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 2cw6_1_A DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPRDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGGCP YAQGASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.699 174.700 -0.002 0.000 1.109 28 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 28 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 29 L N 2.427 123.649 121.223 -0.001 0.000 2.397 29 L HA 0.452 4.793 4.340 0.001 0.000 0.271 29 L C -1.449 175.422 176.870 0.002 0.000 1.148 29 L CA -1.766 53.074 54.840 0.000 0.000 0.825 29 L CB 0.453 42.512 42.059 0.000 0.000 1.117 29 L HN 0.593 nan 8.230 nan 0.000 0.456 30 P HA 0.084 nan 4.420 nan 0.000 0.272 30 P C -0.394 176.914 177.300 0.013 0.000 1.240 30 P CA -0.425 62.680 63.100 0.008 0.000 0.791 30 P CB 1.003 32.708 31.700 0.009 0.000 0.978 31 K N 0.477 120.887 120.400 0.017 0.000 2.262 31 K HA 0.062 4.383 4.320 0.001 0.000 0.200 31 K C 0.980 177.612 176.600 0.053 0.000 1.049 31 K CA 0.942 57.243 56.287 0.024 0.000 0.979 31 K CB 0.208 32.715 32.500 0.011 0.000 0.773 31 K HN 0.572 nan 8.250 nan 0.000 0.474 32 R N 0.244 120.778 120.500 0.058 0.000 2.673 32 R HA 0.527 4.868 4.340 0.001 0.000 0.281 32 R C -0.945 175.393 176.300 0.064 0.000 0.991 32 R CA -0.724 55.438 56.100 0.104 0.000 0.896 32 R CB 1.653 32.041 30.300 0.146 0.000 1.201 32 R HN -0.289 nan 8.270 nan 0.000 0.457 33 V N 2.150 122.094 119.914 0.050 0.000 2.540 33 V HA 0.346 4.467 4.120 0.001 0.000 0.302 33 V C -0.147 175.953 176.094 0.010 0.000 1.035 33 V CA -0.883 61.427 62.300 0.017 0.000 0.873 33 V CB 2.135 33.956 31.823 -0.003 0.000 0.992 33 V HN 0.621 nan 8.190 nan 0.000 0.428 34 K N 5.365 125.770 120.400 0.008 0.000 2.262 34 K HA 0.528 4.849 4.320 0.001 0.000 0.282 34 K C -0.972 175.616 176.600 -0.019 0.000 1.066 34 K CA -0.393 55.894 56.287 0.001 0.000 0.901 34 K CB 0.749 33.257 32.500 0.013 0.000 1.089 34 K HN 0.614 nan 8.250 nan 0.000 0.476 35 I N 4.582 125.132 120.570 -0.033 0.000 2.331 35 I HA 0.139 4.309 4.170 0.001 0.000 0.292 35 I C -0.309 175.782 176.117 -0.043 0.000 0.998 35 I CA -1.005 60.271 61.300 -0.040 0.000 1.267 35 I CB 1.800 39.771 38.000 -0.048 0.000 1.386 35 I HN 0.231 nan 8.210 nan 0.000 0.476 36 V N 5.681 125.569 119.914 -0.043 0.000 2.347 36 V HA 0.187 4.308 4.120 0.001 0.000 0.280 36 V C 0.065 176.137 176.094 -0.036 0.000 1.021 36 V CA -0.601 61.675 62.300 -0.039 0.000 0.847 36 V CB 1.327 33.127 31.823 -0.039 0.000 0.990 36 V HN 0.637 nan 8.190 nan 0.000 0.444 37 E N 4.309 124.491 120.200 -0.030 0.000 2.152 37 E HA 0.295 4.646 4.350 0.001 0.000 0.285 37 E C 0.365 176.975 176.600 0.016 0.000 1.043 37 E CA -0.283 56.106 56.400 -0.018 0.000 0.839 37 E CB 1.484 31.170 29.700 -0.023 0.000 1.069 37 E HN 0.522 nan 8.360 nan 0.000 0.399 38 V N 2.355 122.282 119.914 0.022 0.000 3.427 38 V HA 0.418 4.538 4.120 0.001 0.000 0.305 38 V C 1.438 177.569 176.094 0.063 0.000 1.412 38 V CA 0.573 62.917 62.300 0.073 0.000 1.086 38 V CB 0.276 32.178 31.823 0.132 0.000 0.964 38 V HN 0.587 nan 8.190 nan 0.000 0.439 39 G N 2.433 111.254 108.800 0.035 0.000 2.476 39 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 39 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 39 G C 0.204 175.131 174.900 0.046 0.000 1.164 39 G CA 1.589 46.708 45.100 0.032 0.000 0.768 39 G HN 0.631 nan 8.290 nan 0.000 0.560 40 P HA -0.054 nan 4.420 nan 0.000 0.225 40 P C 1.485 178.825 177.300 0.067 0.000 1.148 40 P CA 0.894 64.034 63.100 0.067 0.000 0.779 40 P CB 0.204 31.955 31.700 0.085 0.000 0.780 41 R N 0.132 120.677 120.500 0.075 0.000 2.055 41 R HA 0.040 4.381 4.340 0.001 0.000 0.190 41 R C 1.879 178.213 176.300 0.058 0.000 1.443 41 R CA 0.843 56.987 56.100 0.073 0.000 1.188 41 R CB -1.070 29.290 30.300 0.101 0.000 1.068 41 R HN -0.139 nan 8.270 nan 0.000 0.475 42 D N -0.099 120.347 120.400 0.078 0.000 2.133 42 D HA -0.096 4.545 4.640 0.001 0.000 0.195 42 D C 1.595 177.926 176.300 0.051 0.000 0.997 42 D CA 1.866 55.911 54.000 0.075 0.000 0.840 42 D CB -0.460 40.441 40.800 0.168 0.000 0.947 42 D HN 0.449 nan 8.370 nan 0.000 0.452 43 G N 0.066 108.892 108.800 0.043 0.000 2.464 43 G HA2 -0.189 3.771 3.960 0.001 0.000 0.214 43 G HA3 -0.189 3.771 3.960 0.001 0.000 0.214 43 G C 1.505 176.411 174.900 0.010 0.000 1.218 43 G CA 0.593 45.703 45.100 0.016 0.000 0.794 43 G HN 0.283 nan 8.290 nan 0.000 0.542 44 L N 0.701 121.934 121.223 0.018 0.000 2.131 44 L HA -0.032 4.309 4.340 0.001 0.000 0.210 44 L C 2.829 179.706 176.870 0.012 0.000 1.092 44 L CA 1.662 56.509 54.840 0.012 0.000 0.759 44 L CB -0.812 41.259 42.059 0.019 0.000 0.903 44 L HN 0.398 nan 8.230 nan 0.000 0.435 45 Q N -0.267 119.544 119.800 0.019 0.000 2.124 45 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 45 Q C 0.838 176.848 176.000 0.016 0.000 0.977 45 Q CA 1.749 57.564 55.803 0.019 0.000 0.850 45 Q CB 0.061 28.809 28.738 0.018 0.000 0.901 45 Q HN 0.548 nan 8.270 nan 0.000 0.429 46 N N 0.467 119.175 118.700 0.013 0.000 2.320 46 N HA 0.077 4.817 4.740 0.001 0.000 0.237 46 N C -1.208 174.299 175.510 -0.005 0.000 1.129 46 N CA -0.156 52.900 53.050 0.009 0.000 0.854 46 N CB 0.709 39.205 38.487 0.015 0.000 1.083 46 N HN 0.109 nan 8.380 nan 0.000 0.504 47 E N 0.202 120.398 120.200 -0.007 0.000 2.214 47 E HA 0.270 4.621 4.350 0.001 0.000 0.274 47 E C 0.442 177.033 176.600 -0.015 0.000 0.977 47 E CA -0.493 55.898 56.400 -0.016 0.000 0.827 47 E CB 0.939 30.628 29.700 -0.019 0.000 1.130 47 E HN -0.166 nan 8.360 nan 0.000 0.394 48 K N 1.346 121.735 120.400 -0.019 0.000 2.026 48 K HA 0.033 4.353 4.320 0.001 0.000 0.208 48 K C 0.308 176.897 176.600 -0.018 0.000 1.048 48 K CA 1.106 57.382 56.287 -0.018 0.000 0.929 48 K CB -0.191 32.297 32.500 -0.021 0.000 0.713 48 K HN 0.387 nan 8.250 nan 0.000 0.439 49 N N 0.708 119.394 118.700 -0.024 0.000 2.493 49 N HA 0.238 4.979 4.740 0.001 0.000 0.275 49 N C -0.033 175.462 175.510 -0.024 0.000 1.186 49 N CA -0.389 52.645 53.050 -0.026 0.000 0.978 49 N CB 0.809 39.275 38.487 -0.034 0.000 1.184 49 N HN 0.156 nan 8.380 nan 0.000 0.487 50 I N -2.224 118.333 120.570 -0.023 0.000 2.693 50 I HA 0.675 4.845 4.170 0.001 0.000 0.303 50 I C -0.052 176.049 176.117 -0.027 0.000 1.025 50 I CA -1.136 60.152 61.300 -0.020 0.000 1.086 50 I CB 1.816 39.807 38.000 -0.014 0.000 1.268 50 I HN 0.164 nan 8.210 nan 0.000 0.440 51 V N 1.378 121.277 119.914 -0.024 0.000 2.919 51 V HA 0.692 4.812 4.120 0.001 0.000 0.316 51 V C 0.452 176.539 176.094 -0.012 0.000 1.077 51 V CA -0.444 61.840 62.300 -0.027 0.000 0.977 51 V CB 1.218 33.019 31.823 -0.036 0.000 1.039 51 V HN 1.036 nan 8.190 nan 0.000 0.441 52 S N 1.526 117.223 115.700 -0.006 0.000 2.589 52 S HA 0.124 4.594 4.470 0.001 0.000 0.265 52 S C 1.098 175.704 174.600 0.010 0.000 1.342 52 S CA 0.529 58.729 58.200 0.000 0.000 1.005 52 S CB 0.658 63.861 63.200 0.006 0.000 0.909 52 S HN 0.937 nan 8.310 nan 0.000 0.555 53 T N 2.890 117.444 114.554 0.001 0.000 2.720 53 T HA -0.014 4.337 4.350 0.001 0.000 0.268 53 T C -0.797 173.917 174.700 0.024 0.000 1.037 53 T CA 1.595 63.696 62.100 0.001 0.000 1.144 53 T CB -1.372 67.486 68.868 -0.017 0.000 0.864 53 T HN 0.677 nan 8.240 nan 0.000 0.444 54 P HA 0.005 nan 4.420 nan 0.000 0.218 54 P C 1.624 178.981 177.300 0.094 0.000 1.149 54 P CA 0.756 63.885 63.100 0.048 0.000 0.817 54 P CB -0.250 31.475 31.700 0.043 0.000 0.785 55 V N 1.062 121.046 119.914 0.117 0.000 2.307 55 V HA -0.225 3.896 4.120 0.001 0.000 0.245 55 V C 2.617 178.836 176.094 0.209 0.000 1.045 55 V CA 1.868 64.297 62.300 0.216 0.000 1.024 55 V CB -1.148 30.739 31.823 0.106 0.000 0.651 55 V HN 0.132 nan 8.190 nan 0.000 0.449 56 K N -0.052 120.416 120.400 0.112 0.000 2.032 56 K HA -0.163 4.157 4.320 0.001 0.000 0.209 56 K C 2.071 178.725 176.600 0.090 0.000 1.048 56 K CA 1.857 58.200 56.287 0.094 0.000 0.927 56 K CB -0.407 32.124 32.500 0.052 0.000 0.712 56 K HN 0.385 nan 8.250 nan 0.000 0.441 57 I N 1.204 121.812 120.570 0.064 0.000 2.226 57 I HA -0.292 3.879 4.170 0.001 0.000 0.245 57 I C 2.602 178.740 176.117 0.035 0.000 1.100 57 I CA 1.227 62.552 61.300 0.040 0.000 1.374 57 I CB -0.185 37.828 38.000 0.022 0.000 1.057 57 I HN 0.174 nan 8.210 nan 0.000 0.413 58 K N 0.948 121.373 120.400 0.040 0.000 2.057 58 K HA -0.217 4.103 4.320 0.001 0.000 0.206 58 K C 2.215 178.765 176.600 -0.082 0.000 1.050 58 K CA 1.319 57.569 56.287 -0.062 0.000 0.935 58 K CB -0.121 32.302 32.500 -0.128 0.000 0.715 58 K HN 0.111 nan 8.250 nan 0.000 0.439 59 L N 1.572 122.862 121.223 0.111 0.000 2.042 59 L HA -0.157 4.183 4.340 0.001 0.000 0.210 59 L C 1.883 178.790 176.870 0.063 0.000 1.076 59 L CA 1.658 56.595 54.840 0.163 0.000 0.749 59 L CB -0.292 41.921 42.059 0.256 0.000 0.893 59 L HN 0.239 nan 8.230 nan 0.000 0.432 60 I N -0.361 120.247 120.570 0.064 0.000 2.252 60 I HA -0.247 3.924 4.170 0.001 0.000 0.245 60 I C 1.927 178.055 176.117 0.019 0.000 1.102 60 I CA 1.248 62.587 61.300 0.065 0.000 1.385 60 I CB -0.543 37.514 38.000 0.094 0.000 1.064 60 I HN 0.273 nan 8.210 nan 0.000 0.414 61 D N 0.540 120.940 120.400 0.000 0.000 2.178 61 D HA -0.158 4.482 4.640 0.001 0.000 0.201 61 D C 2.264 178.500 176.300 -0.108 0.000 0.980 61 D CA 1.300 55.292 54.000 -0.013 0.000 0.842 61 D CB -0.148 40.688 40.800 0.059 0.000 0.948 61 D HN 0.324 nan 8.370 nan 0.000 0.472 62 M N -0.251 119.289 119.600 -0.100 0.000 2.229 62 M HA -0.048 4.433 4.480 0.001 0.000 0.264 62 M C 2.038 178.273 176.300 -0.108 0.000 1.063 62 M CA 0.852 56.086 55.300 -0.111 0.000 1.114 62 M CB -0.030 32.492 32.600 -0.129 0.000 1.387 62 M HN 0.007 nan 8.290 nan 0.000 0.420 63 L N -1.102 120.066 121.223 -0.091 0.000 2.156 63 L HA -0.116 4.225 4.340 0.001 0.000 0.208 63 L C 2.501 179.260 176.870 -0.185 0.000 1.095 63 L CA 0.728 55.513 54.840 -0.092 0.000 0.770 63 L CB -0.584 41.450 42.059 -0.041 0.000 0.914 63 L HN 0.205 nan 8.230 nan 0.000 0.439 64 S N -0.174 115.338 115.700 -0.313 0.000 2.368 64 S HA -0.181 4.289 4.470 0.001 0.000 0.225 64 S C 1.817 176.005 174.600 -0.687 0.000 1.030 64 S CA 1.211 59.029 58.200 -0.636 0.000 0.999 64 S CB -0.187 62.266 63.200 -1.245 0.000 0.844 64 S HN 0.443 nan 8.310 nan 0.000 0.459 65 E N 1.139 121.029 120.200 -0.517 0.000 2.204 65 E HA -0.026 4.325 4.350 0.001 0.000 0.194 65 E C 1.952 178.495 176.600 -0.094 0.000 0.989 65 E CA 0.790 57.085 56.400 -0.175 0.000 0.824 65 E