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 3mp3_1_B DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPRDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGGCP YAQGASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.699 174.700 -0.002 0.000 1.109 28 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 28 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 29 L N 3.394 124.615 121.223 -0.002 0.000 2.456 29 L HA 0.354 4.695 4.340 0.001 0.000 0.272 29 L C -1.754 175.117 176.870 0.002 0.000 1.189 29 L CA -1.390 53.450 54.840 -0.001 0.000 0.846 29 L CB -0.314 41.744 42.059 -0.002 0.000 1.111 29 L HN 0.472 nan 8.230 nan 0.000 0.475 30 P HA 0.160 nan 4.420 nan 0.000 0.276 30 P C -0.275 177.035 177.300 0.016 0.000 1.244 30 P CA -0.613 62.492 63.100 0.010 0.000 0.801 30 P CB 1.184 32.890 31.700 0.011 0.000 1.006 31 K N 0.737 121.149 120.400 0.020 0.000 2.155 31 K HA -0.029 4.292 4.320 0.001 0.000 0.203 31 K C 1.189 177.823 176.600 0.057 0.000 1.052 31 K CA 1.286 57.589 56.287 0.028 0.000 0.948 31 K CB -0.039 32.471 32.500 0.018 0.000 0.728 31 K HN 0.624 nan 8.250 nan 0.000 0.448 32 R N -0.683 119.856 120.500 0.065 0.000 2.740 32 R HA 0.587 4.928 4.340 0.001 0.000 0.273 32 R C -1.073 175.262 176.300 0.059 0.000 0.998 32 R CA -0.799 55.365 56.100 0.106 0.000 0.900 32 R CB 1.513 31.928 30.300 0.192 0.000 1.223 32 R HN -0.273 nan 8.270 nan 0.000 0.466 33 V N 1.545 121.479 119.914 0.033 0.000 2.638 33 V HA 0.335 4.456 4.120 0.001 0.000 0.306 33 V C -0.434 175.655 176.094 -0.008 0.000 1.052 33 V CA -0.907 61.398 62.300 0.008 0.000 0.885 33 V CB 2.147 33.966 31.823 -0.006 0.000 0.999 33 V HN 0.667 nan 8.190 nan 0.000 0.424 34 K N 5.598 126.001 120.400 0.004 0.000 2.267 34 K HA 0.478 4.798 4.320 0.001 0.000 0.282 34 K C -0.783 175.813 176.600 -0.008 0.000 1.078 34 K CA -0.340 55.947 56.287 -0.000 0.000 0.903 34 K CB 0.510 33.023 32.500 0.021 0.000 1.111 34 K HN 0.621 nan 8.250 nan 0.000 0.475 35 I N 4.882 125.438 120.570 -0.023 0.000 2.352 35 I HA 0.079 4.250 4.170 0.001 0.000 0.290 35 I C -0.132 175.978 176.117 -0.012 0.000 1.036 35 I CA -0.836 60.452 61.300 -0.021 0.000 1.336 35 I CB 1.580 39.559 38.000 -0.035 0.000 1.407 35 I HN 0.224 nan 8.210 nan 0.000 0.497 36 V N 6.176 126.095 119.914 0.007 0.000 2.348 36 V HA 0.125 4.245 4.120 0.001 0.000 0.270 36 V C 0.242 176.355 176.094 0.032 0.000 1.037 36 V CA -0.526 61.788 62.300 0.024 0.000 0.872 36 V CB 1.255 33.109 31.823 0.053 0.000 1.002 36 V HN 0.622 nan 8.190 nan 0.000 0.464 37 E N 4.537 124.746 120.200 0.014 0.000 2.129 37 E HA 0.210 4.560 4.350 0.001 0.000 0.283 37 E C 0.360 176.994 176.600 0.057 0.000 1.080 37 E CA -0.210 56.201 56.400 0.018 0.000 0.867 37 E CB 1.258 30.955 29.700 -0.006 0.000 1.056 37 E HN 0.533 nan 8.360 nan 0.000 0.404 38 V N 2.636 122.597 119.914 0.078 0.000 3.214 38 V HA 0.447 4.568 4.120 0.001 0.000 0.330 38 V C 1.301 177.445 176.094 0.083 0.000 1.403 38 V CA 0.425 62.798 62.300 0.121 0.000 1.143 38 V CB 0.295 32.257 31.823 0.230 0.000 1.098 38 V HN 0.563 nan 8.190 nan 0.000 0.463 39 G N 2.549 111.379 108.800 0.051 0.000 2.514 39 G HA2 -0.134 3.827 3.960 0.001 0.000 0.217 39 G HA3 -0.134 3.827 3.960 0.001 0.000 0.217 39 G C 0.242 175.169 174.900 0.045 0.000 1.198 39 G CA 1.545 46.667 45.100 0.037 0.000 0.780 39 G HN 0.617 nan 8.290 nan 0.000 0.565 40 P HA -0.103 nan 4.420 nan 0.000 0.221 40 P C 1.489 178.819 177.300 0.050 0.000 1.145 40 P CA 1.031 64.164 63.100 0.055 0.000 0.795 40 P CB 0.150 31.892 31.700 0.070 0.000 0.775 41 R N 0.040 120.577 120.500 0.061 0.000 1.966 41 R HA 0.032 4.372 4.340 0.001 0.000 0.191 41 R C 1.985 178.311 176.300 0.044 0.000 1.542 41 R CA 0.875 57.006 56.100 0.051 0.000 1.210 41 R CB -1.142 29.202 30.300 0.073 0.000 1.039 41 R HN -0.122 nan 8.270 nan 0.000 0.476 42 D N -0.207 120.234 120.400 0.068 0.000 2.106 42 D HA -0.106 4.534 4.640 0.001 0.000 0.191 42 D C 1.660 178.008 176.300 0.079 0.000 0.997 42 D CA 2.021 56.067 54.000 0.076 0.000 0.834 42 D CB -0.595 40.302 40.800 0.162 0.000 0.956 42 D HN 0.478 nan 8.370 nan 0.000 0.448 43 G N -0.227 108.612 108.800 0.066 0.000 2.422 43 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 43 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 43 G C 1.552 176.469 174.900 0.027 0.000 1.146 43 G CA 0.580 45.705 45.100 0.042 0.000 0.769 43 G HN 0.304 nan 8.290 nan 0.000 0.547 44 L N 0.272 121.509 121.223 0.023 0.000 2.179 44 L HA 0.111 4.451 4.340 0.001 0.000 0.208 44 L C 2.816 179.691 176.870 0.007 0.000 1.096 44 L CA 1.635 56.480 54.840 0.009 0.000 0.779 44 L CB -0.515 41.550 42.059 0.010 0.000 0.922 44 L HN 0.412 nan 8.230 nan 0.000 0.443 45 Q N -0.338 119.469 119.800 0.012 0.000 2.226 45 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 45 Q C 0.556 176.558 176.000 0.003 0.000 0.975 45 Q CA 1.587 57.394 55.803 0.006 0.000 0.866 45 Q CB -0.076 28.662 28.738 0.001 0.000 0.915 45 Q HN 0.578 nan 8.270 nan 0.000 0.440 46 N N 0.786 119.492 118.700 0.011 0.000 2.558 46 N HA 0.104 4.845 4.740 0.001 0.000 0.281 46 N C -1.336 174.172 175.510 -0.004 0.000 1.219 46 N CA -0.231 52.821 53.050 0.003 0.000 0.942 46 N CB 0.652 39.158 38.487 0.032 0.000 1.241 46 N HN 0.127 nan 8.380 nan 0.000 0.511 47 E N -0.199 119.995 120.200 -0.010 0.000 2.266 47 E HA 0.286 4.636 4.350 0.001 0.000 0.268 47 E C 0.149 176.736 176.600 -0.022 0.000 0.879 47 E CA -0.593 55.797 56.400 -0.016 0.000 0.762 47 E CB 1.137 30.827 29.700 -0.017 0.000 1.199 47 E HN -0.181 nan 8.360 nan 0.000 0.422 48 K N 1.042 121.426 120.400 -0.026 0.000 1.985 48 K HA 0.053 4.373 4.320 0.001 0.000 0.210 48 K C 0.147 176.731 176.600 -0.026 0.000 1.047 48 K CA 1.086 57.357 56.287 -0.027 0.000 0.932 48 K CB -0.140 32.343 32.500 -0.028 0.000 0.716 48 K HN 0.416 nan 8.250 nan 0.000 0.439 49 N N 1.927 120.610 118.700 -0.029 0.000 2.475 49 N HA 0.068 4.808 4.740 0.001 0.000 0.267 49 N C 0.104 175.595 175.510 -0.031 0.000 1.169 49 N CA 0.038 53.069 53.050 -0.031 0.000 0.947 49 N CB 0.297 38.761 38.487 -0.038 0.000 1.061 49 N HN 0.238 nan 8.380 nan 0.000 0.466 50 I N -1.056 119.498 120.570 -0.027 0.000 2.834 50 I HA 0.531 4.702 4.170 0.001 0.000 0.305 50 I C 0.220 176.319 176.117 -0.030 0.000 1.008 50 I CA -0.954 60.331 61.300 -0.025 0.000 1.273 50 I CB 0.975 38.964 38.000 -0.018 0.000 1.432 50 I HN 0.085 nan 8.210 nan 0.000 0.557 51 V N 1.003 120.900 119.914 -0.028 0.000 3.046 51 V HA 0.619 4.740 4.120 0.001 0.000 0.316 51 V C 0.364 176.447 176.094 -0.018 0.000 1.104 51 V CA -0.672 61.610 62.300 -0.031 0.000 1.006 51 V CB 1.094 32.894 31.823 -0.040 0.000 1.058 51 V HN 1.012 nan 8.190 nan 0.000 0.440 52 S N 0.472 116.165 115.700 -0.011 0.000 2.593 52 S HA 0.161 4.632 4.470 0.001 0.000 0.269 52 S C 1.054 175.658 174.600 0.008 0.000 1.334 52 S CA 0.453 58.653 58.200 -0.000 0.000 1.015 52 S CB 0.926 64.132 63.200 0.010 0.000 0.912 52 S HN 0.866 nan 8.310 nan 0.000 0.541 53 T N 2.724 117.280 114.554 0.002 0.000 2.746 53 T HA -0.001 4.349 4.350 0.001 0.000 0.267 53 T C -0.780 173.935 174.700 0.024 0.000 1.039 53 T CA 1.528 63.629 62.100 0.002 0.000 1.142 53 T CB -1.346 67.516 68.868 -0.012 0.000 0.866 53 T HN 0.708 nan 8.240 nan 0.000 0.444 54 P HA 0.066 nan 4.420 nan 0.000 0.223 54 P C 1.503 178.867 177.300 0.106 0.000 1.151 54 P CA 0.606 63.739 63.100 0.055 0.000 0.787 54 P CB -0.132 31.596 31.700 0.048 0.000 0.788 55 V N 1.123 121.110 119.914 0.122 0.000 2.302 55 V HA -0.181 3.939 4.120 0.001 0.000 0.243 55 V C 2.653 178.877 176.094 0.218 0.000 1.036 55 V CA 1.757 64.189 62.300 0.221 0.000 1.020 55 V CB -1.010 30.859 31.823 0.076 0.000 0.657 55 V HN 0.091 nan 8.190 nan 0.000 0.453 56 K N 0.093 120.558 120.400 0.108 0.000 2.020 56 K HA -0.201 4.120 4.320 0.001 0.000 0.212 56 K C 2.082 178.739 176.600 0.097 0.000 1.050 56 K CA 1.998 58.339 56.287 0.089 0.000 0.929 56 K CB -0.489 32.036 32.500 0.043 0.000 0.714 56 K HN 0.346 nan 8.250 nan 0.000 0.443 57 I N 1.306 121.918 120.570 0.069 0.000 2.236 57 I HA -0.340 3.830 4.170 0.001 0.000 0.249 57 I C 2.639 178.782 176.117 0.043 0.000 1.102 57 I CA 1.411 62.737 61.300 0.044 0.000 1.365 57 I CB -0.241 37.776 38.000 0.028 0.000 1.051 57 I HN 0.242 nan 8.210 nan 0.000 0.420 58 K N 0.668 121.107 120.400 0.066 0.000 2.155 58 K HA -0.181 4.140 4.320 0.001 0.000 0.203 58 K C 2.161 178.749 176.600 -0.020 0.000 1.052 58 K CA 0.873 57.138 56.287 -0.036 0.000 0.948 58 K CB 0.031 32.434 32.500 -0.162 0.000 0.728 58 K HN 0.115 nan 8.250 nan 0.000 0.448 59 L N 1.615 122.949 121.223 0.184 0.000 2.017 59 L HA -0.146 4.194 4.340 0.001 0.000 0.208 59 L C 1.877 178.794 176.870 0.078 0.000 1.073 59 L CA 1.606 56.571 54.840 0.208 0.000 0.745 59 L CB -0.252 41.944 42.059 0.228 0.000 0.894 59 L HN 0.174 nan 8.230 nan 0.000 0.432 60 I N -0.445 120.164 120.570 0.066 0.000 2.179 60 I HA -0.272 3.898 4.170 0.001 0.000 0.242 60 I C 2.093 178.201 176.117 -0.015 0.000 1.088 60 I CA 1.378 62.711 61.300 0.054 0.000 1.357 60 I CB -0.709 37.342 38.000 0.085 0.000 1.051 60 I HN 0.272 nan 8.210 nan 0.000 0.409 61 D N 0.761 121.138 120.400 -0.037 0.000 2.104 61 D HA -0.202 4.439 4.640 0.001 0.000 0.194 61 D C 2.290 178.482 176.300 -0.180 0.000 0.994 61 D CA 1.476 55.416 54.000 -0.100 0.000 0.830 61 D CB -0.212 40.582 40.800 -0.010 0.000 0.959 61 D HN 0.286 nan 8.370 nan 0.000 0.452 62 M N -0.166 119.365 119.600 -0.116 0.000 2.117 62 M HA -0.112 4.368 4.480 0.001 0.000 0.262 62 M C 2.244 178.479 176.300 -0.108 0.000 1.065 62 M CA 0.922 56.157 55.300 -0.107 0.000 1.114 62 M CB -0.131 32.413 32.600 -0.093 0.000 1.361 62 M HN 0.035 nan 8.290 nan 0.000 0.408 63 L N -0.953 120.217 121.223 -0.088 0.000 2.017 63 L HA -0.220 4.121 4.340 0.001 0.000 0.208 63 L C 2.566 179.331 176.870 -0.174 0.000 1.073 63 L CA 1.133 55.923 54.840 -0.085 0.000 0.745 63 L CB -0.742 41.294 42.059 -0.038 0.000 0.894 63 L HN 0.253 nan 8.230 nan 0.000 0.432 64 S N -0.320 115.194 115.700 -0.310 0.000 2.374 64 S HA -0.239 4.231 4.470 0.001 0.000 0.227 64 S C 1.802 176.073 174.600 -0.548 0.000 1.037 64 S CA 1.568 59.413 58.200 -0.592 0.000 1.024 64 S CB -0.254 62.176 63.200 -1.284 0.000 0.861 64 S HN 0.474 nan 8.310 nan 0.000 0.456 65 E N 0.834 120.784 120.200 -0.416 0.000 2.208 65 E HA 0.025 4.375 4.350 0.001 0.000 0.193 65 E C 2.303 178.889 176.600 -0.024 0.000 0.988 65 E CA 0.683 57.041 56.400 -0.071 0.000 0.828 65 E CB -0.196 29.519 29.700 0.026 0.000 0.763 65 E HN 0.516 nan 8.360 nan 0.000 0.478 66 A N 0.478 123.260 122.820 -0.063 0.000 1.972 66 A HA -0.033 4.287 4.320 0.001 0.000 0.219 66 A C 1.986 179.557 177.584 -0.022 0.000 1.169 66 A CA 1.732 53.751 52.037 -0.030 0.000 0.635 66 A CB -0.325 18.654 19.000 -0.035 0.000 0.810 66 A HN 0.409 nan 8.150 nan 0.000 0.446 67 G N -3.112 105.665 108.800 -0.038 0.000 2.318 67 G HA2 -0.071 3.889 3.960 0.001 0.000 0.172 67 G HA3 -0.071 3.889 3.960 0.001 0.000 0.172 67 G C -0.030 174.843 174.900 -0.045 0.000 1.002 67 G CA -0.103 44.984 45.100 -0.022 0.000 0.697 67 G HN 0.237 nan 8.290 nan 0.000 0.483 68 L N 2.026 123.208 121.223 -0.069 0.000 2.499 68 L HA 0.344 4.684 4.340 0.001 0.000 0.281 68 L C 1.927 178.742 176.870 -0.092 0.000 1.234 68 L CA 1.614 56.407 54.840 -0.080 0.000 0.839 68 L CB 0.932 42.938 42.059 -0.087 0.000 1.104 68 L HN 0.558 nan 8.230 nan 0.000 0.500 69 S N 0.495 116.145 115.700 -0.084 0.000 2.539 69 S HA 0.209 4.679 4.470 0.001 0.000 0.221 69 S C 0.104 174.624 174.600 -0.132 0.000 0.987 69 S CA -0.131 58.020 58.200 -0.082 0.000 0.929 69 S CB 0.477 63.657 63.200 -0.033 0.000 0.832 69 S HN 0.444 nan 8.310 nan 0.000 0.492 70 V N 0.983 120.810 119.914 -0.145 0.000 2.737 70 V HA 0.591 4.711 4.120 0.001 0.000 0.298 70 V C -2.213 173.798 176.094 -0.137 0.000 1.163 70 V CA -0.915 61.289 62.300 -0.161 0.000 0.925 70 V CB 1.693 33.482 31.823 -0.057 0.000 1.037 70 V HN 0.407 nan 8.190 nan 0.000 0.433 71 I N 5.148 125.605 120.570 -0.188 0.000 2.448 71 I HA 0.431 4.601 4.170 0.001 0.000 0.281 71 I C 0.134 176.283 176.117 0.053 0.000 1.027 71 I CA -0.431 60.836 61.300 -0.056 0.000 1.111 71 I CB 1.909 39.883 38.000 -0.043 0.000 1.236 71 I HN 0.690 nan 8.210 nan 0.000 0.452 72 E N 4.225 124.476 120.200 0.086 0.000 2.271 72 E HA 0.002 4.352 4.350 0.001 0.000 0.255 72 E C 0.598 177.283 176.600 0.141 0.000 1.177 72 E CA 0.142 56.620 56.400 0.130 0.000 0.946 72 E CB 0.665 30.456 29.700 0.153 0.000 1.009 72 E HN 0.610 nan 8.360 nan 0.000 0.451 73 T N 2.381 117.043 114.554 0.179 0.000 2.668 73 T HA -0.065 4.285 4.350 0.001 0.000 0.262 73 T C 0.861 175.618 174.700 0.096 0.000 1.045 73 T CA 1.356 63.555 62.100 0.164 0.000 1.152 73 T CB 0.104 69.096 68.868 0.206 0.000 0.864 73 T HN 0.523 nan 8.240 nan 0.000 0.419 74 T N -0.779 113.824 114.554 0.082 0.000 2.649 74 T HA 0.487 4.837 4.350 0.001 0.000 0.305 74 T C -2.026 172.675 174.700 0.003 0.000 1.409 74 T CA -0.530 61.574 62.100 0.008 0.000 1.021 74 T CB 1.384 70.206 68.868 -0.077 0.000 1.726 74 T HN 0.072 nan 8.240 nan 0.000 0.475 75 S N 0.483 116.134 115.700 -0.082 0.000 2.736 75 S HA 0.606 5.076 4.470 0.001 0.000 0.285 75 S C -1.528 172.932 174.600 -0.233 0.000 1.163 75 S CA -0.565 57.604 58.200 -0.051 0.000 1.025 75 S CB 0.092 63.270 63.200 -0.036 0.000 1.030 75 S HN 0.480 nan 8.310 nan 0.000 0.486 76 F N 4.665 124.502 119.950 -0.189 0.000 2.566 76 F HA 0.440 4.967 4.527 0.000 0.000 0.349 76 F C 0.261 175.895 175.800 -0.275 0.000 1.245 76 F CA -0.022 57.636 58.000 -0.570 0.000 1.169 76 F CB 0.460 39.237 39.000 -0.372 0.000 1.470 76 F HN 0.270 nan 8.300 nan 0.000 0.634 77 V N 1.192 121.027 119.914 -0.132 0.000 3.007 77 V HA 0.306 4.426 4.120 0.001 0.000 0.311 77 V C -0.120 176.030 176.094 0.092 0.000 1.120 77 V CA -1.339 60.976 62.300 0.025 0.000 0.980 77 V CB 2.323 34.176 31.823 0.050 0.000 1.033 77 V HN 0.476 nan 8.190 nan 0.000 0.429 78 S N 3.696 119.448 115.700 0.087 0.000 2.642 78 S HA 0.026 4.497 4.470 0.001 0.000 0.308 78 S C -1.589 173.142 174.600 0.218 0.000 1.255 78 S CA -0.006 58.297 58.200 0.172 0.000 1.057 78 S CB 0.623 63.958 63.200 0.225 0.000 0.785 78 S HN 0.595 nan 8.310 nan 0.000 0.500 79 P HA 0.007 nan 4.420 nan 0.000 0.233 79 P C 1.086 178.479 177.300 0.155 0.000 1.167 79 P CA 0.481 63.674 63.100 0.155 0.000 0.770 79 P CB 0.212 31.979 31.700 0.112 0.000 0.837 80 K N -1.086 119.440 120.400 0.210 0.000 1.980 80 K HA -0.099 4.221 4.320 0.001 0.000 0.208 80 K C 1.864 178.575 176.600 0.185 0.000 1.043 80 K CA 1.488 57.882 56.287 0.177 0.000 0.938 80 K CB -1.224 31.402 32.500 0.210 0.000 0.724 80 K HN 0.214 nan 8.250 nan 0.000 0.438 81 W N 1.039 122.361 121.300 0.036 0.000 2.353 81 W HA -0.084 4.575 4.660 -0.001 0.000 0.319 81 W C 1.223 177.754 176.519 0.020 0.000 1.207 81 W CA 0.577 57.939 57.345 0.030 0.000 1.291 81 W CB -0.530 28.960 29.460 0.049 0.000 1.159 81 W HN -0.127 nan 8.180 nan 0.000 0.478 82 V N 3.227 123.309 119.914 0.279 0.000 2.398 82 V HA 0.333 4.453 4.120 0.001 0.000 0.282 82 V C -1.782 174.379 176.094 0.112 0.000 1.014 82 V CA -2.146 60.243 62.300 0.150 0.000 0.838 82 V CB 1.904 33.798 31.823 0.118 0.000 1.018 82 V HN -0.149 nan 8.190 nan 0.000 0.432 83 P HA 0.001 nan 4.420 nan 0.000 0.240 83 P C 0.727 178.045 177.300 0.030 0.000 1.190 83 P CA 0.596 63.728 63.100 0.054 0.000 0.781 83 P CB 0.594 32.316 31.700 0.037 0.000 0.931 84 Q N -0.923 118.892 119.800 0.026 0.000 2.364 84 Q HA 0.066 4.406 4.340 0.001 0.000 0.207 84 Q C 1.704 177.710 176.000 0.009 0.000 0.970 84 Q CA 1.173 56.982 55.803 0.009 0.000 0.888 84 Q CB -0.494 28.248 28.738 0.006 0.000 0.951 84 Q HN 0.228 nan 8.270 nan 0.000 0.469 85 M N -1.259 118.359 119.600 0.029 0.000 2.383 85 M HA 0.278 4.758 4.480 0.001 0.000 0.247 85 M C 1.429 177.771 176.300 0.071 0.000 1.117 85 M CA 0.267 55.590 55.300 0.037 0.000 0.995 85 M CB -0.129 32.497 32.600 0.043 0.000 1.480 85 M HN 0.242 nan 8.290 nan 0.000 0.485 86 G N 1.967 110.781 108.800 0.023 0.000 2.442 86 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 86 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 86 G C 0.775 175.468 174.900 -0.344 0.000 1.141 86 G CA 1.041 46.104 45.100 -0.063 0.000 0.763 86 G HN 0.585 nan 8.290 nan 0.000 0.554 87 D N 0.787 121.050 120.400 -0.230 0.000 2.346 87 D HA -0.007 4.633 4.640 0.001 0.000 0.248 87 D C 1.565 177.689 176.300 -0.292 0.000 1.173 87 D CA 0.436 54.288 54.000 -0.247 0.000 0.878 87 D CB -0.953 39.776 40.800 -0.118 0.000 0.919 87 D HN 0.629 nan 8.370 nan 0.000 0.513 88 H N -1.259 117.676 119.070 -0.226 0.000 2.390 88 H HA -0.119 4.438 4.556 0.001 0.000 0.298 88 H C 1.491 176.551 175.328 -0.446 0.000 1.106 88 H CA 1.902 57.667 56.048 -0.473 0.000 1.297 88 H CB -1.068 28.169 29.762 -0.875 0.000 1.375 88 H HN 0.025 nan 8.280 nan 0.000 0.509 89 T N 1.172 115.657 114.554 -0.115 0.000 2.732 89 T HA -0.141 4.209 4.350 0.001 0.000 0.261 89 T C 1.839 176.595 174.700 0.093 0.000 1.040 89 T CA 1.411 63.649 62.100 0.231 0.000 1.145 89 T CB -0.138 68.897 68.868 0.279 0.000 0.866 89 T HN 0.713 nan 8.240 nan 0.000 0.427 90 E N 1.513 121.709 120.200 -0.007 0.000 2.153 90 E HA -0.091 4.260 4.350 0.001 0.000 0.194 90 E C 2.246 178.843 176.600 -0.005 0.000 0.988 90 E CA 0.909 57.306 56.400 -0.005 0.000 0.811 90 E CB -0.901 28.782 29.700 -0.030 0.000 0.746 90 E HN 0.334 nan 8.360 nan 0.000 0.466 91 V N 1.673 121.572 119.914 -0.025 0.000 2.237 91 V HA -0.247 3.874 4.120 0.001 0.000 0.245 91 V C 2.566 178.661 176.094 0.002 0.000 1.046 91 V CA 1.730 64.020 62.300 -0.017 0.000 1.007 91 V CB -0.643 31.161 31.823 -0.032 0.000 0.638 91 V HN 0.187 nan 8.190 nan 0.000 0.445 92 L N 0.084 121.329 121.223 0.037 0.000 2.127 92 L HA -0.178 4.162 4.340 0.001 0.000 0.211 92 L C 2.309 179.195 176.870 0.025 0.000 1.089 92 L CA 1.952 56.831 54.840 0.066 0.000 0.757 92 L CB -0.697 41.493 42.059 0.218 0.000 0.899 92 L HN 0.249 nan 8.230 nan 0.000 0.434 93 K N -1.252 119.173 120.400 0.042 0.000 2.167 93 K HA 0.045 4.366 4.320 0.001 0.000 0.203 93 K C 1.871 178.467 176.600 -0.006 0.000 1.052 93 K CA 0.923 57.223 56.287 0.020 0.000 0.956 93 K CB -0.341 32.180 32.500 0.035 0.000 0.735 93 K HN 0.500 nan 8.250 nan 0.000 0.451 94 G N 1.977 110.772 108.800 -0.008 0.000 2.603 94 G HA2 0.028 3.988 3.960 0.001 0.000 0.214 94 G HA3 0.028 3.988 3.960 0.001 0.000 0.214 94 G C 0.831 175.718 174.900 -0.022 0.000 1.140 94 G CA -0.196 44.897 45.100 -0.011 0.000 0.800 94 G HN 0.278 nan 8.290 nan 0.000 0.533 95 I N -1.177 119.363 120.570 -0.051 0.000 2.696 95 I HA 0.347 4.517 4.170 0.001 0.000 0.284 95 I C -0.094 175.972 176.117 -0.085 0.000 1.129 95 I CA -0.781 60.473 61.300 -0.077 0.000 1.410 95 I CB 0.626 38.535 38.000 -0.152 0.000 1.399 95 I HN -0.032 nan 8.210 nan 0.000 0.579 96 Q N 3.806 123.608 119.800 0.004 0.000 2.394 96 Q HA 0.260 4.600 4.340 0.001 0.000 0.248 96 Q C -0.760 175.271 176.000 0.051 0.000 0.992 96 Q CA -0.533 55.328 55.803 0.096 0.000 0.888 96 Q CB 0.762 29.692 28.738 0.320 0.000 1.257 96 Q HN 0.439 nan 8.270 nan 0.000 0.462 97 K N 2.614 123.058 120.400 0.074 0.000 2.360 97 K HA 0.258 4.578 4.320 0.001 0.000 0.235 97 K C -0.877 175.917 176.600 0.323 0.000 1.077 97 K CA -0.321 56.026 56.287 0.099 0.000 1.035 97 K CB -0.050 32.467 32.500 0.028 0.000 1.623 97 K HN 0.370 nan 8.250 nan 0.000 0.462 98 F N 2.383 122.459 119.950 0.211 0.000 2.602 98 F HA 0.076 4.604 4.527 0.001 0.000 0.367 98 F C -1.369 174.520 175.800 0.148 0.000 1.126 98 F CA -1.672 56.426 58.000 0.162 0.000 1.321 98 F CB -0.309 38.791 39.000 0.168 0.000 1.094 98 F HN 0.235 nan 8.300 nan 0.000 0.594 99 P HA 0.207 nan 4.420 nan 0.000 0.267 99 P C 0.532 177.911 177.300 0.132 0.000 1.205 99 P CA 0.919 64.091 63.100 0.120 0.000 0.765 99 P CB 0.605 32.333 31.700 0.046 0.000 0.828 100 G N 2.756 111.617 108.800 0.103 0.000 2.184 100 G HA2 -0.248 3.713 3.960 0.001 0.000 0.264 100 G HA3 -0.248 3.713 3.960 0.001 0.000 0.264 100 G C 0.113 175.044 174.900 0.052 0.000 0.975 100 G CA -0.308 44.835 45.100 0.072 0.000 0.642 100 G HN 0.492 nan 8.290 nan 0.000 0.536 101 I N 1.049 121.659 120.570 0.068 0.000 2.354 101 I HA 0.299 4.469 4.170 0.001 0.000 0.292 101 I C -0.019 175.966 176.117 -0.220 0.000 0.989 101 I CA -0.858 60.388 61.300 -0.090 0.000 1.188 101 I CB 1.426 39.350 38.000 -0.127 0.000 1.342 101 I HN 0.064 nan 8.210 nan 0.000 0.457 102 N N 4.902 123.440 118.700 -0.271 0.000 2.524 102 N HA 0.336 5.077 4.740 0.001 0.000 0.283 102 N C -1.285 173.975 175.510 -0.415 0.000 1.142 102 N CA -0.280 52.656 53.050 -0.190 0.000 0.984 102 N CB 0.804 39.252 38.487 -0.066 0.000 1.155 102 N HN 0.418 nan 8.380 nan 0.000 0.467 103 Y N 0.644 120.980 120.300 0.060 0.000 2.495 103 Y HA 0.303 4.854 4.550 0.000 0.000 0.362 103 Y C -2.086 173.868 175.900 0.090 0.000 0.956 103 Y CA -2.058 56.084 58.100 0.070 0.000 1.127 103 Y CB 0.144 38.646 