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 3cn6_1_A DATA FIRST_RESID 24 DATA SEQUENCE APFFDLGELK LWSFWRAAIA EFIATLLFLY ITVATVIGHS KETVVCGSVG DATA SEQUENCE LLGIAWAFGG MIFVLVYCTA GISGGHINPA VTFGLFLARK VSLLRALVYM DATA SEQUENCE IAQCLGAICG VGLVKAFMKG PYNQFGGGAN SVALGYNKGT ALGAEIIGTF DATA SEQUENCE VLVYTVFSAT DPKRSARDSH VPILAPLPIG FAVFMVHLAT IPITGTGINP DATA SEQUENCE ARSFGAAVIF NSNKVWDDQW IFWVGPFIGA AVAAAYHQYV LRA 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.630 177.584 0.077 0.000 1.274 24 A CA 0.000 52.051 52.037 0.023 0.000 0.836 24 A CB 0.000 19.000 19.000 0.001 0.000 0.831 25 P HA 0.527 nan 4.420 nan 0.000 0.277 25 P C 0.691 178.109 177.300 0.196 0.000 1.271 25 P CA -0.617 62.534 63.100 0.084 0.000 0.795 25 P CB 0.295 31.963 31.700 -0.053 0.000 1.101 26 F N 0.395 120.431 119.950 0.144 0.000 2.293 26 F HA 0.129 4.654 4.527 -0.003 0.000 0.300 26 F C 0.326 176.326 175.800 0.332 0.000 1.086 26 F CA 0.331 58.484 58.000 0.254 0.000 1.375 26 F CB -0.046 39.129 39.000 0.291 0.000 1.045 26 F HN 0.268 nan 8.300 nan 0.000 0.516 27 F N 0.001 119.922 119.950 -0.048 0.000 2.678 27 F HA 0.499 5.024 4.527 -0.002 0.000 0.308 27 F C -1.730 174.044 175.800 -0.043 0.000 1.118 27 F CA -1.507 56.397 58.000 -0.159 0.000 0.959 27 F CB 0.475 39.339 39.000 -0.226 0.000 1.305 27 F HN -0.035 nan 8.300 nan 0.000 0.443 28 D N 1.553 121.835 120.400 -0.197 0.000 2.497 28 D HA 0.391 5.028 4.640 -0.004 0.000 0.243 28 D C 0.540 176.794 176.300 -0.077 0.000 1.039 28 D CA -0.902 52.969 54.000 -0.214 0.000 1.052 28 D CB 1.403 42.148 40.800 -0.091 0.000 1.344 28 D HN 0.653 nan 8.370 nan 0.000 0.553 29 L N -0.012 121.180 121.223 -0.052 0.000 2.447 29 L HA 0.022 4.360 4.340 -0.004 0.000 0.225 29 L C 2.064 178.953 176.870 0.031 0.000 1.148 29 L CA 1.353 56.212 54.840 0.031 0.000 0.808 29 L CB -0.562 41.508 42.059 0.019 0.000 0.928 29 L HN 0.734 nan 8.230 nan 0.000 0.448 30 G N -0.800 107.984 108.800 -0.027 0.000 2.777 30 G HA2 -0.088 3.869 3.960 -0.004 0.000 0.211 30 G HA3 -0.088 3.869 3.960 -0.004 0.000 0.211 30 G C 1.235 176.074 174.900 -0.103 0.000 1.149 30 G CA -0.059 44.998 45.100 -0.072 0.000 0.785 30 G HN 0.297 nan 8.290 nan 0.000 0.536 31 E N -0.090 120.059 120.200 -0.086 0.000 2.478 31 E HA 0.218 4.565 4.350 -0.004 0.000 0.194 31 E C 2.051 178.754 176.600 0.171 0.000 1.045 31 E CA -0.051 56.258 56.400 -0.152 0.000 0.868 31 E CB 0.145 29.709 29.700 -0.226 0.000 0.885 31 E HN 0.359 nan 8.360 nan 0.000 0.505 32 L N 0.140 121.469 121.223 0.177 0.000 2.591 32 L HA 0.116 4.454 4.340 -0.004 0.000 0.228 32 L C 0.390 177.363 176.870 0.172 0.000 1.133 32 L CA 0.264 55.215 54.840 0.184 0.000 0.880 32 L CB 0.054 42.219 42.059 0.177 0.000 1.033 32 L HN -0.118 nan 8.230 nan 0.000 0.450 33 K N 1.278 121.780 120.400 0.169 0.000 2.111 33 K HA 0.157 4.475 4.320 -0.004 0.000 0.249 33 K C 0.947 177.735 176.600 0.313 0.000 1.157 33 K CA -0.180 56.227 56.287 0.200 0.000 1.048 33 K CB 0.459 33.050 32.500 0.152 0.000 1.498 33 K HN 0.225 nan 8.250 nan 0.000 0.344 34 L N 0.314 121.718 121.223 0.302 0.000 2.179 34 L HA -0.101 4.237 4.340 -0.004 0.000 0.208 34 L C 2.046 179.133 176.870 0.362 0.000 1.096 34 L CA 0.835 55.864 54.840 0.315 0.000 0.779 34 L CB -0.225 41.946 42.059 0.186 0.000 0.922 34 L HN 0.680 nan 8.230 nan 0.000 0.443 35 W N 0.925 122.327 121.300 0.170 0.000 2.318 35 W HA -0.265 4.393 4.660 -0.004 0.000 0.313 35 W C 2.602 179.258 176.519 0.228 0.000 1.221 35 W CA 2.140 59.596 57.345 0.184 0.000 1.266 35 W CB -0.020 29.511 29.460 0.118 0.000 1.150 35 W HN -0.046 nan 8.180 nan 0.000 0.496 36 S N -0.225 115.795 115.700 0.533 0.000 2.414 36 S HA -0.117 4.350 4.470 -0.004 0.000 0.227 36 S C 1.544 176.316 174.600 0.286 0.000 1.022 36 S CA 0.848 59.252 58.200 0.341 0.000 0.958 36 S CB -0.736 62.717 63.200 0.421 0.000 0.797 36 S HN 0.292 nan 8.310 nan 0.000 0.493 37 F N 1.858 121.907 119.950 0.165 0.000 2.102 37 F HA -0.056 4.469 4.527 -0.003 0.000 0.298 37 F C 1.957 177.862 175.800 0.174 0.000 1.105 37 F CA 0.557 