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 3mp5_1_A 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 0.000 174.702 174.700 0.003 0.000 1.109 28 T CA 0.000 62.101 62.100 0.001 0.000 1.349 28 T CB 0.000 68.869 68.868 0.002 0.000 0.612 29 L N 2.506 123.731 121.223 0.004 0.000 2.426 29 L HA 0.447 4.788 4.340 0.001 0.000 0.271 29 L C -1.519 175.355 176.870 0.008 0.000 1.169 29 L CA -1.755 53.088 54.840 0.005 0.000 0.836 29 L CB 0.154 42.216 42.059 0.005 0.000 1.112 29 L HN 0.617 nan 8.230 nan 0.000 0.465 30 P HA 0.099 nan 4.420 nan 0.000 0.272 30 P C -0.395 176.917 177.300 0.020 0.000 1.230 30 P CA -0.386 62.723 63.100 0.015 0.000 0.788 30 P CB 1.029 32.739 31.700 0.017 0.000 0.949 31 K N 0.633 121.046 120.400 0.022 0.000 2.243 31 K HA 0.042 4.362 4.320 0.001 0.000 0.201 31 K C 0.807 177.442 176.600 0.058 0.000 1.051 31 K CA 0.835 57.139 56.287 0.029 0.000 0.970 31 K CB 0.138 32.648 32.500 0.015 0.000 0.755 31 K HN 0.430 nan 8.250 nan 0.000 0.465 32 R N 0.808 121.345 120.500 0.062 0.000 2.686 32 R HA 0.442 4.783 4.340 0.001 0.000 0.283 32 R C -1.097 175.245 176.300 0.069 0.000 0.978 32 R CA -0.665 55.498 56.100 0.105 0.000 0.897 32 R CB 2.226 32.603 30.300 0.127 0.000 1.192 32 R HN -0.210 nan 8.270 nan 0.000 0.457 33 V N 2.264 122.212 119.914 0.056 0.000 2.604 33 V HA 0.328 4.449 4.120 0.001 0.000 0.305 33 V C -0.100 176.004 176.094 0.017 0.000 1.043 33 V CA -0.902 61.413 62.300 0.027 0.000 0.888 33 V CB 2.321 34.149 31.823 0.008 0.000 0.995 33 V HN 0.559 nan 8.190 nan 0.000 0.429 34 K N 5.330 125.742 120.400 0.019 0.000 2.268 34 K HA 0.491 4.811 4.320 0.001 0.000 0.276 34 K C -0.678 175.919 176.600 -0.005 0.000 1.080 34 K CA -0.393 55.901 56.287 0.011 0.000 0.910 34 K CB 0.553 33.070 32.500 0.029 0.000 1.163 34 K HN 0.613 nan 8.250 nan 0.000 0.465 35 I N 4.183 124.738 120.570 -0.025 0.000 2.496 35 I HA 0.034 4.205 4.170 0.001 0.000 0.285 35 I C 0.005 176.098 176.117 -0.039 0.000 1.080 35 I CA -0.602 60.679 61.300 -0.032 0.000 1.404 35 I CB 1.349 39.323 38.000 -0.043 0.000 1.403 35 I HN 0.180 nan 8.210 nan 0.000 0.539 36 V N 5.899 125.788 119.914 -0.041 0.000 2.294 36 V HA 0.132 4.253 4.120 0.001 0.000 0.272 36 V C 0.178 176.227 176.094 -0.076 0.000 1.027 36 V CA -0.637 61.631 62.300 -0.055 0.000 0.823 36 V CB 0.990 32.783 31.823 -0.049 0.000 1.030 36 V HN 0.642 nan 8.190 nan 0.000 0.457 37 E N 4.166 124.324 120.200 -0.071 0.000 2.265 37 E HA 0.142 4.493 4.350 0.001 0.000 0.272 37 E C 0.585 177.141 176.600 -0.073 0.000 1.067 37 E CA 0.015 56.374 56.400 -0.068 0.000 0.900 37 E CB 1.303 30.969 29.700 -0.056 0.000 1.017 37 E HN 0.541 nan 8.360 nan 0.000 0.431 38 V N 2.418 122.274 119.914 -0.096 0.000 3.528 38 V HA 0.390 4.511 4.120 0.001 0.000 0.294 38 V C 1.514 177.569 176.094 -0.065 0.000 1.404 38 V CA 0.613 62.848 62.300 -0.107 0.000 1.065 38 V CB 0.204 31.900 31.823 -0.211 0.000 0.904 38 V HN 0.586 nan 8.190 nan 0.000 0.435 39 G N 2.469 111.242 108.800 -0.045 0.000 2.529 39 G HA2 -0.180 3.780 3.960 0.001 0.000 0.219 39 G HA3 -0.180 3.780 3.960 0.001 0.000 0.219 39 G C 0.171 175.066 174.900 -0.008 0.000 1.177 39 G CA 1.640 46.726 45.100 -0.023 0.000 0.773 39 G HN 0.637 nan 8.290 nan 0.000 0.573 40 P HA 0.025 nan 4.420 nan 0.000 0.237 40 P C 1.426 178.730 177.300 0.006 0.000 1.178 40 P CA 0.869 63.978 63.100 0.015 0.000 0.766 40 P CB 0.246 31.967 31.700 0.035 0.000 0.876 41 M N -0.227 119.369 119.600 -0.006 0.000 3.093 41 M HA 0.076 4.557 4.480 0.001 0.000 0.193 41 M C 1.171 177.458 176.300 -0.023 0.000 1.571 41 M CA 1.025 56.316 55.300 -0.014 0.000 1.464 41 M CB -0.654 31.935 32.600 -0.019 0.000 0.940 41 M HN -0.280 nan 8.290 nan 0.000 0.561 42 D N 0.528 120.904 120.400 -0.041 0.000 2.149 42 D HA -0.094 4.547 4.640 0.001 0.000 0.198 42 D C 1.681 177.992 176.300 0.018 0.000 0.990 42 D CA 1.668 55.658 54.000 -0.017 0.000 0.839 42 D CB -0.369 40.420 40.800 -0.017 0.000 0.948 42 D HN 0.628 nan 8.370 nan 0.000 0.460 43 G N 0.900 109.700 108.800 0.000 0.000 2.464 43 G HA2 -0.196 3.765 3.960 0.001 0.000 0.214 43 G HA3 -0.196 3.765 3.960 0.001 0.000 0.214 43 G C 1.545 176.448 174.900 0.005 0.000 1.218 43 G CA 0.173 45.275 45.100 0.004 0.000 0.794 43 G HN 0.147 nan 8.290 nan 0.000 0.542 44 L N 0.789 122.011 121.223 -0.001 0.000 2.131 44 L HA -0.047 4.294 4.340 0.001 0.000 0.210 44 L C 2.818 179.689 176.870 0.002 0.000 1.092 44 L CA 1.674 56.513 54.840 -0.003 0.000 0.759 44 L CB -0.961 41.096 42.059 -0.003 0.000 0.903 44 L HN 0.409 nan 8.230 nan 0.000 0.435 45 Q N -0.247 119.556 119.800 0.005 0.000 2.170 45 Q HA -0.178 4.163 4.340 0.001 0.000 0.203 45 Q C 0.563 176.572 176.000 0.015 0.000 0.976 45 Q CA 1.606 57.415 55.803 0.009 0.000 0.858 45 Q CB 0.078 28.819 28.738 0.004 0.000 0.907 45 Q HN 0.541 nan 8.270 nan 0.000 0.433 46 N N 0.791 119.504 118.700 0.022 0.000 2.451 46 N HA 0.094 4.835 4.740 0.001 0.000 0.264 46 N C -1.316 174.204 175.510 0.017 0.000 1.167 46 N CA -0.062 53.004 53.050 0.027 0.000 0.898 46 N CB 0.685 39.208 38.487 0.060 0.000 1.176 46 N HN 0.067 nan 8.380 nan 0.000 0.507 47 E N 0.184 120.387 120.200 0.005 0.000 2.195 47 E HA 0.229 4.579 4.350 0.001 0.000 0.271 47 E C 0.433 177.027 176.600 -0.009 0.000 0.923 47 E CA -0.429 55.968 56.400 -0.005 0.000 0.790 47 E CB 1.585 31.277 29.700 -0.013 0.000 1.155 47 E HN -0.057 nan 8.360 nan 0.000 0.402 48 K N 0.788 121.180 120.400 -0.013 0.000 2.025 48 K HA -0.001 4.319 4.320 0.001 0.000 0.207 48 K C 0.613 177.204 176.600 -0.016 0.000 1.049 48 K CA 0.974 57.252 56.287 -0.014 0.000 0.933 48 K CB -0.054 32.436 32.500 -0.017 0.000 0.714 48 K HN 0.307 nan 8.250 nan 0.000 0.438 49 N N 0.890 119.576 118.700 -0.022 0.000 2.513 49 N HA 0.206 4.947 4.740 0.001 0.000 0.274 49 N C 0.005 175.499 175.510 -0.026 0.000 1.189 49 N CA -0.358 52.676 53.050 -0.026 0.000 0.975 49 N CB 0.797 39.264 38.487 -0.035 0.000 1.157 49 N HN 0.143 nan 8.380 nan 0.000 0.465 50 I N -1.984 118.571 120.570 -0.025 0.000 2.607 50 I HA 0.654 4.825 4.170 0.001 0.000 0.305 50 I C 0.115 176.213 176.117 -0.032 0.000 0.995 50 I CA -1.122 60.164 61.300 -0.024 0.000 1.148 50 I CB 1.649 39.638 38.000 -0.019 0.000 1.323 50 I HN 0.148 nan 8.210 nan 0.000 0.461 51 V N 1.191 121.086 119.914 -0.031 0.000 2.919 51 V HA 0.667 4.788 4.120 0.001 0.000 0.316 51 V C 0.448 176.529 176.094 -0.021 0.000 1.077 51 V CA -0.497 61.782 62.300 -0.035 0.000 0.977 51 V CB 1.196 32.992 31.823 -0.046 0.000 1.039 51 V HN 1.041 nan 8.190 nan 0.000 0.441 52 S N 1.621 117.312 115.700 -0.015 0.000 2.580 52 S HA 0.103 4.574 4.470 0.001 0.000 0.266 52 S C 1.084 175.686 174.600 0.003 0.000 1.354 52 S CA 0.569 58.765 58.200 -0.006 0.000 1.008 52 S CB 0.670 63.873 63.200 0.004 0.000 0.898 52 S HN 0.944 nan 8.310 nan 0.000 0.555 53 T N 2.921 117.472 114.554 -0.006 0.000 2.746 53 T HA -0.007 4.344 4.350 0.001 0.000 0.267 53 T C -0.784 173.925 174.700 0.015 0.000 1.039 53 T CA 1.568 63.663 62.100 -0.008 0.000 1.142 53 T CB -1.359 67.493 68.868 -0.026 0.000 0.866 53 T HN 0.686 nan 8.240 nan 0.000 0.444 54 P HA 0.019 nan 4.420 nan 0.000 0.218 54 P C 1.642 178.997 177.300 0.091 0.000 1.149 54 P CA 0.706 63.831 63.100 0.042 0.000 0.817 54 P CB -0.228 31.495 31.700 0.038 0.000 0.785 55 V N 0.957 120.943 119.914 0.121 0.000 2.358 55 V HA -0.218 3.903 4.120 0.001 0.000 0.246 55 V C 2.635 178.859 176.094 0.217 0.000 1.047 55 V CA 1.829 64.269 62.300 0.233 0.000 1.035 55 V CB -1.027 30.860 31.823 0.107 0.000 0.658 55 V HN 0.138 nan 8.190 nan 0.000 0.452 56 K N -0.174 120.288 120.400 0.104 0.000 2.032 56 K HA -0.145 4.176 4.320 0.001 0.000 0.209 56 K C 2.064 178.710 176.600 0.077 0.000 1.048 56 K CA 1.750 58.084 56.287 0.078 0.000 0.927 56 K CB -0.359 32.158 32.500 0.030 0.000 0.712 56 K HN 0.390 nan 8.250 nan 0.000 0.441 57 I N 1.278 121.879 120.570 0.052 0.000 2.208 57 I HA -0.315 3.855 4.170 0.001 0.000 0.245 57 I C 2.639 178.771 176.117 0.024 0.000 1.097 57 I CA 1.301 62.617 61.300 0.027 0.000 1.363 57 I CB -0.294 37.712 38.000 0.009 0.000 1.051 57 I HN 0.213 nan 8.210 nan 0.000 0.413 58 K N 1.074 121.493 120.400 0.031 0.000 2.026 58 K HA -0.241 4.080 4.320 0.001 0.000 0.208 58 K C 2.247 178.802 176.600 -0.076 0.000 1.048 58 K CA 1.492 57.730 56.287 -0.082 0.000 0.929 58 K CB -0.188 32.175 32.500 -0.227 0.000 0.713 58 K HN 0.100 nan 8.250 nan 0.000 0.439 59 L N 1.774 123.065 121.223 0.113 0.000 2.013 59 L HA -0.199 4.142 4.340 0.001 0.000 0.212 59 L C 1.961 178.866 176.870 0.059 0.000 1.073 59 L CA 1.752 56.690 54.840 0.163 0.000 0.753 59 L CB -0.410 41.790 42.059 0.235 0.000 0.890 59 L HN 0.275 nan 8.230 nan 0.000 0.432 60 I N -0.437 120.165 120.570 0.054 0.000 2.226 60 I HA -0.265 3.906 4.170 0.001 0.000 0.245 60 I C 2.032 178.159 176.117 0.016 0.000 1.100 60 I CA 1.346 62.676 61.300 0.050 0.000 1.374 60 I CB -0.611 37.426 38.000 0.062 0.000 1.057 60 I HN 0.298 nan 8.210 nan 0.000 0.413 61 D N 0.621 121.022 120.400 0.001 0.000 2.144 61 D HA -0.161 4.479 4.640 0.001 0.000 0.199 61 D C 2.272 178.521 176.300 -0.085 0.000 0.984 61 D CA 1.368 55.370 54.000 0.003 0.000 0.834 61 D CB -0.138 40.690 40.800 0.048 0.000 0.955 61 D HN 0.310 nan 8.370 nan 0.000 0.465 62 M N -0.293 119.258 119.600 -0.083 0.000 2.229 62 M HA -0.050 4.431 4.480 0.001 0.000 0.264 62 M C 2.035 178.275 176.300 -0.100 0.000 1.063 62 M CA 0.755 55.998 55.300 -0.094 0.000 1.114 62 M CB 0.046 32.589 32.600 -0.097 0.000 1.387 62 M HN -0.001 nan 8.290 nan 0.000 0.420 63 L N -1.155 120.017 121.223 -0.086 0.000 2.156 63 L HA -0.120 4.220 4.340 0.001 0.000 0.208 63 L C 2.487 179.249 176.870 -0.181 0.000 1.095 63 L CA 0.745 55.531 54.840 -0.090 0.000 0.770 63 L CB -0.464 41.570 42.059 -0.041 0.000 0.914 63 L HN 0.212 nan 8.230 nan 0.000 0.439 64 S N -0.220 115.300 115.700 -0.299 0.000 2.355 64 S HA -0.184 4.287 4.470 0.001 0.000 0.222 64 S C 1.779 175.969 174.600 -0.684 0.000 1.031 64 S CA 1.173 59.007 58.200 -0.609 0.000 0.993 64 S CB -0.189 62.309 63.200 -1.170 0.000 0.859 64 S HN 0.424 nan 8.310 nan 0.000 0.453 65 E N 1.107 120.969 120.200 -0.564 0.000 2.333 65 E HA -0.026 4.325 4.350 0.001 0.000 0.198 65 E C 1.906 178.433 176.600 -0.122 0.000 1.007 65 E CA 0.710 56.972 56.400 -0.231 0.000 0.845 65 E CB -0.148 29.522 29.700 -0.050 0.000 0.766 65 E HN 0.516 nan 8.360 nan 0.000 0.507 66 A N -0.069 122.669 122.820 -0.138 0.000 2.167 66 A HA 