38.460 0.071 0.000 1.173 103 Y HN 0.419 nan 8.280 nan 0.000 0.639 104 P HA 0.018 nan 4.420 nan 0.000 0.267 104 P C -0.338 177.082 177.300 0.201 0.000 1.201 104 P CA 0.417 63.618 63.100 0.168 0.000 0.775 104 P CB 1.786 33.567 31.700 0.135 0.000 0.854 105 V N -0.819 119.225 119.914 0.217 0.000 2.888 105 V HA 0.431 4.552 4.120 0.001 0.000 0.309 105 V C -0.590 175.665 176.094 0.268 0.000 1.114 105 V CA -1.351 61.105 62.300 0.260 0.000 0.940 105 V CB 1.654 33.714 31.823 0.395 0.000 1.021 105 V HN 0.140 nan 8.190 nan 0.000 0.426 106 L N 3.788 125.162 121.223 0.252 0.000 2.416 106 L HA 0.666 5.006 4.340 0.001 0.000 0.272 106 L C 0.855 177.945 176.870 0.367 0.000 1.161 106 L CA 0.977 55.991 54.840 0.290 0.000 0.845 106 L CB 1.292 43.431 42.059 0.134 0.000 1.119 106 L HN 1.115 nan 8.230 nan 0.000 0.464 107 T N 1.269 116.068 114.554 0.408 0.000 2.985 107 T HA 0.461 4.811 4.350 0.001 0.000 0.315 107 T C -2.208 172.659 174.700 0.278 0.000 1.001 107 T CA -1.316 60.982 62.100 0.331 0.000 1.016 107 T CB 2.060 71.099 68.868 0.285 0.000 0.993 107 T HN 0.357 nan 8.240 nan 0.000 0.454 108 P HA 0.002 nan 4.420 nan 0.000 0.207 108 P C 0.148 177.470 177.300 0.036 0.000 1.212 108 P CA 0.795 63.897 63.100 0.003 0.000 0.914 108 P CB 0.059 31.804 31.700 0.075 0.000 0.750 109 N N -0.944 117.773 118.700 0.028 0.000 2.476 109 N HA 0.154 4.894 4.740 0.001 0.000 0.287 109 N C 0.877 176.430 175.510 0.072 0.000 1.262 109 N CA -0.665 52.392 53.050 0.012 0.000 0.980 109 N CB -0.453 38.023 38.487 -0.018 0.000 1.163 109 N HN -0.155 nan 8.380 nan 0.000 0.592 110 L N -0.558 120.699 121.223 0.056 0.000 2.275 110 L HA 0.071 4.411 4.340 0.001 0.000 0.215 110 L C 1.795 178.750 176.870 0.141 0.000 1.119 110 L CA 1.559 56.466 54.840 0.111 0.000 0.790 110 L CB -0.593 41.502 42.059 0.060 0.000 0.919 110 L HN 0.501 nan 8.230 nan 0.000 0.443 111 K N -0.458 119.991 120.400 0.082 0.000 2.032 111 K HA -0.099 4.221 4.320 0.001 0.000 0.209 111 K C 1.938 178.572 176.600 0.056 0.000 1.048 111 K CA 1.431 57.757 56.287 0.064 0.000 0.927 111 K CB -0.767 31.765 32.500 0.053 0.000 0.712 111 K HN 0.504 nan 8.250 nan 0.000 0.441 112 G N 0.428 109.275 108.800 0.078 0.000 2.408 112 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 112 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 112 G C 1.457 176.336 174.900 -0.034 0.000 1.150 112 G CA 0.434 45.575 45.100 0.067 0.000 0.776 112 G HN 0.321 nan 8.290 nan 0.000 0.542 113 F N 1.436 121.342 119.950 -0.074 0.000 2.146 113 F HA 0.062 4.590 4.527 0.001 0.000 0.298 113 F C 2.306 178.012 175.800 -0.157 0.000 1.096 113 F CA 1.648 59.582 58.000 -0.111 0.000 1.275 113 F CB 0.051 39.022 39.000 -0.048 0.000 1.008 113 F HN 0.163 nan 8.300 nan 0.000 0.480 114 E N 0.200 120.299 120.200 -0.169 0.000 2.516 114 E HA 0.052 4.402 4.350 0.001 0.000 0.199 114 E C 1.563 177.989 176.600 -0.291 0.000 1.069 114 E CA 0.719 56.972 56.400 -0.245 0.000 0.876 114 E CB -0.212 29.491 29.700 0.006 0.000 0.843 114 E HN 0.475 nan 8.360 nan 0.000 0.530 115 A N -0.776 121.829 122.820 -0.359 0.000 2.229 115 A HA 0.445 4.766 4.320 0.001 0.000 0.211 115 A C 2.011 179.161 177.584 -0.724 0.000 1.193 115 A CA 0.666 52.489 52.037 -0.357 0.000 0.879 115 A CB 0.160 19.056 19.000 -0.173 0.000 0.911 115 A HN 0.256 nan 8.150 nan 0.000 0.492 116 A N -0.224 122.004 122.820 -0.988 0.000 1.911 116 A HA 0.172 4.492 4.320 0.001 0.000 0.212 116 A C 1.994 179.236 177.584 -0.570 0.000 1.189 116 A CA 1.389 52.772 52.037 -1.090 0.000 0.639 116 A CB -0.735 17.741 19.000 -0.874 0.000 0.839 116 A HN 0.334 nan 8.150 nan 0.000 0.449 117 V N 0.411 119.964 119.914 -0.601 0.000 2.392 117 V HA -0.267 3.853 4.120 0.001 0.000 0.249 117 V C 2.981 178.919 176.094 -0.259 0.000 1.059 117 V CA 1.914 63.965 62.300 -0.415 0.000 1.051 117 V CB -1.394 30.140 31.823 -0.481 0.000 0.658 117 V HN 0.580 nan 8.190 nan 0.000 0.455 118 A N 0.363 123.026 122.820 -0.261 0.000 1.877 118 A HA -0.046 4.275 4.320 0.001 0.000 0.216 118 A C 2.312 179.838 177.584 -0.096 0.000 1.186 118 A CA 1.821 53.770 52.037 -0.147 0.000 0.620 118 A CB -0.813 18.115 19.000 -0.120 0.000 0.822 118 A HN 0.617 nan 8.150 nan 0.000 0.443 119 A N -1.950 120.806 122.820 -0.107 0.000 2.248 119 A HA 0.368 4.688 4.320 0.001 0.000 0.210 119 A C 1.831 179.418 177.584 0.005 0.000 1.174 119 A CA 1.412 53.456 52.037 0.011 0.000 0.750 119 A CB -1.027 18.076 19.000 0.171 0.000 0.780 119 A HN 1.960 nan 8.150 nan 0.000 0.478 120 G N -2.256 106.512 108.800 -0.054 0.000 2.194 120 G HA2 0.112 4.073 3.960 0.001 0.000 0.236 120 G HA3 0.112 4.073 3.960 0.001 0.000 0.236 120 G C 0.515 175.401 174.900 -0.024 0.000 0.987 120 G CA 0.167 45.248 45.100 -0.032 0.000 0.635 120 G HN 1.700 nan 8.290 nan 0.000 0.520 121 A N 0.254 123.048 122.820 -0.044 0.000 2.584 121 A HA 0.455 4.776 4.320 0.001 0.000 0.239 121 A C 1.258 178.834 177.584 -0.015 0.000 1.043 121 A CA 1.572 53.604 52.037 -0.008 0.000 0.756 121 A CB 0.145 19.108 19.000 -0.061 0.000 0.963 121 A HN 0.492 nan 8.150 nan 0.000 0.511 122 K N 0.639 121.062 120.400 0.039 0.000 2.354 122 K HA 0.111 4.432 4.320 0.001 0.000 0.194 122 K C 0.412 177.030 176.600 0.031 0.000 1.045 122 K CA 0.592 56.896 56.287 0.028 0.000 1.026 122 K CB 0.564 33.090 32.500 0.044 0.000 0.866 122 K HN 0.862 nan 8.250 nan 0.000 0.530 123 E N 1.073 121.310 120.200 0.062 0.000 2.308 123 E HA 0.251 4.602 4.350 0.001 0.000 0.275 123 E C -1.472 175.204 176.600 0.126 0.000 0.890 123 E CA -0.795 55.649 56.400 0.074 0.000 0.754 123 E CB 2.084 31.815 29.700 0.052 0.000 1.207 123 E HN -0.078 nan 8.360 nan 0.000 0.426 124 V N 0.226 120.232 119.914 0.154 0.000 2.960 124 V HA 0.767 4.888 4.120 0.001 0.000 0.315 124 V C -0.820 175.363 176.094 0.149 0.000 1.087 124 V CA -0.786 61.624 62.300 0.184 0.000 0.982 124 V CB 1.816 33.802 31.823 0.271 0.000 1.039 124 V HN 0.414 nan 8.190 nan 0.000 0.437 125 V N 4.303 124.313 119.914 0.161 0.000 2.349 125 V HA 0.469 4.590 4.120 0.001 0.000 0.284 125 V C 0.110 176.298 176.094 0.156 0.000 1.014 125 V CA -0.364 62.008 62.300 0.119 0.000 0.826 125 V CB 0.892 32.813 31.823 0.163 0.000 1.009 125 V HN 0.929 nan 8.190 nan 0.000 0.431 126 I N 1.988 122.490 120.570 -0.114 0.000 2.764 126 I HA 0.778 4.949 4.170 0.001 0.000 0.294 126 I C -0.613 175.350 176.117 -0.256 0.000 1.045 126 I CA -0.204 60.834 61.300 -0.437 0.000 1.340 126 I CB 1.158 38.466 38.000 -1.155 0.000 1.436 126 I HN 0.566 nan 8.210 nan 0.000 0.567 127 F N 1.988 121.778 119.950 -0.266 0.000 2.617 127 F HA 0.875 5.402 4.527 0.001 0.000 0.325 127 F C -0.108 175.881 175.800 0.314 0.000 1.179 127 F CA -0.629 57.431 58.000 0.100 0.000 0.965 127 F CB 0.715 39.849 39.000 0.223 0.000 1.232 127 F HN 0.716 nan 8.300 nan 0.000 0.461 128 G N 1.128 110.251 108.800 0.538 0.000 3.135 128 G HA2 0.921 4.881 3.960 0.001 0.000 0.159 128 G HA3 0.921 4.881 3.960 0.001 0.000 0.159 128 G C -1.507 173.619 174.900 0.377 0.000 1.244 128 G CA -0.714 44.731 45.100 0.575 0.000 0.965 128 G HN 1.375 nan 8.290 nan 0.000 0.599 129 A N -2.877 120.078 122.820 0.225 0.000 2.599 129 A HA 0.692 5.012 4.320 0.001 0.000 0.294 129 A C 0.332 177.916 177.584 -0.001 0.000 1.055 129 A CA 0.557 52.623 52.037 0.049 0.000 0.683 129 A CB 0.795 19.807 19.000 0.021 0.000 1.278 129 A HN 1.858 nan 8.150 nan 0.000 0.412 130 A N 0.359 123.145 122.820 -0.057 0.000 2.123 130 A HA 0.416 4.736 4.320 0.001 0.000 0.214 130 A C 1.295 178.868 177.584 -0.017 0.000 1.152 130 A CA 1.408 53.416 52.037 -0.047 0.000 0.728 130 A CB -0.265 18.701 19.000 -0.057 0.000 0.814 130 A HN 1.660 nan 8.150 nan 0.000 0.464 131 S N 0.017 115.714 115.700 -0.005 0.000 2.465 131 S HA 0.227 4.697 4.470 0.001 0.000 0.279 131 S C 0.951 175.626 174.600 0.126 0.000 1.201 131 S CA -0.544 57.693 58.200 0.062 0.000 1.053 131 S CB 0.482 63.734 63.200 0.087 0.000 0.953 131 S HN 0.391 nan 8.310 nan 0.000 0.488 132 E N 3.297 123.547 120.200 0.084 0.000 2.028 132 E HA -0.112 4.239 4.350 0.001 0.000 0.191 132 E C 1.786 178.443 176.600 0.094 0.000 0.988 132 E CA 0.955 57.394 56.400 0.065 0.000 0.799 132 E CB -0.273 29.444 29.700 0.029 0.000 0.755 132 E HN 0.700 nan 8.360 nan 0.000 0.447 133 L N 0.531 121.816 121.223 0.103 0.000 2.187 133 L HA -0.156 4.184 4.340 0.001 0.000 0.213 133 L C 2.151 179.084 176.870 0.106 0.000 1.100 133 L CA 1.297 56.178 54.840 0.068 0.000 0.765 133 L CB -0.585 41.523 42.059 0.082 0.000 0.904 133 L HN 0.076 nan 8.230 nan 0.000 0.437 134 F N -0.473 119.546 119.950 0.115 0.000 2.128 134 F HA -0.157 4.369 4.527 -0.001 0.000 0.295 134 F C 2.345 178.227 175.800 0.136 0.000 1.100 134 F CA 1.852 59.965 58.000 0.189 0.000 1.260 134 F CB -0.711 38.384 39.000 0.158 0.000 1.009 134 F HN 0.016 nan 8.300 nan 0.000 0.476 135 T N 1.128 115.910 114.554 0.380 0.000 2.685 135 T HA -0.272 4.078 4.350 0.001 0.000 0.268 135 T C 1.896 176.642 174.700 0.076 0.000 1.034 135 T CA 2.001 64.248 62.100 0.246 0.000 1.149 135 T CB -0.377 68.584 68.868 0.155 0.000 0.860 135 T HN 0.271 nan 8.240 nan 0.000 0.449 136 K N 0.923 121.341 120.400 0.031 0.000 2.001 136 K HA -0.159 4.161 4.320 0.001 0.000 0.214 136 K C 2.363 178.970 176.600 0.012 0.000 1.050 136 K CA 1.623 57.910 56.287 0.001 0.000 0.934 136 K CB -0.176 32.301 32.500 -0.038 0.000 0.718 136 K HN 0.181 nan 8.250 nan 0.000 0.443 137 K N 0.510 120.865 120.400 -0.074 0.000 2.283 137 K HA -0.058 4.262 4.320 0.001 0.000 0.202 137 K C 1.655 178.298 176.600 0.070 0.000 1.048 137 K CA 0.816 57.075 56.287 -0.046 0.000 0.948 137 K CB -0.060 32.344 32.500 -0.161 0.000 0.742 137 K HN 0.232 nan 8.250 nan 0.000 0.458 138 N N 0.436 119.115 118.700 -0.034 0.000 2.322 138 N HA -0.001 4.739 4.740 0.001 0.000 0.186 138 N C 1.172 176.772 175.510 0.150 0.000 1.037 138 N CA 0.988 54.094 53.050 0.093 0.000 0.869 138 N CB 0.431 38.949 38.487 0.051 0.000 1.036 138 N HN 0.167 nan 8.380 nan 0.000 0.439 139 I N -1.915 118.704 120.570 0.082 0.000 3.941 139 I HA 0.310 4.480 4.170 0.001 0.000 0.335 139 I C 0.446 176.500 176.117 -0.105 0.000 1.402 139 I CA -0.004 61.243 61.300 -0.089 0.000 1.112 139 I CB 0.176 38.139 38.000 -0.061 0.000 1.043 139 I HN 0.151 nan 8.210 nan 0.000 0.395 140 N N 0.872 119.619 118.700 0.078 0.000 2.811 140 N HA -0.221 4.519 4.740 0.001 0.000 0.211 140 N C 0.558 176.102 175.510 0.057 0.000 0.990 140 N CA 1.761 54.911 53.050 0.167 0.000 1.362 140 N CB -1.186 37.423 38.487 0.202 0.000 