58.651 58.000 0.157 0.000 1.239 37 F CB -0.927 38.167 39.000 0.156 0.000 0.991 37 F HN 0.377 nan 8.300 nan 0.000 0.474 38 W N 1.545 122.807 121.300 -0.063 0.000 2.317 38 W HA -0.314 4.345 4.660 -0.003 0.000 0.318 38 W C 2.400 178.803 176.519 -0.192 0.000 1.227 38 W CA 1.900 59.121 57.345 -0.207 0.000 1.269 38 W CB -0.400 28.941 29.460 -0.199 0.000 1.155 38 W HN 0.012 nan 8.180 nan 0.000 0.484 39 R N 0.085 120.403 120.500 -0.304 0.000 2.092 39 R HA -0.121 4.217 4.340 -0.004 0.000 0.231 39 R C 2.537 178.660 176.300 -0.295 0.000 1.119 39 R CA 1.595 57.424 56.100 -0.452 0.000 0.970 39 R CB -0.892 29.073 30.300 -0.557 0.000 0.864 39 R HN 0.170 nan 8.270 nan 0.000 0.440 40 A N 1.240 123.999 122.820 -0.102 0.000 1.883 40 A HA -0.199 4.119 4.320 -0.004 0.000 0.217 40 A C 2.363 179.832 177.584 -0.192 0.000 1.186 40 A CA 1.921 53.927 52.037 -0.052 0.000 0.624 40 A CB -0.811 18.335 19.000 0.243 0.000 0.822 40 A HN 0.416 nan 8.150 nan 0.000 0.444 41 A N -0.119 122.604 122.820 -0.161 0.000 1.877 41 A HA -0.072 4.246 4.320 -0.004 0.000 0.216 41 A C 2.145 179.529 177.584 -0.332 0.000 1.186 41 A CA 1.496 53.395 52.037 -0.230 0.000 0.620 41 A CB -0.638 18.208 19.000 -0.256 0.000 0.822 41 A HN 0.502 nan 8.150 nan 0.000 0.443 42 I N -0.147 120.098 120.570 -0.542 0.000 2.163 42 I HA -0.336 3.832 4.170 -0.004 0.000 0.243 42 I C 3.028 179.028 176.117 -0.196 0.000 1.085 42 I CA 1.171 62.209 61.300 -0.436 0.000 1.347 42 I CB -0.511 37.096 38.000 -0.657 0.000 1.044 42 I HN 0.384 nan 8.210 nan 0.000 0.408 43 A N 0.535 123.208 122.820 -0.246 0.000 1.873 43 A HA -0.247 4.071 4.320 -0.004 0.000 0.218 43 A C 2.246 179.709 177.584 -0.202 0.000 1.193 43 A CA 1.832 53.747 52.037 -0.204 0.000 0.629 43 A CB -0.566 18.307 19.000 -0.212 0.000 0.826 43 A HN 0.389 nan 8.150 nan 0.000 0.447 44 E N -1.117 118.924 120.200 -0.266 0.000 2.077 44 E HA -0.175 4.173 4.350 -0.004 0.000 0.193 44 E C 1.769 178.300 176.600 -0.116 0.000 0.989 44 E CA 1.219 57.464 56.400 -0.260 0.000 0.800 44 E CB -0.498 28.942 29.700 -0.432 0.000 0.746 44 E HN 0.712 nan 8.360 nan 0.000 0.452 45 F N 1.805 121.637 119.950 -0.198 0.000 2.051 45 F HA -0.211 4.315 4.527 -0.003 0.000 0.296 45 F C 2.144 177.889 175.800 -0.092 0.000 1.122 45 F CA 1.260 59.184 58.000 -0.126 0.000 1.201 45 F CB -0.252 38.655 39.000 -0.156 0.000 0.978 45 F HN -0.110 nan 8.300 nan 0.000 0.472 46 I N 1.050 121.443 120.570 -0.295 0.000 2.208 46 I HA -0.278 3.890 4.170 -0.004 0.000 0.245 46 I C 2.751 178.720 176.117 -0.248 0.000 1.097 46 I CA 1.474 62.575 61.300 -0.333 0.000 1.363 46 I CB -2.185 35.733 38.000 -0.138 0.000 1.051 46 I HN 0.325 nan 8.210 nan 0.000 0.413 47 A N 0.770 123.484 122.820 -0.176 0.000 1.877 47 A HA -0.200 4.117 4.320 -0.004 0.000 0.216 47 A C 2.415 179.962 177.584 -0.062 0.000 1.186 47 A CA 2.509 54.477 52.037 -0.115 0.000 0.620 47 A CB -1.123 17.802 19.000 -0.125 0.000 0.822 47 A HN 0.439 nan 8.150 nan 0.000 0.443 48 T N 0.226 114.730 114.554 -0.083 0.000 2.788 48 T HA -0.126 4.222 4.350 -0.004 0.000 0.268 48 T C 1.841 176.539 174.700 -0.004 0.000 1.044 48 T CA 1.287 63.402 62.100 0.024 0.000 1.139 48 T CB -0.432 68.451 68.868 0.025 0.000 0.867 48 T HN 0.378 nan 8.240 nan 0.000 0.454 49 L N 0.697 121.798 121.223 -0.203 0.000 1.970 49 L HA -0.106 4.232 4.340 -0.004 0.000 0.212 49 L C 2.386 179.216 176.870 -0.066 0.000 1.071 49 L CA 1.537 56.255 54.840 -0.204 0.000 0.751 49 L CB -0.422 41.406 42.059 -0.385 0.000 0.889 49 L HN 0.240 nan 8.230 nan 0.000 0.432 50 L N -1.183 120.006 121.223 -0.057 0.000 2.051 50 L HA -0.308 4.030 4.340 -0.004 0.000 0.214 50 L C 2.557 179.486 176.870 0.100 0.000 1.076 50 L CA 1.619 56.473 54.840 0.023 0.000 0.758 50 L CB -0.818 41.240 42.059 -0.003 0.000 0.890 50 L HN 0.335 nan 8.230 nan 0.000 0.433 51 F N 0.294 120.203 119.950 -0.068 0.000 2.069 51 F HA -0.262 4.263 4.527 -0.004 0.000 0.298 51 F C 2.243 177.983 175.800 -0.099 0.000 1.113 51 F CA 1.591 59.547 58.000 -0.072 0.000 1.214 51 F CB -0.286 38.691 39.000 -0.038 0.000 