CB -0.157 29.524 29.700 -0.032 0.000 0.756 65 E HN 0.516 nan 8.360 nan 0.000 0.477 66 A N 0.072 122.820 122.820 -0.119 0.000 2.206 66 A HA 0.192 4.513 4.320 0.001 0.000 0.211 66 A C 1.753 179.296 177.584 -0.068 0.000 1.158 66 A CA 0.912 52.907 52.037 -0.069 0.000 0.761 66 A CB -0.203 18.761 19.000 -0.060 0.000 0.801 66 A HN 0.340 nan 8.150 nan 0.000 0.473 67 G N -1.758 106.985 108.800 -0.094 0.000 2.159 67 G HA2 -0.159 3.802 3.960 0.001 0.000 0.227 67 G HA3 -0.159 3.802 3.960 0.001 0.000 0.227 67 G C -0.010 174.841 174.900 -0.082 0.000 0.986 67 G CA 0.009 45.069 45.100 -0.067 0.000 0.651 67 G HN 0.268 nan 8.290 nan 0.000 0.523 68 L N 1.813 122.971 121.223 -0.108 0.000 2.453 68 L HA 0.300 4.641 4.340 0.001 0.000 0.272 68 L C 2.071 178.869 176.870 -0.120 0.000 1.182 68 L CA 1.428 56.206 54.840 -0.104 0.000 0.858 68 L CB 1.031 43.028 42.059 -0.103 0.000 1.120 68 L HN 0.513 nan 8.230 nan 0.000 0.474 69 S N 2.172 117.814 115.700 -0.097 0.000 2.478 69 S HA 0.051 4.522 4.470 0.001 0.000 0.222 69 S C 0.415 174.924 174.600 -0.151 0.000 1.008 69 S CA 0.066 58.208 58.200 -0.096 0.000 0.928 69 S CB 0.324 63.499 63.200 -0.042 0.000 0.781 69 S HN 0.459 nan 8.310 nan 0.000 0.518 70 V N 0.658 120.484 119.914 -0.148 0.000 2.733 70 V HA 0.676 4.797 4.120 0.001 0.000 0.306 70 V C -1.948 174.058 176.094 -0.145 0.000 1.084 70 V CA -1.178 61.022 62.300 -0.168 0.000 0.905 70 V CB 1.809 33.588 31.823 -0.074 0.000 1.010 70 V HN 0.390 nan 8.190 nan 0.000 0.424 71 I N 4.924 125.386 120.570 -0.179 0.000 2.468 71 I HA 0.436 4.607 4.170 0.001 0.000 0.284 71 I C -0.028 176.124 176.117 0.058 0.000 1.038 71 I CA -0.430 60.839 61.300 -0.051 0.000 1.083 71 I CB 1.924 39.909 38.000 -0.024 0.000 1.223 71 I HN 0.705 nan 8.210 nan 0.000 0.443 72 E N 3.861 124.110 120.200 0.081 0.000 2.328 72 E HA 0.061 4.412 4.350 0.001 0.000 0.265 72 E C 0.391 177.083 176.600 0.154 0.000 1.057 72 E CA 0.201 56.680 56.400 0.132 0.000 0.916 72 E CB 0.882 30.670 29.700 0.147 0.000 0.993 72 E HN 0.588 nan 8.360 nan 0.000 0.446 73 T N 2.258 116.928 114.554 0.193 0.000 2.983 73 T HA 0.021 4.372 4.350 0.001 0.000 0.250 73 T C 0.637 175.426 174.700 0.149 0.000 1.037 73 T CA 0.813 63.027 62.100 0.191 0.000 1.142 73 T CB 0.353 69.363 68.868 0.238 0.000 0.876 73 T HN 0.535 nan 8.240 nan 0.000 0.455 74 T N -0.474 114.179 114.554 0.165 0.000 2.661 74 T HA 0.481 4.832 4.350 0.001 0.000 0.305 74 T C -2.062 172.720 174.700 0.137 0.000 1.535 74 T CA -0.508 61.661 62.100 0.115 0.000 1.000 74 T CB 1.266 70.172 68.868 0.063 0.000 1.811 74 T HN 0.008 nan 8.240 nan 0.000 0.471 75 S N 0.089 115.822 115.700 0.055 0.000 2.614 75 S HA 0.646 5.117 4.470 0.001 0.000 0.288 75 S C -1.451 173.039 174.600 -0.183 0.000 1.137 75 S CA -0.565 57.677 58.200 0.069 0.000 0.992 75 S CB 0.495 63.728 63.200 0.056 0.000 1.026 75 S HN 0.501 nan 8.310 nan 0.000 0.486 76 F N 4.259 124.093 119.950 -0.195 0.000 2.606 76 F HA 0.375 4.902 4.527 0.001 0.000 0.347 76 F C 0.438 176.054 175.800 -0.306 0.000 1.207 76 F CA -0.191 57.484 58.000 -0.543 0.000 1.306 76 F CB 0.693 39.532 39.000 -0.268 0.000 1.657 76 F HN 0.356 nan 8.300 nan 0.000 0.606 77 V N 0.718 120.514 119.914 -0.197 0.000 2.881 77 V HA 0.475 4.596 4.120 0.001 0.000 0.316 77 V C 0.149 176.241 176.094 -0.003 0.000 1.070 77 V CA -0.702 61.623 62.300 0.041 0.000 0.976 77 V CB 2.098 34.019 31.823 0.163 0.000 1.038 77 V HN 0.326 nan 8.190 nan 0.000 0.446 78 S N 4.915 120.593 115.700 -0.036 0.000 2.546 78 S HA 0.180 4.651 4.470 0.001 0.000 0.290 78 S C -1.621 172.913 174.600 -0.109 0.000 1.290 78 S CA -0.062 57.996 58.200 -0.238 0.000 1.069 78 S CB 0.907 63.580 63.200 -0.879 0.000 0.846 78 S HN 0.738 nan 8.310 nan 0.000 0.495 79 P HA -0.013 nan 4.420 nan 0.000 0.221 79 P C 1.038 178.315 177.300 -0.038 0.000 1.150 79 P CA 0.767 63.856 63.100 -0.017 0.000 0.800 79 P CB 0.167 31.851 31.700 -0.027 0.000 0.787 80 K N -1.803 118.506 120.400 -0.151 0.000 2.365 80 K HA -0.063 4.258 4.320 0.001 0.000 0.199 80 K C 1.512 178.173 176.600 0.103 0.000 1.045 80 K CA 0.931 57.157 56.287 -0.101 0.000 0.962 80 K CB -0.510 31.856 32.500 -0.223 0.000 0.759 80 K HN 0.328 nan 8.250 nan 0.000 0.469 81 W N -0.139 121.187 121.300 0.044 0.000 2.699 81 W HA 0.176 4.837 4.660 0.001 0.000 0.267 81 W C 0.637 177.179 176.519 0.039 0.000 1.182 81 W CA -0.237 57.134 57.345 0.043 0.000 1.453 81 W CB -0.146 29.349 29.460 0.058 0.000 1.054 81 W HN -0.270 nan 8.180 nan 0.000 0.595 82 V N 3.740 123.807 119.914 0.255 0.000 2.516 82 V HA 0.318 4.438 4.120 0.001 0.000 0.271 82 V C -1.535 174.619 176.094 0.100 0.000 0.992 82 V CA -1.889 60.503 62.300 0.154 0.000 0.857 82 V CB 1.869 33.780 31.823 0.146 0.000 1.047 82 V HN -0.250 nan 8.190 nan 0.000 0.455 83 P HA -0.142 nan 4.420 nan 0.000 0.220 83 P C 0.893 178.207 177.300 0.024 0.000 1.148 83 P CA 1.174 64.297 63.100 0.037 0.000 0.803 83 P CB 0.428 32.145 31.700 0.027 0.000 0.782 84 Q N -1.020 118.799 119.800 0.030 0.000 2.364 84 Q HA 0.009 4.350 4.340 0.001 0.000 0.209 84 Q C 1.795 177.806 176.000 0.019 0.000 0.977 84 Q CA 1.132 56.946 55.803 0.018 0.000 0.885 84 Q CB -0.576 28.174 28.738 0.020 0.000 0.941 84 Q HN 0.280 nan 8.270 nan 0.000 0.464 85 M N -0.988 118.635 119.600 0.040 0.000 2.356 85 M HA 0.280 4.761 4.480 0.001 0.000 0.262 85 M C 1.353 177.702 176.300 0.081 0.000 1.097 85 M CA 0.293 55.627 55.300 0.057 0.000 0.991 85 M CB 0.146 32.792 32.600 0.076 0.000 1.450 85 M HN 0.302 nan 8.290 nan 0.000 0.495 86 G N 1.981 110.786 108.800 0.008 0.000 2.499 86 G HA2 -0.228 3.733 3.960 0.001 0.000 0.221 86 G HA3 -0.228 3.733 3.960 0.001 0.000 0.221 86 G C 0.731 175.420 174.900 -0.352 0.000 1.109 86 G CA 1.179 46.222 45.100 -0.095 0.000 0.749 86 G HN 0.596 nan 8.290 nan 0.000 0.568 87 D N 0.040 120.276 120.400 -0.274 0.000 2.395 87 D HA 0.049 4.690 4.640 0.001 0.000 0.226 87 D C 1.496 177.574 176.300 -0.371 0.000 1.146 87 D CA 0.003 53.818 54.000 -0.309 0.000 0.830 87 D CB -0.922 39.788 40.800 -0.150 0.000 0.958 87 D HN 0.591 nan 8.370 nan 0.000 0.501 88 H N -0.932 117.972 119.070 -0.277 0.000 2.394 88 H HA -0.157 4.400 4.556 0.001 0.000 0.297 88 H C 1.431 176.485 175.328 -0.457 0.000 1.113 88 H CA 2.019 57.770 56.048 -0.495 0.000 1.277 88 H CB -1.187 27.991 29.762 -0.973 0.000 1.370 88 H HN 0.023 nan 8.280 nan 0.000 0.506 89 T N 1.222 115.560 114.554 -0.361 0.000 2.737 89 T HA -0.164 4.187 4.350 0.001 0.000 0.265 89 T C 1.812 176.526 174.700 0.023 0.000 1.038 89 T CA 1.542 63.662 62.100 0.034 0.000 1.144 89 T CB -0.155 68.756 68.868 0.072 0.000 0.866 89 T HN 0.735 nan 8.240 nan 0.000 0.434 90 E N 1.352 121.513 120.200 -0.065 0.000 2.204 90 E HA -0.053 4.298 4.350 0.001 0.000 0.194 90 E C 2.205 178.794 176.600 -0.017 0.000 0.989 90 E CA 0.735 57.115 56.400 -0.034 0.000 0.824 90 E CB -0.708 28.960 29.700 -0.054 0.000 0.756 90 E HN 0.345 nan 8.360 nan 0.000 0.477 91 V N 1.475 121.374 119.914 -0.026 0.000 2.323 91 V HA -0.205 3.916 4.120 0.001 0.000 0.244 91 V C 2.452 178.561 176.094 0.024 0.000 1.041 91 V CA 1.404 63.704 62.300 -0.001 0.000 1.025 91 V CB -0.512 31.311 31.823 0.000 0.000 0.656 91 V HN 0.175 nan 8.190 nan 0.000 0.451 92 L N 0.157 121.425 121.223 0.075 0.000 2.131 92 L HA -0.133 4.208 4.340 0.001 0.000 0.210 92 L C 2.218 179.111 176.870 0.038 0.000 1.092 92 L CA 1.951 56.852 54.840 0.102 0.000 0.759 92 L CB -0.624 41.594 42.059 0.265 0.000 0.903 92 L HN 0.217 nan 8.230 nan 0.000 0.435 93 K N -1.328 119.098 120.400 0.043 0.000 2.365 93 K HA 0.105 4.426 4.320 0.001 0.000 0.197 93 K C 1.825 178.419 176.600 -0.011 0.000 1.042 93 K CA 0.691 56.987 56.287 0.015 0.000 0.987 93 K CB -0.171 32.345 32.500 0.026 0.000 0.779 93 K HN 0.477 nan 8.250 nan 0.000 0.484 94 G N 1.818 110.610 108.800 -0.013 0.000 2.662 94 G HA2 0.037 3.998 3.960 0.001 0.000 0.212 94 G HA3 0.037 3.998 3.960 0.001 0.000 0.212 94 G C 0.786 175.668 174.900 -0.030 0.000 1.141 94 G CA -0.227 44.862 45.100 -0.018 0.000 0.797 94 G HN 0.255 nan 8.290 nan 0.000 0.531 95 I N -0.895 119.641 120.570 -0.056 0.000 2.754 95 I HA 0.320 4.491 4.170 0.001 0.000 0.285 95 I C -0.242 175.819 176.117 -0.095 0.000 1.166 95 I CA -0.721 60.529 61.300 -0.083 0.000 1.417 95 I CB 0.592 38.489 38.000 -0.171 0.000 1.382 95 I HN -0.030 nan 8.210 nan 0.000 0.588 96 Q N 4.373 124.172 119.800 -0.001 0.000 2.352 96 Q HA 0.229 4.569 4.340 0.001 0.000 0.260 96 Q C -0.809 175.221 176.000 0.050 0.000 0.976 96 Q CA -0.415 55.423 55.803 0.058 0.000 0.881 96 Q CB 0.804 29.670 28.738 0.213 0.000 1.235 96 Q HN 0.429 nan 8.270 nan 0.000 0.419 97 K N 3.195 123.605 120.400 0.016 0.000 2.296 97 K HA 0.253 4.573 4.320 0.001 0.000 0.257 97 K C -0.788 175.981 176.600 0.281 0.000 1.088 97 K CA -0.259 56.073 56.287 0.076 0.000 0.980 97 K CB 0.087 32.595 32.500 0.014 0.000 1.430 97 K HN 0.373 nan 8.250 nan 0.000 0.441 98 F N 2.788 122.876 119.950 0.231 0.000 2.506 98 F HA 0.145 4.672 4.527 0.001 0.000 0.351 98 F C -1.390 174.496 175.800 0.143 0.000 1.136 98 F CA -1.937 56.162 58.000 0.165 0.000 1.298 98 F CB -0.245 38.854 39.000 0.164 0.000 1.145 98 F HN 0.280 nan 8.300 nan 0.000 0.593 99 P HA 0.163 nan 4.420 nan 0.000 0.264 99 P C 0.648 178.027 177.300 0.131 0.000 1.193 99 P CA 1.117 64.293 63.100 0.128 0.000 0.763 99 P CB 0.475 32.216 31.700 0.069 0.000 0.810 100 G N 2.969 111.825 108.800 0.093 0.000 2.284 100 G HA2 -0.280 3.681 3.960 0.001 0.000 0.261 100 G HA3 -0.280 3.681 3.960 0.001 0.000 0.261 100 G C 0.290 175.209 174.900 0.031 0.000 0.997 100 G CA -0.215 44.920 45.100 0.057 0.000 0.621 100 G HN 0.508 nan 8.290 nan 0.000 0.534 101 I N 1.501 122.098 120.570 0.046 0.000 2.474 101 I HA 0.219 4.390 4.170 0.001 0.000 0.287 101 I C 0.326 176.297 176.117 -0.243 0.000 1.048 101 I CA -0.356 60.873 61.300 -0.119 0.000 1.383 101 I CB 0.871 38.778 38.000 -0.154 0.000 1.412 101 I HN 0.157 nan 8.210 nan 0.000 0.531 102 N N 5.138 123.643 118.700 -0.326 0.000 2.456 102 N HA 0.356 5.097 4.740 0.001 0.000 0.288 102 N C -1.399 173.843 175.510 -0.447 0.000 1.059 102 N CA -0.461 52.448 53.050 -0.235 0.000 0.946 102 N CB 1.059 39.490 38.487 -0.094 0.000 1.150 102 N HN 0.413 nan 8.380 nan 0.000 0.479 103 Y N 1.223 121.556 120.300 0.055 0.000 2.562 103 Y HA 0.296 4.847 4.550 0.001 0.000 0.363 103 Y C -2.132 173.816 175.900 0.081 0.000 0.991 103 Y CA -2.047 56.093 58.100 0.067 0.000 1.121 103 Y CB 0.331 38.834 38.460 0.073 