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 3mp4_1_B DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPMDGLQNE 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 -0.001 0.000 1.109 28 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 28 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 29 L N 3.497 124.721 121.223 0.001 0.000 2.410 29 L HA 0.433 4.773 4.340 0.001 0.000 0.273 29 L C -1.274 175.600 176.870 0.006 0.000 1.152 29 L CA -1.570 53.272 54.840 0.003 0.000 0.855 29 L CB 0.468 42.529 42.059 0.003 0.000 1.129 29 L HN 0.418 nan 8.230 nan 0.000 0.463 30 P HA 0.106 nan 4.420 nan 0.000 0.271 30 P C -0.365 176.947 177.300 0.019 0.000 1.218 30 P CA -0.462 62.646 63.100 0.013 0.000 0.780 30 P CB 1.205 32.914 31.700 0.015 0.000 0.901 31 K N 0.771 121.184 120.400 0.022 0.000 2.217 31 K HA -0.032 4.289 4.320 0.001 0.000 0.202 31 K C 1.108 177.742 176.600 0.057 0.000 1.051 31 K CA 1.056 57.360 56.287 0.028 0.000 0.952 31 K CB 0.005 32.515 32.500 0.017 0.000 0.736 31 K HN 0.530 nan 8.250 nan 0.000 0.453 32 R N -0.864 119.675 120.500 0.065 0.000 2.698 32 R HA 0.555 4.896 4.340 0.001 0.000 0.275 32 R C -1.403 174.941 176.300 0.073 0.000 1.001 32 R CA -0.876 55.291 56.100 0.113 0.000 0.896 32 R CB 1.490 31.899 30.300 0.182 0.000 1.218 32 R HN -0.248 nan 8.270 nan 0.000 0.462 33 V N 1.654 121.601 119.914 0.055 0.000 2.709 33 V HA 0.378 4.499 4.120 0.001 0.000 0.308 33 V C -0.453 175.648 176.094 0.011 0.000 1.062 33 V CA -0.922 61.393 62.300 0.025 0.000 0.901 33 V CB 2.156 33.983 31.823 0.007 0.000 1.003 33 V HN 0.689 nan 8.190 nan 0.000 0.425 34 K N 5.114 125.523 120.400 0.015 0.000 2.268 34 K HA 0.498 4.819 4.320 0.001 0.000 0.276 34 K C -0.782 175.812 176.600 -0.009 0.000 1.080 34 K CA -0.389 55.901 56.287 0.006 0.000 0.910 34 K CB 0.531 33.045 32.500 0.024 0.000 1.163 34 K HN 0.621 nan 8.250 nan 0.000 0.465 35 I N 4.730 125.284 120.570 -0.027 0.000 2.396 35 I HA 0.056 4.227 4.170 0.001 0.000 0.289 35 I C -0.114 175.981 176.117 -0.036 0.000 1.056 35 I CA -0.712 60.571 61.300 -0.029 0.000 1.365 35 I CB 1.422 39.401 38.000 -0.035 0.000 1.407 35 I HN 0.200 nan 8.210 nan 0.000 0.509 36 V N 6.249 126.142 119.914 -0.035 0.000 2.334 36 V HA 0.128 4.249 4.120 0.001 0.000 0.267 36 V C 0.243 176.300 176.094 -0.062 0.000 1.040 36 V CA -0.569 61.703 62.300 -0.047 0.000 0.866 36 V CB 1.129 32.927 31.823 -0.042 0.000 1.019 36 V HN 0.647 nan 8.190 nan 0.000 0.468 37 E N 4.459 124.624 120.200 -0.059 0.000 2.257 37 E HA 0.226 4.577 4.350 0.001 0.000 0.278 37 E C 0.434 177.000 176.600 -0.058 0.000 1.049 37 E CA -0.163 56.205 56.400 -0.052 0.000 0.876 37 E CB 1.408 31.082 29.700 -0.043 0.000 1.035 37 E HN 0.516 nan 8.360 nan 0.000 0.419 38 V N 2.348 122.220 119.914 -0.070 0.000 3.380 38 V HA 0.426 4.546 4.120 0.001 0.000 0.307 38 V C 1.378 177.448 176.094 -0.041 0.000 1.434 38 V CA 0.465 62.717 62.300 -0.081 0.000 1.075 38 V CB 0.273 31.997 31.823 -0.166 0.000 0.954 38 V HN 0.599 nan 8.190 nan 0.000 0.444 39 G N 2.536 111.324 108.800 -0.019 0.000 2.491 39 G HA2 -0.138 3.822 3.960 0.001 0.000 0.218 39 G HA3 -0.138 3.822 3.960 0.001 0.000 0.218 39 G C 0.257 175.154 174.900 -0.005 0.000 1.180 39 G CA 1.596 46.693 45.100 -0.006 0.000 0.774 39 G HN 0.619 nan 8.290 nan 0.000 0.562 40 P HA -0.063 nan 4.420 nan 0.000 0.222 40 P C 1.592 178.887 177.300 -0.008 0.000 1.147 40 P CA 1.139 64.243 63.100 0.008 0.000 0.790 40 P CB 0.124 31.840 31.700 0.028 0.000 0.780 41 M N 0.027 119.615 119.600 -0.020 0.000 2.935 41 M HA 0.053 4.533 4.480 0.001 0.000 0.213 41 M C 1.709 177.979 176.300 -0.050 0.000 1.427 41 M CA 1.324 56.601 55.300 -0.039 0.000 1.367 41 M CB -1.229 31.342 32.600 -0.049 0.000 1.038 41 M HN -0.254 nan 8.290 nan 0.000 0.547 42 D N -0.064 120.299 120.400 -0.062 0.000 2.123 42 D HA -0.085 4.555 4.640 0.001 0.000 0.196 42 D C 1.751 178.048 176.300 -0.004 0.000 0.992 42 D CA 1.899 55.876 54.000 -0.038 0.000 0.833 42 D CB -0.396 40.392 40.800 -0.019 0.000 0.954 42 D HN 0.562 nan 8.370 nan 0.000 0.455 43 G N 0.240 109.036 108.800 -0.006 0.000 2.484 43 G HA2 -0.206 3.755 3.960 0.001 0.000 0.215 43 G HA3 -0.206 3.755 3.960 0.001 0.000 0.215 43 G C 1.477 176.362 174.900 -0.024 0.000 1.219 43 G CA 0.708 45.803 45.100 -0.007 0.000 0.791 43 G HN 0.282 nan 8.290 nan 0.000 0.550 44 L N 0.741 121.949 121.223 -0.025 0.000 2.093 44 L HA -0.004 4.337 4.340 0.001 0.000 0.208 44 L C 2.817 179.667 176.870 -0.033 0.000 1.085 44 L CA 1.632 56.454 54.840 -0.031 0.000 0.755 44 L CB -1.104 40.939 42.059 -0.025 0.000 0.904 44 L HN 0.421 nan 8.230 nan 0.000 0.435 45 Q N 0.073 119.853 119.800 -0.033 0.000 2.152 45 Q HA -0.207 4.133 4.340 0.001 0.000 0.206 45 Q C 0.655 176.630 176.000 -0.041 0.000 0.985 45 Q CA 1.733 57.515 55.803 -0.034 0.000 0.863 45 Q CB -0.056 28.656 28.738 -0.044 0.000 0.904 45 Q HN 0.576 nan 8.270 nan 0.000 0.422 46 N N 0.981 119.654 118.700 -0.044 0.000 2.758 46 N HA 0.075 4.816 4.740 0.001 0.000 0.293 46 N C -1.360 174.112 175.510 -0.063 0.000 1.273 46 N CA -0.171 52.843 53.050 -0.059 0.000 1.022 46 N CB 0.540 38.989 38.487 -0.064 0.000 1.334 46 N HN 0.093 nan 8.380 nan 0.000 0.519 47 E N 0.222 120.390 120.200 -0.055 0.000 2.272 47 E HA 0.180 4.530 4.350 0.001 0.000 0.269 47 E C 0.202 176.772 176.600 -0.050 0.000 0.877 47 E CA -0.495 55.872 56.400 -0.055 0.000 0.755 47 E CB 1.770 31.439 29.700 -0.052 0.000 1.192 47 E HN -0.008 nan 8.360 nan 0.000 0.422 48 K N 0.982 121.351 120.400 -0.051 0.000 1.965 48 K HA -0.070 4.251 4.320 0.001 0.000 0.218 48 K C 0.638 177.214 176.600 -0.040 0.000 1.048 48 K CA 1.132 57.392 56.287 -0.045 0.000 0.960 48 K CB -0.307 32.166 32.500 -0.045 0.000 0.732 48 K HN 0.405 nan 8.250 nan 0.000 0.444 49 N N 2.390 121.065 118.700 -0.042 0.000 2.454 49 N HA 0.045 4.786 4.740 0.001 0.000 0.260 49 N C 0.384 175.870 175.510 -0.040 0.000 1.218 49 N CA 0.120 53.146 53.050 -0.040 0.000 0.904 49 N CB 0.254 38.715 38.487 -0.044 0.000 1.065 49 N HN 0.281 nan 8.380 nan 0.000 0.462 50 I N -1.605 118.945 120.570 -0.034 0.000 3.110 50 I HA 0.521 4.691 4.170 0.001 0.000 0.314 50 I C 0.249 176.344 176.117 -0.037 0.000 1.020 50 I CA -1.116 60.165 61.300 -0.032 0.000 1.169 50 I CB 0.909 38.895 38.000 -0.024 0.000 1.437 50 I HN 0.148 nan 8.210 nan 0.000 0.595 51 V N -0.051 119.843 119.914 -0.034 0.000 2.789 51 V HA 0.536 4.657 4.120 0.001 0.000 0.311 51 V C 0.247 176.329 176.094 -0.021 0.000 1.073 51 V CA -0.730 61.549 62.300 -0.035 0.000 0.921 51 V CB 0.958 32.755 31.823 -0.045 0.000 1.009 51 V HN 1.011 nan 8.190 nan 0.000 0.426 52 S N 1.829 117.521 115.700 -0.013 0.000 2.566 52 S HA 0.067 4.538 4.470 0.001 0.000 0.280 52 S C 1.150 175.753 174.600 0.005 0.000 1.343 52 S CA 0.625 58.823 58.200 -0.003 0.000 1.036 52 S CB 0.755 63.959 63.200 0.006 0.000 0.866 52 S HN 0.926 nan 8.310 nan 0.000 0.526 53 T N 3.416 117.968 114.554 -0.003 0.000 2.720 53 T HA -0.036 4.315 4.350 0.001 0.000 0.268 53 T C -0.720 173.991 174.700 0.018 0.000 1.037 53 T CA 1.711 63.809 62.100 -0.004 0.000 1.144 53 T CB -1.335 67.522 68.868 -0.018 0.000 0.864 53 T HN 0.706 nan 8.240 nan 0.000 0.444 54 P HA 0.022 nan 4.420 nan 0.000 0.218 54 P C 1.599 178.955 177.300 0.092 0.000 1.149 54 P CA 0.718 63.844 63.100 0.043 0.000 0.817 54 P CB -0.198 31.525 31.700 0.038 0.000 0.785 55 V N 0.776 120.761 119.914 0.118 0.000 2.427 55 V HA -0.187 3.934 4.120 0.001 0.000 0.248 55 V C 2.613 178.839 176.094 0.219 0.000 1.051 55 V CA 1.718 64.155 62.300 0.228 0.000 1.048 55 V CB -0.963 30.921 31.823 0.101 0.000 0.666 55 V HN 0.135 nan 8.190 nan 0.000 0.456 56 K N -0.086 120.377 120.400 0.104 0.000 2.026 56 K HA -0.115 4.206 4.320 0.001 0.000 0.208 56 K C 2.063 178.710 176.600 0.078 0.000 1.048 56 K CA 1.653 57.987 56.287 0.079 0.000 0.929 56 K CB -0.335 32.182 32.500 0.028 0.000 0.713 56 K HN 0.379 nan 8.250 nan 0.000 0.439 57 I N 1.282 121.883 120.570 0.052 0.000 2.208 57 I HA -0.302 3.869 4.170 0.001 0.000 0.245 57 I C 2.582 178.711 176.117 0.019 0.000 1.097 57 I CA 1.267 62.582 61.300 0.024 0.000 1.363 57 I CB -0.205 37.800 38.000 0.008 0.000 1.051 57 I HN 0.170 nan 8.210 nan 0.000 0.413 58 K N 0.905 121.320 120.400 0.026 0.000 2.057 58 K HA -0.214 4.107 4.320 0.001 0.000 0.206 58 K C 2.169 178.718 176.600 -0.085 0.000 1.050 58 K CA 1.200 57.431 56.287 -0.094 0.000 0.935 58 K CB -0.083 32.279 32.500 -0.230 0.000 0.715 58 K HN 0.101 nan 8.250 nan 0.000 0.439 59 L N 1.533 122.847 121.223 0.151 0.000 1.989 59 L HA -0.151 4.190 4.340 0.001 0.000 0.211 59 L C 1.891 178.805 176.870 0.073 0.000 1.071 59 L CA 1.713 56.679 54.840 0.211 0.000 0.749 59 L CB -0.411 41.801 42.059 0.256 0.000 0.890 59 L HN 0.233 nan 8.230 nan 0.000 0.431 60 I N -0.200 120.404 120.570 0.057 0.000 2.208 60 I HA -0.291 3.880 4.170 0.001 0.000 0.245 60 I C 2.065 178.181 176.117 -0.003 0.000 1.097 60 I CA 1.401 62.727 61.300 0.043 0.000 1.363 60 I CB -0.609 37.426 38.000 0.059 0.000 1.051 60 I HN 0.312 nan 8.210 nan 0.000 0.413 61 D N 0.613 121.000 120.400 -0.021 0.000 2.117 61 D HA -0.178 4.463 4.640 0.001 0.000 0.197 61 D C 2.305 178.535 176.300 -0.117 0.000 0.987 61 D CA 1.444 55.417 54.000 -0.044 0.000 0.829 61 D CB -0.198 40.610 40.800 0.012 0.000 0.961 61 D HN 0.303 nan 8.370 nan 0.000 0.460 62 M N -0.187 119.356 119.600 -0.096 0.000 2.159 62 M HA -0.096 4.384 4.480 0.001 0.000 0.263 62 M C 2.202 178.444 176.300 -0.097 0.000 1.063 62 M CA 0.892 56.135 55.300 -0.095 0.000 1.110 62 M CB -0.125 32.418 32.600 -0.095 0.000 1.374 62 M HN 0.011 nan 8.290 nan 0.000 0.411 63 L N -0.934 120.242 121.223 -0.079 0.000 2.046 63 L HA -0.188 4.153 4.340 0.001 0.000 0.208 63 L C 2.599 179.364 176.870 -0.174 0.000 1.077 63 L CA 0.984 55.774 54.840 -0.083 0.000 0.747 63 L CB -0.607 41.430 42.059 -0.037 0.000 0.896 63 L HN 0.237 nan 8.230 nan 0.000 0.432 64 S N -0.489 115.035 115.700 -0.293 0.000 2.370 64 S HA -0.225 4.246 4.470 0.001 0.000 0.226 64 S C 1.861 176.089 174.600 -0.621 0.000 1.033 64 S CA 1.342 59.176 58.200 -0.610 0.000 1.011 64 S CB -0.175 62.282 63.200 -1.237 0.000 0.852 64 S HN 0.331 nan 8.310 nan 0.000 0.457 65 E N 1.515 121.446 120.200 -0.448 0.000 2.097 65 E HA -0.076 4.274 4.350 0.001 0.000 0.196 65 E C 1.940 178.493 176.600 -0.078 0.000 1.000 65 E CA 1.233 57.541 56.400 -0.153 0.000 0.804 65 E CB -0.386 29.285 29.700 -0.049 0.000 0.740 65 E HN 0.471 nan 