0.978 51 F HN -0.132 nan 8.300 nan 0.000 0.474 52 L N -0.838 120.286 121.223 -0.166 0.000 2.072 52 L HA -0.213 4.125 4.340 -0.004 0.000 0.205 52 L C 2.393 179.134 176.870 -0.215 0.000 1.079 52 L CA 1.773 56.448 54.840 -0.275 0.000 0.752 52 L CB -1.802 40.189 42.059 -0.114 0.000 0.906 52 L HN 0.313 nan 8.230 nan 0.000 0.436 53 Y N 0.663 120.848 120.300 -0.192 0.000 2.097 53 Y HA -0.274 4.274 4.550 -0.004 0.000 0.282 53 Y C 2.592 178.387 175.900 -0.174 0.000 1.152 53 Y CA 1.704 59.703 58.100 -0.168 0.000 1.136 53 Y CB -0.072 38.299 38.460 -0.149 0.000 0.975 53 Y HN 0.002 nan 8.280 nan 0.000 0.498 54 I N 0.315 120.750 120.570 -0.224 0.000 2.252 54 I HA -0.250 3.918 4.170 -0.004 0.000 0.245 54 I C 2.495 178.334 176.117 -0.464 0.000 1.102 54 I CA 2.102 63.215 61.300 -0.312 0.000 1.385 54 I CB -1.856 36.078 38.000 -0.110 0.000 1.064 54 I HN 0.477 nan 8.210 nan 0.000 0.414 55 T N -1.070 113.123 114.554 -0.601 0.000 2.770 55 T HA -0.040 4.307 4.350 -0.004 0.000 0.263 55 T C 2.015 176.326 174.700 -0.648 0.000 1.039 55 T CA 1.005 62.550 62.100 -0.925 0.000 1.142 55 T CB -1.006 66.743 68.868 -1.864 0.000 0.868 55 T HN 0.083 nan 8.240 nan 0.000 0.435 56 V N 2.503 122.127 119.914 -0.483 0.000 2.343 56 V HA -0.071 4.046 4.120 -0.004 0.000 0.247 56 V C 3.287 179.221 176.094 -0.266 0.000 1.051 56 V CA 1.601 63.730 62.300 -0.284 0.000 1.036 56 V CB -1.494 30.223 31.823 -0.176 0.000 0.654 56 V HN 0.685 nan 8.190 nan 0.000 0.451 57 A N -0.108 122.486 122.820 -0.376 0.000 1.940 57 A HA -0.244 4.074 4.320 -0.004 0.000 0.219 57 A C 2.397 179.836 177.584 -0.242 0.000 1.176 57 A CA 2.552 54.386 52.037 -0.339 0.000 0.631 57 A CB -0.967 17.687 19.000 -0.577 0.000 0.814 57 A HN 0.517 nan 8.150 nan 0.000 0.446 58 T N -0.259 114.135 114.554 -0.268 0.000 2.746 58 T HA -0.117 4.231 4.350 -0.004 0.000 0.267 58 T C 1.887 176.518 174.700 -0.115 0.000 1.039 58 T CA 1.522 63.513 62.100 -0.183 0.000 1.142 58 T CB -0.488 68.253 68.868 -0.212 0.000 0.866 58 T HN 0.185 nan 8.240 nan 0.000 0.444 59 V N 1.853 121.691 119.914 -0.128 0.000 2.287 59 V HA -0.168 3.950 4.120 -0.004 0.000 0.248 59 V C 2.493 178.540 176.094 -0.079 0.000 1.053 59 V CA 1.355 63.621 62.300 -0.058 0.000 1.027 59 V CB -0.617 31.170 31.823 -0.060 0.000 0.646 59 V HN 0.401 nan 8.190 nan 0.000 0.447 60 I N 1.164 121.658 120.570 -0.127 0.000 2.202 60 I HA -0.117 4.051 4.170 -0.004 0.000 0.242 60 I C 2.699 178.702 176.117 -0.190 0.000 1.091 60 I CA 1.935 63.147 61.300 -0.147 0.000 1.368 60 I CB -2.052 35.907 38.000 -0.068 0.000 1.058 60 I HN 0.374 nan 8.210 nan 0.000 0.410 61 G N -0.186 108.540 108.800 -0.124 0.000 2.442 61 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.219 61 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.219 61 G C 1.656 176.482 174.900 -0.123 0.000 1.141 61 G CA 1.444 46.477 45.100 -0.111 0.000 0.763 61 G HN 0.519 nan 8.290 nan 0.000 0.554 62 H N 0.737 119.700 119.070 -0.179 0.000 2.333 62 H HA 0.077 4.630 4.556 -0.004 0.000 0.302 62 H C 2.614 177.797 175.328 -0.243 0.000 1.075 62 H CA 1.898 57.848 56.048 -0.164 0.000 1.348 62 H CB -0.113 29.581 29.762 -0.115 0.000 1.393 62 H HN 0.247 nan 8.280 nan 0.000 0.509 63 S N 0.505 115.886 115.700 -0.532 0.000 2.406 63 S HA -0.120 4.348 4.470 -0.004 0.000 0.228 63 S C 1.749 175.633 174.600 -1.193 0.000 1.020 63 S CA 1.236 58.972 58.200 -0.773 0.000 0.965 63 S CB -0.147 62.719 63.200 -0.556 0.000 0.798 63 S HN 0.717 nan 8.310 nan 0.000 0.488 64 K N 1.658 121.384 120.400 -1.123 0.000 2.487 64 K HA 0.114 4.432 4.320 -0.004 0.000 0.192 64 K C 0.272 176.635 176.600 -0.395 0.000 1.027 64 K CA 0.253 55.988 56.287 -0.920 0.000 1.054 64 K CB 0.093 32.302 32.500 -0.486 0.000 0.824 64 K HN 0.079 nan 8.250 nan 0.000 0.510 65 E N 1.925 121.912 120.200 -0.354 0.000 2.316 65 E HA 0.004 4.352 4.350 -0.004 0.000 0.275 65 E C 0.572 177.086 176.600 -0.142 0.000 1.029 65 E CA 0.004 56.288 56.400 -0.194 0.000 0.871 65 E CB 1.302 30.910 29.700 -0.153 0.000 1.022 65 E HN 0.287 nan 8.360 nan 0.000 