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_E 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 0.000 174.692 174.700 -0.013 0.000 1.109 28 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 28 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 29 L N 3.403 124.619 121.223 -0.012 0.000 2.461 29 L HA 0.377 4.718 4.340 0.000 0.000 0.272 29 L C -1.652 175.213 176.870 -0.009 0.000 1.197 29 L CA -1.403 53.430 54.840 -0.012 0.000 0.836 29 L CB -0.150 41.902 42.059 -0.012 0.000 1.105 29 L HN 0.493 nan 8.230 nan 0.000 0.477 30 P HA 0.167 nan 4.420 nan 0.000 0.276 30 P C -0.327 176.976 177.300 0.005 0.000 1.244 30 P CA -0.595 62.504 63.100 -0.002 0.000 0.801 30 P CB 1.254 32.953 31.700 -0.002 0.000 1.006 31 K N 0.517 120.923 120.400 0.010 0.000 2.167 31 K HA 0.003 4.323 4.320 0.000 0.000 0.203 31 K C 1.125 177.754 176.600 0.047 0.000 1.052 31 K CA 1.065 57.364 56.287 0.019 0.000 0.956 31 K CB 0.088 32.593 32.500 0.009 0.000 0.735 31 K HN 0.621 nan 8.250 nan 0.000 0.451 32 R N -0.381 120.151 120.500 0.054 0.000 2.564 32 R HA 0.477 4.817 4.340 0.000 0.000 0.284 32 R C -1.131 175.206 176.300 0.062 0.000 1.031 32 R CA -0.627 55.535 56.100 0.104 0.000 0.904 32 R CB 1.441 31.840 30.300 0.166 0.000 1.199 32 R HN -0.308 nan 8.270 nan 0.000 0.443 33 V N 3.032 122.968 119.914 0.035 0.000 2.417 33 V HA 0.310 4.430 4.120 0.000 0.000 0.291 33 V C -0.014 176.078 176.094 -0.004 0.000 1.024 33 V CA -0.772 61.530 62.300 0.004 0.000 0.861 33 V CB 1.710 33.520 31.823 -0.022 0.000 0.985 33 V HN 0.681 nan 8.190 nan 0.000 0.436 34 K N 5.998 126.400 120.400 0.004 0.000 2.284 34 K HA 0.435 4.755 4.320 0.000 0.000 0.287 34 K C -0.743 175.844 176.600 -0.021 0.000 1.081 34 K CA -0.316 55.971 56.287 0.001 0.000 0.910 34 K CB 0.468 32.980 32.500 0.021 0.000 1.088 34 K HN 0.615 nan 8.250 nan 0.000 0.478 35 I N 4.704 125.252 120.570 -0.037 0.000 2.342 35 I HA 0.089 4.259 4.170 0.000 0.000 0.291 35 I C -0.062 176.031 176.117 -0.039 0.000 1.010 35 I CA -0.928 60.345 61.300 -0.046 0.000 1.308 35 I CB 1.666 39.632 38.000 -0.056 0.000 1.400 35 I HN 0.213 nan 8.210 nan 0.000 0.488 36 V N 5.811 125.702 119.914 -0.038 0.000 2.270 36 V HA 0.109 4.229 4.120 0.000 0.000 0.263 36 V C 0.303 176.387 176.094 -0.016 0.000 1.066 36 V CA -0.567 61.722 62.300 -0.019 0.000 0.857 36 V CB 0.624 32.442 31.823 -0.010 0.000 1.099 36 V HN 0.667 nan 8.190 nan 0.000 0.476 37 E N 4.102 124.294 120.200 -0.012 0.000 2.366 37 E HA 0.149 4.499 4.350 0.000 0.000 0.266 37 E C 0.529 177.156 176.600 0.045 0.000 1.015 37 E CA 0.141 56.541 56.400 0.000 0.000 0.906 37 E CB 1.344 31.042 29.700 -0.003 0.000 0.979 37 E HN 0.514 nan 8.360 nan 0.000 0.443 38 V N 2.243 122.189 119.914 0.054 0.000 3.330 38 V HA 0.436 4.556 4.120 0.000 0.000 0.309 38 V C 1.318 177.475 176.094 0.104 0.000 1.481 38 V CA 0.493 62.864 62.300 0.118 0.000 1.068 38 V CB 0.305 32.246 31.823 0.196 0.000 0.935 38 V HN 0.603 nan 8.190 nan 0.000 0.453 39 G N 2.524 111.365 108.800 0.068 0.000 2.491 39 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 39 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 39 G C 0.241 175.188 174.900 0.079 0.000 1.180 39 G CA 1.657 46.796 45.100 0.065 0.000 0.774 39 G HN 0.615 nan 8.290 nan 0.000 0.562 40 P HA -0.120 nan 4.420 nan 0.000 0.218 40 P C 1.594 178.946 177.300 0.086 0.000 1.148 40 P CA 1.092 64.245 63.100 0.088 0.000 0.822 40 P CB 0.112 31.872 31.700 0.100 0.000 0.784 41 R N 0.336 120.898 120.500 0.104 0.000 1.970 41 R HA 0.022 4.362 4.340 0.000 0.000 0.200 41 R C 2.013 178.376 176.300 0.105 0.000 1.457 41 R CA 1.321 57.480 56.100 0.099 0.000 1.139 41 R CB -1.258 29.115 30.300 0.122 0.000 0.977 41 R HN -0.106 nan 8.270 nan 0.000 0.477 42 D N -0.487 120.004 120.400 0.152 0.000 2.149 42 D HA -0.095 4.545 4.640 0.000 0.000 0.198 42 D C 1.633 178.032 176.300 0.165 0.000 0.990 42 D CA 1.855 55.968 54.000 0.188 0.000 0.839 42 D CB -0.398 40.595 40.800 0.321 0.000 0.948 42 D HN 0.484 nan 8.370 nan 0.000 0.460 43 G N -0.180 108.700 108.800 0.132 0.000 2.414 43 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 43 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 43 G C 1.459 176.409 174.900 0.084 0.000 1.188 43 G CA 0.460 45.622 45.100 0.104 0.000 0.783 43 G HN 0.257 nan 8.290 nan 0.000 0.537 44 L N 0.447 121.712 121.223 0.070 0.000 2.093 44 L HA 0.043 4.384 4.340 0.000 0.000 0.208 44 L C 2.853 179.752 176.870 0.048 0.000 1.085 44 L CA 1.748 56.618 54.840 0.050 0.000 0.755 44 L CB -0.664 41.421 42.059 0.043 0.000 0.904 44 L HN 0.382 nan 8.230 nan 0.000 0.435 45 Q N -0.501 119.332 119.800 0.055 0.000 2.234 45 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 45 Q C 0.837 176.869 176.000 0.054 0.000 0.980 45 Q CA 1.885 57.715 55.803 0.046 0.000 0.869 45 Q CB 0.043 28.804 28.738 0.039 0.000 0.912 45 Q HN 0.562 nan 8.270 nan 0.000 0.436 46 N N 0.158 118.902 118.700 0.075 0.000 2.214 46 N HA 0.061 4.801 4.740 0.000 0.000 0.214 46 N C -1.013 174.535 175.510 0.063 0.000 1.132 46 N CA -0.173 52.924 53.050 0.078 0.000 0.856 46 N CB 0.703 39.261 38.487 0.118 0.000 1.020 46 N HN 0.129 nan 8.380 nan 0.000 0.509 47 E N 0.544 120.774 120.200 0.050 0.000 2.343 47 E HA 0.175 4.526 4.350 0.000 0.000 0.269 47 E C 0.604 177.217 176.600 0.022 0.000 1.047 47 E CA -0.147 56.274 56.400 0.035 0.000 0.874 47 E CB 0.818 30.534 29.700 0.027 0.000 1.033 47 E HN -0.175 nan 8.360 nan 0.000 0.409 48 K N 1.579 121.988 120.400 0.015 0.000 2.062 48 K HA 0.081 4.402 4.320 0.000 0.000 0.205 48 K C 0.109 176.709 176.600 0.001 0.000 1.051 48 K CA 0.963 57.254 56.287 0.007 0.000 0.941 48 K CB -0.105 32.397 32.500 0.004 0.000 0.719 48 K HN 0.411 nan 8.250 nan 0.000 0.440 49 N N 0.358 119.056 118.700 -0.004 0.000 2.482 49 N HA 0.314 5.054 4.740 0.000 0.000 0.279 49 N C -0.029 175.474 175.510 -0.011 0.000 1.182 49 N CA -0.529 52.514 53.050 -0.011 0.000 0.969 49 N CB 1.021 39.497 38.487 -0.019 0.000 1.201 49 N HN 0.081 nan 8.380 nan 0.000 0.523 50 I N -2.518 118.042 120.570 -0.016 0.000 2.797 50 I HA 0.747 4.917 4.170 0.000 0.000 0.307 50 I C -0.202 175.899 176.117 -0.026 0.000 1.033 50 I CA -1.189 60.102 61.300 -0.016 0.000 1.071 50 I CB 1.901 39.894 38.000 -0.013 0.000 1.255 50 I HN 0.190 nan 8.210 nan 0.000 0.445 51 V N 0.614 120.513 119.914 -0.025 0.000 2.914 51 V HA 0.679 4.799 4.120 0.000 0.000 0.314 51 V C 0.399 176.483 176.094 -0.017 0.000 1.084 51 V CA -0.464 61.816 62.300 -0.032 0.000 0.963 51 V CB 1.109 32.903 31.823 -0.048 0.000 1.025 51 V HN 1.067 nan 8.190 nan 0.000 0.432 52 S N 1.793 117.486 115.700 -0.012 0.000 2.598 52 S HA 0.084 4.554 4.470 0.000 0.000 0.256 52 S C 1.107 175.712 174.600 0.007 0.000 1.350 52 S CA 0.637 58.835 58.200 -0.003 0.000 0.984 52 S CB 0.298 63.501 63.200 0.004 0.000 0.930 52 S HN 0.960 nan 8.310 nan 0.000 0.577 53 T N 2.724 117.279 114.554 0.002 0.000 2.777 53 T HA 0.030 4.380 4.350 0.000 0.000 0.266 53 T C -0.774 173.944 174.700 0.029 0.000 1.040 53 T CA 1.365 63.467 62.100 0.004 0.000 1.141 53 T CB -1.316 67.543 68.868 -0.014 0.000 0.868 53 T HN 0.675 nan 8.240 nan 0.000 0.444 54 P HA -0.024 nan 4.420 nan 0.000 0.220 54 P C 1.618 178.988 177.300 0.117 0.000 1.148 54 P CA 0.956 64.092 63.100 0.061 0.000 0.803 54 P CB -0.403 31.329 31.700 0.052 0.000 0.782 55 V N -0.616 119.377 119.914 0.132 0.000 2.453 55 V HA -0.165 3.955 4.120 0.000 0.000 0.247 55 V C 2.508 178.748 176.094 0.244 0.000 1.048 55 V CA 1.413 63.856 62.300 0.239 0.000 1.049 55 V CB -1.533 30.333 31.823 0.071 0.000 0.672 55 V HN 0.044 nan 8.190 nan 0.000 0.457 56 K N 0.667 121.144 120.400 0.128 0.000 1.985 56 K HA -0.042 4.279 4.320 0.000 0.000 0.210 56 K C 2.189 178.852 176.600 0.105 0.000 1.047 56 K CA 2.044 58.395 56.287 0.107 0.000 0.932 56 K CB -0.480 32.054 32.500 0.057 0.000 0.716 56 K HN 0.380 nan 8.250 nan 0.000 0.439 57 I N 1.593 122.207 120.570 0.073 0.000 2.194 57 I HA -0.347 3.823 4.170 0.000 0.000 0.246 57 I C 2.639 178.781 176.117 0.043 0.000 1.093 57 I CA 1.410 62.738 61.300 0.047 0.000 1.355 57 I CB -0.274 37.744 38.000 0.030 0.000 1.046 57 I HN 0.219 nan 8.210 nan 0.000 0.413 58 K N 0.946 121.377 120.400 0.051 0.000 2.097 58 K HA -0.205 4.115 4.320 0.000 0.000 0.205 58 K C 2.213 178.763 176.600 -0.085 0.000 1.050 58 K CA 1.167 57.418 56.287 -0.059 0.000 0.938 58 K CB -0.075 32.329 32.500 -0.161 0.000 0.718 58 K HN 0.131 nan 8.250 nan 0.000 0.442 59 L N 1.618 122.908 121.223 0.112 0.000 2.046 59 L HA -0.120 4.220 4.340 0.000 0.000 0.208 59 L C 1.905 178.815 176.870 0.067 0.000 1.077 59 L CA 1.604 56.542 54.840 0.164 0.000 0.747 59 L CB -0.300 41.923 42.059 0.273 0.000 0.896 59 L HN 0.232 nan 8.230 nan 0.000 0.432 60 I N -0.305 120.307 120.570 0.070 0.000 2.286 60 I HA -0.259 3.911 4.170 0.000 0.000 0.248 60 I C 1.899 178.026 176.117 0.017 0.000 1.115 60 I CA 1.286 62.627 61.300 0.069 0.000 1.392 60 I CB -0.476 37.578 38.000 0.090 0.000 1.065 60 I HN 0.293 nan 8.210 nan 0.000 0.418 61 D N 0.426 120.823 120.400 -0.004 0.000 2.144 61 D HA -0.129 4.511 4.640 0.000 0.000 0.200 61 D C 2.305 178.538 176.300 -0.111 0.000 0.978 61 D CA 1.228 55.215 54.000 -0.022 0.000 0.833 61 D CB -0.130 40.708 40.800 0.063 0.000 0.961 61 D HN 0.297 nan 8.370 nan 0.000 0.470 62 M N -0.113 119.427 119.600 -0.099 0.000 2.175 62 M HA -0.072 4.408 4.480 0.000 0.000 0.264 62 M C 2.167 178.404 176.300 -0.105 0.000 1.063 62 M CA 0.935 56.169 55.300 -0.109 0.000 1.119 62 M CB -0.136 32.385 32.600 -0.131 0.000 1.377 62 M HN 0.014 nan 8.290 nan 0.000 0.415 63 L N -0.886 120.287 121.223 -0.083 0.000 2.093 63 L HA -0.160 4.180 4.340 0.000 0.000 0.208 63 L C 2.558 179.328 176.870 -0.166 0.000 1.085 63 L CA 0.922 55.714 54.840 -0.078 0.000 0.755 63 L CB -0.578 41.468 42.059 -0.022 0.000 0.904 63 L HN 0.240 nan 8.230 nan 0.000 0.435 64 S N -0.407 115.122 115.700 -0.284 0.000 2.382 64 S HA -0.185 4.285 4.470 0.000 0.000 0.228 64 S C 1.812 176.007 174.600 -0.675 0.000 1.027 64 S CA 1.256 59.105 58.200 -0.586 0.000 0.991 64 S CB -0.120 62.416 63.200 -1.108 0.000 0.823 64 S HN 0.454 nan 8.310 nan 0.000 0.469 65 E N 0.977 120.887 120.200 -0.484 0.000 2.158 65 E HA 0.088 4.438 4.350 0.000 0.000 0.191 65 E C 2.221 178.769 176.600 -0.088 0.000 0.982 65 E CA 0.660 56.949 56.400 -0.185 0.000 0.823 65 E CB -0.170 29.511 29.700 -0.032 0.000 0.766 65 E HN 0.478 nan 8.360 nan 0.000 0.468 66 A N 0.254 123.016 122.820 -0.097 