0.193 4.513 4.320 0.001 0.000 0.214 66 A C 1.801 179.336 177.584 -0.082 0.000 1.151 66 A CA 0.962 52.949 52.037 -0.083 0.000 0.735 66 A CB -0.113 18.845 19.000 -0.070 0.000 0.802 66 A HN 0.346 nan 8.150 nan 0.000 0.467 67 G N -1.897 106.834 108.800 -0.115 0.000 2.179 67 G HA2 -0.152 3.809 3.960 0.001 0.000 0.220 67 G HA3 -0.152 3.809 3.960 0.001 0.000 0.220 67 G C 0.014 174.854 174.900 -0.100 0.000 0.990 67 G CA -0.038 45.009 45.100 -0.087 0.000 0.646 67 G HN 0.258 nan 8.290 nan 0.000 0.517 68 L N 1.629 122.778 121.223 -0.122 0.000 2.514 68 L HA 0.231 4.572 4.340 0.001 0.000 0.280 68 L C 1.784 178.572 176.870 -0.136 0.000 1.223 68 L CA 1.274 56.043 54.840 -0.118 0.000 0.864 68 L CB 0.792 42.781 42.059 -0.117 0.000 1.118 68 L HN 0.193 nan 8.230 nan 0.000 0.494 69 S N 1.908 117.542 115.700 -0.109 0.000 2.395 69 S HA 0.010 4.481 4.470 0.001 0.000 0.225 69 S C 0.441 174.941 174.600 -0.167 0.000 1.027 69 S CA 0.395 58.531 58.200 -0.106 0.000 0.965 69 S CB 0.320 63.489 63.200 -0.051 0.000 0.812 69 S HN 0.555 nan 8.310 nan 0.000 0.482 70 V N 0.702 120.521 119.914 -0.158 0.000 2.808 70 V HA 0.654 4.774 4.120 0.001 0.000 0.308 70 V C -1.935 174.062 176.094 -0.161 0.000 1.099 70 V CA -0.948 61.242 62.300 -0.184 0.000 0.920 70 V CB 1.823 33.598 31.823 -0.080 0.000 1.014 70 V HN 0.218 nan 8.190 nan 0.000 0.425 71 I N 4.541 125.001 120.570 -0.184 0.000 2.476 71 I HA 0.426 4.597 4.170 0.001 0.000 0.281 71 I C 0.000 176.136 176.117 0.032 0.000 1.040 71 I CA -0.384 60.880 61.300 -0.061 0.000 1.094 71 I CB 1.878 39.876 38.000 -0.005 0.000 1.219 71 I HN 0.681 nan 8.210 nan 0.000 0.450 72 E N 4.088 124.295 120.200 0.012 0.000 2.383 72 E HA 0.038 4.389 4.350 0.001 0.000 0.257 72 E C 0.509 177.151 176.600 0.069 0.000 1.079 72 E CA 0.123 56.545 56.400 0.036 0.000 0.934 72 E CB 0.971 30.661 29.700 -0.017 0.000 0.978 72 E HN 0.580 nan 8.360 nan 0.000 0.462 73 T N 1.918 116.546 114.554 0.123 0.000 2.735 73 T HA -0.054 4.297 4.350 0.001 0.000 0.256 73 T C 0.958 175.697 174.700 0.065 0.000 1.042 73 T CA 1.030 63.201 62.100 0.119 0.000 1.147 73 T CB 0.191 69.155 68.868 0.161 0.000 0.865 73 T HN 0.486 nan 8.240 nan 0.000 0.421 74 T N -0.586 114.007 114.554 0.065 0.000 2.630 74 T HA 0.511 4.861 4.350 0.001 0.000 0.300 74 T C -1.968 172.745 174.700 0.020 0.000 1.261 74 T CA -0.523 61.583 62.100 0.009 0.000 1.060 74 T CB 1.380 70.213 68.868 -0.058 0.000 1.670 74 T HN 0.113 nan 8.240 nan 0.000 0.473 75 S N 0.204 115.876 115.700 -0.046 0.000 2.672 75 S HA 0.615 5.086 4.470 0.001 0.000 0.291 75 S C -1.521 172.940 174.600 -0.231 0.000 1.145 75 S CA -0.575 57.619 58.200 -0.010 0.000 1.013 75 S CB 0.305 63.518 63.200 0.021 0.000 1.017 75 S HN 0.486 nan 8.310 nan 0.000 0.487 76 F N 4.425 124.246 119.950 -0.215 0.000 2.619 76 F HA 0.414 4.941 4.527 0.001 0.000 0.350 76 F C 0.392 175.996 175.800 -0.326 0.000 1.259 76 F CA -0.093 57.544 58.000 -0.606 0.000 1.204 76 F CB 0.706 39.508 39.000 -0.330 0.000 1.556 76 F HN 0.367 nan 8.300 nan 0.000 0.650 77 V N 1.803 121.587 119.914 -0.215 0.000 2.823 77 V HA 0.444 4.564 4.120 0.001 0.000 0.312 77 V C -0.010 176.113 176.094 0.049 0.000 1.072 77 V CA -0.820 61.508 62.300 0.047 0.000 0.937 77 V CB 2.152 34.064 31.823 0.149 0.000 1.013 77 V HN 0.407 nan 8.190 nan 0.000 0.430 78 S N 6.299 122.021 115.700 0.037 0.000 2.673 78 S HA 0.108 4.578 4.470 0.001 0.000 0.308 78 S C -1.625 172.934 174.600 -0.068 0.000 1.246 78 S CA 0.078 58.191 58.200 -0.144 0.000 1.077 78 S CB 0.635 63.449 63.200 -0.643 0.000 0.814 78 S HN 0.739 nan 8.310 nan 0.000 0.503 79 P HA -0.020 nan 4.420 nan 0.000 0.234 79 P C 0.778 178.051 177.300 -0.046 0.000 1.167 79 P CA 0.633 63.732 63.100 -0.001 0.000 0.763 79 P CB 0.136 31.833 31.700 -0.005 0.000 0.835 80 K N -1.936 118.357 120.400 -0.178 0.000 2.366 80 K HA -0.013 4.307 4.320 0.001 0.000 0.198 80 K C 1.013 177.588 176.600 -0.041 0.000 1.044 80 K CA 0.877 57.036 56.287 -0.214 0.000 0.973 80 K CB -0.256 31.964 32.500 -0.466 0.000 0.767 80 K HN 0.351 nan 8.250 nan 0.000 0.475 81 W N 0.231 121.558 121.300 0.045 0.000 2.868 81 W HA 0.256 4.916 4.660 0.001 0.000 0.320 81 W C 0.178 176.718 176.519 0.035 0.000 1.076 81 W CA -0.451 56.919 57.345 0.042 0.000 1.576 81 W CB 0.451 29.945 29.460 0.057 0.000 1.030 81 W HN -0.275 nan 8.180 nan 0.000 0.558 82 V N 3.501 123.547 119.914 0.219 0.000 2.925 82 V HA 0.212 4.333 4.120 0.001 0.000 0.252 82 V C -1.631 174.516 176.094 0.087 0.000 0.913 82 V CA -1.149 61.233 62.300 0.137 0.000 0.933 82 V CB 1.657 33.563 31.823 0.137 0.000 1.039 82 V HN -0.270 nan 8.190 nan 0.000 0.507 83 P HA -0.156 nan 4.420 nan 0.000 0.220 83 P C 1.027 178.338 177.300 0.017 0.000 1.148 83 P CA 1.235 64.353 63.100 0.030 0.000 0.803 83 P CB 0.458 32.170 31.700 0.021 0.000 0.782 84 Q N -0.956 118.856 119.800 0.020 0.000 2.291 84 Q HA -0.008 4.333 4.340 0.001 0.000 0.206 84 Q C 1.799 177.802 176.000 0.005 0.000 0.976 84 Q CA 1.216 57.023 55.803 0.007 0.000 0.875 84 Q CB -0.564 28.179 28.738 0.008 0.000 0.927 84 Q HN 0.290 nan 8.270 nan 0.000 0.450 85 M N -1.156 118.458 119.600 0.024 0.000 2.475 85 M HA 0.276 4.757 4.480 0.001 0.000 0.283 85 M C 1.314 177.652 176.300 0.062 0.000 1.165 85 M CA 0.254 55.575 55.300 0.034 0.000 0.976 85 M CB 0.071 32.701 32.600 0.050 0.000 1.428 85 M HN 0.242 nan 8.290 nan 0.000 0.495 86 G N 1.997 110.796 108.800 -0.000 0.000 2.450 86 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 86 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 86 G C 0.708 175.426 174.900 -0.304 0.000 1.130 86 G CA 0.996 46.047 45.100 -0.082 0.000 0.760 86 G HN 0.595 nan 8.290 nan 0.000 0.557 87 D N 0.219 120.478 120.400 -0.234 0.000 2.352 87 D HA 0.055 4.696 4.640 0.001 0.000 0.236 87 D C 1.478 177.580 176.300 -0.331 0.000 1.148 87 D CA 0.056 53.890 54.000 -0.275 0.000 0.844 87 D CB -0.883 39.832 40.800 -0.142 0.000 0.933 87 D HN 0.613 nan 8.370 nan 0.000 0.507 88 H N -0.909 117.995 119.070 -0.277 0.000 2.289 88 H HA -0.173 4.383 4.556 0.001 0.000 0.294 88 H C 1.499 176.538 175.328 -0.481 0.000 1.095 88 H CA 2.054 57.788 56.048 -0.524 0.000 1.256 88 H CB -1.250 27.930 29.762 -0.971 0.000 1.359 88 H HN 0.003 nan 8.280 nan 0.000 0.487 89 T N 1.435 115.808 114.554 -0.301 0.000 2.622 89 T HA -0.212 4.139 4.350 0.001 0.000 0.266 89 T C 1.845 176.561 174.700 0.026 0.000 1.047 89 T CA 1.820 63.973 62.100 0.089 0.000 1.159 89 T CB -0.272 68.673 68.868 0.128 0.000 0.863 89 T HN 0.734 nan 8.240 nan 0.000 0.422 90 E N 1.464 121.627 120.200 -0.061 0.000 2.204 90 E HA -0.084 4.267 4.350 0.001 0.000 0.195 90 E C 2.232 178.812 176.600 -0.033 0.000 0.990 90 E CA 0.822 57.198 56.400 -0.039 0.000 0.821 90 E CB -0.789 28.876 29.700 -0.058 0.000 0.750 90 E HN 0.375 nan 8.360 nan 0.000 0.477 91 V N 1.428 121.311 119.914 -0.051 0.000 2.323 91 V HA -0.208 3.913 4.120 0.001 0.000 0.244 91 V C 2.492 178.578 176.094 -0.012 0.000 1.041 91 V CA 1.456 63.735 62.300 -0.035 0.000 1.025 91 V CB -0.572 31.224 31.823 -0.045 0.000 0.656 91 V HN 0.183 nan 8.190 nan 0.000 0.451 92 L N 0.358 121.597 121.223 0.028 0.000 2.079 92 L HA -0.167 4.174 4.340 0.001 0.000 0.210 92 L C 2.279 179.160 176.870 0.019 0.000 1.081 92 L CA 1.991 56.869 54.840 0.064 0.000 0.752 92 L CB -0.683 41.511 42.059 0.225 0.000 0.896 92 L HN 0.226 nan 8.230 nan 0.000 0.433 93 K N -1.089 119.330 120.400 0.032 0.000 2.296 93 K HA 0.049 4.370 4.320 0.001 0.000 0.200 93 K C 1.881 178.470 176.600 -0.019 0.000 1.048 93 K CA 0.798 57.090 56.287 0.008 0.000 0.966 93 K CB -0.324 32.189 32.500 0.022 0.000 0.754 93 K HN 0.519 nan 8.250 nan 0.000 0.466 94 G N 1.973 110.758 108.800 -0.024 0.000 2.539 94 G HA2 0.008 3.969 3.960 0.001 0.000 0.215 94 G HA3 0.008 3.969 3.960 0.001 0.000 0.215 94 G C 0.806 175.681 174.900 -0.042 0.000 1.141 94 G CA -0.164 44.918 45.100 -0.029 0.000 0.806 94 G HN 0.287 nan 8.290 nan 0.000 0.533 95 I N -0.723 119.806 120.570 -0.070 0.000 2.692 95 I HA 0.316 4.487 4.170 0.001 0.000 0.284 95 I C -0.221 175.829 176.117 -0.112 0.000 1.159 95 I CA -0.728 60.512 61.300 -0.099 0.000 1.423 95 I CB 0.592 38.480 38.000 -0.188 0.000 1.380 95 I HN -0.002 nan 8.210 nan 0.000 0.580 96 Q N 4.629 124.416 119.800 -0.021 0.000 2.352 96 Q HA 0.221 4.562 4.340 0.001 0.000 0.260 96 Q C -0.760 175.254 176.000 0.023 0.000 0.976 96 Q CA -0.393 55.425 55.803 0.025 0.000 0.881 96 Q CB 0.745 29.565 28.738 0.137 0.000 1.235 96 Q HN 0.447 nan 8.270 nan 0.000 0.419 97 K N 3.127 123.531 120.400 0.005 0.000 2.290 97 K HA 0.242 4.563 4.320 0.001 0.000 0.250 97 K C -0.791 175.970 176.600 0.269 0.000 1.092 97 K CA -0.269 56.077 56.287 0.099 0.000 1.006 97 K CB 0.004 32.528 32.500 0.041 0.000 1.549 97 K HN 0.379 nan 8.250 nan 0.000 0.436 98 F N 2.710 122.797 119.950 0.229 0.000 2.563 98 F HA 0.094 4.622 4.527 0.001 0.000 0.363 98 F C -1.361 174.518 175.800 0.132 0.000 1.123 98 F CA -1.710 56.385 58.000 0.159 0.000 1.307 98 F CB -0.299 38.796 39.000 0.158 0.000 1.115 98 F HN 0.275 nan 8.300 nan 0.000 0.592 99 P HA 0.120 nan 4.420 nan 0.000 0.262 99 P C 0.646 178.023 177.300 0.128 0.000 1.182 99 P CA 1.191 64.364 63.100 0.121 0.000 0.761 99 P CB 0.381 32.122 31.700 0.069 0.000 0.795 100 G N 2.823 111.677 108.800 0.089 0.000 2.220 100 G HA2 -0.277 3.684 3.960 0.001 0.000 0.269 100 G HA3 -0.277 3.684 3.960 0.001 0.000 0.269 100 G C 0.254 175.168 174.900 0.024 0.000 0.977 100 G CA -0.175 44.958 45.100 0.054 0.000 0.634 100 G HN 0.507 nan 8.290 nan 0.000 0.539 101 I N 1.006 121.598 120.570 0.038 0.000 2.396 101 I HA 0.245 4.416 4.170 0.001 0.000 0.292 101 I C 0.321 176.265 176.117 -0.288 0.000 0.999 101 I CA -0.467 60.745 61.300 -0.146 0.000 1.310 101 I CB 1.112 38.994 38.000 -0.198 0.000 1.404 101 I HN 0.101 nan 8.210 nan 0.000 0.496 102 N N 4.901 123.375 118.700 -0.377 0.000 2.430 102 N HA 0.378 5.119 4.740 0.001 0.000 0.292 102 N C -1.473 173.749 175.510 -0.479 0.000 1.051 102 N CA -0.507 52.380 53.050 -0.272 0.000 0.917 102 N CB 1.207 39.629 38.487 -0.108 0.000 1.164 102 N HN 0.425 nan 8.380 nan 0.000 0.484 103 Y N 1.477 121.804 120.300 0.045 0.000 2.658 103 Y HA 0.290 4.841 4.550 0.001 0.000 0.362 103 Y C -2.117 173.820 175.900 0.061 0.000 1.017 103 Y CA -1.955 56.175 58.100 0.049 0.000 1.134 103 Y CB 0.362 38.856 38.460 0.057 0.000 1.144 103 Y HN 0.388 nan 8.280 nan 0.000 0.655 104 P HA 0.199 nan 4.420 nan 0.000 0.272 