0.418 66 T N 0.743 115.252 114.554 -0.076 0.000 2.770 66 T HA 0.005 4.353 4.350 -0.004 0.000 0.258 66 T C 0.807 175.487 174.700 -0.034 0.000 1.039 66 T CA 0.426 62.504 62.100 -0.038 0.000 1.143 66 T CB -0.317 68.544 68.868 -0.012 0.000 0.866 66 T HN 0.246 nan 8.240 nan 0.000 0.428 67 V N 3.381 123.276 119.914 -0.032 0.000 2.681 67 V HA 0.076 4.194 4.120 -0.004 0.000 0.306 67 V C 0.832 176.911 176.094 -0.024 0.000 1.077 67 V CA -0.542 61.745 62.300 -0.022 0.000 1.224 67 V CB -0.103 31.710 31.823 -0.018 0.000 0.879 67 V HN 0.312 nan 8.190 nan 0.000 0.494 68 V N 4.523 124.430 119.914 -0.012 0.000 2.811 68 V HA 0.029 4.147 4.120 -0.004 0.000 0.302 68 V C 1.089 177.185 176.094 0.004 0.000 1.063 68 V CA -0.015 62.282 62.300 -0.005 0.000 1.088 68 V CB 0.618 32.442 31.823 0.002 0.000 0.982 68 V HN 1.334 nan 8.190 nan 0.000 0.485 69 C N 2.412 121.722 119.300 0.017 0.000 3.943 69 C HA -0.159 4.299 4.460 -0.004 0.000 0.295 69 C C 1.636 176.638 174.990 0.020 0.000 1.465 69 C CA 0.210 59.245 59.018 0.029 0.000 2.038 69 C CB -2.681 25.074 27.740 0.025 0.000 1.299 69 C HN 1.187 nan 8.230 nan 0.000 0.709 70 G N -0.271 108.534 108.800 0.009 0.000 3.088 70 G HA2 0.407 4.365 3.960 -0.004 0.000 0.217 70 G HA3 0.407 4.365 3.960 -0.004 0.000 0.217 70 G C 0.558 175.462 174.900 0.006 0.000 1.159 70 G CA 0.869 45.968 45.100 -0.001 0.000 0.760 70 G HN 0.959 nan 8.290 nan 0.000 0.550 71 S N -0.853 114.870 115.700 0.039 0.000 2.748 71 S HA 0.384 4.852 4.470 -0.004 0.000 0.299 71 S C 1.526 176.171 174.600 0.075 0.000 1.119 71 S CA 0.193 58.439 58.200 0.077 0.000 0.997 71 S CB 1.310 64.619 63.200 0.182 0.000 1.223 71 S HN 0.475 nan 8.310 nan 0.000 0.541 72 V N -1.473 118.481 119.914 0.066 0.000 3.217 72 V HA 0.480 4.598 4.120 -0.004 0.000 0.264 72 V C 1.355 177.438 176.094 -0.018 0.000 1.135 72 V CA 0.576 62.886 62.300 0.015 0.000 1.142 72 V CB -2.032 29.783 31.823 -0.014 0.000 0.754 72 V HN 1.883 nan 8.190 nan 0.000 0.484 73 G N -0.184 108.585 108.800 -0.051 0.000 2.829 73 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.628 73 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.628 73 G C -0.209 174.443 174.900 -0.412 0.000 1.412 73 G CA -0.118 44.868 45.100 -0.190 0.000 0.864 73 G HN 0.355 nan 8.290 nan 0.000 0.544 74 L N -0.073 120.952 121.223 -0.330 0.000 2.127 74 L HA -0.015 4.323 4.340 -0.004 0.000 0.211 74 L C 2.939 179.767 176.870 -0.069 0.000 1.089 74 L CA 2.348 57.063 54.840 -0.207 0.000 0.757 74 L CB -0.699 41.300 42.059 -0.101 0.000 0.899 74 L HN 0.681 nan 8.230 nan 0.000 0.434 75 L N -0.272 120.943 121.223 -0.013 0.000 1.989 75 L HA -0.136 4.202 4.340 -0.004 0.000 0.211 75 L C 2.416 179.378 176.870 0.154 0.000 1.071 75 L CA 2.288 57.180 54.840 0.086 0.000 0.749 75 L CB -1.478 40.660 42.059 0.132 0.000 0.890 75 L HN 0.263 nan 8.230 nan 0.000 0.431 76 G N -0.577 108.287 108.800 0.106 0.000 2.469 76 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.220 76 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.220 76 G C 1.658 176.593 174.900 0.058 0.000 1.136 76 G CA 1.270 46.431 45.100 0.102 0.000 0.759 76 G HN 0.504 nan 8.290 nan 0.000 0.562 77 I N 0.966 121.532 120.570 -0.006 0.000 2.439 77 I HA -0.054 4.113 4.170 -0.004 0.000 0.251 77 I C 3.163 179.358 176.117 0.130 0.000 1.139 77 I CA 0.731 62.044 61.300 0.021 0.000 1.438 77 I CB -0.043 37.950 38.000 -0.011 0.000 1.085 77 I HN 0.243 nan 8.210 nan 0.000 0.427 78 A N -0.055 122.827 122.820 0.104 0.000 1.929 78 A HA -0.200 4.118 4.320 -0.004 0.000 0.216 78 A C 2.003 179.609 177.584 0.037 0.000 1.176 78 A CA 0.944 53.041 52.037 0.100 0.000 0.628 78 A CB -0.985 18.113 19.000 0.165 0.000 0.816 78 A HN 0.535 nan 8.150 nan 0.000 0.444 79 W N -0.150 121.068 121.300 -0.137 0.000 2.374 79 W HA -0.076 4.582 4.660 -0.004 0.000 0.288 79 W C 2.674 179.020 176.519 -0.288 0.000 1.218 79 W CA 1.154 58.211 57.345 -0.479 0.000 1.245 79 W CB 0.085 29.273 29.460 -0.453 0.000 1.126 79 W HN 0.416 nan 8.180 nan 0.000 0.545 80 A N -0.438 122.400 122.820 0.031 