0.000 1.159 103 Y HN 0.393 nan 8.280 nan 0.000 0.651 104 P HA 0.139 nan 4.420 nan 0.000 0.271 104 P C -0.386 177.027 177.300 0.188 0.000 1.218 104 P CA 0.121 63.313 63.100 0.153 0.000 0.780 104 P CB 2.105 33.877 31.700 0.121 0.000 0.901 105 V N 0.310 120.338 119.914 0.190 0.000 2.823 105 V HA 0.481 4.601 4.120 0.001 0.000 0.312 105 V C -0.410 175.829 176.094 0.241 0.000 1.072 105 V CA -1.338 61.110 62.300 0.247 0.000 0.937 105 V CB 1.633 33.659 31.823 0.337 0.000 1.013 105 V HN 0.172 nan 8.190 nan 0.000 0.430 106 L N 3.744 125.123 121.223 0.260 0.000 2.380 106 L HA 0.656 4.997 4.340 0.001 0.000 0.273 106 L C 0.827 177.874 176.870 0.296 0.000 1.138 106 L CA 0.883 55.873 54.840 0.249 0.000 0.832 106 L CB 1.533 43.693 42.059 0.169 0.000 1.124 106 L HN 1.097 nan 8.230 nan 0.000 0.454 107 T N 0.471 115.213 114.554 0.313 0.000 3.077 107 T HA 0.340 4.691 4.350 0.001 0.000 0.359 107 T C -1.866 173.058 174.700 0.374 0.000 1.108 107 T CA -1.228 61.068 62.100 0.328 0.000 1.170 107 T CB 1.243 70.312 68.868 0.334 0.000 1.045 107 T HN 0.435 nan 8.240 nan 0.000 0.505 108 P HA -0.053 nan 4.420 nan 0.000 0.222 108 P C -0.026 177.477 177.300 0.340 0.000 1.147 108 P CA 0.905 64.289 63.100 0.474 0.000 0.790 108 P CB 0.064 32.089 31.700 0.541 0.000 0.780 109 N N -2.649 116.231 118.700 0.300 0.000 3.039 109 N HA 0.128 4.868 4.740 0.001 0.000 0.257 109 N C 0.315 175.964 175.510 0.232 0.000 1.497 109 N CA -0.890 52.301 53.050 0.236 0.000 0.861 109 N CB -0.131 38.485 38.487 0.215 0.000 1.479 109 N HN -0.321 nan 8.380 nan 0.000 0.547 110 L N 0.473 121.802 121.223 0.177 0.000 2.042 110 L HA 0.025 4.366 4.340 0.001 0.000 0.210 110 L C 1.652 178.653 176.870 0.217 0.000 1.076 110 L CA 1.953 56.903 54.840 0.184 0.000 0.749 110 L CB -0.803 41.325 42.059 0.114 0.000 0.893 110 L HN 0.688 nan 8.230 nan 0.000 0.432 111 K N -0.913 119.588 120.400 0.168 0.000 2.057 111 K HA -0.086 4.235 4.320 0.001 0.000 0.207 111 K C 2.008 178.698 176.600 0.149 0.000 1.049 111 K CA 1.295 57.665 56.287 0.139 0.000 0.931 111 K CB -0.783 31.781 32.500 0.107 0.000 0.714 111 K HN 0.508 nan 8.250 nan 0.000 0.440 112 G N 0.729 109.638 108.800 0.182 0.000 2.421 112 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 112 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 112 G C 1.339 176.313 174.900 0.123 0.000 1.143 112 G CA 0.124 45.336 45.100 0.187 0.000 0.784 112 G HN 0.241 nan 8.290 nan 0.000 0.541 113 F N 1.389 121.363 119.950 0.040 0.000 2.102 113 F HA -0.011 4.517 4.527 0.001 0.000 0.298 113 F C 2.585 178.349 175.800 -0.060 0.000 1.105 113 F CA 1.893 59.886 58.000 -0.013 0.000 1.239 113 F CB 0.101 39.123 39.000 0.037 0.000 0.991 113 F HN 0.179 nan 8.300 nan 0.000 0.474 114 E N 0.290 120.516 120.200 0.044 0.000 2.110 114 E HA -0.156 4.194 4.350 0.001 0.000 0.193 114 E C 2.252 178.765 176.600 -0.145 0.000 0.988 114 E CA 1.323 57.693 56.400 -0.050 0.000 0.804 114 E CB -0.435 29.311 29.700 0.077 0.000 0.745 114 E HN 0.488 nan 8.360 nan 0.000 0.458 115 A N 0.682 123.450 122.820 -0.087 0.000 1.898 115 A HA -0.063 4.258 4.320 0.001 0.000 0.216 115 A C 2.357 179.735 177.584 -0.342 0.000 1.181 115 A CA 1.680 53.693 52.037 -0.041 0.000 0.620 115 A CB -0.832 18.293 19.000 0.209 0.000 0.819 115 A HN 0.311 nan 8.150 nan 0.000 0.442 116 A N -0.414 121.906 122.820 -0.833 0.000 1.883 116 A HA -0.051 4.269 4.320 0.001 0.000 0.217 116 A C 2.231 179.394 177.584 -0.703 0.000 1.186 116 A CA 1.950 53.147 52.037 -1.399 0.000 0.624 116 A CB -1.023 17.232 19.000 -1.241 0.000 0.822 116 A HN 0.420 nan 8.150 nan 0.000 0.444 117 V N -0.185 119.361 119.914 -0.613 0.000 2.343 117 V HA -0.241 3.880 4.120 0.001 0.000 0.247 117 V C 3.014 178.961 176.094 -0.245 0.000 1.051 117 V CA 1.916 63.953 62.300 -0.438 0.000 1.036 117 V CB -1.246 30.286 31.823 -0.485 0.000 0.654 117 V HN 0.616 nan 8.190 nan 0.000 0.451 118 A N -0.169 122.532 122.820 -0.198 0.000 2.019 118 A HA 0.019 4.340 4.320 0.001 0.000 0.219 118 A C 2.179 179.728 177.584 -0.059 0.000 1.164 118 A CA 1.697 53.679 52.037 -0.092 0.000 0.644 118 A CB -0.474 18.498 19.000 -0.048 0.000 0.805 118 A HN 0.596 nan 8.150 nan 0.000 0.449 119 A N -2.083 120.688 122.820 -0.082 0.000 2.251 119 A HA 0.439 4.760 4.320 0.001 0.000 0.209 119 A C 1.653 179.226 177.584 -0.019 0.000 1.187 119 A CA 1.113 53.153 52.037 0.006 0.000 0.823 119 A CB -0.671 18.417 19.000 0.146 0.000 0.846 119 A HN 1.782 nan 8.150 nan 0.000 0.486 120 G N -1.905 106.851 108.800 -0.074 0.000 2.176 120 G HA2 0.124 4.084 3.960 0.001 0.000 0.232 120 G HA3 0.124 4.084 3.960 0.001 0.000 0.232 120 G C 0.473 175.338 174.900 -0.058 0.000 0.986 120 G CA 0.109 45.178 45.100 -0.053 0.000 0.643 120 G HN 1.566 nan 8.290 nan 0.000 0.522 121 A N -0.014 122.736 122.820 -0.118 0.000 2.531 121 A HA 0.576 4.897 4.320 0.001 0.000 0.236 121 A C 1.196 178.738 177.584 -0.071 0.000 1.062 121 A CA 1.311 53.292 52.037 -0.093 0.000 0.760 121 A CB 0.251 19.128 19.000 -0.205 0.000 0.995 121 A HN 0.429 nan 8.150 nan 0.000 0.501 122 K N 0.184 120.581 120.400 -0.004 0.000 2.412 122 K HA 0.166 4.487 4.320 0.001 0.000 0.202 122 K C 0.100 176.713 176.600 0.022 0.000 1.102 122 K CA 0.298 56.588 56.287 0.004 0.000 1.027 122 K CB 0.873 33.387 32.500 0.023 0.000 0.931 122 K HN 0.838 nan 8.250 nan 0.000 0.557 123 E N 1.428 121.655 120.200 0.045 0.000 2.321 123 E HA 0.260 4.611 4.350 0.001 0.000 0.278 123 E C -1.443 175.223 176.600 0.108 0.000 0.902 123 E CA -0.751 55.699 56.400 0.083 0.000 0.758 123 E CB 2.166 31.917 29.700 0.085 0.000 1.213 123 E HN -0.052 nan 8.360 nan 0.000 0.426 124 V N 0.256 120.263 119.914 0.154 0.000 3.126 124 V HA 0.832 4.952 4.120 0.001 0.000 0.314 124 V C -1.020 175.174 176.094 0.167 0.000 1.138 124 V CA -0.659 61.747 62.300 0.177 0.000 1.034 124 V CB 1.887 33.870 31.823 0.267 0.000 1.075 124 V HN 0.414 nan 8.190 nan 0.000 0.442 125 V N 3.180 123.200 119.914 0.177 0.000 2.638 125 V HA 0.602 4.722 4.120 0.001 0.000 0.306 125 V C -0.223 175.985 176.094 0.189 0.000 1.052 125 V CA -0.337 62.047 62.300 0.140 0.000 0.885 125 V CB 1.508 33.439 31.823 0.179 0.000 0.999 125 V HN 1.031 nan 8.190 nan 0.000 0.424 126 I N 1.760 122.367 120.570 0.062 0.000 2.693 126 I HA 0.889 5.060 4.170 0.001 0.000 0.303 126 I C -1.071 175.090 176.117 0.074 0.000 1.025 126 I CA -0.732 60.589 61.300 0.035 0.000 1.086 126 I CB 2.184 40.003 38.000 -0.301 0.000 1.268 126 I HN 0.583 nan 8.210 nan 0.000 0.440 127 F N 1.826 121.730 119.950 -0.075 0.000 2.547 127 F HA 0.971 5.499 4.527 0.001 0.000 0.316 127 F C -0.212 175.754 175.800 0.277 0.000 1.121 127 F CA -0.808 57.239 58.000 0.079 0.000 0.911 127 F CB 1.143 40.188 39.000 0.075 0.000 1.179 127 F HN 0.750 nan 8.300 nan 0.000 0.443 128 G N 0.648 109.664 108.800 0.361 0.000 3.211 128 G HA2 0.904 4.865 3.960 0.001 0.000 0.262 128 G HA3 0.904 4.865 3.960 0.001 0.000 0.262 128 G C -1.916 173.101 174.900 0.194 0.000 1.352 128 G CA -0.691 44.568 45.100 0.265 0.000 1.004 128 G HN 1.260 nan 8.290 nan 0.000 0.559 129 A N -2.281 120.592 122.820 0.088 0.000 2.587 129 A HA 0.761 5.081 4.320 0.001 0.000 0.293 129 A C 0.261 177.860 177.584 0.026 0.000 1.087 129 A CA 0.312 52.356 52.037 0.012 0.000 0.692 129 A CB 1.276 20.263 19.000 -0.022 0.000 1.291 129 A HN 1.890 nan 8.150 nan 0.000 0.407 130 A N 0.067 122.883 122.820 -0.007 0.000 2.308 130 A HA 0.519 4.840 4.320 0.001 0.000 0.217 130 A C 0.927 178.524 177.584 0.021 0.000 1.216 130 A CA 0.956 53.008 52.037 0.025 0.000 0.864 130 A CB -0.303 18.706 19.000 0.015 0.000 0.902 130 A HN 1.306 nan 8.150 nan 0.000 0.499 131 S N -0.156 115.558 115.700 0.022 0.000 2.437 131 S HA 0.332 4.803 4.470 0.001 0.000 0.305 131 S C 0.717 175.382 174.600 0.108 0.000 1.109 131 S CA -0.572 57.671 58.200 0.072 0.000 1.099 131 S CB 0.669 63.933 63.200 0.107 0.000 1.004 131 S HN 0.351 nan 8.310 nan 0.000 0.475 132 E N 3.515 123.762 120.200 0.077 0.000 2.047 132 E HA -0.095 4.256 4.350 0.001 0.000 0.191 132 E C 1.689 178.321 176.600 0.052 0.000 0.987 132 E CA 0.901 57.333 56.400 0.052 0.000 0.799 132 E CB -0.233 29.485 29.700 0.030 0.000 0.752 132 E HN 0.583 nan 8.360 nan 0.000 0.449 133 L N 0.240 121.506 121.223 0.072 0.000 2.083 133 L HA -0.138 4.203 4.340 0.001 0.000 0.209 133 L C 2.229 179.098 176.870 -0.001 0.000 1.083 133 L CA 1.273 56.125 54.840 0.020 0.000 0.752 133 L CB -0.775 41.328 42.059 0.073 0.000 0.899 133 L HN 0.070 nan 8.230 nan 0.000 0.433 134 F N -0.262 119.707 119.950 0.031 0.000 2.113 134 F HA -0.212 4.316 4.527 0.001 0.000 0.297 134 F C 2.410 178.197 175.800 -0.021 0.000 1.103 134 F CA 1.926 59.962 58.000 0.060 0.000 1.248 134 F CB -0.467 38.568 39.000 0.059 0.000 0.999 134 F HN 0.020 nan 8.300 nan 0.000 0.475 135 T N 0.590 115.273 114.554 0.215 0.000 2.708 135 T HA -0.208 4.143 4.350 0.001 0.000 0.266 135 T C 1.996 176.658 174.700 -0.063 0.000 1.037 135 T CA 1.721 63.865 62.100 0.074 0.000 1.146 135 T CB -0.288 68.597 68.868 0.028 0.000 0.865 135 T HN 0.201 nan 8.240 nan 0.000 0.435 136 K N 0.908 121.262 120.400 -0.077 0.000 2.103 136 K HA -0.045 4.276 4.320 0.001 0.000 0.207 136 K C 2.093 178.595 176.600 -0.164 0.000 1.048 136 K CA 1.062 57.280 56.287 -0.115 0.000 0.930 136 K CB -0.076 32.364 32.500 -0.101 0.000 0.716 136 K HN 0.272 nan 8.250 nan 0.000 0.444 137 K N 0.293 120.551 120.400 -0.236 0.000 2.487 137 K HA 0.000 4.321 4.320 0.001 0.000 0.192 137 K C 0.603 177.061 176.600 -0.237 0.000 1.027 137 K CA 0.412 56.532 56.287 -0.278 0.000 1.054 137 K CB 0.171 32.394 32.500 -0.462 0.000 0.824 137 K HN 0.057 nan 8.250 nan 0.000 0.510 138 N N 0.071 118.638 118.700 -0.223 0.000 2.159 138 N HA 0.139 4.880 4.740 0.001 0.000 0.217 138 N C 0.295 175.722 175.510 -0.139 0.000 1.223 138 N CA 0.165 53.110 53.050 -0.175 0.000 0.896 138 N CB 0.934 39.301 38.487 -0.199 0.000 1.064 138 N HN 0.109 nan 8.380 nan 0.000 0.518 139 I N -5.072 115.408 120.570 -0.149 0.000 3.485 139 I HA 0.111 4.282 4.170 0.001 0.000 0.369 139 I C -0.323 175.711 176.117 -0.138 0.000 1.083 139 I CA -0.094 61.114 61.300 -0.154 0.000 0.992 139 I CB -0.875 37.027 38.000 -0.164 0.000 2.902 139 I HN -0.118 nan 8.210 nan 0.000 0.859 140 N N 1.547 120.170 118.700 -0.128 0.000 2.765 140 N HA -0.188 4.553 4.740 0.001 0.000 0.248 140 N C 0.533 175.983 175.510 -0.099 0.000 1.063 140 N CA 1.365 54.350 53.050 -0.108 0.000 0.862 140 N CB -0.860 37.569 38.487 -0.097 0.000 