0.000 2.125 66 A HA 0.007 4.327 4.320 0.000 0.000 0.219 66 A C 1.896 179.448 177.584 -0.055 0.000 1.156 66 A CA 1.579 53.583 52.037 -0.055 0.000 0.671 66 A CB -0.336 18.636 19.000 -0.048 0.000 0.794 66 A HN 0.412 nan 8.150 nan 0.000 0.459 67 G N -2.592 106.160 108.800 -0.080 0.000 2.380 67 G HA2 -0.121 3.839 3.960 0.000 0.000 0.197 67 G HA3 -0.121 3.839 3.960 0.000 0.000 0.197 67 G C -0.002 174.853 174.900 -0.076 0.000 1.001 67 G CA -0.147 44.915 45.100 -0.063 0.000 0.668 67 G HN 0.259 nan 8.290 nan 0.000 0.483 68 L N 2.615 123.785 121.223 -0.089 0.000 2.615 68 L HA 0.203 4.543 4.340 0.000 0.000 0.284 68 L C 1.967 178.771 176.870 -0.109 0.000 1.237 68 L CA 1.623 56.409 54.840 -0.089 0.000 0.905 68 L CB 0.581 42.592 42.059 -0.081 0.000 1.149 68 L HN 0.578 nan 8.230 nan 0.000 0.499 69 S N 1.333 116.980 115.700 -0.089 0.000 2.548 69 S HA 0.175 4.645 4.470 0.000 0.000 0.215 69 S C 0.379 174.895 174.600 -0.140 0.000 0.976 69 S CA -0.351 57.792 58.200 -0.095 0.000 0.908 69 S CB 0.343 63.520 63.200 -0.038 0.000 0.781 69 S HN 0.321 nan 8.310 nan 0.000 0.519 70 V N 2.212 122.049 119.914 -0.129 0.000 2.509 70 V HA 0.464 4.584 4.120 0.000 0.000 0.289 70 V C -1.117 174.920 176.094 -0.094 0.000 1.026 70 V CA -0.589 61.639 62.300 -0.121 0.000 0.872 70 V CB 1.440 33.244 31.823 -0.032 0.000 1.017 70 V HN 0.379 nan 8.190 nan 0.000 0.436 71 I N 3.244 123.736 120.570 -0.130 0.000 2.420 71 I HA 0.376 4.546 4.170 0.000 0.000 0.282 71 I C 0.426 176.608 176.117 0.108 0.000 1.019 71 I CA -0.410 60.892 61.300 0.003 0.000 1.130 71 I CB 1.729 39.755 38.000 0.044 0.000 1.262 71 I HN 0.595 nan 8.210 nan 0.000 0.454 72 E N 4.047 124.324 120.200 0.128 0.000 2.498 72 E HA -0.002 4.348 4.350 0.000 0.000 0.252 72 E C 0.465 177.176 176.600 0.184 0.000 1.025 72 E CA 0.196 56.702 56.400 0.177 0.000 0.938 72 E CB 0.844 30.665 29.700 0.202 0.000 0.947 72 E HN 0.602 nan 8.360 nan 0.000 0.478 73 T N 2.258 116.939 114.554 0.213 0.000 2.814 73 T HA -0.006 4.344 4.350 0.000 0.000 0.254 73 T C 0.736 175.516 174.700 0.133 0.000 1.037 73 T CA 0.953 63.168 62.100 0.191 0.000 1.143 73 T CB 0.230 69.231 68.868 0.221 0.000 0.866 73 T HN 0.559 nan 8.240 nan 0.000 0.431 74 T N -0.371 114.262 114.554 0.131 0.000 2.686 74 T HA 0.425 4.775 4.350 0.000 0.000 0.308 74 T C -2.059 172.673 174.700 0.053 0.000 1.667 74 T CA -0.649 61.486 62.100 0.057 0.000 0.987 74 T CB 1.425 70.284 68.868 -0.015 0.000 1.652 74 T HN 0.025 nan 8.240 nan 0.000 0.496 75 S N 0.737 116.417 115.700 -0.033 0.000 2.478 75 S HA 0.660 5.130 4.470 0.000 0.000 0.312 75 S C -0.880 173.578 174.600 -0.236 0.000 1.094 75 S CA -0.592 57.587 58.200 -0.035 0.000 1.081 75 S CB 0.163 63.339 63.200 -0.041 0.000 1.007 75 S HN 0.495 nan 8.310 nan 0.000 0.475 76 F N 4.534 124.343 119.950 -0.235 0.000 2.640 76 F HA 0.342 4.869 4.527 -0.000 0.000 0.354 76 F C 0.373 175.930 175.800 -0.404 0.000 1.213 76 F CA -0.075 57.572 58.000 -0.589 0.000 1.314 76 F CB 0.494 39.252 39.000 -0.403 0.000 1.679 76 F HN 0.323 nan 8.300 nan 0.000 0.622 77 V N 0.592 120.363 119.914 -0.239 0.000 2.815 77 V HA 0.435 4.555 4.120 0.000 0.000 0.314 77 V C 0.172 176.196 176.094 -0.115 0.000 1.064 77 V CA -0.803 61.439 62.300 -0.096 0.000 0.952 77 V CB 2.084 33.911 31.823 0.005 0.000 1.020 77 V HN 0.275 nan 8.190 nan 0.000 0.439 78 S N 6.184 121.714 115.700 -0.282 0.000 2.885 78 S HA 0.068 4.538 4.470 0.000 0.000 0.334 78 S C -1.477 172.981 174.600 -0.236 0.000 1.224 78 S CA 0.132 58.053 58.200 -0.466 0.000 1.080 78 S CB 0.492 62.867 63.200 -1.375 0.000 0.801 78 S HN 0.753 nan 8.310 nan 0.000 0.510 79 P HA -0.081 nan 4.420 nan 0.000 0.218 79 P C 1.106 178.378 177.300 -0.046 0.000 1.146 79 P CA 0.856 63.919 63.100 -0.061 0.000 0.813 79 P CB 0.168 31.819 31.700 -0.082 0.000 0.778 80 K N -2.138 118.196 120.400 -0.111 0.000 2.487 80 K HA -0.018 4.302 4.320 0.000 0.000 0.192 80 K C 0.743 177.518 176.600 0.293 0.000 1.027 80 K CA 0.618 56.917 56.287 0.020 0.000 1.054 80 K CB -0.174 32.323 32.500 -0.005 0.000 0.824 80 K HN 0.288 nan 8.250 nan 0.000 0.510 81 W N -0.965 120.342 121.300 0.012 0.000 2.968 81 W HA 0.197 4.857 4.660 0.000 0.000 0.253 81 W C 0.454 176.973 176.519 -0.000 0.000 1.150 81 W CA -0.339 57.009 57.345 0.005 0.000 1.463 81 W CB 0.207 29.671 29.460 0.007 0.000 0.906 81 W HN -0.281 nan 8.180 nan 0.000 0.650 82 V N 4.225 124.262 119.914 0.204 0.000 2.658 82 V HA 0.307 4.427 4.120 0.000 0.000 0.259 82 V C -1.695 174.434 176.094 0.058 0.000 0.933 82 V CA -1.583 60.783 62.300 0.110 0.000 0.871 82 V CB 1.563 33.445 31.823 0.098 0.000 1.062 82 V HN -0.245 nan 8.190 nan 0.000 0.479 83 P HA -0.132 nan 4.420 nan 0.000 0.225 83 P C 0.813 178.110 177.300 -0.005 0.000 1.148 83 P CA 1.005 64.110 63.100 0.008 0.000 0.779 83 P CB 0.366 32.071 31.700 0.009 0.000 0.780 84 Q N -1.209 118.595 119.800 0.007 0.000 2.500 84 Q HA 0.049 4.389 4.340 0.000 0.000 0.213 84 Q C 1.683 177.679 176.000 -0.007 0.000 0.974 84 Q CA 1.018 56.822 55.803 0.001 0.000 0.918 84 Q CB -0.472 28.273 28.738 0.011 0.000 0.980 84 Q HN 0.284 nan 8.270 nan 0.000 0.505 85 M N -1.360 118.237 119.600 -0.006 0.000 2.347 85 M HA 0.296 4.776 4.480 0.000 0.000 0.302 85 M C 1.359 177.639 176.300 -0.033 0.000 1.051 85 M CA 0.332 55.627 55.300 -0.009 0.000 0.988 85 M CB 0.346 32.953 32.600 0.011 0.000 1.475 85 M HN 0.298 nan 8.290 nan 0.000 0.530 86 G N 2.099 110.853 108.800 -0.077 0.000 2.475 86 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 86 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 86 G C 0.711 175.370 174.900 -0.402 0.000 1.125 86 G CA 1.241 46.227 45.100 -0.191 0.000 0.755 86 G HN 0.602 nan 8.290 nan 0.000 0.565 87 D N 0.456 120.692 120.400 -0.273 0.000 2.413 87 D HA 0.036 4.676 4.640 0.000 0.000 0.237 87 D C 1.430 177.551 176.300 -0.299 0.000 1.171 87 D CA -0.006 53.834 54.000 -0.267 0.000 0.839 87 D CB -0.918 39.801 40.800 -0.135 0.000 0.950 87 D HN 0.607 nan 8.370 nan 0.000 0.499 88 H N -1.773 117.113 119.070 -0.308 0.000 2.456 88 H HA -0.048 4.508 4.556 0.000 0.000 0.296 88 H C 1.261 176.249 175.328 -0.566 0.000 1.079 88 H CA 1.617 57.317 56.048 -0.579 0.000 1.322 88 H CB -0.806 28.337 29.762 -1.032 0.000 1.388 88 H HN 0.040 nan 8.280 nan 0.000 0.538 89 T N 1.042 115.487 114.554 -0.181 0.000 2.894 89 T HA -0.087 4.263 4.350 0.000 0.000 0.258 89 T C 1.689 176.432 174.700 0.072 0.000 1.043 89 T CA 1.038 63.235 62.100 0.161 0.000 1.141 89 T CB 0.037 69.019 68.868 0.190 0.000 0.873 89 T HN 0.549 nan 8.240 nan 0.000 0.449 90 E N 1.773 121.956 120.200 -0.029 0.000 2.106 90 E HA -0.056 4.294 4.350 0.000 0.000 0.192 90 E C 2.358 178.954 176.600 -0.006 0.000 0.984 90 E CA 0.727 57.116 56.400 -0.018 0.000 0.806 90 E CB -1.162 28.511 29.700 -0.045 0.000 0.750 90 E HN 0.335 nan 8.360 nan 0.000 0.458 91 V N 1.727 121.630 119.914 -0.019 0.000 2.295 91 V HA -0.238 3.882 4.120 0.000 0.000 0.246 91 V C 2.507 178.614 176.094 0.021 0.000 1.049 91 V CA 1.740 64.040 62.300 -0.001 0.000 1.024 91 V CB -0.635 31.184 31.823 -0.006 0.000 0.648 91 V HN 0.144 nan 8.190 nan 0.000 0.447 92 L N -0.133 121.130 121.223 0.066 0.000 2.093 92 L HA -0.095 4.245 4.340 0.000 0.000 0.208 92 L C 2.287 179.183 176.870 0.043 0.000 1.085 92 L CA 1.911 56.807 54.840 0.094 0.000 0.755 92 L CB -0.687 41.521 42.059 0.248 0.000 0.904 92 L HN 0.183 nan 8.230 nan 0.000 0.435 93 K N -1.155 119.278 120.400 0.054 0.000 2.217 93 K HA 0.032 4.352 4.320 0.000 0.000 0.202 93 K C 1.687 178.285 176.600 -0.003 0.000 1.051 93 K CA 0.868 57.170 56.287 0.026 0.000 0.952 93 K CB -0.217 32.306 32.500 0.037 0.000 0.736 93 K HN 0.505 nan 8.250 nan 0.000 0.453 94 G N 1.242 110.039 108.800 -0.006 0.000 2.986 94 G HA2 0.102 4.062 3.960 0.000 0.000 0.213 94 G HA3 0.102 4.062 3.960 0.000 0.000 0.213 94 G C 0.613 175.499 174.900 -0.024 0.000 1.156 94 G CA -0.311 44.782 45.100 -0.013 0.000 0.763 94 G HN 0.239 nan 8.290 nan 0.000 0.547 95 I N -1.744 118.793 120.570 -0.054 0.000 2.581 95 I HA 0.411 4.582 4.170 0.000 0.000 0.288 95 I C -0.268 175.796 176.117 -0.089 0.000 1.047 95 I CA -0.922 60.330 61.300 -0.080 0.000 1.374 95 I CB 0.834 38.731 38.000 -0.171 0.000 1.423 95 I HN -0.107 nan 8.210 nan 0.000 0.549 96 Q N 4.592 124.400 119.800 0.014 0.000 2.289 96 Q HA 0.164 4.504 4.340 0.000 0.000 0.273 96 Q C -0.753 175.311 176.000 0.106 0.000 1.029 96 Q CA -0.345 55.509 55.803 0.085 0.000 0.896 96 Q CB 0.625 29.521 28.738 0.264 0.000 1.182 96 Q HN 0.392 nan 8.270 nan 0.000 0.385 97 K N 3.622 124.037 120.400 0.025 0.000 2.142 97 K HA 0.181 4.501 4.320 0.000 0.000 0.250 97 K C -0.528 176.237 176.600 0.275 0.000 1.148 97 K CA -0.121 56.227 56.287 0.101 0.000 1.040 97 K CB -0.357 32.170 32.500 0.046 0.000 1.569 97 K HN 0.369 nan 8.250 nan 0.000 0.361 98 F N 2.306 122.387 119.950 0.218 0.000 2.586 98 F HA 0.071 4.598 4.527 0.000 0.000 0.344 98 F C -1.283 174.603 175.800 0.144 0.000 1.188 98 F CA -1.622 56.478 58.000 0.167 0.000 1.359 98 F CB -0.435 38.671 39.000 0.176 0.000 1.129 98 F HN 0.275 nan 8.300 nan 0.000 0.609 99 P HA 0.232 nan 4.420 nan 0.000 0.276 99 P C 0.339 177.721 177.300 0.138 0.000 1.235 99 P CA 0.385 63.570 63.100 0.140 0.000 0.772 99 P CB 0.703 32.451 31.700 0.081 0.000 0.871 100 G N 2.699 111.555 108.800 0.094 0.000 2.168 100 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 100 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 100 G C 0.048 174.966 174.900 0.029 0.000 0.997 100 G CA -0.198 44.936 45.100 0.056 0.000 0.708 100 G HN 0.498 nan 8.290 nan 0.000 0.520 101 I N 0.369 120.958 120.570 0.032 0.000 2.433 101 I HA 0.302 4.472 4.170 0.000 0.000 0.292 101 I C -0.009 175.931 176.117 -0.295 0.000 1.001 101 I CA -0.774 60.445 61.300 -0.134 0.000 1.119 101 I CB 1.687 39.599 38.000 -0.146 0.000 1.289 101 I HN 0.086 nan 8.210 nan 0.000 0.438 102 N N 5.156 123.630 118.700 -0.377 0.000 2.405 102 N HA 0.437 5.177 4.740 0.000 0.000 0.299 102 N C -1.575 173.631 175.510 -0.506 0.000 1.075 102 N CA -0.598 52.275 53.050 -0.294 0.000 0.884 102 N CB 1.467 39.903 38.487 -0.085 0.000 1.194 102 N HN 0.425 nan 8.380 nan 0.000 0.491 103 Y N 1.123 121.473 120.300 0.084 0.000 2.837 103 Y HA 0.295 4.845 4.550 -0.000 0.000 0.356 103 Y C -2.138 173.829 175.900 0.112 0.000 1.035 103 Y CA -2.024 56.132 58.100 0.093 0.000 1.165 103 Y CB 0.375 38.889 38.460 0.091 0.000 1.147 103 Y HN 0.367 nan 8.280 nan 0.000 0.628 104 P HA 0.230 nan 