0.000 1.898 80 A HA -0.156 4.161 4.320 -0.004 0.000 0.216 80 A C 1.640 179.133 177.584 -0.151 0.000 1.181 80 A CA 1.330 53.297 52.037 -0.117 0.000 0.620 80 A CB -1.184 17.661 19.000 -0.258 0.000 0.819 80 A HN 0.268 nan 8.150 nan 0.000 0.442 81 F N 0.299 120.161 119.950 -0.146 0.000 2.075 81 F HA -0.021 4.503 4.527 -0.004 0.000 0.297 81 F C 2.734 178.572 175.800 0.064 0.000 1.113 81 F CA 1.374 59.325 58.000 -0.081 0.000 1.218 81 F CB -0.944 37.727 39.000 -0.550 0.000 0.984 81 F HN 0.281 nan 8.300 nan 0.000 0.472 82 G N -0.314 108.566 108.800 0.133 0.000 2.446 82 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.217 82 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.217 82 G C 2.028 177.019 174.900 0.152 0.000 1.168 82 G CA 0.900 46.067 45.100 0.112 0.000 0.771 82 G HN 0.526 nan 8.290 nan 0.000 0.551 83 G N 0.509 109.396 108.800 0.145 0.000 2.446 83 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.217 83 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.217 83 G C 1.823 176.841 174.900 0.196 0.000 1.168 83 G CA 1.160 46.386 45.100 0.209 0.000 0.771 83 G HN 0.274 nan 8.290 nan 0.000 0.551 84 M N 0.320 120.009 119.600 0.148 0.000 2.229 84 M HA 0.078 4.556 4.480 -0.004 0.000 0.264 84 M C 2.480 178.830 176.300 0.084 0.000 1.063 84 M CA 0.642 56.025 55.300 0.138 0.000 1.114 84 M CB -0.651 32.086 32.600 0.229 0.000 1.387 84 M HN 0.139 nan 8.290 nan 0.000 0.420 85 I N -0.593 120.030 120.570 0.089 0.000 2.233 85 I HA -0.255 3.913 4.170 -0.004 0.000 0.243 85 I C 2.393 178.555 176.117 0.076 0.000 1.093 85 I CA 1.114 62.391 61.300 -0.039 0.000 1.380 85 I CB -1.293 36.688 38.000 -0.032 0.000 1.067 85 I HN 0.164 nan 8.210 nan 0.000 0.413 86 F N 2.137 122.115 119.950 0.046 0.000 2.043 86 F HA -0.269 4.255 4.527 -0.003 0.000 0.297 86 F C 2.468 178.317 175.800 0.082 0.000 1.118 86 F CA 1.897 59.945 58.000 0.080 0.000 1.202 86 F CB -0.949 38.113 39.000 0.103 0.000 0.965 86 F HN -0.130 nan 8.300 nan 0.000 0.482 87 V N 0.946 120.625 119.914 -0.392 0.000 2.287 87 V HA -0.313 3.805 4.120 -0.004 0.000 0.248 87 V C 2.585 178.562 176.094 -0.195 0.000 1.053 87 V CA 2.219 64.255 62.300 -0.439 0.000 1.027 87 V CB -0.820 30.881 31.823 -0.203 0.000 0.646 87 V HN 0.438 nan 8.190 nan 0.000 0.447 88 L N -0.669 120.486 121.223 -0.114 0.000 2.156 88 L HA -0.073 4.265 4.340 -0.004 0.000 0.208 88 L C 2.380 179.198 176.870 -0.087 0.000 1.095 88 L CA 0.708 55.494 54.840 -0.090 0.000 0.770 88 L CB -0.533 41.468 42.059 -0.096 0.000 0.914 88 L HN 0.182 nan 8.230 nan 0.000 0.439 89 V N -1.040 118.835 119.914 -0.065 0.000 2.427 89 V HA -0.313 3.805 4.120 -0.004 0.000 0.248 89 V C 2.239 178.312 176.094 -0.034 0.000 1.051 89 V CA 1.596 63.877 62.300 -0.033 0.000 1.048 89 V CB -0.711 31.128 31.823 0.026 0.000 0.666 89 V HN 0.381 nan 8.190 nan 0.000 0.456 90 Y N 0.512 120.713 120.300 -0.165 0.000 2.114 90 Y HA -0.334 4.214 4.550 -0.004 0.000 0.282 90 Y C 2.513 178.334 175.900 -0.132 0.000 1.165 90 Y CA 2.189 60.183 58.100 -0.176 0.000 1.148 90 Y CB -0.497 37.745 38.460 -0.363 0.000 0.972 90 Y HN 0.256 nan 8.280 nan 0.000 0.504 91 C N -0.760 118.481 119.300 -0.100 0.000 2.485 91 C HA -0.026 4.432 4.460 -0.004 0.000 0.277 91 C C 2.503 177.394 174.990 -0.164 0.000 1.376 91 C CA 1.521 60.459 59.018 -0.134 0.000 1.759 91 C CB -1.243 26.467 27.740 -0.051 0.000 1.970 91 C HN 0.787 nan 8.230 nan 0.000 0.509 92 T N -2.186 112.280 114.554 -0.147 0.000 3.001 92 T HA 0.284 4.632 4.350 -0.004 0.000 0.251 92 T C 1.811 176.431 174.700 -0.133 0.000 1.040 92 T CA 0.908 62.922 62.100 -0.142 0.000 0.985 92 T CB -0.183 68.595 68.868 -0.150 0.000 1.011 92 T HN 0.306 nan 8.240 nan 0.000 0.509 93 A N 2.041 124.786 122.820 -0.124 0.000 1.903 93 A HA 0.093 4.411 4.320 -0.004 0.000 0.219 93 A C 2.535 180.074 177.584 -0.075 0.000 1.191 93 A CA 1.976 53.963 52.037 -0.083 0.000 0.638 93 A CB -1.593 17.365 19.000 -0.069 0.000 0.823 93 A HN 0.649 nan 8.150 nan 0.000 0.451 94 G N -1.301 107.439 108.800 -0.100 0.000 2.650 94 G HA2 0.141 