1.145 140 N HN 0.832 nan 8.380 nan 0.000 0.581 141 C N -0.560 118.672 119.300 -0.114 0.000 2.397 141 C HA 0.814 5.275 4.460 0.001 0.000 0.343 141 C C 1.184 176.114 174.990 -0.100 0.000 1.188 141 C CA -0.837 58.113 59.018 -0.114 0.000 1.992 141 C CB 1.313 28.959 27.740 -0.157 0.000 2.358 141 C HN 0.332 nan 8.230 nan 0.000 0.518 142 S N 1.456 117.109 115.700 -0.078 0.000 2.655 142 S HA 0.399 4.870 4.470 0.001 0.000 0.265 142 S C 0.906 175.471 174.600 -0.059 0.000 1.240 142 S CA -0.575 57.595 58.200 -0.051 0.000 0.986 142 S CB 0.228 63.412 63.200 -0.028 0.000 0.985 142 S HN 0.726 nan 8.310 nan 0.000 0.562 143 I N 0.426 120.986 120.570 -0.016 0.000 2.208 143 I HA -0.171 3.999 4.170 0.001 0.000 0.245 143 I C 2.851 179.027 176.117 0.099 0.000 1.097 143 I CA 1.979 63.281 61.300 0.003 0.000 1.363 143 I CB -0.486 37.566 38.000 0.086 0.000 1.051 143 I HN 0.803 nan 8.210 nan 0.000 0.413 144 E N 1.386 121.659 120.200 0.122 0.000 2.077 144 E HA -0.238 4.113 4.350 0.001 0.000 0.193 144 E C 1.968 178.628 176.600 0.099 0.000 0.989 144 E CA 1.584 58.084 56.400 0.166 0.000 0.800 144 E CB -0.053 29.681 29.700 0.057 0.000 0.746 144 E HN 0.436 nan 8.360 nan 0.000 0.452 145 E N -0.160 120.032 120.200 -0.014 0.000 2.110 145 E HA -0.173 4.177 4.350 0.001 0.000 0.193 145 E C 2.108 178.591 176.600 -0.195 0.000 0.988 145 E CA 1.328 57.679 56.400 -0.080 0.000 0.804 145 E CB -0.212 29.432 29.700 -0.092 0.000 0.745 145 E HN 0.390 nan 8.360 nan 0.000 0.458 146 S N 0.632 116.143 115.700 -0.316 0.000 2.419 146 S HA -0.161 4.310 4.470 0.001 0.000 0.235 146 S C 1.730 175.740 174.600 -0.984 0.000 1.019 146 S CA 0.830 58.625 58.200 -0.675 0.000 0.982 146 S CB -0.582 62.200 63.200 -0.696 0.000 0.789 146 S HN 0.194 nan 8.310 nan 0.000 0.490 147 F N 2.055 121.766 119.950 -0.398 0.000 2.604 147 F HA 0.117 4.645 4.527 0.001 0.000 0.298 147 F C 2.793 178.507 175.800 -0.144 0.000 1.131 147 F CA 0.624 58.506 58.000 -0.197 0.000 1.457 147 F CB -0.247 38.702 39.000 -0.086 0.000 1.095 147 F HN 0.272 nan 8.300 nan 0.000 0.574 148 Q N -0.138 119.633 119.800 -0.049 0.000 2.137 148 Q HA -0.080 4.260 4.340 0.001 0.000 0.198 148 Q C 2.145 178.104 176.000 -0.069 0.000 0.960 148 Q CA 0.819 56.605 55.803 -0.029 0.000 0.847 148 Q CB -0.108 28.603 28.738 -0.045 0.000 0.915 148 Q HN 0.405 nan 8.270 nan 0.000 0.448 149 R N -0.050 120.322 120.500 -0.214 0.000 2.115 149 R HA -0.059 4.282 4.340 0.001 0.000 0.230 149 R C 1.943 178.225 176.300 -0.031 0.000 1.111 149 R CA 1.201 57.188 56.100 -0.189 0.000 0.976 149 R CB -0.131 29.962 30.300 -0.344 0.000 0.870 149 R HN 0.247 nan 8.270 nan 0.000 0.445 150 F N 0.569 120.522 119.950 0.004 0.000 2.206 150 F HA -0.133 4.395 4.527 0.001 0.000 0.298 150 F C 2.168 177.998 175.800 0.050 0.000 1.090 150 F CA 0.180 58.212 58.000 0.052 0.000 1.323 150 F CB -0.050 39.025 39.000 0.126 0.000 1.028 150 F HN 0.012 nan 8.300 nan 0.000 0.492 151 D N 0.754 121.291 120.400 0.229 0.000 2.149 151 D HA -0.179 4.462 4.640 0.001 0.000 0.198 151 D C 2.277 178.608 176.300 0.052 0.000 0.990 151 D CA 1.307 55.383 54.000 0.127 0.000 0.839 151 D CB -0.088 40.764 40.800 0.087 0.000 0.948 151 D HN 0.261 nan 8.370 nan 0.000 0.460 152 A N 0.723 123.563 122.820 0.033 0.000 1.902 152 A HA -0.141 4.180 4.320 0.001 0.000 0.217 152 A C 2.375 179.904 177.584 -0.091 0.000 1.181 152 A CA 0.829 52.859 52.037 -0.013 0.000 0.623 152 A CB -0.579 18.421 19.000 0.000 0.000 0.818 152 A HN 0.206 nan 8.150 nan 0.000 0.443 153 I N -0.626 119.880 120.570 -0.107 0.000 2.202 153 I HA -0.226 3.944 4.170 0.001 0.000 0.242 153 I C 2.326 178.196 176.117 -0.411 0.000 1.091 153 I CA 1.068 62.147 61.300 -0.367 0.000 1.368 153 I CB -0.281 37.603 38.000 -0.193 0.000 1.058 153 I HN 0.269 nan 8.210 nan 0.000 0.410 154 L N 0.294 121.434 121.223 -0.139 0.000 2.131 154 L HA -0.223 4.118 4.340 0.001 0.000 0.210 154 L C 2.430 179.254 176.870 -0.076 0.000 1.092 154 L CA 1.213 56.008 54.840 -0.074 0.000 0.759 154 L CB -0.385 41.697 42.059 0.038 0.000 0.903 154 L HN 0.117 nan 8.230 nan 0.000 0.435 155 K N -0.154 120.202 120.400 -0.074 0.000 2.062 155 K HA -0.011 4.310 4.320 0.001 0.000 0.205 155 K C 2.140 178.705 176.600 -0.060 0.000 1.051 155 K CA 1.269 57.530 56.287 -0.044 0.000 0.941 155 K CB -0.409 32.075 32.500 -0.026 0.000 0.719 155 K HN 0.223 nan 8.250 nan 0.000 0.440 156 A N 0.491 123.227 122.820 -0.140 0.000 1.930 156 A HA -0.055 4.265 4.320 0.001 0.000 0.217 156 A C 2.284 179.861 177.584 -0.013 0.000 1.175 156 A CA 1.892 53.869 52.037 -0.101 0.000 0.627 156 A CB -0.819 18.054 19.000 -0.212 0.000 0.815 156 A HN 0.301 nan 8.150 nan 0.000 0.443 157 A N -0.931 121.780 122.820 -0.183 0.000 1.930 157 A HA -0.169 4.151 4.320 0.001 0.000 0.217 157 A C 2.113 179.767 177.584 0.118 0.000 1.175 157 A CA 1.578 53.700 52.037 0.143 0.000 0.627 157 A CB -0.479 18.555 19.000 0.057 0.000 0.815 157 A HN 0.627 nan 8.150 nan 0.000 0.443 158 Q N -0.408 119.417 119.800 0.041 0.000 2.119 158 Q HA -0.099 4.242 4.340 0.001 0.000 0.201 158 Q C 2.301 178.328 176.000 0.045 0.000 0.972 158 Q CA 1.620 57.446 55.803 0.038 0.000 0.847 158 Q CB -0.108 28.639 28.738 0.015 0.000 0.903 158 Q HN 0.638 nan 8.270 nan 0.000 0.433 159 S N 0.068 115.799 115.700 0.051 0.000 2.447 159 S HA -0.061 4.410 4.470 0.001 0.000 0.233 159 S C 1.534 176.172 174.600 0.065 0.000 1.006 159 S CA 0.915 59.146 58.200 0.052 0.000 0.957 159 S CB 0.092 63.324 63.200 0.052 0.000 0.773 159 S HN 0.421 nan 8.310 nan 0.000 0.507 160 A N 0.696 123.574 122.820 0.098 0.000 2.387 160 A HA 0.375 4.696 4.320 0.001 0.000 0.234 160 A C 0.486 178.110 177.584 0.067 0.000 1.253 160 A CA -0.267 51.824 52.037 0.090 0.000 0.894 160 A CB -0.227 18.852 19.000 0.131 0.000 0.963 160 A HN 0.394 nan 8.150 nan 0.000 0.508 161 N N -0.923 117.813 118.700 0.060 0.000 2.747 161 N HA -0.141 4.599 4.740 0.001 0.000 0.249 161 N C -0.539 174.996 175.510 0.041 0.000 1.107 161 N CA 1.019 54.091 53.050 0.038 0.000 0.707 161 N CB -1.468 37.031 38.487 0.019 0.000 1.054 161 N HN 0.616 nan 8.380 nan 0.000 0.555 162 I N 0.055 120.677 120.570 0.086 0.000 2.353 162 I HA 0.196 4.367 4.170 0.001 0.000 0.293 162 I C 0.629 176.805 176.117 0.099 0.000 0.992 162 I CA -0.535 60.823 61.300 0.096 0.000 1.268 162 I CB 1.445 39.543 38.000 0.163 0.000 1.387 162 I HN 0.012 nan 8.210 nan 0.000 0.478 163 S N 4.479 120.211 115.700 0.052 0.000 2.592 163 S HA 0.401 4.872 4.470 0.001 0.000 0.271 163 S C -0.231 174.472 174.600 0.171 0.000 1.326 163 S CA -0.527 57.702 58.200 0.049 0.000 1.024 163 S CB 1.350 64.467 63.200 -0.137 0.000 0.921 163 S HN 0.346 nan 8.310 nan 0.000 0.527 164 V N 3.059 123.124 119.914 0.253 0.000 2.577 164 V HA 0.481 4.602 4.120 0.001 0.000 0.303 164 V C -0.055 176.132 176.094 0.154 0.000 1.042 164 V CA -0.791 61.626 62.300 0.195 0.000 0.872 164 V CB 1.688 33.577 31.823 0.109 0.000 0.998 164 V HN 0.769 nan 8.190 nan 0.000 0.423 165 R N 2.282 122.801 120.500 0.032 0.000 2.474 165 R HA 0.747 5.088 4.340 0.001 0.000 0.295 165 R C 0.071 176.168 176.300 -0.339 0.000 0.980 165 R CA -0.263 55.701 56.100 -0.228 0.000 0.934 165 R CB 1.816 31.992 30.300 -0.207 0.000 1.101 165 R HN 0.918 nan 8.270 nan 0.000 0.469 166 G N 2.089 110.569 108.800 -0.532 0.000 2.416 166 G HA2 0.403 4.363 3.960 0.001 0.000 0.329 166 G HA3 0.403 4.363 3.960 0.001 0.000 0.329 166 G C -1.802 172.723 174.900 -0.625 0.000 1.173 166 G CA -0.297 44.296 45.100 -0.845 0.000 0.929 166 G HN 0.449 nan 8.290 nan 0.000 0.475 167 Y N 0.940 120.952 120.300 -0.481 0.000 2.341 167 Y HA 0.452 5.003 4.550 0.001 0.000 0.338 167 Y C -0.105 175.781 175.900 -0.023 0.000 0.965 167 Y CA -0.625 57.370 58.100 -0.175 0.000 1.108 167 Y CB 2.578 41.016 38.460 -0.037 0.000 1.180 167 Y HN 0.296 nan 8.280 nan 0.000 0.458 168 V N 4.813 124.854 119.914 0.212 0.000 2.304 168 V HA 0.284 4.404 4.120 0.001 0.000 0.278 168 V C -0.225 175.902 176.094 0.056 0.000 1.018 168 V CA -0.822 61.610 62.300 0.219 0.000 0.814 168 V CB 0.692 32.645 31.823 0.218 0.000 1.021 168 V HN 0.850 nan 8.190 nan 0.000 0.440 169 S N 2.211 117.890 115.700 -0.035 0.000 2.632 169 S HA 0.313 4.784 4.470 0.001 0.000 0.267 169 S C 0.747 175.155 174.600 -0.320 0.000 1.276 169 S CA -0.087 57.961 58.200 -0.254 0.000 0.998 169 S CB 0.953 63.896 63.200 -0.428 0.000 0.953 169 S HN 1.035 nan 8.310 nan 0.000 0.547 170 C N -0.450 118.614 119.300 -0.392 0.000 4.397 170 C HA -0.161 4.300 4.460 0.001 0.000 0.291 170 C C 1.980 176.871 174.990 -0.166 0.000 1.408 170 C CA 0.228 59.059 59.018 -0.312 0.000 1.971 170 C CB -3.034 24.487 27.740 -0.364 0.000 1.258 170 C HN 1.106 nan 8.230 nan 0.000 0.795 171 A N -0.724 122.019 122.820 -0.128 0.000 2.019 171 A HA 0.088 4.408 4.320 0.001 0.000 0.219 171 A C 1.538 179.086 177.584 -0.060 0.000 1.164 171 A CA 1.832 53.828 52.037 -0.067 0.000 0.644 171 A CB -0.134 18.841 19.000 -0.041 0.000 0.805 171 A HN 0.784 nan 8.150 nan 0.000 0.449 172 L N -1.419 119.757 121.223 -0.078 0.000 3.066 172 L HA 0.457 4.798 4.340 0.001 0.000 0.265 172 L C 0.551 177.376 176.870 -0.075 0.000 1.232 172 L CA 0.198 54.999 54.840 -0.064 0.000 1.031 172 L CB 0.165 42.191 42.059 -0.055 0.000 1.379 172 L HN 0.470 nan 8.230 nan 0.000 0.563 173 G N -0.239 108.509 108.800 -0.086 0.000 2.307 173 G HA2 0.074 4.035 3.960 0.001 0.000 0.348 173 G HA3 0.074 4.035 3.960 0.001 0.000 0.348 173 G C -1.798 173.040 174.900 -0.103 0.000 1.603 173 G CA -0.592 44.459 45.100 -0.083 0.000 0.961 173 G HN -0.030 nan 8.290 nan 0.000 0.686 174 C N 3.633 122.890 119.300 -0.072 0.000 2.561 174 C HA 0.907 5.367 4.460 0.001 0.000 0.319 174 C C -1.044 173.907 174.990 -0.065 0.000 1.198 174 C CA -1.700 57.279 59.018 -0.065 0.000 1.665 174 C CB 1.765 29.521 27.740 0.026 0.000 2.258 174 C HN 0.663 nan 8.230 nan 0.000 0.493 175 P HA -0.022 nan 4.420 nan 0.000 0.229 175 P C 0.387 177.476 177.300 -0.352 0.000 1.160 175 P CA 1.504 64.445 63.100 -0.266 0.000 0.777 175 P CB 0.079 31.564 31.700 -0.359 0.000 0.814 176 Y N 0.090 120.457 120.300 0.113 0.000 2.539 176 Y HA 0.204 4.754 4.550 0.001 0.000 0.284 176 Y C 2.495 178.429 175.900 0.057 0.000 1.134 176 Y CA 0.226 58.379 58.100 0.088 0.000 1.251 176 Y CB -0.238 38.278 38.460 0.093 0.000 1.260 176 Y HN -0.123 nan 8.280 nan 0.000 0.528 177 E N 0.134 120.451 120.200 0.194 0.000 2.400 177 E HA 0.213 4.564 4.350 0.001 0.000 0.195 177 E C 1.285 177.919 176.600 0.057 