0.940 140 N HN 0.832 nan 8.380 nan 0.000 0.572 141 C N -1.929 117.364 119.300 -0.011 0.000 2.548 141 C HA 0.915 5.375 4.460 0.001 0.000 0.412 141 C C 1.315 176.276 174.990 -0.048 0.000 1.588 141 C CA -0.352 58.641 59.018 -0.043 0.000 1.861 141 C CB 1.086 28.769 27.740 -0.094 0.000 1.983 141 C HN 0.382 nan 8.230 nan 0.000 0.497 142 S N -0.340 115.315 115.700 -0.074 0.000 2.713 142 S HA 0.435 4.905 4.470 0.001 0.000 0.277 142 S C 1.292 175.800 174.600 -0.153 0.000 1.168 142 S CA -0.598 57.553 58.200 -0.082 0.000 0.994 142 S CB 0.682 63.838 63.200 -0.073 0.000 1.054 142 S HN 0.709 nan 8.310 nan 0.000 0.555 143 I N 0.938 121.399 120.570 -0.180 0.000 2.142 143 I HA -0.168 4.002 4.170 0.001 0.000 0.240 143 I C 2.550 178.293 176.117 -0.623 0.000 1.078 143 I CA 1.486 62.571 61.300 -0.359 0.000 1.343 143 I CB -0.326 37.493 38.000 -0.301 0.000 1.046 143 I HN 0.633 nan 8.210 nan 0.000 0.405 144 E N 1.309 121.282 120.200 -0.379 0.000 2.150 144 E HA -0.204 4.146 4.350 0.001 0.000 0.193 144 E C 1.878 178.376 176.600 -0.171 0.000 0.985 144 E CA 1.181 57.437 56.400 -0.241 0.000 0.814 144 E CB -0.049 29.641 29.700 -0.016 0.000 0.752 144 E HN 0.380 nan 8.360 nan 0.000 0.466 145 E N -0.474 119.620 120.200 -0.177 0.000 2.472 145 E HA -0.098 4.252 4.350 0.001 0.000 0.200 145 E C 1.483 177.926 176.600 -0.262 0.000 1.046 145 E CA 0.896 57.201 56.400 -0.158 0.000 0.871 145 E CB 0.021 29.646 29.700 -0.126 0.000 0.806 145 E HN 0.314 nan 8.360 nan 0.000 0.533 146 S N -0.785 114.685 115.700 -0.383 0.000 2.503 146 S HA 0.075 4.546 4.470 0.001 0.000 0.215 146 S C 1.570 175.779 174.600 -0.651 0.000 1.003 146 S CA -0.296 57.504 58.200 -0.666 0.000 0.910 146 S CB -0.287 62.581 63.200 -0.552 0.000 0.790 146 S HN 0.236 nan 8.310 nan 0.000 0.514 147 F N 2.219 122.041 119.950 -0.214 0.000 2.456 147 F HA 0.023 4.551 4.527 0.001 0.000 0.298 147 F C 2.740 178.487 175.800 -0.087 0.000 1.104 147 F CA 0.336 58.321 58.000 -0.025 0.000 1.435 147 F CB -0.011 39.028 39.000 0.065 0.000 1.078 147 F HN 0.326 nan 8.300 nan 0.000 0.546 148 Q N 0.437 120.247 119.800 0.015 0.000 1.984 148 Q HA -0.117 4.224 4.340 0.001 0.000 0.196 148 Q C 2.114 178.059 176.000 -0.092 0.000 0.975 148 Q CA 0.961 56.747 55.803 -0.030 0.000 0.827 148 Q CB -0.341 28.362 28.738 -0.059 0.000 0.894 148 Q HN 0.295 nan 8.270 nan 0.000 0.438 149 R N 0.384 120.750 120.500 -0.224 0.000 2.096 149 R HA -0.147 4.193 4.340 0.001 0.000 0.240 149 R C 2.140 178.372 176.300 -0.115 0.000 1.139 149 R CA 1.899 57.855 56.100 -0.240 0.000 0.952 149 R CB -0.372 29.684 30.300 -0.408 0.000 0.854 149 R HN 0.259 nan 8.270 nan 0.000 0.436 150 F N 0.129 120.041 119.950 -0.062 0.000 2.146 150 F HA -0.194 4.334 4.527 0.002 0.000 0.298 150 F C 2.473 178.196 175.800 -0.127 0.000 1.096 150 F CA 0.324 58.250 58.000 -0.124 0.000 1.275 150 F CB -0.250 38.672 39.000 -0.131 0.000 1.008 150 F HN 0.115 nan 8.300 nan 0.000 0.480 151 D N 1.053 121.513 120.400 0.100 0.000 2.133 151 D HA -0.212 4.428 4.640 0.001 0.000 0.195 151 D C 2.236 178.509 176.300 -0.044 0.000 0.997 151 D CA 1.377 55.386 54.000 0.014 0.000 0.840 151 D CB -0.038 40.770 40.800 0.013 0.000 0.947 151 D HN 0.256 nan 8.370 nan 0.000 0.452 152 A N 1.044 123.834 122.820 -0.050 0.000 1.851 152 A HA -0.178 4.142 4.320 0.001 0.000 0.216 152 A C 2.538 180.017 177.584 -0.175 0.000 1.195 152 A CA 1.598 53.583 52.037 -0.086 0.000 0.622 152 A CB -0.905 18.055 19.000 -0.067 0.000 0.831 152 A HN 0.353 nan 8.150 nan 0.000 0.444 153 I N -0.602 119.837 120.570 -0.218 0.000 2.163 153 I HA -0.284 3.886 4.170 0.001 0.000 0.243 153 I C 2.290 178.092 176.117 -0.525 0.000 1.085 153 I CA 1.383 62.382 61.300 -0.501 0.000 1.347 153 I CB -0.518 37.272 38.000 -0.351 0.000 1.044 153 I HN 0.236 nan 8.210 nan 0.000 0.408 154 L N 0.378 121.437 121.223 -0.274 0.000 2.275 154 L HA -0.160 4.180 4.340 0.001 0.000 0.215 154 L C 2.460 179.229 176.870 -0.169 0.000 1.119 154 L CA 1.378 56.096 54.840 -0.204 0.000 0.790 154 L CB -0.533 41.447 42.059 -0.132 0.000 0.919 154 L HN 0.132 nan 8.230 nan 0.000 0.443 155 K N -0.209 120.095 120.400 -0.161 0.000 1.991 155 K HA -0.077 4.243 4.320 0.001 0.000 0.207 155 K C 2.279 178.815 176.600 -0.107 0.000 1.045 155 K CA 1.249 57.470 56.287 -0.110 0.000 0.937 155 K CB -0.268 32.181 32.500 -0.085 0.000 0.720 155 K HN 0.256 nan 8.250 nan 0.000 0.438 156 A N 1.060 123.789 122.820 -0.151 0.000 1.933 156 A HA -0.139 4.182 4.320 0.001 0.000 0.218 156 A C 2.246 179.827 177.584 -0.006 0.000 1.175 156 A CA 1.966 53.960 52.037 -0.071 0.000 0.628 156 A CB -0.694 18.277 19.000 -0.048 0.000 0.814 156 A HN 0.404 nan 8.150 nan 0.000 0.444 157 A N -0.926 121.811 122.820 -0.138 0.000 1.969 157 A HA -0.149 4.171 4.320 0.001 0.000 0.218 157 A C 2.105 179.703 177.584 0.023 0.000 1.169 157 A CA 1.462 53.520 52.037 0.034 0.000 0.635 157 A CB -0.431 18.530 19.000 -0.065 0.000 0.810 157 A HN 0.658 nan 8.150 nan 0.000 0.445 158 Q N -0.160 119.624 119.800 -0.028 0.000 2.046 158 Q HA -0.038 4.303 4.340 0.001 0.000 0.200 158 Q C 0.808 176.804 176.000 -0.007 0.000 0.975 158 Q CA 1.344 57.133 55.803 -0.023 0.000 0.836 158 Q CB -0.099 28.615 28.738 -0.041 0.000 0.896 158 Q HN 0.503 nan 8.270 nan 0.000 0.428 159 S N -0.317 115.382 115.700 -0.002 0.000 3.324 159 S HA 0.371 4.841 4.470 0.001 0.000 0.229 159 S C 0.208 174.821 174.600 0.022 0.000 1.417 159 S CA 0.219 58.423 58.200 0.005 0.000 1.211 159 S CB 0.313 63.515 63.200 0.002 0.000 1.157 159 S HN 0.402 nan 8.310 nan 0.000 0.491 160 A N 1.247 124.083 122.820 0.026 0.000 2.558 160 A HA 0.327 4.648 4.320 0.001 0.000 0.153 160 A C 0.483 178.082 177.584 0.025 0.000 1.751 160 A CA -0.161 51.898 52.037 0.036 0.000 1.222 160 A CB -0.276 18.771 19.000 0.078 0.000 1.413 160 A HN 0.480 nan 8.150 nan 0.000 0.398 161 N N -0.684 118.027 118.700 0.017 0.000 2.806 161 N HA -0.114 4.627 4.740 0.001 0.000 0.248 161 N C -0.871 174.642 175.510 0.004 0.000 1.081 161 N CA 0.913 53.962 53.050 -0.000 0.000 0.680 161 N CB -1.213 37.270 38.487 -0.008 0.000 0.941 161 N HN 0.533 nan 8.380 nan 0.000 0.554 162 I N 1.078 121.667 120.570 0.032 0.000 2.428 162 I HA 0.188 4.359 4.170 0.001 0.000 0.279 162 I C 0.410 176.545 176.117 0.030 0.000 1.040 162 I CA -0.611 60.723 61.300 0.056 0.000 1.171 162 I CB 1.145 39.248 38.000 0.171 0.000 1.312 162 I HN 0.141 nan 8.210 nan 0.000 0.470 163 S N 4.044 119.711 115.700 -0.056 0.000 2.542 163 S HA 0.133 4.603 4.470 0.001 0.000 0.287 163 S C 0.015 174.636 174.600 0.034 0.000 1.315 163 S CA -0.207 57.912 58.200 -0.135 0.000 1.037 163 S CB 0.816 63.744 63.200 -0.454 0.000 0.822 163 S HN 0.389 nan 8.310 nan 0.000 0.513 164 V N 2.910 122.925 119.914 0.169 0.000 2.524 164 V HA 0.442 4.562 4.120 0.001 0.000 0.297 164 V C 0.053 176.285 176.094 0.231 0.000 1.035 164 V CA -0.695 61.703 62.300 0.164 0.000 0.867 164 V CB 1.682 33.508 31.823 0.006 0.000 1.004 164 V HN 0.798 nan 8.190 nan 0.000 0.426 165 R N 2.233 122.811 120.500 0.130 0.000 2.674 165 R HA 0.857 5.197 4.340 0.001 0.000 0.266 165 R C -0.033 176.144 176.300 -0.205 0.000 1.016 165 R CA -0.193 55.838 56.100 -0.116 0.000 1.062 165 R CB 2.074 32.291 30.300 -0.138 0.000 1.142 165 R HN 0.884 nan 8.270 nan 0.000 0.517 166 G N 0.761 109.414 108.800 -0.244 0.000 2.612 166 G HA2 0.469 4.429 3.960 0.001 0.000 0.298 166 G HA3 0.469 4.429 3.960 0.001 0.000 0.298 166 G C -2.066 172.811 174.900 -0.039 0.000 1.336 166 G CA -0.344 44.636 45.100 -0.199 0.000 0.953 166 G HN 0.376 nan 8.290 nan 0.000 0.482 167 Y N 0.239 120.633 120.300 0.156 0.000 2.364 167 Y HA 0.496 5.046 4.550 0.000 0.000 0.340 167 Y C 0.007 176.057 175.900 0.248 0.000 0.975 167 Y CA -0.754 57.445 58.100 0.164 0.000 1.089 167 Y CB 2.674 41.209 38.460 0.124 0.000 1.192 167 Y HN 0.292 nan 8.280 nan 0.000 0.454 168 V N 3.940 124.049 119.914 0.326 0.000 2.266 168 V HA 0.286 4.406 4.120 0.001 0.000 0.271 168 V C -0.100 176.022 176.094 0.047 0.000 1.032 168 V CA -0.757 61.634 62.300 0.152 0.000 0.806 168 V CB 0.472 32.314 31.823 0.032 0.000 1.052 168 V HN 0.815 nan 8.190 nan 0.000 0.449 169 S N 2.002 117.676 115.700 -0.044 0.000 2.593 169 S HA 0.216 4.686 4.470 0.001 0.000 0.269 169 S C 1.006 175.397 174.600 -0.349 0.000 1.334 169 S CA -0.053 57.980 58.200 -0.279 0.000 1.015 169 S CB 0.574 63.418 63.200 -0.594 0.000 0.912 169 S HN 1.003 nan 8.310 nan 0.000 0.541 170 C N -0.262 118.813 119.300 -0.376 0.000 4.400 170 C HA -0.225 4.236 4.460 0.001 0.000 0.275 170 C C 2.081 176.984 174.990 -0.144 0.000 1.391 170 C CA -0.034 58.813 59.018 -0.285 0.000 1.816 170 C CB -2.796 24.747 27.740 -0.327 0.000 1.404 170 C HN 1.027 nan 8.230 nan 0.000 0.754 171 A N -0.393 122.370 122.820 -0.096 0.000 2.042 171 A HA -0.054 4.267 4.320 0.001 0.000 0.222 171 A C 1.414 178.975 177.584 -0.039 0.000 1.167 171 A CA 2.192 54.201 52.037 -0.047 0.000 0.649 171 A CB -0.234 18.761 19.000 -0.008 0.000 0.809 171 A HN 0.847 nan 8.150 nan 0.000 0.457 172 L N -1.492 119.706 121.223 -0.042 0.000 3.218 172 L HA 0.494 4.835 4.340 0.001 0.000 0.279 172 L C 0.547 177.388 176.870 -0.048 0.000 1.287 172 L CA 0.113 54.933 54.840 -0.033 0.000 1.024 172 L CB -0.179 41.872 42.059 -0.012 0.000 1.409 172 L HN 0.518 nan 8.230 nan 0.000 0.580 173 G N -0.255 108.505 108.800 -0.067 0.000 2.375 173 G HA2 -0.006 3.954 3.960 0.001 0.000 0.663 173 G HA3 -0.006 3.954 3.960 0.001 0.000 0.663 173 G C -1.617 173.217 174.900 -0.112 0.000 1.391 173 G CA -0.494 44.562 45.100 -0.073 0.000 0.949 173 G HN 0.057 nan 8.290 nan 0.000 0.646 174 C N 2.556 121.800 119.300 -0.093 0.000 2.614 174 C HA 0.920 5.380 4.460 0.001 0.000 0.320 174 C C -1.165 173.749 174.990 -0.126 0.000 1.200 174 C CA -1.383 57.567 59.018 -0.112 0.000 1.700 174 C CB 1.756 29.490 27.740 -0.011 0.000 2.275 174 C HN 0.709 nan 8.230 nan 0.000 0.492 175 P HA 0.051 nan 4.420 nan 0.000 0.236 175 P C 0.323 177.402 177.300 -0.369 0.000 1.177 175 P CA 1.272 64.151 63.100 -0.367 0.000 0.773 175 P CB 0.091 31.418 31.700 -0.622 0.000 0.878 176 Y N 0.081 120.410 120.300 0.047 0.000 2.607 176 Y HA 0.232 4.783 4.550 0.002 0.000 0.276 176 Y C 2.298 178.221 175.900 0.038 0.000 1.117 176 Y CA 0.046 58.179 58.100 0.054 0.000 1.273 176 Y CB 0.201 38.705 38.460 0.074 0.000 1.282 176 Y HN -0.119 nan 8.280 nan 0.000 0.514 177 E N 0.212 120.518 120.200 0.177 0.000 2.476 177 E HA 0.251 4.601 4.350 0.001 0.000 0.199 177 E C 1.202 177.831 