4.099 3.960 -0.004 0.000 0.214 94 G HA3 0.141 4.099 3.960 -0.004 0.000 0.214 94 G C 1.203 176.080 174.900 -0.039 0.000 1.136 94 G CA 0.820 45.883 45.100 -0.062 0.000 0.789 94 G HN 0.407 nan 8.290 nan 0.000 0.536 95 I N 1.263 121.796 120.570 -0.061 0.000 2.512 95 I HA 0.018 4.186 4.170 -0.004 0.000 0.247 95 I C 2.519 178.610 176.117 -0.043 0.000 1.094 95 I CA 1.622 62.891 61.300 -0.051 0.000 1.427 95 I CB -0.749 37.197 38.000 -0.089 0.000 1.149 95 I HN 0.280 nan 8.210 nan 0.000 0.438 96 S N -0.777 114.868 115.700 -0.091 0.000 2.549 96 S HA 0.392 4.860 4.470 -0.004 0.000 0.225 96 S C 1.535 176.078 174.600 -0.096 0.000 1.039 96 S CA 0.496 58.637 58.200 -0.099 0.000 0.942 96 S CB 1.236 64.231 63.200 -0.342 0.000 0.881 96 S HN 0.529 nan 8.310 nan 0.000 0.503 97 G N 1.122 109.868 108.800 -0.090 0.000 2.195 97 G HA2 0.129 4.087 3.960 -0.004 0.000 0.224 97 G HA3 0.129 4.087 3.960 -0.004 0.000 0.224 97 G C 0.946 175.846 174.900 0.000 0.000 0.990 97 G CA 0.031 45.111 45.100 -0.034 0.000 0.639 97 G HN 1.822 nan 8.290 nan 0.000 0.514 98 G N -0.462 108.270 108.800 -0.113 0.000 2.351 98 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.297 98 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.297 98 G C 0.564 175.518 174.900 0.090 0.000 1.054 98 G CA 1.383 46.453 45.100 -0.050 0.000 1.123 98 G HN 1.039 nan 8.290 nan 0.000 0.512 99 H N 0.301 119.328 119.070 -0.073 0.000 2.344 99 H HA 0.079 4.633 4.556 -0.004 0.000 0.307 99 H C 2.028 177.303 175.328 -0.089 0.000 1.057 99 H CA 0.114 56.134 56.048 -0.046 0.000 1.373 99 H CB 0.245 30.037 29.762 0.049 0.000 1.421 99 H HN 0.541 nan 8.280 nan 0.000 0.532 100 I N 1.092 121.665 120.570 0.005 0.000 6.104 100 I HA -0.296 3.872 4.170 -0.004 0.000 0.150 100 I C -0.204 175.894 176.117 -0.031 0.000 1.789 100 I CA 0.690 61.944 61.300 -0.076 0.000 2.209 100 I CB -2.633 35.221 38.000 -0.243 0.000 3.373 100 I HN 0.565 nan 8.210 nan 0.000 0.234 101 N N 0.033 118.767 118.700 0.057 0.000 3.063 101 N HA 0.268 5.005 4.740 -0.004 0.000 0.242 101 N C -2.269 173.306 175.510 0.108 0.000 1.146 101 N CA -1.095 51.993 53.050 0.065 0.000 0.974 101 N CB 1.817 40.313 38.487 0.016 0.000 1.584 101 N HN -0.307 nan 8.380 nan 0.000 0.636 102 P HA -0.047 nan 4.420 nan 0.000 0.218 102 P C 0.998 178.377 177.300 0.131 0.000 1.148 102 P CA 1.462 64.678 63.100 0.194 0.000 0.822 102 P CB 0.311 32.151 31.700 0.234 0.000 0.784 103 A N -0.746 122.133 122.820 0.099 0.000 1.930 103 A HA -0.118 4.200 4.320 -0.004 0.000 0.217 103 A C 2.314 179.897 177.584 -0.001 0.000 1.175 103 A CA 1.471 53.526 52.037 0.029 0.000 0.627 103 A CB -1.593 17.473 19.000 0.110 0.000 0.815 103 A HN 0.023 nan 8.150 nan 0.000 0.443 104 V N -0.183 119.710 119.914 -0.034 0.000 2.261 104 V HA -0.242 3.875 4.120 -0.004 0.000 0.246 104 V C 2.762 178.716 176.094 -0.233 0.000 1.047 104 V CA 2.557 64.758 62.300 -0.164 0.000 1.015 104 V CB -1.297 30.418 31.823 -0.180 0.000 0.642 104 V HN 0.597 nan 8.190 nan 0.000 0.446 105 T N 0.111 114.616 114.554 -0.082 0.000 2.759 105 T HA -0.218 4.129 4.350 -0.004 0.000 0.269 105 T C 1.664 176.418 174.700 0.090 0.000 1.042 105 T CA 1.988 64.118 62.100 0.051 0.000 1.140 105 T CB -0.414 68.680 68.868 0.377 0.000 0.864 105 T HN 0.419 nan 8.240 nan 0.000 0.455 106 F N 2.130 122.008 119.950 -0.120 0.000 2.075 106 F HA 0.046 4.571 4.527 -0.004 0.000 0.297 106 F C 2.476 178.272 175.800 -0.006 0.000 1.113 106 F CA 1.249 59.152 58.000 -0.162 0.000 1.218 106 F CB -1.072 37.491 39.000 -0.729 0.000 0.984 106 F HN 0.169 nan 8.300 nan 0.000 0.472 107 G N 0.748 109.459 108.800 -0.149 0.000 2.505 107 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.220 107 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.220 107 G C 1.820 176.680 174.900 -0.065 0.000 1.145 107 G CA 1.345 46.375 45.100 -0.117 0.000 0.761 107 G HN 0.454 nan 8.290 nan 0.000 0.571 108 L N -0.898 120.217 121.223 -0.180 0.000 2.156 108 L HA 0.114 4.452 4.340 -0.004 0.000 0.208 108 L C 2.508 179.367 176.870 -0.019 0.000 1.095 108 