0.000 1.012 177 E CA 0.494 56.961 56.400 0.111 0.000 0.875 177 E CB 0.249 30.006 29.700 0.094 0.000 0.859 177 E HN 0.492 nan 8.360 nan 0.000 0.498 178 G N 2.075 110.895 108.800 0.034 0.000 2.509 178 G HA2 -0.324 3.636 3.960 0.001 0.000 0.256 178 G HA3 -0.324 3.636 3.960 0.001 0.000 0.256 178 G C -0.409 174.484 174.900 -0.011 0.000 1.152 178 G CA -0.245 44.856 45.100 0.002 0.000 0.951 178 G HN 0.158 nan 8.290 nan 0.000 0.559 179 K N 0.437 120.829 120.400 -0.014 0.000 2.485 179 K HA 0.336 4.657 4.320 0.001 0.000 0.277 179 K C 0.062 176.655 176.600 -0.012 0.000 0.990 179 K CA 0.306 56.581 56.287 -0.019 0.000 0.994 179 K CB 0.382 32.872 32.500 -0.017 0.000 0.906 179 K HN 0.327 nan 8.250 nan 0.000 0.488 180 I N 1.757 122.315 120.570 -0.019 0.000 2.465 180 I HA 0.046 4.217 4.170 0.001 0.000 0.291 180 I C 0.388 176.498 176.117 -0.012 0.000 1.014 180 I CA -0.410 60.882 61.300 -0.014 0.000 1.093 180 I CB 1.651 39.636 38.000 -0.025 0.000 1.267 180 I HN 0.585 nan 8.210 nan 0.000 0.431 181 S N 7.602 123.300 115.700 -0.004 0.000 2.549 181 S HA 0.182 4.653 4.470 0.001 0.000 0.286 181 S C -1.548 173.049 174.600 -0.004 0.000 1.314 181 S CA -0.575 57.622 58.200 -0.004 0.000 1.062 181 S CB 0.888 64.088 63.200 0.000 0.000 0.865 181 S HN 0.379 nan 8.310 nan 0.000 0.498 182 P HA -0.038 nan 4.420 nan 0.000 0.215 182 P C 1.475 178.774 177.300 -0.003 0.000 1.157 182 P CA 1.673 64.769 63.100 -0.006 0.000 0.863 182 P CB -0.075 31.620 31.700 -0.009 0.000 0.787 183 A N -0.203 122.615 122.820 -0.003 0.000 1.917 183 A HA -0.276 4.045 4.320 0.001 0.000 0.219 183 A C 2.270 179.855 177.584 0.003 0.000 1.182 183 A CA 2.319 54.354 52.037 -0.002 0.000 0.633 183 A CB -1.221 17.777 19.000 -0.003 0.000 0.819 183 A HN 0.044 nan 8.150 nan 0.000 0.448 184 K N -0.130 120.273 120.400 0.006 0.000 2.026 184 K HA -0.069 4.252 4.320 0.001 0.000 0.208 184 K C 1.708 178.323 176.600 0.024 0.000 1.048 184 K CA 1.861 58.156 56.287 0.014 0.000 0.929 184 K CB -0.771 31.738 32.500 0.015 0.000 0.713 184 K HN 0.222 nan 8.250 nan 0.000 0.439 185 V N 0.900 120.826 119.914 0.020 0.000 2.343 185 V HA -0.222 3.899 4.120 0.001 0.000 0.247 185 V C 2.359 178.476 176.094 0.038 0.000 1.051 185 V CA 1.935 64.254 62.300 0.031 0.000 1.036 185 V CB -1.006 30.826 31.823 0.015 0.000 0.654 185 V HN 0.450 nan 8.190 nan 0.000 0.451 186 A N -0.201 122.630 122.820 0.019 0.000 1.933 186 A HA -0.279 4.042 4.320 0.001 0.000 0.218 186 A C 2.302 179.896 177.584 0.016 0.000 1.175 186 A CA 2.014 54.059 52.037 0.012 0.000 0.628 186 A CB -0.489 18.510 19.000 -0.002 0.000 0.814 186 A HN 0.659 nan 8.150 nan 0.000 0.444 187 E N 0.253 120.459 120.200 0.010 0.000 2.031 187 E HA -0.173 4.177 4.350 0.001 0.000 0.193 187 E C 2.003 178.596 176.600 -0.013 0.000 0.994 187 E CA 2.238 58.633 56.400 -0.008 0.000 0.800 187 E CB -0.279 29.414 29.700 -0.011 0.000 0.752 187 E HN 0.520 nan 8.360 nan 0.000 0.447 188 V N -0.928 119.011 119.914 0.043 0.000 2.427 188 V HA -0.166 3.954 4.120 0.001 0.000 0.248 188 V C 2.247 178.432 176.094 0.152 0.000 1.051 188 V CA 2.056 64.419 62.300 0.105 0.000 1.048 188 V CB -1.174 30.774 31.823 0.208 0.000 0.666 188 V HN 0.182 nan 8.190 nan 0.000 0.456 189 T N 0.533 115.191 114.554 0.173 0.000 2.746 189 T HA -0.179 4.171 4.350 0.001 0.000 0.267 189 T C 1.863 176.686 174.700 0.204 0.000 1.039 189 T CA 2.199 64.440 62.100 0.236 0.000 1.142 189 T CB -0.337 68.604 68.868 0.122 0.000 0.866 189 T HN 0.558 nan 8.240 nan 0.000 0.444 190 K N 1.649 122.109 120.400 0.100 0.000 2.032 190 K HA -0.113 4.208 4.320 0.001 0.000 0.209 190 K C 2.174 178.828 176.600 0.090 0.000 1.048 190 K CA 1.567 57.911 56.287 0.096 0.000 0.927 190 K CB -0.295 32.223 32.500 0.029 0.000 0.712 190 K HN 0.065 nan 8.250 nan 0.000 0.441 191 K N -0.074 120.292 120.400 -0.057 0.000 2.032 191 K HA -0.067 4.253 4.320 0.001 0.000 0.209 191 K C 1.923 178.494 176.600 -0.048 0.000 1.048 191 K CA 1.843 57.978 56.287 -0.253 0.000 0.927 191 K CB -0.664 31.349 32.500 -0.812 0.000 0.712 191 K HN 0.266 nan 8.250 nan 0.000 0.441 192 F N -0.929 119.084 119.950 0.104 0.000 2.095 192 F HA -0.266 4.261 4.527 0.001 0.000 0.298 192 F C 2.211 178.083 175.800 0.121 0.000 1.104 192 F CA 1.409 59.519 58.000 0.184 0.000 1.232 192 F CB -0.320 38.789 39.000 0.182 0.000 0.987 192 F HN 0.152 nan 8.300 nan 0.000 0.475 193 Y N 0.616 121.043 120.300 0.212 0.000 2.200 193 Y HA -0.280 4.271 4.550 0.001 0.000 0.290 193 Y C 2.692 178.635 175.900 0.071 0.000 1.137 193 Y CA 1.557 59.718 58.100 0.100 0.000 1.163 193 Y CB -0.360 38.136 38.460 0.060 0.000 0.988 193 Y HN 0.056 nan 8.280 nan 0.000 0.518 194 S N -0.513 115.211 115.700 0.040 0.000 2.481 194 S HA -0.191 4.280 4.470 0.001 0.000 0.231 194 S C 1.892 176.457 174.600 -0.058 0.000 0.996 194 S CA 1.020 59.184 58.200 -0.061 0.000 0.942 194 S CB -0.502 62.697 63.200 -0.001 0.000 0.768 194 S HN 0.641 nan 8.310 nan 0.000 0.520 195 M N 0.698 120.302 119.600 0.007 0.000 2.595 195 M HA 0.244 4.724 4.480 0.001 0.000 0.248 195 M C 1.388 177.709 176.300 0.035 0.000 1.119 195 M CA 0.993 56.319 55.300 0.043 0.000 1.079 195 M CB 0.116 32.795 32.600 0.133 0.000 1.472 195 M HN 0.633 nan 8.290 nan 0.000 0.501 196 G N -0.787 108.004 108.800 -0.014 0.000 2.421 196 G HA2 -0.172 3.789 3.960 0.001 0.000 0.188 196 G HA3 -0.172 3.789 3.960 0.001 0.000 0.188 196 G C -0.044 174.863 174.900 0.011 0.000 1.001 196 G CA -0.265 44.822 45.100 -0.021 0.000 0.693 196 G HN 0.387 nan 8.290 nan 0.000 0.479 197 C N 2.587 121.914 119.300 0.044 0.000 2.638 197 C HA 0.379 4.840 4.460 0.001 0.000 0.410 197 C C 1.849 176.869 174.990 0.051 0.000 1.404 197 C CA 0.687 59.722 59.018 0.029 0.000 1.651 197 C CB -1.444 26.262 27.740 -0.056 0.000 2.495 197 C HN 0.581 nan 8.230 nan 0.000 0.606 198 Y N 0.644 120.952 120.300 0.014 0.000 2.561 198 Y HA 0.247 4.798 4.550 0.001 0.000 0.291 198 Y C 0.655 176.619 175.900 0.106 0.000 1.141 198 Y CA 0.401 58.538 58.100 0.062 0.000 1.303 198 Y CB -0.150 38.326 38.460 0.028 0.000 1.015 198 Y HN 0.741 nan 8.280 nan 0.000 0.547 199 E N 0.426 120.182 120.200 -0.741 0.000 2.335 199 E HA 0.517 4.868 4.350 0.001 0.000 0.280 199 E C -2.091 174.245 176.600 -0.439 0.000 0.918 199 E CA -0.855 55.170 56.400 -0.625 0.000 0.765 199 E CB 1.545 30.637 29.700 -1.013 0.000 1.218 199 E HN 0.168 nan 8.360 nan 0.000 0.425 200 I N 2.290 122.696 120.570 -0.273 0.000 2.465 200 I HA 0.274 4.444 4.170 0.001 0.000 0.291 200 I C -0.255 175.734 176.117 -0.214 0.000 1.014 200 I CA -0.444 60.704 61.300 -0.254 0.000 1.093 200 I CB 2.066 40.004 38.000 -0.104 0.000 1.267 200 I HN 0.280 nan 8.210 nan 0.000 0.431 201 S N 6.609 122.149 115.700 -0.266 0.000 2.422 201 S HA 0.631 5.102 4.470 0.001 0.000 0.308 201 S C -0.515 174.059 174.600 -0.044 0.000 1.097 201 S CA -0.611 57.480 58.200 -0.181 0.000 1.099 201 S CB 0.177 63.171 63.200 -0.344 0.000 0.976 201 S HN 0.456 nan 8.310 nan 0.000 0.471 202 L N 5.080 126.300 121.223 -0.005 0.000 2.283 202 L HA 0.533 4.873 4.340 0.001 0.000 0.287 202 L C 0.928 177.814 176.870 0.027 0.000 1.073 202 L CA -0.614 54.236 54.840 0.016 0.000 0.822 202 L CB 0.744 42.805 42.059 0.004 0.000 1.186 202 L HN 0.703 nan 8.230 nan 0.000 0.436 203 G N 1.023 109.817 108.800 -0.011 0.000 2.372 203 G HA2 0.297 4.258 3.960 0.001 0.000 0.323 203 G HA3 0.297 4.258 3.960 0.001 0.000 0.323 203 G C -0.960 173.845 174.900 -0.159 0.000 1.152 203 G CA -0.301 44.746 45.100 -0.088 0.000 0.906 203 G HN 0.556 nan 8.290 nan 0.000 0.460 204 D N 2.049 122.367 120.400 -0.137 0.000 2.522 204 D HA 0.180 4.820 4.640 0.001 0.000 0.218 204 D C 1.682 177.794 176.300 -0.312 0.000 1.149 204 D CA -0.375 53.536 54.000 -0.149 0.000 0.981 204 D CB 0.332 41.102 40.800 -0.050 0.000 1.041 204 D HN 0.179 nan 8.370 nan 0.000 0.518 205 T N 2.395 116.709 114.554 -0.400 0.000 2.778 205 T HA -0.158 4.192 4.350 0.001 0.000 0.269 205 T C 1.711 176.265 174.700 -0.243 0.000 1.050 205 T CA 1.329 63.112 62.100 -0.528 0.000 1.137 205 T CB -0.093 68.530 68.868 -0.408 0.000 0.860 205 T HN 0.688 nan 8.240 nan 0.000 0.468 206 I N -2.322 118.210 120.570 -0.064 0.000 4.082 206 I HA 0.553 4.724 4.170 0.001 0.000 0.337 206 I C 1.475 177.734 176.117 0.236 0.000 1.352 206 I CA 0.025 61.409 61.300 0.140 0.000 1.097 206 I CB -0.241 37.817 38.000 0.097 0.000 1.048 206 I HN 0.253 nan 8.210 nan 0.000 0.393 207 G N 2.578 111.474 108.800 0.160 0.000 2.153 207 G HA2 -0.293 3.668 3.960 0.001 0.000 0.252 207 G HA3 -0.293 3.668 3.960 0.001 0.000 0.252 207 G C 0.798 175.783 174.900 0.142 0.000 0.994 207 G CA 0.628 45.863 45.100 0.225 0.000 0.698 207 G HN 0.673 nan 8.290 nan 0.000 0.521 208 V N -1.718 118.159 119.914 -0.062 0.000 3.306 208 V HA 0.500 4.621 4.120 0.001 0.000 0.264 208 V C 1.687 177.658 176.094 -0.204 0.000 1.149 208 V CA 0.953 63.051 62.300 -0.336 0.000 1.143 208 V CB -0.554 31.076 31.823 -0.322 0.000 0.767 208 V HN 1.136 nan 8.190 nan 0.000 0.476 209 G N 1.327 110.072 108.800 -0.092 0.000 2.594 209 G HA2 0.471 4.432 3.960 0.001 0.000 0.243 209 G HA3 0.471 4.432 3.960 0.001 0.000 0.243 209 G C 0.018 174.894 174.900 -0.040 0.000 1.229 209 G CA 0.656 45.719 45.100 -0.062 0.000 0.843 209 G HN 0.747 nan 8.290 nan 0.000 0.578 210 T N -0.880 113.654 114.554 -0.034 0.000 2.906 210 T HA 0.601 4.952 4.350 0.001 0.000 0.295 210 T C -1.700 172.994 174.700 -0.010 0.000 1.075 210 T CA -1.588 60.502 62.100 -0.017 0.000 1.005 210 T CB 2.625 71.479 68.868 -0.023 0.000 1.136 210 T HN 0.244 nan 8.240 nan 0.000 0.498 211 P HA -0.167 nan 4.420 nan 0.000 0.218 211 P C 1.692 178.989 177.300 -0.005 0.000 1.152 211 P CA 1.837 64.937 63.100 -0.001 0.000 0.857 211 P CB -0.544 31.158 31.700 0.004 0.000 0.787 212 G N 0.209 109.004 108.800 -0.008 0.000 2.402 212 G HA2 -0.191 3.769 3.960 0.001 0.000 0.216 212 G HA3 -0.191 3.769 3.960 0.001 0.000 0.216 212 G C 1.561 176.453 174.900 -0.013 0.000 1.162 212 G CA 0.385 45.479 45.100 -0.010 0.000 0.777 212 G HN 0.139 nan 8.290 nan 0.000 0.539 213 I N 0.654 121.213 120.570 -0.017 0.000 2.226 213 I HA -0.100 4.071 4.170 0.001 0.000 0.245 213 I C 2.591 178.697 176.117 -0.018 0.000 1.100 213 I CA 1.196 62.483 61.300 -0.021 0.000 1.374 213 I CB -0.889 37.092 38.000 -0.031 0.000 1.057 213 I HN 0.232 nan 8.210 nan 0.000 0.413 214 M N 1.210 120.801 119.600 -0.014 0.000 2.086 214 M HA -0.216 4.264 4.480 0.001 0.000 0.261 214 M C 2.245 178.539 176.300 -0.010 