8.360 nan 0.000 0.454 66 A N -1.273 121.491 122.820 -0.093 0.000 2.168 66 A HA 0.223 4.544 4.320 0.001 0.000 0.215 66 A C 1.820 179.371 177.584 -0.054 0.000 1.152 66 A CA 1.367 53.372 52.037 -0.053 0.000 0.716 66 A CB -0.404 18.569 19.000 -0.044 0.000 0.794 66 A HN 0.427 nan 8.150 nan 0.000 0.465 67 G N -2.184 106.568 108.800 -0.080 0.000 2.201 67 G HA2 -0.150 3.811 3.960 0.001 0.000 0.212 67 G HA3 -0.150 3.811 3.960 0.001 0.000 0.212 67 G C -0.004 174.850 174.900 -0.076 0.000 0.994 67 G CA -0.075 44.990 45.100 -0.057 0.000 0.644 67 G HN 0.266 nan 8.290 nan 0.000 0.508 68 L N 2.250 123.413 121.223 -0.099 0.000 2.578 68 L HA 0.215 4.556 4.340 0.001 0.000 0.279 68 L C 2.072 178.868 176.870 -0.123 0.000 1.227 68 L CA 1.583 56.361 54.840 -0.102 0.000 0.900 68 L CB 0.783 42.780 42.059 -0.103 0.000 1.144 68 L HN 0.594 nan 8.230 nan 0.000 0.496 69 S N 2.385 118.026 115.700 -0.099 0.000 2.528 69 S HA 0.082 4.552 4.470 0.001 0.000 0.219 69 S C 0.398 174.904 174.600 -0.157 0.000 0.985 69 S CA 0.004 58.144 58.200 -0.100 0.000 0.914 69 S CB 0.378 63.554 63.200 -0.040 0.000 0.776 69 S HN 0.435 nan 8.310 nan 0.000 0.526 70 V N 0.948 120.767 119.914 -0.158 0.000 2.752 70 V HA 0.602 4.723 4.120 0.001 0.000 0.302 70 V C -2.047 173.957 176.094 -0.151 0.000 1.133 70 V CA -1.039 61.157 62.300 -0.173 0.000 0.919 70 V CB 1.802 33.582 31.823 -0.072 0.000 1.026 70 V HN 0.411 nan 8.190 nan 0.000 0.429 71 I N 5.204 125.666 120.570 -0.180 0.000 2.476 71 I HA 0.425 4.596 4.170 0.001 0.000 0.281 71 I C 0.038 176.169 176.117 0.023 0.000 1.040 71 I CA -0.452 60.810 61.300 -0.062 0.000 1.094 71 I CB 1.919 39.911 38.000 -0.013 0.000 1.219 71 I HN 0.647 nan 8.210 nan 0.000 0.450 72 E N 3.856 124.061 120.200 0.008 0.000 2.383 72 E HA 0.019 4.369 4.350 0.001 0.000 0.257 72 E C 0.547 177.181 176.600 0.057 0.000 1.079 72 E CA 0.211 56.628 56.400 0.028 0.000 0.934 72 E CB 0.781 30.466 29.700 -0.025 0.000 0.978 72 E HN 0.587 nan 8.360 nan 0.000 0.462 73 T N 2.203 116.821 114.554 0.107 0.000 2.852 73 T HA -0.018 4.333 4.350 0.001 0.000 0.256 73 T C 0.735 175.454 174.700 0.031 0.000 1.038 73 T CA 0.974 63.134 62.100 0.100 0.000 1.141 73 T CB 0.238 69.197 68.868 0.151 0.000 0.869 73 T HN 0.516 nan 8.240 nan 0.000 0.439 74 T N -0.508 114.051 114.554 0.009 0.000 2.658 74 T HA 0.461 4.812 4.350 0.001 0.000 0.305 74 T C -2.073 172.580 174.700 -0.079 0.000 1.551 74 T CA -0.580 61.481 62.100 -0.066 0.000 0.985 74 T CB 1.368 70.146 68.868 -0.150 0.000 1.731 74 T HN 0.024 nan 8.240 nan 0.000 0.486 75 S N 0.419 116.038 115.700 -0.135 0.000 2.594 75 S HA 0.667 5.138 4.470 0.001 0.000 0.296 75 S C -1.397 173.047 174.600 -0.260 0.000 1.124 75 S CA -0.560 57.597 58.200 -0.071 0.000 1.011 75 S CB 0.277 63.487 63.200 0.016 0.000 1.016 75 S HN 0.474 nan 8.310 nan 0.000 0.485 76 F N 4.644 124.491 119.950 -0.171 0.000 2.605 76 F HA 0.465 4.992 4.527 0.001 0.000 0.352 76 F C 0.358 176.004 175.800 -0.257 0.000 1.236 76 F CA -0.179 57.488 58.000 -0.555 0.000 1.267 76 F CB 0.753 39.524 39.000 -0.381 0.000 1.632 76 F HN 0.356 nan 8.300 nan 0.000 0.639 77 V N 1.060 120.944 119.914 -0.050 0.000 3.007 77 V HA 0.519 4.640 4.120 0.001 0.000 0.311 77 V C -0.104 176.081 176.094 0.150 0.000 1.120 77 V CA -0.797 61.569 62.300 0.110 0.000 0.980 77 V CB 2.175 34.143 31.823 0.242 0.000 1.033 77 V HN 0.352 nan 8.190 nan 0.000 0.429 78 S N 4.816 120.576 115.700 0.100 0.000 2.561 78 S HA 0.160 4.630 4.470 0.001 0.000 0.294 78 S C -1.681 173.019 174.600 0.167 0.000 1.294 78 S CA 0.408 58.671 58.200 0.104 0.000 1.055 78 S CB 0.920 64.109 63.200 -0.018 0.000 0.819 78 S HN 0.766 nan 8.310 nan 0.000 0.503 79 P HA 0.032 nan 4.420 nan 0.000 0.233 79 P C 0.780 178.157 177.300 0.129 0.000 1.167 79 P CA 0.805 63.977 63.100 0.120 0.000 0.770 79 P CB 0.146 31.889 31.700 0.071 0.000 0.837 80 K N -1.796 118.688 120.400 0.139 0.000 2.057 80 K HA -0.137 4.184 4.320 0.001 0.000 0.206 80 K C 1.820 178.588 176.600 0.281 0.000 1.050 80 K CA 1.256 57.641 56.287 0.163 0.000 0.935 80 K CB -0.453 32.124 32.500 0.128 0.000 0.715 80 K HN 0.166 nan 8.250 nan 0.000 0.439 81 W N 0.858 122.186 121.300 0.047 0.000 2.413 81 W HA -0.009 4.650 4.660 -0.003 0.000 0.315 81 W C 0.757 177.300 176.519 0.041 0.000 1.186 81 W CA 0.415 57.789 57.345 0.048 0.000 1.326 81 W CB -0.173 29.328 29.460 0.069 0.000 1.153 81 W HN -0.256 nan 8.180 nan 0.000 0.489 82 V N 3.469 123.552 119.914 0.282 0.000 2.385 82 V HA 0.271 4.392 4.120 0.001 0.000 0.277 82 V C -1.510 174.654 176.094 0.115 0.000 1.012 82 V CA -1.901 60.487 62.300 0.147 0.000 0.832 82 V CB 1.729 33.631 31.823 0.132 0.000 1.028 82 V HN -0.169 nan 8.190 nan 0.000 0.436 83 P HA -0.141 nan 4.420 nan 0.000 0.223 83 P C 0.942 178.259 177.300 0.028 0.000 1.151 83 P CA 1.028 64.159 63.100 0.053 0.000 0.787 83 P CB 0.534 32.257 31.700 0.037 0.000 0.788 84 Q N -1.040 118.772 119.800 0.020 0.000 2.224 84 Q HA -0.016 4.325 4.340 0.001 0.000 0.203 84 Q C 1.823 177.824 176.000 0.001 0.000 0.970 84 Q CA 1.283 57.087 55.803 0.001 0.000 0.865 84 Q CB -0.580 28.152 28.738 -0.009 0.000 0.922 84 Q HN 0.182 nan 8.270 nan 0.000 0.445 85 M N -0.900 118.715 119.600 0.026 0.000 2.419 85 M HA 0.227 4.708 4.480 0.001 0.000 0.252 85 M C 1.289 177.625 176.300 0.060 0.000 1.143 85 M CA 0.037 55.357 55.300 0.032 0.000 0.985 85 M CB 0.501 33.130 32.600 0.049 0.000 1.489 85 M HN 0.214 nan 8.290 nan 0.000 0.484 86 G N 0.435 109.243 108.800 0.012 0.000 2.462 86 G HA2 -0.217 3.744 3.960 0.001 0.000 0.220 86 G HA3 -0.217 3.744 3.960 0.001 0.000 0.220 86 G C 0.863 175.589 174.900 -0.290 0.000 1.121 86 G CA 1.161 46.221 45.100 -0.067 0.000 0.758 86 G HN 0.610 nan 8.290 nan 0.000 0.559 87 D N 0.284 120.555 120.400 -0.216 0.000 2.325 87 D HA 0.023 4.664 4.640 0.001 0.000 0.225 87 D C 1.585 177.717 176.300 -0.280 0.000 1.096 87 D CA 0.235 54.093 54.000 -0.237 0.000 0.844 87 D CB -0.863 39.867 40.800 -0.117 0.000 0.925 87 D HN 0.589 nan 8.370 nan 0.000 0.513 88 H N -0.315 118.630 119.070 -0.208 0.000 2.325 88 H HA -0.198 4.359 4.556 0.002 0.000 0.293 88 H C 1.474 176.588 175.328 -0.357 0.000 1.106 88 H CA 2.219 58.001 56.048 -0.444 0.000 1.247 88 H CB -1.367 27.882 29.762 -0.854 0.000 1.359 88 H HN 0.014 nan 8.280 nan 0.000 0.488 89 T N 1.320 115.863 114.554 -0.018 0.000 2.652 89 T HA -0.199 4.152 4.350 0.001 0.000 0.267 89 T C 1.822 176.580 174.700 0.098 0.000 1.039 89 T CA 1.812 64.068 62.100 0.260 0.000 1.153 89 T CB -0.231 68.776 68.868 0.232 0.000 0.863 89 T HN 0.747 nan 8.240 nan 0.000 0.428 90 E N 1.422 121.618 120.200 -0.007 0.000 2.204 90 E HA -0.056 4.294 4.350 0.001 0.000 0.194 90 E C 2.272 178.866 176.600 -0.011 0.000 0.989 90 E CA 0.705 57.100 56.400 -0.008 0.000 0.824 90 E CB -0.854 28.827 29.700 -0.031 0.000 0.756 90 E HN 0.360 nan 8.360 nan 0.000 0.477 91 V N 1.728 121.624 119.914 -0.030 0.000 2.270 91 V HA -0.240 3.881 4.120 0.001 0.000 0.245 91 V C 2.558 178.645 176.094 -0.011 0.000 1.043 91 V CA 1.694 63.978 62.300 -0.027 0.000 1.014 91 V CB -0.656 31.141 31.823 -0.044 0.000 0.645 91 V HN 0.206 nan 8.190 nan 0.000 0.447 92 L N 0.236 121.473 121.223 0.023 0.000 2.079 92 L HA -0.194 4.147 4.340 0.001 0.000 0.210 92 L C 2.293 179.175 176.870 0.019 0.000 1.081 92 L CA 1.990 56.863 54.840 0.055 0.000 0.752 92 L CB -0.747 41.439 42.059 0.212 0.000 0.896 92 L HN 0.243 nan 8.230 nan 0.000 0.433 93 K N -1.013 119.408 120.400 0.035 0.000 2.103 93 K HA 0.034 4.355 4.320 0.001 0.000 0.204 93 K C 1.849 178.441 176.600 -0.014 0.000 1.052 93 K CA 0.977 57.272 56.287 0.013 0.000 0.945 93 K CB -0.436 32.080 32.500 0.027 0.000 0.722 93 K HN 0.511 nan 8.250 nan 0.000 0.443 94 G N 1.833 110.622 108.800 -0.018 0.000 2.880 94 G HA2 0.047 4.008 3.960 0.001 0.000 0.209 94 G HA3 0.047 4.008 3.960 0.001 0.000 0.209 94 G C 0.750 175.629 174.900 -0.036 0.000 1.157 94 G CA -0.226 44.861 45.100 -0.023 0.000 0.779 94 G HN 0.261 nan 8.290 nan 0.000 0.539 95 I N -1.629 118.901 120.570 -0.066 0.000 2.581 95 I HA 0.384 4.555 4.170 0.001 0.000 0.288 95 I C -0.269 175.789 176.117 -0.098 0.000 1.047 95 I CA -0.917 60.328 61.300 -0.093 0.000 1.374 95 I CB 0.791 38.684 38.000 -0.179 0.000 1.423 95 I HN -0.078 nan 8.210 nan 0.000 0.549 96 Q N 4.362 124.159 119.800 -0.004 0.000 2.332 96 Q HA 0.204 4.545 4.340 0.001 0.000 0.263 96 Q C -0.823 175.224 176.000 0.078 0.000 0.979 96 Q CA -0.381 55.472 55.803 0.084 0.000 0.885 96 Q CB 0.755 29.665 28.738 0.286 0.000 1.218 96 Q HN 0.411 nan 8.270 nan 0.000 0.405 97 K N 3.295 123.724 120.400 0.048 0.000 2.296 97 K HA 0.246 4.567 4.320 0.001 0.000 0.257 97 K C -0.740 176.050 176.600 0.317 0.000 1.088 97 K CA -0.259 56.092 56.287 0.107 0.000 0.980 97 K CB -0.023 32.498 32.500 0.036 0.000 1.430 97 K HN 0.370 nan 8.250 nan 0.000 0.441 98 F N 2.892 122.981 119.950 0.232 0.000 2.518 98 F HA 0.139 4.667 4.527 0.001 0.000 0.359 98 F C -1.409 174.475 175.800 0.139 0.000 1.118 98 F CA -2.035 56.062 58.000 0.162 0.000 1.287 98 F CB -0.224 38.871 39.000 0.159 0.000 1.132 98 F HN 0.274 nan 8.300 nan 0.000 0.587 99 P HA 0.185 nan 4.420 nan 0.000 0.263 99 P C 0.656 178.038 177.300 0.136 0.000 1.195 99 P CA 1.020 64.196 63.100 0.126 0.000 0.762 99 P CB 0.506 32.243 31.700 0.062 0.000 0.799 100 G N 2.812 111.671 108.800 0.099 0.000 2.267 100 G HA2 -0.254 3.706 3.960 0.001 0.000 0.257 100 G HA3 -0.254 3.706 3.960 0.001 0.000 0.257 100 G C 0.228 175.147 174.900 0.032 0.000 0.998 100 G CA -0.273 44.865 45.100 0.064 0.000 0.620 100 G HN 0.499 nan 8.290 nan 0.000 0.529 101 I N 1.336 121.931 120.570 0.042 0.000 2.472 101 I HA 0.322 4.493 4.170 0.001 0.000 0.290 101 I C 0.066 176.010 176.117 -0.289 0.000 1.016 101 I CA -0.692 60.520 61.300 -0.146 0.000 1.348 101 I CB 1.131 39.020 38.000 -0.185 0.000 1.417 101 I HN 0.077 nan 8.210 nan 0.000 0.521 102 N N 4.502 122.959 118.700 -0.403 0.000 2.443 102 N HA 0.419 5.160 4.740 0.001 0.000 0.295 102 N C -1.405 173.786 175.510 -0.532 0.000 1.076 102 N CA -0.372 52.504 53.050 -0.291 0.000 0.919 102 N CB 1.023 39.446 38.487 -0.108 0.000 1.176 102 N HN 0.356 nan 8.380 nan 0.000 0.487 103 Y N 0.631 120.961 120.300 0.049 0.000 2.584 103 Y HA 0.323 4.874 4.550 0.001 0.000 0.358 103 Y C -2.214 173.728 175.900 0.069 0.000 1.028 103 Y CA -1.906 56.226 58.100 0.052 0.000 1.148 103 Y CB 0.515 39.009 38.460 0.057 0.000 1.126 103 Y HN 0.409 nan 8.280 nan 0.000 