L CA 0.505 55.255 54.840 -0.150 0.000 0.770 108 L CB -0.327 41.569 42.059 -0.272 0.000 0.914 108 L HN 0.272 nan 8.230 nan 0.000 0.439 109 F N 1.037 120.904 119.950 -0.138 0.000 2.075 109 F HA -0.226 4.300 4.527 -0.003 0.000 0.297 109 F C 2.163 177.880 175.800 -0.139 0.000 1.113 109 F CA 1.537 59.471 58.000 -0.110 0.000 1.218 109 F CB -0.345 38.609 39.000 -0.078 0.000 0.984 109 F HN -0.139 nan 8.300 nan 0.000 0.472 110 L N 0.448 121.387 121.223 -0.474 0.000 2.043 110 L HA -0.258 4.080 4.340 -0.004 0.000 0.212 110 L C 2.588 179.283 176.870 -0.293 0.000 1.075 110 L CA 1.459 56.005 54.840 -0.489 0.000 0.752 110 L CB -1.336 40.484 42.059 -0.398 0.000 0.891 110 L HN 0.310 nan 8.230 nan 0.000 0.432 111 A N -0.729 122.029 122.820 -0.103 0.000 2.235 111 A HA -0.005 4.313 4.320 -0.004 0.000 0.208 111 A C 1.261 178.823 177.584 -0.037 0.000 1.172 111 A CA 0.173 52.212 52.037 0.004 0.000 0.786 111 A CB -0.390 18.750 19.000 0.233 0.000 0.804 111 A HN 0.481 nan 8.150 nan 0.000 0.479 112 R N -2.113 118.295 120.500 -0.153 0.000 3.776 112 R HA -0.136 4.202 4.340 -0.004 0.000 0.312 112 R C 0.518 176.792 176.300 -0.042 0.000 1.181 112 R CA 1.141 57.160 56.100 -0.136 0.000 0.836 112 R CB -1.444 28.786 30.300 -0.116 0.000 1.324 112 R HN 0.439 nan 8.270 nan 0.000 0.501 113 K N -0.345 120.051 120.400 -0.006 0.000 2.361 113 K HA 0.205 4.523 4.320 -0.004 0.000 0.194 113 K C 0.418 177.046 176.600 0.047 0.000 1.032 113 K CA 0.529 56.834 56.287 0.030 0.000 1.048 113 K CB 0.964 33.487 32.500 0.038 0.000 0.842 113 K HN 0.036 nan 8.250 nan 0.000 0.526 114 V N 1.915 121.867 119.914 0.065 0.000 2.709 114 V HA 0.158 4.276 4.120 -0.004 0.000 0.308 114 V C -0.006 176.192 176.094 0.172 0.000 1.062 114 V CA -1.114 61.237 62.300 0.086 0.000 0.901 114 V CB 2.051 33.947 31.823 0.122 0.000 1.003 114 V HN 0.231 nan 8.190 nan 0.000 0.425 115 S N 3.931 119.675 115.700 0.074 0.000 2.603 115 S HA 0.297 4.764 4.470 -0.004 0.000 0.268 115 S C 0.947 175.638 174.600 0.150 0.000 1.317 115 S CA -0.339 57.927 58.200 0.111 0.000 1.012 115 S CB 1.070 64.249 63.200 -0.035 0.000 0.926 115 S HN 0.683 nan 8.310 nan 0.000 0.539 116 L N 1.545 122.897 121.223 0.216 0.000 2.042 116 L HA -0.020 4.318 4.340 -0.004 0.000 0.210 116 L C 2.093 178.862 176.870 -0.169 0.000 1.076 116 L CA 1.819 56.657 54.840 -0.003 0.000 0.749 116 L CB -1.309 40.908 42.059 0.263 0.000 0.893 116 L HN 0.880 nan 8.230 nan 0.000 0.432 117 L N -0.446 120.523 121.223 -0.423 0.000 2.056 117 L HA -0.160 4.178 4.340 -0.004 0.000 0.207 117 L C 2.712 179.534 176.870 -0.081 0.000 1.078 117 L CA 1.865 56.403 54.840 -0.503 0.000 0.749 117 L CB -0.644 40.885 42.059 -0.885 0.000 0.901 117 L HN 0.332 nan 8.230 nan 0.000 0.433 118 R N -0.557 119.864 120.500 -0.132 0.000 2.115 118 R HA -0.070 4.267 4.340 -0.004 0.000 0.226 118 R C 2.173 178.339 176.300 -0.223 0.000 1.100 118 R CA 1.065 57.084 56.100 -0.136 0.000 0.980 118 R CB -0.323 29.695 30.300 -0.469 0.000 0.875 118 R HN 0.526 nan 8.270 nan 0.000 0.445 119 A N 1.362 124.091 122.820 -0.151 0.000 1.865 119 A HA -0.182 4.136 4.320 -0.004 0.000 0.217 119 A C 2.158 179.785 177.584 0.071 0.000 1.191 119 A CA 1.467 53.472 52.037 -0.054 0.000 0.623 119 A CB -0.679 18.236 19.000 -0.142 0.000 0.826 119 A HN 0.336 nan 8.150 nan 0.000 0.444 120 L N -0.713 120.543 121.223 0.055 0.000 2.046 120 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 120 L C 2.530 179.510 176.870 0.184 0.000 1.077 120 L CA 1.043 55.961 54.840 0.130 0.000 0.747 120 L CB -0.664 41.474 42.059 0.133 0.000 0.896 120 L HN 0.240 nan 8.230 nan 0.000 0.432 121 V N -1.000 119.035 119.914 0.201 0.000 2.332 121 V HA -0.323 3.795 4.120 -0.004 0.000 0.248 121 V C 2.399 178.692 176.094 0.331 0.000 1.055 121 V CA 1.775 64.209 62.300 0.223 0.000 1.038 121 V CB -0.640 31.296 31.823 0.187 0.000 0.651 121 V HN 0.287 nan 8.190 nan 0.000 0.450 122 Y N -0.104 120.292 120.300 0.161 0.000 2.128 122 Y HA -0.222 4.325 4.550 -0.004 0.000 0.284 122 Y C 2.547 178.542 175.900 0.158 0.000 1.154 