104 P C -0.455 176.934 177.300 0.148 0.000 1.223 104 P CA 0.025 63.206 63.100 0.134 0.000 0.784 104 P CB 2.231 33.996 31.700 0.108 0.000 0.923 105 V N -0.445 119.564 119.914 0.158 0.000 2.925 105 V HA 0.454 4.575 4.120 0.001 0.000 0.311 105 V C -0.524 175.686 176.094 0.193 0.000 1.104 105 V CA -1.319 61.102 62.300 0.201 0.000 0.954 105 V CB 1.569 33.603 31.823 0.351 0.000 1.022 105 V HN 0.155 nan 8.190 nan 0.000 0.427 106 L N 3.617 124.952 121.223 0.186 0.000 2.426 106 L HA 0.615 4.955 4.340 0.001 0.000 0.271 106 L C 0.977 178.011 176.870 0.272 0.000 1.169 106 L CA 0.917 55.881 54.840 0.206 0.000 0.836 106 L CB 1.340 43.490 42.059 0.152 0.000 1.112 106 L HN 1.072 nan 8.230 nan 0.000 0.465 107 T N -0.280 114.449 114.554 0.291 0.000 3.133 107 T HA 0.326 4.677 4.350 0.001 0.000 0.368 107 T C -1.805 173.085 174.700 0.316 0.000 1.190 107 T CA -1.277 61.000 62.100 0.295 0.000 1.282 107 T CB 1.060 70.112 68.868 0.305 0.000 1.042 107 T HN 0.433 nan 8.240 nan 0.000 0.536 108 P HA -0.096 nan 4.420 nan 0.000 0.221 108 P C 0.029 177.480 177.300 0.251 0.000 1.145 108 P CA 1.063 64.392 63.100 0.381 0.000 0.795 108 P CB 0.042 32.064 31.700 0.537 0.000 0.775 109 N N -2.587 116.266 118.700 0.254 0.000 2.853 109 N HA 0.131 4.872 4.740 0.001 0.000 0.258 109 N C 0.291 175.927 175.510 0.211 0.000 1.444 109 N CA -0.911 52.265 53.050 0.210 0.000 0.837 109 N CB -0.083 38.524 38.487 0.201 0.000 1.489 109 N HN -0.302 nan 8.380 nan 0.000 0.529 110 L N 0.327 121.648 121.223 0.163 0.000 2.131 110 L HA 0.067 4.408 4.340 0.001 0.000 0.210 110 L C 1.556 178.541 176.870 0.193 0.000 1.092 110 L CA 1.895 56.832 54.840 0.161 0.000 0.759 110 L CB -0.691 41.422 42.059 0.091 0.000 0.903 110 L HN 0.676 nan 8.230 nan 0.000 0.435 111 K N -0.819 119.673 120.400 0.153 0.000 2.057 111 K HA -0.031 4.290 4.320 0.001 0.000 0.206 111 K C 2.042 178.721 176.600 0.130 0.000 1.050 111 K CA 1.145 57.508 56.287 0.127 0.000 0.935 111 K CB -0.708 31.854 32.500 0.103 0.000 0.715 111 K HN 0.499 nan 8.250 nan 0.000 0.439 112 G N 1.027 109.922 108.800 0.159 0.000 2.402 112 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 112 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 112 G C 1.363 176.305 174.900 0.071 0.000 1.162 112 G CA 0.347 45.537 45.100 0.151 0.000 0.777 112 G HN 0.247 nan 8.290 nan 0.000 0.539 113 F N 1.645 121.598 119.950 0.005 0.000 2.126 113 F HA -0.062 4.466 4.527 0.001 0.000 0.299 113 F C 2.651 178.385 175.800 -0.110 0.000 1.096 113 F CA 2.095 60.066 58.000 -0.048 0.000 1.255 113 F CB -0.042 38.963 39.000 0.009 0.000 0.997 113 F HN 0.256 nan 8.300 nan 0.000 0.479 114 E N 0.184 120.419 120.200 0.058 0.000 2.110 114 E HA -0.188 4.163 4.350 0.001 0.000 0.193 114 E C 2.342 178.839 176.600 -0.171 0.000 0.988 114 E CA 0.959 57.339 56.400 -0.033 0.000 0.804 114 E CB -0.404 29.344 29.700 0.080 0.000 0.745 114 E HN 0.523 nan 8.360 nan 0.000 0.458 115 A N 1.376 124.101 122.820 -0.157 0.000 1.969 115 A HA -0.025 4.295 4.320 0.001 0.000 0.218 115 A C 2.352 179.568 177.584 -0.614 0.000 1.169 115 A CA 1.415 53.362 52.037 -0.151 0.000 0.635 115 A CB -0.436 18.648 19.000 0.140 0.000 0.810 115 A HN 0.280 nan 8.150 nan 0.000 0.445 116 A N -0.426 121.705 122.820 -1.149 0.000 1.898 116 A HA 0.033 4.354 4.320 0.001 0.000 0.216 116 A C 2.210 179.325 177.584 -0.782 0.000 1.181 116 A CA 1.697 52.755 52.037 -1.631 0.000 0.620 116 A CB -0.889 17.386 19.000 -1.208 0.000 0.819 116 A HN 0.357 nan 8.150 nan 0.000 0.442 117 V N -0.004 119.518 119.914 -0.652 0.000 2.295 117 V HA -0.253 3.868 4.120 0.001 0.000 0.246 117 V C 3.032 178.977 176.094 -0.248 0.000 1.049 117 V CA 1.973 64.013 62.300 -0.435 0.000 1.024 117 V CB -1.303 30.273 31.823 -0.412 0.000 0.648 117 V HN 0.594 nan 8.190 nan 0.000 0.447 118 A N -0.208 122.488 122.820 -0.207 0.000 2.070 118 A HA -0.011 4.310 4.320 0.001 0.000 0.220 118 A C 2.192 179.737 177.584 -0.065 0.000 1.159 118 A CA 1.803 53.780 52.037 -0.100 0.000 0.656 118 A CB -0.514 18.452 19.000 -0.058 0.000 0.800 118 A HN 0.610 nan 8.150 nan 0.000 0.453 119 A N -2.200 120.565 122.820 -0.093 0.000 2.251 119 A HA 0.437 4.758 4.320 0.001 0.000 0.209 119 A C 1.661 179.243 177.584 -0.002 0.000 1.187 119 A CA 1.156 53.201 52.037 0.014 0.000 0.823 119 A CB -0.555 18.553 19.000 0.180 0.000 0.846 119 A HN 1.786 nan 8.150 nan 0.000 0.486 120 G N -2.003 106.759 108.800 -0.064 0.000 2.163 120 G HA2 0.158 4.119 3.960 0.001 0.000 0.213 120 G HA3 0.158 4.119 3.960 0.001 0.000 0.213 120 G C 0.401 175.275 174.900 -0.043 0.000 0.991 120 G CA 0.064 45.140 45.100 -0.041 0.000 0.653 120 G HN 1.503 nan 8.290 nan 0.000 0.518 121 A N -0.030 122.730 122.820 -0.100 0.000 2.511 121 A HA 0.619 4.940 4.320 0.001 0.000 0.242 121 A C 1.124 178.668 177.584 -0.067 0.000 1.069 121 A CA 1.241 53.232 52.037 -0.077 0.000 0.763 121 A CB 0.285 19.176 19.000 -0.182 0.000 1.001 121 A HN 0.414 nan 8.150 nan 0.000 0.498 122 K N 0.099 120.500 120.400 0.001 0.000 2.373 122 K HA 0.167 4.487 4.320 0.001 0.000 0.200 122 K C 0.056 176.673 176.600 0.028 0.000 1.054 122 K CA 0.348 56.641 56.287 0.010 0.000 1.065 122 K CB 0.714 33.234 32.500 0.033 0.000 0.886 122 K HN 0.835 nan 8.250 nan 0.000 0.546 123 E N 1.237 121.466 120.200 0.048 0.000 2.321 123 E HA 0.209 4.559 4.350 0.001 0.000 0.281 123 E C -1.549 175.116 176.600 0.107 0.000 0.910 123 E CA -0.733 55.722 56.400 0.092 0.000 0.770 123 E CB 2.043 31.804 29.700 0.102 0.000 1.225 123 E HN -0.046 nan 8.360 nan 0.000 0.417 124 V N 0.469 120.474 119.914 0.151 0.000 2.960 124 V HA 0.810 4.931 4.120 0.001 0.000 0.315 124 V C -0.938 175.249 176.094 0.156 0.000 1.087 124 V CA -0.661 61.735 62.300 0.160 0.000 0.982 124 V CB 1.860 33.822 31.823 0.232 0.000 1.039 124 V HN 0.395 nan 8.190 nan 0.000 0.437 125 V N 4.291 124.287 119.914 0.137 0.000 2.487 125 V HA 0.567 4.688 4.120 0.001 0.000 0.298 125 V C -0.018 176.133 176.094 0.094 0.000 1.028 125 V CA -0.342 62.011 62.300 0.088 0.000 0.860 125 V CB 1.293 33.160 31.823 0.072 0.000 0.991 125 V HN 0.997 nan 8.190 nan 0.000 0.427 126 I N 2.268 122.798 120.570 -0.065 0.000 2.707 126 I HA 0.920 5.091 4.170 0.001 0.000 0.309 126 I C -0.865 175.132 176.117 -0.201 0.000 1.001 126 I CA -0.663 60.473 61.300 -0.274 0.000 1.129 126 I CB 2.070 39.581 38.000 -0.815 0.000 1.308 126 I HN 0.578 nan 8.210 nan 0.000 0.466 127 F N 1.395 121.258 119.950 -0.145 0.000 2.601 127 F HA 0.992 5.520 4.527 0.001 0.000 0.309 127 F C -0.215 175.855 175.800 0.450 0.000 1.089 127 F CA -0.557 57.515 58.000 0.120 0.000 0.940 127 F CB 1.277 40.415 39.000 0.231 0.000 1.273 127 F HN 0.800 nan 8.300 nan 0.000 0.450 128 G N -0.008 109.145 108.800 0.590 0.000 2.870 128 G HA2 0.878 4.838 3.960 0.001 0.000 0.299 128 G HA3 0.878 4.838 3.960 0.001 0.000 0.299 128 G C -2.154 172.957 174.900 0.352 0.000 1.324 128 G CA -0.637 44.755 45.100 0.486 0.000 0.808 128 G HN 1.305 nan 8.290 nan 0.000 0.535 129 A N -1.894 121.062 122.820 0.226 0.000 2.539 129 A HA 0.783 5.103 4.320 0.001 0.000 0.296 129 A C 0.360 177.995 177.584 0.085 0.000 1.073 129 A CA 0.361 52.450 52.037 0.087 0.000 0.700 129 A CB 1.422 20.463 19.000 0.069 0.000 1.296 129 A HN 1.994 nan 8.150 nan 0.000 0.405 130 A N 0.302 123.130 122.820 0.013 0.000 2.278 130 A HA 0.492 4.813 4.320 0.001 0.000 0.212 130 A C 0.961 178.564 177.584 0.033 0.000 1.213 130 A CA 1.021 53.080 52.037 0.037 0.000 0.840 130 A CB -0.380 18.620 19.000 0.001 0.000 0.866 130 A HN 1.471 nan 8.150 nan 0.000 0.489 131 S N -0.463 115.263 115.700 0.042 0.000 2.478 131 S HA 0.365 4.836 4.470 0.001 0.000 0.312 131 S C 0.623 175.297 174.600 0.124 0.000 1.094 131 S CA -0.586 57.662 58.200 0.080 0.000 1.081 131 S CB 0.833 64.091 63.200 0.097 0.000 1.007 131 S HN 0.311 nan 8.310 nan 0.000 0.475 132 E N 3.468 123.720 120.200 0.087 0.000 2.031 132 E HA -0.101 4.250 4.350 0.001 0.000 0.193 132 E C 1.762 178.397 176.600 0.057 0.000 0.994 132 E CA 1.065 57.503 56.400 0.065 0.000 0.800 132 E CB -0.356 29.366 29.700 0.037 0.000 0.752 132 E HN 0.644 nan 8.360 nan 0.000 0.447 133 L N 0.342 121.599 121.223 0.058 0.000 2.013 133 L HA -0.193 4.148 4.340 0.001 0.000 0.212 133 L C 2.371 179.214 176.870 -0.046 0.000 1.073 133 L CA 1.491 56.325 54.840 -0.010 0.000 0.753 133 L CB -0.828 41.248 42.059 0.028 0.000 0.890 133 L HN 0.091 nan 8.230 nan 0.000 0.432 134 F N -0.112 119.836 119.950 -0.004 0.000 2.095 134 F HA -0.274 4.253 4.527 0.001 0.000 0.298 134 F C 2.448 178.236 175.800 -0.020 0.000 1.104 134 F CA 2.114 60.134 58.000 0.033 0.000 1.232 134 F CB -0.476 38.563 39.000 0.066 0.000 0.987 134 F HN 0.041 nan 8.300 nan 0.000 0.475 135 T N 0.550 115.235 114.554 0.217 0.000 2.674 135 T HA -0.204 4.147 4.350 0.001 0.000 0.265 135 T C 1.982 176.665 174.700 -0.030 0.000 1.039 135 T CA 1.734 63.902 62.100 0.113 0.000 1.150 135 T CB -0.273 68.649 68.868 0.090 0.000 0.864 135 T HN 0.213 nan 8.240 nan 0.000 0.427 136 K N 1.013 121.378 120.400 -0.057 0.000 2.032 136 K HA -0.077 4.244 4.320 0.001 0.000 0.209 136 K C 2.347 178.855 176.600 -0.152 0.000 1.048 136 K CA 1.204 57.434 56.287 -0.096 0.000 0.927 136 K CB -0.162 32.285 32.500 -0.089 0.000 0.712 136 K HN 0.255 nan 8.250 nan 0.000 0.441 137 K N 0.425 120.679 120.400 -0.242 0.000 2.360 137 K HA -0.102 4.218 4.320 0.001 0.000 0.201 137 K C 1.318 177.778 176.600 -0.233 0.000 1.046 137 K CA 1.080 57.191 56.287 -0.294 0.000 0.945 137 K CB -0.001 32.182 32.500 -0.527 0.000 0.750 137 K HN 0.132 nan 8.250 nan 0.000 0.464 138 N N -0.153 118.417 118.700 -0.217 0.000 2.454 138 N HA 0.097 4.838 4.740 0.001 0.000 0.177 138 N C 1.128 176.573 175.510 -0.110 0.000 1.049 138 N CA 0.557 53.513 53.050 -0.156 0.000 0.887 138 N CB 0.640 39.039 38.487 -0.147 0.000 1.095 138 N HN 0.175 nan 8.380 nan 0.000 0.446 139 I N -4.682 115.832 120.570 -0.095 0.000 4.219 139 I HA 0.378 4.548 4.170 0.001 0.000 0.329 139 I C -0.840 175.226 176.117 -0.086 0.000 1.427 139 I CA -0.319 60.926 61.300 -0.091 0.000 1.151 139 I CB -0.145 37.810 38.000 -0.076 0.000 1.369 139 I HN -0.095 nan 8.210 nan 0.000 0.521 140 N N 1.893 120.540 118.700 -0.088 0.000 2.740 140 N HA -0.174 4.567 4.740 0.001 0.000 0.248 140 N C -0.204 175.268 175.510 -0.063 0.000 1.062 140 N CA 0.834 53.839 53.050 -0.075 0.000 0.704 140 N CB -0.956 37.491 38.487 -0.067 0.000 0.968 140 N HN 0.842 nan 8.380 nan 0.000 0.547 141 C N -2.561 116.702 