0.000 1.067 214 M CA 1.888 57.181 55.300 -0.010 0.000 1.116 214 M CB -0.598 32.000 32.600 -0.004 0.000 1.348 214 M HN 0.027 nan 8.290 nan 0.000 0.407 215 K N -0.250 120.144 120.400 -0.009 0.000 2.009 215 K HA -0.218 4.103 4.320 0.001 0.000 0.210 215 K C 1.588 178.181 176.600 -0.011 0.000 1.049 215 K CA 2.102 58.383 56.287 -0.009 0.000 0.929 215 K CB -0.333 32.163 32.500 -0.007 0.000 0.714 215 K HN 0.405 nan 8.250 nan 0.000 0.440 216 D N 0.506 120.899 120.400 -0.012 0.000 2.097 216 D HA -0.218 4.423 4.640 0.001 0.000 0.195 216 D C 1.866 178.159 176.300 -0.013 0.000 0.989 216 D CA 1.031 55.024 54.000 -0.012 0.000 0.827 216 D CB -0.199 40.593 40.800 -0.012 0.000 0.966 216 D HN 0.267 nan 8.370 nan 0.000 0.456 217 M N 0.657 120.249 119.600 -0.014 0.000 2.065 217 M HA -0.146 4.335 4.480 0.001 0.000 0.259 217 M C 2.220 178.512 176.300 -0.014 0.000 1.071 217 M CA 1.276 56.568 55.300 -0.013 0.000 1.109 217 M CB -0.663 31.928 32.600 -0.015 0.000 1.313 217 M HN 0.000 nan 8.290 nan 0.000 0.408 218 L N -0.516 120.698 121.223 -0.015 0.000 2.079 218 L HA -0.214 4.126 4.340 0.001 0.000 0.210 218 L C 2.692 179.550 176.870 -0.020 0.000 1.081 218 L CA 1.457 56.286 54.840 -0.018 0.000 0.752 218 L CB -0.842 41.206 42.059 -0.017 0.000 0.896 218 L HN 0.410 nan 8.230 nan 0.000 0.433 219 S N -0.388 115.302 115.700 -0.017 0.000 2.359 219 S HA -0.235 4.235 4.470 0.001 0.000 0.224 219 S C 2.090 176.679 174.600 -0.018 0.000 1.035 219 S CA 1.464 59.654 58.200 -0.017 0.000 1.018 219 S CB -0.090 63.102 63.200 -0.013 0.000 0.876 219 S HN 0.475 nan 8.310 nan 0.000 0.448 220 A N 0.447 123.258 122.820 -0.016 0.000 1.897 220 A HA 0.046 4.366 4.320 0.001 0.000 0.215 220 A C 2.315 179.888 177.584 -0.019 0.000 1.181 220 A CA 1.540 53.568 52.037 -0.015 0.000 0.620 220 A CB -0.860 18.134 19.000 -0.011 0.000 0.821 220 A HN 0.439 nan 8.150 nan 0.000 0.443 221 V N 0.059 119.960 119.914 -0.021 0.000 2.343 221 V HA -0.304 3.817 4.120 0.001 0.000 0.247 221 V C 2.582 178.647 176.094 -0.047 0.000 1.051 221 V CA 2.223 64.506 62.300 -0.028 0.000 1.036 221 V CB -0.743 31.065 31.823 -0.025 0.000 0.654 221 V HN 0.581 nan 8.190 nan 0.000 0.451 222 M N -0.720 118.853 119.600 -0.046 0.000 2.358 222 M HA -0.173 4.307 4.480 0.001 0.000 0.264 222 M C 2.239 178.508 176.300 -0.051 0.000 1.064 222 M CA 1.280 56.546 55.300 -0.056 0.000 1.093 222 M CB -0.383 32.191 32.600 -0.044 0.000 1.401 222 M HN 0.332 nan 8.290 nan 0.000 0.440 223 Q N 0.298 120.076 119.800 -0.038 0.000 2.124 223 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 223 Q C 1.587 177.567 176.000 -0.033 0.000 0.977 223 Q CA 1.231 57.017 55.803 -0.029 0.000 0.850 223 Q CB -0.136 28.589 28.738 -0.021 0.000 0.901 223 Q HN 0.523 nan 8.270 nan 0.000 0.429 224 E N -0.398 119.777 120.200 -0.042 0.000 2.447 224 E HA 0.139 4.489 4.350 0.001 0.000 0.204 224 E C -0.132 176.417 176.600 -0.085 0.000 0.977 224 E CA 0.052 56.428 56.400 -0.040 0.000 0.950 224 E CB 1.243 30.930 29.700 -0.021 0.000 0.975 224 E HN -0.015 nan 8.360 nan 0.000 0.496 225 V N 3.938 123.763 119.914 -0.150 0.000 2.588 225 V HA 0.278 4.398 4.120 0.001 0.000 0.304 225 V C -2.351 173.569 176.094 -0.290 0.000 1.042 225 V CA -2.009 60.093 62.300 -0.331 0.000 0.877 225 V CB 2.109 33.723 31.823 -0.347 0.000 0.996 225 V HN -0.029 nan 8.190 nan 0.000 0.425 226 P HA 0.043 nan 4.420 nan 0.000 0.267 226 P C 0.717 177.920 177.300 -0.161 0.000 1.200 226 P CA -0.223 62.766 63.100 -0.186 0.000 0.772 226 P CB 1.146 32.771 31.700 -0.125 0.000 0.855 227 L N 3.618 124.785 121.223 -0.092 0.000 2.081 227 L HA -0.195 4.145 4.340 0.001 0.000 0.212 227 L C 2.500 179.334 176.870 -0.060 0.000 1.080 227 L CA 2.297 57.095 54.840 -0.070 0.000 0.754 227 L CB -1.849 40.185 42.059 -0.042 0.000 0.893 227 L HN 0.529 nan 8.230 nan 0.000 0.433 228 A N -1.307 121.488 122.820 -0.041 0.000 2.121 228 A HA 0.035 4.356 4.320 0.001 0.000 0.218 228 A C 2.179 179.754 177.584 -0.016 0.000 1.154 228 A CA 1.268 53.299 52.037 -0.011 0.000 0.679 228 A CB -0.707 18.306 19.000 0.023 0.000 0.795 228 A HN 0.444 nan 8.150 nan 0.000 0.458 229 A N -1.327 121.455 122.820 -0.063 0.000 2.275 229 A HA 0.497 4.818 4.320 0.001 0.000 0.212 229 A C 0.243 177.750 177.584 -0.128 0.000 1.201 229 A CA 0.056 52.047 52.037 -0.077 0.000 0.843 229 A CB -0.122 18.817 19.000 -0.102 0.000 0.873 229 A HN 0.286 nan 8.150 nan 0.000 0.492 230 L N -0.125 121.032 121.223 -0.110 0.000 2.322 230 L HA 0.769 5.110 4.340 0.001 0.000 0.279 230 L C 0.270 177.089 176.870 -0.086 0.000 1.036 230 L CA -0.660 54.120 54.840 -0.101 0.000 0.807 230 L CB 1.113 43.121 42.059 -0.084 0.000 1.226 230 L HN 0.218 nan 8.230 nan 0.000 0.433 231 A N 2.797 125.563 122.820 -0.090 0.000 2.515 231 A HA 0.879 5.200 4.320 0.001 0.000 0.296 231 A C -1.403 176.160 177.584 -0.034 0.000 1.094 231 A CA -0.529 51.466 52.037 -0.069 0.000 0.718 231 A CB 1.876 20.812 19.000 -0.106 0.000 1.307 231 A HN 0.359 nan 8.150 nan 0.000 0.408 232 V N 0.875 120.788 119.914 -0.002 0.000 2.680 232 V HA 0.495 4.616 4.120 0.001 0.000 0.309 232 V C -0.823 175.334 176.094 0.104 0.000 1.052 232 V CA -0.313 62.011 62.300 0.039 0.000 0.908 232 V CB 1.833 33.669 31.823 0.023 0.000 1.001 232 V HN 0.994 nan 8.190 nan 0.000 0.431 233 H N 3.524 122.607 119.070 0.022 0.000 2.917 233 H HA 0.494 5.050 4.556 0.001 0.000 0.279 233 H C -0.980 174.378 175.328 0.049 0.000 1.211 233 H CA -0.484 55.605 56.048 0.069 0.000 1.534 233 H CB 0.696 30.543 29.762 0.142 0.000 1.581 233 H HN 0.736 nan 8.280 nan 0.000 0.510 234 C N 3.754 123.186 119.300 0.221 0.000 2.358 234 C HA 0.326 4.787 4.460 0.001 0.000 0.342 234 C C 0.336 175.518 174.990 0.321 0.000 1.234 234 C CA -0.595 58.541 59.018 0.196 0.000 1.969 234 C CB 0.306 28.113 27.740 0.113 0.000 2.346 234 C HN 0.842 nan 8.230 nan 0.000 0.525 235 H N 0.380 119.532 119.070 0.136 0.000 2.472 235 H HA 0.146 4.703 4.556 0.001 0.000 0.335 235 H C -0.270 175.115 175.328 0.095 0.000 1.136 235 H CA -0.193 55.925 56.048 0.117 0.000 1.264 235 H CB 1.436 31.272 29.762 0.122 0.000 1.486 235 H HN 0.640 nan 8.280 nan 0.000 0.517 236 D N 0.849 121.343 120.400 0.157 0.000 2.427 236 D HA 0.038 4.678 4.640 0.001 0.000 0.224 236 D C 1.020 177.365 176.300 0.076 0.000 1.157 236 D CA 0.025 54.086 54.000 0.101 0.000 0.828 236 D CB 0.263 41.090 40.800 0.045 0.000 0.974 236 D HN 0.507 nan 8.370 nan 0.000 0.498 237 T N -0.465 114.154 114.554 0.109 0.000 2.721 237 T HA -0.230 4.121 4.350 0.001 0.000 0.268 237 T C 0.872 175.474 174.700 -0.164 0.000 1.038 237 T CA 1.357 63.458 62.100 0.002 0.000 1.145 237 T CB -0.250 68.683 68.868 0.107 0.000 0.858 237 T HN 0.373 nan 8.240 nan 0.000 0.459 238 Y N -0.084 120.239 120.300 0.038 0.000 2.636 238 Y HA 0.448 4.999 4.550 0.001 0.000 0.260 238 Y C 1.640 177.552 175.900 0.021 0.000 1.177 238 Y CA -0.372 57.743 58.100 0.026 0.000 1.209 238 Y CB 0.389 38.864 38.460 0.025 0.000 1.166 238 Y HN 0.275 nan 8.280 nan 0.000 0.531 239 G N 0.302 109.169 108.800 0.113 0.000 2.153 239 G HA2 -0.288 3.673 3.960 0.001 0.000 0.252 239 G HA3 -0.288 3.673 3.960 0.001 0.000 0.252 239 G C 0.920 175.870 174.900 0.084 0.000 0.994 239 G CA 0.482 45.626 45.100 0.075 0.000 0.698 239 G HN 0.347 nan 8.290 nan 0.000 0.521 240 Q N -0.833 119.033 119.800 0.110 0.000 2.282 240 Q HA 0.472 4.813 4.340 0.001 0.000 0.206 240 Q C 2.612 178.655 176.000 0.072 0.000 0.878 240 Q CA 0.973 56.826 55.803 0.083 0.000 0.944 240 Q CB 0.020 28.807 28.738 0.080 0.000 1.100 240 Q HN 0.784 nan 8.270 nan 0.000 0.509 241 A N 1.495 124.365 122.820 0.083 0.000 1.869 241 A HA -0.224 4.097 4.320 0.001 0.000 0.218 241 A C 2.054 179.670 177.584 0.053 0.000 1.203 241 A CA 1.686 53.769 52.037 0.077 0.000 0.638 241 A CB -0.728 18.320 19.000 0.080 0.000 0.831 241 A HN 0.328 nan 8.150 nan 0.000 0.450 242 L N -0.673 120.577 121.223 0.044 0.000 2.093 242 L HA -0.023 4.318 4.340 0.001 0.000 0.208 242 L C 2.750 179.639 176.870 0.033 0.000 1.085 242 L CA 2.058 56.919 54.840 0.036 0.000 0.755 242 L CB -0.719 41.361 42.059 0.035 0.000 0.904 242 L HN 0.385 nan 8.230 nan 0.000 0.435 243 A N -0.883 121.958 122.820 0.034 0.000 1.930 243 A HA -0.200 4.121 4.320 0.001 0.000 0.217 243 A C 2.094 179.692 177.584 0.024 0.000 1.175 243 A CA 1.863 53.916 52.037 0.028 0.000 0.627 243 A CB -0.813 18.204 19.000 0.027 0.000 0.815 243 A HN 0.646 nan 8.150 nan 0.000 0.443 244 N N -0.861 117.856 118.700 0.028 0.000 2.244 244 N HA -0.095 4.646 4.740 0.001 0.000 0.183 244 N C 1.485 177.007 175.510 0.021 0.000 1.016 244 N CA 1.489 54.553 53.050 0.023 0.000 0.866 244 N CB -0.136 38.369 38.487 0.030 0.000 0.980 244 N HN 0.418 nan 8.380 nan 0.000 0.430 245 T N 1.648 116.217 114.554 0.025 0.000 2.821 245 T HA -0.035 4.316 4.350 0.001 0.000 0.267 245 T C 1.809 176.517 174.700 0.014 0.000 1.046 245 T CA 0.408 62.520 62.100 0.020 0.000 1.139 245 T CB -0.071 68.810 68.868 0.021 0.000 0.871 245 T HN 0.180 nan 8.240 nan 0.000 0.454 246 L N 0.517 121.749 121.223 0.016 0.000 2.093 246 L HA -0.042 4.299 4.340 0.001 0.000 0.208 246 L C 2.414 179.289 176.870 0.008 0.000 1.085 246 L CA 1.659 56.506 54.840 0.012 0.000 0.755 246 L CB -0.505 41.563 42.059 0.015 0.000 0.904 246 L HN 0.319 nan 8.230 nan 0.000 0.435 247 M N 0.306 119.911 119.600 0.008 0.000 2.080 247 M HA -0.158 4.323 4.480 0.001 0.000 0.260 247 M C 2.253 178.554 176.300 0.001 0.000 1.068 247 M CA 2.232 57.534 55.300 0.004 0.000 1.109 247 M CB -0.647 31.955 32.600 0.004 0.000 1.342 247 M HN 0.237 nan 8.290 nan 0.000 0.405 248 A N -0.067 122.754 122.820 0.002 0.000 1.908 248 A HA -0.142 4.179 4.320 0.001 0.000 0.218 248 A C 2.195 179.776 177.584 -0.003 0.000 1.181 248 A CA 1.915 53.952 52.037 -0.002 0.000 0.627 248 A CB -1.181 17.820 19.000 0.001 0.000 0.818 248 A HN 0.602 nan 8.150 nan 0.000 0.445 249 L N -1.186 120.036 121.223 -0.001 0.000 2.093 249 L HA -0.216 4.125 4.340 0.001 0.000 0.208 249 L C 2.784 179.653 176.870 -0.002 0.000 1.085 249 L CA 1.393 56.232 54.840 -0.001 0.000 0.755 249 L CB -0.509 41.550 42.059 0.001 0.000 0.904 249 L HN 0.477 nan 8.230 nan 0.000 0.435 250 Q N -0.812 118.987 119.800 -0.001 0.000 2.297 250 Q HA -0.093 4.248 4.340 0.001 0.000 0.204 250 Q C 2.077 178.075 176.000 -0.004 0.000 0.962 250 Q CA 0.971 56.773 55.803 -0.002 0.000 0.879 250 Q CB 0.112 28.850 28.738 -0.000 0.000 0.947 250 Q HN 0.478 nan 8.270 nan 0.000 0.462 251 M N -1.800 117.796 