4.420 nan 0.000 0.274 104 P C -0.536 176.899 177.300 0.224 0.000 1.231 104 P CA -0.062 63.160 63.100 0.204 0.000 0.790 104 P CB 2.351 34.170 31.700 0.199 0.000 0.951 105 V N -0.293 119.751 119.914 0.216 0.000 2.841 105 V HA 0.411 4.531 4.120 0.000 0.000 0.310 105 V C -0.438 175.793 176.094 0.227 0.000 1.090 105 V CA -1.355 61.093 62.300 0.247 0.000 0.930 105 V CB 1.506 33.539 31.823 0.351 0.000 1.014 105 V HN 0.158 nan 8.190 nan 0.000 0.425 106 L N 3.970 125.317 121.223 0.207 0.000 2.453 106 L HA 0.564 4.905 4.340 0.000 0.000 0.272 106 L C 0.994 177.974 176.870 0.184 0.000 1.182 106 L CA 1.164 56.100 54.840 0.160 0.000 0.858 106 L CB 1.051 43.138 42.059 0.047 0.000 1.120 106 L HN 1.104 nan 8.230 nan 0.000 0.474 107 T N 0.596 115.260 114.554 0.184 0.000 3.135 107 T HA 0.355 4.705 4.350 0.000 0.000 0.357 107 T C -1.927 172.912 174.700 0.231 0.000 1.112 107 T CA -1.137 61.084 62.100 0.202 0.000 1.290 107 T CB 1.306 70.312 68.868 0.231 0.000 1.018 107 T HN 0.381 nan 8.240 nan 0.000 0.527 108 P HA -0.117 nan 4.420 nan 0.000 0.210 108 P C 0.480 177.939 177.300 0.266 0.000 1.191 108 P CA 1.126 64.384 63.100 0.264 0.000 0.917 108 P CB 0.000 31.821 31.700 0.201 0.000 0.778 109 N N -0.946 117.876 118.700 0.203 0.000 2.374 109 N HA 0.107 4.847 4.740 0.000 0.000 0.284 109 N C 0.949 176.562 175.510 0.172 0.000 1.280 109 N CA -0.533 52.619 53.050 0.170 0.000 0.963 109 N CB -0.421 38.154 38.487 0.147 0.000 1.141 109 N HN -0.135 nan 8.380 nan 0.000 0.565 110 L N -0.711 120.592 121.223 0.133 0.000 2.168 110 L HA 0.131 4.471 4.340 0.000 0.000 0.203 110 L C 2.121 179.095 176.870 0.173 0.000 1.078 110 L CA 1.455 56.377 54.840 0.135 0.000 0.780 110 L CB -0.861 41.236 42.059 0.065 0.000 0.939 110 L HN 0.811 nan 8.230 nan 0.000 0.451 111 K N -1.406 119.063 120.400 0.116 0.000 2.147 111 K HA -0.047 4.273 4.320 0.000 0.000 0.205 111 K C 1.912 178.566 176.600 0.090 0.000 1.049 111 K CA 1.438 57.782 56.287 0.094 0.000 0.936 111 K CB -1.103 31.431 32.500 0.056 0.000 0.722 111 K HN 0.265 nan 8.250 nan 0.000 0.446 112 G N 0.858 109.715 108.800 0.096 0.000 2.432 112 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 112 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 112 G C 1.259 176.180 174.900 0.035 0.000 1.135 112 G CA 0.574 45.723 45.100 0.081 0.000 0.767 112 G HN 0.419 nan 8.290 nan 0.000 0.550 113 F N 1.320 121.250 119.950 -0.034 0.000 2.128 113 F HA 0.099 4.626 4.527 0.000 0.000 0.295 113 F C 2.548 178.272 175.800 -0.126 0.000 1.100 113 F CA 1.680 59.636 58.000 -0.073 0.000 1.260 113 F CB -0.130 38.865 39.000 -0.007 0.000 1.009 113 F HN 0.221 nan 8.300 nan 0.000 0.476 114 E N 0.284 120.552 120.200 0.113 0.000 2.160 114 E HA -0.215 4.135 4.350 0.000 0.000 0.195 114 E C 2.232 178.732 176.600 -0.168 0.000 0.991 114 E CA 0.991 57.395 56.400 0.007 0.000 0.810 114 E CB -0.332 29.434 29.700 0.109 0.000 0.742 114 E HN 0.544 nan 8.360 nan 0.000 0.466 115 A N 0.966 123.677 122.820 -0.183 0.000 1.970 115 A HA 0.099 4.419 4.320 0.000 0.000 0.216 115 A C 2.284 179.481 177.584 -0.645 0.000 1.170 115 A CA 1.097 53.023 52.037 -0.185 0.000 0.645 115 A CB -0.250 18.810 19.000 0.100 0.000 0.816 115 A HN 0.274 nan 8.150 nan 0.000 0.447 116 A N -0.226 121.962 122.820 -1.054 0.000 1.858 116 A HA -0.023 4.297 4.320 0.000 0.000 0.216 116 A C 2.181 179.308 177.584 -0.762 0.000 1.190 116 A CA 1.818 53.013 52.037 -1.403 0.000 0.617 116 A CB -1.046 17.341 19.000 -1.022 0.000 0.827 116 A HN 0.376 nan 8.150 nan 0.000 0.443 117 V N 0.028 119.532 119.914 -0.683 0.000 2.332 117 V HA -0.276 3.844 4.120 0.000 0.000 0.248 117 V C 3.042 178.982 176.094 -0.257 0.000 1.055 117 V CA 2.011 64.042 62.300 -0.448 0.000 1.038 117 V CB -1.283 30.275 31.823 -0.441 0.000 0.651 117 V HN 0.625 nan 8.190 nan 0.000 0.450 118 A N -0.004 122.682 122.820 -0.223 0.000 1.933 118 A HA -0.062 4.258 4.320 0.000 0.000 0.218 118 A C 2.272 179.809 177.584 -0.079 0.000 1.175 118 A CA 1.793 53.764 52.037 -0.109 0.000 0.628 118 A CB -0.636 18.325 19.000 -0.065 0.000 0.814 118 A HN 0.610 nan 8.150 nan 0.000 0.444 119 A N -1.682 121.070 122.820 -0.113 0.000 2.239 119 A HA 0.388 4.708 4.320 0.000 0.000 0.209 119 A C 1.709 179.278 177.584 -0.024 0.000 1.171 119 A CA 1.243 53.276 52.037 -0.007 0.000 0.768 119 A CB -1.031 18.042 19.000 0.123 0.000 0.790 119 A HN 1.941 nan 8.150 nan 0.000 0.478 120 G N -2.072 106.681 108.800 -0.078 0.000 2.132 120 G HA2 0.136 4.096 3.960 0.000 0.000 0.228 120 G HA3 0.136 4.096 3.960 0.000 0.000 0.228 120 G C 0.335 175.207 174.900 -0.047 0.000 1.000 120 G CA 0.229 45.299 45.100 -0.050 0.000 0.693 120 G HN 1.537 nan 8.290 nan 0.000 0.515 121 A N -0.511 122.243 122.820 -0.110 0.000 2.386 121 A HA 0.713 5.033 4.320 0.000 0.000 0.248 121 A C 1.137 178.691 177.584 -0.049 0.000 1.082 121 A CA 0.952 52.943 52.037 -0.077 0.000 0.789 121 A CB 0.394 19.284 19.000 -0.184 0.000 1.025 121 A HN 0.520 nan 8.150 nan 0.000 0.490 122 K N -0.065 120.346 120.400 0.019 0.000 2.450 122 K HA 0.210 4.530 4.320 0.000 0.000 0.206 122 K C -0.008 176.626 176.600 0.057 0.000 1.148 122 K CA 0.236 56.543 56.287 0.032 0.000 1.014 122 K CB 1.020 33.551 32.500 0.052 0.000 0.966 122 K HN 0.772 nan 8.250 nan 0.000 0.566 123 E N 1.777 122.027 120.200 0.083 0.000 2.291 123 E HA 0.224 4.574 4.350 0.000 0.000 0.276 123 E C -1.318 175.371 176.600 0.148 0.000 0.896 123 E CA -0.718 55.764 56.400 0.137 0.000 0.774 123 E CB 2.052 31.851 29.700 0.164 0.000 1.227 123 E HN -0.013 nan 8.360 nan 0.000 0.413 124 V N 0.434 120.455 119.914 0.180 0.000 3.103 124 V HA 0.804 4.924 4.120 0.000 0.000 0.318 124 V C -0.607 175.616 176.094 0.214 0.000 1.114 124 V CA -0.694 61.716 62.300 0.184 0.000 1.020 124 V CB 1.800 33.747 31.823 0.206 0.000 1.085 124 V HN 0.394 nan 8.190 nan 0.000 0.446 125 V N 2.959 123.005 119.914 0.219 0.000 2.577 125 V HA 0.550 4.670 4.120 0.000 0.000 0.303 125 V C -0.187 176.041 176.094 0.224 0.000 1.042 125 V CA -0.356 62.091 62.300 0.246 0.000 0.872 125 V CB 1.409 33.428 31.823 0.327 0.000 0.998 125 V HN 0.979 nan 8.190 nan 0.000 0.423 126 I N 0.222 120.890 120.570 0.165 0.000 2.607 126 I HA 0.673 4.843 4.170 0.000 0.000 0.305 126 I C -1.225 175.003 176.117 0.186 0.000 0.995 126 I CA -0.545 60.766 61.300 0.017 0.000 1.148 126 I CB 1.794 39.480 38.000 -0.524 0.000 1.323 126 I HN 0.406 nan 8.210 nan 0.000 0.461 127 F N 3.260 123.236 119.950 0.044 0.000 2.361 127 F HA 0.724 5.251 4.527 0.000 0.000 0.364 127 F C 0.625 176.673 175.800 0.413 0.000 1.117 127 F CA -0.303 57.800 58.000 0.172 0.000 1.071 127 F CB 1.304 40.385 39.000 0.135 0.000 1.188 127 F HN 0.697 nan 8.300 nan 0.000 0.464 128 G N 1.932 110.858 108.800 0.210 0.000 2.887 128 G HA2 0.838 4.798 3.960 0.000 0.000 0.277 128 G HA3 0.838 4.798 3.960 0.000 0.000 0.277 128 G C -1.783 173.128 174.900 0.018 0.000 1.346 128 G CA -0.686 44.620 45.100 0.342 0.000 1.058 128 G HN 0.876 nan 8.290 nan 0.000 0.535 129 A N -2.171 120.673 122.820 0.039 0.000 2.566 129 A HA 0.701 5.021 4.320 0.000 0.000 0.297 129 A C 0.323 177.891 177.584 -0.026 0.000 1.059 129 A CA 0.379 52.374 52.037 -0.071 0.000 0.691 129 A CB 1.166 20.175 19.000 0.014 0.000 1.282 129 A HN 1.853 nan 8.150 nan 0.000 0.401 130 A N 0.665 123.433 122.820 -0.087 0.000 2.218 130 A HA 0.452 4.772 4.320 0.000 0.000 0.209 130 A C 1.134 178.713 177.584 -0.010 0.000 1.168 130 A CA 1.237 53.257 52.037 -0.029 0.000 0.804 130 A CB -0.152 18.809 19.000 -0.064 0.000 0.834 130 A HN 1.478 nan 8.150 nan 0.000 0.482 131 S N 0.096 115.786 115.700 -0.016 0.000 2.438 131 S HA 0.293 4.763 4.470 0.000 0.000 0.316 131 S C 0.785 175.463 174.600 0.129 0.000 1.084 131 S CA -0.614 57.620 58.200 0.058 0.000 1.107 131 S CB 0.459 63.698 63.200 0.066 0.000 0.981 131 S HN 0.378 nan 8.310 nan 0.000 0.466 132 E N 3.387 123.644 120.200 0.096 0.000 2.058 132 E HA -0.144 4.207 4.350 0.000 0.000 0.194 132 E C 1.737 178.390 176.600 0.088 0.000 0.997 132 E CA 0.905 57.352 56.400 0.078 0.000 0.801 132 E CB -0.264 29.468 29.700 0.053 0.000 0.746 132 E HN 0.646 nan 8.360 nan 0.000 0.450 133 L N 0.387 121.672 121.223 0.104 0.000 2.131 133 L HA -0.135 4.205 4.340 0.000 0.000 0.210 133 L C 2.141 179.075 176.870 0.107 0.000 1.092 133 L CA 1.327 56.210 54.840 0.071 0.000 0.759 133 L CB -0.568 41.549 42.059 0.096 0.000 0.903 133 L HN 0.028 nan 8.230 nan 0.000 0.435 134 F N -0.678 119.333 119.950 0.102 0.000 2.234 134 F HA -0.122 4.405 4.527 0.000 0.000 0.296 134 F C 2.280 178.112 175.800 0.053 0.000 1.089 134 F CA 1.668 59.754 58.000 0.143 0.000 1.343 134 F CB -0.479 38.563 39.000 0.070 0.000 1.040 134 F HN -0.009 nan 8.300 nan 0.000 0.498 135 T N 0.585 115.292 114.554 0.255 0.000 2.746 135 T HA -0.185 4.165 4.350 0.000 0.000 0.267 135 T C 1.910 176.611 174.700 0.001 0.000 1.039 135 T CA 1.695 63.875 62.100 0.133 0.000 1.142 135 T CB -0.201 68.713 68.868 0.077 0.000 0.866 135 T HN 0.225 nan 8.240 nan 0.000 0.444 136 K N 0.860 121.246 120.400 -0.023 0.000 2.097 136 K HA 0.036 4.357 4.320 0.000 0.000 0.205 136 K C 1.920 178.451 176.600 -0.115 0.000 1.050 136 K CA 0.827 57.074 56.287 -0.067 0.000 0.938 136 K CB 0.033 32.494 32.500 -0.065 0.000 0.718 136 K HN 0.203 nan 8.250 nan 0.000 0.442 137 K N 0.549 120.848 120.400 -0.169 0.000 2.522 137 K HA 0.035 4.355 4.320 0.000 0.000 0.194 137 K C 0.233 176.729 176.600 -0.174 0.000 1.026 137 K CA 0.418 56.582 56.287 -0.206 0.000 1.119 137 K CB 0.193 32.497 32.500 -0.326 0.000 0.856 137 K HN 0.096 nan 8.250 nan 0.000 0.513 138 N N -0.025 118.577 118.700 -0.163 0.000 2.082 138 N HA 0.162 4.902 4.740 0.000 0.000 0.228 138 N C 0.451 175.926 175.510 -0.058 0.000 1.341 138 N CA 0.077 53.061 53.050 -0.111 0.000 0.873 138 N CB 0.935 39.336 38.487 -0.144 0.000 1.137 138 N HN 0.119 nan 8.380 nan 0.000 0.505 139 I N -5.344 115.184 120.570 -0.070 0.000 4.342 139 I HA 0.218 4.388 4.170 0.000 0.000 0.398 139 I C -0.051 176.021 176.117 -0.075 0.000 1.045 139 I CA -0.218 61.043 61.300 -0.064 0.000 1.274 139 I CB -0.325 37.651 38.000 -0.040 0.000 2.603 139 I HN -0.126 nan 8.210 nan 0.000 0.799 140 N N 0.777 119.429 118.700 -0.081 0.000 2.885 140 N HA -0.219 4.521 4.740 0.000 0.000 0.215 140 N C 0.957 176.429 175.510 -0.064 0.000 0.893 140 N CA 1.607 54.611 53.050 -0.076 0.000 1.147 140 N CB -1.168 37.275 38.487 -0.074 0.000 0.967 140 N HN 0.749 nan 8.380 nan 0.000 0.601 141 C N 1.311 120.572 119.300 -0.065 0.000 