0.658 104 P HA 0.228 nan 4.420 nan 0.000 0.272 104 P C -0.390 177.010 177.300 0.167 0.000 1.230 104 P CA 0.025 63.215 63.100 0.151 0.000 0.788 104 P CB 2.259 34.032 31.700 0.123 0.000 0.949 105 V N -1.109 118.921 119.914 0.193 0.000 3.007 105 V HA 0.510 4.631 4.120 0.001 0.000 0.311 105 V C -0.603 175.636 176.094 0.241 0.000 1.120 105 V CA -1.297 61.144 62.300 0.236 0.000 0.980 105 V CB 1.626 33.713 31.823 0.439 0.000 1.033 105 V HN 0.167 nan 8.190 nan 0.000 0.429 106 L N 2.927 124.288 121.223 0.229 0.000 2.326 106 L HA 0.694 5.035 4.340 0.001 0.000 0.278 106 L C 0.809 177.899 176.870 0.367 0.000 1.092 106 L CA 0.608 55.617 54.840 0.282 0.000 0.810 106 L CB 1.585 43.768 42.059 0.207 0.000 1.153 106 L HN 1.065 nan 8.230 nan 0.000 0.439 107 T N -0.160 114.620 114.554 0.377 0.000 3.141 107 T HA 0.345 4.696 4.350 0.001 0.000 0.377 107 T C -1.906 172.965 174.700 0.284 0.000 1.258 107 T CA -1.329 60.966 62.100 0.326 0.000 1.263 107 T CB 1.115 70.180 68.868 0.328 0.000 1.066 107 T HN 0.425 nan 8.240 nan 0.000 0.546 108 P HA -0.026 nan 4.420 nan 0.000 0.226 108 P C -0.183 177.161 177.300 0.074 0.000 1.153 108 P CA 0.715 63.889 63.100 0.124 0.000 0.777 108 P CB -0.032 31.872 31.700 0.339 0.000 0.794 109 N N -2.704 116.056 118.700 0.101 0.000 2.710 109 N HA 0.084 4.825 4.740 0.001 0.000 0.257 109 N C 0.271 175.838 175.510 0.094 0.000 1.327 109 N CA -0.854 52.228 53.050 0.053 0.000 0.861 109 N CB 0.026 38.501 38.487 -0.020 0.000 1.532 109 N HN -0.351 nan 8.380 nan 0.000 0.499 110 L N 0.567 121.828 121.223 0.063 0.000 2.064 110 L HA -0.169 4.172 4.340 0.001 0.000 0.216 110 L C 2.091 179.040 176.870 0.132 0.000 1.077 110 L CA 2.053 56.944 54.840 0.085 0.000 0.766 110 L CB -0.525 41.551 42.059 0.030 0.000 0.890 110 L HN 0.880 nan 8.230 nan 0.000 0.435 111 K N -1.323 119.121 120.400 0.072 0.000 2.026 111 K HA -0.127 4.194 4.320 0.001 0.000 0.208 111 K C 2.003 178.639 176.600 0.060 0.000 1.048 111 K CA 1.309 57.629 56.287 0.056 0.000 0.929 111 K CB -0.616 31.897 32.500 0.021 0.000 0.713 111 K HN 0.495 nan 8.250 nan 0.000 0.439 112 G N 0.662 109.506 108.800 0.073 0.000 2.440 112 G HA2 -0.297 3.664 3.960 0.001 0.000 0.218 112 G HA3 -0.297 3.664 3.960 0.001 0.000 0.218 112 G C 1.343 176.247 174.900 0.007 0.000 1.154 112 G CA 0.827 45.970 45.100 0.073 0.000 0.767 112 G HN 0.422 nan 8.290 nan 0.000 0.552 113 F N 1.384 121.305 119.950 -0.048 0.000 2.102 113 F HA -0.032 4.497 4.527 0.003 0.000 0.298 113 F C 2.494 178.207 175.800 -0.146 0.000 1.105 113 F CA 2.045 59.993 58.000 -0.086 0.000 1.239 113 F CB -0.285 38.703 39.000 -0.019 0.000 0.991 113 F HN 0.299 nan 8.300 nan 0.000 0.474 114 E N 0.318 120.547 120.200 0.048 0.000 2.086 114 E HA -0.303 4.048 4.350 0.001 0.000 0.200 114 E C 2.222 178.680 176.600 -0.237 0.000 1.012 114 E CA 1.523 57.894 56.400 -0.049 0.000 0.812 114 E CB -0.448 29.284 29.700 0.054 0.000 0.743 114 E HN 0.506 nan 8.360 nan 0.000 0.453 115 A N 0.579 123.261 122.820 -0.230 0.000 1.969 115 A HA -0.029 4.291 4.320 0.001 0.000 0.218 115 A C 2.293 179.484 177.584 -0.654 0.000 1.169 115 A CA 1.594 53.470 52.037 -0.268 0.000 0.635 115 A CB -0.565 18.397 19.000 -0.064 0.000 0.810 115 A HN 0.420 nan 8.150 nan 0.000 0.445 116 A N -0.403 121.772 122.820 -1.075 0.000 1.898 116 A HA 0.048 4.369 4.320 0.001 0.000 0.216 116 A C 2.189 179.329 177.584 -0.741 0.000 1.181 116 A CA 1.636 52.800 52.037 -1.457 0.000 0.620 116 A CB -0.869 17.419 19.000 -1.186 0.000 0.819 116 A HN 0.381 nan 8.150 nan 0.000 0.442 117 V N 0.085 119.585 119.914 -0.690 0.000 2.295 117 V HA -0.260 3.861 4.120 0.001 0.000 0.246 117 V C 3.039 178.969 176.094 -0.275 0.000 1.049 117 V CA 1.978 63.996 62.300 -0.470 0.000 1.024 117 V CB -1.417 30.112 31.823 -0.490 0.000 0.648 117 V HN 0.594 nan 8.190 nan 0.000 0.447 118 A N 0.201 122.871 122.820 -0.251 0.000 1.902 118 A HA -0.074 4.246 4.320 0.001 0.000 0.217 118 A C 2.285 179.810 177.584 -0.098 0.000 1.181 118 A CA 1.926 53.882 52.037 -0.136 0.000 0.623 118 A CB -0.740 18.200 19.000 -0.101 0.000 0.818 118 A HN 0.625 nan 8.150 nan 0.000 0.443 119 A N -1.892 120.853 122.820 -0.125 0.000 2.239 119 A HA 0.384 4.705 4.320 0.001 0.000 0.209 119 A C 1.745 179.323 177.584 -0.010 0.000 1.171 119 A CA 1.315 53.346 52.037 -0.010 0.000 0.768 119 A CB -0.967 18.109 19.000 0.126 0.000 0.790 119 A HN 1.947 nan 8.150 nan 0.000 0.478 120 G N -2.316 106.442 108.800 -0.071 0.000 2.144 120 G HA2 0.139 4.100 3.960 0.001 0.000 0.218 120 G HA3 0.139 4.100 3.960 0.001 0.000 0.218 120 G C 0.348 175.227 174.900 -0.035 0.000 0.988 120 G CA 0.127 45.201 45.100 -0.043 0.000 0.659 120 G HN 1.572 nan 8.290 nan 0.000 0.522 121 A N -0.111 122.659 122.820 -0.084 0.000 2.520 121 A HA 0.613 4.934 4.320 0.001 0.000 0.245 121 A C 1.158 178.719 177.584 -0.039 0.000 1.072 121 A CA 1.129 53.141 52.037 -0.041 0.000 0.761 121 A CB 0.261 19.191 19.000 -0.116 0.000 1.004 121 A HN 0.474 nan 8.150 nan 0.000 0.499 122 K N 0.603 121.019 120.400 0.027 0.000 2.353 122 K HA 0.169 4.490 4.320 0.001 0.000 0.195 122 K C 0.172 176.791 176.600 0.032 0.000 1.031 122 K CA 0.428 56.730 56.287 0.024 0.000 1.079 122 K CB 0.663 33.190 32.500 0.045 0.000 0.857 122 K HN 0.810 nan 8.250 nan 0.000 0.535 123 E N 1.173 121.409 120.200 0.059 0.000 2.321 123 E HA 0.194 4.545 4.350 0.001 0.000 0.281 123 E C -1.432 175.243 176.600 0.125 0.000 0.910 123 E CA -0.699 55.753 56.400 0.087 0.000 0.770 123 E CB 1.979 31.730 29.700 0.085 0.000 1.225 123 E HN -0.043 nan 8.360 nan 0.000 0.417 124 V N 0.047 120.061 119.914 0.167 0.000 3.166 124 V HA 0.827 4.948 4.120 0.001 0.000 0.317 124 V C -0.732 175.474 176.094 0.187 0.000 1.136 124 V CA -0.688 61.731 62.300 0.197 0.000 1.035 124 V CB 1.874 33.869 31.823 0.287 0.000 1.110 124 V HN 0.391 nan 8.190 nan 0.000 0.450 125 V N 2.671 122.700 119.914 0.192 0.000 2.569 125 V HA 0.512 4.632 4.120 0.001 0.000 0.301 125 V C -0.277 175.930 176.094 0.187 0.000 1.044 125 V CA -0.298 62.093 62.300 0.151 0.000 0.874 125 V CB 1.346 33.252 31.823 0.138 0.000 1.002 125 V HN 0.946 nan 8.190 nan 0.000 0.424 126 I N 2.067 122.638 120.570 0.000 0.000 2.498 126 I HA 0.842 5.013 4.170 0.001 0.000 0.301 126 I C -0.862 175.170 176.117 -0.142 0.000 0.984 126 I CA -0.520 60.682 61.300 -0.162 0.000 1.204 126 I CB 1.686 39.356 38.000 -0.551 0.000 1.362 126 I HN 0.553 nan 8.210 nan 0.000 0.471 127 F N 2.355 122.278 119.950 -0.046 0.000 2.539 127 F HA 0.938 5.467 4.527 0.004 0.000 0.318 127 F C 0.058 176.136 175.800 0.462 0.000 1.135 127 F CA -0.748 57.362 58.000 0.184 0.000 0.915 127 F CB 0.953 40.120 39.000 0.279 0.000 1.176 127 F HN 0.698 nan 8.300 nan 0.000 0.440 128 G N 0.778 109.964 108.800 0.643 0.000 3.119 128 G HA2 0.902 4.863 3.960 0.001 0.000 0.206 128 G HA3 0.902 4.863 3.960 0.001 0.000 0.206 128 G C -1.680 173.513 174.900 0.488 0.000 1.313 128 G CA -0.738 44.754 45.100 0.653 0.000 1.010 128 G HN 1.272 nan 8.290 nan 0.000 0.578 129 A N -2.640 120.366 122.820 0.309 0.000 2.605 129 A HA 0.695 5.016 4.320 0.001 0.000 0.294 129 A C 0.102 177.746 177.584 0.100 0.000 1.062 129 A CA 0.385 52.531 52.037 0.181 0.000 0.682 129 A CB 0.926 20.088 19.000 0.271 0.000 1.278 129 A HN 1.926 nan 8.150 nan 0.000 0.410 130 A N 0.307 123.144 122.820 0.029 0.000 2.302 130 A HA 0.550 4.871 4.320 0.001 0.000 0.219 130 A C 0.809 178.412 177.584 0.031 0.000 1.243 130 A CA 1.014 53.067 52.037 0.028 0.000 0.856 130 A CB -0.387 18.609 19.000 -0.007 0.000 0.893 130 A HN 1.438 nan 8.150 nan 0.000 0.491 131 S N -0.478 115.260 115.700 0.063 0.000 2.561 131 S HA 0.367 4.838 4.470 0.001 0.000 0.303 131 S C 0.638 175.335 174.600 0.161 0.000 1.110 131 S CA -0.588 57.674 58.200 0.104 0.000 1.034 131 S CB 0.781 64.049 63.200 0.113 0.000 1.010 131 S HN 0.337 nan 8.310 nan 0.000 0.482 132 E N 3.690 123.958 120.200 0.114 0.000 2.051 132 E HA -0.100 4.251 4.350 0.001 0.000 0.192 132 E C 1.819 178.487 176.600 0.112 0.000 0.991 132 E CA 1.040 57.496 56.400 0.093 0.000 0.799 132 E CB -0.143 29.591 29.700 0.058 0.000 0.748 132 E HN 0.570 nan 8.360 nan 0.000 0.449 133 L N 0.192 121.493 121.223 0.130 0.000 1.989 133 L HA -0.177 4.164 4.340 0.001 0.000 0.211 133 L C 2.460 179.440 176.870 0.184 0.000 1.071 133 L CA 1.495 56.400 54.840 0.108 0.000 0.749 133 L CB -1.369 40.770 42.059 0.133 0.000 0.890 133 L HN 0.128 nan 8.230 nan 0.000 0.431 134 F N 0.841 120.920 119.950 0.214 0.000 2.202 134 F HA -0.247 4.279 4.527 -0.001 0.000 0.301 134 F C 2.399 178.305 175.800 0.178 0.000 1.082 134 F CA 1.783 59.951 58.000 0.281 0.000 1.313 134 F CB -0.100 39.020 39.000 0.200 0.000 1.024 134 F HN 0.065 nan 8.300 nan 0.000 0.495 135 T N -0.212 114.499 114.554 0.260 0.000 2.896 135 T HA -0.122 4.229 4.350 0.001 0.000 0.263 135 T C 1.827 176.545 174.700 0.029 0.000 1.050 135 T CA 1.223 63.409 62.100 0.144 0.000 1.140 135 T CB -0.128 68.806 68.868 0.110 0.000 0.877 135 T HN 0.208 nan 8.240 nan 0.000 0.457 136 K N 0.630 121.037 120.400 0.012 0.000 2.283 136 K HA 0.006 4.327 4.320 0.001 0.000 0.202 136 K C 2.127 178.683 176.600 -0.073 0.000 1.048 136 K CA 0.883 57.153 56.287 -0.029 0.000 0.948 136 K CB 0.070 32.548 32.500 -0.036 0.000 0.742 136 K HN 0.074 nan 8.250 nan 0.000 0.458 137 K N 0.258 120.585 120.400 -0.122 0.000 2.202 137 K HA 0.046 4.367 4.320 0.001 0.000 0.201 137 K C 1.453 177.940 176.600 -0.190 0.000 1.051 137 K CA 0.788 56.971 56.287 -0.174 0.000 0.977 137 K CB 0.067 32.434 32.500 -0.221 0.000 0.792 137 K HN 0.093 nan 8.250 nan 0.000 0.469 138 N N 0.210 118.770 118.700 -0.232 0.000 2.416 138 N HA 0.016 4.757 4.740 0.001 0.000 0.177 138 N C 0.599 176.066 175.510 -0.072 0.000 1.036 138 N CA 0.930 53.847 53.050 -0.222 0.000 0.901 138 N CB 0.511 38.846 38.487 -0.252 0.000 0.976 138 N HN 0.177 nan 8.380 nan 0.000 0.444 139 I N -4.723 115.861 120.570 0.024 0.000 4.014 139 I HA 0.318 4.488 4.170 0.001 0.000 0.339 139 I C -0.386 175.794 176.117 0.105 0.000 1.357 139 I CA -0.386 61.011 61.300 0.161 0.000 1.070 139 I CB 0.142 38.234 38.000 0.154 0.000 1.809 139 I HN -0.192 nan 8.210 nan 0.000 0.664 140 N N 0.857 119.584 118.700 0.046 0.000 2.908 140 N HA -0.231 4.510 4.740 0.001 0.000 0.227 140 N C 0.834 176.348 175.510 0.007 0.000 0.834 140 N CA 2.008 55.073 53.050 0.025 0.000 1.118 140 N CB -1.479 37.041 38.487 0.055 0.000 1.008 140 N HN 0.872 nan 8.380 nan 0.000 0.623 141 C N -2.034 117.266 