176.600 0.049 0.000 1.021 177 E CA 0.406 56.867 56.400 0.102 0.000 0.907 177 E CB 0.560 30.314 29.700 0.090 0.000 0.974 177 E HN 0.455 nan 8.360 nan 0.000 0.489 178 G N 2.526 111.341 108.800 0.025 0.000 2.528 178 G HA2 -0.340 3.620 3.960 0.001 0.000 0.262 178 G HA3 -0.340 3.620 3.960 0.001 0.000 0.262 178 G C -0.306 174.586 174.900 -0.014 0.000 1.200 178 G CA -0.328 44.771 45.100 -0.003 0.000 0.951 178 G HN 0.170 nan 8.290 nan 0.000 0.566 179 K N 0.250 120.640 120.400 -0.016 0.000 2.569 179 K HA 0.163 4.484 4.320 0.001 0.000 0.280 179 K C 0.083 176.674 176.600 -0.016 0.000 0.984 179 K CA 0.628 56.903 56.287 -0.020 0.000 1.064 179 K CB 0.104 32.593 32.500 -0.017 0.000 0.866 179 K HN 0.348 nan 8.250 nan 0.000 0.492 180 I N 1.919 122.475 120.570 -0.024 0.000 2.466 180 I HA 0.034 4.204 4.170 0.001 0.000 0.289 180 I C 0.448 176.552 176.117 -0.021 0.000 1.026 180 I CA -0.487 60.799 61.300 -0.022 0.000 1.078 180 I CB 1.455 39.433 38.000 -0.036 0.000 1.249 180 I HN 0.549 nan 8.210 nan 0.000 0.429 181 S N 7.555 123.246 115.700 -0.015 0.000 2.549 181 S HA 0.206 4.676 4.470 0.001 0.000 0.286 181 S C -1.551 173.039 174.600 -0.017 0.000 1.314 181 S CA -0.481 57.710 58.200 -0.014 0.000 1.062 181 S CB 0.868 64.062 63.200 -0.009 0.000 0.865 181 S HN 0.403 nan 8.310 nan 0.000 0.498 182 P HA 0.009 nan 4.420 nan 0.000 0.218 182 P C 1.250 178.539 177.300 -0.018 0.000 1.149 182 P CA 1.414 64.503 63.100 -0.019 0.000 0.817 182 P CB -0.020 31.670 31.700 -0.017 0.000 0.785 183 A N -0.274 122.537 122.820 -0.014 0.000 1.929 183 A HA -0.158 4.163 4.320 0.001 0.000 0.216 183 A C 2.229 179.807 177.584 -0.010 0.000 1.176 183 A CA 1.656 53.687 52.037 -0.012 0.000 0.628 183 A CB -0.937 18.059 19.000 -0.007 0.000 0.816 183 A HN 0.016 nan 8.150 nan 0.000 0.444 184 K N 0.032 120.426 120.400 -0.010 0.000 2.147 184 K HA -0.039 4.282 4.320 0.001 0.000 0.205 184 K C 1.435 178.023 176.600 -0.019 0.000 1.049 184 K CA 1.775 58.058 56.287 -0.008 0.000 0.936 184 K CB -0.501 31.994 32.500 -0.008 0.000 0.722 184 K HN 0.211 nan 8.250 nan 0.000 0.446 185 V N 0.311 120.208 119.914 -0.028 0.000 2.951 185 V HA 0.016 4.136 4.120 0.001 0.000 0.255 185 V C 2.107 178.174 176.094 -0.045 0.000 1.088 185 V CA 1.352 63.627 62.300 -0.042 0.000 1.109 185 V CB -0.232 31.569 31.823 -0.038 0.000 0.724 185 V HN 0.414 nan 8.190 nan 0.000 0.471 186 A N -0.405 122.395 122.820 -0.033 0.000 2.021 186 A HA -0.113 4.208 4.320 0.001 0.000 0.216 186 A C 2.214 179.781 177.584 -0.028 0.000 1.163 186 A CA 1.281 53.298 52.037 -0.033 0.000 0.676 186 A CB -0.227 18.758 19.000 -0.026 0.000 0.818 186 A HN 0.545 nan 8.150 nan 0.000 0.453 187 E N 0.305 120.495 120.200 -0.016 0.000 2.028 187 E HA -0.159 4.192 4.350 0.001 0.000 0.191 187 E C 2.025 178.623 176.600 -0.003 0.000 0.988 187 E CA 2.013 58.415 56.400 0.003 0.000 0.799 187 E CB -0.166 29.549 29.700 0.025 0.000 0.755 187 E HN 0.485 nan 8.360 nan 0.000 0.447 188 V N -1.086 118.813 119.914 -0.025 0.000 2.515 188 V HA -0.157 3.963 4.120 0.001 0.000 0.250 188 V C 2.131 178.045 176.094 -0.300 0.000 1.058 188 V CA 2.015 64.252 62.300 -0.104 0.000 1.064 188 V CB -0.996 30.718 31.823 -0.181 0.000 0.675 188 V HN 0.151 nan 8.190 nan 0.000 0.461 189 T N 0.267 114.720 114.554 -0.169 0.000 2.857 189 T HA -0.091 4.259 4.350 0.001 0.000 0.266 189 T C 1.845 176.557 174.700 0.020 0.000 1.048 189 T CA 1.819 63.864 62.100 -0.091 0.000 1.139 189 T CB -0.244 68.594 68.868 -0.051 0.000 0.874 189 T HN 0.513 nan 8.240 nan 0.000 0.455 190 K N 1.923 122.327 120.400 0.006 0.000 2.026 190 K HA -0.092 4.229 4.320 0.001 0.000 0.208 190 K C 2.168 178.819 176.600 0.086 0.000 1.048 190 K CA 1.542 57.866 56.287 0.062 0.000 0.929 190 K CB -0.325 32.188 32.500 0.023 0.000 0.713 190 K HN 0.050 nan 8.250 nan 0.000 0.439 191 K N 0.279 120.669 120.400 -0.016 0.000 2.009 191 K HA -0.086 4.234 4.320 0.001 0.000 0.210 191 K C 1.973 178.616 176.600 0.072 0.000 1.049 191 K CA 2.037 58.254 56.287 -0.117 0.000 0.929 191 K CB -0.807 31.428 32.500 -0.442 0.000 0.714 191 K HN 0.305 nan 8.250 nan 0.000 0.440 192 F N -0.979 118.952 119.950 -0.032 0.000 2.091 192 F HA -0.274 4.254 4.527 0.001 0.000 0.299 192 F C 2.299 178.104 175.800 0.008 0.000 1.103 192 F CA 1.099 59.102 58.000 0.005 0.000 1.228 192 F CB -0.395 38.633 39.000 0.046 0.000 0.984 192 F HN 0.169 nan 8.300 nan 0.000 0.477 193 Y N 1.196 121.580 120.300 0.140 0.000 2.293 193 Y HA -0.252 4.298 4.550 0.000 0.000 0.291 193 Y C 2.599 178.512 175.900 0.022 0.000 1.137 193 Y CA 1.399 59.530 58.100 0.052 0.000 1.202 193 Y CB -0.285 38.191 38.460 0.027 0.000 0.990 193 Y HN 0.018 nan 8.280 nan 0.000 0.537 194 S N -0.832 114.860 115.700 -0.012 0.000 2.522 194 S HA -0.066 4.404 4.470 0.001 0.000 0.227 194 S C 1.591 176.116 174.600 -0.126 0.000 0.986 194 S CA 0.830 58.969 58.200 -0.102 0.000 0.929 194 S CB -0.377 62.810 63.200 -0.022 0.000 0.769 194 S HN 0.562 nan 8.310 nan 0.000 0.529 195 M N 0.199 119.740 119.600 -0.099 0.000 2.545 195 M HA 0.315 4.795 4.480 0.001 0.000 0.264 195 M C 1.651 177.884 176.300 -0.112 0.000 1.155 195 M CA 1.036 56.281 55.300 -0.092 0.000 1.162 195 M CB 0.496 33.061 32.600 -0.059 0.000 1.330 195 M HN 0.602 nan 8.290 nan 0.000 0.479 196 G N -0.592 108.130 108.800 -0.130 0.000 3.784 196 G HA2 -0.053 3.907 3.960 0.001 0.000 0.220 196 G HA3 -0.053 3.907 3.960 0.001 0.000 0.220 196 G C -0.349 174.513 174.900 -0.062 0.000 0.895 196 G CA -0.788 44.242 45.100 -0.116 0.000 0.939 196 G HN 0.333 nan 8.290 nan 0.000 0.708 197 C N 2.763 122.029 119.300 -0.057 0.000 2.627 197 C HA 0.380 4.841 4.460 0.001 0.000 0.404 197 C C 1.920 176.946 174.990 0.060 0.000 1.340 197 C CA 0.208 59.224 59.018 -0.004 0.000 1.758 197 C CB -1.602 26.119 27.740 -0.031 0.000 2.501 197 C HN 0.553 nan 8.230 nan 0.000 0.588 198 Y N 1.266 121.562 120.300 -0.007 0.000 2.373 198 Y HA 0.117 4.668 4.550 0.001 0.000 0.293 198 Y C 0.715 176.671 175.900 0.095 0.000 1.129 198 Y CA 0.893 59.014 58.100 0.035 0.000 1.226 198 Y CB -0.225 38.242 38.460 0.012 0.000 1.000 198 Y HN 0.732 nan 8.280 nan 0.000 0.549 199 E N -0.006 119.786 120.200 -0.680 0.000 2.372 199 E HA 0.572 4.922 4.350 0.001 0.000 0.279 199 E C -2.119 174.274 176.600 -0.345 0.000 0.946 199 E CA -0.979 55.081 56.400 -0.566 0.000 0.769 199 E CB 1.703 30.831 29.700 -0.952 0.000 1.230 199 E HN 0.101 nan 8.360 nan 0.000 0.442 200 I N 1.920 122.390 120.570 -0.166 0.000 2.533 200 I HA 0.270 4.441 4.170 0.001 0.000 0.290 200 I C -0.525 175.551 176.117 -0.068 0.000 1.056 200 I CA -0.481 60.780 61.300 -0.064 0.000 1.057 200 I CB 2.110 40.157 38.000 0.077 0.000 1.240 200 I HN 0.345 nan 8.210 nan 0.000 0.423 201 S N 6.553 122.208 115.700 -0.075 0.000 2.448 201 S HA 0.651 5.121 4.470 0.001 0.000 0.320 201 S C -0.615 174.076 174.600 0.151 0.000 1.071 201 S CA -0.550 57.650 58.200 0.000 0.000 1.113 201 S CB 0.059 63.162 63.200 -0.161 0.000 0.972 201 S HN 0.470 nan 8.310 nan 0.000 0.465 202 L N 4.974 126.271 121.223 0.124 0.000 2.281 202 L HA 0.585 4.925 4.340 0.001 0.000 0.285 202 L C 0.955 177.925 176.870 0.167 0.000 1.074 202 L CA -0.433 54.475 54.840 0.113 0.000 0.817 202 L CB 0.967 43.059 42.059 0.055 0.000 1.168 202 L HN 0.724 nan 8.230 nan 0.000 0.434 203 G N 0.768 109.659 108.800 0.151 0.000 2.448 203 G HA2 0.322 4.283 3.960 0.001 0.000 0.324 203 G HA3 0.322 4.283 3.960 0.001 0.000 0.324 203 G C -1.096 173.859 174.900 0.092 0.000 1.203 203 G CA -0.284 44.930 45.100 0.189 0.000 0.954 203 G HN 0.519 nan 8.290 nan 0.000 0.480 204 D N 1.590 122.082 120.400 0.154 0.000 2.781 204 D HA 0.175 4.815 4.640 0.001 0.000 0.254 204 D C 1.842 178.188 176.300 0.077 0.000 1.213 204 D CA -0.341 53.708 54.000 0.082 0.000 0.994 204 D CB -0.013 40.849 40.800 0.104 0.000 1.019 204 D HN 0.211 nan 8.370 nan 0.000 0.514 205 T N 1.116 115.628 114.554 -0.069 0.000 2.684 205 T HA -0.249 4.101 4.350 0.001 0.000 0.267 205 T C 1.705 176.226 174.700 -0.299 0.000 1.032 205 T CA 1.663 63.609 62.100 -0.257 0.000 1.155 205 T CB -0.235 68.413 68.868 -0.367 0.000 0.857 205 T HN 0.671 nan 8.240 nan 0.000 0.457 206 I N -1.642 118.841 120.570 -0.145 0.000 3.914 206 I HA 0.589 4.759 4.170 0.001 0.000 0.333 206 I C 1.359 177.552 176.117 0.125 0.000 1.449 206 I CA -0.199 61.085 61.300 -0.025 0.000 1.135 206 I CB -0.573 37.401 38.000 -0.043 0.000 1.073 206 I HN 0.240 nan 8.210 nan 0.000 0.401 207 G N 2.654 111.544 108.800 0.150 0.000 2.337 207 G HA2 -0.309 3.651 3.960 0.001 0.000 0.290 207 G HA3 -0.309 3.651 3.960 0.001 0.000 0.290 207 G C 0.800 175.865 174.900 0.275 0.000 1.003 207 G CA 0.804 46.034 45.100 0.216 0.000 0.825 207 G HN 0.813 nan 8.290 nan 0.000 0.509 208 V N -2.183 117.829 119.914 0.163 0.000 3.646 208 V HA 0.557 4.678 4.120 0.001 0.000 0.277 208 V C 1.460 177.529 176.094 -0.043 0.000 1.274 208 V CA 0.448 62.753 62.300 0.008 0.000 1.164 208 V CB -0.374 31.404 31.823 -0.075 0.000 0.926 208 V HN 0.852 nan 8.190 nan 0.000 0.442 209 G N 1.044 109.852 108.800 0.014 0.000 2.507 209 G HA2 0.540 4.501 3.960 0.001 0.000 0.271 209 G HA3 0.540 4.501 3.960 0.001 0.000 0.271 209 G C -0.090 174.809 174.900 -0.002 0.000 1.189 209 G CA 0.466 45.565 45.100 -0.003 0.000 0.859 209 G HN 0.710 nan 8.290 nan 0.000 0.542 210 T N -1.299 113.248 114.554 -0.012 0.000 2.906 210 T HA 0.596 4.946 4.350 0.001 0.000 0.295 210 T C -1.612 173.085 174.700 -0.005 0.000 1.061 210 T CA -1.508 60.587 62.100 -0.009 0.000 1.000 210 T CB 2.677 71.532 68.868 -0.022 0.000 1.103 210 T HN 0.272 nan 8.240 nan 0.000 0.486 211 P HA -0.247 nan 4.420 nan 0.000 0.219 211 P C 1.747 179.044 177.300 -0.005 0.000 1.158 211 P CA 2.242 65.341 63.100 -0.001 0.000 0.895 211 P CB -0.649 31.051 31.700 0.000 0.000 0.792 212 G N 0.131 108.926 108.800 -0.008 0.000 2.440 212 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 212 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 212 G C 1.551 176.444 174.900 -0.012 0.000 1.154 212 G CA 0.772 45.866 45.100 -0.010 0.000 0.767 212 G HN 0.165 nan 8.290 nan 0.000 0.552 213 I N 0.515 121.076 120.570 -0.014 0.000 2.252 213 I HA -0.053 4.117 4.170 0.001 0.000 0.245 213 I C 2.564 178.674 176.117 -0.011 0.000 1.102 213 I CA 1.013 62.303 61.300 -0.015 0.000 1.385 213 I CB -1.081 36.907 38.000 -0.020 0.000 1.064 213 I HN 0.222 nan 8.210 nan 0.000 0.414 214 M N 1.284 120.880 119.600 -0.006 0.000 2.086 214 M HA -0.229 4.251 4.480 0.001 