2.480 141 C HA 0.733 5.193 4.460 0.000 0.000 0.358 141 C C 1.322 176.277 174.990 -0.058 0.000 1.309 141 C CA -0.442 58.538 59.018 -0.064 0.000 2.465 141 C CB 0.999 28.689 27.740 -0.084 0.000 2.379 141 C HN 0.409 nan 8.230 nan 0.000 0.642 142 S N 0.281 115.950 115.700 -0.052 0.000 2.687 142 S HA 0.490 4.960 4.470 0.000 0.000 0.283 142 S C 0.735 175.293 174.600 -0.071 0.000 1.170 142 S CA -0.753 57.425 58.200 -0.037 0.000 1.008 142 S CB 0.530 63.723 63.200 -0.012 0.000 1.026 142 S HN 0.728 nan 8.310 nan 0.000 0.541 143 I N 0.308 120.843 120.570 -0.058 0.000 2.450 143 I HA -0.268 3.902 4.170 0.000 0.000 0.260 143 I C 2.534 178.522 176.117 -0.214 0.000 1.145 143 I CA 1.816 63.029 61.300 -0.146 0.000 1.413 143 I CB -0.354 37.642 38.000 -0.008 0.000 1.090 143 I HN 0.774 nan 8.210 nan 0.000 0.445 144 E N 1.098 121.295 120.200 -0.005 0.000 2.024 144 E HA -0.148 4.202 4.350 0.000 0.000 0.190 144 E C 1.925 178.545 176.600 0.034 0.000 0.974 144 E CA 1.081 57.564 56.400 0.138 0.000 0.810 144 E CB -0.048 29.723 29.700 0.118 0.000 0.775 144 E HN 0.422 nan 8.360 nan 0.000 0.453 145 E N 0.284 120.465 120.200 -0.031 0.000 2.219 145 E HA -0.209 4.141 4.350 0.000 0.000 0.198 145 E C 1.959 178.462 176.600 -0.163 0.000 0.998 145 E CA 1.329 57.689 56.400 -0.065 0.000 0.818 145 E CB -0.256 29.405 29.700 -0.064 0.000 0.741 145 E HN 0.302 nan 8.360 nan 0.000 0.477 146 S N 0.403 115.940 115.700 -0.271 0.000 2.423 146 S HA -0.115 4.355 4.470 0.000 0.000 0.231 146 S C 1.813 175.987 174.600 -0.708 0.000 1.014 146 S CA 0.607 58.500 58.200 -0.512 0.000 0.965 146 S CB -0.496 62.408 63.200 -0.493 0.000 0.785 146 S HN 0.242 nan 8.310 nan 0.000 0.495 147 F N 2.349 122.153 119.950 -0.245 0.000 2.187 147 F HA -0.003 4.524 4.527 0.000 0.000 0.295 147 F C 2.960 178.673 175.800 -0.144 0.000 1.091 147 F CA 0.849 58.760 58.000 -0.148 0.000 1.308 147 F CB -0.438 38.531 39.000 -0.052 0.000 1.030 147 F HN 0.178 nan 8.300 nan 0.000 0.487 148 Q N 0.374 120.211 119.800 0.061 0.000 2.133 148 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 148 Q C 2.120 178.099 176.000 -0.035 0.000 0.991 148 Q CA 1.723 57.533 55.803 0.012 0.000 0.867 148 Q CB -0.442 28.291 28.738 -0.008 0.000 0.911 148 Q HN 0.454 nan 8.270 nan 0.000 0.417 149 R N 0.145 120.561 120.500 -0.139 0.000 2.062 149 R HA -0.076 4.264 4.340 0.000 0.000 0.231 149 R C 2.163 178.441 176.300 -0.037 0.000 1.136 149 R CA 1.564 57.574 56.100 -0.150 0.000 0.948 149 R CB -0.339 29.791 30.300 -0.283 0.000 0.845 149 R HN 0.258 nan 8.270 nan 0.000 0.430 150 F N 1.102 121.064 119.950 0.020 0.000 2.202 150 F HA -0.254 4.273 4.527 0.000 0.000 0.301 150 F C 2.160 177.940 175.800 -0.033 0.000 1.082 150 F CA 0.444 58.446 58.000 0.003 0.000 1.313 150 F CB -0.171 38.821 39.000 -0.014 0.000 1.024 150 F HN 0.106 nan 8.300 nan 0.000 0.495 151 D N 0.680 121.166 120.400 0.143 0.000 2.133 151 D HA -0.232 4.408 4.640 0.000 0.000 0.192 151 D C 2.320 178.618 176.300 -0.003 0.000 1.001 151 D CA 1.551 55.579 54.000 0.046 0.000 0.844 151 D CB -0.231 40.582 40.800 0.022 0.000 0.944 151 D HN 0.300 nan 8.370 nan 0.000 0.447 152 A N 0.856 123.670 122.820 -0.010 0.000 1.908 152 A HA -0.169 4.151 4.320 0.000 0.000 0.218 152 A C 2.371 179.869 177.584 -0.143 0.000 1.181 152 A CA 1.039 53.041 52.037 -0.059 0.000 0.627 152 A CB -0.668 18.308 19.000 -0.041 0.000 0.818 152 A HN 0.235 nan 8.150 nan 0.000 0.445 153 I N -0.495 120.000 120.570 -0.125 0.000 2.252 153 I HA -0.224 3.946 4.170 0.000 0.000 0.245 153 I C 2.364 178.319 176.117 -0.270 0.000 1.102 153 I CA 0.847 61.968 61.300 -0.300 0.000 1.385 153 I CB -0.377 37.579 38.000 -0.073 0.000 1.064 153 I HN 0.289 nan 8.210 nan 0.000 0.414 154 L N 0.470 121.636 121.223 -0.095 0.000 1.989 154 L HA -0.242 4.099 4.340 0.000 0.000 0.211 154 L C 2.596 179.416 176.870 -0.083 0.000 1.071 154 L CA 1.482 56.286 54.840 -0.059 0.000 0.749 154 L CB -0.576 41.468 42.059 -0.026 0.000 0.890 154 L HN 0.118 nan 8.230 nan 0.000 0.431 155 K N 0.176 120.522 120.400 -0.091 0.000 2.097 155 K HA -0.114 4.206 4.320 0.000 0.000 0.206 155 K C 2.090 178.625 176.600 -0.108 0.000 1.049 155 K CA 1.389 57.629 56.287 -0.079 0.000 0.933 155 K CB -0.666 31.794 32.500 -0.066 0.000 0.717 155 K HN 0.315 nan 8.250 nan 0.000 0.442 156 A N 0.819 123.504 122.820 -0.226 0.000 1.858 156 A HA -0.105 4.215 4.320 0.000 0.000 0.216 156 A C 2.379 179.881 177.584 -0.137 0.000 1.190 156 A CA 2.135 53.977 52.037 -0.324 0.000 0.617 156 A CB -1.093 17.383 19.000 -0.873 0.000 0.827 156 A HN 0.287 nan 8.150 nan 0.000 0.443 157 A N -0.814 121.925 122.820 -0.135 0.000 1.902 157 A HA -0.223 4.097 4.320 0.000 0.000 0.217 157 A C 2.130 179.786 177.584 0.120 0.000 1.181 157 A CA 1.731 53.891 52.037 0.204 0.000 0.623 157 A CB -0.647 18.496 19.000 0.238 0.000 0.818 157 A HN 0.666 nan 8.150 nan 0.000 0.443 158 Q N -0.389 119.438 119.800 0.045 0.000 2.124 158 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 158 Q C 2.230 178.249 176.000 0.031 0.000 0.977 158 Q CA 1.663 57.485 55.803 0.032 0.000 0.850 158 Q CB -0.170 28.571 28.738 0.005 0.000 0.901 158 Q HN 0.620 nan 8.270 nan 0.000 0.429 159 S N -0.062 115.654 115.700 0.027 0.000 2.489 159 S HA 0.044 4.514 4.470 0.000 0.000 0.228 159 S C 1.488 176.120 174.600 0.053 0.000 0.995 159 S CA 0.729 58.946 58.200 0.029 0.000 0.934 159 S CB 0.250 63.459 63.200 0.015 0.000 0.771 159 S HN 0.408 nan 8.310 nan 0.000 0.522 160 A N 0.809 123.682 122.820 0.089 0.000 2.431 160 A HA 0.410 4.730 4.320 0.000 0.000 0.239 160 A C 0.251 177.882 177.584 0.079 0.000 1.230 160 A CA -0.444 51.653 52.037 0.100 0.000 0.928 160 A CB -0.123 18.979 19.000 0.170 0.000 1.006 160 A HN 0.358 nan 8.150 nan 0.000 0.520 161 N N -0.511 118.231 118.700 0.070 0.000 2.681 161 N HA -0.128 4.612 4.740 0.000 0.000 0.259 161 N C -1.022 174.523 175.510 0.059 0.000 1.066 161 N CA 0.926 54.007 53.050 0.052 0.000 0.717 161 N CB -1.218 37.287 38.487 0.031 0.000 0.885 161 N HN 0.569 nan 8.380 nan 0.000 0.547 162 I N 0.128 120.754 120.570 0.093 0.000 2.533 162 I HA 0.242 4.412 4.170 0.000 0.000 0.290 162 I C 0.082 176.274 176.117 0.125 0.000 1.056 162 I CA -0.799 60.563 61.300 0.103 0.000 1.057 162 I CB 1.892 39.973 38.000 0.136 0.000 1.240 162 I HN 0.069 nan 8.210 nan 0.000 0.423 163 S N 4.550 120.313 115.700 0.105 0.000 2.562 163 S HA 0.328 4.798 4.470 0.000 0.000 0.281 163 S C -0.198 174.565 174.600 0.272 0.000 1.333 163 S CA -0.533 57.763 58.200 0.159 0.000 1.052 163 S CB 1.130 64.355 63.200 0.041 0.000 0.884 163 S HN 0.327 nan 8.310 nan 0.000 0.506 164 V N 3.707 123.816 119.914 0.326 0.000 2.444 164 V HA 0.488 4.608 4.120 0.000 0.000 0.294 164 V C 0.127 176.338 176.094 0.195 0.000 1.022 164 V CA -0.795 61.655 62.300 0.250 0.000 0.850 164 V CB 1.430 33.354 31.823 0.169 0.000 0.992 164 V HN 0.834 nan 8.190 nan 0.000 0.426 165 R N 3.080 123.652 120.500 0.121 0.000 2.604 165 R HA 0.782 5.122 4.340 0.000 0.000 0.287 165 R C -0.024 176.300 176.300 0.040 0.000 0.970 165 R CA -0.283 55.770 56.100 -0.080 0.000 0.946 165 R CB 1.892 32.118 30.300 -0.123 0.000 1.127 165 R HN 0.845 nan 8.270 nan 0.000 0.473 166 G N 2.159 110.943 108.800 -0.027 0.000 2.416 166 G HA2 0.387 4.347 3.960 0.000 0.000 0.329 166 G HA3 0.387 4.347 3.960 0.000 0.000 0.329 166 G C -1.816 172.932 174.900 -0.253 0.000 1.173 166 G CA -0.447 44.634 45.100 -0.032 0.000 0.929 166 G HN 0.518 nan 8.290 nan 0.000 0.475 167 Y N 1.203 121.261 120.300 -0.402 0.000 2.331 167 Y HA 0.440 4.990 4.550 0.000 0.000 0.338 167 Y C -0.058 175.429 175.900 -0.688 0.000 0.976 167 Y CA -0.382 57.409 58.100 -0.515 0.000 1.137 167 Y CB 2.430 40.530 38.460 -0.599 0.000 1.172 167 Y HN 0.281 nan 8.280 nan 0.000 0.478 168 V N 5.042 124.675 119.914 -0.468 0.000 2.284 168 V HA 0.247 4.367 4.120 0.000 0.000 0.274 168 V C -0.238 175.637 176.094 -0.366 0.000 1.023 168 V CA -0.691 61.348 62.300 -0.435 0.000 0.808 168 V CB 0.793 32.376 31.823 -0.400 0.000 1.035 168 V HN 0.846 nan 8.190 nan 0.000 0.445 169 S N 2.229 117.673 115.700 -0.427 0.000 2.681 169 S HA 0.366 4.836 4.470 0.000 0.000 0.270 169 S C 0.687 175.017 174.600 -0.451 0.000 1.209 169 S CA -0.033 57.900 58.200 -0.445 0.000 0.988 169 S CB 1.173 64.034 63.200 -0.566 0.000 1.006 169 S HN 1.006 nan 8.310 nan 0.000 0.558 170 C N -0.386 118.648 119.300 -0.443 0.000 4.432 170 C HA -0.131 4.329 4.460 0.000 0.000 0.294 170 C C 1.785 176.633 174.990 -0.235 0.000 1.398 170 C CA 0.331 59.122 59.018 -0.379 0.000 1.988 170 C CB -2.970 24.474 27.740 -0.494 0.000 1.251 170 C HN 1.078 nan 8.230 nan 0.000 0.791 171 A N -1.048 121.652 122.820 -0.200 0.000 2.119 171 A HA 0.291 4.611 4.320 0.000 0.000 0.216 171 A C 1.408 178.925 177.584 -0.111 0.000 1.152 171 A CA 1.412 53.362 52.037 -0.145 0.000 0.708 171 A CB -0.052 18.861 19.000 -0.145 0.000 0.805 171 A HN 0.752 nan 8.150 nan 0.000 0.460 172 L N -1.204 119.951 121.223 -0.113 0.000 3.267 172 L HA 0.472 4.812 4.340 0.000 0.000 0.289 172 L C 0.505 177.311 176.870 -0.106 0.000 1.260 172 L CA 0.167 54.951 54.840 -0.094 0.000 1.034 172 L CB 0.420 42.429 42.059 -0.082 0.000 1.413 172 L HN 0.443 nan 8.230 nan 0.000 0.594 173 G N -0.449 108.281 108.800 -0.117 0.000 2.345 173 G HA2 0.150 4.110 3.960 0.000 0.000 0.310 173 G HA3 0.150 4.110 3.960 0.000 0.000 0.310 173 G C -2.045 172.771 174.900 -0.140 0.000 1.476 173 G CA -0.495 44.537 45.100 -0.115 0.000 0.978 173 G HN -0.065 nan 8.290 nan 0.000 0.656 174 C N 2.767 122.002 119.300 -0.109 0.000 2.608 174 C HA 0.818 5.278 4.460 0.000 0.000 0.325 174 C C -1.174 173.763 174.990 -0.089 0.000 1.147 174 C CA -1.235 57.715 59.018 -0.112 0.000 1.359 174 C CB 1.699 29.415 27.740 -0.040 0.000 1.912 174 C HN 0.663 nan 8.230 nan 0.000 0.466 175 P HA -0.095 nan 4.420 nan 0.000 0.222 175 P C 0.555 177.743 177.300 -0.186 0.000 1.147 175 P CA 1.671 64.641 63.100 -0.217 0.000 0.790 175 P CB 0.231 31.729 31.700 -0.337 0.000 0.780 176 Y N 0.292 120.660 120.300 0.113 0.000 2.333 176 Y HA 0.175 4.725 4.550 0.000 0.000 0.287 176 Y C 2.650 178.586 175.900 0.059 0.000 1.149 176 Y CA -0.007 58.148 58.100 0.091 0.000 1.193 176 Y CB -0.559 37.963 38.460 0.103 0.000 1.175 176 Y HN -0.185 nan 8.280 nan 0.000 0.518 177 E N 0.738 121.077 120.200 0.231 0.000 2.418 177 E HA 0.077 4.427 4.350 0.000 0.000 0.197 177 E C 1.268 177.908 176.600 0.066 0.000 1.026 177 E CA 0.515 56.991 56.400 0.125 0.000 0.862 177 E CB -0.156 29.607 