119.300 -0.062 0.000 3.311 141 C HA 0.754 5.215 4.460 0.001 0.000 0.325 141 C C 0.700 175.665 174.990 -0.042 0.000 1.352 141 C CA -0.520 58.465 59.018 -0.054 0.000 1.308 141 C CB 1.227 28.926 27.740 -0.069 0.000 1.619 141 C HN 0.349 nan 8.230 nan 0.000 0.469 142 S N 0.790 116.473 115.700 -0.029 0.000 2.634 142 S HA 0.436 4.907 4.470 0.001 0.000 0.261 142 S C 1.041 175.643 174.600 0.002 0.000 1.271 142 S CA -0.450 57.746 58.200 -0.007 0.000 0.985 142 S CB 0.230 63.431 63.200 0.001 0.000 0.968 142 S HN 0.770 nan 8.310 nan 0.000 0.568 143 I N 0.446 121.039 120.570 0.039 0.000 2.163 143 I HA -0.198 3.972 4.170 0.001 0.000 0.243 143 I C 2.870 179.084 176.117 0.162 0.000 1.085 143 I CA 2.044 63.390 61.300 0.076 0.000 1.347 143 I CB -0.494 37.583 38.000 0.130 0.000 1.044 143 I HN 0.793 nan 8.210 nan 0.000 0.408 144 E N 1.415 121.704 120.200 0.147 0.000 2.051 144 E HA -0.250 4.101 4.350 0.001 0.000 0.192 144 E C 1.950 178.626 176.600 0.127 0.000 0.991 144 E CA 1.670 58.169 56.400 0.165 0.000 0.799 144 E CB -0.071 29.655 29.700 0.043 0.000 0.748 144 E HN 0.437 nan 8.360 nan 0.000 0.449 145 E N -0.306 119.910 120.200 0.025 0.000 2.153 145 E HA -0.149 4.202 4.350 0.001 0.000 0.194 145 E C 2.011 178.539 176.600 -0.120 0.000 0.988 145 E CA 1.174 57.553 56.400 -0.036 0.000 0.811 145 E CB -0.153 29.518 29.700 -0.048 0.000 0.746 145 E HN 0.374 nan 8.360 nan 0.000 0.466 146 S N 0.196 115.788 115.700 -0.180 0.000 2.442 146 S HA -0.139 4.332 4.470 0.001 0.000 0.236 146 S C 1.698 175.841 174.600 -0.761 0.000 1.007 146 S CA 0.627 58.577 58.200 -0.417 0.000 0.965 146 S CB -0.423 62.542 63.200 -0.391 0.000 0.773 146 S HN 0.169 nan 8.310 nan 0.000 0.504 147 F N 1.986 121.677 119.950 -0.432 0.000 2.259 147 F HA 0.083 4.611 4.527 0.001 0.000 0.298 147 F C 2.872 178.450 175.800 -0.370 0.000 1.088 147 F CA 1.006 58.745 58.000 -0.434 0.000 1.358 147 F CB -0.516 38.351 39.000 -0.221 0.000 1.040 147 F HN 0.208 nan 8.300 nan 0.000 0.505 148 Q N 0.090 119.820 119.800 -0.117 0.000 2.152 148 Q HA -0.245 4.095 4.340 0.001 0.000 0.206 148 Q C 2.184 178.098 176.000 -0.144 0.000 0.985 148 Q CA 1.496 57.244 55.803 -0.091 0.000 0.863 148 Q CB -0.280 28.411 28.738 -0.078 0.000 0.904 148 Q HN 0.422 nan 8.270 nan 0.000 0.422 149 R N -0.527 119.782 120.500 -0.320 0.000 2.152 149 R HA -0.114 4.227 4.340 0.001 0.000 0.232 149 R C 1.850 178.094 176.300 -0.093 0.000 1.117 149 R CA 1.245 57.178 56.100 -0.279 0.000 0.981 149 R CB -0.093 29.939 30.300 -0.447 0.000 0.870 149 R HN 0.321 nan 8.270 nan 0.000 0.451 150 F N 0.103 120.039 119.950 -0.023 0.000 2.262 150 F HA -0.052 4.476 4.527 0.001 0.000 0.292 150 F C 2.038 177.826 175.800 -0.020 0.000 1.081 150 F CA -0.247 57.749 58.000 -0.007 0.000 1.355 150 F CB -0.102 38.938 39.000 0.066 0.000 1.069 150 F HN -0.069 nan 8.300 nan 0.000 0.506 151 D N 1.224 121.725 120.400 0.168 0.000 2.248 151 D HA -0.310 4.330 4.640 0.001 0.000 0.189 151 D C 2.245 178.555 176.300 0.018 0.000 1.011 151 D CA 1.951 55.998 54.000 0.077 0.000 0.868 151 D CB -0.359 40.464 40.800 0.038 0.000 0.931 151 D HN 0.313 nan 8.370 nan 0.000 0.449 152 A N 0.728 123.547 122.820 -0.002 0.000 1.877 152 A HA -0.156 4.164 4.320 0.001 0.000 0.216 152 A C 2.477 179.972 177.584 -0.149 0.000 1.186 152 A CA 1.101 53.108 52.037 -0.048 0.000 0.620 152 A CB -0.713 18.269 19.000 -0.029 0.000 0.822 152 A HN 0.232 nan 8.150 nan 0.000 0.443 153 I N -0.396 120.066 120.570 -0.180 0.000 2.127 153 I HA -0.295 3.875 4.170 0.001 0.000 0.241 153 I C 2.476 178.326 176.117 -0.445 0.000 1.075 153 I CA 1.405 62.411 61.300 -0.490 0.000 1.334 153 I CB -0.478 37.358 38.000 -0.272 0.000 1.040 153 I HN 0.301 nan 8.210 nan 0.000 0.405 154 L N 0.488 121.619 121.223 -0.152 0.000 2.043 154 L HA -0.262 4.079 4.340 0.001 0.000 0.212 154 L C 2.596 179.421 176.870 -0.074 0.000 1.075 154 L CA 1.720 56.520 54.840 -0.068 0.000 0.752 154 L CB -0.506 41.576 42.059 0.037 0.000 0.891 154 L HN 0.228 nan 8.230 nan 0.000 0.432 155 K N -0.430 119.924 120.400 -0.075 0.000 2.062 155 K HA -0.058 4.263 4.320 0.001 0.000 0.205 155 K C 2.249 178.812 176.600 -0.061 0.000 1.051 155 K CA 1.133 57.391 56.287 -0.049 0.000 0.941 155 K CB -0.256 32.224 32.500 -0.033 0.000 0.719 155 K HN 0.256 nan 8.250 nan 0.000 0.440 156 A N 1.818 124.559 122.820 -0.132 0.000 1.877 156 A HA -0.135 4.186 4.320 0.001 0.000 0.216 156 A C 2.439 180.027 177.584 0.007 0.000 1.186 156 A CA 1.910 53.896 52.037 -0.086 0.000 0.620 156 A CB -0.875 18.022 19.000 -0.172 0.000 0.822 156 A HN 0.317 nan 8.150 nan 0.000 0.443 157 A N -0.820 121.941 122.820 -0.098 0.000 1.940 157 A HA -0.255 4.066 4.320 0.001 0.000 0.219 157 A C 2.131 179.789 177.584 0.123 0.000 1.176 157 A CA 1.831 53.984 52.037 0.193 0.000 0.631 157 A CB -0.583 18.500 19.000 0.139 0.000 0.814 157 A HN 0.683 nan 8.150 nan 0.000 0.446 158 Q N -0.618 119.212 119.800 0.049 0.000 2.079 158 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 158 Q C 2.304 178.329 176.000 0.043 0.000 0.974 158 Q CA 1.573 57.401 55.803 0.041 0.000 0.840 158 Q CB -0.156 28.593 28.738 0.019 0.000 0.898 158 Q HN 0.627 nan 8.270 nan 0.000 0.430 159 S N 0.215 115.940 115.700 0.042 0.000 2.474 159 S HA -0.047 4.424 4.470 0.001 0.000 0.235 159 S C 1.465 176.099 174.600 0.056 0.000 0.997 159 S CA 0.879 59.103 58.200 0.041 0.000 0.949 159 S CB 0.094 63.316 63.200 0.037 0.000 0.766 159 S HN 0.407 nan 8.310 nan 0.000 0.517 160 A N 0.811 123.681 122.820 0.083 0.000 2.470 160 A HA 0.364 4.685 4.320 0.001 0.000 0.251 160 A C 0.479 178.102 177.584 0.065 0.000 1.245 160 A CA -0.400 51.687 52.037 0.083 0.000 0.932 160 A CB -0.351 18.726 19.000 0.127 0.000 1.037 160 A HN 0.524 nan 8.150 nan 0.000 0.522 161 N N -0.579 118.156 118.700 0.058 0.000 2.735 161 N HA -0.140 4.600 4.740 0.001 0.000 0.248 161 N C -0.765 174.773 175.510 0.047 0.000 1.083 161 N CA 0.501 53.575 53.050 0.040 0.000 0.703 161 N CB -1.030 37.470 38.487 0.023 0.000 1.005 161 N HN 0.542 nan 8.380 nan 0.000 0.550 162 I N 0.719 121.342 120.570 0.087 0.000 2.377 162 I HA 0.186 4.357 4.170 0.001 0.000 0.293 162 I C 0.567 176.754 176.117 0.116 0.000 0.987 162 I CA -0.398 60.964 61.300 0.103 0.000 1.185 162 I CB 1.709 39.809 38.000 0.166 0.000 1.341 162 I HN -0.008 nan 8.210 nan 0.000 0.455 163 S N 4.525 120.271 115.700 0.077 0.000 2.580 163 S HA 0.404 4.875 4.470 0.001 0.000 0.274 163 S C -0.246 174.486 174.600 0.219 0.000 1.329 163 S CA -0.515 57.744 58.200 0.097 0.000 1.036 163 S CB 1.251 64.403 63.200 -0.081 0.000 0.919 163 S HN 0.325 nan 8.310 nan 0.000 0.515 164 V N 3.585 123.681 119.914 0.304 0.000 2.531 164 V HA 0.488 4.608 4.120 0.001 0.000 0.301 164 V C -0.001 176.220 176.094 0.211 0.000 1.034 164 V CA -0.802 61.641 62.300 0.238 0.000 0.865 164 V CB 1.643 33.555 31.823 0.148 0.000 0.995 164 V HN 0.759 nan 8.190 nan 0.000 0.424 165 R N 2.343 122.902 120.500 0.099 0.000 2.460 165 R HA 0.706 5.047 4.340 0.001 0.000 0.303 165 R C 0.213 176.420 176.300 -0.156 0.000 0.968 165 R CA -0.224 55.813 56.100 -0.104 0.000 0.889 165 R CB 1.682 31.948 30.300 -0.057 0.000 1.123 165 R HN 0.924 nan 8.270 nan 0.000 0.455 166 G N 1.815 110.457 108.800 -0.263 0.000 2.437 166 G HA2 0.345 4.306 3.960 0.001 0.000 0.319 166 G HA3 0.345 4.306 3.960 0.001 0.000 0.319 166 G C -1.910 172.773 174.900 -0.361 0.000 1.158 166 G CA -0.298 44.483 45.100 -0.531 0.000 0.899 166 G HN 0.605 nan 8.290 nan 0.000 0.502 167 Y N 0.478 120.402 120.300 -0.627 0.000 2.433 167 Y HA 0.506 5.057 4.550 0.001 0.000 0.337 167 Y C -1.186 174.607 175.900 -0.178 0.000 1.026 167 Y CA -0.862 57.083 58.100 -0.258 0.000 1.037 167 Y CB 2.181 40.606 38.460 -0.059 0.000 1.245 167 Y HN 0.436 nan 8.280 nan 0.000 0.443 168 V N 6.254 125.780 119.914 -0.647 0.000 2.376 168 V HA 0.392 4.513 4.120 0.001 0.000 0.287 168 V C -0.276 175.462 176.094 -0.594 0.000 1.015 168 V CA -0.521 61.576 62.300 -0.338 0.000 0.834 168 V CB 1.172 32.943 31.823 -0.086 0.000 1.001 168 V HN 0.846 nan 8.190 nan 0.000 0.428 169 S N 2.348 117.814 115.700 -0.390 0.000 2.669 169 S HA 0.397 4.867 4.470 0.001 0.000 0.270 169 S C 0.699 175.080 174.600 -0.365 0.000 1.225 169 S CA 0.061 58.037 58.200 -0.373 0.000 0.991 169 S CB 1.155 64.221 63.200 -0.222 0.000 0.987 169 S HN 1.165 nan 8.310 nan 0.000 0.552 170 C N -0.632 118.439 119.300 -0.382 0.000 4.392 170 C HA -0.162 4.298 4.460 0.001 0.000 0.280 170 C C 2.054 176.929 174.990 -0.192 0.000 1.381 170 C CA 0.267 59.098 59.018 -0.312 0.000 1.871 170 C CB -2.998 24.530 27.740 -0.355 0.000 1.323 170 C HN 1.118 nan 8.230 nan 0.000 0.772 171 A N -0.582 122.128 122.820 -0.184 0.000 2.019 171 A HA 0.066 4.387 4.320 0.001 0.000 0.219 171 A C 1.571 179.097 177.584 -0.097 0.000 1.164 171 A CA 1.936 53.897 52.037 -0.127 0.000 0.644 171 A CB -0.177 18.742 19.000 -0.135 0.000 0.805 171 A HN 0.785 nan 8.150 nan 0.000 0.449 172 L N -1.578 119.583 121.223 -0.104 0.000 2.857 172 L HA 0.458 4.798 4.340 0.001 0.000 0.249 172 L C 0.674 177.489 176.870 -0.091 0.000 1.172 172 L CA 0.203 54.993 54.840 -0.083 0.000 0.980 172 L CB 0.042 42.058 42.059 -0.072 0.000 1.299 172 L HN 0.480 nan 8.230 nan 0.000 0.535 173 G N -0.472 108.266 108.800 -0.103 0.000 2.321 173 G HA2 0.077 4.038 3.960 0.001 0.000 0.339 173 G HA3 0.077 4.038 3.960 0.001 0.000 0.339 173 G C -1.904 172.923 174.900 -0.122 0.000 1.518 173 G CA -0.620 44.421 45.100 -0.098 0.000 0.994 173 G HN -0.069 nan 8.290 nan 0.000 0.668 174 C N 3.084 122.329 119.300 -0.092 0.000 2.507 174 C HA 0.880 5.341 4.460 0.001 0.000 0.319 174 C C -0.976 173.962 174.990 -0.087 0.000 1.208 174 C CA -1.606 57.358 59.018 -0.089 0.000 1.619 174 C CB 1.716 29.456 27.740 0.001 0.000 2.230 174 C HN 0.661 nan 8.230 nan 0.000 0.492 175 P HA -0.047 nan 4.420 nan 0.000 0.223 175 P C 0.536 177.652 177.300 -0.306 0.000 1.151 175 P CA 1.519 64.460 63.100 -0.266 0.000 0.787 175 P CB 0.151 31.620 31.700 -0.386 0.000 0.788 176 Y N 0.574 120.909 120.300 0.059 0.000 2.314 176 Y HA 0.134 4.685 4.550 0.001 0.000 0.294 176 Y C 2.585 178.503 175.900 0.031 0.000 1.139 176 Y CA 0.463 58.592 58.100 0.048 0.000 1.162 176 Y CB -0.323 38.168 38.460 0.051 0.000 1.121 176 Y HN -0.114 nan 8.280 nan 0.000 0.529 177 E N -0.027 120.284 120.200 0.186 0.000 2.385 177 E HA 0.194 4.545 4.350 0.001 0.000 0.194 177 E C 1.263 177.891 176.600 0.046 0.000 1.013 177 E CA 0.503 56.963 