119.600 -0.006 0.000 2.541 251 M HA 0.124 4.604 4.480 0.001 0.000 0.252 251 M C 1.031 177.324 176.300 -0.012 0.000 1.125 251 M CA 1.022 56.317 55.300 -0.009 0.000 1.091 251 M CB 0.727 33.321 32.600 -0.011 0.000 1.420 251 M HN 0.410 nan 8.290 nan 0.000 0.486 252 G N 0.475 109.269 108.800 -0.010 0.000 2.184 252 G HA2 -0.172 3.789 3.960 0.001 0.000 0.206 252 G HA3 -0.172 3.789 3.960 0.001 0.000 0.206 252 G C 0.106 174.998 174.900 -0.013 0.000 0.995 252 G CA -0.221 44.873 45.100 -0.011 0.000 0.651 252 G HN 0.276 nan 8.290 nan 0.000 0.511 253 V N 1.946 121.851 119.914 -0.015 0.000 2.655 253 V HA 0.441 4.562 4.120 0.001 0.000 0.300 253 V C 1.471 177.558 176.094 -0.012 0.000 1.044 253 V CA 1.212 63.501 62.300 -0.018 0.000 1.095 253 V CB 1.547 33.359 31.823 -0.019 0.000 0.952 253 V HN 0.963 nan 8.190 nan 0.000 0.485 254 S N 2.437 118.130 115.700 -0.011 0.000 2.663 254 S HA 0.335 4.806 4.470 0.001 0.000 0.243 254 S C -0.231 174.366 174.600 -0.004 0.000 1.009 254 S CA -0.106 58.093 58.200 -0.003 0.000 0.988 254 S CB 0.760 63.963 63.200 0.005 0.000 0.896 254 S HN 0.850 nan 8.310 nan 0.000 0.502 255 V N 0.372 120.277 119.914 -0.015 0.000 2.668 255 V HA 0.882 5.003 4.120 0.001 0.000 0.304 255 V C -1.146 174.933 176.094 -0.025 0.000 1.071 255 V CA -0.423 61.865 62.300 -0.020 0.000 0.894 255 V CB 1.707 33.514 31.823 -0.026 0.000 1.008 255 V HN 0.538 nan 8.190 nan 0.000 0.425 256 V N 4.419 124.318 119.914 -0.026 0.000 2.841 256 V HA 0.752 4.873 4.120 0.001 0.000 0.310 256 V C -1.150 174.918 176.094 -0.044 0.000 1.090 256 V CA -0.377 61.908 62.300 -0.025 0.000 0.930 256 V CB 2.252 34.066 31.823 -0.015 0.000 1.014 256 V HN 0.967 nan 8.190 nan 0.000 0.425 257 D N 3.854 124.218 120.400 -0.061 0.000 2.225 257 D HA 0.769 5.410 4.640 0.001 0.000 0.249 257 D C -0.039 176.152 176.300 -0.182 0.000 1.052 257 D CA 0.386 54.309 54.000 -0.129 0.000 0.909 257 D CB 1.735 42.421 40.800 -0.190 0.000 1.186 257 D HN 1.119 nan 8.370 nan 0.000 0.431 258 S N -0.534 115.074 115.700 -0.153 0.000 2.587 258 S HA 0.599 5.070 4.470 0.001 0.000 0.269 258 S C -1.095 173.456 174.600 -0.081 0.000 1.154 258 S CA -0.981 57.149 58.200 -0.116 0.000 0.824 258 S CB 1.699 64.862 63.200 -0.062 0.000 1.118 258 S HN 0.183 nan 8.310 nan 0.000 0.462 259 S N 0.980 116.644 115.700 -0.059 0.000 2.473 259 S HA 0.569 5.039 4.470 0.001 0.000 0.307 259 S C 1.279 175.867 174.600 -0.020 0.000 1.094 259 S CA -0.373 57.808 58.200 -0.031 0.000 1.070 259 S CB 0.812 63.995 63.200 -0.029 0.000 1.019 259 S HN 1.097 nan 8.310 nan 0.000 0.480 260 V N 4.381 124.291 119.914 -0.007 0.000 2.271 260 V HA -0.323 3.798 4.120 0.001 0.000 0.252 260 V C 2.041 178.133 176.094 -0.004 0.000 1.037 260 V CA 2.514 64.814 62.300 0.001 0.000 1.077 260 V CB -1.324 30.510 31.823 0.019 0.000 0.712 260 V HN 1.037 nan 8.190 nan 0.000 0.487 261 A N -0.397 122.419 122.820 -0.006 0.000 2.684 261 A HA 0.545 4.866 4.320 0.001 0.000 0.288 261 A C 1.452 179.022 177.584 -0.024 0.000 1.337 261 A CA 0.735 52.764 52.037 -0.013 0.000 0.946 261 A CB -0.313 18.680 19.000 -0.013 0.000 1.093 261 A HN 1.974 nan 8.150 nan 0.000 0.543 262 G N -0.387 108.397 108.800 -0.027 0.000 2.176 262 G HA2 -0.224 3.737 3.960 0.001 0.000 0.252 262 G HA3 -0.224 3.737 3.960 0.001 0.000 0.252 262 G C 0.168 175.041 174.900 -0.045 0.000 1.024 262 G CA 0.318 45.395 45.100 -0.038 0.000 0.755 262 G HN 0.509 nan 8.290 nan 0.000 0.507 263 L N -0.339 120.862 121.223 -0.036 0.000 2.482 263 L HA 0.489 4.830 4.340 0.001 0.000 0.273 263 L C 1.497 178.338 176.870 -0.048 0.000 1.228 263 L CA 1.326 56.145 54.840 -0.036 0.000 0.827 263 L CB 0.516 42.562 42.059 -0.020 0.000 1.099 263 L HN 1.223 nan 8.230 nan 0.000 0.494 264 G N 0.368 109.140 108.800 -0.047 0.000 2.396 264 G HA2 0.380 4.340 3.960 0.001 0.000 0.254 264 G HA3 0.380 4.340 3.960 0.001 0.000 0.254 264 G C -0.502 174.353 174.900 -0.076 0.000 1.248 264 G CA -0.327 44.739 45.100 -0.057 0.000 1.033 264 G HN 1.275 nan 8.290 nan 0.000 0.502 265 G N -2.501 106.240 108.800 -0.098 0.000 2.321 265 G HA2 0.561 4.522 3.960 0.001 0.000 0.298 265 G HA3 0.561 4.522 3.960 0.001 0.000 0.298 265 G C -1.163 173.732 174.900 -0.009 0.000 1.385 265 G CA 0.662 45.716 45.100 -0.077 0.000 0.856 265 G HN 2.185 nan 8.290 nan 0.000 0.584 266 C N 1.267 120.603 119.300 0.061 0.000 2.340 266 C HA 0.732 5.193 4.460 0.001 0.000 0.323 266 C C -1.027 174.056 174.990 0.154 0.000 1.260 266 C CA -1.453 57.679 59.018 0.189 0.000 1.464 266 C CB 1.225 29.147 27.740 0.305 0.000 2.156 266 C HN 0.567 nan 8.230 nan 0.000 0.476 267 P HA -0.085 nan 4.420 nan 0.000 0.219 267 P C 0.043 177.261 177.300 -0.138 0.000 1.146 267 P CA 1.412 64.484 63.100 -0.047 0.000 0.808 267 P CB -0.027 31.586 31.700 -0.146 0.000 0.779 268 Y N -1.094 119.253 120.300 0.079 0.000 2.537 268 Y HA 0.491 5.042 4.550 0.001 0.000 0.303 268 Y C 0.853 176.773 175.900 0.033 0.000 1.176 268 Y CA -0.450 57.679 58.100 0.048 0.000 1.273 268 Y CB -0.420 38.079 38.460 0.064 0.000 1.110 268 Y HN -0.140 nan 8.280 nan 0.000 0.518 269 A N -0.359 122.546 122.820 0.142 0.000 2.547 269 A HA 0.427 4.748 4.320 0.001 0.000 0.297 269 A C -0.772 176.837 177.584 0.042 0.000 1.056 269 A CA -0.997 51.104 52.037 0.106 0.000 0.688 269 A CB 0.983 20.071 19.000 0.146 0.000 1.282 269 A HN 0.215 nan 8.150 nan 0.000 0.400 270 Q N 0.715 120.525 119.800 0.017 0.000 2.304 270 Q HA 0.154 4.495 4.340 0.001 0.000 0.315 270 Q C 1.270 177.251 176.000 -0.030 0.000 1.075 270 Q CA 0.806 56.602 55.803 -0.013 0.000 0.988 270 Q CB 0.371 29.095 28.738 -0.024 0.000 1.146 270 Q HN 1.081 nan 8.270 nan 0.000 0.383 271 G N 2.315 111.098 108.800 -0.029 0.000 2.735 271 G HA2 0.017 3.977 3.960 0.001 0.000 0.246 271 G HA3 0.017 3.977 3.960 0.001 0.000 0.246 271 G C 0.341 175.211 174.900 -0.049 0.000 0.735 271 G CA 0.599 45.678 45.100 -0.034 0.000 1.925 271 G HN 0.652 nan 8.290 nan 0.000 0.566 272 A N 0.562 123.343 122.820 -0.065 0.000 3.516 272 A HA 0.857 5.178 4.320 0.001 0.000 0.164 272 A C 1.255 178.795 177.584 -0.073 0.000 1.887 272 A CA 0.413 52.398 52.037 -0.086 0.000 0.978 272 A CB -0.078 18.835 19.000 -0.144 0.000 1.863 272 A HN 0.980 nan 8.150 nan 0.000 0.697 273 S N -1.970 113.682 115.700 -0.079 0.000 2.681 273 S HA 0.658 5.128 4.470 0.001 0.000 0.270 273 S C 0.580 175.127 174.600 -0.089 0.000 1.209 273 S CA -0.104 58.053 58.200 -0.072 0.000 0.988 273 S CB 1.145 64.309 63.200 -0.060 0.000 1.006 273 S HN 1.280 nan 8.310 nan 0.000 0.558 274 G N 0.319 109.040 108.800 -0.132 0.000 2.851 274 G HA2 0.300 4.261 3.960 0.001 0.000 0.208 274 G HA3 0.300 4.261 3.960 0.001 0.000 0.208 274 G C -0.288 174.404 174.900 -0.347 0.000 1.894 274 G CA -0.659 44.267 45.100 -0.290 0.000 0.732 274 G HN 0.666 nan 8.290 nan 0.000 0.802 275 N N 0.702 119.227 118.700 -0.291 0.000 2.415 275 N HA 0.149 4.889 4.740 0.001 0.000 0.248 275 N C -0.145 175.339 175.510 -0.044 0.000 1.271 275 N CA -0.380 52.596 53.050 -0.125 0.000 0.913 275 N CB 1.654 40.096 38.487 -0.076 0.000 1.129 275 N HN 0.270 nan 8.380 nan 0.000 0.444 276 L N 1.235 122.459 121.223 0.001 0.000 2.490 276 L HA 0.158 4.499 4.340 0.001 0.000 0.274 276 L C 0.107 176.965 176.870 -0.021 0.000 1.201 276 L CA -0.189 54.652 54.840 0.002 0.000 0.869 276 L CB 0.031 42.096 42.059 0.010 0.000 1.123 276 L HN 0.588 nan 8.230 nan 0.000 0.484 277 A N 3.780 126.591 122.820 -0.015 0.000 2.404 277 A HA 0.344 4.665 4.320 0.001 0.000 0.273 277 A C 1.258 178.835 177.584 -0.012 0.000 1.144 277 A CA 0.241 52.268 52.037 -0.018 0.000 0.806 277 A CB -0.146 18.842 19.000 -0.019 0.000 1.080 277 A HN 0.978 nan 8.150 nan 0.000 0.509 278 T N 2.388 116.933 114.554 -0.015 0.000 2.737 278 T HA -0.182 4.169 4.350 0.001 0.000 0.269 278 T C 1.518 176.220 174.700 0.004 0.000 1.040 278 T CA 2.417 64.510 62.100 -0.012 0.000 1.142 278 T CB -0.196 68.662 68.868 -0.017 0.000 0.861 278 T HN 0.828 nan 8.240 nan 0.000 0.456 279 E N 1.254 121.459 120.200 0.007 0.000 2.106 279 E HA -0.090 4.261 4.350 0.001 0.000 0.192 279 E C 2.026 178.655 176.600 0.049 0.000 0.984 279 E CA 1.070 57.484 56.400 0.025 0.000 0.806 279 E CB -0.266 29.441 29.700 0.011 0.000 0.750 279 E HN 0.418 nan 8.360 nan 0.000 0.458 280 D N -0.049 120.364 120.400 0.022 0.000 2.219 280 D HA -0.098 4.543 4.640 0.001 0.000 0.205 280 D C 1.786 178.134 176.300 0.080 0.000 0.970 280 D CA 0.438 54.458 54.000 0.034 0.000 0.851 280 D CB -0.082 40.716 40.800 -0.003 0.000 0.943 280 D HN 0.105 nan 8.370 nan 0.000 0.488 281 L N 0.829 122.082 121.223 0.049 0.000 2.068 281 L HA -0.078 4.262 4.340 0.001 0.000 0.204 281 L C 2.243 179.140 176.870 0.045 0.000 1.076 281 L CA 1.158 56.022 54.840 0.040 0.000 0.753 281 L CB -0.626 41.439 42.059 0.011 0.000 0.910 281 L HN 0.037 nan 8.230 nan 0.000 0.439 282 V N -2.207 117.732 119.914 0.041 0.000 2.515 282 V HA -0.264 3.857 4.120 0.001 0.000 0.250 282 V C 2.414 178.534 176.094 0.045 0.000 1.058 282 V CA 1.748 64.061 62.300 0.020 0.000 1.064 282 V CB -1.704 30.121 31.823 0.002 0.000 0.675 282 V HN 0.581 nan 8.190 nan 0.000 0.461 283 Y N 0.796 121.083 120.300 -0.021 0.000 2.128 283 Y HA -0.248 4.303 4.550 0.001 0.000 0.284 283 Y C 2.671 178.563 175.900 -0.013 0.000 1.154 283 Y CA 2.799 60.890 58.100 -0.015 0.000 1.149 283 Y CB -0.160 38.293 38.460 -0.011 0.000 0.976 283 Y HN 0.275 nan 8.280 nan 0.000 0.505 284 M N -0.624 119.057 119.600 0.135 0.000 2.086 284 M HA -0.209 4.272 4.480 0.001 0.000 0.261 284 M C 1.919 178.198 176.300 -0.036 0.000 1.067 284 M CA 1.868 57.198 55.300 0.050 0.000 1.116 284 M CB -0.276 32.371 32.600 0.079 0.000 1.348 284 M HN 0.411 nan 8.290 nan 0.000 0.407 285 L N -0.082 121.124 121.223 -0.027 0.000 2.046 285 L HA -0.210 4.131 4.340 0.001 0.000 0.208 285 L C 2.283 179.109 176.870 -0.072 0.000 1.077 285 L CA 1.475 56.290 54.840 -0.042 0.000 0.747 285 L CB -0.795 41.243 42.059 -0.036 0.000 0.896 285 L HN 0.375 nan 8.230 nan 0.000 0.432 286 E N 0.065 120.199 120.200 -0.109 0.000 2.077 286 E HA -0.170 4.180 4.350 0.001 0.000 0.193 286 E C 2.245 178.752 176.600 -0.156 0.000 0.989 286 E CA 1.025 57.346 56.400 -0.131 0.000 0.800 286 E CB -0.303 29.302 29.700 -0.158 0.000 0.746 286 E HN 0.566 nan 8.360 nan 0.000 0.452 287 G N 1.229 109.895 108.800 -0.224 0.000 2.422 287 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 287 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 287 G C 1.414 176.255 