29.700 0.106 0.000 0.799 177 E HN 0.582 nan 8.360 nan 0.000 0.518 178 G N 2.137 110.964 108.800 0.045 0.000 2.536 178 G HA2 -0.358 3.602 3.960 0.000 0.000 0.280 178 G HA3 -0.358 3.602 3.960 0.000 0.000 0.280 178 G C -0.279 174.613 174.900 -0.015 0.000 1.152 178 G CA -0.040 45.065 45.100 0.008 0.000 0.970 178 G HN 0.214 nan 8.290 nan 0.000 0.549 179 K N 0.672 121.064 120.400 -0.014 0.000 2.451 179 K HA 0.331 4.651 4.320 0.000 0.000 0.280 179 K C -0.006 176.582 176.600 -0.020 0.000 1.020 179 K CA 0.142 56.415 56.287 -0.024 0.000 1.008 179 K CB 0.476 32.966 32.500 -0.017 0.000 0.917 179 K HN 0.305 nan 8.250 nan 0.000 0.478 180 I N 2.480 123.030 120.570 -0.034 0.000 2.406 180 I HA 0.048 4.218 4.170 0.000 0.000 0.290 180 I C 0.629 176.729 176.117 -0.028 0.000 0.999 180 I CA -0.493 60.788 61.300 -0.031 0.000 1.124 180 I CB 1.396 39.363 38.000 -0.054 0.000 1.289 180 I HN 0.632 nan 8.210 nan 0.000 0.441 181 S N 6.881 122.571 115.700 -0.016 0.000 2.564 181 S HA 0.304 4.774 4.470 0.000 0.000 0.278 181 S C -1.838 172.751 174.600 -0.018 0.000 1.333 181 S CA -0.746 57.446 58.200 -0.014 0.000 1.048 181 S CB 1.177 64.374 63.200 -0.004 0.000 0.900 181 S HN 0.414 nan 8.310 nan 0.000 0.505 182 P HA -0.080 nan 4.420 nan 0.000 0.217 182 P C 1.538 178.829 177.300 -0.016 0.000 1.148 182 P CA 1.786 64.872 63.100 -0.024 0.000 0.828 182 P CB -0.141 31.545 31.700 -0.024 0.000 0.783 183 A N -0.113 122.703 122.820 -0.007 0.000 1.877 183 A HA -0.241 4.079 4.320 0.000 0.000 0.216 183 A C 2.286 179.877 177.584 0.011 0.000 1.186 183 A CA 2.188 54.226 52.037 0.001 0.000 0.620 183 A CB -1.199 17.803 19.000 0.005 0.000 0.822 183 A HN 0.037 nan 8.150 nan 0.000 0.443 184 K N -0.050 120.357 120.400 0.013 0.000 2.063 184 K HA -0.097 4.223 4.320 0.000 0.000 0.208 184 K C 1.682 178.300 176.600 0.029 0.000 1.048 184 K CA 1.955 58.258 56.287 0.027 0.000 0.928 184 K CB -0.716 31.797 32.500 0.022 0.000 0.713 184 K HN 0.239 nan 8.250 nan 0.000 0.442 185 V N 0.696 120.610 119.914 0.002 0.000 2.307 185 V HA -0.184 3.936 4.120 0.000 0.000 0.245 185 V C 2.349 178.442 176.094 -0.002 0.000 1.045 185 V CA 1.907 64.198 62.300 -0.014 0.000 1.024 185 V CB -1.059 30.736 31.823 -0.046 0.000 0.651 185 V HN 0.448 nan 8.190 nan 0.000 0.449 186 A N -0.455 122.363 122.820 -0.005 0.000 2.024 186 A HA -0.281 4.040 4.320 0.000 0.000 0.220 186 A C 2.279 179.878 177.584 0.025 0.000 1.164 186 A CA 2.089 54.124 52.037 -0.003 0.000 0.643 186 A CB -0.452 18.543 19.000 -0.009 0.000 0.806 186 A HN 0.674 nan 8.150 nan 0.000 0.451 187 E N -0.105 120.122 120.200 0.045 0.000 2.033 187 E HA -0.118 4.232 4.350 0.000 0.000 0.189 187 E C 2.034 178.708 176.600 0.122 0.000 0.979 187 E CA 1.551 57.992 56.400 0.069 0.000 0.802 187 E CB -0.161 29.581 29.700 0.072 0.000 0.763 187 E HN 0.523 nan 8.360 nan 0.000 0.449 188 V N -0.471 119.555 119.914 0.185 0.000 2.667 188 V HA -0.124 3.996 4.120 0.000 0.000 0.252 188 V C 1.972 178.279 176.094 0.354 0.000 1.065 188 V CA 2.100 64.622 62.300 0.370 0.000 1.083 188 V CB -0.672 31.401 31.823 0.416 0.000 0.692 188 V HN 0.193 nan 8.190 nan 0.000 0.468 189 T N 0.488 115.137 114.554 0.158 0.000 2.821 189 T HA -0.106 4.244 4.350 0.000 0.000 0.267 189 T C 1.838 176.633 174.700 0.158 0.000 1.046 189 T CA 1.948 64.105 62.100 0.095 0.000 1.139 189 T CB -0.297 68.562 68.868 -0.015 0.000 0.871 189 T HN 0.521 nan 8.240 nan 0.000 0.454 190 K N 1.551 122.022 120.400 0.117 0.000 2.148 190 K HA -0.005 4.315 4.320 0.000 0.000 0.204 190 K C 2.109 178.782 176.600 0.123 0.000 1.050 190 K CA 1.277 57.631 56.287 0.111 0.000 0.942 190 K CB -0.186 32.350 32.500 0.059 0.000 0.724 190 K HN 0.033 nan 8.250 nan 0.000 0.446 191 K N -0.487 119.966 120.400 0.088 0.000 2.057 191 K HA 0.015 4.335 4.320 0.000 0.000 0.206 191 K C 1.751 178.325 176.600 -0.043 0.000 1.050 191 K CA 1.386 57.614 56.287 -0.099 0.000 0.935 191 K CB -0.495 31.769 32.500 -0.394 0.000 0.715 191 K HN 0.109 nan 8.250 nan 0.000 0.439 192 F N -0.587 119.374 119.950 0.019 0.000 2.134 192 F HA -0.119 4.408 4.527 0.000 0.000 0.299 192 F C 2.199 178.033 175.800 0.056 0.000 1.097 192 F CA 1.511 59.555 58.000 0.073 0.000 1.264 192 F CB -0.718 38.344 39.000 0.102 0.000 1.001 192 F HN 0.117 nan 8.300 nan 0.000 0.479 193 Y N 0.582 120.979 120.300 0.163 0.000 2.224 193 Y HA -0.248 4.302 4.550 0.000 0.000 0.289 193 Y C 2.543 178.466 175.900 0.038 0.000 1.146 193 Y CA 1.570 59.717 58.100 0.078 0.000 1.182 193 Y CB -0.290 38.199 38.460 0.048 0.000 0.983 193 Y HN 0.062 nan 8.280 nan 0.000 0.524 194 S N -1.058 114.634 115.700 -0.013 0.000 2.593 194 S HA 0.007 4.477 4.470 0.000 0.000 0.217 194 S C 1.503 176.033 174.600 -0.118 0.000 0.966 194 S CA 0.435 58.576 58.200 -0.099 0.000 0.914 194 S CB -0.247 62.941 63.200 -0.020 0.000 0.776 194 S HN 0.512 nan 8.310 nan 0.000 0.523 195 M N 0.267 119.799 119.600 -0.112 0.000 2.516 195 M HA 0.292 4.772 4.480 0.000 0.000 0.259 195 M C 1.716 177.964 176.300 -0.087 0.000 1.146 195 M CA 1.022 56.255 55.300 -0.112 0.000 1.122 195 M CB 0.648 33.159 32.600 -0.150 0.000 1.341 195 M HN 0.645 nan 8.290 nan 0.000 0.478 196 G N -0.691 108.057 108.800 -0.087 0.000 3.468 196 G HA2 -0.103 3.857 3.960 0.000 0.000 0.219 196 G HA3 -0.103 3.857 3.960 0.000 0.000 0.219 196 G C -0.089 174.813 174.900 0.003 0.000 0.968 196 G CA -0.694 44.375 45.100 -0.052 0.000 0.851 196 G HN 0.338 nan 8.290 nan 0.000 0.524 197 C N 2.926 122.251 119.300 0.041 0.000 2.638 197 C HA 0.349 4.809 4.460 0.000 0.000 0.410 197 C C 1.873 176.919 174.990 0.094 0.000 1.404 197 C CA 0.625 59.702 59.018 0.098 0.000 1.651 197 C CB -1.616 26.234 27.740 0.183 0.000 2.495 197 C HN 0.571 nan 8.230 nan 0.000 0.606 198 Y N 0.876 121.225 120.300 0.082 0.000 2.516 198 Y HA 0.178 4.729 4.550 0.000 0.000 0.291 198 Y C 0.704 176.712 175.900 0.180 0.000 1.131 198 Y CA 0.672 58.836 58.100 0.106 0.000 1.281 198 Y CB -0.081 38.421 38.460 0.071 0.000 1.013 198 Y HN 0.743 nan 8.280 nan 0.000 0.554 199 E N 0.190 120.076 120.200 -0.524 0.000 2.372 199 E HA 0.550 4.900 4.350 0.000 0.000 0.279 199 E C -2.127 174.294 176.600 -0.299 0.000 0.946 199 E CA -0.945 55.194 56.400 -0.435 0.000 0.769 199 E CB 1.633 30.864 29.700 -0.782 0.000 1.230 199 E HN 0.123 nan 8.360 nan 0.000 0.442 200 I N 1.965 122.408 120.570 -0.212 0.000 2.545 200 I HA 0.279 4.449 4.170 0.000 0.000 0.292 200 I C -0.482 175.460 176.117 -0.292 0.000 1.040 200 I CA -0.467 60.683 61.300 -0.250 0.000 1.068 200 I CB 2.136 40.010 38.000 -0.209 0.000 1.251 200 I HN 0.339 nan 8.210 nan 0.000 0.424 201 S N 6.317 121.781 115.700 -0.393 0.000 2.423 201 S HA 0.525 4.996 4.470 0.000 0.000 0.317 201 S C -0.639 173.739 174.600 -0.370 0.000 1.065 201 S CA -0.626 57.322 58.200 -0.421 0.000 1.111 201 S CB 0.006 62.777 63.200 -0.716 0.000 0.968 201 S HN 0.338 nan 8.310 nan 0.000 0.474 202 L N 5.238 126.314 121.223 -0.246 0.000 2.385 202 L HA 0.454 4.794 4.340 0.000 0.000 0.281 202 L C 1.007 177.788 176.870 -0.147 0.000 1.106 202 L CA 0.137 54.858 54.840 -0.198 0.000 0.856 202 L CB -0.107 41.865 42.059 -0.145 0.000 1.186 202 L HN 0.752 nan 8.230 nan 0.000 0.453 203 G N 1.832 110.529 108.800 -0.173 0.000 2.470 203 G HA2 0.340 4.300 3.960 0.000 0.000 0.320 203 G HA3 0.340 4.300 3.960 0.000 0.000 0.320 203 G C -0.623 174.245 174.900 -0.054 0.000 1.245 203 G CA -0.319 44.729 45.100 -0.086 0.000 0.935 203 G HN 0.520 nan 8.290 nan 0.000 0.476 204 D N 2.320 122.748 120.400 0.047 0.000 2.631 204 D HA 0.164 4.804 4.640 0.000 0.000 0.227 204 D C 1.745 178.118 176.300 0.121 0.000 1.146 204 D CA -0.308 53.704 54.000 0.021 0.000 1.009 204 D CB 0.219 41.032 40.800 0.021 0.000 1.057 204 D HN 0.199 nan 8.370 nan 0.000 0.509 205 T N 1.813 116.372 114.554 0.008 0.000 2.653 205 T HA -0.217 4.133 4.350 0.000 0.000 0.268 205 T C 1.847 176.382 174.700 -0.275 0.000 1.035 205 T CA 1.679 63.712 62.100 -0.111 0.000 1.154 205 T CB -0.180 68.554 68.868 -0.223 0.000 0.862 205 T HN 0.679 nan 8.240 nan 0.000 0.441 206 I N -1.064 119.418 120.570 -0.148 0.000 3.578 206 I HA 0.427 4.597 4.170 0.000 0.000 0.295 206 I C 1.415 177.517 176.117 -0.026 0.000 1.280 206 I CA 0.252 61.498 61.300 -0.090 0.000 1.347 206 I CB -0.781 37.166 38.000 -0.087 0.000 1.051 206 I HN 0.292 nan 8.210 nan 0.000 0.460 207 G N 2.580 111.376 108.800 -0.007 0.000 2.314 207 G HA2 -0.240 3.720 3.960 0.000 0.000 0.292 207 G HA3 -0.240 3.720 3.960 0.000 0.000 0.292 207 G C 0.596 175.350 174.900 -0.243 0.000 1.059 207 G CA 0.533 45.645 45.100 0.018 0.000 0.982 207 G HN 0.868 nan 8.290 nan 0.000 0.505 208 V N -2.362 117.336 119.914 -0.361 0.000 3.578 208 V HA 0.638 4.758 4.120 0.000 0.000 0.290 208 V C 1.462 177.374 176.094 -0.305 0.000 1.376 208 V CA 0.842 62.786 62.300 -0.594 0.000 1.083 208 V CB -0.012 31.519 31.823 -0.487 0.000 0.911 208 V HN 1.124 nan 8.190 nan 0.000 0.433 209 G N 1.423 110.118 108.800 -0.176 0.000 2.606 209 G HA2 0.501 4.461 3.960 0.000 0.000 0.252 209 G HA3 0.501 4.461 3.960 0.000 0.000 0.252 209 G C -0.014 174.843 174.900 -0.072 0.000 1.206 209 G CA 0.705 45.742 45.100 -0.105 0.000 0.861 209 G HN 0.766 nan 8.290 nan 0.000 0.561 210 T N -1.290 113.234 114.554 -0.050 0.000 2.883 210 T HA 0.591 4.941 4.350 0.000 0.000 0.296 210 T C -1.834 172.852 174.700 -0.023 0.000 1.117 210 T CA -1.435 60.649 62.100 -0.027 0.000 1.006 210 T CB 2.428 71.283 68.868 -0.021 0.000 1.191 210 T HN 0.253 nan 8.240 nan 0.000 0.508 211 P HA -0.226 nan 4.420 nan 0.000 0.219 211 P C 1.723 179.012 177.300 -0.019 0.000 1.158 211 P CA 2.144 65.235 63.100 -0.015 0.000 0.895 211 P CB -0.616 31.078 31.700 -0.009 0.000 0.792 212 G N 0.142 108.932 108.800 -0.018 0.000 2.421 212 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 212 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 212 G C 1.565 176.450 174.900 -0.025 0.000 1.171 212 G CA 0.570 45.658 45.100 -0.019 0.000 0.775 212 G HN 0.138 nan 8.290 nan 0.000 0.543 213 I N 0.736 121.288 120.570 -0.030 0.000 2.208 213 I HA -0.138 4.032 4.170 0.000 0.000 0.245 213 I C 2.603 178.697 176.117 -0.039 0.000 1.097 213 I CA 1.284 62.562 61.300 -0.037 0.000 1.363 213 I CB -1.016 36.956 38.000 -0.047 0.000 1.051 213 I HN 0.233 nan 8.210 nan 0.000 0.413 214 M N 1.403 120.981 119.600 -0.038 0.000 2.067 214 M HA -0.235 4.245 4.480 0.000 0.000 0.260 214 M C 2.287 178.565 176.300 -0.037 0.000 1.069 214 M CA 1.965 57.242 55.300 -0.039 0.000 1.117 214 M