119.300 0.000 0.000 2.574 141 C HA 0.782 5.243 4.460 0.001 0.000 0.335 141 C C 1.624 176.594 174.990 -0.033 0.000 1.493 141 C CA -0.649 58.352 59.018 -0.028 0.000 2.217 141 C CB 1.051 28.754 27.740 -0.062 0.000 2.056 141 C HN 0.417 nan 8.230 nan 0.000 0.607 142 S N -1.233 114.441 115.700 -0.044 0.000 2.671 142 S HA 0.455 4.926 4.470 0.001 0.000 0.272 142 S C 0.932 175.487 174.600 -0.075 0.000 1.174 142 S CA -0.676 57.504 58.200 -0.034 0.000 1.004 142 S CB 0.267 63.457 63.200 -0.017 0.000 1.077 142 S HN 0.689 nan 8.310 nan 0.000 0.553 143 I N 0.649 121.185 120.570 -0.056 0.000 2.333 143 I HA -0.007 4.164 4.170 0.001 0.000 0.246 143 I C 2.431 178.452 176.117 -0.161 0.000 1.106 143 I CA 0.967 62.184 61.300 -0.139 0.000 1.411 143 I CB -0.352 37.632 38.000 -0.027 0.000 1.082 143 I HN 0.677 nan 8.210 nan 0.000 0.420 144 E N 1.379 121.610 120.200 0.051 0.000 2.150 144 E HA -0.214 4.136 4.350 0.001 0.000 0.193 144 E C 1.927 178.576 176.600 0.082 0.000 0.985 144 E CA 1.346 57.863 56.400 0.196 0.000 0.814 144 E CB 0.057 29.832 29.700 0.125 0.000 0.752 144 E HN 0.413 nan 8.360 nan 0.000 0.466 145 E N -0.272 119.908 120.200 -0.033 0.000 2.047 145 E HA -0.160 4.190 4.350 0.001 0.000 0.191 145 E C 2.090 178.573 176.600 -0.195 0.000 0.987 145 E CA 1.348 57.702 56.400 -0.078 0.000 0.799 145 E CB -0.211 29.445 29.700 -0.074 0.000 0.752 145 E HN 0.349 nan 8.360 nan 0.000 0.449 146 S N 0.561 116.055 115.700 -0.344 0.000 2.440 146 S HA -0.149 4.321 4.470 0.001 0.000 0.238 146 S C 1.761 175.834 174.600 -0.879 0.000 1.010 146 S CA 0.836 58.629 58.200 -0.678 0.000 0.972 146 S CB -0.595 62.203 63.200 -0.669 0.000 0.774 146 S HN 0.220 nan 8.310 nan 0.000 0.501 147 F N 1.775 121.572 119.950 -0.255 0.000 2.456 147 F HA 0.085 4.609 4.527 -0.005 0.000 0.298 147 F C 2.894 178.667 175.800 -0.046 0.000 1.104 147 F CA 0.484 58.458 58.000 -0.043 0.000 1.435 147 F CB -0.165 38.834 39.000 -0.001 0.000 1.078 147 F HN 0.247 nan 8.300 nan 0.000 0.546 148 Q N 0.101 119.931 119.800 0.050 0.000 2.049 148 Q HA -0.188 4.153 4.340 0.001 0.000 0.198 148 Q C 2.263 178.251 176.000 -0.021 0.000 0.971 148 Q CA 1.128 56.944 55.803 0.022 0.000 0.833 148 Q CB -0.268 28.462 28.738 -0.014 0.000 0.896 148 Q HN 0.336 nan 8.270 nan 0.000 0.434 149 R N 0.531 120.942 120.500 -0.148 0.000 2.080 149 R HA -0.158 4.183 4.340 0.001 0.000 0.236 149 R C 2.056 178.343 176.300 -0.021 0.000 1.137 149 R CA 1.579 57.577 56.100 -0.170 0.000 0.943 149 R CB -0.286 29.797 30.300 -0.361 0.000 0.846 149 R HN 0.241 nan 8.270 nan 0.000 0.431 150 F N 0.487 120.488 119.950 0.086 0.000 2.216 150 F HA -0.224 4.307 4.527 0.007 0.000 0.300 150 F C 2.457 178.312 175.800 0.092 0.000 1.085 150 F CA 0.528 58.608 58.000 0.133 0.000 1.326 150 F CB -0.228 38.974 39.000 0.336 0.000 1.027 150 F HN 0.231 nan 8.300 nan 0.000 0.497 151 D N 0.812 121.369 120.400 0.262 0.000 2.144 151 D HA -0.159 4.482 4.640 0.001 0.000 0.199 151 D C 2.238 178.570 176.300 0.052 0.000 0.984 151 D CA 1.251 55.335 54.000 0.139 0.000 0.834 151 D CB -0.060 40.800 40.800 0.099 0.000 0.955 151 D HN 0.227 nan 8.370 nan 0.000 0.465 152 A N 0.559 123.397 122.820 0.031 0.000 1.933 152 A HA -0.109 4.212 4.320 0.001 0.000 0.218 152 A C 2.519 180.042 177.584 -0.102 0.000 1.175 152 A CA 0.930 52.952 52.037 -0.026 0.000 0.628 152 A CB -0.576 18.410 19.000 -0.022 0.000 0.814 152 A HN 0.317 nan 8.150 nan 0.000 0.444 153 I N -0.681 119.826 120.570 -0.105 0.000 2.193 153 I HA -0.221 3.950 4.170 0.001 0.000 0.240 153 I C 2.385 178.271 176.117 -0.385 0.000 1.084 153 I CA 1.041 62.142 61.300 -0.330 0.000 1.365 153 I CB -0.419 37.481 38.000 -0.166 0.000 1.064 153 I HN 0.257 nan 8.210 nan 0.000 0.410 154 L N 0.551 121.691 121.223 -0.137 0.000 2.081 154 L HA -0.263 4.077 4.340 0.001 0.000 0.212 154 L C 2.579 179.387 176.870 -0.103 0.000 1.080 154 L CA 1.386 56.174 54.840 -0.087 0.000 0.754 154 L CB -0.468 41.603 42.059 0.019 0.000 0.893 154 L HN 0.155 nan 8.230 nan 0.000 0.433 155 K N -0.015 120.329 120.400 -0.093 0.000 1.991 155 K HA -0.154 4.166 4.320 0.001 0.000 0.212 155 K C 2.105 178.650 176.600 -0.091 0.000 1.049 155 K CA 1.743 57.988 56.287 -0.069 0.000 0.932 155 K CB -0.602 31.869 32.500 -0.049 0.000 0.717 155 K HN 0.266 nan 8.250 nan 0.000 0.441 156 A N 0.430 123.151 122.820 -0.164 0.000 1.902 156 A HA -0.122 4.199 4.320 0.001 0.000 0.217 156 A C 2.331 179.866 177.584 -0.082 0.000 1.181 156 A CA 2.225 54.186 52.037 -0.128 0.000 0.623 156 A CB -1.122 17.765 19.000 -0.188 0.000 0.818 156 A HN 0.391 nan 8.150 nan 0.000 0.443 157 A N -0.676 121.963 122.820 -0.301 0.000 1.917 157 A HA -0.276 4.045 4.320 0.001 0.000 0.219 157 A C 2.134 179.762 177.584 0.074 0.000 1.182 157 A CA 1.840 53.877 52.037 -0.001 0.000 0.633 157 A CB -0.639 18.301 19.000 -0.099 0.000 0.819 157 A HN 0.677 nan 8.150 nan 0.000 0.448 158 Q N -0.608 119.194 119.800 0.003 0.000 2.119 158 Q HA -0.099 4.242 4.340 0.001 0.000 0.201 158 Q C 2.453 178.469 176.000 0.027 0.000 0.972 158 Q CA 1.580 57.393 55.803 0.015 0.000 0.847 158 Q CB -0.167 28.568 28.738 -0.004 0.000 0.903 158 Q HN 0.667 nan 8.270 nan 0.000 0.433 159 S N 0.776 116.493 115.700 0.028 0.000 2.355 159 S HA -0.081 4.389 4.470 0.001 0.000 0.222 159 S C 1.939 176.572 174.600 0.055 0.000 1.031 159 S CA 0.987 59.208 58.200 0.035 0.000 0.993 159 S CB -0.124 63.095 63.200 0.032 0.000 0.859 159 S HN 0.469 nan 8.310 nan 0.000 0.453 160 A N 1.125 124.005 122.820 0.099 0.000 2.239 160 A HA 0.097 4.418 4.320 0.001 0.000 0.209 160 A C 0.811 178.444 177.584 0.081 0.000 1.171 160 A CA 0.486 52.590 52.037 0.111 0.000 0.768 160 A CB -0.830 18.293 19.000 0.206 0.000 0.790 160 A HN 0.713 nan 8.150 nan 0.000 0.478 161 N N -0.962 117.780 118.700 0.070 0.000 2.746 161 N HA -0.142 4.599 4.740 0.001 0.000 0.250 161 N C -1.000 174.540 175.510 0.051 0.000 1.055 161 N CA 0.251 53.327 53.050 0.044 0.000 0.699 161 N CB -0.904 37.598 38.487 0.024 0.000 0.919 161 N HN 0.472 nan 8.380 nan 0.000 0.548 162 I N 1.803 122.430 120.570 0.095 0.000 2.418 162 I HA 0.178 4.349 4.170 0.001 0.000 0.287 162 I C 0.597 176.772 176.117 0.095 0.000 1.008 162 I CA -0.772 60.594 61.300 0.110 0.000 1.104 162 I CB 1.743 39.876 38.000 0.222 0.000 1.264 162 I HN 0.214 nan 8.210 nan 0.000 0.438 163 S N 5.712 121.429 115.700 0.028 0.000 2.572 163 S HA 0.530 5.001 4.470 0.001 0.000 0.279 163 S C -0.303 174.366 174.600 0.115 0.000 1.341 163 S CA -0.647 57.548 58.200 -0.009 0.000 1.043 163 S CB 1.447 64.504 63.200 -0.239 0.000 0.887 163 S HN 0.340 nan 8.310 nan 0.000 0.516 164 V N 2.674 122.708 119.914 0.199 0.000 2.680 164 V HA 0.609 4.730 4.120 0.001 0.000 0.309 164 V C 0.094 176.358 176.094 0.284 0.000 1.052 164 V CA -0.909 61.517 62.300 0.209 0.000 0.908 164 V CB 1.773 33.659 31.823 0.105 0.000 1.001 164 V HN 0.987 nan 8.190 nan 0.000 0.431 165 R N 1.716 122.312 120.500 0.160 0.000 2.562 165 R HA 0.721 5.061 4.340 0.001 0.000 0.298 165 R C 0.036 176.253 176.300 -0.138 0.000 0.961 165 R CA -0.256 55.843 56.100 -0.002 0.000 0.881 165 R CB 1.847 32.175 30.300 0.046 0.000 1.159 165 R HN 0.941 nan 8.270 nan 0.000 0.450 166 G N 1.526 110.162 108.800 -0.274 0.000 2.488 166 G HA2 0.376 4.337 3.960 0.001 0.000 0.318 166 G HA3 0.376 4.337 3.960 0.001 0.000 0.318 166 G C -1.937 172.832 174.900 -0.218 0.000 1.188 166 G CA -0.293 44.464 45.100 -0.571 0.000 0.944 166 G HN 0.567 nan 8.290 nan 0.000 0.495 167 Y N -0.244 119.853 120.300 -0.338 0.000 2.441 167 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 167 Y C -1.197 174.784 175.900 0.136 0.000 1.061 167 Y CA -0.855 57.230 58.100 -0.025 0.000 1.032 167 Y CB 2.116 40.624 38.460 0.080 0.000 1.266 167 Y HN 0.436 nan 8.280 nan 0.000 0.441 168 V N 5.531 125.249 119.914 -0.326 0.000 2.350 168 V HA 0.416 4.537 4.120 0.001 0.000 0.285 168 V C -0.173 175.695 176.094 -0.377 0.000 1.014 168 V CA -0.607 61.633 62.300 -0.100 0.000 0.831 168 V CB 1.261 33.097 31.823 0.023 0.000 1.000 168 V HN 0.880 nan 8.190 nan 0.000 0.433 169 S N 2.070 117.678 115.700 -0.154 0.000 2.617 169 S HA 0.264 4.735 4.470 0.001 0.000 0.269 169 S C 0.765 175.144 174.600 -0.367 0.000 1.292 169 S CA -0.252 57.794 58.200 -0.257 0.000 1.010 169 S CB 0.726 63.821 63.200 -0.175 0.000 0.944 169 S HN 1.031 nan 8.310 nan 0.000 0.536 170 C N 0.589 119.623 119.300 -0.443 0.000 4.356 170 C HA -0.203 4.258 4.460 0.001 0.000 0.296 170 C C 1.814 176.668 174.990 -0.227 0.000 1.424 170 C CA 0.085 58.882 59.018 -0.368 0.000 2.000 170 C CB -2.877 24.600 27.740 -0.438 0.000 1.262 170 C HN 0.970 nan 8.230 nan 0.000 0.789 171 A N -0.836 121.856 122.820 -0.212 0.000 2.121 171 A HA 0.152 4.473 4.320 0.001 0.000 0.218 171 A C 1.528 179.039 177.584 -0.123 0.000 1.154 171 A CA 1.649 53.596 52.037 -0.150 0.000 0.679 171 A CB -0.120 18.785 19.000 -0.157 0.000 0.795 171 A HN 0.791 nan 8.150 nan 0.000 0.458 172 L N -1.276 119.867 121.223 -0.134 0.000 3.168 172 L HA 0.451 4.792 4.340 0.001 0.000 0.277 172 L C 0.580 177.383 176.870 -0.110 0.000 1.245 172 L CA 0.207 54.983 54.840 -0.107 0.000 1.035 172 L CB 0.164 42.165 42.059 -0.097 0.000 1.399 172 L HN 0.466 nan 8.230 nan 0.000 0.580 173 G N -0.249 108.475 108.800 -0.126 0.000 2.348 173 G HA2 0.008 3.969 3.960 0.001 0.000 0.606 173 G HA3 0.008 3.969 3.960 0.001 0.000 0.606 173 G C -1.710 173.089 174.900 -0.168 0.000 1.466 173 G CA -0.606 44.418 45.100 -0.126 0.000 0.950 173 G HN -0.023 nan 8.290 nan 0.000 0.657 174 C N 3.653 122.858 119.300 -0.158 0.000 2.507 174 C HA 0.893 5.354 4.460 0.001 0.000 0.319 174 C C -0.819 174.026 174.990 -0.242 0.000 1.208 174 C CA -1.530 57.362 59.018 -0.209 0.000 1.619 174 C CB 1.680 29.352 27.740 -0.112 0.000 2.230 174 C HN 0.684 nan 8.230 nan 0.000 0.492 175 P HA -0.058 nan 4.420 nan 0.000 0.223 175 P C 0.601 177.637 177.300 -0.440 0.000 1.151 175 P CA 1.585 64.343 63.100 -0.570 0.000 0.787 175 P CB 0.171 31.171 31.700 -1.166 0.000 0.788 176 Y N 0.598 120.858 120.300 -0.067 0.000 2.265 176 Y HA 0.127 4.679 4.550 0.003 0.000 0.290 176 Y C 2.697 178.591 175.900 -0.009 0.000 1.137 176 Y CA 0.186 58.276 58.100 -0.017 0.000 1.147 176 Y CB -0.452 38.022 38.460 0.024 0.000 1.104 176 Y HN -0.145 nan 8.280 nan 0.000 0.514 177 E N 0.364 120.655 120.200 0.152 0.000 2.285 177 E HA 0.118 4.469 4.350 0.001 0.000 0.194 177 E C 1.259 177.872 176.600 0.022 0.000 0.997 177 E CA 0.566 57.013 56.400 