56.400 0.100 0.000 0.866 177 E CB 0.255 30.006 29.700 0.084 0.000 0.832 177 E HN 0.519 nan 8.360 nan 0.000 0.500 178 G N 2.082 110.896 108.800 0.022 0.000 2.554 178 G HA2 -0.311 3.650 3.960 0.001 0.000 0.253 178 G HA3 -0.311 3.650 3.960 0.001 0.000 0.253 178 G C -0.451 174.434 174.900 -0.025 0.000 1.172 178 G CA -0.278 44.815 45.100 -0.011 0.000 0.950 178 G HN 0.145 nan 8.290 nan 0.000 0.557 179 K N 0.657 121.042 120.400 -0.025 0.000 2.485 179 K HA 0.363 4.684 4.320 0.001 0.000 0.277 179 K C 0.060 176.647 176.600 -0.023 0.000 0.990 179 K CA 0.260 56.528 56.287 -0.031 0.000 0.994 179 K CB 0.431 32.915 32.500 -0.028 0.000 0.906 179 K HN 0.331 nan 8.250 nan 0.000 0.488 180 I N 1.766 122.317 120.570 -0.032 0.000 2.433 180 I HA 0.055 4.226 4.170 0.001 0.000 0.292 180 I C 0.429 176.532 176.117 -0.023 0.000 1.001 180 I CA -0.445 60.840 61.300 -0.026 0.000 1.119 180 I CB 1.559 39.535 38.000 -0.040 0.000 1.289 180 I HN 0.569 nan 8.210 nan 0.000 0.438 181 S N 7.571 123.264 115.700 -0.013 0.000 2.533 181 S HA 0.203 4.674 4.470 0.001 0.000 0.282 181 S C -1.514 173.078 174.600 -0.013 0.000 1.304 181 S CA -0.658 57.535 58.200 -0.012 0.000 1.063 181 S CB 0.913 64.110 63.200 -0.006 0.000 0.881 181 S HN 0.376 nan 8.310 nan 0.000 0.493 182 P HA -0.083 nan 4.420 nan 0.000 0.215 182 P C 1.502 178.796 177.300 -0.010 0.000 1.157 182 P CA 1.811 64.902 63.100 -0.016 0.000 0.868 182 P CB -0.095 31.595 31.700 -0.017 0.000 0.788 183 A N -0.354 122.461 122.820 -0.008 0.000 1.917 183 A HA -0.286 4.035 4.320 0.001 0.000 0.219 183 A C 2.268 179.852 177.584 0.001 0.000 1.182 183 A CA 2.411 54.445 52.037 -0.005 0.000 0.633 183 A CB -1.201 17.796 19.000 -0.005 0.000 0.819 183 A HN 0.072 nan 8.150 nan 0.000 0.448 184 K N -0.304 120.098 120.400 0.004 0.000 2.057 184 K HA -0.029 4.291 4.320 0.001 0.000 0.206 184 K C 1.668 178.283 176.600 0.025 0.000 1.050 184 K CA 1.668 57.964 56.287 0.014 0.000 0.935 184 K CB -0.584 31.925 32.500 0.015 0.000 0.715 184 K HN 0.214 nan 8.250 nan 0.000 0.439 185 V N 0.881 120.803 119.914 0.013 0.000 2.407 185 V HA -0.200 3.921 4.120 0.001 0.000 0.248 185 V C 2.324 178.437 176.094 0.031 0.000 1.055 185 V CA 1.876 64.188 62.300 0.019 0.000 1.049 185 V CB -0.899 30.918 31.823 -0.010 0.000 0.662 185 V HN 0.444 nan 8.190 nan 0.000 0.455 186 A N -0.223 122.606 122.820 0.015 0.000 1.933 186 A HA -0.263 4.057 4.320 0.001 0.000 0.218 186 A C 2.310 179.909 177.584 0.024 0.000 1.175 186 A CA 1.929 53.973 52.037 0.012 0.000 0.628 186 A CB -0.465 18.534 19.000 -0.003 0.000 0.814 186 A HN 0.640 nan 8.150 nan 0.000 0.444 187 E N 0.293 120.505 120.200 0.020 0.000 2.051 187 E HA -0.158 4.192 4.350 0.001 0.000 0.192 187 E C 1.989 178.600 176.600 0.017 0.000 0.991 187 E CA 2.004 58.408 56.400 0.007 0.000 0.799 187 E CB -0.242 29.456 29.700 -0.003 0.000 0.748 187 E HN 0.523 nan 8.360 nan 0.000 0.449 188 V N -1.003 118.961 119.914 0.084 0.000 2.427 188 V HA -0.152 3.969 4.120 0.001 0.000 0.248 188 V C 2.198 178.465 176.094 0.288 0.000 1.051 188 V CA 2.003 64.417 62.300 0.190 0.000 1.048 188 V CB -1.072 30.923 31.823 0.287 0.000 0.666 188 V HN 0.160 nan 8.190 nan 0.000 0.456 189 T N 0.368 115.067 114.554 0.241 0.000 2.777 189 T HA -0.134 4.216 4.350 0.001 0.000 0.266 189 T C 1.861 176.707 174.700 0.242 0.000 1.040 189 T CA 1.985 64.249 62.100 0.274 0.000 1.141 189 T CB -0.319 68.621 68.868 0.118 0.000 0.868 189 T HN 0.506 nan 8.240 nan 0.000 0.444 190 K N 1.824 122.303 120.400 0.132 0.000 2.032 190 K HA -0.112 4.209 4.320 0.001 0.000 0.209 190 K C 2.179 178.850 176.600 0.118 0.000 1.048 190 K CA 1.585 57.945 56.287 0.123 0.000 0.927 190 K CB -0.355 32.173 32.500 0.048 0.000 0.712 190 K HN 0.082 nan 8.250 nan 0.000 0.441 191 K N -0.091 120.290 120.400 -0.032 0.000 2.009 191 K HA -0.082 4.239 4.320 0.001 0.000 0.210 191 K C 1.971 178.516 176.600 -0.091 0.000 1.049 191 K CA 1.920 58.048 56.287 -0.264 0.000 0.929 191 K CB -0.772 31.248 32.500 -0.799 0.000 0.714 191 K HN 0.236 nan 8.250 nan 0.000 0.440 192 F N -0.711 119.342 119.950 0.171 0.000 2.095 192 F HA -0.242 4.285 4.527 0.001 0.000 0.298 192 F C 2.282 178.183 175.800 0.168 0.000 1.104 192 F CA 1.700 59.858 58.000 0.263 0.000 1.232 192 F CB -0.484 38.673 39.000 0.263 0.000 0.987 192 F HN 0.157 nan 8.300 nan 0.000 0.475 193 Y N 0.864 121.307 120.300 0.238 0.000 2.145 193 Y HA -0.321 4.230 4.550 0.001 0.000 0.286 193 Y C 2.690 178.642 175.900 0.087 0.000 1.145 193 Y CA 1.757 59.932 58.100 0.126 0.000 1.148 193 Y CB -0.433 38.076 38.460 0.082 0.000 0.981 193 Y HN 0.066 nan 8.280 nan 0.000 0.507 194 S N -0.467 115.242 115.700 0.014 0.000 2.481 194 S HA -0.142 4.329 4.470 0.001 0.000 0.231 194 S C 1.753 176.304 174.600 -0.081 0.000 0.996 194 S CA 1.071 59.207 58.200 -0.107 0.000 0.942 194 S CB -0.495 62.691 63.200 -0.023 0.000 0.768 194 S HN 0.557 nan 8.310 nan 0.000 0.520 195 M N 0.759 120.352 119.600 -0.012 0.000 2.492 195 M HA 0.173 4.654 4.480 0.001 0.000 0.262 195 M C 1.699 178.017 176.300 0.029 0.000 1.090 195 M CA 1.005 56.320 55.300 0.025 0.000 1.110 195 M CB 0.063 32.730 32.600 0.110 0.000 1.407 195 M HN 0.697 nan 8.290 nan 0.000 0.470 196 G N -0.769 108.029 108.800 -0.004 0.000 2.273 196 G HA2 -0.149 3.812 3.960 0.001 0.000 0.162 196 G HA3 -0.149 3.812 3.960 0.001 0.000 0.162 196 G C -0.090 174.844 174.900 0.056 0.000 1.006 196 G CA -0.742 44.357 45.100 -0.002 0.000 0.704 196 G HN 0.376 nan 8.290 nan 0.000 0.487 197 C N 2.336 121.695 119.300 0.099 0.000 2.648 197 C HA 0.409 4.870 4.460 0.001 0.000 0.415 197 C C 1.877 176.934 174.990 0.113 0.000 1.366 197 C CA 0.498 59.581 59.018 0.109 0.000 1.756 197 C CB -1.408 26.395 27.740 0.106 0.000 2.549 197 C HN 0.566 nan 8.230 nan 0.000 0.597 198 Y N 0.880 121.235 120.300 0.091 0.000 2.516 198 Y HA 0.190 4.740 4.550 0.001 0.000 0.291 198 Y C 0.672 176.677 175.900 0.174 0.000 1.131 198 Y CA 0.605 58.777 58.100 0.119 0.000 1.281 198 Y CB -0.110 38.396 38.460 0.076 0.000 1.013 198 Y HN 0.742 nan 8.280 nan 0.000 0.554 199 E N 0.356 120.153 120.200 -0.672 0.000 2.352 199 E HA 0.538 4.889 4.350 0.001 0.000 0.280 199 E C -2.126 174.288 176.600 -0.311 0.000 0.930 199 E CA -0.960 55.140 56.400 -0.500 0.000 0.765 199 E CB 1.620 30.831 29.700 -0.816 0.000 1.219 199 E HN 0.142 nan 8.360 nan 0.000 0.434 200 I N 2.245 122.722 120.570 -0.155 0.000 2.498 200 I HA 0.286 4.456 4.170 0.001 0.000 0.290 200 I C -0.389 175.672 176.117 -0.094 0.000 1.032 200 I CA -0.496 60.727 61.300 -0.128 0.000 1.073 200 I CB 2.026 39.997 38.000 -0.048 0.000 1.251 200 I HN 0.330 nan 8.210 nan 0.000 0.426 201 S N 6.496 122.155 115.700 -0.068 0.000 2.429 201 S HA 0.663 5.133 4.470 0.001 0.000 0.302 201 S C -0.510 174.012 174.600 -0.129 0.000 1.115 201 S CA -0.598 57.602 58.200 0.001 0.000 1.095 201 S CB 0.269 63.572 63.200 0.172 0.000 0.987 201 S HN 0.479 nan 8.310 nan 0.000 0.474 202 L N 4.956 126.116 121.223 -0.105 0.000 2.281 202 L HA 0.529 4.870 4.340 0.001 0.000 0.285 202 L C 1.001 177.774 176.870 -0.162 0.000 1.074 202 L CA -0.547 54.189 54.840 -0.173 0.000 0.817 202 L CB 0.694 42.699 42.059 -0.089 0.000 1.168 202 L HN 0.723 nan 8.230 nan 0.000 0.434 203 G N 0.958 109.552 108.800 -0.343 0.000 2.420 203 G HA2 0.402 4.363 3.960 0.001 0.000 0.331 203 G HA3 0.402 4.363 3.960 0.001 0.000 0.331 203 G C -1.124 173.675 174.900 -0.169 0.000 1.168 203 G CA -0.183 44.804 45.100 -0.188 0.000 0.936 203 G HN 0.573 nan 8.290 nan 0.000 0.479 204 D N 1.008 121.337 120.400 -0.120 0.000 2.607 204 D HA 0.159 4.800 4.640 0.001 0.000 0.318 204 D C 1.821 178.035 176.300 -0.143 0.000 1.212 204 D CA -0.118 53.815 54.000 -0.112 0.000 0.861 204 D CB 0.344 41.114 40.800 -0.049 0.000 1.064 204 D HN 0.298 nan 8.370 nan 0.000 0.500 205 T N -0.847 113.547 114.554 -0.267 0.000 2.833 205 T HA -0.175 4.176 4.350 0.001 0.000 0.269 205 T C 2.041 176.470 174.700 -0.451 0.000 1.054 205 T CA 1.114 62.852 62.100 -0.603 0.000 1.135 205 T CB -0.474 68.136 68.868 -0.430 0.000 0.869 205 T HN 0.515 nan 8.240 nan 0.000 0.466 206 I N -1.391 119.071 120.570 -0.179 0.000 3.251 206 I HA 0.435 4.605 4.170 0.001 0.000 0.277 206 I C 1.815 177.991 176.117 0.097 0.000 1.268 206 I CA 0.342 61.626 61.300 -0.028 0.000 1.449 206 I CB -1.124 36.869 38.000 -0.011 0.000 1.083 206 I HN 0.382 nan 8.210 nan 0.000 0.464 207 G N 2.262 111.097 108.800 0.058 0.000 2.198 207 G HA2 -0.282 3.678 3.960 0.001 0.000 0.260 207 G HA3 -0.282 3.678 3.960 0.001 0.000 0.260 207 G C 0.776 175.752 174.900 0.127 0.000 1.025 207 G CA 0.616 45.809 45.100 0.155 0.000 0.769 207 G HN 0.777 nan 8.290 nan 0.000 0.507 208 V N -1.937 117.935 119.914 -0.070 0.000 3.573 208 V HA 0.526 4.646 4.120 0.001 0.000 0.270 208 V C 1.570 177.538 176.094 -0.210 0.000 1.221 208 V CA 0.827 62.934 62.300 -0.321 0.000 1.163 208 V CB -0.407 31.227 31.823 -0.316 0.000 0.847 208 V HN 1.098 nan 8.190 nan 0.000 0.468 209 G N 1.267 110.006 108.800 -0.102 0.000 2.527 209 G HA2 0.494 4.455 3.960 0.001 0.000 0.248 209 G HA3 0.494 4.455 3.960 0.001 0.000 0.248 209 G C -0.004 174.865 174.900 -0.052 0.000 1.231 209 G CA 0.607 45.663 45.100 -0.074 0.000 0.838 209 G HN 0.732 nan 8.290 nan 0.000 0.570 210 T N -0.515 114.012 114.554 -0.046 0.000 2.901 210 T HA 0.556 4.906 4.350 0.001 0.000 0.293 210 T C -1.993 172.695 174.700 -0.020 0.000 1.084 210 T CA -1.621 60.462 62.100 -0.028 0.000 1.008 210 T CB 2.323 71.170 68.868 -0.034 0.000 1.170 210 T HN 0.148 nan 8.240 nan 0.000 0.509 211 P HA -0.172 nan 4.420 nan 0.000 0.219 211 P C 1.783 179.076 177.300 -0.012 0.000 1.158 211 P CA 2.002 65.098 63.100 -0.007 0.000 0.895 211 P CB -0.385 31.314 31.700 -0.003 0.000 0.792 212 G N -0.498 108.293 108.800 -0.015 0.000 2.421 212 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 212 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 212 G C 1.415 176.303 174.900 -0.021 0.000 1.171 212 G CA 0.594 45.684 45.100 -0.017 0.000 0.775 212 G HN 0.148 nan 8.290 nan 0.000 0.543 213 I N 0.658 121.212 120.570 -0.027 0.000 2.208 213 I HA -0.146 4.025 4.170 0.001 0.000 0.245 213 I C 2.617 178.716 176.117 -0.029 0.000 1.097 213 I CA 1.386 62.666 61.300 -0.032 0.000 1.363 213 I CB -0.974 37.000 38.000 -0.043 0.000 1.051 213 I HN 0.241 nan 8.210 nan 0.000 0.413 214 M N 1.210 120.795 119.600 -0.025 0.000 2.086 214 M HA -0.217 4.264 4.480 0.001 0.000 0.261 214 M C 2.252 178.541 