0.000 0.261 214 M C 2.257 178.553 176.300 -0.005 0.000 1.067 214 M CA 1.921 57.219 55.300 -0.002 0.000 1.116 214 M CB -0.572 32.030 32.600 0.003 0.000 1.348 214 M HN 0.061 nan 8.290 nan 0.000 0.407 215 K N -0.386 120.010 120.400 -0.007 0.000 2.103 215 K HA -0.201 4.120 4.320 0.001 0.000 0.207 215 K C 1.457 178.051 176.600 -0.011 0.000 1.048 215 K CA 1.923 58.206 56.287 -0.008 0.000 0.930 215 K CB -0.230 32.265 32.500 -0.008 0.000 0.716 215 K HN 0.449 nan 8.250 nan 0.000 0.444 216 D N 0.399 120.792 120.400 -0.012 0.000 2.123 216 D HA -0.185 4.456 4.640 0.001 0.000 0.200 216 D C 1.881 178.172 176.300 -0.015 0.000 0.976 216 D CA 0.873 54.865 54.000 -0.013 0.000 0.831 216 D CB -0.115 40.677 40.800 -0.014 0.000 0.974 216 D HN 0.246 nan 8.370 nan 0.000 0.469 217 M N 0.871 120.462 119.600 -0.015 0.000 2.067 217 M HA -0.131 4.349 4.480 0.001 0.000 0.260 217 M C 2.216 178.505 176.300 -0.018 0.000 1.069 217 M CA 1.177 56.467 55.300 -0.016 0.000 1.117 217 M CB -0.667 31.924 32.600 -0.014 0.000 1.334 217 M HN -0.010 nan 8.290 nan 0.000 0.407 218 L N -0.337 120.877 121.223 -0.015 0.000 2.127 218 L HA -0.232 4.109 4.340 0.001 0.000 0.211 218 L C 2.706 179.561 176.870 -0.024 0.000 1.089 218 L CA 1.566 56.395 54.840 -0.019 0.000 0.757 218 L CB -0.764 41.286 42.059 -0.015 0.000 0.899 218 L HN 0.461 nan 8.230 nan 0.000 0.434 219 S N -0.243 115.445 115.700 -0.021 0.000 2.345 219 S HA -0.169 4.301 4.470 0.001 0.000 0.220 219 S C 2.156 176.741 174.600 -0.025 0.000 1.031 219 S CA 1.231 59.418 58.200 -0.022 0.000 0.996 219 S CB -0.067 63.123 63.200 -0.017 0.000 0.882 219 S HN 0.433 nan 8.310 nan 0.000 0.445 220 A N 0.918 123.724 122.820 -0.023 0.000 1.902 220 A HA -0.005 4.315 4.320 0.001 0.000 0.217 220 A C 2.358 179.924 177.584 -0.031 0.000 1.181 220 A CA 1.851 53.874 52.037 -0.023 0.000 0.623 220 A CB -1.106 17.882 19.000 -0.020 0.000 0.818 220 A HN 0.480 nan 8.150 nan 0.000 0.443 221 V N -0.100 119.793 119.914 -0.035 0.000 2.295 221 V HA -0.312 3.809 4.120 0.001 0.000 0.246 221 V C 2.522 178.577 176.094 -0.064 0.000 1.049 221 V CA 2.231 64.503 62.300 -0.048 0.000 1.024 221 V CB -0.755 31.041 31.823 -0.045 0.000 0.648 221 V HN 0.595 nan 8.190 nan 0.000 0.447 222 M N -0.440 119.126 119.600 -0.058 0.000 2.629 222 M HA -0.146 4.334 4.480 0.001 0.000 0.257 222 M C 2.056 178.318 176.300 -0.063 0.000 1.071 222 M CA 1.089 56.349 55.300 -0.067 0.000 1.077 222 M CB -0.253 32.317 32.600 -0.050 0.000 1.423 222 M HN 0.373 nan 8.290 nan 0.000 0.508 223 Q N 0.093 119.862 119.800 -0.051 0.000 2.212 223 Q HA -0.034 4.307 4.340 0.001 0.000 0.199 223 Q C 1.682 177.654 176.000 -0.046 0.000 0.950 223 Q CA 1.029 56.807 55.803 -0.040 0.000 0.863 223 Q CB 0.055 28.776 28.738 -0.028 0.000 0.944 223 Q HN 0.558 nan 8.270 nan 0.000 0.465 224 E N 0.121 120.287 120.200 -0.057 0.000 2.166 224 E HA 0.093 4.443 4.350 0.001 0.000 0.192 224 E C 0.380 176.910 176.600 -0.116 0.000 0.967 224 E CA 0.297 56.663 56.400 -0.055 0.000 0.840 224 E CB 0.768 30.445 29.700 -0.038 0.000 0.795 224 E HN 0.002 nan 8.360 nan 0.000 0.470 225 V N 4.369 124.170 119.914 -0.189 0.000 2.555 225 V HA 0.259 4.379 4.120 0.001 0.000 0.302 225 V C -2.292 173.593 176.094 -0.348 0.000 1.038 225 V CA -2.034 60.023 62.300 -0.406 0.000 0.887 225 V CB 1.971 33.552 31.823 -0.402 0.000 0.991 225 V HN 0.021 nan 8.190 nan 0.000 0.434 226 P HA 0.048 nan 4.420 nan 0.000 0.269 226 P C 0.604 177.797 177.300 -0.178 0.000 1.215 226 P CA -0.234 62.730 63.100 -0.228 0.000 0.780 226 P CB 1.164 32.760 31.700 -0.173 0.000 0.898 227 L N 2.673 123.836 121.223 -0.100 0.000 2.201 227 L HA -0.094 4.246 4.340 0.001 0.000 0.212 227 L C 2.418 179.258 176.870 -0.049 0.000 1.105 227 L CA 2.009 56.808 54.840 -0.068 0.000 0.775 227 L CB -1.686 40.347 42.059 -0.043 0.000 0.913 227 L HN 0.497 nan 8.230 nan 0.000 0.440 228 A N -1.120 121.680 122.820 -0.034 0.000 2.066 228 A HA 0.135 4.455 4.320 0.001 0.000 0.218 228 A C 2.134 179.714 177.584 -0.007 0.000 1.157 228 A CA 1.057 53.092 52.037 -0.005 0.000 0.670 228 A CB -0.649 18.364 19.000 0.023 0.000 0.804 228 A HN 0.411 nan 8.150 nan 0.000 0.453 229 A N -1.243 121.556 122.820 -0.036 0.000 2.307 229 A HA 0.518 4.839 4.320 0.001 0.000 0.218 229 A C 0.229 177.763 177.584 -0.083 0.000 1.228 229 A CA -0.013 52.000 52.037 -0.040 0.000 0.857 229 A CB -0.216 18.792 19.000 0.014 0.000 0.897 229 A HN 0.295 nan 8.150 nan 0.000 0.495 230 L N -0.099 121.080 121.223 -0.074 0.000 2.322 230 L HA 0.788 5.128 4.340 0.001 0.000 0.279 230 L C 0.204 177.048 176.870 -0.044 0.000 1.036 230 L CA -0.418 54.385 54.840 -0.062 0.000 0.807 230 L CB 1.374 43.398 42.059 -0.058 0.000 1.226 230 L HN 0.242 nan 8.230 nan 0.000 0.433 231 A N 2.735 125.538 122.820 -0.030 0.000 2.587 231 A HA 0.873 5.193 4.320 0.001 0.000 0.293 231 A C -1.627 175.980 177.584 0.038 0.000 1.087 231 A CA -0.526 51.508 52.037 -0.005 0.000 0.692 231 A CB 1.729 20.715 19.000 -0.024 0.000 1.291 231 A HN 0.328 nan 8.150 nan 0.000 0.407 232 V N 0.805 120.755 119.914 0.060 0.000 2.680 232 V HA 0.494 4.615 4.120 0.001 0.000 0.309 232 V C -0.835 175.348 176.094 0.149 0.000 1.052 232 V CA -0.367 61.989 62.300 0.093 0.000 0.908 232 V CB 1.790 33.643 31.823 0.051 0.000 1.001 232 V HN 0.987 nan 8.190 nan 0.000 0.431 233 H N 2.791 121.922 119.070 0.102 0.000 2.791 233 H HA 0.523 5.080 4.556 0.001 0.000 0.272 233 H C -0.872 174.522 175.328 0.111 0.000 1.188 233 H CA -0.251 55.874 56.048 0.128 0.000 1.436 233 H CB 0.611 30.521 29.762 0.245 0.000 1.467 233 H HN 0.760 nan 8.280 nan 0.000 0.500 234 C N 4.443 123.713 119.300 -0.051 0.000 2.330 234 C HA 0.325 4.786 4.460 0.001 0.000 0.344 234 C C 0.195 175.139 174.990 -0.076 0.000 1.273 234 C CA -0.687 58.337 59.018 0.011 0.000 1.879 234 C CB -0.020 27.721 27.740 0.002 0.000 2.376 234 C HN 0.794 nan 8.230 nan 0.000 0.534 235 H N 1.042 120.116 119.070 0.007 0.000 2.472 235 H HA 0.129 4.686 4.556 0.001 0.000 0.335 235 H C -0.347 174.990 175.328 0.014 0.000 1.136 235 H CA 0.139 56.192 56.048 0.008 0.000 1.264 235 H CB 1.638 31.432 29.762 0.053 0.000 1.486 235 H HN 0.658 nan 8.280 nan 0.000 0.517 236 D N 1.223 121.652 120.400 0.049 0.000 2.460 236 D HA 0.049 4.689 4.640 0.001 0.000 0.229 236 D C 1.018 177.324 176.300 0.010 0.000 1.170 236 D CA -0.006 54.012 54.000 0.030 0.000 0.827 236 D CB 0.309 41.101 40.800 -0.014 0.000 0.973 236 D HN 0.496 nan 8.370 nan 0.000 0.496 237 T N -0.333 114.222 114.554 0.002 0.000 2.653 237 T HA -0.245 4.105 4.350 0.001 0.000 0.268 237 T C 0.890 175.382 174.700 -0.346 0.000 1.035 237 T CA 1.399 63.382 62.100 -0.195 0.000 1.154 237 T CB -0.318 68.372 68.868 -0.297 0.000 0.862 237 T HN 0.350 nan 8.240 nan 0.000 0.441 238 Y N 0.593 120.911 120.300 0.029 0.000 2.625 238 Y HA 0.454 5.004 4.550 0.000 0.000 0.285 238 Y C 1.662 177.569 175.900 0.012 0.000 1.168 238 Y CA -0.510 57.600 58.100 0.017 0.000 1.250 238 Y CB -0.235 38.233 38.460 0.013 0.000 1.130 238 Y HN 0.327 nan 8.280 nan 0.000 0.526 239 G N 0.305 109.158 108.800 0.088 0.000 2.203 239 G HA2 -0.302 3.659 3.960 0.001 0.000 0.263 239 G HA3 -0.302 3.659 3.960 0.001 0.000 0.263 239 G C 0.999 175.939 174.900 0.066 0.000 1.012 239 G CA 0.538 45.673 45.100 0.059 0.000 0.749 239 G HN 0.374 nan 8.290 nan 0.000 0.512 240 Q N -0.995 118.858 119.800 0.089 0.000 2.378 240 Q HA 0.398 4.739 4.340 0.001 0.000 0.216 240 Q C 2.774 178.801 176.000 0.045 0.000 0.892 240 Q CA 1.000 56.843 55.803 0.067 0.000 0.931 240 Q CB -0.178 28.607 28.738 0.078 0.000 1.086 240 Q HN 0.797 nan 8.270 nan 0.000 0.528 241 A N 1.617 124.461 122.820 0.040 0.000 1.896 241 A HA -0.237 4.083 4.320 0.001 0.000 0.220 241 A C 2.081 179.666 177.584 0.002 0.000 1.206 241 A CA 1.817 53.862 52.037 0.014 0.000 0.647 241 A CB -0.779 18.211 19.000 -0.016 0.000 0.828 241 A HN 0.327 nan 8.150 nan 0.000 0.455 242 L N -0.863 120.362 121.223 0.003 0.000 2.141 242 L HA 0.013 4.353 4.340 0.001 0.000 0.209 242 L C 2.728 179.605 176.870 0.011 0.000 1.094 242 L CA 1.989 56.832 54.840 0.005 0.000 0.763 242 L CB -0.680 41.386 42.059 0.012 0.000 0.908 242 L HN 0.385 nan 8.230 nan 0.000 0.437 243 A N -0.637 122.192 122.820 0.015 0.000 1.872 243 A HA -0.208 4.113 4.320 0.001 0.000 0.214 243 A C 2.092 179.683 177.584 0.012 0.000 1.187 243 A CA 1.849 53.895 52.037 0.014 0.000 0.614 243 A CB -0.857 18.153 19.000 0.017 0.000 0.826 243 A HN 0.622 nan 8.150 nan 0.000 0.442 244 N N -0.658 118.051 118.700 0.015 0.000 2.149 244 N HA -0.130 4.611 4.740 0.001 0.000 0.188 244 N C 1.631 177.147 175.510 0.010 0.000 1.019 244 N CA 1.691 54.749 53.050 0.014 0.000 0.857 244 N CB -0.252 38.248 38.487 0.022 0.000 0.997 244 N HN 0.453 nan 8.380 nan 0.000 0.426 245 T N 1.683 116.242 114.554 0.007 0.000 2.708 245 T HA -0.097 4.253 4.350 0.001 0.000 0.266 245 T C 1.842 176.544 174.700 0.003 0.000 1.037 245 T CA 0.574 62.676 62.100 0.003 0.000 1.146 245 T CB -0.261 68.604 68.868 -0.005 0.000 0.865 245 T HN 0.200 nan 8.240 nan 0.000 0.435 246 L N 0.260 121.486 121.223 0.004 0.000 2.127 246 L HA -0.105 4.236 4.340 0.001 0.000 0.211 246 L C 2.427 179.298 176.870 0.002 0.000 1.089 246 L CA 1.475 56.317 54.840 0.003 0.000 0.757 246 L CB -0.351 41.712 42.059 0.006 0.000 0.899 246 L HN 0.334 nan 8.230 nan 0.000 0.434 247 M N -0.209 119.393 119.600 0.003 0.000 2.132 247 M HA -0.109 4.372 4.480 0.001 0.000 0.263 247 M C 2.228 178.528 176.300 -0.000 0.000 1.065 247 M CA 2.067 57.368 55.300 0.001 0.000 1.122 247 M CB -0.499 32.102 32.600 0.001 0.000 1.365 247 M HN 0.211 nan 8.290 nan 0.000 0.411 248 A N 0.099 122.920 122.820 0.001 0.000 1.902 248 A HA -0.128 4.192 4.320 0.001 0.000 0.217 248 A C 2.167 179.750 177.584 -0.002 0.000 1.181 248 A CA 1.827 53.864 52.037 0.000 0.000 0.623 248 A CB -1.154 17.849 19.000 0.004 0.000 0.818 248 A HN 0.585 nan 8.150 nan 0.000 0.443 249 L N -0.936 120.286 121.223 -0.001 0.000 2.017 249 L HA -0.263 4.077 4.340 0.001 0.000 0.208 249 L C 2.837 179.706 176.870 -0.003 0.000 1.073 249 L CA 1.712 56.551 54.840 -0.002 0.000 0.745 249 L CB -0.734 41.324 42.059 -0.001 0.000 0.894 249 L HN 0.485 nan 8.230 nan 0.000 0.432 250 Q N -0.847 118.951 119.800 -0.003 0.000 2.291 250 Q HA -0.143 4.197 4.340 0.001 0.000 0.206 250 Q C 2.144 178.141 176.000 -0.005 0.000 0.976 250 Q CA 1.000 56.801 55.803 -0.003 0.000 0.875 250 Q CB -0.017 28.719 28.738 -0.003 0.000 0.927 250 Q HN 0.478 nan 8.270 