0.079 0.000 0.845 177 E CB -0.001 29.741 29.700 0.070 0.000 0.782 177 E HN 0.558 nan 8.360 nan 0.000 0.491 178 G N 1.936 110.726 108.800 -0.016 0.000 2.520 178 G HA2 -0.322 3.639 3.960 0.001 0.000 0.248 178 G HA3 -0.322 3.639 3.960 0.001 0.000 0.248 178 G C -0.452 174.418 174.900 -0.050 0.000 1.161 178 G CA -0.253 44.822 45.100 -0.040 0.000 0.946 178 G HN 0.156 nan 8.290 nan 0.000 0.565 179 K N 0.735 121.110 120.400 -0.043 0.000 2.491 179 K HA 0.241 4.561 4.320 0.001 0.000 0.279 179 K C 0.202 176.779 176.600 -0.039 0.000 1.026 179 K CA 0.293 56.553 56.287 -0.045 0.000 1.070 179 K CB 0.167 32.645 32.500 -0.037 0.000 0.887 179 K HN 0.319 nan 8.250 nan 0.000 0.481 180 I N 1.811 122.351 120.570 -0.049 0.000 2.493 180 I HA 0.083 4.253 4.170 0.001 0.000 0.298 180 I C 0.521 176.616 176.117 -0.037 0.000 0.998 180 I CA -0.355 60.919 61.300 -0.043 0.000 1.137 180 I CB 1.637 39.599 38.000 -0.062 0.000 1.310 180 I HN 0.513 nan 8.210 nan 0.000 0.445 181 S N 6.626 122.311 115.700 -0.025 0.000 2.523 181 S HA 0.330 4.801 4.470 0.001 0.000 0.275 181 S C -1.646 172.940 174.600 -0.023 0.000 1.281 181 S CA -1.075 57.112 58.200 -0.022 0.000 1.050 181 S CB 1.141 64.334 63.200 -0.013 0.000 0.937 181 S HN 0.348 nan 8.310 nan 0.000 0.492 182 P HA -0.057 nan 4.420 nan 0.000 0.218 182 P C 1.292 178.580 177.300 -0.020 0.000 1.148 182 P CA 1.468 64.552 63.100 -0.026 0.000 0.822 182 P CB 0.020 31.704 31.700 -0.026 0.000 0.784 183 A N -0.421 122.390 122.820 -0.015 0.000 1.902 183 A HA -0.226 4.095 4.320 0.001 0.000 0.217 183 A C 2.262 179.843 177.584 -0.006 0.000 1.181 183 A CA 2.020 54.050 52.037 -0.011 0.000 0.623 183 A CB -1.035 17.960 19.000 -0.009 0.000 0.818 183 A HN 0.037 nan 8.150 nan 0.000 0.443 184 K N -0.095 120.304 120.400 -0.002 0.000 2.025 184 K HA -0.050 4.271 4.320 0.001 0.000 0.207 184 K C 1.715 178.322 176.600 0.012 0.000 1.049 184 K CA 1.776 58.069 56.287 0.009 0.000 0.933 184 K CB -0.765 31.741 32.500 0.010 0.000 0.714 184 K HN 0.178 nan 8.250 nan 0.000 0.438 185 V N 1.022 120.935 119.914 -0.002 0.000 2.332 185 V HA -0.261 3.859 4.120 0.001 0.000 0.248 185 V C 2.334 178.432 176.094 0.006 0.000 1.055 185 V CA 2.058 64.356 62.300 -0.002 0.000 1.038 185 V CB -0.958 30.849 31.823 -0.027 0.000 0.651 185 V HN 0.472 nan 8.190 nan 0.000 0.450 186 A N -0.725 122.092 122.820 -0.005 0.000 1.969 186 A HA -0.230 4.091 4.320 0.001 0.000 0.218 186 A C 2.292 179.875 177.584 -0.003 0.000 1.169 186 A CA 1.767 53.799 52.037 -0.008 0.000 0.635 186 A CB -0.405 18.584 19.000 -0.017 0.000 0.810 186 A HN 0.626 nan 8.150 nan 0.000 0.445 187 E N -0.182 120.017 120.200 -0.001 0.000 2.047 187 E HA -0.118 4.233 4.350 0.001 0.000 0.191 187 E C 1.874 178.460 176.600 -0.023 0.000 0.987 187 E CA 1.410 57.803 56.400 -0.012 0.000 0.799 187 E CB -0.068 29.630 29.700 -0.003 0.000 0.752 187 E HN 0.323 nan 8.360 nan 0.000 0.449 188 V N 0.747 120.677 119.914 0.026 0.000 2.358 188 V HA -0.230 3.891 4.120 0.001 0.000 0.246 188 V C 2.376 178.486 176.094 0.026 0.000 1.047 188 V CA 2.126 64.459 62.300 0.056 0.000 1.035 188 V CB -0.724 31.182 31.823 0.137 0.000 0.658 188 V HN 0.360 nan 8.190 nan 0.000 0.452 189 T N -0.330 114.284 114.554 0.099 0.000 2.759 189 T HA -0.236 4.114 4.350 0.001 0.000 0.269 189 T C 2.004 176.793 174.700 0.147 0.000 1.042 189 T CA 1.845 64.047 62.100 0.170 0.000 1.140 189 T CB -0.225 68.692 68.868 0.082 0.000 0.864 189 T HN 0.305 nan 8.240 nan 0.000 0.455 190 K N 1.652 122.086 120.400 0.057 0.000 2.026 190 K HA -0.054 4.267 4.320 0.001 0.000 0.208 190 K C 2.162 178.787 176.600 0.042 0.000 1.048 190 K CA 1.493 57.815 56.287 0.059 0.000 0.929 190 K CB -0.339 32.164 32.500 0.005 0.000 0.713 190 K HN 0.078 nan 8.250 nan 0.000 0.439 191 K N 0.048 120.378 120.400 -0.116 0.000 2.009 191 K HA -0.076 4.245 4.320 0.001 0.000 0.210 191 K C 1.967 178.501 176.600 -0.111 0.000 1.049 191 K CA 1.984 58.084 56.287 -0.311 0.000 0.929 191 K CB -0.781 31.186 32.500 -0.889 0.000 0.714 191 K HN 0.249 nan 8.250 nan 0.000 0.440 192 F N -0.874 119.084 119.950 0.013 0.000 2.091 192 F HA -0.276 4.255 4.527 0.005 0.000 0.299 192 F C 2.286 178.134 175.800 0.080 0.000 1.103 192 F CA 1.350 59.401 58.000 0.085 0.000 1.228 192 F CB -0.379 38.691 39.000 0.117 0.000 0.984 192 F HN 0.174 nan 8.300 nan 0.000 0.477 193 Y N 0.914 121.326 120.300 0.188 0.000 2.200 193 Y HA -0.289 4.261 4.550 0.000 0.000 0.290 193 Y C 2.711 178.651 175.900 0.066 0.000 1.137 193 Y CA 1.590 59.748 58.100 0.096 0.000 1.163 193 Y CB -0.387 38.108 38.460 0.058 0.000 0.988 193 Y HN 0.054 nan 8.280 nan 0.000 0.518 194 S N -0.291 115.428 115.700 0.031 0.000 2.428 194 S HA -0.183 4.288 4.470 0.001 0.000 0.230 194 S C 1.761 176.316 174.600 -0.076 0.000 1.014 194 S CA 1.273 59.431 58.200 -0.070 0.000 0.957 194 S CB -0.583 62.616 63.200 -0.002 0.000 0.784 194 S HN 0.566 nan 8.310 nan 0.000 0.499 195 M N 0.761 120.351 119.600 -0.016 0.000 2.562 195 M HA 0.209 4.690 4.480 0.001 0.000 0.257 195 M C 1.793 178.093 176.300 -0.000 0.000 1.099 195 M CA 0.939 56.247 55.300 0.014 0.000 1.099 195 M CB 0.033 32.690 32.600 0.094 0.000 1.427 195 M HN 0.703 nan 8.290 nan 0.000 0.489 196 G N -0.854 107.917 108.800 -0.049 0.000 2.624 196 G HA2 -0.158 3.803 3.960 0.001 0.000 0.190 196 G HA3 -0.158 3.803 3.960 0.001 0.000 0.190 196 G C 0.069 174.961 174.900 -0.012 0.000 1.008 196 G CA -0.670 44.398 45.100 -0.054 0.000 0.731 196 G HN 0.371 nan 8.290 nan 0.000 0.478 197 C N 2.151 121.471 119.300 0.033 0.000 2.538 197 C HA 0.321 4.782 4.460 0.001 0.000 0.408 197 C C 1.871 176.930 174.990 0.116 0.000 1.421 197 C CA 1.024 60.087 59.018 0.074 0.000 1.642 197 C CB -1.095 26.665 27.740 0.034 0.000 2.553 197 C HN 0.621 nan 8.230 nan 0.000 0.604 198 Y N 0.531 120.858 120.300 0.045 0.000 2.490 198 Y HA 0.298 4.849 4.550 0.001 0.000 0.285 198 Y C 0.645 176.640 175.900 0.159 0.000 1.117 198 Y CA 0.426 58.580 58.100 0.089 0.000 1.262 198 Y CB -0.069 38.423 38.460 0.053 0.000 1.043 198 Y HN 0.740 nan 8.280 nan 0.000 0.553 199 E N 0.514 120.321 120.200 -0.655 0.000 2.321 199 E HA 0.528 4.879 4.350 0.001 0.000 0.278 199 E C -2.124 174.294 176.600 -0.304 0.000 0.902 199 E CA -0.900 55.164 56.400 -0.559 0.000 0.758 199 E CB 1.646 30.753 29.700 -0.989 0.000 1.213 199 E HN 0.159 nan 8.360 nan 0.000 0.426 200 I N 2.550 123.033 120.570 -0.145 0.000 2.436 200 I HA 0.254 4.425 4.170 0.001 0.000 0.289 200 I C -0.286 175.789 176.117 -0.070 0.000 1.010 200 I CA -0.419 60.829 61.300 -0.086 0.000 1.098 200 I CB 2.014 40.026 38.000 0.020 0.000 1.266 200 I HN 0.343 nan 8.210 nan 0.000 0.434 201 S N 6.728 122.399 115.700 -0.048 0.000 2.438 201 S HA 0.637 5.108 4.470 0.001 0.000 0.293 201 S C -0.511 173.996 174.600 -0.155 0.000 1.141 201 S CA -0.588 57.596 58.200 -0.026 0.000 1.080 201 S CB 0.201 63.475 63.200 0.124 0.000 0.978 201 S HN 0.460 nan 8.310 nan 0.000 0.479 202 L N 5.054 126.194 121.223 -0.138 0.000 2.260 202 L HA 0.553 4.893 4.340 0.001 0.000 0.289 202 L C 0.892 177.619 176.870 -0.240 0.000 1.057 202 L CA -0.642 54.078 54.840 -0.200 0.000 0.811 202 L CB 0.953 42.944 42.059 -0.114 0.000 1.184 202 L HN 0.731 nan 8.230 nan 0.000 0.429 203 G N 0.893 109.434 108.800 -0.432 0.000 2.415 203 G HA2 0.307 4.268 3.960 0.001 0.000 0.327 203 G HA3 0.307 4.268 3.960 0.001 0.000 0.327 203 G C -0.938 173.755 174.900 -0.346 0.000 1.182 203 G CA -0.277 44.588 45.100 -0.391 0.000 0.924 203 G HN 0.565 nan 8.290 nan 0.000 0.470 204 D N 2.033 122.234 120.400 -0.332 0.000 2.639 204 D HA 0.141 4.782 4.640 0.001 0.000 0.233 204 D C 1.969 178.085 176.300 -0.305 0.000 1.161 204 D CA -0.189 53.664 54.000 -0.245 0.000 1.003 204 D CB 0.156 40.869 40.800 -0.146 0.000 1.034 204 D HN 0.277 nan 8.370 nan 0.000 0.514 205 T N 0.460 114.842 114.554 -0.286 0.000 2.685 205 T HA -0.248 4.102 4.350 0.001 0.000 0.268 205 T C 1.899 176.758 174.700 0.266 0.000 1.034 205 T CA 1.418 63.453 62.100 -0.109 0.000 1.149 205 T CB -0.460 68.399 68.868 -0.015 0.000 0.860 205 T HN 0.592 nan 8.240 nan 0.000 0.449 206 I N -1.241 119.405 120.570 0.126 0.000 3.812 206 I HA 0.531 4.702 4.170 0.001 0.000 0.320 206 I C 1.554 177.823 176.117 0.254 0.000 1.276 206 I CA -0.026 61.400 61.300 0.210 0.000 1.164 206 I CB -1.040 37.013 38.000 0.088 0.000 1.009 206 I HN 0.338 nan 8.210 nan 0.000 0.431 207 G N 2.691 111.612 108.800 0.202 0.000 2.341 207 G HA2 -0.282 3.679 3.960 0.001 0.000 0.292 207 G HA3 -0.282 3.679 3.960 0.001 0.000 0.292 207 G C 0.763 175.816 174.900 0.255 0.000 1.021 207 G CA 0.716 45.950 45.100 0.224 0.000 0.905 207 G HN 0.745 nan 8.290 nan 0.000 0.508 208 V N -2.443 117.513 119.914 0.070 0.000 3.650 208 V HA 0.579 4.700 4.120 0.001 0.000 0.271 208 V C 1.551 177.564 176.094 -0.135 0.000 1.281 208 V CA 0.864 63.072 62.300 -0.153 0.000 1.120 208 V CB -0.162 31.525 31.823 -0.227 0.000 0.856 208 V HN 1.065 nan 8.190 nan 0.000 0.443 209 G N 1.676 110.437 108.800 -0.066 0.000 2.491 209 G HA2 0.451 4.412 3.960 0.001 0.000 0.242 209 G HA3 0.451 4.412 3.960 0.001 0.000 0.242 209 G C 0.111 174.983 174.900 -0.047 0.000 1.266 209 G CA 0.751 45.812 45.100 -0.064 0.000 0.844 209 G HN 0.764 nan 8.290 nan 0.000 0.571 210 T N -0.171 114.354 114.554 -0.049 0.000 2.910 210 T HA 0.579 4.930 4.350 0.001 0.000 0.287 210 T C -1.911 172.773 174.700 -0.026 0.000 1.050 210 T CA -1.619 60.461 62.100 -0.033 0.000 1.011 210 T CB 2.268 71.111 68.868 -0.041 0.000 1.195 210 T HN 0.144 nan 8.240 nan 0.000 0.540 211 P HA -0.052 nan 4.420 nan 0.000 0.216 211 P C 1.807 179.095 177.300 -0.020 0.000 1.157 211 P CA 1.661 64.752 63.100 -0.015 0.000 0.880 211 P CB -0.442 31.253 31.700 -0.009 0.000 0.791 212 G N -0.427 108.360 108.800 -0.022 0.000 2.422 212 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 212 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 212 G C 1.394 176.277 174.900 -0.029 0.000 1.146 212 G CA 0.484 45.570 45.100 -0.023 0.000 0.769 212 G HN 0.130 nan 8.290 nan 0.000 0.547 213 I N 0.639 121.188 120.570 -0.035 0.000 2.179 213 I HA -0.113 4.058 4.170 0.001 0.000 0.242 213 I C 2.601 178.694 176.117 -0.040 0.000 1.088 213 I CA 1.263 62.538 61.300 -0.041 0.000 1.357 213 I CB -1.041 36.928 38.000 -0.051 0.000 1.051 213 I HN 0.231 nan 8.210 nan 0.000 0.409 214 M N 1.278 120.855 119.600 -0.038 0.000 2.080 214 M HA -0.233 4.248 4.480 0.001 0.000 0.260 214 M C 2.253 178.534 176.300 -0.032 0.000 1.068 214 M CA 1.912 57.191 55.300 -0.036 0.000 1.109 214 M CB -0.615 31.968 32.600 -0.029 0.000 1.342 214 M HN 0.074 nan 8.290 nan 0.000 0.405 215 K N -0.514 119.870 120.400 -0.027 0.000 2.097 215 K HA -0.191 4.130 4.320 0.001 0.000 0.206 215 K C 1.434 178.018 176.600 -0.026 0.000 1.049 215 K CA 1.863 58.136 56.287 -0.024 0.000 0.933 215 K CB -0.223 32.265 32.500 -0.020 0.000 0.717 215 K HN 0.402 nan 8.250 nan 0.000 0.442 216 D N 0.538 120.921 120.400 -0.028 0.000 2.117 216 D HA -0.191 4.450 4.640 0.001 0.000 0.198 216 D C 1.864 178.146 176.300 -0.030 0.000 0.982 216 D CA 0.900 54.883 54.000 -0.027 0.000 0.828 216 D CB -0.123 40.660 40.800 -0.028 0.000 0.967 216 D HN 0.236 nan 8.370 nan 0.000 0.464 217 M N 0.698 120.277 119.600 -0.035 0.000 2.059 217 M HA -0.126 4.355 4.480 0.001 0.000 0.259 217 M C 2.212 178.489 176.300 -0.038 0.000 1.072 217 M CA 1.192 56.469 55.300 -0.039 0.000 1.117 217 M CB -0.692 31.879 32.600 -0.048 0.000 1.320 217 M HN -0.006 nan 8.290 nan 0.000 0.408 218 L N -0.580 120.620 121.223 -0.038 0.000 2.042 218 L HA -0.240 4.101 4.340 0.001 0.000 0.210 218 L C 2.668 179.516 176.870 -0.036 0.000 1.076 218 L CA 1.551 56.368 54.840 -0.038 0.000 0.749 218 L CB -0.851 41.188 42.059 -0.034 0.000 0.893 218 L HN 0.406 nan 8.230 nan 0.000 0.432 219 S N -0.591 115.090 115.700 -0.031 0.000 2.359 219 S HA -0.206 4.265 4.470 0.001 0.000 0.224 219 S C 2.085 176.668 174.600 -0.030 0.000 1.035 219 S CA 1.372 59.555 58.200 -0.029 0.000 1.018 219 S CB -0.073 63.112 63.200 -0.024 0.000 0.876 219 S HN 0.482 nan 8.310 nan 0.000 0.448 220 A N 0.634 123.436 122.820 -0.029 0.000 1.873 220 A HA -0.001 4.320 4.320 0.001 0.000 0.215 220 A C 2.311 179.876 177.584 -0.032 0.000 1.186 220 A CA 1.684 53.705 52.037 -0.028 0.000 0.616 220 A CB -1.007 17.978 19.000 -0.025 0.000 0.823 220 A HN 0.425 nan 8.150 nan 0.000 0.442 221 V N 0.068 119.960 119.914 -0.037 0.000 2.332 221 V HA -0.336 3.785 4.120 0.001 0.000 0.248 221 V C 2.582 178.640 176.094 -0.060 0.000 1.055 221 V CA 2.300 64.573 62.300 -0.044 0.000 1.038 221 V CB -0.781 31.015 31.823 -0.046 0.000 0.651 221 V HN 0.587 nan 8.190 nan 0.000 0.450 222 M N -0.577 118.990 119.600 -0.057 0.000 2.530 222 M HA -0.185 4.296 4.480 0.001 0.000 0.261 222 M C 2.199 178.464 176.300 -0.058 0.000 1.067 222 M CA 1.275 56.537 55.300 -0.063 0.000 1.071 222 M CB -0.317 32.253 32.600 -0.049 0.000 1.405 222 M HN 0.390 nan 8.290 nan 0.000 0.478 223 Q N 0.192 119.964 119.800 -0.047 0.000 2.137 223 Q HA -0.081 4.259 4.340 0.001 0.000 0.198 223 Q C 1.743 177.717 176.000 -0.042 0.000 0.960 223 Q CA 1.135 56.915 55.803 -0.038 0.000 0.847 223 Q CB -0.150 28.571 28.738 -0.028 0.000 0.915 223 Q HN 0.576 nan 8.270 nan 0.000 0.448 224 E N 0.254 120.423 120.200 -0.052 0.000 2.166 224 E HA 0.075 4.426 4.350 0.001 0.000 0.192 224 E C 0.429 176.966 176.600 -0.105 0.000 0.967 224 E CA 0.303 56.672 56.400 -0.051 0.000 0.840 224 E CB 0.643 30.322 29.700 -0.035 0.000 0.795 224 E HN 0.034 nan 8.360 nan 0.000 0.470 225 V N 4.501 124.311 119.914 -0.172 0.000 2.495 225 V HA 0.248 4.369 4.120 0.001 0.000 0.298 225 V C -2.306 173.601 176.094 -0.312 0.000 1.031 225 V CA -2.111 59.967 62.300 -0.369 0.000 0.871 225 V CB 1.701 33.297 31.823 -0.379 0.000 0.988 225 V HN 0.013 nan 8.190 nan 0.000 0.432 226 P HA 0.024 nan 4.420 nan 0.000 0.267 226 P C 0.761 177.964 177.300 -0.161 0.000 1.200 226 P CA -0.209 62.775 63.100 -0.194 0.000 0.772 226 P CB 1.165 32.783 31.700 -0.137 0.000 0.855 227 L N 4.017 125.185 121.223 -0.092 0.000 2.013 227 L HA -0.221 4.120 4.340 0.001 0.000 0.212 227 L C 2.511 179.349 176.870 -0.054 0.000 1.073 227 L CA 2.537 57.336 54.840 -0.067 0.000 0.753 227 L CB -1.757 40.278 42.059 -0.041 0.000 0.890 227 L HN 0.535 nan 8.230 nan 0.000 0.432 228 A N -1.309 121.491 122.820 -0.033 0.000 2.125 228 A HA 0.039 4.360 4.320 0.001 0.000 0.219 228 A C 2.119 179.695 177.584 -0.014 0.000 1.156 228 A CA 1.290 53.323 52.037 -0.007 0.000 0.671 228 A CB -0.809 18.205 19.000 0.023 0.000 0.794 228 A HN 0.479 nan 8.150 nan 0.000 0.459 229 A N -1.369 121.420 122.820 -0.050 0.000 2.307 229 A HA 0.521 4.842 4.320 0.001 0.000 0.218 229 A C 0.214 177.737 177.584 -0.102 0.000 1.228 229 A CA 0.003 52.002 52.037 -0.063 0.000 0.857 229 A CB -0.147 18.817 19.000 -0.059 0.000 0.897 229 A HN 0.290 nan 8.150 nan 0.000 0.495 230 L N -0.279 120.892 121.223 -0.087 0.000 2.331 230 L HA 0.803 5.143 4.340 0.001 0.000 0.275 230 L C 0.198 177.033 176.870 -0.058 0.000 1.022 230 L CA -0.550 54.244 54.840 -0.077 0.000 0.812 230 L CB 1.396 43.412 42.059 -0.072 0.000 1.257 230 L HN 0.217 nan 8.230 nan 0.000 0.435 231 A N 2.201 124.990 122.820 -0.052 0.000 2.556 231 A HA 0.834 5.155 4.320 0.001 0.000 0.294 231 A C -1.628 175.946 177.584 -0.018 0.000 1.091 231 A CA -0.579 51.440 52.037 -0.030 0.000 0.704 231 A CB 2.043 21.025 19.000 -0.030 0.000 1.300 231 A HN 0.468 nan 8.150 nan 0.000 0.406 232 V N 1.340 121.257 119.914 0.005 0.000 2.735 232 V HA 0.608 4.728 4.120 0.001 0.000 0.310 232 V C -0.904 175.245 176.094 0.091 0.000 1.061 232 V CA -0.426 61.885 62.300 0.018 0.000 0.913 232 V CB 1.793 33.616 31.823 -0.000 0.000 1.005 232 V HN 1.010 nan 8.190 nan 0.000 0.428 233 H N 5.861 124.906 119.070 -0.042 0.000 2.887 233 H HA 0.477 5.033 4.556 0.001 0.000 0.300 233 H C -1.247 174.030 175.328 -0.085 0.000 1.038 233 H CA -0.666 55.372 56.048 -0.017 0.000 1.352 233 H CB 0.874 30.688 29.762 0.087 0.000 1.473 233 H HN 0.756 nan 8.280 nan 0.000 0.503 234 C N 4.803 124.147 119.300 0.073 0.000 2.303 234 C HA 0.285 4.746 4.460 0.001 0.000 0.326 234 C C 0.427 175.444 174.990 0.045 0.000 1.285 234 C CA -0.586 58.416 59.018 -0.028 0.000 1.675 234 C CB -0.181 27.575 27.740 0.027 0.000 2.289 234 C HN 0.860 nan 8.230 nan 0.000 0.512 235 H N 0.466 119.519 119.070 -0.027 0.000 2.505 235 H HA 0.126 4.682 4.556 0.001 0.000 0.351 235 H C 0.012 175.360 175.328 0.033 0.000 1.151 235 H CA -0.077 55.973 56.048 0.003 0.000 1.339 235 H CB 1.126 30.877 29.762 -0.018 0.000 1.483 235 H HN 0.621 nan 8.280 nan 0.000 0.558 236 D N 0.526 121.021 120.400 0.159 0.000 2.463 236 D HA 0.052 4.693 4.640 0.001 0.000 0.224 236 D C 0.951 177.269 176.300 0.030 0.000 1.174 236 D CA 0.024 54.076 54.000 0.086 0.000 0.829 236 D CB 0.197 41.030 40.800 0.055 0.000 0.993 236 D HN 0.519 nan 8.370 nan 0.000 0.497 237 T N -0.484 114.081 114.554 0.019 0.000 2.699 237 T HA -0.214 4.136 4.350 0.001 0.000 0.268 237 T C 0.928 175.452 174.700 -0.293 0.000 1.036 237 T CA 1.327 63.338 62.100 -0.148 0.000 1.147 237 T CB -0.229 68.549 68.868 -0.150 0.000 0.862 237 T HN 0.344 nan 8.240 nan 0.000 0.446 238 Y N 0.121 120.430 120.300 0.015 0.000 2.555 238 Y HA 0.449 5.000 4.550 0.001 0.000 0.259 238 Y C 1.654 177.558 175.900 0.007 0.000 1.179 238 Y CA -0.373 57.732 58.100 0.008 0.000 1.230 238 Y CB 0.245 38.708 38.460 0.006 0.000 1.146 238 Y HN 0.294 nan 8.280 nan 0.000 0.526 239 G N 0.312 109.172 108.800 0.100 0.000 2.147 239 G HA2 -0.268 3.693 3.960 0.001 0.000 0.244 239 G HA3 -0.268 3.693 3.960 0.001 0.000 0.244 239 G C 0.859 175.803 174.900 0.074 0.000 1.005 239 G CA 0.408 45.548 45.100 0.067 0.000 0.713 239 G HN 0.344 nan 8.290 nan 0.000 0.515 240 Q N -0.930 118.927 119.800 0.095 0.000 2.319 240 Q HA 0.463 4.804 4.340 0.001 0.000 0.209 240 Q C 2.591 178.626 176.000 0.058 0.000 0.884 240 Q CA 0.921 56.765 55.803 0.069 0.000 0.938 240 Q CB 0.092 28.871 28.738 0.067 0.000 1.098 240 Q HN 0.794 nan 8.270 nan 0.000 0.517 241 A N 1.544 124.406 122.820 0.070 0.000 1.859 241 A HA -0.217 4.104 4.320 0.001 0.000 0.217 241 A C 2.067 179.683 177.584 0.053 0.000 1.198 241 A CA 1.626 53.703 52.037 0.067 0.000 0.629 241 A CB -0.705 18.348 19.000 0.088 0.000 0.830 241 A HN 0.317 nan 8.150 nan 0.000 0.446 242 L N -0.600 120.652 121.223 0.049 0.000 2.083 242 L HA -0.038 4.302 4.340 0.001 0.000 0.209 242 L C 2.779 179.670 176.870 0.035 0.000 1.083 242 L CA 2.048 56.915 54.840 0.044 0.000 0.752 242 L CB -0.779 41.307 42.059 0.045 0.000 0.899 242 L HN 0.391 nan 8.230 nan 0.000 0.433 243 A N -0.582 122.257 122.820 0.032 0.000 1.877 243 A HA -0.248 4.073 4.320 0.001 0.000 0.216 243 A C 2.107 179.702 177.584 0.018 0.000 1.186 243 A CA 2.128 54.179 52.037 0.024 0.000 0.620 243 A CB -0.920 18.093 19.000 0.023 0.000 0.822 243 A HN 0.651 nan 8.150 nan 0.000 0.443 244 N N -0.971 117.740 118.700 0.018 0.000 2.188 244 N HA -0.098 4.643 4.740 0.001 0.000 0.184 244 N C 1.605 177.120 175.510 0.009 0.000 1.018 244 N CA 1.536 54.592 53.050 0.008 0.000 0.858 244 N CB -0.201 38.290 38.487 0.006 0.000 0.989 244 N HN 0.439 nan 8.380 nan 0.000 0.426 245 T N 1.586 116.151 114.554 0.020 0.000 2.777 245 T HA -0.066 4.285 4.350 0.001 0.000 0.266 245 T C 1.871 176.580 174.700 0.015 0.000 1.040 245 T CA 0.490 62.602 62.100 0.020 0.000 1.141 245 T CB -0.224 68.663 68.868 0.032 0.000 0.868 245 T HN 0.186 nan 8.240 nan 0.000 0.444 246 L N 0.335 121.568 121.223 0.017 0.000 2.013 246 L HA -0.173 4.167 4.340 0.001 0.000 0.212 246 L C 2.546 179.420 176.870 0.007 0.000 1.073 246 L CA 1.756 56.604 54.840 0.014 0.000 0.753 246 L CB -0.339 41.729 42.059 0.016 0.000 0.890 246 L HN 0.316 nan 8.230 nan 0.000 0.432 247 M N -0.146 119.457 119.600 0.004 0.000 2.080 247 M HA -0.190 4.291 4.480 0.001 0.000 0.260 247 M C 2.211 178.508 176.300 -0.005 0.000 1.068 247 M CA 2.238 57.537 55.300 -0.002 0.000 1.109 247 M CB -0.562 32.035 32.600 -0.005 0.000 1.342 247 M HN 0.277 nan 8.290 nan 0.000 0.405 248 A N -0.125 122.692 122.820 -0.005 0.000 1.902 248 A HA -0.133 4.187 4.320 0.001 0.000 0.217 248 A C 2.191 179.771 177.584 -0.007 0.000 1.181 248 A CA 1.864 53.896 52.037 -0.009 0.000 0.623 248 A CB -1.164 17.831 19.000 -0.009 0.000 0.818 248 A HN 0.589 nan 8.150 nan 0.000 0.443 249 L N -0.853 120.370 121.223 -0.001 0.000 2.042 249 L HA -0.273 4.068 4.340 0.001 0.000 0.210 249 L C 2.819 179.688 176.870 -0.001 0.000 1.076 249 L CA 1.687 56.527 54.840 0.001 0.000 0.749 249 L CB -0.632 41.430 42.059 0.005 0.000 0.893 249 L HN 0.493 nan 8.230 nan 0.000 0.432 250 Q N -0.915 118.884 119.800 -0.002 0.000 2.291 250 Q HA -0.126 4.215 4.340 0.001 0.000 0.205 250 Q C 1.960 177.956 176.000 -0.006 0.000 0.970 250 Q CA 0.929 56.730 55.803 -0.003 0.000 0.876 250 Q CB 0.027 28.763 28.738 -0.002 0.000 0.935 250 Q HN 0.480 nan 8.270 nan 0.000 0.455 251 M N -1.562 118.033 119.600 -0.009 0.000 2.561 251 M HA 0.118 4.598 4.480 0.001 0.000 0.238 251 M C 1.045 177.337 176.300 -0.014 0.000 1.131 251 M CA 0.901 56.193 55.300 -0.013 0.000 1.046 251 M CB 0.633 33.223 32.600 -0.017 0.000 1.532 251 M HN 0.422 nan 8.290 nan 0.000 0.497 252 G N 0.188 108.982 108.800 -0.010 0.000 2.201 252 G HA2 -0.183 3.778 3.960 0.001 0.000 0.212 252 G HA3 -0.183 3.778 3.960 0.001 0.000 0.212 252 G C 0.155 175.049 174.900 -0.011 0.000 0.994 252 G CA -0.134 44.960 45.100 -0.010 0.000 0.644 252 G HN 0.280 nan 8.290 nan 0.000 0.508 253 V N 2.167 122.074 119.914 -0.013 0.000 2.599 253 V HA 0.405 4.526 4.120 0.001 0.000 0.300 253 V C 1.530 177.621 176.094 -0.005 0.000 1.034 253 V CA 1.346 63.638 62.300 -0.014 0.000 1.115 253 V CB 1.471 33.284 31.823 -0.016 0.000 0.934 253 V HN 0.937 nan 8.190 nan 0.000 0.485 254 S N 2.468 118.166 115.700 -0.003 0.000 2.603 254 S HA 0.272 4.742 4.470 0.001 0.000 0.232 254 S C -0.058 174.547 174.600 0.008 0.000 1.016 254 S CA 0.008 58.212 58.200 0.007 0.000 0.976 254 S CB 0.800 64.009 63.200 0.014 0.000 0.921 254 S HN 0.810 nan 8.310 nan 0.000 0.516 255 V N 1.151 121.065 119.914 0.000 0.000 2.638 255 V HA 0.899 5.020 4.120 0.001 0.000 0.306 255 V C -0.895 175.198 176.094 -0.002 0.000 1.052 255 V CA -0.470 61.829 62.300 -0.001 0.000 0.885 255 V CB 1.723 33.543 31.823 -0.004 0.000 0.999 255 V HN 0.595 nan 8.190 nan 0.000 0.424 256 V N 3.040 122.954 119.914 0.000 0.000 2.841 256 V HA 0.773 4.894 4.120 0.001 0.000 0.310 256 V C -1.167 174.926 176.094 -0.000 0.000 1.090 256 V CA -0.482 61.823 62.300 0.009 0.000 0.930 256 V CB 2.181 34.014 31.823 0.018 0.000 1.014 256 V HN 0.883 nan 8.190 nan 0.000 0.425 257 D N 3.363 123.764 120.400 0.002 0.000 2.175 257 D HA 0.810 5.451 4.640 0.001 0.000 0.248 257 D C 0.047 176.338 176.300 -0.015 0.000 1.047 257 D CA 0.285 54.246 54.000 -0.064 0.000 0.883 257 D CB 1.803 42.472 40.800 -0.219 0.000 1.180 257 D HN 1.186 nan 8.370 nan 0.000 0.438 258 S N -0.467 115.210 115.700 -0.038 0.000 2.611 258 S HA 0.646 5.117 4.470 0.001 0.000 0.268 258 S C -1.038 173.563 174.600 0.002 0.000 1.156 258 S CA -0.967 57.248 58.200 0.025 0.000 0.817 258 S CB 1.745 64.967 63.200 0.037 0.000 1.122 258 S HN 0.227 nan 8.310 nan 0.000 0.466 259 S N 0.434 116.155 115.700 0.034 0.000 2.536 259 S HA 0.672 5.143 4.470 0.001 0.000 0.298 259 S C 0.963 175.573 174.600 0.017 0.000 1.083 259 S CA -0.359 57.853 58.200 0.019 0.000 0.995 259 S CB 0.937 64.159 63.200 0.036 0.000 1.058 259 S HN 1.088 nan 8.310 nan 0.000 0.488 260 V N 3.588 123.508 119.914 0.010 0.000 2.290 260 V HA -0.175 3.946 4.120 0.001 0.000 0.179 260 V C 2.257 178.357 176.094 0.009 0.000 0.840 260 V CA 1.826 64.132 62.300 0.011 0.000 1.035 260 V CB -1.427 30.405 31.823 0.016 0.000 0.674 260 V HN 1.135 nan 8.190 nan 0.000 0.506 261 A N 0.847 123.669 122.820 0.003 0.000 2.088 261 A HA 0.387 4.708 4.320 0.001 0.000 0.218 261 A C 1.617 179.196 177.584 -0.008 0.000 1.420 261 A CA 0.859 52.893 52.037 -0.005 0.000 1.371 261 A CB -1.731 17.262 19.000 -0.013 0.000 0.788 261 A HN 2.210 nan 8.150 nan 0.000 0.575 262 G N -0.789 108.013 108.800 0.002 0.000 2.273 262 G HA2 -0.235 3.726 3.960 0.001 0.000 0.280 262 G HA3 -0.235 3.726 3.960 0.001 0.000 0.280 262 G C 0.061 174.954 174.900 -0.010 0.000 1.047 262 G CA 0.317 45.420 45.100 0.004 0.000 0.869 262 G HN 0.566 nan 8.290 nan 0.000 0.502 263 L N -0.297 120.921 121.223 -0.008 0.000 2.461 263 L HA 0.496 4.837 4.340 0.001 0.000 0.272 263 L C 1.365 178.221 176.870 -0.024 0.000 1.197 263 L CA 0.817 55.644 54.840 -0.022 0.000 0.836 263 L CB 0.832 42.879 42.059 -0.020 0.000 1.105 263 L HN 1.235 nan 8.230 nan 0.000 0.477 264 G N 1.972 110.743 108.800 -0.047 0.000 2.897 264 G HA2 -0.041 3.920 3.960 0.001 0.000 0.436 264 G HA3 -0.041 3.920 3.960 0.001 0.000 0.436 264 G C 0.099 174.926 174.900 -0.122 0.000 1.079 264 G CA -0.416 44.647 45.100 -0.063 0.000 1.090 264 G HN 1.046 nan 8.290 nan 0.000 0.480 265 G N -0.434 108.291 108.800 -0.124 0.000 2.570 265 G HA2 0.505 4.466 3.960 0.001 0.000 0.276 265 G HA3 0.505 4.466 3.960 0.001 0.000 0.276 265 G C 0.632 175.412 174.900 -0.201 0.000 1.346 265 G CA 0.361 45.367 45.100 -0.156 0.000 1.034 265 G HN 1.729 nan 8.290 nan 0.000 0.512 266 C N 0.033 119.222 119.300 -0.185 0.000 2.351 266 C HA 0.621 5.082 4.460 0.001 0.000 0.326 266 C C -1.034 173.851 174.990 -0.175 0.000 1.272 266 C CA -1.447 57.472 59.018 -0.166 0.000 1.650 266 C CB 1.255 28.930 27.740 -0.108 0.000 2.257 266 C HN 0.516 nan 8.230 nan 0.000 0.505 267 P HA -0.009 nan 4.420 nan 0.000 0.221 267 P C 0.061 177.099 177.300 -0.436 0.000 1.150 267 P CA 1.327 64.168 63.100 -0.432 0.000 0.800 267 P CB -0.008 31.303 31.700 -0.649 0.000 0.787 268 Y N -1.419 118.880 120.300 -0.001 0.000 2.470 268 Y HA 0.477 5.028 4.550 0.001 0.000 0.284 268 Y C 1.124 177.020 175.900 -0.006 0.000 1.188 268 Y CA -0.705 57.396 58.100 0.002 0.000 1.269 268 Y CB -0.091 38.367 38.460 -0.004 0.000 1.094 268 Y HN -0.107 nan 8.280 nan 0.000 0.518 269 A N -0.470 122.372 122.820 0.038 0.000 2.486 269 A HA 0.578 4.899 4.320 0.001 0.000 0.289 269 A C -0.184 177.375 177.584 -0.041 0.000 1.176 269 A CA -0.935 51.098 52.037 -0.008 0.000 0.757 269 A CB 1.194 20.151 19.000 -0.071 0.000 1.337 269 A HN 0.016 nan 8.150 nan 0.000 0.423 270 Q N 0.016 119.784 119.800 -0.052 0.000 2.763 270 Q HA 0.178 4.519 4.340 0.001 0.000 0.248 270 Q C 1.033 176.993 176.000 -0.067 0.000 1.149 270 Q CA 0.521 56.294 55.803 -0.051 0.000 0.781 270 Q CB -0.827 27.883 28.738 -0.047 0.000 4.267 270 Q HN 0.941 nan 8.270 nan 0.000 0.430 271 G N -0.075 108.687 108.800 -0.064 0.000 3.541 271 G HA2 0.415 4.376 3.960 0.001 0.000 0.253 271 G HA3 0.415 4.376 3.960 0.001 0.000 0.253 271 G C -0.286 174.565 174.900 -0.081 0.000 1.017 271 G CA 0.192 45.251 45.100 -0.068 0.000 1.832 271 G HN 0.494 nan 8.290 nan 0.000 0.649 272 A N 0.894 123.653 122.820 -0.102 0.000 2.295 272 A HA 0.744 5.065 4.320 0.001 0.000 0.318 272 A C 0.962 178.471 177.584 -0.126 0.000 1.134 272 A CA -0.183 51.778 52.037 -0.127 0.000 0.827 272 A CB 0.639 19.532 19.000 -0.179 0.000 1.136 272 A HN 0.940 nan 8.150 nan 0.000 0.493 273 S N 0.791 116.421 115.700 -0.117 0.000 2.563 273 S HA 0.386 4.856 4.470 0.001 0.000 0.269 273 S C 0.865 175.381 174.600 -0.140 0.000 1.364 273 S CA -0.012 58.125 58.200 -0.104 0.000 1.010 273 S CB 0.561 63.716 63.200 -0.076 0.000 0.877 273 S HN 1.369 nan 8.310 nan 0.000 0.549 274 G N 0.946 109.661 108.800 -0.142 0.000 2.694 274 G HA2 0.278 4.238 3.960 0.001 0.000 0.212 274 G HA3 0.278 4.238 3.960 0.001 0.000 0.212 274 G C -0.038 174.753 174.900 -0.182 0.000 2.030 274 G CA -0.606 44.337 45.100 -0.262 0.000 0.731 274 G HN 0.667 nan 8.290 nan 0.000 0.795 275 N N 0.562 119.243 118.700 -0.032 0.000 2.415 275 N HA 0.166 4.906 4.740 0.001 0.000 0.248 275 N C -0.301 175.298 175.510 0.148 0.000 1.271 275 N CA -0.405 52.781 53.050 0.227 0.000 0.913 275 N CB 1.568 40.202 38.487 0.244 0.000 1.129 275 N HN 0.233 nan 8.380 nan 0.000 0.444 276 L N 1.321 122.655 121.223 0.185 0.000 2.455 276 L HA 0.229 4.569 4.340 0.001 0.000 0.272 276 L C 0.079 176.997 176.870 0.080 0.000 1.174 276 L CA -0.388 54.520 54.840 0.113 0.000 0.869 276 L CB -0.071 42.058 42.059 0.117 0.000 1.130 276 L HN 0.553 nan 8.230 nan 0.000 0.474 277 A N 3.923 126.772 122.820 0.049 0.000 2.451 277 A HA 0.302 4.623 4.320 0.001 0.000 0.266 277 A C 1.290 178.895 177.584 0.034 0.000 1.119 277 A CA 0.355 52.411 52.037 0.032 0.000 0.786 277 A CB -0.298 18.711 19.000 0.015 0.000 1.061 277 A HN 0.977 nan 8.150 nan 0.000 0.503 278 T N 2.460 117.031 114.554 0.028 0.000 2.699 278 T HA -0.174 4.176 4.350 0.001 0.000 0.268 278 T C 1.570 176.288 174.700 0.029 0.000 1.036 278 T CA 2.391 64.504 62.100 0.023 0.000 1.147 278 T CB -0.204 68.670 68.868 0.009 0.000 0.862 278 T HN 0.839 nan 8.240 nan 0.000 0.446 279 E N 1.099 121.316 120.200 0.028 0.000 2.110 279 E HA -0.113 4.238 4.350 0.001 0.000 0.193 279 E C 2.002 178.642 176.600 0.067 0.000 0.988 279 E CA 1.177 57.601 56.400 0.040 0.000 0.804 279 E CB -0.182 29.534 29.700 0.026 0.000 0.745 279 E HN 0.429 nan 8.360 nan 0.000 0.458 280 D N -0.097 120.331 120.400 0.048 0.000 2.183 280 D HA -0.091 4.550 4.640 0.001 0.000 0.203 280 D C 1.814 178.177 176.300 0.105 0.000 0.969 280 D CA 0.416 54.451 54.000 0.058 0.000 0.842 280 D CB -0.113 40.699 40.800 0.020 0.000 0.957 280 D HN 0.101 nan 8.370 nan 0.000 0.484 281 L N 0.910 122.178 121.223 0.075 0.000 2.072 281 L HA -0.101 4.240 4.340 0.001 0.000 0.205 281 L C 2.237 179.145 176.870 0.063 0.000 1.079 281 L CA 1.130 56.009 54.840 0.065 0.000 0.752 281 L CB -0.529 41.556 42.059 0.043 0.000 0.906 281 L HN 0.032 nan 8.230 nan 0.000 0.436 282 V N -2.331 117.618 119.914 0.059 0.000 2.407 282 V HA -0.298 3.823 4.120 0.001 0.000 0.248 282 V C 2.423 178.549 176.094 0.052 0.000 1.055 282 V CA 1.887 64.207 62.300 0.033 0.000 1.049 282 V CB -1.845 29.990 31.823 0.020 0.000 0.662 282 V HN 0.567 nan 8.190 nan 0.000 0.455 283 Y N 0.819 121.114 120.300 -0.008 0.000 2.114 283 Y HA -0.307 4.244 4.550 0.001 0.000 0.282 283 Y C 2.741 178.640 175.900 -0.002 0.000 1.165 283 Y CA 2.911 61.008 58.100 -0.004 0.000 1.148 283 Y CB -0.221 38.238 38.460 -0.001 0.000 0.972 283 Y HN 0.268 nan 8.280 nan 0.000 0.504 284 M N -0.593 119.091 119.600 0.140 0.000 2.067 284 M HA -0.228 4.253 4.480 0.001 0.000 0.260 284 M C 2.010 178.293 176.300 -0.027 0.000 1.069 284 M CA 1.967 57.304 55.300 0.061 0.000 1.117 284 M CB -0.354 32.300 32.600 0.091 0.000 1.334 284 M HN 0.410 nan 8.290 nan 0.000 0.407 285 L N -0.018 121.195 121.223 -0.017 0.000 2.012 285 L HA -0.241 4.100 4.340 0.001 0.000 0.210 285 L C 2.351 179.183 176.870 -0.063 0.000 1.073 285 L CA 1.706 56.528 54.840 -0.030 0.000 0.748 285 L CB -0.937 41.108 42.059 -0.024 0.000 0.891 285 L HN 0.401 nan 8.230 nan 0.000 0.431 286 E N -0.019 120.122 120.200 -0.098 0.000 2.110 286 E HA -0.183 4.168 4.350 0.001 0.000 0.193 286 E C 2.200 178.708 176.600 -0.154 0.000 0.988 286 E CA 1.025 57.352 56.400 -0.122 0.000 0.804 286 E CB -0.298 29.314 29.700 -0.147 0.000 0.745 286 E HN 0.581 nan 8.360 nan 0.000 0.458 287 G N 1.081 109.745 108.800 -0.225 0.000 2.422 287 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 287 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 287 G C 1.358 176.199 