174.900 -0.098 0.000 1.146 287 G CA 0.321 45.305 45.100 -0.193 0.000 0.769 287 G HN 0.092 nan 8.290 nan 0.000 0.547 288 L N 0.781 121.961 121.223 -0.071 0.000 2.465 288 L HA 0.200 4.541 4.340 0.001 0.000 0.224 288 L C 2.242 179.093 176.870 -0.031 0.000 1.145 288 L CA 1.188 56.005 54.840 -0.039 0.000 0.834 288 L CB -1.003 41.042 42.059 -0.024 0.000 0.944 288 L HN 0.501 nan 8.230 nan 0.000 0.451 289 G N -0.127 108.649 108.800 -0.038 0.000 2.136 289 G HA2 -0.274 3.687 3.960 0.001 0.000 0.242 289 G HA3 -0.274 3.687 3.960 0.001 0.000 0.242 289 G C 0.389 175.290 174.900 0.001 0.000 0.989 289 G CA 0.109 45.196 45.100 -0.020 0.000 0.682 289 G HN 0.325 nan 8.290 nan 0.000 0.522 290 I N 0.932 121.500 120.570 -0.004 0.000 2.342 290 I HA 0.296 4.467 4.170 0.001 0.000 0.291 290 I C 0.877 177.011 176.117 0.029 0.000 1.010 290 I CA -1.081 60.231 61.300 0.019 0.000 1.308 290 I CB 0.927 38.930 38.000 0.004 0.000 1.400 290 I HN 0.290 nan 8.210 nan 0.000 0.488 291 H N 4.857 123.916 119.070 -0.018 0.000 2.886 291 H HA 0.100 4.656 4.556 0.001 0.000 0.329 291 H C 0.795 176.115 175.328 -0.014 0.000 1.044 291 H CA 0.576 56.614 56.048 -0.016 0.000 1.456 291 H CB 0.952 30.707 29.762 -0.012 0.000 1.464 291 H HN 0.727 nan 8.280 nan 0.000 0.573 292 T N 0.238 114.398 114.554 -0.657 0.000 2.992 292 T HA 0.201 4.551 4.350 0.001 0.000 0.255 292 T C 1.581 175.951 174.700 -0.549 0.000 0.938 292 T CA 0.252 62.093 62.100 -0.432 0.000 0.895 292 T CB -0.149 68.591 68.868 -0.214 0.000 1.221 292 T HN 0.931 nan 8.240 nan 0.000 0.512 293 G N 1.328 109.645 108.800 -0.805 0.000 2.168 293 G HA2 -0.207 3.754 3.960 0.001 0.000 0.257 293 G HA3 -0.207 3.754 3.960 0.001 0.000 0.257 293 G C 0.018 174.823 174.900 -0.158 0.000 0.997 293 G CA 0.235 45.116 45.100 -0.365 0.000 0.708 293 G HN 0.810 nan 8.290 nan 0.000 0.520 294 V N 0.922 120.739 119.914 -0.160 0.000 2.472 294 V HA 0.470 4.590 4.120 0.001 0.000 0.290 294 V C 0.396 176.454 176.094 -0.061 0.000 1.037 294 V CA -1.084 61.162 62.300 -0.091 0.000 0.908 294 V CB 1.854 33.627 31.823 -0.084 0.000 0.985 294 V HN 0.378 nan 8.190 nan 0.000 0.454 295 N N 3.708 122.386 118.700 -0.037 0.000 2.437 295 N HA 0.097 4.838 4.740 0.001 0.000 0.243 295 N C 0.695 176.200 175.510 -0.009 0.000 1.041 295 N CA -0.414 52.625 53.050 -0.018 0.000 0.940 295 N CB 1.368 39.850 38.487 -0.008 0.000 1.133 295 N HN 0.629 nan 8.380 nan 0.000 0.506 296 L N 4.534 125.757 121.223 -0.000 0.000 2.043 296 L HA -0.215 4.125 4.340 0.001 0.000 0.212 296 L C 2.111 178.994 176.870 0.021 0.000 1.075 296 L CA 1.863 56.715 54.840 0.019 0.000 0.752 296 L CB -0.368 41.717 42.059 0.043 0.000 0.891 296 L HN 0.582 nan 8.230 nan 0.000 0.432 297 Q N -0.030 119.782 119.800 0.019 0.000 2.061 297 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 297 Q C 2.228 178.236 176.000 0.014 0.000 0.984 297 Q CA 1.875 57.689 55.803 0.019 0.000 0.846 297 Q CB -0.598 28.151 28.738 0.018 0.000 0.902 297 Q HN 0.551 nan 8.270 nan 0.000 0.421 298 K N 0.410 120.814 120.400 0.007 0.000 2.288 298 K HA 0.046 4.367 4.320 0.001 0.000 0.201 298 K C 2.134 178.734 176.600 -0.001 0.000 1.048 298 K CA 0.253 56.541 56.287 0.001 0.000 0.956 298 K CB -0.017 32.479 32.500 -0.006 0.000 0.746 298 K HN 0.119 nan 8.250 nan 0.000 0.461 299 L N 0.918 122.141 121.223 -0.000 0.000 2.072 299 L HA -0.115 4.226 4.340 0.001 0.000 0.205 299 L C 1.968 178.847 176.870 0.015 0.000 1.079 299 L CA 1.070 55.911 54.840 0.001 0.000 0.752 299 L CB -0.085 41.973 42.059 -0.002 0.000 0.906 299 L HN 0.219 nan 8.230 nan 0.000 0.436 300 L N -0.332 120.902 121.223 0.018 0.000 2.131 300 L HA -0.237 4.104 4.340 0.001 0.000 0.210 300 L C 2.399 179.290 176.870 0.035 0.000 1.092 300 L CA 1.219 56.073 54.840 0.023 0.000 0.759 300 L CB -0.369 41.701 42.059 0.020 0.000 0.903 300 L HN 0.318 nan 8.230 nan 0.000 0.435 301 E N 0.025 120.246 120.200 0.035 0.000 2.072 301 E HA -0.192 4.159 4.350 0.001 0.000 0.191 301 E C 2.346 179.000 176.600 0.090 0.000 0.985 301 E CA 1.080 57.511 56.400 0.051 0.000 0.801 301 E CB -0.157 29.559 29.700 0.027 0.000 0.750 301 E HN 0.503 nan 8.360 nan 0.000 0.452 302 A N 1.234 124.096 122.820 0.069 0.000 1.877 302 A HA -0.105 4.216 4.320 0.001 0.000 0.216 302 A C 2.444 180.121 177.584 0.156 0.000 1.186 302 A CA 1.733 53.838 52.037 0.113 0.000 0.620 302 A CB -1.232 17.800 19.000 0.053 0.000 0.822 302 A HN 0.362 nan 8.150 nan 0.000 0.443 303 G N -0.004 108.847 108.800 0.085 0.000 2.440 303 G HA2 -0.348 3.613 3.960 0.001 0.000 0.218 303 G HA3 -0.348 3.613 3.960 0.001 0.000 0.218 303 G C 1.489 176.421 174.900 0.054 0.000 1.154 303 G CA 1.423 46.557 45.100 0.057 0.000 0.767 303 G HN 0.649 nan 8.290 nan 0.000 0.552 304 N N -0.283 118.456 118.700 0.066 0.000 2.166 304 N HA -0.120 4.621 4.740 0.001 0.000 0.186 304 N C 1.840 177.387 175.510 0.063 0.000 1.019 304 N CA 1.300 54.380 53.050 0.051 0.000 0.856 304 N CB -0.343 38.177 38.487 0.056 0.000 0.993 304 N HN 0.277 nan 8.380 nan 0.000 0.426 305 F N 0.601 120.548 119.950 -0.005 0.000 2.069 305 F HA -0.096 4.432 4.527 0.001 0.000 0.298 305 F C 2.036 177.834 175.800 -0.004 0.000 1.113 305 F CA 1.169 59.167 58.000 -0.003 0.000 1.214 305 F CB -0.753 38.247 39.000 -0.001 0.000 0.978 305 F HN 0.129 nan 8.300 nan 0.000 0.474 306 I N 0.107 120.549 120.570 -0.212 0.000 2.394 306 I HA -0.237 3.934 4.170 0.001 0.000 0.251 306 I C 2.288 178.265 176.117 -0.233 0.000 1.136 306 I CA 1.186 62.300 61.300 -0.309 0.000 1.425 306 I CB -0.967 37.013 38.000 -0.034 0.000 1.079 306 I HN 0.363 nan 8.210 nan 0.000 0.425 307 C N 0.211 119.430 119.300 -0.136 0.000 2.422 307 C HA -0.152 4.309 4.460 0.001 0.000 0.279 307 C C 2.670 177.584 174.990 -0.126 0.000 1.305 307 C CA 0.928 59.885 59.018 -0.102 0.000 1.757 307 C CB -1.109 26.596 27.740 -0.058 0.000 1.962 307 C HN 0.553 nan 8.230 nan 0.000 0.499 308 Q N 0.457 120.159 119.800 -0.164 0.000 2.083 308 Q HA -0.052 4.289 4.340 0.001 0.000 0.198 308 Q C 2.510 178.398 176.000 -0.187 0.000 0.969 308 Q CA 1.495 57.209 55.803 -0.147 0.000 0.838 308 Q CB -0.352 28.312 28.738 -0.123 0.000 0.900 308 Q HN 0.713 nan 8.270 nan 0.000 0.436 309 A N 0.689 123.321 122.820 -0.313 0.000 1.972 309 A HA -0.134 4.187 4.320 0.001 0.000 0.219 309 A C 1.809 179.291 177.584 -0.169 0.000 1.169 309 A CA 1.045 52.914 52.037 -0.281 0.000 0.635 309 A CB -0.156 18.582 19.000 -0.436 0.000 0.810 309 A HN 0.222 nan 8.150 nan 0.000 0.446 310 L N -0.135 120.997 121.223 -0.152 0.000 2.592 310 L HA 0.147 4.488 4.340 0.001 0.000 0.227 310 L C 0.891 177.716 176.870 -0.076 0.000 1.127 310 L CA 0.598 55.379 54.840 -0.098 0.000 0.884 310 L CB -1.390 40.617 42.059 -0.088 0.000 1.065 310 L HN 0.693 nan 8.230 nan 0.000 0.457 311 N N 1.122 119.774 118.700 -0.080 0.000 2.714 311 N HA -0.254 4.487 4.740 0.001 0.000 0.253 311 N C -0.154 175.325 175.510 -0.051 0.000 1.024 311 N CA 0.585 53.599 53.050 -0.060 0.000 0.726 311 N CB -0.219 38.239 38.487 -0.049 0.000 0.908 311 N HN 0.528 nan 8.380 nan 0.000 0.542 312 R N -0.795 119.672 120.500 -0.055 0.000 2.799 312 R HA 0.548 4.889 4.340 0.001 0.000 0.270 312 R C -1.313 174.961 176.300 -0.043 0.000 1.010 312 R CA -1.076 54.997 56.100 -0.046 0.000 0.916 312 R CB 0.576 30.848 30.300 -0.046 0.000 1.228 312 R HN -0.148 nan 8.270 nan 0.000 0.469 313 K N 0.828 121.205 120.400 -0.038 0.000 2.172 313 K HA 0.237 4.557 4.320 0.001 0.000 0.276 313 K C -0.267 176.312 176.600 -0.035 0.000 1.013 313 K CA -0.515 55.751 56.287 -0.034 0.000 0.913 313 K CB 1.823 34.304 32.500 -0.031 0.000 1.055 313 K HN 0.771 nan 8.250 nan 0.000 0.461 314 T N 0.380 114.915 114.554 -0.032 0.000 2.903 314 T HA 0.011 4.362 4.350 0.001 0.000 0.314 314 T C 0.838 175.518 174.700 -0.032 0.000 1.078 314 T CA 0.192 62.273 62.100 -0.030 0.000 1.114 314 T CB 0.321 69.174 68.868 -0.025 0.000 0.987 314 T HN 0.469 nan 8.240 nan 0.000 0.548 315 S N 2.126 117.806 115.700 -0.033 0.000 2.540 315 S HA 0.196 4.667 4.470 0.001 0.000 0.218 315 S C 0.646 175.225 174.600 -0.035 0.000 0.977 315 S CA -0.365 57.814 58.200 -0.035 0.000 0.918 315 S CB 0.249 63.426 63.200 -0.038 0.000 0.806 315 S HN 0.723 nan 8.310 nan 0.000 0.496 316 S N 1.879 117.559 115.700 -0.034 0.000 2.499 316 S HA 0.218 4.688 4.470 0.001 0.000 0.275 316 S C 1.168 175.738 174.600 -0.051 0.000 1.257 316 S CA -0.551 57.627 58.200 -0.038 0.000 1.050 316 S CB 0.377 63.559 63.200 -0.030 0.000 0.937 316 S HN 0.081 nan 8.310 nan 0.000 0.490 317 K N 3.887 124.248 120.400 -0.064 0.000 2.103 317 K HA -0.002 4.319 4.320 0.001 0.000 0.204 317 K C 2.024 178.553 176.600 -0.118 0.000 1.052 317 K CA 0.829 57.066 56.287 -0.083 0.000 0.945 317 K CB -0.718 31.728 32.500 -0.089 0.000 0.722 317 K HN 0.542 nan 8.250 nan 0.000 0.443 318 V N 1.875 121.701 119.914 -0.146 0.000 2.343 318 V HA -0.250 3.871 4.120 0.001 0.000 0.247 318 V C 2.483 178.515 176.094 -0.103 0.000 1.051 318 V CA 2.002 64.188 62.300 -0.190 0.000 1.036 318 V CB -0.790 30.922 31.823 -0.184 0.000 0.654 318 V HN 0.274 nan 8.190 nan 0.000 0.451 319 A N -0.917 121.864 122.820 -0.064 0.000 1.902 319 A HA -0.294 4.026 4.320 0.001 0.000 0.217 319 A C 2.174 179.735 177.584 -0.039 0.000 1.181 319 A CA 1.979 53.994 52.037 -0.037 0.000 0.623 319 A CB -0.488 18.497 19.000 -0.025 0.000 0.818 319 A HN 0.623 nan 8.150 nan 0.000 0.443 320 Q N -0.900 118.871 119.800 -0.048 0.000 2.124 320 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 320 Q C 2.297 178.269 176.000 -0.046 0.000 0.977 320 Q CA 1.319 57.096 55.803 -0.043 0.000 0.850 320 Q CB -0.312 28.399 28.738 -0.044 0.000 0.901 320 Q HN 0.693 nan 8.270 nan 0.000 0.429 321 A N -0.031 122.750 122.820 -0.065 0.000 2.067 321 A HA -0.062 4.258 4.320 0.001 0.000 0.217 321 A C 2.038 179.594 177.584 -0.046 0.000 1.156 321 A CA 1.173 53.172 52.037 -0.064 0.000 0.683 321 A CB -0.221 18.718 19.000 -0.101 0.000 0.808 321 A HN 0.230 nan 8.150 nan 0.000 0.455 322 T N -1.849 112.680 114.554 -0.041 0.000 2.942 322 T HA 0.149 4.500 4.350 0.001 0.000 0.265 322 T C 0.517 175.211 174.700 -0.010 0.000 1.062 322 T CA 1.230 63.319 62.100 -0.019 0.000 1.139 322 T CB -0.399 68.463 68.868 -0.011 0.000 0.883 322 T HN 0.579 nan 8.240 nan 0.000 0.468 323 C N 0.000 119.292 119.300 -0.013 0.000 2.653 323 C HA 0.000 4.461 4.460 0.001 0.000 0.325 323 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 323 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568