nan 0.000 0.450 251 M N -1.692 117.904 119.600 -0.006 0.000 2.492 251 M HA 0.052 4.532 4.480 0.001 0.000 0.262 251 M C 1.318 177.611 176.300 -0.011 0.000 1.090 251 M CA 1.278 56.573 55.300 -0.009 0.000 1.110 251 M CB 0.429 33.024 32.600 -0.010 0.000 1.407 251 M HN 0.468 nan 8.290 nan 0.000 0.470 252 G N -0.385 108.410 108.800 -0.009 0.000 2.428 252 G HA2 -0.179 3.781 3.960 0.001 0.000 0.199 252 G HA3 -0.179 3.781 3.960 0.001 0.000 0.199 252 G C 0.165 175.060 174.900 -0.009 0.000 1.005 252 G CA -0.148 44.946 45.100 -0.009 0.000 0.671 252 G HN 0.241 nan 8.290 nan 0.000 0.485 253 V N 2.312 122.220 119.914 -0.010 0.000 2.814 253 V HA 0.367 4.488 4.120 0.001 0.000 0.307 253 V C 1.494 177.586 176.094 -0.003 0.000 1.089 253 V CA 1.607 63.901 62.300 -0.009 0.000 1.212 253 V CB 1.414 33.232 31.823 -0.008 0.000 0.912 253 V HN 1.197 nan 8.190 nan 0.000 0.497 254 S N 1.793 117.492 115.700 -0.001 0.000 2.846 254 S HA 0.345 4.816 4.470 0.001 0.000 0.249 254 S C -0.275 174.329 174.600 0.006 0.000 1.028 254 S CA 0.132 58.335 58.200 0.005 0.000 1.043 254 S CB 0.829 64.036 63.200 0.011 0.000 0.990 254 S HN 1.126 nan 8.310 nan 0.000 0.564 255 V N 0.644 120.559 119.914 0.003 0.000 2.612 255 V HA 0.884 5.004 4.120 0.001 0.000 0.301 255 V C -0.878 175.220 176.094 0.006 0.000 1.059 255 V CA -0.310 61.992 62.300 0.004 0.000 0.886 255 V CB 1.524 33.348 31.823 0.003 0.000 1.007 255 V HN 0.679 nan 8.190 nan 0.000 0.426 256 V N 3.053 122.971 119.914 0.006 0.000 2.876 256 V HA 0.788 4.909 4.120 0.001 0.000 0.312 256 V C -0.980 175.120 176.094 0.010 0.000 1.085 256 V CA -0.453 61.853 62.300 0.010 0.000 0.945 256 V CB 2.223 34.043 31.823 -0.006 0.000 1.017 256 V HN 0.871 nan 8.190 nan 0.000 0.428 257 D N 3.430 123.842 120.400 0.020 0.000 2.210 257 D HA 0.740 5.381 4.640 0.001 0.000 0.249 257 D C 0.051 176.264 176.300 -0.146 0.000 1.062 257 D CA 0.305 54.307 54.000 0.003 0.000 0.891 257 D CB 1.707 42.626 40.800 0.199 0.000 1.186 257 D HN 1.130 nan 8.370 nan 0.000 0.432 258 S N -0.290 115.345 115.700 -0.109 0.000 2.596 258 S HA 0.659 5.129 4.470 0.001 0.000 0.270 258 S C -0.988 173.560 174.600 -0.086 0.000 1.155 258 S CA -0.948 57.170 58.200 -0.136 0.000 0.827 258 S CB 1.916 65.065 63.200 -0.086 0.000 1.130 258 S HN 0.179 nan 8.310 nan 0.000 0.467 259 S N 0.973 116.616 115.700 -0.094 0.000 2.502 259 S HA 0.575 5.045 4.470 0.001 0.000 0.304 259 S C 1.144 175.722 174.600 -0.036 0.000 1.097 259 S CA -0.434 57.737 58.200 -0.049 0.000 1.045 259 S CB 0.822 63.991 63.200 -0.053 0.000 1.019 259 S HN 1.042 nan 8.310 nan 0.000 0.481 260 V N 4.400 124.305 119.914 -0.014 0.000 2.299 260 V HA -0.325 3.796 4.120 0.001 0.000 0.244 260 V C 2.188 178.273 176.094 -0.014 0.000 1.002 260 V CA 2.424 64.720 62.300 -0.006 0.000 1.067 260 V CB -1.425 30.405 31.823 0.011 0.000 0.712 260 V HN 1.061 nan 8.190 nan 0.000 0.505 261 A N 0.144 122.956 122.820 -0.013 0.000 2.503 261 A HA 0.499 4.819 4.320 0.001 0.000 0.263 261 A C 1.586 179.153 177.584 -0.029 0.000 1.360 261 A CA 0.833 52.859 52.037 -0.019 0.000 0.969 261 A CB -0.850 18.139 19.000 -0.018 0.000 1.000 261 A HN 2.099 nan 8.150 nan 0.000 0.530 262 G N -0.602 108.176 108.800 -0.036 0.000 2.160 262 G HA2 -0.228 3.733 3.960 0.001 0.000 0.251 262 G HA3 -0.228 3.733 3.960 0.001 0.000 0.251 262 G C 0.178 175.055 174.900 -0.038 0.000 1.008 262 G CA 0.255 45.327 45.100 -0.047 0.000 0.724 262 G HN 0.505 nan 8.290 nan 0.000 0.514 263 L N -0.247 120.959 121.223 -0.029 0.000 2.492 263 L HA 0.422 4.762 4.340 0.001 0.000 0.280 263 L C 1.511 178.380 176.870 -0.002 0.000 1.240 263 L CA 1.437 56.268 54.840 -0.015 0.000 0.831 263 L CB 0.276 42.330 42.059 -0.009 0.000 1.100 263 L HN 1.356 nan 8.230 nan 0.000 0.505 264 G N 0.722 109.531 108.800 0.016 0.000 2.549 264 G HA2 0.320 4.280 3.960 0.001 0.000 0.404 264 G HA3 0.320 4.280 3.960 0.001 0.000 0.404 264 G C -0.545 174.390 174.900 0.057 0.000 1.292 264 G CA -0.509 44.623 45.100 0.054 0.000 0.935 264 G HN 1.171 nan 8.290 nan 0.000 0.512 265 G N -2.595 106.266 108.800 0.101 0.000 2.506 265 G HA2 0.584 4.545 3.960 0.001 0.000 0.292 265 G HA3 0.584 4.545 3.960 0.001 0.000 0.292 265 G C -0.978 173.975 174.900 0.088 0.000 1.425 265 G CA 0.563 45.707 45.100 0.073 0.000 0.788 265 G HN 1.936 nan 8.290 nan 0.000 0.490 266 C N 1.878 121.208 119.300 0.049 0.000 2.168 266 C HA 0.572 5.033 4.460 0.001 0.000 0.333 266 C C -0.800 174.183 174.990 -0.013 0.000 1.106 266 C CA -1.573 57.480 59.018 0.059 0.000 1.574 266 C CB 0.195 27.965 27.740 0.049 0.000 2.055 266 C HN 0.495 nan 8.230 nan 0.000 0.473 267 P HA -0.069 nan 4.420 nan 0.000 0.222 267 P C 0.281 177.386 177.300 -0.325 0.000 1.147 267 P CA 1.421 64.328 63.100 -0.321 0.000 0.790 267 P CB -0.017 31.372 31.700 -0.518 0.000 0.780 268 Y N -1.385 118.901 120.300 -0.023 0.000 2.517 268 Y HA 0.402 4.953 4.550 0.001 0.000 0.281 268 Y C 1.334 177.207 175.900 -0.045 0.000 1.125 268 Y CA -0.441 57.632 58.100 -0.045 0.000 1.283 268 Y CB -0.724 37.672 38.460 -0.107 0.000 1.042 268 Y HN -0.151 nan 8.280 nan 0.000 0.547 269 A N -0.141 122.751 122.820 0.120 0.000 2.346 269 A HA 0.495 4.816 4.320 0.001 0.000 0.313 269 A C -0.307 177.279 177.584 0.002 0.000 1.140 269 A CA -0.914 51.157 52.037 0.056 0.000 0.826 269 A CB 0.801 19.824 19.000 0.038 0.000 1.332 269 A HN 0.024 nan 8.150 nan 0.000 0.457 270 Q N 0.025 119.817 119.800 -0.013 0.000 2.379 270 Q HA -0.016 4.324 4.340 0.001 0.000 0.320 270 Q C 0.987 176.961 176.000 -0.042 0.000 1.153 270 Q CA 1.138 56.925 55.803 -0.026 0.000 0.993 270 Q CB -0.147 28.574 28.738 -0.029 0.000 1.265 270 Q HN 0.939 nan 8.270 nan 0.000 0.423 271 G N 0.635 109.414 108.800 -0.035 0.000 2.729 271 G HA2 0.282 4.242 3.960 0.001 0.000 0.275 271 G HA3 0.282 4.242 3.960 0.001 0.000 0.275 271 G C -0.140 174.734 174.900 -0.044 0.000 0.677 271 G CA 0.550 45.628 45.100 -0.037 0.000 2.102 271 G HN 0.602 nan 8.290 nan 0.000 0.567 272 A N 0.994 123.780 122.820 -0.057 0.000 2.443 272 A HA 0.872 5.192 4.320 0.001 0.000 0.278 272 A C 0.731 178.284 177.584 -0.053 0.000 1.252 272 A CA -0.483 51.512 52.037 -0.069 0.000 0.816 272 A CB 0.513 19.442 19.000 -0.118 0.000 1.369 272 A HN 0.600 nan 8.150 nan 0.000 0.446 273 S N -0.853 114.813 115.700 -0.055 0.000 2.536 273 S HA 0.228 4.698 4.470 0.001 0.000 0.294 273 S C 1.055 175.662 174.600 0.011 0.000 1.289 273 S CA 0.445 58.626 58.200 -0.031 0.000 1.035 273 S CB 0.227 63.403 63.200 -0.041 0.000 0.783 273 S HN 1.274 nan 8.310 nan 0.000 0.497 274 G N 2.276 111.093 108.800 0.028 0.000 2.727 274 G HA2 0.225 4.185 3.960 0.001 0.000 0.212 274 G HA3 0.225 4.185 3.960 0.001 0.000 0.212 274 G C 0.036 174.942 174.900 0.010 0.000 2.076 274 G CA -0.334 44.833 45.100 0.111 0.000 0.744 274 G HN 0.593 nan 8.290 nan 0.000 0.775 275 N N 0.089 118.687 118.700 -0.171 0.000 2.434 275 N HA 0.303 5.044 4.740 0.001 0.000 0.266 275 N C -0.655 174.713 175.510 -0.236 0.000 1.223 275 N CA -0.541 52.259 53.050 -0.415 0.000 0.972 275 N CB 1.918 40.183 38.487 -0.369 0.000 1.207 275 N HN 0.207 nan 8.380 nan 0.000 0.525 276 L N 1.348 122.418 121.223 -0.256 0.000 2.410 276 L HA 0.235 4.575 4.340 0.001 0.000 0.273 276 L C 0.125 176.927 176.870 -0.113 0.000 1.144 276 L CA -0.357 54.394 54.840 -0.148 0.000 0.863 276 L CB -0.158 41.818 42.059 -0.139 0.000 1.140 276 L HN 0.561 nan 8.230 nan 0.000 0.463 277 A N 4.036 126.812 122.820 -0.073 0.000 2.515 277 A HA 0.199 4.519 4.320 0.001 0.000 0.263 277 A C 1.356 178.915 177.584 -0.041 0.000 1.096 277 A CA 0.552 52.557 52.037 -0.053 0.000 0.769 277 A CB -0.456 18.519 19.000 -0.042 0.000 1.040 277 A HN 0.984 nan 8.150 nan 0.000 0.505 278 T N 2.558 117.088 114.554 -0.039 0.000 2.699 278 T HA -0.184 4.166 4.350 0.001 0.000 0.268 278 T C 1.632 176.328 174.700 -0.007 0.000 1.036 278 T CA 2.422 64.506 62.100 -0.027 0.000 1.147 278 T CB -0.189 68.665 68.868 -0.023 0.000 0.862 278 T HN 0.838 nan 8.240 nan 0.000 0.446 279 E N 1.005 121.203 120.200 -0.004 0.000 2.110 279 E HA -0.105 4.246 4.350 0.001 0.000 0.193 279 E C 2.029 178.654 176.600 0.041 0.000 0.988 279 E CA 1.154 57.563 56.400 0.015 0.000 0.804 279 E CB -0.172 29.528 29.700 -0.001 0.000 0.745 279 E HN 0.442 nan 8.360 nan 0.000 0.458 280 D N -0.200 120.210 120.400 0.017 0.000 2.269 280 D HA -0.083 4.557 4.640 0.001 0.000 0.208 280 D C 1.816 178.168 176.300 0.087 0.000 0.963 280 D CA 0.358 54.381 54.000 0.038 0.000 0.864 280 D CB -0.054 40.740 40.800 -0.009 0.000 0.936 280 D HN 0.112 nan 8.370 nan 0.000 0.505 281 L N 0.952 122.201 121.223 0.044 0.000 2.095 281 L HA -0.076 4.264 4.340 0.001 0.000 0.204 281 L C 2.158 179.051 176.870 0.038 0.000 1.080 281 L CA 1.091 55.949 54.840 0.030 0.000 0.759 281 L CB -0.446 41.610 42.059 -0.005 0.000 0.914 281 L HN 0.017 nan 8.230 nan 0.000 0.439 282 V N -2.420 117.518 119.914 0.040 0.000 2.970 282 V HA -0.202 3.918 4.120 0.001 0.000 0.260 282 V C 2.289 178.411 176.094 0.046 0.000 1.100 282 V CA 1.452 63.765 62.300 0.022 0.000 1.122 282 V CB -1.556 30.271 31.823 0.007 0.000 0.721 282 V HN 0.592 nan 8.190 nan 0.000 0.483 283 Y N 0.683 120.970 120.300 -0.021 0.000 2.263 283 Y HA -0.041 4.510 4.550 0.000 0.000 0.292 283 Y C 2.479 178.372 175.900 -0.012 0.000 1.130 283 Y CA 2.348 60.439 58.100 -0.014 0.000 1.179 283 Y CB 0.003 38.456 38.460 -0.013 0.000 0.998 283 Y HN 0.281 nan 8.280 nan 0.000 0.532 284 M N -0.646 118.981 119.600 0.046 0.000 2.077 284 M HA -0.163 4.317 4.480 0.001 0.000 0.261 284 M C 1.913 178.166 176.300 -0.077 0.000 1.070 284 M CA 1.819 57.106 55.300 -0.021 0.000 1.125 284 M CB -0.323 32.301 32.600 0.040 0.000 1.339 284 M HN 0.356 nan 8.290 nan 0.000 0.409 285 L N -0.041 121.154 121.223 -0.047 0.000 2.079 285 L HA -0.241 4.099 4.340 0.001 0.000 0.210 285 L C 2.288 179.115 176.870 -0.071 0.000 1.081 285 L CA 1.579 56.390 54.840 -0.048 0.000 0.752 285 L CB -0.896 41.142 42.059 -0.036 0.000 0.896 285 L HN 0.431 nan 8.230 nan 0.000 0.433 286 E N -0.118 120.020 120.200 -0.104 0.000 2.107 286 E HA -0.126 4.224 4.350 0.001 0.000 0.191 286 E C 2.212 178.722 176.600 -0.148 0.000 0.982 286 E CA 0.868 57.200 56.400 -0.113 0.000 0.809 286 E CB -0.163 29.467 29.700 -0.118 0.000 0.756 286 E HN 0.549 nan 8.360 nan 0.000 0.459 287 G N 0.619 109.279 108.800 -0.234 0.000 2.484 287 G HA2 -0.170 3.790 3.960 0.001 0.000 0.218 287 G HA3 -0.170 3.790 3.960 0.001 0.000 0.218 287 G C 1.267 176.096 