174.900 -0.098 0.000 1.146 287 G CA 0.298 45.276 45.100 -0.203 0.000 0.769 287 G HN 0.100 nan 8.290 nan 0.000 0.547 288 L N 0.973 122.155 121.223 -0.068 0.000 2.610 288 L HA 0.216 4.556 4.340 0.001 0.000 0.232 288 L C 2.126 178.980 176.870 -0.027 0.000 1.149 288 L CA 0.899 55.718 54.840 -0.034 0.000 0.872 288 L CB -1.076 40.972 42.059 -0.019 0.000 0.992 288 L HN 0.453 nan 8.230 nan 0.000 0.447 289 G N 0.501 109.280 108.800 -0.036 0.000 2.176 289 G HA2 -0.294 3.667 3.960 0.001 0.000 0.252 289 G HA3 -0.294 3.667 3.960 0.001 0.000 0.252 289 G C 0.370 175.273 174.900 0.005 0.000 1.024 289 G CA 0.174 45.264 45.100 -0.017 0.000 0.755 289 G HN 0.352 nan 8.290 nan 0.000 0.507 290 I N 0.402 120.973 120.570 0.002 0.000 2.359 290 I HA 0.290 4.461 4.170 0.001 0.000 0.294 290 I C 0.815 176.957 176.117 0.042 0.000 0.987 290 I CA -1.172 60.144 61.300 0.026 0.000 1.225 290 I CB 1.101 39.108 38.000 0.011 0.000 1.366 290 I HN 0.281 nan 8.210 nan 0.000 0.466 291 H N 4.610 123.673 119.070 -0.012 0.000 2.886 291 H HA 0.088 4.645 4.556 0.001 0.000 0.329 291 H C 0.800 176.124 175.328 -0.007 0.000 1.044 291 H CA 0.629 56.671 56.048 -0.009 0.000 1.456 291 H CB 1.005 30.764 29.762 -0.005 0.000 1.464 291 H HN 0.732 nan 8.280 nan 0.000 0.573 292 T N 0.258 114.429 114.554 -0.638 0.000 3.028 292 T HA 0.226 4.577 4.350 0.001 0.000 0.250 292 T C 1.626 175.960 174.700 -0.611 0.000 0.979 292 T CA 0.410 62.236 62.100 -0.456 0.000 1.004 292 T CB -0.182 68.558 68.868 -0.214 0.000 1.120 292 T HN 0.946 nan 8.240 nan 0.000 0.482 293 G N 1.166 109.541 108.800 -0.709 0.000 2.176 293 G HA2 -0.201 3.760 3.960 0.001 0.000 0.253 293 G HA3 -0.201 3.760 3.960 0.001 0.000 0.253 293 G C 0.035 174.853 174.900 -0.136 0.000 0.979 293 G CA 0.062 44.968 45.100 -0.324 0.000 0.641 293 G HN 0.831 nan 8.290 nan 0.000 0.530 294 V N 1.297 121.125 119.914 -0.143 0.000 2.567 294 V HA 0.489 4.610 4.120 0.001 0.000 0.289 294 V C 0.481 176.547 176.094 -0.048 0.000 1.049 294 V CA -0.867 61.386 62.300 -0.078 0.000 0.969 294 V CB 1.814 33.594 31.823 -0.071 0.000 0.995 294 V HN 0.384 nan 8.190 nan 0.000 0.471 295 N N 3.378 122.062 118.700 -0.026 0.000 2.462 295 N HA 0.116 4.857 4.740 0.001 0.000 0.242 295 N C 0.593 176.102 175.510 -0.001 0.000 1.010 295 N CA -0.454 52.591 53.050 -0.008 0.000 0.939 295 N CB 1.444 39.931 38.487 0.001 0.000 1.127 295 N HN 0.627 nan 8.380 nan 0.000 0.509 296 L N 4.630 125.858 121.223 0.007 0.000 2.079 296 L HA -0.149 4.191 4.340 0.001 0.000 0.210 296 L C 2.345 179.231 176.870 0.027 0.000 1.081 296 L CA 1.886 56.740 54.840 0.024 0.000 0.752 296 L CB -0.576 41.511 42.059 0.046 0.000 0.896 296 L HN 0.711 nan 8.230 nan 0.000 0.433 297 Q N -0.637 119.178 119.800 0.024 0.000 2.084 297 Q HA -0.261 4.080 4.340 0.001 0.000 0.202 297 Q C 2.168 178.180 176.000 0.020 0.000 0.978 297 Q CA 1.977 57.794 55.803 0.024 0.000 0.844 297 Q CB -0.018 28.733 28.738 0.022 0.000 0.898 297 Q HN 0.523 nan 8.270 nan 0.000 0.426 298 K N 0.247 120.656 120.400 0.014 0.000 2.155 298 K HA -0.048 4.273 4.320 0.001 0.000 0.203 298 K C 2.124 178.729 176.600 0.008 0.000 1.052 298 K CA 0.656 56.948 56.287 0.009 0.000 0.948 298 K CB -0.086 32.416 32.500 0.002 0.000 0.728 298 K HN 0.264 nan 8.250 nan 0.000 0.448 299 L N 1.151 122.378 121.223 0.007 0.000 2.046 299 L HA -0.196 4.145 4.340 0.001 0.000 0.208 299 L C 2.001 178.884 176.870 0.022 0.000 1.077 299 L CA 1.397 56.242 54.840 0.008 0.000 0.747 299 L CB -0.148 41.915 42.059 0.007 0.000 0.896 299 L HN 0.251 nan 8.230 nan 0.000 0.432 300 L N -0.457 120.781 121.223 0.025 0.000 2.093 300 L HA -0.227 4.114 4.340 0.001 0.000 0.208 300 L C 2.450 179.344 176.870 0.040 0.000 1.085 300 L CA 1.191 56.048 54.840 0.029 0.000 0.755 300 L CB -0.380 41.694 42.059 0.026 0.000 0.904 300 L HN 0.293 nan 8.230 nan 0.000 0.435 301 E N 0.086 120.311 120.200 0.041 0.000 2.051 301 E HA -0.228 4.122 4.350 0.001 0.000 0.192 301 E C 2.336 178.995 176.600 0.097 0.000 0.991 301 E CA 1.164 57.597 56.400 0.056 0.000 0.799 301 E CB -0.194 29.526 29.700 0.034 0.000 0.748 301 E HN 0.507 nan 8.360 nan 0.000 0.449 302 A N 1.267 124.134 122.820 0.079 0.000 1.865 302 A HA -0.152 4.169 4.320 0.001 0.000 0.217 302 A C 2.469 180.143 177.584 0.150 0.000 1.191 302 A CA 1.908 54.019 52.037 0.123 0.000 0.623 302 A CB -1.389 17.649 19.000 0.063 0.000 0.826 302 A HN 0.377 nan 8.150 nan 0.000 0.444 303 G N -0.142 108.706 108.800 0.080 0.000 2.446 303 G HA2 -0.363 3.598 3.960 0.001 0.000 0.217 303 G HA3 -0.363 3.598 3.960 0.001 0.000 0.217 303 G C 1.502 176.427 174.900 0.042 0.000 1.168 303 G CA 1.498 46.628 45.100 0.049 0.000 0.771 303 G HN 0.630 nan 8.290 nan 0.000 0.551 304 N N -0.337 118.398 118.700 0.058 0.000 2.244 304 N HA -0.078 4.662 4.740 0.001 0.000 0.183 304 N C 1.788 177.331 175.510 0.055 0.000 1.016 304 N CA 0.943 54.019 53.050 0.043 0.000 0.866 304 N CB -0.314 38.202 38.487 0.049 0.000 0.980 304 N HN 0.272 nan 8.380 nan 0.000 0.430 305 F N 0.564 120.509 119.950 -0.008 0.000 2.102 305 F HA -0.060 4.468 4.527 0.001 0.000 0.298 305 F C 1.973 177.767 175.800 -0.009 0.000 1.105 305 F CA 1.013 59.009 58.000 -0.007 0.000 1.239 305 F CB -0.708 38.288 39.000 -0.005 0.000 0.991 305 F HN 0.110 nan 8.300 nan 0.000 0.474 306 I N 0.097 120.462 120.570 -0.341 0.000 2.353 306 I HA -0.208 3.963 4.170 0.001 0.000 0.248 306 I C 2.283 178.234 176.117 -0.276 0.000 1.119 306 I CA 1.218 62.268 61.300 -0.415 0.000 1.417 306 I CB -1.010 36.913 38.000 -0.128 0.000 1.078 306 I HN 0.336 nan 8.210 nan 0.000 0.421 307 C N 0.313 119.517 119.300 -0.160 0.000 2.425 307 C HA -0.164 4.297 4.460 0.001 0.000 0.277 307 C C 2.690 177.600 174.990 -0.133 0.000 1.280 307 C CA 0.947 59.895 59.018 -0.116 0.000 1.744 307 C CB -1.163 26.536 27.740 -0.067 0.000 1.989 307 C HN 0.552 nan 8.230 nan 0.000 0.491 308 Q N 0.575 120.281 119.800 -0.157 0.000 2.079 308 Q HA -0.112 4.228 4.340 0.001 0.000 0.200 308 Q C 2.570 178.464 176.000 -0.177 0.000 0.974 308 Q CA 1.657 57.378 55.803 -0.136 0.000 0.840 308 Q CB -0.388 28.289 28.738 -0.102 0.000 0.898 308 Q HN 0.735 nan 8.270 nan 0.000 0.430 309 A N 0.784 123.421 122.820 -0.306 0.000 1.940 309 A HA -0.168 4.153 4.320 0.001 0.000 0.219 309 A C 1.904 179.380 177.584 -0.180 0.000 1.176 309 A CA 1.194 53.060 52.037 -0.286 0.000 0.631 309 A CB -0.348 18.369 19.000 -0.473 0.000 0.814 309 A HN 0.238 nan 8.150 nan 0.000 0.446 310 L N -0.369 120.751 121.223 -0.172 0.000 2.492 310 L HA 0.080 4.420 4.340 0.001 0.000 0.223 310 L C 1.056 177.872 176.870 -0.090 0.000 1.132 310 L CA 1.157 55.928 54.840 -0.115 0.000 0.850 310 L CB -1.417 40.578 42.059 -0.107 0.000 0.966 310 L HN 0.715 nan 8.230 nan 0.000 0.454 311 N N 0.139 118.784 118.700 -0.092 0.000 2.754 311 N HA -0.248 4.493 4.740 0.001 0.000 0.248 311 N C 0.166 175.640 175.510 -0.060 0.000 1.093 311 N CA 0.540 53.549 53.050 -0.069 0.000 0.699 311 N CB -0.231 38.222 38.487 -0.056 0.000 1.016 311 N HN 0.517 nan 8.380 nan 0.000 0.552 312 R N -0.766 119.695 120.500 -0.065 0.000 2.960 312 R HA 0.592 4.933 4.340 0.001 0.000 0.249 312 R C -0.973 175.297 176.300 -0.050 0.000 1.192 312 R CA -0.980 55.087 56.100 -0.055 0.000 1.035 312 R CB 0.492 30.757 30.300 -0.058 0.000 1.234 312 R HN -0.159 nan 8.270 nan 0.000 0.493 313 K N 0.741 121.114 120.400 -0.044 0.000 2.185 313 K HA 0.231 4.551 4.320 0.001 0.000 0.269 313 K C -0.515 176.062 176.600 -0.038 0.000 0.987 313 K CA -0.540 55.724 56.287 -0.038 0.000 0.865 313 K CB 1.959 34.438 32.500 -0.035 0.000 1.090 313 K HN 0.751 nan 8.250 nan 0.000 0.450 314 T N 0.580 115.114 114.554 -0.033 0.000 2.937 314 T HA 0.015 4.366 4.350 0.001 0.000 0.316 314 T C 0.827 175.509 174.700 -0.030 0.000 1.079 314 T CA 0.305 62.387 62.100 -0.030 0.000 1.131 314 T CB 0.316 69.171 68.868 -0.022 0.000 1.000 314 T HN 0.466 nan 8.240 nan 0.000 0.549 315 S N 2.509 118.192 115.700 -0.028 0.000 2.556 315 S HA 0.176 4.647 4.470 0.001 0.000 0.216 315 S C 0.709 175.294 174.600 -0.024 0.000 0.970 315 S CA -0.331 57.852 58.200 -0.029 0.000 0.912 315 S CB 0.209 63.391 63.200 -0.029 0.000 0.790 315 S HN 0.735 nan 8.310 nan 0.000 0.504 316 S N 2.067 117.754 115.700 -0.023 0.000 2.481 316 S HA 0.185 4.656 4.470 0.001 0.000 0.276 316 S C 1.257 175.833 174.600 -0.040 0.000 1.247 316 S CA -0.537 57.648 58.200 -0.025 0.000 1.053 316 S CB 0.306 63.496 63.200 -0.017 0.000 0.925 316 S HN 0.146 nan 8.310 nan 0.000 0.491 317 K N 3.913 124.281 120.400 -0.053 0.000 2.057 317 K HA -0.044 4.277 4.320 0.001 0.000 0.206 317 K C 2.068 178.605 176.600 -0.105 0.000 1.050 317 K CA 0.961 57.203 56.287 -0.075 0.000 0.935 317 K CB -0.728 31.721 32.500 -0.084 0.000 0.715 317 K HN 0.569 nan 8.250 nan 0.000 0.439 318 V N 1.962 121.798 119.914 -0.130 0.000 2.324 318 V HA -0.283 3.838 4.120 0.001 0.000 0.250 318 V C 2.530 178.572 176.094 -0.087 0.000 1.060 318 V CA 2.128 64.329 62.300 -0.165 0.000 1.042 318 V CB -0.872 30.875 31.823 -0.128 0.000 0.650 318 V HN 0.314 nan 8.190 nan 0.000 0.450 319 A N -1.150 121.640 122.820 -0.051 0.000 1.933 319 A HA -0.275 4.046 4.320 0.001 0.000 0.218 319 A C 2.186 179.751 177.584 -0.032 0.000 1.175 319 A CA 1.919 53.939 52.037 -0.028 0.000 0.628 319 A CB -0.415 18.574 19.000 -0.018 0.000 0.814 319 A HN 0.644 nan 8.150 nan 0.000 0.444 320 Q N -0.973 118.802 119.800 -0.042 0.000 2.083 320 Q HA 0.027 4.368 4.340 0.001 0.000 0.198 320 Q C 2.340 178.316 176.000 -0.040 0.000 0.969 320 Q CA 1.125 56.906 55.803 -0.038 0.000 0.838 320 Q CB -0.275 28.439 28.738 -0.040 0.000 0.900 320 Q HN 0.667 nan 8.270 nan 0.000 0.436 321 A N 0.086 122.871 122.820 -0.058 0.000 2.066 321 A HA -0.085 4.236 4.320 0.001 0.000 0.218 321 A C 1.998 179.558 177.584 -0.040 0.000 1.157 321 A CA 1.329 53.331 52.037 -0.058 0.000 0.670 321 A CB -0.277 18.667 19.000 -0.093 0.000 0.804 321 A HN 0.234 nan 8.150 nan 0.000 0.453 322 T N -2.074 112.459 114.554 -0.036 0.000 3.035 322 T HA 0.211 4.562 4.350 0.001 0.000 0.259 322 T C 0.381 175.078 174.700 -0.006 0.000 1.078 322 T CA 1.056 63.148 62.100 -0.014 0.000 1.132 322 T CB -0.411 68.454 68.868 -0.005 0.000 0.900 322 T HN 0.568 nan 8.240 nan 0.000 0.480 323 C N 0.000 119.294 119.300 -0.009 0.000 2.653 323 C HA 0.000 4.461 4.460 0.001 0.000 0.325 323 C CA 0.000 59.015 59.018 -0.005 0.000 1.963 323 C CB 0.000 27.741 27.740 0.002 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568