CB -0.692 31.888 32.600 -0.034 0.000 1.334 214 M HN 0.089 nan 8.290 nan 0.000 0.407 215 K N -0.481 119.901 120.400 -0.031 0.000 2.103 215 K HA -0.203 4.117 4.320 0.000 0.000 0.207 215 K C 1.389 177.971 176.600 -0.030 0.000 1.048 215 K CA 1.982 58.252 56.287 -0.029 0.000 0.930 215 K CB -0.274 32.212 32.500 -0.023 0.000 0.716 215 K HN 0.433 nan 8.250 nan 0.000 0.444 216 D N 0.421 120.803 120.400 -0.029 0.000 2.149 216 D HA -0.172 4.468 4.640 0.000 0.000 0.201 216 D C 1.842 178.122 176.300 -0.032 0.000 0.972 216 D CA 0.800 54.783 54.000 -0.028 0.000 0.835 216 D CB -0.080 40.705 40.800 -0.025 0.000 0.966 216 D HN 0.276 nan 8.370 nan 0.000 0.476 217 M N 0.668 120.245 119.600 -0.038 0.000 2.077 217 M HA -0.114 4.366 4.480 0.000 0.000 0.261 217 M C 2.132 178.403 176.300 -0.048 0.000 1.070 217 M CA 1.099 56.373 55.300 -0.045 0.000 1.125 217 M CB -0.539 32.029 32.600 -0.054 0.000 1.339 217 M HN -0.026 nan 8.290 nan 0.000 0.409 218 L N -0.447 120.747 121.223 -0.049 0.000 1.970 218 L HA -0.252 4.088 4.340 0.000 0.000 0.212 218 L C 2.555 179.397 176.870 -0.046 0.000 1.071 218 L CA 1.568 56.377 54.840 -0.052 0.000 0.751 218 L CB -1.096 40.934 42.059 -0.049 0.000 0.889 218 L HN 0.309 nan 8.230 nan 0.000 0.432 219 S N -0.414 115.264 115.700 -0.038 0.000 2.390 219 S HA -0.354 4.116 4.470 0.000 0.000 0.234 219 S C 2.106 176.686 174.600 -0.034 0.000 1.063 219 S CA 1.728 59.908 58.200 -0.033 0.000 1.108 219 S CB -0.458 62.726 63.200 -0.027 0.000 0.975 219 S HN 0.538 nan 8.310 nan 0.000 0.442 220 A N 0.741 123.542 122.820 -0.032 0.000 1.851 220 A HA -0.112 4.208 4.320 0.000 0.000 0.216 220 A C 2.351 179.913 177.584 -0.036 0.000 1.195 220 A CA 2.044 54.063 52.037 -0.029 0.000 0.622 220 A CB -1.121 17.864 19.000 -0.026 0.000 0.831 220 A HN 0.386 nan 8.150 nan 0.000 0.444 221 V N 0.008 119.894 119.914 -0.046 0.000 2.392 221 V HA -0.331 3.789 4.120 0.000 0.000 0.249 221 V C 2.596 178.648 176.094 -0.072 0.000 1.059 221 V CA 2.246 64.511 62.300 -0.059 0.000 1.051 221 V CB -0.806 30.973 31.823 -0.073 0.000 0.658 221 V HN 0.576 nan 8.190 nan 0.000 0.455 222 M N -0.725 118.836 119.600 -0.066 0.000 2.446 222 M HA -0.165 4.315 4.480 0.000 0.000 0.263 222 M C 2.237 178.502 176.300 -0.059 0.000 1.066 222 M CA 1.276 56.535 55.300 -0.069 0.000 1.087 222 M CB -0.347 32.220 32.600 -0.056 0.000 1.406 222 M HN 0.374 nan 8.290 nan 0.000 0.459 223 Q N 0.454 120.226 119.800 -0.047 0.000 2.172 223 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 223 Q C 1.266 177.244 176.000 -0.037 0.000 0.964 223 Q CA 1.242 57.024 55.803 -0.035 0.000 0.855 223 Q CB -0.081 28.642 28.738 -0.025 0.000 0.918 223 Q HN 0.658 nan 8.270 nan 0.000 0.444 224 E N -0.207 119.966 120.200 -0.045 0.000 2.473 224 E HA 0.160 4.510 4.350 0.000 0.000 0.204 224 E C -0.158 176.392 176.600 -0.082 0.000 0.994 224 E CA 0.033 56.409 56.400 -0.040 0.000 0.945 224 E CB 1.468 31.158 29.700 -0.017 0.000 0.990 224 E HN -0.067 nan 8.360 nan 0.000 0.493 225 V N 3.683 123.508 119.914 -0.148 0.000 2.638 225 V HA 0.241 4.361 4.120 0.000 0.000 0.306 225 V C -2.439 173.476 176.094 -0.300 0.000 1.052 225 V CA -2.154 59.956 62.300 -0.318 0.000 0.885 225 V CB 2.141 33.759 31.823 -0.341 0.000 0.999 225 V HN -0.003 nan 8.190 nan 0.000 0.424 226 P HA 0.019 nan 4.420 nan 0.000 0.262 226 P C 0.829 178.022 177.300 -0.177 0.000 1.182 226 P CA -0.072 62.903 63.100 -0.207 0.000 0.761 226 P CB 1.062 32.670 31.700 -0.154 0.000 0.795 227 L N 4.648 125.806 121.223 -0.108 0.000 2.051 227 L HA -0.259 4.081 4.340 0.000 0.000 0.214 227 L C 2.445 179.275 176.870 -0.067 0.000 1.076 227 L CA 2.552 57.343 54.840 -0.083 0.000 0.758 227 L CB -1.463 40.563 42.059 -0.055 0.000 0.890 227 L HN 0.518 nan 8.230 nan 0.000 0.433 228 A N -1.485 121.309 122.820 -0.043 0.000 2.121 228 A HA 0.104 4.424 4.320 0.000 0.000 0.218 228 A C 2.093 179.684 177.584 0.011 0.000 1.154 228 A CA 1.203 53.237 52.037 -0.005 0.000 0.679 228 A CB -0.746 18.269 19.000 0.024 0.000 0.795 228 A HN 0.461 nan 8.150 nan 0.000 0.458 229 A N -1.307 121.491 122.820 -0.036 0.000 2.379 229 A HA 0.542 4.862 4.320 0.000 0.000 0.236 229 A C 0.159 177.688 177.584 -0.091 0.000 1.272 229 A CA -0.035 51.990 52.037 -0.020 0.000 0.886 229 A CB -0.124 18.844 19.000 -0.053 0.000 0.962 229 A HN 0.287 nan 8.150 nan 0.000 0.504 230 L N -0.337 120.827 121.223 -0.097 0.000 2.331 230 L HA 0.825 5.165 4.340 0.000 0.000 0.275 230 L C 0.147 176.955 176.870 -0.103 0.000 1.022 230 L CA -0.631 54.139 54.840 -0.115 0.000 0.812 230 L CB 1.471 43.462 42.059 -0.113 0.000 1.257 230 L HN 0.215 nan 8.230 nan 0.000 0.435 231 A N 2.276 125.019 122.820 -0.128 0.000 2.539 231 A HA 0.829 5.149 4.320 0.000 0.000 0.296 231 A C -1.579 175.933 177.584 -0.119 0.000 1.073 231 A CA -0.515 51.451 52.037 -0.119 0.000 0.700 231 A CB 1.822 20.734 19.000 -0.146 0.000 1.296 231 A HN 0.364 nan 8.150 nan 0.000 0.405 232 V N 1.046 120.907 119.914 -0.088 0.000 2.581 232 V HA 0.584 4.704 4.120 0.000 0.000 0.303 232 V C -0.804 175.275 176.094 -0.026 0.000 1.041 232 V CA -0.294 61.967 62.300 -0.064 0.000 0.907 232 V CB 1.844 33.633 31.823 -0.057 0.000 0.994 232 V HN 1.014 nan 8.190 nan 0.000 0.442 233 H N 3.658 122.650 119.070 -0.131 0.000 3.108 233 H HA 0.524 5.080 4.556 0.000 0.000 0.301 233 H C -1.020 174.259 175.328 -0.082 0.000 1.139 233 H CA -0.460 55.515 56.048 -0.122 0.000 1.552 233 H CB 0.707 30.377 29.762 -0.154 0.000 1.663 233 H HN 0.751 nan 8.280 nan 0.000 0.517 234 C N 3.953 123.236 119.300 -0.028 0.000 2.435 234 C HA 0.428 4.888 4.460 0.000 0.000 0.333 234 C C -0.004 174.939 174.990 -0.078 0.000 1.202 234 C CA -0.820 58.211 59.018 0.022 0.000 1.830 234 C CB 0.920 28.661 27.740 0.001 0.000 2.326 234 C HN 0.791 nan 8.230 nan 0.000 0.507 235 H N 0.678 119.794 119.070 0.077 0.000 2.479 235 H HA 0.175 4.731 4.556 0.000 0.000 0.335 235 H C -0.478 174.895 175.328 0.075 0.000 1.142 235 H CA 0.018 56.116 56.048 0.084 0.000 1.234 235 H CB 1.713 31.545 29.762 0.117 0.000 1.503 235 H HN 0.689 nan 8.280 nan 0.000 0.510 236 D N 1.122 121.621 120.400 0.165 0.000 2.395 236 D HA 0.024 4.665 4.640 0.000 0.000 0.226 236 D C 0.858 177.260 176.300 0.169 0.000 1.146 236 D CA 0.004 54.083 54.000 0.131 0.000 0.830 236 D CB 0.169 41.010 40.800 0.069 0.000 0.958 236 D HN 0.483 nan 8.370 nan 0.000 0.501 237 T N -0.616 114.085 114.554 0.245 0.000 2.969 237 T HA -0.182 4.168 4.350 0.000 0.000 0.271 237 T C 0.645 175.501 174.700 0.259 0.000 1.127 237 T CA 1.119 63.374 62.100 0.258 0.000 1.102 237 T CB -0.179 68.897 68.868 0.346 0.000 0.855 237 T HN 0.412 nan 8.240 nan 0.000 0.536 238 Y N -0.774 119.548 120.300 0.037 0.000 2.779 238 Y HA 0.415 4.965 4.550 0.000 0.000 0.251 238 Y C 1.510 177.421 175.900 0.019 0.000 1.145 238 Y CA -0.614 57.500 58.100 0.023 0.000 1.201 238 Y CB 0.814 39.286 38.460 0.020 0.000 1.281 238 Y HN 0.195 nan 8.280 nan 0.000 0.563 239 G N 0.859 109.742 108.800 0.138 0.000 2.203 239 G HA2 -0.294 3.666 3.960 0.000 0.000 0.263 239 G HA3 -0.294 3.666 3.960 0.000 0.000 0.263 239 G C 0.803 175.752 174.900 0.082 0.000 1.012 239 G CA 0.610 45.759 45.100 0.082 0.000 0.749 239 G HN 0.363 nan 8.290 nan 0.000 0.512 240 Q N -1.146 118.715 119.800 0.102 0.000 2.281 240 Q HA 0.441 4.781 4.340 0.000 0.000 0.215 240 Q C 2.647 178.672 176.000 0.041 0.000 0.867 240 Q CA 0.928 56.770 55.803 0.065 0.000 0.940 240 Q CB 0.028 28.802 28.738 0.059 0.000 1.111 240 Q HN 0.746 nan 8.270 nan 0.000 0.513 241 A N 1.486 124.334 122.820 0.046 0.000 1.859 241 A HA -0.218 4.102 4.320 0.000 0.000 0.217 241 A C 2.071 179.655 177.584 0.001 0.000 1.198 241 A CA 1.670 53.719 52.037 0.020 0.000 0.629 241 A CB -0.742 18.265 19.000 0.013 0.000 0.830 241 A HN 0.321 nan 8.150 nan 0.000 0.446 242 L N -0.481 120.745 121.223 0.004 0.000 2.017 242 L HA -0.064 4.276 4.340 0.000 0.000 0.208 242 L C 2.790 179.661 176.870 0.002 0.000 1.073 242 L CA 2.244 57.084 54.840 0.001 0.000 0.745 242 L CB -0.861 41.205 42.059 0.011 0.000 0.894 242 L HN 0.389 nan 8.230 nan 0.000 0.432 243 A N -0.581 122.244 122.820 0.008 0.000 1.908 243 A HA -0.274 4.046 4.320 0.000 0.000 0.218 243 A C 2.111 179.694 177.584 -0.002 0.000 1.181 243 A CA 2.231 54.272 52.037 0.006 0.000 0.627 243 A CB -1.030 17.977 19.000 0.011 0.000 0.818 243 A HN 0.676 nan 8.150 nan 0.000 0.445 244 N N -1.039 117.659 118.700 -0.004 0.000 2.166 244 N HA -0.101 4.640 4.740 0.000 0.000 0.186 244 N C 1.637 177.135 175.510 -0.019 0.000 1.019 244 N CA 1.588 54.631 53.050 -0.012 0.000 0.856 244 N CB -0.205 38.275 38.487 -0.012 0.000 0.993 244 N HN 0.453 nan 8.380 nan 0.000 0.426 245 T N 1.453 115.995 114.554 -0.020 0.000 2.737 245 T HA -0.067 4.283 4.350 0.000 0.000 0.265 245 T C 1.841 176.526 174.700 -0.024 0.000 1.038 245 T CA 0.503 62.586 62.100 -0.028 0.000 1.144 245 T CB -0.253 68.595 68.868 -0.033 0.000 0.866 245 T HN 0.175 nan 8.240 nan 0.000 0.434 246 L N 0.384 121.596 121.223 -0.017 0.000 2.013 246 L HA -0.173 4.167 4.340 0.000 0.000 0.212 246 L C 2.539 179.399 176.870 -0.017 0.000 1.073 246 L CA 1.798 56.630 54.840 -0.015 0.000 0.753 246 L CB -0.417 41.637 42.059 -0.008 0.000 0.890 246 L HN 0.334 nan 8.230 nan 0.000 0.432 247 M N -0.165 119.425 119.600 -0.017 0.000 2.108 247 M HA -0.173 4.307 4.480 0.000 0.000 0.261 247 M C 2.154 178.440 176.300 -0.024 0.000 1.066 247 M CA 2.221 57.510 55.300 -0.019 0.000 1.107 247 M CB -0.582 32.007 32.600 -0.018 0.000 1.356 247 M HN 0.262 nan 8.290 nan 0.000 0.406 248 A N -0.779 122.024 122.820 -0.028 0.000 1.968 248 A HA -0.022 4.298 4.320 0.000 0.000 0.217 248 A C 2.158 179.723 177.584 -0.031 0.000 1.169 248 A CA 1.152 53.169 52.037 -0.034 0.000 0.638 248 A CB -0.888 18.088 19.000 -0.040 0.000 0.812 248 A HN 0.548 nan 8.150 nan 0.000 0.446 249 L N -0.953 120.253 121.223 -0.028 0.000 2.156 249 L HA -0.188 4.152 4.340 0.000 0.000 0.208 249 L C 2.700 179.557 176.870 -0.022 0.000 1.095 249 L CA 1.123 55.948 54.840 -0.025 0.000 0.770 249 L CB -0.358 41.687 42.059 -0.023 0.000 0.914 249 L HN 0.496 nan 8.230 nan 0.000 0.439 250 Q N -0.987 118.800 119.800 -0.020 0.000 2.245 250 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 250 Q C 2.040 178.028 176.000 -0.020 0.000 0.955 250 Q CA 0.829 56.621 55.803 -0.018 0.000 0.870 250 Q CB 0.128 28.856 28.738 -0.016 0.000 0.945 250 Q HN 0.438 nan 8.270 nan 0.000 0.461 251 M N -1.076 118.509 119.600 -0.024 0.000 2.619 251 M HA 0.065 