174.900 -0.118 0.000 1.130 287 G CA 0.144 45.112 45.100 -0.220 0.000 0.784 287 G HN 0.087 nan 8.290 nan 0.000 0.543 288 L N 0.948 122.116 121.223 -0.092 0.000 2.612 288 L HA 0.330 4.670 4.340 0.001 0.000 0.230 288 L C 1.997 178.846 176.870 -0.036 0.000 1.140 288 L CA 0.327 55.136 54.840 -0.052 0.000 0.896 288 L CB -0.402 41.634 42.059 -0.039 0.000 1.065 288 L HN 0.330 nan 8.230 nan 0.000 0.447 289 G N 0.190 108.964 108.800 -0.043 0.000 2.233 289 G HA2 -0.317 3.643 3.960 0.001 0.000 0.270 289 G HA3 -0.317 3.643 3.960 0.001 0.000 0.270 289 G C 0.542 175.444 174.900 0.003 0.000 1.011 289 G CA 0.492 45.580 45.100 -0.020 0.000 0.762 289 G HN 0.365 nan 8.290 nan 0.000 0.511 290 I N 0.201 120.770 120.570 -0.000 0.000 2.396 290 I HA 0.270 4.441 4.170 0.001 0.000 0.292 290 I C 0.881 177.027 176.117 0.049 0.000 0.999 290 I CA -1.079 60.236 61.300 0.025 0.000 1.310 290 I CB 0.965 38.968 38.000 0.005 0.000 1.404 290 I HN 0.256 nan 8.210 nan 0.000 0.496 291 H N 4.295 123.357 119.070 -0.013 0.000 2.722 291 H HA 0.119 4.675 4.556 0.001 0.000 0.328 291 H C 0.750 176.074 175.328 -0.006 0.000 1.067 291 H CA 0.363 56.405 56.048 -0.009 0.000 1.447 291 H CB 1.034 30.793 29.762 -0.005 0.000 1.469 291 H HN 0.694 nan 8.280 nan 0.000 0.544 292 T N 0.410 114.630 114.554 -0.557 0.000 2.966 292 T HA 0.205 4.555 4.350 0.001 0.000 0.254 292 T C 1.578 175.970 174.700 -0.513 0.000 0.961 292 T CA 0.416 62.269 62.100 -0.411 0.000 0.915 292 T CB -0.178 68.577 68.868 -0.188 0.000 1.186 292 T HN 0.930 nan 8.240 nan 0.000 0.505 293 G N 1.151 109.543 108.800 -0.680 0.000 2.162 293 G HA2 -0.209 3.752 3.960 0.001 0.000 0.260 293 G HA3 -0.209 3.752 3.960 0.001 0.000 0.260 293 G C 0.017 174.847 174.900 -0.118 0.000 0.976 293 G CA 0.211 45.126 45.100 -0.310 0.000 0.655 293 G HN 0.854 nan 8.290 nan 0.000 0.533 294 V N 1.019 120.863 119.914 -0.117 0.000 2.472 294 V HA 0.454 4.574 4.120 0.001 0.000 0.290 294 V C 0.466 176.543 176.094 -0.028 0.000 1.037 294 V CA -0.983 61.282 62.300 -0.058 0.000 0.908 294 V CB 1.888 33.677 31.823 -0.057 0.000 0.985 294 V HN 0.367 nan 8.190 nan 0.000 0.454 295 N N 3.588 122.283 118.700 -0.008 0.000 2.521 295 N HA 0.075 4.816 4.740 0.001 0.000 0.236 295 N C 0.817 176.333 175.510 0.009 0.000 1.067 295 N CA -0.477 52.577 53.050 0.007 0.000 0.939 295 N CB 1.209 39.705 38.487 0.016 0.000 1.201 295 N HN 0.662 nan 8.380 nan 0.000 0.511 296 L N 4.256 125.488 121.223 0.015 0.000 2.189 296 L HA -0.193 4.148 4.340 0.001 0.000 0.214 296 L C 2.118 179.003 176.870 0.025 0.000 1.097 296 L CA 1.741 56.596 54.840 0.025 0.000 0.764 296 L CB -0.200 41.888 42.059 0.048 0.000 0.900 296 L HN 0.585 nan 8.230 nan 0.000 0.436 297 Q N -0.241 119.574 119.800 0.025 0.000 2.079 297 Q HA -0.182 4.159 4.340 0.001 0.000 0.200 297 Q C 2.183 178.194 176.000 0.019 0.000 0.974 297 Q CA 1.569 57.386 55.803 0.023 0.000 0.840 297 Q CB -0.380 28.372 28.738 0.023 0.000 0.898 297 Q HN 0.555 nan 8.270 nan 0.000 0.430 298 K N 0.593 121.002 120.400 0.016 0.000 2.228 298 K HA 0.063 4.383 4.320 0.001 0.000 0.202 298 K C 2.173 178.779 176.600 0.010 0.000 1.051 298 K CA 0.201 56.496 56.287 0.012 0.000 0.960 298 K CB -0.012 32.494 32.500 0.010 0.000 0.743 298 K HN 0.088 nan 8.250 nan 0.000 0.458 299 L N 1.153 122.381 121.223 0.009 0.000 2.046 299 L HA -0.171 4.169 4.340 0.001 0.000 0.208 299 L C 2.037 178.918 176.870 0.017 0.000 1.077 299 L CA 1.192 56.037 54.840 0.008 0.000 0.747 299 L CB -0.097 41.964 42.059 0.004 0.000 0.896 299 L HN 0.211 nan 8.230 nan 0.000 0.432 300 L N -0.352 120.882 121.223 0.019 0.000 2.083 300 L HA -0.245 4.096 4.340 0.001 0.000 0.209 300 L C 2.489 179.379 176.870 0.032 0.000 1.083 300 L CA 1.336 56.188 54.840 0.020 0.000 0.752 300 L CB -0.391 41.677 42.059 0.016 0.000 0.899 300 L HN 0.313 nan 8.230 nan 0.000 0.433 301 E N -0.088 120.132 120.200 0.034 0.000 2.051 301 E HA -0.240 4.111 4.350 0.001 0.000 0.192 301 E C 2.310 178.960 176.600 0.084 0.000 0.991 301 E CA 1.195 57.624 56.400 0.048 0.000 0.799 301 E CB -0.199 29.518 29.700 0.029 0.000 0.748 301 E HN 0.510 nan 8.360 nan 0.000 0.449 302 A N 1.164 124.025 122.820 0.068 0.000 1.940 302 A HA -0.131 4.189 4.320 0.001 0.000 0.219 302 A C 2.394 180.064 177.584 0.142 0.000 1.176 302 A CA 1.785 53.889 52.037 0.113 0.000 0.631 302 A CB -1.139 17.897 19.000 0.060 0.000 0.814 302 A HN 0.373 nan 8.150 nan 0.000 0.446 303 G N -0.030 108.817 108.800 0.078 0.000 2.421 303 G HA2 -0.330 3.631 3.960 0.001 0.000 0.216 303 G HA3 -0.330 3.631 3.960 0.001 0.000 0.216 303 G C 1.495 176.425 174.900 0.049 0.000 1.171 303 G CA 1.309 46.439 45.100 0.049 0.000 0.775 303 G HN 0.621 nan 8.290 nan 0.000 0.543 304 N N -0.296 118.442 118.700 0.064 0.000 2.166 304 N HA -0.122 4.618 4.740 0.001 0.000 0.186 304 N C 1.811 177.368 175.510 0.078 0.000 1.019 304 N CA 1.165 54.248 53.050 0.055 0.000 0.856 304 N CB -0.328 38.195 38.487 0.060 0.000 0.993 304 N HN 0.258 nan 8.380 nan 0.000 0.426 305 F N 0.726 120.673 119.950 -0.005 0.000 2.069 305 F HA -0.099 4.428 4.527 0.001 0.000 0.298 305 F C 2.032 177.829 175.800 -0.004 0.000 1.113 305 F CA 1.167 59.165 58.000 -0.004 0.000 1.214 305 F CB -0.795 38.204 39.000 -0.002 0.000 0.978 305 F HN 0.137 nan 8.300 nan 0.000 0.474 306 I N -0.115 120.303 120.570 -0.255 0.000 2.546 306 I HA -0.200 3.970 4.170 0.001 0.000 0.255 306 I C 2.233 178.208 176.117 -0.236 0.000 1.163 306 I CA 1.176 62.267 61.300 -0.349 0.000 1.457 306 I CB -0.975 36.967 38.000 -0.096 0.000 1.092 306 I HN 0.331 nan 8.210 nan 0.000 0.434 307 C N 0.378 119.597 119.300 -0.136 0.000 2.425 307 C HA -0.142 4.318 4.460 0.001 0.000 0.277 307 C C 2.683 177.603 174.990 -0.117 0.000 1.280 307 C CA 1.021 59.981 59.018 -0.097 0.000 1.744 307 C CB -1.040 26.668 27.740 -0.053 0.000 1.989 307 C HN 0.556 nan 8.230 nan 0.000 0.491 308 Q N 0.421 120.134 119.800 -0.144 0.000 2.137 308 Q HA -0.038 4.302 4.340 0.001 0.000 0.198 308 Q C 2.524 178.417 176.000 -0.178 0.000 0.960 308 Q CA 1.433 57.160 55.803 -0.128 0.000 0.847 308 Q CB -0.382 28.303 28.738 -0.089 0.000 0.915 308 Q HN 0.710 nan 8.270 nan 0.000 0.448 309 A N 1.014 123.644 122.820 -0.317 0.000 1.908 309 A HA -0.165 4.156 4.320 0.001 0.000 0.218 309 A C 1.934 179.407 177.584 -0.185 0.000 1.181 309 A CA 1.196 53.047 52.037 -0.311 0.000 0.627 309 A CB -0.367 18.323 19.000 -0.517 0.000 0.818 309 A HN 0.239 nan 8.150 nan 0.000 0.445 310 L N -0.448 120.675 121.223 -0.167 0.000 2.492 310 L HA 0.091 4.431 4.340 0.001 0.000 0.223 310 L C 1.099 177.921 176.870 -0.081 0.000 1.132 310 L CA 1.213 55.989 54.840 -0.106 0.000 0.850 310 L CB -1.107 40.896 42.059 -0.092 0.000 0.966 310 L HN 0.702 nan 8.230 nan 0.000 0.454 311 N N -0.249 118.400 118.700 -0.085 0.000 2.782 311 N HA -0.250 4.491 4.740 0.001 0.000 0.251 311 N C 0.205 175.685 175.510 -0.050 0.000 1.101 311 N CA 0.619 53.632 53.050 -0.061 0.000 0.764 311 N CB -0.259 38.198 38.487 -0.050 0.000 1.122 311 N HN 0.480 nan 8.380 nan 0.000 0.561 312 R N -0.226 120.242 120.500 -0.053 0.000 2.893 312 R HA 0.574 4.914 4.340 0.001 0.000 0.245 312 R C -0.657 175.620 176.300 -0.039 0.000 1.192 312 R CA -0.830 55.245 56.100 -0.042 0.000 1.077 312 R CB 0.509 30.784 30.300 -0.042 0.000 1.253 312 R HN -0.128 nan 8.270 nan 0.000 0.505 313 K N 0.309 120.689 120.400 -0.033 0.000 2.123 313 K HA 0.232 4.552 4.320 0.001 0.000 0.259 313 K C -0.428 176.154 176.600 -0.030 0.000 0.960 313 K CA -0.645 55.624 56.287 -0.029 0.000 0.872 313 K CB 2.013 34.497 32.500 -0.026 0.000 1.079 313 K HN 0.722 nan 8.250 nan 0.000 0.440 314 T N 0.095 114.632 114.554 -0.028 0.000 2.926 314 T HA 0.045 4.395 4.350 0.001 0.000 0.307 314 T C 0.833 175.514 174.700 -0.030 0.000 1.059 314 T CA 0.131 62.214 62.100 -0.028 0.000 1.122 314 T CB 0.364 69.217 68.868 -0.024 0.000 0.972 314 T HN 0.443 nan 8.240 nan 0.000 0.545 315 S N 2.447 118.128 115.700 -0.031 0.000 2.556 315 S HA 0.186 4.657 4.470 0.001 0.000 0.216 315 S C 0.674 175.252 174.600 -0.037 0.000 0.970 315 S CA -0.327 57.853 58.200 -0.034 0.000 0.912 315 S CB 0.165 63.345 63.200 -0.034 0.000 0.790 315 S HN 0.730 nan 8.310 nan 0.000 0.504 316 S N 1.997 117.674 115.700 -0.038 0.000 2.448 316 S HA 0.203 4.673 4.470 0.001 0.000 0.279 316 S C 1.257 175.824 174.600 -0.055 0.000 1.195 316 S CA -0.547 57.627 58.200 -0.044 0.000 1.051 316 S CB 0.309 63.486 63.200 -0.038 0.000 0.948 316 S HN 0.154 nan 8.310 nan 0.000 0.493 317 K N 3.784 124.144 120.400 -0.067 0.000 2.097 317 K HA -0.042 4.278 4.320 0.001 0.000 0.205 317 K C 1.920 178.449 176.600 -0.119 0.000 1.050 317 K CA 0.951 57.188 56.287 -0.083 0.000 0.938 317 K CB -0.477 31.972 32.500 -0.085 0.000 0.718 317 K HN 0.567 nan 8.250 nan 0.000 0.442 318 V N 1.525 121.350 119.914 -0.149 0.000 2.427 318 V HA -0.203 3.917 4.120 0.001 0.000 0.248 318 V C 2.448 178.473 176.094 -0.113 0.000 1.051 318 V CA 1.809 63.989 62.300 -0.199 0.000 1.048 318 V CB -0.650 31.043 31.823 -0.217 0.000 0.666 318 V HN 0.269 nan 8.190 nan 0.000 0.456 319 A N -0.709 122.067 122.820 -0.072 0.000 1.898 319 A HA -0.264 4.056 4.320 0.001 0.000 0.216 319 A C 2.171 179.729 177.584 -0.043 0.000 1.181 319 A CA 1.748 53.758 52.037 -0.044 0.000 0.620 319 A CB -0.435 18.547 19.000 -0.030 0.000 0.819 319 A HN 0.603 nan 8.150 nan 0.000 0.442 320 Q N -0.787 118.983 119.800 -0.050 0.000 2.170 320 Q HA -0.054 4.286 4.340 0.001 0.000 0.203 320 Q C 2.228 178.199 176.000 -0.047 0.000 0.976 320 Q CA 1.276 57.053 55.803 -0.044 0.000 0.858 320 Q CB -0.302 28.409 28.738 -0.045 0.000 0.907 320 Q HN 0.688 nan 8.270 nan 0.000 0.433 321 A N 0.027 122.806 122.820 -0.068 0.000 2.072 321 A HA -0.041 4.279 4.320 0.001 0.000 0.216 321 A C 1.988 179.542 177.584 -0.051 0.000 1.156 321 A CA 1.002 52.998 52.037 -0.068 0.000 0.701 321 A CB -0.154 18.781 19.000 -0.108 0.000 0.816 321 A HN 0.220 nan 8.150 nan 0.000 0.458 322 T N -1.601 112.925 114.554 -0.047 0.000 3.023 322 T HA 0.205 4.555 4.350 0.001 0.000 0.266 322 T C 0.429 175.120 174.700 -0.014 0.000 1.093 322 T CA 1.009 63.094 62.100 -0.026 0.000 1.129 322 T CB -0.763 68.093 68.868 -0.020 0.000 0.899 322 T HN 0.768 nan 8.240 nan 0.000 0.491 323 C N 0.000 119.290 119.300 -0.017 0.000 2.653 323 C HA 0.000 4.460 4.460 0.001 0.000 0.325 323 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 323 C CB 0.000 27.738 27.740 -0.004 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568