176.300 -0.019 0.000 1.067 214 M CA 1.881 57.168 55.300 -0.021 0.000 1.116 214 M CB -0.585 32.008 32.600 -0.013 0.000 1.348 214 M HN 0.046 nan 8.290 nan 0.000 0.407 215 K N -0.222 120.169 120.400 -0.016 0.000 1.991 215 K HA -0.217 4.103 4.320 0.001 0.000 0.212 215 K C 1.607 178.197 176.600 -0.017 0.000 1.049 215 K CA 2.145 58.424 56.287 -0.014 0.000 0.932 215 K CB -0.397 32.096 32.500 -0.012 0.000 0.717 215 K HN 0.379 nan 8.250 nan 0.000 0.441 216 D N 0.566 120.955 120.400 -0.018 0.000 2.123 216 D HA -0.229 4.411 4.640 0.001 0.000 0.196 216 D C 1.859 178.146 176.300 -0.020 0.000 0.992 216 D CA 1.074 55.063 54.000 -0.018 0.000 0.833 216 D CB -0.195 40.594 40.800 -0.019 0.000 0.954 216 D HN 0.279 nan 8.370 nan 0.000 0.455 217 M N 0.532 120.118 119.600 -0.024 0.000 2.067 217 M HA -0.121 4.360 4.480 0.001 0.000 0.260 217 M C 2.202 178.487 176.300 -0.025 0.000 1.069 217 M CA 1.185 56.469 55.300 -0.026 0.000 1.117 217 M CB -0.595 31.986 32.600 -0.033 0.000 1.334 217 M HN 0.004 nan 8.290 nan 0.000 0.407 218 L N -0.527 120.682 121.223 -0.025 0.000 2.046 218 L HA -0.215 4.126 4.340 0.001 0.000 0.208 218 L C 2.697 179.552 176.870 -0.025 0.000 1.077 218 L CA 1.533 56.358 54.840 -0.025 0.000 0.747 218 L CB -0.902 41.144 42.059 -0.021 0.000 0.896 218 L HN 0.416 nan 8.230 nan 0.000 0.432 219 S N -0.240 115.447 115.700 -0.021 0.000 2.370 219 S HA -0.234 4.237 4.470 0.001 0.000 0.226 219 S C 2.091 176.679 174.600 -0.021 0.000 1.033 219 S CA 1.463 59.651 58.200 -0.019 0.000 1.011 219 S CB -0.081 63.109 63.200 -0.016 0.000 0.852 219 S HN 0.456 nan 8.310 nan 0.000 0.457 220 A N 0.607 123.415 122.820 -0.020 0.000 1.898 220 A HA 0.052 4.372 4.320 0.001 0.000 0.216 220 A C 2.348 179.919 177.584 -0.023 0.000 1.181 220 A CA 1.603 53.629 52.037 -0.019 0.000 0.620 220 A CB -0.976 18.014 19.000 -0.016 0.000 0.819 220 A HN 0.457 nan 8.150 nan 0.000 0.442 221 V N 0.074 119.972 119.914 -0.026 0.000 2.407 221 V HA -0.312 3.809 4.120 0.001 0.000 0.248 221 V C 2.565 178.628 176.094 -0.051 0.000 1.055 221 V CA 2.209 64.489 62.300 -0.034 0.000 1.049 221 V CB -0.774 31.028 31.823 -0.035 0.000 0.662 221 V HN 0.576 nan 8.190 nan 0.000 0.455 222 M N -0.710 118.861 119.600 -0.047 0.000 2.446 222 M HA -0.162 4.318 4.480 0.001 0.000 0.263 222 M C 2.256 178.527 176.300 -0.049 0.000 1.066 222 M CA 1.229 56.496 55.300 -0.054 0.000 1.087 222 M CB -0.325 32.251 32.600 -0.040 0.000 1.406 222 M HN 0.363 nan 8.290 nan 0.000 0.459 223 Q N 0.409 120.186 119.800 -0.037 0.000 2.079 223 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 223 Q C 1.675 177.656 176.000 -0.031 0.000 0.974 223 Q CA 1.272 57.059 55.803 -0.028 0.000 0.840 223 Q CB -0.216 28.510 28.738 -0.020 0.000 0.898 223 Q HN 0.575 nan 8.270 nan 0.000 0.430 224 E N -0.074 120.103 120.200 -0.038 0.000 2.364 224 E HA 0.108 4.459 4.350 0.001 0.000 0.196 224 E C 0.128 176.679 176.600 -0.081 0.000 0.990 224 E CA 0.134 56.513 56.400 -0.034 0.000 0.886 224 E CB 1.028 30.719 29.700 -0.015 0.000 0.866 224 E HN 0.010 nan 8.360 nan 0.000 0.493 225 V N 4.214 124.036 119.914 -0.153 0.000 2.540 225 V HA 0.234 4.354 4.120 0.001 0.000 0.302 225 V C -2.382 173.536 176.094 -0.293 0.000 1.035 225 V CA -2.099 59.990 62.300 -0.352 0.000 0.873 225 V CB 1.979 33.566 31.823 -0.393 0.000 0.992 225 V HN -0.024 nan 8.190 nan 0.000 0.428 226 P HA -0.005 nan 4.420 nan 0.000 0.262 226 P C 0.788 178.004 177.300 -0.140 0.000 1.182 226 P CA -0.091 62.911 63.100 -0.164 0.000 0.761 226 P CB 0.994 32.639 31.700 -0.093 0.000 0.795 227 L N 4.722 125.899 121.223 -0.077 0.000 2.051 227 L HA -0.245 4.096 4.340 0.001 0.000 0.214 227 L C 2.384 179.231 176.870 -0.037 0.000 1.076 227 L CA 2.526 57.333 54.840 -0.054 0.000 0.758 227 L CB -1.591 40.450 42.059 -0.030 0.000 0.890 227 L HN 0.507 nan 8.230 nan 0.000 0.433 228 A N -1.313 121.497 122.820 -0.016 0.000 2.121 228 A HA 0.076 4.396 4.320 0.001 0.000 0.218 228 A C 2.176 179.772 177.584 0.021 0.000 1.154 228 A CA 1.230 53.275 52.037 0.014 0.000 0.679 228 A CB -0.822 18.201 19.000 0.039 0.000 0.795 228 A HN 0.508 nan 8.150 nan 0.000 0.458 229 A N -1.270 121.539 122.820 -0.018 0.000 2.251 229 A HA 0.492 4.812 4.320 0.001 0.000 0.209 229 A C 0.319 177.864 177.584 -0.065 0.000 1.187 229 A CA 0.071 52.096 52.037 -0.019 0.000 0.823 229 A CB -0.158 18.814 19.000 -0.046 0.000 0.846 229 A HN 0.300 nan 8.150 nan 0.000 0.486 230 L N -0.468 120.720 121.223 -0.059 0.000 2.334 230 L HA 0.798 5.139 4.340 0.001 0.000 0.275 230 L C 0.281 177.132 176.870 -0.031 0.000 1.036 230 L CA -0.505 54.302 54.840 -0.055 0.000 0.807 230 L CB 1.236 43.261 42.059 -0.056 0.000 1.231 230 L HN 0.234 nan 8.230 nan 0.000 0.438 231 A N 1.595 124.399 122.820 -0.026 0.000 2.606 231 A HA 0.856 5.177 4.320 0.001 0.000 0.293 231 A C -1.227 176.367 177.584 0.017 0.000 1.082 231 A CA -0.442 51.594 52.037 -0.000 0.000 0.685 231 A CB 1.831 20.833 19.000 0.003 0.000 1.284 231 A HN 0.668 nan 8.150 nan 0.000 0.408 232 V N -1.063 118.877 119.914 0.045 0.000 2.864 232 V HA 0.795 4.916 4.120 0.001 0.000 0.314 232 V C -0.408 175.785 176.094 0.165 0.000 1.073 232 V CA -0.449 61.894 62.300 0.072 0.000 0.956 232 V CB 1.743 33.593 31.823 0.044 0.000 1.023 232 V HN 1.144 nan 8.190 nan 0.000 0.435 233 H N 2.301 121.414 119.070 0.073 0.000 2.917 233 H HA 0.527 5.083 4.556 0.001 0.000 0.279 233 H C -1.419 173.996 175.328 0.145 0.000 1.211 233 H CA -0.525 55.600 56.048 0.128 0.000 1.534 233 H CB 1.170 31.089 29.762 0.261 0.000 1.581 233 H HN 0.940 nan 8.280 nan 0.000 0.510 234 C N 4.610 124.017 119.300 0.178 0.000 2.330 234 C HA 0.323 4.784 4.460 0.001 0.000 0.344 234 C C 0.536 175.578 174.990 0.088 0.000 1.273 234 C CA -0.602 58.471 59.018 0.092 0.000 1.879 234 C CB 0.161 27.945 27.740 0.074 0.000 2.376 234 C HN 0.782 nan 8.230 nan 0.000 0.534 235 H N 0.906 119.951 119.070 -0.042 0.000 2.482 235 H HA 0.107 4.664 4.556 0.001 0.000 0.344 235 H C -0.152 175.196 175.328 0.033 0.000 1.151 235 H CA 0.128 56.173 56.048 -0.006 0.000 1.300 235 H CB 1.574 31.320 29.762 -0.025 0.000 1.494 235 H HN 0.655 nan 8.280 nan 0.000 0.542 236 D N 0.827 121.288 120.400 0.101 0.000 2.358 236 D HA 0.019 4.660 4.640 0.001 0.000 0.224 236 D C 1.080 177.421 176.300 0.068 0.000 1.123 236 D CA 0.045 54.089 54.000 0.074 0.000 0.833 236 D CB 0.253 41.068 40.800 0.024 0.000 0.946 236 D HN 0.507 nan 8.370 nan 0.000 0.505 237 T N -0.467 114.146 114.554 0.099 0.000 2.751 237 T HA -0.245 4.106 4.350 0.001 0.000 0.268 237 T C 0.929 175.489 174.700 -0.233 0.000 1.045 237 T CA 1.386 63.469 62.100 -0.028 0.000 1.142 237 T CB -0.274 68.617 68.868 0.039 0.000 0.851 237 T HN 0.381 nan 8.240 nan 0.000 0.474 238 Y N -0.250 120.063 120.300 0.022 0.000 2.531 238 Y HA 0.448 4.999 4.550 0.001 0.000 0.249 238 Y C 1.666 177.571 175.900 0.009 0.000 1.168 238 Y CA -0.290 57.817 58.100 0.011 0.000 1.226 238 Y CB 0.556 39.020 38.460 0.006 0.000 1.177 238 Y HN 0.272 nan 8.280 nan 0.000 0.527 239 G N 0.344 109.204 108.800 0.101 0.000 2.143 239 G HA2 -0.261 3.700 3.960 0.001 0.000 0.248 239 G HA3 -0.261 3.700 3.960 0.001 0.000 0.248 239 G C 0.825 175.770 174.900 0.074 0.000 0.991 239 G CA 0.410 45.550 45.100 0.066 0.000 0.689 239 G HN 0.331 nan 8.290 nan 0.000 0.522 240 Q N -0.885 118.972 119.800 0.096 0.000 2.247 240 Q HA 0.482 4.822 4.340 0.001 0.000 0.211 240 Q C 2.552 178.586 176.000 0.056 0.000 0.861 240 Q CA 0.920 56.764 55.803 0.070 0.000 0.949 240 Q CB 0.149 28.927 28.738 0.068 0.000 1.115 240 Q HN 0.786 nan 8.270 nan 0.000 0.507 241 A N 1.628 124.485 122.820 0.062 0.000 1.859 241 A HA -0.224 4.097 4.320 0.001 0.000 0.218 241 A C 2.077 179.686 177.584 0.042 0.000 1.209 241 A CA 1.704 53.773 52.037 0.053 0.000 0.639 241 A CB -0.785 18.242 19.000 0.046 0.000 0.835 241 A HN 0.324 nan 8.150 nan 0.000 0.450 242 L N -0.533 120.711 121.223 0.036 0.000 2.046 242 L HA -0.077 4.263 4.340 0.001 0.000 0.208 242 L C 2.777 179.666 176.870 0.032 0.000 1.077 242 L CA 2.242 57.103 54.840 0.034 0.000 0.747 242 L CB -0.753 41.327 42.059 0.034 0.000 0.896 242 L HN 0.395 nan 8.230 nan 0.000 0.432 243 A N -0.728 122.110 122.820 0.030 0.000 1.902 243 A HA -0.249 4.072 4.320 0.001 0.000 0.217 243 A C 2.125 179.722 177.584 0.021 0.000 1.181 243 A CA 2.099 54.151 52.037 0.025 0.000 0.623 243 A CB -0.949 18.065 19.000 0.024 0.000 0.818 243 A HN 0.672 nan 8.150 nan 0.000 0.443 244 N N -0.982 117.732 118.700 0.023 0.000 2.166 244 N HA -0.109 4.632 4.740 0.001 0.000 0.186 244 N C 1.572 177.094 175.510 0.020 0.000 1.019 244 N CA 1.563 54.624 53.050 0.018 0.000 0.856 244 N CB -0.167 38.332 38.487 0.021 0.000 0.993 244 N HN 0.447 nan 8.380 nan 0.000 0.426 245 T N 1.824 116.394 114.554 0.027 0.000 2.777 245 T HA -0.048 4.302 4.350 0.001 0.000 0.266 245 T C 1.812 176.524 174.700 0.021 0.000 1.040 245 T CA 0.416 62.533 62.100 0.027 0.000 1.141 245 T CB -0.134 68.754 68.868 0.033 0.000 0.868 245 T HN 0.173 nan 8.240 nan 0.000 0.444 246 L N 0.736 121.971 121.223 0.020 0.000 2.083 246 L HA -0.040 4.301 4.340 0.001 0.000 0.209 246 L C 2.325 179.202 176.870 0.011 0.000 1.083 246 L CA 1.910 56.760 54.840 0.016 0.000 0.752 246 L CB -0.795 41.275 42.059 0.018 0.000 0.899 246 L HN 0.310 nan 8.230 nan 0.000 0.433 247 M N 0.505 120.111 119.600 0.010 0.000 2.080 247 M HA -0.144 4.337 4.480 0.001 0.000 0.260 247 M C 2.288 178.590 176.300 0.003 0.000 1.068 247 M CA 2.272 57.575 55.300 0.005 0.000 1.109 247 M CB -0.671 31.931 32.600 0.003 0.000 1.342 247 M HN 0.271 nan 8.290 nan 0.000 0.405 248 A N 0.014 122.837 122.820 0.005 0.000 1.908 248 A HA -0.162 4.159 4.320 0.001 0.000 0.218 248 A C 2.196 179.782 177.584 0.004 0.000 1.181 248 A CA 2.016 54.055 52.037 0.003 0.000 0.627 248 A CB -1.243 17.762 19.000 0.008 0.000 0.818 248 A HN 0.606 nan 8.150 nan 0.000 0.445 249 L N -1.206 120.022 121.223 0.007 0.000 2.083 249 L HA -0.241 4.100 4.340 0.001 0.000 0.209 249 L C 2.839 179.712 176.870 0.005 0.000 1.083 249 L CA 1.554 56.398 54.840 0.007 0.000 0.752 249 L CB -0.544 41.521 42.059 0.010 0.000 0.899 249 L HN 0.479 nan 8.230 nan 0.000 0.433 250 Q N -0.830 118.972 119.800 0.004 0.000 2.226 250 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 250 Q C 2.069 178.069 176.000 -0.000 0.000 0.975 250 Q CA 1.111 56.916 55.803 0.002 0.000 0.866 250 Q CB 0.068 28.807 28.738 0.002 0.000 0.915 250 Q HN 0.452 nan 8.270 nan 