4.545 4.480 0.000 0.000 0.251 251 M C 0.936 177.220 176.300 -0.027 0.000 1.106 251 M CA 1.038 56.323 55.300 -0.026 0.000 1.086 251 M CB 0.132 32.713 32.600 -0.031 0.000 1.465 251 M HN 0.438 nan 8.290 nan 0.000 0.506 252 G N 0.544 109.329 108.800 -0.025 0.000 2.144 252 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 252 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 252 G C 0.029 174.912 174.900 -0.028 0.000 0.988 252 G CA -0.169 44.916 45.100 -0.024 0.000 0.659 252 G HN 0.303 nan 8.290 nan 0.000 0.522 253 V N 1.939 121.834 119.914 -0.032 0.000 2.508 253 V HA 0.425 4.545 4.120 0.000 0.000 0.281 253 V C 1.610 177.687 176.094 -0.030 0.000 1.041 253 V CA 0.957 63.234 62.300 -0.038 0.000 1.016 253 V CB 1.436 33.231 31.823 -0.046 0.000 0.984 253 V HN 0.767 nan 8.190 nan 0.000 0.478 254 S N 3.141 118.826 115.700 -0.025 0.000 2.511 254 S HA 0.156 4.626 4.470 0.000 0.000 0.214 254 S C 0.338 174.929 174.600 -0.015 0.000 0.997 254 S CA 0.155 58.346 58.200 -0.014 0.000 0.908 254 S CB 0.660 63.859 63.200 -0.001 0.000 0.803 254 S HN 0.701 nan 8.310 nan 0.000 0.504 255 V N 0.798 120.696 119.914 -0.026 0.000 2.628 255 V HA 0.902 5.022 4.120 0.000 0.000 0.306 255 V C -0.806 175.257 176.094 -0.051 0.000 1.045 255 V CA -0.602 61.680 62.300 -0.030 0.000 0.905 255 V CB 1.769 33.580 31.823 -0.020 0.000 0.997 255 V HN 0.323 nan 8.190 nan 0.000 0.436 256 V N 4.625 124.506 119.914 -0.055 0.000 3.012 256 V HA 0.695 4.815 4.120 0.000 0.000 0.307 256 V C -1.559 174.480 176.094 -0.091 0.000 1.166 256 V CA -0.468 61.788 62.300 -0.074 0.000 0.974 256 V CB 2.449 34.231 31.823 -0.068 0.000 1.040 256 V HN 1.048 nan 8.190 nan 0.000 0.428 257 D N 3.510 123.828 120.400 -0.137 0.000 2.181 257 D HA 0.843 5.483 4.640 0.000 0.000 0.248 257 D C -0.325 175.809 176.300 -0.277 0.000 1.020 257 D CA 0.101 53.981 54.000 -0.199 0.000 0.891 257 D CB 1.920 42.564 40.800 -0.259 0.000 1.187 257 D HN 1.038 nan 8.370 nan 0.000 0.443 258 S N -0.655 114.916 115.700 -0.216 0.000 2.611 258 S HA 0.674 5.145 4.470 0.000 0.000 0.268 258 S C -1.080 173.453 174.600 -0.113 0.000 1.156 258 S CA -0.905 57.184 58.200 -0.184 0.000 0.817 258 S CB 1.587 64.718 63.200 -0.115 0.000 1.122 258 S HN 0.144 nan 8.310 nan 0.000 0.466 259 S N 0.943 116.594 115.700 -0.082 0.000 2.561 259 S HA 0.507 4.977 4.470 0.000 0.000 0.303 259 S C 1.439 176.031 174.600 -0.012 0.000 1.110 259 S CA -0.347 57.837 58.200 -0.027 0.000 1.034 259 S CB 1.410 64.605 63.200 -0.008 0.000 1.010 259 S HN 1.394 nan 8.310 nan 0.000 0.482 260 V N 2.883 122.799 119.914 0.005 0.000 2.244 260 V HA -0.225 3.895 4.120 0.000 0.000 0.248 260 V C 1.620 177.720 176.094 0.010 0.000 1.038 260 V CA 2.120 64.427 62.300 0.011 0.000 1.026 260 V CB -1.388 30.453 31.823 0.030 0.000 0.660 260 V HN 0.947 nan 8.190 nan 0.000 0.472 261 A N 0.148 122.978 122.820 0.016 0.000 2.416 261 A HA 0.523 4.843 4.320 0.000 0.000 0.252 261 A C 1.792 179.380 177.584 0.007 0.000 1.353 261 A CA 0.787 52.830 52.037 0.010 0.000 0.996 261 A CB -1.325 17.682 19.000 0.010 0.000 0.961 261 A HN 2.334 nan 8.150 nan 0.000 0.523 262 G N -0.617 108.186 108.800 0.004 0.000 2.168 262 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 262 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 262 G C 0.254 175.167 174.900 0.022 0.000 0.997 262 G CA 0.408 45.511 45.100 0.005 0.000 0.708 262 G HN 0.547 nan 8.290 nan 0.000 0.520 263 L N -0.159 121.079 121.223 0.025 0.000 2.516 263 L HA 0.397 4.737 4.340 0.000 0.000 0.288 263 L C 1.386 178.296 176.870 0.066 0.000 1.246 263 L CA 1.312 56.176 54.840 0.040 0.000 0.844 263 L CB 0.132 42.215 42.059 0.039 0.000 1.106 263 L HN 1.355 nan 8.230 nan 0.000 0.509 264 G N 0.986 109.836 108.800 0.084 0.000 2.712 264 G HA2 0.256 4.216 3.960 0.000 0.000 0.686 264 G HA3 0.256 4.216 3.960 0.000 0.000 0.686 264 G C -0.522 174.468 174.900 0.150 0.000 1.181 264 G CA -0.579 44.600 45.100 0.131 0.000 0.762 264 G HN 1.058 nan 8.290 nan 0.000 0.641 265 G N -1.393 107.501 108.800 0.157 0.000 2.949 265 G HA2 0.758 4.718 3.960 0.000 0.000 0.285 265 G HA3 0.758 4.718 3.960 0.000 0.000 0.285 265 G C -0.846 174.132 174.900 0.130 0.000 1.395 265 G CA 0.218 45.400 45.100 0.136 0.000 0.901 265 G HN 1.873 nan 8.290 nan 0.000 0.519 266 C N 0.873 120.225 119.300 0.087 0.000 2.340 266 C HA 0.686 5.146 4.460 0.000 0.000 0.323 266 C C -1.071 173.964 174.990 0.076 0.000 1.260 266 C CA -1.422 57.634 59.018 0.063 0.000 1.464 266 C CB 1.164 28.906 27.740 0.003 0.000 2.156 266 C HN 0.548 nan 8.230 nan 0.000 0.476 267 P HA -0.059 nan 4.420 nan 0.000 0.212 267 P C 0.208 177.462 177.300 -0.076 0.000 1.180 267 P CA 1.409 64.490 63.100 -0.031 0.000 0.906 267 P CB -0.059 31.578 31.700 -0.104 0.000 0.782 268 Y N -0.706 119.601 120.300 0.012 0.000 2.570 268 Y HA 0.320 4.870 4.550 0.000 0.000 0.358 268 Y C 1.327 177.209 175.900 -0.030 0.000 1.185 268 Y CA -0.163 57.922 58.100 -0.025 0.000 1.299 268 Y CB -1.408 37.017 38.460 -0.058 0.000 1.219 268 Y HN -0.032 nan 8.280 nan 0.000 0.482 269 A N -1.133 121.745 122.820 0.097 0.000 3.955 269 A HA 0.691 5.011 4.320 0.000 0.000 0.175 269 A C -0.273 177.345 177.584 0.056 0.000 0.682 269 A CA -0.559 51.530 52.037 0.087 0.000 0.834 269 A CB 1.294 20.353 19.000 0.098 0.000 1.657 269 A HN 0.065 nan 8.150 nan 0.000 0.820 270 Q N -1.531 118.300 119.800 0.052 0.000 2.587 270 Q HA 0.427 4.767 4.340 0.000 0.000 0.293 270 Q C 0.373 176.382 176.000 0.014 0.000 1.083 270 Q CA -0.097 55.718 55.803 0.021 0.000 0.792 270 Q CB 1.575 30.314 28.738 0.002 0.000 1.484 270 Q HN 0.891 nan 8.270 nan 0.000 0.446 271 G N 0.093 108.893 108.800 -0.000 0.000 3.229 271 G HA2 0.151 4.111 3.960 0.000 0.000 0.214 271 G HA3 0.151 4.111 3.960 0.000 0.000 0.214 271 G C 0.725 175.624 174.900 -0.002 0.000 1.256 271 G CA 0.887 45.988 45.100 0.001 0.000 1.042 271 G HN 0.511 nan 8.290 nan 0.000 0.497 272 A N 0.302 123.120 122.820 -0.003 0.000 2.260 272 A HA 0.617 4.937 4.320 0.000 0.000 0.208 272 A C 1.280 178.878 177.584 0.023 0.000 1.588 272 A CA 1.088 53.119 52.037 -0.011 0.000 0.600 272 A CB -0.037 18.937 19.000 -0.044 0.000 1.142 272 A HN 0.402 nan 8.150 nan 0.000 0.494 273 S N -3.643 112.093 115.700 0.059 0.000 2.705 273 S HA 0.647 5.117 4.470 0.000 0.000 0.280 273 S C 0.200 174.894 174.600 0.156 0.000 1.174 273 S CA -0.350 57.903 58.200 0.088 0.000 0.823 273 S CB 1.414 64.659 63.200 0.076 0.000 1.162 273 S HN 0.998 nan 8.310 nan 0.000 0.487 274 G N 0.501 109.413 108.800 0.188 0.000 3.356 274 G HA2 0.370 4.330 3.960 0.000 0.000 0.178 274 G HA3 0.370 4.330 3.960 0.000 0.000 0.178 274 G C -0.662 174.405 174.900 0.279 0.000 1.175 274 G CA -0.625 44.693 45.100 0.364 0.000 0.840 274 G HN 0.616 nan 8.290 nan 0.000 0.658 275 N N 0.445 119.188 118.700 0.072 0.000 2.305 275 N HA 0.033 4.773 4.740 0.000 0.000 0.232 275 N C -0.013 175.425 175.510 -0.120 0.000 1.274 275 N CA -0.233 52.681 53.050 -0.228 0.000 0.870 275 N CB 1.096 39.469 38.487 -0.190 0.000 1.105 275 N HN 0.276 nan 8.380 nan 0.000 0.436 276 L N 1.065 122.185 121.223 -0.173 0.000 2.483 276 L HA 0.175 4.515 4.340 0.000 0.000 0.275 276 L C 0.071 176.897 176.870 -0.073 0.000 1.220 276 L CA -0.208 54.574 54.840 -0.097 0.000 0.833 276 L CB 0.132 42.123 42.059 -0.114 0.000 1.102 276 L HN 0.612 nan 8.230 nan 0.000 0.490 277 A N 3.304 126.101 122.820 -0.039 0.000 2.347 277 A HA 0.361 4.681 4.320 0.000 0.000 0.287 277 A C 1.201 178.769 177.584 -0.026 0.000 1.199 277 A CA 0.180 52.202 52.037 -0.026 0.000 0.851 277 A CB -0.175 18.816 19.000 -0.016 0.000 1.118 277 A HN 0.967 nan 8.150 nan 0.000 0.525 278 T N 2.283 116.820 114.554 -0.028 0.000 2.737 278 T HA -0.178 4.172 4.350 0.000 0.000 0.269 278 T C 1.641 176.337 174.700 -0.006 0.000 1.040 278 T CA 2.431 64.516 62.100 -0.026 0.000 1.142 278 T CB -0.152 68.701 68.868 -0.024 0.000 0.861 278 T HN 0.826 nan 8.240 nan 0.000 0.456 279 E N 1.046 121.248 120.200 0.003 0.000 2.031 279 E HA -0.118 4.232 4.350 0.000 0.000 0.193 279 E C 2.146 178.776 176.600 0.049 0.000 0.994 279 E CA 1.341 57.754 56.400 0.022 0.000 0.800 279 E CB -0.271 29.434 29.700 0.009 0.000 0.752 279 E HN 0.395 nan 8.360 nan 0.000 0.447 280 D N -0.017 120.397 120.400 0.024 0.000 2.149 280 D HA -0.163 4.477 4.640 0.000 0.000 0.198 280 D C 1.786 178.137 176.300 0.085 0.000 0.990 280 D CA 0.590 54.615 54.000 0.041 0.000 0.839 280 D CB -0.242 40.561 40.800 0.005 0.000 0.948 280 D HN 0.051 nan 8.370 nan 0.000 0.460 281 L N 0.785 122.031 121.223 0.039 0.000 1.948 281 L HA -0.139 4.201 4.340 0.000 0.000 0.212 281 L C 2.429 179.316 176.870 0.029 0.000 1.074 281 L CA 1.634 56.486 54.840 0.021 0.000 0.753 281 L CB -1.002 41.046 42.059 -0.017 0.000 0.888 281 L HN 0.112 nan 8.230 nan 0.000 0.432 282 V N -1.545 118.380 119.914 0.019 0.000 2.546 282 V HA -0.334 3.786 4.120 0.000 0.000 0.254 282 V C 2.340 178.442 176.094 0.014 0.000 1.076 282 V CA 2.091 64.390 62.300 -0.002 0.000 1.087 282 V CB -1.518 30.297 31.823 -0.014 0.000 0.674 282 V HN 0.661 nan 8.190 nan 0.000 0.470 283 Y N 0.601 120.882 120.300 -0.031 0.000 2.114 283 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 283 Y C 2.669 178.555 175.900 -0.022 0.000 1.143 283 Y CA 2.796 60.882 58.100 -0.023 0.000 1.135 283 Y CB -0.239 38.211 38.460 -0.018 0.000 0.980 283 Y HN 0.286 nan 8.280 nan 0.000 0.499 284 M N -0.562 119.072 119.600 0.057 0.000 2.086 284 M HA -0.226 4.254 4.480 0.000 0.000 0.261 284 M C 2.034 178.283 176.300 -0.086 0.000 1.067 284 M CA 1.892 57.184 55.300 -0.014 0.000 1.116 284 M CB -0.385 32.242 32.600 0.045 0.000 1.348 284 M HN 0.437 nan 8.290 nan 0.000 0.407 285 L N 0.060 121.245 121.223 -0.063 0.000 1.970 285 L HA -0.272 4.068 4.340 0.000 0.000 0.212 285 L C 2.326 179.135 176.870 -0.102 0.000 1.071 285 L CA 1.860 56.657 54.840 -0.071 0.000 0.751 285 L CB -1.053 40.969 42.059 -0.062 0.000 0.889 285 L HN 0.380 nan 8.230 nan 0.000 0.432 286 E N -0.032 120.089 120.200 -0.132 0.000 2.114 286 E HA -0.238 4.112 4.350 0.000 0.000 0.199 286 E C 2.125 178.622 176.600 -0.172 0.000 1.008 286 E CA 1.176 57.487 56.400 -0.147 0.000 0.810 286 E CB -0.376 29.224 29.700 -0.167 0.000 0.739 286 E HN 0.618 nan 8.360 nan 0.000 0.456 287 G N 0.706 109.355 108.800 -0.251 0.000 2.442 287 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 287 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 287 G C 1.258 176.086 174.900 -0.120 0.000 1.141 287 