0.000 0.440 251 M N -1.839 117.759 119.600 -0.002 0.000 2.595 251 M HA 0.109 4.589 4.480 0.001 0.000 0.248 251 M C 1.068 177.364 176.300 -0.006 0.000 1.119 251 M CA 1.054 56.351 55.300 -0.005 0.000 1.079 251 M CB 0.670 33.265 32.600 -0.008 0.000 1.472 251 M HN 0.426 nan 8.290 nan 0.000 0.501 252 G N 0.130 108.928 108.800 -0.003 0.000 2.211 252 G HA2 -0.174 3.787 3.960 0.001 0.000 0.201 252 G HA3 -0.174 3.787 3.960 0.001 0.000 0.201 252 G C 0.130 175.029 174.900 -0.002 0.000 0.997 252 G CA -0.206 44.893 45.100 -0.002 0.000 0.652 252 G HN 0.271 nan 8.290 nan 0.000 0.500 253 V N 2.150 122.062 119.914 -0.002 0.000 2.655 253 V HA 0.433 4.554 4.120 0.001 0.000 0.300 253 V C 1.472 177.569 176.094 0.006 0.000 1.044 253 V CA 1.294 63.593 62.300 -0.001 0.000 1.095 253 V CB 1.515 33.336 31.823 -0.002 0.000 0.952 253 V HN 0.973 nan 8.190 nan 0.000 0.485 254 S N 2.436 118.143 115.700 0.010 0.000 2.730 254 S HA 0.301 4.771 4.470 0.001 0.000 0.244 254 S C -0.190 174.422 174.600 0.020 0.000 1.022 254 S CA -0.054 58.157 58.200 0.017 0.000 1.014 254 S CB 0.802 64.015 63.200 0.023 0.000 0.963 254 S HN 0.861 nan 8.310 nan 0.000 0.540 255 V N 0.705 120.629 119.914 0.016 0.000 2.569 255 V HA 0.877 4.998 4.120 0.001 0.000 0.301 255 V C -0.884 175.219 176.094 0.015 0.000 1.044 255 V CA -0.426 61.884 62.300 0.016 0.000 0.874 255 V CB 1.580 33.416 31.823 0.022 0.000 1.002 255 V HN 0.544 nan 8.190 nan 0.000 0.424 256 V N 4.155 124.076 119.914 0.012 0.000 2.823 256 V HA 0.784 4.904 4.120 0.001 0.000 0.312 256 V C -1.070 175.027 176.094 0.005 0.000 1.072 256 V CA -0.392 61.921 62.300 0.021 0.000 0.937 256 V CB 2.267 34.106 31.823 0.026 0.000 1.013 256 V HN 0.924 nan 8.190 nan 0.000 0.430 257 D N 3.610 124.018 120.400 0.013 0.000 2.175 257 D HA 0.783 5.424 4.640 0.001 0.000 0.248 257 D C -0.095 176.188 176.300 -0.029 0.000 1.047 257 D CA 0.266 54.230 54.000 -0.062 0.000 0.883 257 D CB 1.772 42.451 40.800 -0.202 0.000 1.180 257 D HN 1.121 nan 8.370 nan 0.000 0.438 258 S N -0.498 115.160 115.700 -0.071 0.000 2.588 258 S HA 0.611 5.082 4.470 0.001 0.000 0.269 258 S C -1.074 173.486 174.600 -0.066 0.000 1.157 258 S CA -0.980 57.197 58.200 -0.040 0.000 0.824 258 S CB 1.725 64.916 63.200 -0.016 0.000 1.126 258 S HN 0.190 nan 8.310 nan 0.000 0.464 259 S N 0.855 116.523 115.700 -0.053 0.000 2.473 259 S HA 0.548 5.019 4.470 0.001 0.000 0.307 259 S C 1.286 175.867 174.600 -0.032 0.000 1.094 259 S CA -0.351 57.820 58.200 -0.049 0.000 1.070 259 S CB 0.742 63.911 63.200 -0.052 0.000 1.019 259 S HN 1.115 nan 8.310 nan 0.000 0.480 260 V N 4.324 124.224 119.914 -0.024 0.000 2.282 260 V HA -0.325 3.795 4.120 0.001 0.000 0.253 260 V C 1.957 178.044 176.094 -0.011 0.000 1.048 260 V CA 2.566 64.859 62.300 -0.012 0.000 1.095 260 V CB -1.271 30.553 31.823 0.002 0.000 0.742 260 V HN 1.061 nan 8.190 nan 0.000 0.483 261 A N -0.824 121.989 122.820 -0.013 0.000 2.827 261 A HA 0.567 4.887 4.320 0.001 0.000 0.300 261 A C 1.372 178.942 177.584 -0.023 0.000 1.237 261 A CA 0.758 52.786 52.037 -0.015 0.000 0.964 261 A CB 0.018 19.010 19.000 -0.013 0.000 1.143 261 A HN 1.866 nan 8.150 nan 0.000 0.554 262 G N -0.361 108.422 108.800 -0.028 0.000 2.148 262 G HA2 -0.236 3.725 3.960 0.001 0.000 0.254 262 G HA3 -0.236 3.725 3.960 0.001 0.000 0.254 262 G C 0.242 175.120 174.900 -0.036 0.000 0.981 262 G CA 0.316 45.394 45.100 -0.037 0.000 0.670 262 G HN 0.567 nan 8.290 nan 0.000 0.528 263 L N -0.207 120.998 121.223 -0.030 0.000 2.516 263 L HA 0.414 4.755 4.340 0.001 0.000 0.288 263 L C 1.481 178.341 176.870 -0.017 0.000 1.246 263 L CA 1.416 56.243 54.840 -0.022 0.000 0.844 263 L CB 0.229 42.278 42.059 -0.018 0.000 1.106 263 L HN 1.200 nan 8.230 nan 0.000 0.509 264 G N 0.659 109.461 108.800 0.005 0.000 2.306 264 G HA2 0.410 4.371 3.960 0.001 0.000 0.262 264 G HA3 0.410 4.371 3.960 0.001 0.000 0.262 264 G C -0.470 174.475 174.900 0.075 0.000 1.263 264 G CA -0.180 44.946 45.100 0.043 0.000 1.088 264 G HN 1.328 nan 8.290 nan 0.000 0.489 265 G N -2.444 106.459 108.800 0.172 0.000 2.361 265 G HA2 0.540 4.501 3.960 0.001 0.000 0.305 265 G HA3 0.540 4.501 3.960 0.001 0.000 0.305 265 G C -0.930 174.075 174.900 0.175 0.000 1.367 265 G CA 0.629 45.830 45.100 0.169 0.000 0.951 265 G HN 2.290 nan 8.290 nan 0.000 0.615 266 C N 1.199 120.551 119.300 0.087 0.000 2.396 266 C HA 0.774 5.235 4.460 0.001 0.000 0.321 266 C C -1.125 173.873 174.990 0.014 0.000 1.233 266 C CA -1.446 57.594 59.018 0.038 0.000 1.440 266 C CB 1.207 28.929 27.740 -0.031 0.000 2.110 266 C HN 0.584 nan 8.230 nan 0.000 0.473 267 P HA -0.034 nan 4.420 nan 0.000 0.225 267 P C -0.014 177.080 177.300 -0.343 0.000 1.148 267 P CA 1.310 64.267 63.100 -0.239 0.000 0.779 267 P CB -0.049 31.422 31.700 -0.381 0.000 0.780 268 Y N -1.480 118.826 120.300 0.009 0.000 2.493 268 Y HA 0.493 5.044 4.550 0.001 0.000 0.275 268 Y C 1.130 177.010 175.900 -0.032 0.000 1.183 268 Y CA -0.517 57.572 58.100 -0.019 0.000 1.258 268 Y CB -0.097 38.353 38.460 -0.018 0.000 1.108 268 Y HN -0.117 nan 8.280 nan 0.000 0.521 269 A N -0.460 122.403 122.820 0.071 0.000 2.486 269 A HA 0.626 4.946 4.320 0.001 0.000 0.289 269 A C -0.643 176.944 177.584 0.005 0.000 1.176 269 A CA -0.931 51.135 52.037 0.049 0.000 0.757 269 A CB 1.306 20.341 19.000 0.059 0.000 1.337 269 A HN 0.174 nan 8.150 nan 0.000 0.423 270 Q N -0.577 119.215 119.800 -0.013 0.000 2.237 270 Q HA 0.390 4.730 4.340 0.001 0.000 0.219 270 Q C 1.564 177.533 176.000 -0.051 0.000 0.999 270 Q CA 0.103 55.886 55.803 -0.033 0.000 0.959 270 Q CB 0.710 29.426 28.738 -0.037 0.000 1.173 270 Q HN 1.094 nan 8.270 nan 0.000 0.527 271 G N 1.298 110.070 108.800 -0.046 0.000 2.984 271 G HA2 -0.409 3.552 3.960 0.001 0.000 0.239 271 G HA3 -0.409 3.552 3.960 0.001 0.000 0.239 271 G C 0.607 175.475 174.900 -0.054 0.000 1.090 271 G CA 1.092 46.165 45.100 -0.046 0.000 0.731 271 G HN 0.844 nan 8.290 nan 0.000 0.659 272 A N 0.277 123.044 122.820 -0.088 0.000 2.624 272 A HA 0.408 4.729 4.320 0.001 0.000 0.231 272 A C 1.403 178.958 177.584 -0.048 0.000 1.034 272 A CA 0.854 52.831 52.037 -0.100 0.000 0.754 272 A CB -0.179 18.700 19.000 -0.201 0.000 0.953 272 A HN 1.776 nan 8.150 nan 0.000 0.509 273 S N 2.004 117.684 115.700 -0.033 0.000 2.906 273 S HA 0.327 4.797 4.470 0.001 0.000 0.254 273 S C 1.087 175.719 174.600 0.054 0.000 1.432 273 S CA 0.171 58.370 58.200 -0.001 0.000 0.997 273 S CB -0.146 63.046 63.200 -0.012 0.000 0.928 273 S HN 1.688 nan 8.310 nan 0.000 0.553 274 G N 0.010 108.845 108.800 0.058 0.000 2.667 274 G HA2 0.297 4.257 3.960 0.001 0.000 0.209 274 G HA3 0.297 4.257 3.960 0.001 0.000 0.209 274 G C -0.200 174.590 174.900 -0.183 0.000 1.963 274 G CA -0.625 44.566 45.100 0.152 0.000 0.728 274 G HN 0.682 nan 8.290 nan 0.000 0.807 275 N N 0.876 119.344 118.700 -0.387 0.000 2.453 275 N HA 0.147 4.888 4.740 0.001 0.000 0.253 275 N C -0.283 175.131 175.510 -0.161 0.000 1.252 275 N CA -0.369 52.428 53.050 -0.422 0.000 0.917 275 N CB 1.769 40.118 38.487 -0.229 0.000 1.117 275 N HN 0.234 nan 8.380 nan 0.000 0.442 276 L N 1.535 122.701 121.223 -0.096 0.000 2.490 276 L HA 0.156 4.497 4.340 0.001 0.000 0.274 276 L C 0.094 176.948 176.870 -0.027 0.000 1.201 276 L CA -0.316 54.508 54.840 -0.027 0.000 0.869 276 L CB -0.060 42.006 42.059 0.013 0.000 1.123 276 L HN 0.570 nan 8.230 nan 0.000 0.484 277 A N 3.928 126.736 122.820 -0.019 0.000 2.451 277 A HA 0.330 4.651 4.320 0.001 0.000 0.266 277 A C 1.290 178.870 177.584 -0.006 0.000 1.119 277 A CA 0.309 52.336 52.037 -0.016 0.000 0.786 277 A CB -0.298 18.692 19.000 -0.016 0.000 1.061 277 A HN 0.982 nan 8.150 nan 0.000 0.503 278 T N 2.443 116.991 114.554 -0.010 0.000 2.699 278 T HA -0.188 4.163 4.350 0.001 0.000 0.268 278 T C 1.581 176.285 174.700 0.008 0.000 1.036 278 T CA 2.411 64.507 62.100 -0.007 0.000 1.147 278 T CB -0.216 68.642 68.868 -0.017 0.000 0.862 278 T HN 0.833 nan 8.240 nan 0.000 0.446 279 E N 1.023 121.229 120.200 0.010 0.000 2.110 279 E HA -0.119 4.232 4.350 0.001 0.000 0.193 279 E C 2.059 178.694 176.600 0.058 0.000 0.988 279 E CA 1.226 57.643 56.400 0.029 0.000 0.804 279 E CB -0.184 29.526 29.700 0.017 0.000 0.745 279 E HN 0.422 nan 8.360 nan 0.000 0.458 280 D N -0.089 120.333 120.400 0.036 0.000 2.183 280 D HA -0.104 4.536 4.640 0.001 0.000 0.203 280 D C 1.823 178.178 176.300 0.092 0.000 0.969 280 D CA 0.439 54.469 54.000 0.051 0.000 0.842 280 D CB -0.138 40.667 40.800 0.008 0.000 0.957 280 D HN 0.091 nan 8.370 nan 0.000 0.484 281 L N 0.392 121.648 121.223 0.056 0.000 2.027 281 L HA -0.093 4.248 4.340 0.001 0.000 0.206 281 L C 2.083 178.982 176.870 0.049 0.000 1.074 281 L CA 1.277 56.146 54.840 0.047 0.000 0.745 281 L CB -0.482 41.591 42.059 0.023 0.000 0.898 281 L HN -0.140 nan 8.230 nan 0.000 0.433 282 V N -0.683 119.257 119.914 0.043 0.000 2.332 282 V HA -0.345 3.776 4.120 0.001 0.000 0.248 282 V C 2.345 178.464 176.094 0.041 0.000 1.055 282 V CA 2.207 64.521 62.300 0.022 0.000 1.038 282 V CB -1.000 30.832 31.823 0.014 0.000 0.651 282 V HN 0.646 nan 8.190 nan 0.000 0.450 283 Y N -0.140 120.149 120.300 -0.017 0.000 2.181 283 Y HA -0.289 4.262 4.550 0.001 0.000 0.288 283 Y C 2.553 178.447 175.900 -0.009 0.000 1.146 283 Y CA 2.338 60.431 58.100 -0.012 0.000 1.164 283 Y CB -0.108 38.347 38.460 -0.009 0.000 0.982 283 Y HN 0.187 nan 8.280 nan 0.000 0.515 284 M N -0.817 118.855 119.600 0.121 0.000 2.175 284 M HA -0.172 4.308 4.480 0.001 0.000 0.264 284 M C 1.729 178.009 176.300 -0.033 0.000 1.063 284 M CA 1.672 57.002 55.300 0.049 0.000 1.119 284 M CB -0.153 32.494 32.600 0.079 0.000 1.377 284 M HN 0.392 nan 8.290 nan 0.000 0.415 285 L N -0.345 120.860 121.223 -0.031 0.000 2.109 285 L HA -0.150 4.190 4.340 0.001 0.000 0.207 285 L C 2.248 179.074 176.870 -0.074 0.000 1.086 285 L CA 1.159 55.974 54.840 -0.041 0.000 0.760 285 L CB -0.704 41.337 42.059 -0.031 0.000 0.910 285 L HN 0.324 nan 8.230 nan 0.000 0.437 286 E N 0.294 120.426 120.200 -0.114 0.000 2.051 286 E HA -0.185 4.165 4.350 0.001 0.000 0.192 286 E C 2.227 178.732 176.600 -0.158 0.000 0.991 286 E CA 1.137 57.456 56.400 -0.135 0.000 0.799 286 E CB -0.302 29.295 29.700 -0.172 0.000 0.748 286 E HN 0.553 nan 8.360 nan 0.000 0.449 287 G N 1.118 109.778 108.800 -0.234 0.000 2.440 287 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 287 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 287 G C 1.392 176.232 174.900 -0.100 0.000 1.154 287 G CA 0.365 45.344 45.100 -0.201 0.000 0.767 287 G HN 0.096 nan 8.290 nan 0.000 0.552 288 L N 0.885 122.065 121.223 -0.073 0.000 2.551 288 L HA 0.232 4.573 4.340 0.001 0.000 0.228 288 L C 2.212 179.065 176.870 -0.029 0.000 1.153 288 L CA 0.944 55.762 54.840 -0.037 0.000 0.851 288 L CB -0.827 41.219 42.059 -0.022 0.000 0.959 288 L HN 0.490 nan 8.230 nan 0.000 0.451 289 G N -0.123 108.654 108.800 -0.038 0.000 2.147 289 G HA2 -0.290 3.671 3.960 0.001 0.000 0.244 289 G HA3 -0.290 3.671 3.960 0.001 0.000 0.244 289 G C 0.386 175.289 174.900 0.004 0.000 1.005 289 G CA 0.193 45.282 45.100 -0.019 0.000 0.713 289 G HN 0.326 nan 8.290 nan 0.000 0.515 290 I N 0.862 121.432 120.570 -0.001 0.000 2.342 290 I HA 0.282 4.452 4.170 0.001 0.000 0.291 290 I C 0.916 177.055 176.117 0.036 0.000 1.010 290 I CA -1.079 60.235 61.300 0.023 0.000 1.308 290 I CB 0.849 38.855 38.000 0.009 0.000 1.400 290 I HN 0.294 nan 8.210 nan 0.000 0.488 291 H N 4.917 123.978 119.070 -0.015 0.000 2.929 291 H HA 0.060 4.617 4.556 0.001 0.000 0.317 291 H C 0.899 176.220 175.328 -0.012 0.000 1.031 291 H CA 0.665 56.705 56.048 -0.014 0.000 1.466 291 H CB 0.891 30.648 29.762 -0.010 0.000 1.482 291 H HN 0.722 nan 8.280 nan 0.000 0.561 292 T N 0.385 114.591 114.554 -0.580 0.000 2.966 292 T HA 0.193 4.544 4.350 0.001 0.000 0.254 292 T C 1.589 175.987 174.700 -0.504 0.000 0.961 292 T CA 0.288 62.148 62.100 -0.399 0.000 0.915 292 T CB -0.165 68.584 68.868 -0.198 0.000 1.186 292 T HN 0.920 nan 8.240 nan 0.000 0.505 293 G N 1.238 109.599 108.800 -0.733 0.000 2.179 293 G HA2 -0.196 3.765 3.960 0.001 0.000 0.257 293 G HA3 -0.196 3.765 3.960 0.001 0.000 0.257 293 G C -0.010 174.792 174.900 -0.163 0.000 1.010 293 G CA 0.273 45.158 45.100 -0.358 0.000 0.736 293 G HN 0.830 nan 8.290 nan 0.000 0.513 294 V N 0.808 120.627 119.914 -0.158 0.000 2.513 294 V HA 0.451 4.572 4.120 0.001 0.000 0.299 294 V C 0.355 176.410 176.094 -0.064 0.000 1.035 294 V CA -1.208 61.035 62.300 -0.094 0.000 0.889 294 V CB 1.885 33.657 31.823 -0.086 0.000 0.988 294 V HN 0.379 nan 8.190 nan 0.000 0.440 295 N N 3.717 122.391 118.700 -0.043 0.000 2.415 295 N HA 0.075 4.816 4.740 0.001 0.000 0.246 295 N C 0.773 176.273 175.510 -0.016 0.000 1.078 295 N CA -0.370 52.666 53.050 -0.024 0.000 0.942 295 N CB 1.349 39.827 38.487 -0.014 0.000 1.140 295 N HN 0.678 nan 8.380 nan 0.000 0.501 296 L N 5.248 126.467 121.223 -0.006 0.000 2.013 296 L HA -0.238 4.102 4.340 0.001 0.000 0.212 296 L C 2.298 179.177 176.870 0.016 0.000 1.073 296 L CA 1.853 56.700 54.840 0.012 0.000 0.753 296 L CB -0.437 41.643 42.059 0.034 0.000 0.890 296 L HN 0.601 nan 8.230 nan 0.000 0.432 297 Q N 0.028 119.837 119.800 0.016 0.000 2.096 297 Q HA -0.264 4.077 4.340 0.001 0.000 0.204 297 Q C 2.185 178.191 176.000 0.011 0.000 0.982 297 Q CA 2.050 57.863 55.803 0.016 0.000 0.850 297 Q CB -0.762 27.985 28.738 0.015 0.000 0.901 297 Q HN 0.558 nan 8.270 nan 0.000 0.422 298 K N 0.550 120.952 120.400 0.003 0.000 2.103 298 K HA 0.067 4.388 4.320 0.001 0.000 0.204 298 K C 2.267 178.864 176.600 -0.005 0.000 1.052 298 K CA 0.375 56.660 56.287 -0.004 0.000 0.945 298 K CB -0.108 32.384 32.500 -0.013 0.000 0.722 298 K HN 0.104 nan 8.250 nan 0.000 0.443 299 L N 1.197 122.416 121.223 -0.007 0.000 2.017 299 L HA -0.210 4.131 4.340 0.001 0.000 0.208 299 L C 2.132 179.008 176.870 0.010 0.000 1.073 299 L CA 1.389 56.226 54.840 -0.005 0.000 0.745 299 L CB -0.215 41.840 42.059 -0.007 0.000 0.894 299 L HN 0.265 nan 8.230 nan 0.000 0.432 300 L N -0.334 120.898 121.223 0.015 0.000 2.079 300 L HA -0.277 4.063 4.340 0.001 0.000 0.210 300 L C 2.462 179.350 176.870 0.030 0.000 1.081 300 L CA 1.448 56.300 54.840 0.020 0.000 0.752 300 L CB -0.374 41.696 42.059 0.019 0.000 0.896 300 L HN 0.342 nan 8.230 nan 0.000 0.433 301 E N -0.232 119.986 120.200 0.030 0.000 2.077 301 E HA -0.228 4.123 4.350 0.001 0.000 0.193 301 E C 2.293 178.939 176.600 0.077 0.000 0.989 301 E CA 1.179 57.606 56.400 0.044 0.000 0.800 301 E CB -0.177 29.537 29.700 0.024 0.000 0.746 301 E HN 0.510 nan 8.360 nan 0.000 0.452 302 A N 1.046 123.901 122.820 0.058 0.000 1.908 302 A HA -0.145 4.175 4.320 0.001 0.000 0.218 302 A C 2.428 180.090 177.584 0.130 0.000 1.181 302 A CA 1.841 53.934 52.037 0.095 0.000 0.627 302 A CB -1.284 17.742 19.000 0.043 0.000 0.818 302 A HN 0.383 nan 8.150 nan 0.000 0.445 303 G N -0.062 108.781 108.800 0.071 0.000 2.446 303 G HA2 -0.349 3.611 3.960 0.001 0.000 0.217 303 G HA3 -0.349 3.611 3.960 0.001 0.000 0.217 303 G C 1.499 176.427 174.900 0.047 0.000 1.168 303 G CA 1.427 46.556 45.100 0.047 0.000 0.771 303 G HN 0.643 nan 8.290 nan 0.000 0.551 304 N N -0.247 118.489 118.700 0.061 0.000 2.120 304 N HA -0.115 4.626 4.740 0.001 0.000 0.188 304 N C 1.839 177.390 175.510 0.068 0.000 1.024 304 N CA 1.241 54.321 53.050 0.050 0.000 0.852 304 N CB -0.360 38.160 38.487 0.055 0.000 1.003 304 N HN 0.259 nan 8.380 nan 0.000 0.424 305 F N 0.718 120.663 119.950 -0.008 0.000 2.046 305 F HA -0.128 4.399 4.527 0.001 0.000 0.297 305 F C 2.075 177.870 175.800 -0.008 0.000 1.123 305 F CA 1.253 59.249 58.000 -0.007 0.000 1.199 305 F CB -0.830 38.166 39.000 -0.006 0.000 0.972 305 F HN 0.144 nan 8.300 nan 0.000 0.474 306 I N 0.091 120.559 120.570 -0.171 0.000 2.286 306 I HA -0.258 3.913 4.170 0.001 0.000 0.248 306 I C 2.347 178.325 176.117 -0.231 0.000 1.115 306 I CA 1.278 62.407 61.300 -0.285 0.000 1.392 306 I CB -1.025 36.951 38.000 -0.040 0.000 1.065 306 I HN 0.374 nan 8.210 nan 0.000 0.418 307 C N 0.022 119.242 119.300 -0.132 0.000 2.429 307 C HA -0.170 4.290 4.460 0.001 0.000 0.277 307 C C 2.717 177.631 174.990 -0.127 0.000 1.262 307 C CA 1.059 60.016 59.018 -0.101 0.000 1.733 307 C CB -1.117 26.590 27.740 -0.055 0.000 2.010 307 C HN 0.558 nan 8.230 nan 0.000 0.483 308 Q N 0.299 120.007 119.800 -0.152 0.000 2.084 308 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 308 Q C 2.359 178.247 176.000 -0.187 0.000 0.978 308 Q CA 1.748 57.467 55.803 -0.140 0.000 0.844 308 Q CB -0.286 28.384 28.738 -0.113 0.000 0.898 308 Q HN 0.732 nan 8.270 nan 0.000 0.426 309 A N -0.171 122.455 122.820 -0.322 0.000 2.121 309 A HA -0.090 4.230 4.320 0.001 0.000 0.218 309 A C 1.649 179.118 177.584 -0.192 0.000 1.154 309 A CA 0.833 52.683 52.037 -0.312 0.000 0.679 309 A CB 0.011 18.691 19.000 -0.534 0.000 0.795 309 A HN 0.278 nan 8.150 nan 0.000 0.458 310 L N -0.417 120.708 121.223 -0.164 0.000 2.640 310 L HA 0.226 4.566 4.340 0.001 0.000 0.230 310 L C 0.755 177.577 176.870 -0.080 0.000 1.123 310 L CA 0.413 55.189 54.840 -0.106 0.000 0.900 310 L CB -0.908 41.094 42.059 -0.095 0.000 1.146 310 L HN 0.651 nan 8.230 nan 0.000 0.484 311 N N 1.216 119.865 118.700 -0.084 0.000 2.696 311 N HA -0.255 4.486 4.740 0.001 0.000 0.256 311 N C -0.398 175.082 175.510 -0.050 0.000 1.031 311 N CA 0.670 53.683 53.050 -0.061 0.000 0.730 311 N CB -0.290 38.167 38.487 -0.050 0.000 0.894 311 N HN 0.526 nan 8.380 nan 0.000 0.544 312 R N -0.493 119.976 120.500 -0.052 0.000 2.707 312 R HA 0.491 4.832 4.340 0.001 0.000 0.272 312 R C -1.268 175.008 176.300 -0.039 0.000 1.011 312 R CA -1.100 54.975 56.100 -0.042 0.000 0.893 312 R CB 0.627 30.902 30.300 -0.041 0.000 1.233 312 R HN -0.138 nan 8.270 nan 0.000 0.464 313 K N 1.170 121.551 120.400 -0.032 0.000 2.270 313 K HA 0.181 4.502 4.320 0.001 0.000 0.276 313 K C -0.068 176.515 176.600 -0.029 0.000 1.023 313 K CA -0.347 55.923 56.287 -0.029 0.000 0.955 313 K CB 1.498 33.983 32.500 -0.026 0.000 0.975 313 K HN 0.777 nan 8.250 nan 0.000 0.471 314 T N 0.284 114.822 114.554 -0.027 0.000 2.903 314 T HA 0.018 4.369 4.350 0.001 0.000 0.314 314 T C 0.761 175.445 174.700 -0.026 0.000 1.078 314 T CA 0.054 62.139 62.100 -0.025 0.000 1.114 314 T CB 0.311 69.166 68.868 -0.021 0.000 0.987 314 T HN 0.450 nan 8.240 nan 0.000 0.548 315 S N 2.174 117.859 115.700 -0.026 0.000 2.572 315 S HA 0.212 4.682 4.470 0.001 0.000 0.228 315 S C 0.454 175.038 174.600 -0.028 0.000 0.963 315 S CA -0.406 57.778 58.200 -0.027 0.000 0.939 315 S CB 0.232 63.417 63.200 -0.026 0.000 0.804 315 S HN 0.708 nan 8.310 nan 0.000 0.480 316 S N 2.001 117.683 115.700 -0.028 0.000 2.430 316 S HA 0.261 4.731 4.470 0.001 0.000 0.289 316 S C 1.196 175.769 174.600 -0.045 0.000 1.143 316 S CA -0.685 57.496 58.200 -0.032 0.000 1.067 316 S CB 0.335 63.520 63.200 -0.025 0.000 0.964 316 S HN 0.067 nan 8.310 nan 0.000 0.485 317 K N 3.818 124.184 120.400 -0.057 0.000 2.097 317 K HA -0.051 4.270 4.320 0.001 0.000 0.206 317 K C 2.009 178.545 176.600 -0.106 0.000 1.049 317 K CA 0.992 57.234 56.287 -0.076 0.000 0.933 317 K CB -0.834 31.616 32.500 -0.084 0.000 0.717 317 K HN 0.557 nan 8.250 nan 0.000 0.442 318 V N 1.772 121.609 119.914 -0.129 0.000 2.332 318 V HA -0.266 3.855 4.120 0.001 0.000 0.248 318 V C 2.496 178.538 176.094 -0.086 0.000 1.055 318 V CA 2.009 64.213 62.300 -0.161 0.000 1.038 318 V CB -0.778 30.963 31.823 -0.136 0.000 0.651 318 V HN 0.312 nan 8.190 nan 0.000 0.450 319 A N -1.175 121.613 122.820 -0.053 0.000 1.902 319 A HA -0.287 4.034 4.320 0.001 0.000 0.217 319 A C 2.174 179.739 177.584 -0.033 0.000 1.181 319 A CA 1.945 53.964 52.037 -0.031 0.000 0.623 319 A CB -0.487 18.500 19.000 -0.021 0.000 0.818 319 A HN 0.606 nan 8.150 nan 0.000 0.443 320 Q N -0.870 118.905 119.800 -0.041 0.000 2.084 320 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 320 Q C 2.388 178.364 176.000 -0.040 0.000 0.978 320 Q CA 1.493 57.274 55.803 -0.038 0.000 0.844 320 Q CB -0.330 28.384 28.738 -0.041 0.000 0.898 320 Q HN 0.694 nan 8.270 nan 0.000 0.426 321 A N -0.129 122.658 122.820 -0.056 0.000 1.968 321 A HA -0.098 4.222 4.320 0.001 0.000 0.217 321 A C 2.126 179.686 177.584 -0.040 0.000 1.169 321 A CA 1.452 53.456 52.037 -0.056 0.000 0.638 321 A CB -0.441 18.507 19.000 -0.087 0.000 0.812 321 A HN 0.265 nan 8.150 nan 0.000 0.446 322 T N -1.894 112.638 114.554 -0.037 0.000 2.904 322 T HA 0.121 4.472 4.350 0.001 0.000 0.267 322 T C 0.513 175.208 174.700 -0.008 0.000 1.059 322 T CA 1.285 63.375 62.100 -0.017 0.000 1.137 322 T CB -0.507 68.356 68.868 -0.008 0.000 0.879 322 T HN 0.623 nan 8.240 nan 0.000 0.467 323 C N 0.000 119.294 119.300 -0.011 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 0.001 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568