G CA 0.435 45.402 45.100 -0.222 0.000 0.763 287 G HN 0.081 nan 8.290 nan 0.000 0.554 288 L N 1.064 122.229 121.223 -0.096 0.000 2.627 288 L HA 0.306 4.646 4.340 0.000 0.000 0.233 288 L C 2.067 178.910 176.870 -0.044 0.000 1.144 288 L CA 0.239 55.044 54.840 -0.058 0.000 0.892 288 L CB -0.692 41.340 42.059 -0.045 0.000 1.039 288 L HN 0.379 nan 8.230 nan 0.000 0.442 289 G N 0.332 109.101 108.800 -0.052 0.000 2.225 289 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 289 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 289 G C 0.434 175.328 174.900 -0.009 0.000 1.024 289 G CA 0.257 45.339 45.100 -0.030 0.000 0.784 289 G HN 0.365 nan 8.290 nan 0.000 0.507 290 I N 0.454 121.013 120.570 -0.018 0.000 2.342 290 I HA 0.234 4.404 4.170 0.000 0.000 0.291 290 I C 0.943 177.066 176.117 0.010 0.000 1.010 290 I CA -1.114 60.189 61.300 0.004 0.000 1.308 290 I CB 0.871 38.864 38.000 -0.013 0.000 1.400 290 I HN 0.286 nan 8.210 nan 0.000 0.488 291 H N 4.992 124.047 119.070 -0.025 0.000 3.004 291 H HA 0.018 4.574 4.556 -0.000 0.000 0.316 291 H C 0.945 176.260 175.328 -0.021 0.000 1.014 291 H CA 0.652 56.687 56.048 -0.021 0.000 1.454 291 H CB 0.883 30.635 29.762 -0.016 0.000 1.472 291 H HN 0.727 nan 8.280 nan 0.000 0.571 292 T N 0.455 114.618 114.554 -0.651 0.000 2.964 292 T HA 0.207 4.557 4.350 0.000 0.000 0.249 292 T C 1.692 176.057 174.700 -0.558 0.000 1.000 292 T CA 0.306 62.141 62.100 -0.441 0.000 0.992 292 T CB -0.080 68.649 68.868 -0.232 0.000 1.087 292 T HN 0.910 nan 8.240 nan 0.000 0.489 293 G N 1.008 109.310 108.800 -0.831 0.000 2.162 293 G HA2 -0.205 3.756 3.960 0.000 0.000 0.260 293 G HA3 -0.205 3.756 3.960 0.000 0.000 0.260 293 G C 0.028 174.842 174.900 -0.144 0.000 0.976 293 G CA 0.174 45.059 45.100 -0.360 0.000 0.655 293 G HN 0.778 nan 8.290 nan 0.000 0.533 294 V N 1.106 120.925 119.914 -0.158 0.000 2.483 294 V HA 0.513 4.633 4.120 0.000 0.000 0.295 294 V C 0.251 176.310 176.094 -0.057 0.000 1.035 294 V CA -1.043 61.204 62.300 -0.087 0.000 0.896 294 V CB 1.868 33.641 31.823 -0.083 0.000 0.986 294 V HN 0.368 nan 8.190 nan 0.000 0.447 295 N N 3.922 122.602 118.700 -0.033 0.000 2.469 295 N HA 0.069 4.809 4.740 0.000 0.000 0.239 295 N C 0.760 176.265 175.510 -0.008 0.000 1.053 295 N CA -0.392 52.649 53.050 -0.015 0.000 0.937 295 N CB 1.287 39.772 38.487 -0.005 0.000 1.163 295 N HN 0.654 nan 8.380 nan 0.000 0.509 296 L N 4.366 125.589 121.223 0.001 0.000 2.081 296 L HA -0.181 4.159 4.340 0.000 0.000 0.212 296 L C 2.100 178.983 176.870 0.022 0.000 1.080 296 L CA 1.928 56.779 54.840 0.018 0.000 0.754 296 L CB -0.573 41.511 42.059 0.043 0.000 0.893 296 L HN 0.578 nan 8.230 nan 0.000 0.433 297 Q N 0.011 119.823 119.800 0.020 0.000 2.020 297 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 297 Q C 2.228 178.237 176.000 0.015 0.000 0.982 297 Q CA 2.002 57.817 55.803 0.020 0.000 0.838 297 Q CB -0.161 28.588 28.738 0.019 0.000 0.899 297 Q HN 0.511 nan 8.270 nan 0.000 0.423 298 K N -0.210 120.195 120.400 0.008 0.000 2.209 298 K HA -0.098 4.222 4.320 0.000 0.000 0.204 298 K C 2.027 178.628 176.600 0.002 0.000 1.048 298 K CA 0.689 56.977 56.287 0.002 0.000 0.940 298 K CB -0.153 32.343 32.500 -0.006 0.000 0.729 298 K HN 0.260 nan 8.250 nan 0.000 0.451 299 L N 0.952 122.177 121.223 0.004 0.000 2.005 299 L HA -0.161 4.180 4.340 0.000 0.000 0.207 299 L C 2.135 179.018 176.870 0.021 0.000 1.072 299 L CA 1.171 56.016 54.840 0.007 0.000 0.744 299 L CB -0.188 41.874 42.059 0.004 0.000 0.895 299 L HN 0.191 nan 8.230 nan 0.000 0.433 300 L N -0.386 120.851 121.223 0.022 0.000 2.261 300 L HA -0.253 4.087 4.340 0.000 0.000 0.216 300 L C 2.305 179.198 176.870 0.040 0.000 1.114 300 L CA 1.250 56.105 54.840 0.026 0.000 0.777 300 L CB -0.351 41.721 42.059 0.021 0.000 0.910 300 L HN 0.342 nan 8.230 nan 0.000 0.440 301 E N -0.504 119.721 120.200 0.041 0.000 2.170 301 E HA -0.069 4.281 4.350 0.000 0.000 0.191 301 E C 2.302 178.960 176.600 0.097 0.000 0.981 301 E CA 0.770 57.205 56.400 0.057 0.000 0.830 301 E CB -0.013 29.706 29.700 0.031 0.000 0.775 301 E HN 0.491 nan 8.360 nan 0.000 0.470 302 A N 1.046 123.912 122.820 0.076 0.000 1.898 302 A HA -0.001 4.319 4.320 0.000 0.000 0.214 302 A C 2.355 180.048 177.584 0.181 0.000 1.183 302 A CA 1.411 53.519 52.037 0.118 0.000 0.622 302 A CB -0.880 18.153 19.000 0.055 0.000 0.824 302 A HN 0.329 nan 8.150 nan 0.000 0.444 303 G N 0.012 108.875 108.800 0.104 0.000 2.402 303 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 303 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 303 G C 1.457 176.401 174.900 0.075 0.000 1.162 303 G CA 1.253 46.400 45.100 0.078 0.000 0.777 303 G HN 0.612 nan 8.290 nan 0.000 0.539 304 N N -0.467 118.282 118.700 0.083 0.000 2.309 304 N HA -0.075 4.665 4.740 0.000 0.000 0.182 304 N C 1.747 177.308 175.510 0.085 0.000 1.018 304 N CA 0.857 53.946 53.050 0.065 0.000 0.876 304 N CB -0.263 38.261 38.487 0.061 0.000 0.972 304 N HN 0.287 nan 8.380 nan 0.000 0.434 305 F N 0.518 120.470 119.950 0.004 0.000 2.084 305 F HA -0.016 4.511 4.527 0.001 0.000 0.296 305 F C 1.926 177.730 175.800 0.006 0.000 1.111 305 F CA 0.896 58.900 58.000 0.006 0.000 1.224 305 F CB -0.630 38.374 39.000 0.007 0.000 0.991 305 F HN 0.091 nan 8.300 nan 0.000 0.471 306 I N 0.124 120.592 120.570 -0.170 0.000 2.493 306 I HA -0.209 3.961 4.170 0.000 0.000 0.254 306 I C 2.054 178.049 176.117 -0.204 0.000 1.160 306 I CA 1.185 62.320 61.300 -0.275 0.000 1.445 306 I CB -1.014 36.975 38.000 -0.018 0.000 1.086 306 I HN 0.336 nan 8.210 nan 0.000 0.433 307 C N 0.110 119.340 119.300 -0.115 0.000 2.446 307 C HA -0.071 4.389 4.460 0.000 0.000 0.279 307 C C 2.588 177.518 174.990 -0.101 0.000 1.366 307 C CA 0.650 59.620 59.018 -0.080 0.000 1.763 307 C CB -1.033 26.686 27.740 -0.035 0.000 1.929 307 C HN 0.552 nan 8.230 nan 0.000 0.509 308 Q N 0.280 119.996 119.800 -0.141 0.000 2.212 308 Q HA 0.028 4.368 4.340 0.000 0.000 0.199 308 Q C 2.454 178.357 176.000 -0.163 0.000 0.950 308 Q CA 1.291 57.020 55.803 -0.123 0.000 0.863 308 Q CB -0.207 28.474 28.738 -0.096 0.000 0.944 308 Q HN 0.695 nan 8.270 nan 0.000 0.465 309 A N 0.640 123.295 122.820 -0.276 0.000 1.929 309 A HA -0.111 4.210 4.320 0.000 0.000 0.216 309 A C 1.861 179.353 177.584 -0.153 0.000 1.176 309 A CA 0.897 52.783 52.037 -0.252 0.000 0.628 309 A CB -0.200 18.559 19.000 -0.402 0.000 0.816 309 A HN 0.237 nan 8.150 nan 0.000 0.444 310 L N 0.029 121.168 121.223 -0.139 0.000 2.492 310 L HA 0.083 4.423 4.340 0.000 0.000 0.223 310 L C 1.016 177.849 176.870 -0.062 0.000 1.132 310 L CA 0.964 55.754 54.840 -0.084 0.000 0.850 310 L CB -1.131 40.886 42.059 -0.069 0.000 0.966 310 L HN 0.688 nan 8.230 nan 0.000 0.454 311 N N 0.694 119.353 118.700 -0.068 0.000 2.740 311 N HA -0.251 4.489 4.740 0.000 0.000 0.248 311 N C -0.295 175.194 175.510 -0.035 0.000 1.062 311 N CA 0.593 53.614 53.050 -0.048 0.000 0.704 311 N CB -0.300 38.163 38.487 -0.040 0.000 0.968 311 N HN 0.494 nan 8.380 nan 0.000 0.547 312 R N -0.509 119.969 120.500 -0.036 0.000 2.807 312 R HA 0.558 4.898 4.340 0.000 0.000 0.276 312 R C -0.796 175.490 176.300 -0.022 0.000 0.979 312 R CA -0.981 55.105 56.100 -0.024 0.000 0.928 312 R CB 0.713 31.001 30.300 -0.019 0.000 1.191 312 R HN -0.146 nan 8.270 nan 0.000 0.471 313 K N 0.810 121.201 120.400 -0.015 0.000 2.126 313 K HA 0.213 4.533 4.320 0.000 0.000 0.257 313 K C -0.070 176.523 176.600 -0.010 0.000 1.007 313 K CA -0.553 55.726 56.287 -0.014 0.000 0.928 313 K CB 1.215 33.708 32.500 -0.012 0.000 1.013 313 K HN 0.750 nan 8.250 nan 0.000 0.473 314 T N 0.184 114.732 114.554 -0.010 0.000 2.926 314 T HA 0.039 4.389 4.350 0.000 0.000 0.307 314 T C 0.836 175.532 174.700 -0.007 0.000 1.059 314 T CA 0.041 62.137 62.100 -0.007 0.000 1.122 314 T CB 0.274 69.138 68.868 -0.007 0.000 0.972 314 T HN 0.448 nan 8.240 nan 0.000 0.545 315 S N 2.334 118.032 115.700 -0.003 0.000 2.556 315 S HA 0.161 4.631 4.470 0.000 0.000 0.216 315 S C 0.763 175.358 174.600 -0.008 0.000 0.970 315 S CA -0.303 57.896 58.200 -0.002 0.000 0.912 315 S CB 0.273 63.478 63.200 0.008 0.000 0.790 315 S HN 0.718 nan 8.310 nan 0.000 0.504 316 S N 2.174 117.866 115.700 -0.013 0.000 2.448 316 S HA 0.185 4.655 4.470 0.000 0.000 0.279 316 S C 1.204 175.783 174.600 -0.036 0.000 1.195 316 S CA -0.567 57.620 58.200 -0.022 0.000 1.051 316 S CB 0.277 63.466 63.200 -0.018 0.000 0.948 316 S HN 0.065 nan 8.310 nan 0.000 0.493 317 K N 3.971 124.343 120.400 -0.047 0.000 2.147 317 K HA -0.043 4.277 4.320 0.000 0.000 0.205 317 K C 1.959 178.501 176.600 -0.097 0.000 1.049 317 K CA 0.881 57.130 56.287 -0.064 0.000 0.936 317 K CB -0.684 31.776 32.500 -0.066 0.000 0.722 317 K HN 0.562 nan 8.250 nan 0.000 0.446 318 V N 1.463 121.306 119.914 -0.118 0.000 2.295 318 V HA -0.233 3.887 4.120 0.000 0.000 0.246 318 V C 2.412 178.447 176.094 -0.099 0.000 1.049 318 V CA 2.044 64.245 62.300 -0.164 0.000 1.024 318 V CB -0.707 31.026 31.823 -0.150 0.000 0.648 318 V HN 0.288 nan 8.190 nan 0.000 0.447 319 A N -0.959 121.827 122.820 -0.057 0.000 2.014 319 A HA -0.220 4.100 4.320 0.000 0.000 0.218 319 A C 2.137 179.702 177.584 -0.033 0.000 1.163 319 A CA 1.464 53.481 52.037 -0.033 0.000 0.652 319 A CB -0.372 18.618 19.000 -0.015 0.000 0.808 319 A HN 0.653 nan 8.150 nan 0.000 0.449 320 Q N -0.642 119.134 119.800 -0.041 0.000 2.119 320 Q HA -0.025 4.315 4.340 0.000 0.000 0.201 320 Q C 2.032 178.009 176.000 -0.039 0.000 0.972 320 Q CA 1.365 57.147 55.803 -0.035 0.000 0.847 320 Q CB -0.277 28.440 28.738 -0.036 0.000 0.903 320 Q HN 0.647 nan 8.270 nan 0.000 0.433 321 A N -0.189 122.598 122.820 -0.056 0.000 2.275 321 A HA 0.058 4.379 4.320 0.000 0.000 0.212 321 A C 1.726 179.281 177.584 -0.047 0.000 1.201 321 A CA 0.456 52.459 52.037 -0.056 0.000 0.843 321 A CB 0.134 19.086 19.000 -0.081 0.000 0.873 321 A HN 0.159 nan 8.150 nan 0.000 0.492 322 T N -0.573 113.956 114.554 -0.042 0.000 3.031 322 T HA 0.032 4.382 4.350 0.000 0.000 0.254 322 T C 1.127 175.820 174.700 -0.012 0.000 1.060 322 T CA 0.421 62.506 62.100 -0.025 0.000 1.135 322 T CB -0.485 68.370 68.868 -0.021 0.000 0.896 322 T HN 0.523 nan 8.240 nan 0.000 0.472 323 C N 0.000 119.293 119.300 -0.012 0.000 2.653 323 C HA 0.000 4.460 4.460 0.000 0.000 0.325 323 C CA 0.000 59.015 59.018 -0.005 0.000 1.963 323 C CB 0.000 27.736 27.740 -0.007 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568