122 Y CA 1.375 59.562 58.100 0.146 0.000 1.149 122 Y CB -0.884 37.674 38.460 0.163 0.000 0.976 122 Y HN 0.241 nan 8.280 nan 0.000 0.505 123 M N -1.185 118.623 119.600 0.347 0.000 2.229 123 M HA -0.158 4.320 4.480 -0.004 0.000 0.264 123 M C 2.074 178.529 176.300 0.258 0.000 1.063 123 M CA 1.468 56.945 55.300 0.294 0.000 1.114 123 M CB -0.567 32.221 32.600 0.314 0.000 1.387 123 M HN 0.165 nan 8.290 nan 0.000 0.420 124 I N 0.667 121.373 120.570 0.228 0.000 2.179 124 I HA -0.234 3.933 4.170 -0.004 0.000 0.242 124 I C 2.824 179.072 176.117 0.219 0.000 1.088 124 I CA 1.326 62.744 61.300 0.197 0.000 1.357 124 I CB -0.562 37.528 38.000 0.151 0.000 1.051 124 I HN 0.247 nan 8.210 nan 0.000 0.409 125 A N 0.034 122.977 122.820 0.204 0.000 1.902 125 A HA -0.262 4.056 4.320 -0.004 0.000 0.217 125 A C 2.257 180.017 177.584 0.294 0.000 1.181 125 A CA 1.654 53.828 52.037 0.229 0.000 0.623 125 A CB -0.611 18.463 19.000 0.122 0.000 0.818 125 A HN 0.463 nan 8.150 nan 0.000 0.443 126 Q N -1.134 118.793 119.800 0.211 0.000 2.079 126 Q HA -0.154 4.184 4.340 -0.004 0.000 0.200 126 Q C 2.307 178.444 176.000 0.229 0.000 0.974 126 Q CA 1.748 57.656 55.803 0.175 0.000 0.840 126 Q CB -0.386 28.450 28.738 0.164 0.000 0.898 126 Q HN 0.762 nan 8.270 nan 0.000 0.430 127 C N 0.221 119.696 119.300 0.292 0.000 2.453 127 C HA -0.068 4.389 4.460 -0.004 0.000 0.277 127 C C 2.523 177.752 174.990 0.397 0.000 1.262 127 C CA 0.317 59.572 59.018 0.395 0.000 1.718 127 C CB -0.981 27.021 27.740 0.437 0.000 2.031 127 C HN 0.486 nan 8.230 nan 0.000 0.480 128 L N 1.195 122.645 121.223 0.379 0.000 1.990 128 L HA -0.138 4.200 4.340 -0.004 0.000 0.213 128 L C 2.853 179.977 176.870 0.422 0.000 1.072 128 L CA 2.032 57.120 54.840 0.415 0.000 0.755 128 L CB -1.384 40.913 42.059 0.396 0.000 0.889 128 L HN 0.517 nan 8.230 nan 0.000 0.432 129 G N -0.659 108.329 108.800 0.313 0.000 2.440 129 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.218 129 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.218 129 G C 1.762 176.597 174.900 -0.109 0.000 1.154 129 G CA 0.916 45.817 45.100 -0.333 0.000 0.767 129 G HN 0.498 nan 8.290 nan 0.000 0.552 130 A N 0.752 123.608 122.820 0.061 0.000 1.883 130 A HA -0.020 4.298 4.320 -0.004 0.000 0.217 130 A C 2.416 180.036 177.584 0.061 0.000 1.186 130 A CA 1.477 53.565 52.037 0.085 0.000 0.624 130 A CB -0.405 18.697 19.000 0.171 0.000 0.822 130 A HN 0.386 nan 8.150 nan 0.000 0.444 131 I N -0.327 120.306 120.570 0.105 0.000 2.099 131 I HA -0.371 3.797 4.170 -0.004 0.000 0.239 131 I C 2.620 178.755 176.117 0.030 0.000 1.066 131 I CA 1.590 62.929 61.300 0.065 0.000 1.324 131 I CB -0.563 37.500 38.000 0.104 0.000 1.037 131 I HN 0.428 nan 8.210 nan 0.000 0.401 132 C N 0.869 120.195 119.300 0.044 0.000 2.401 132 C HA -0.175 4.283 4.460 -0.004 0.000 0.276 132 C C 2.946 177.900 174.990 -0.060 0.000 1.233 132 C CA 0.940 59.955 59.018 -0.006 0.000 1.753 132 C CB -2.039 25.703 27.740 0.003 0.000 2.029 132 C HN 0.716 nan 8.230 nan 0.000 0.478 133 G N 0.569 109.330 108.800 -0.065 0.000 2.433 133 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.216 133 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.216 133 G C 1.638 176.534 174.900 -0.006 0.000 1.186 133 G CA 1.406 46.487 45.100 -0.032 0.000 0.779 133 G HN 0.418 nan 8.290 nan 0.000 0.543 134 V N 1.830 121.735 119.914 -0.015 0.000 2.343 134 V HA -0.087 4.031 4.120 -0.004 0.000 0.247 134 V C 3.163 179.219 176.094 -0.063 0.000 1.051 134 V CA 1.836 64.144 62.300 0.013 0.000 1.036 134 V CB -1.315 30.540 31.823 0.053 0.000 0.654 134 V HN 0.447 nan 8.190 nan 0.000 0.451 135 G N 0.335 109.085 108.800 -0.084 0.000 2.631 135 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.219 135 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.219 135 G C 1.568 176.361 174.900 -0.178 0.000 1.214 135 G CA 1.566 46.590 45.100 -0.128 0.000 0.785 135 G HN 0.444 nan 8.290 nan 0.000 0.596 136 L N 0.567 121.677 121.223 -0.189 0.000 2.127 136 L HA -0.053 4.285 4.340 -0.004 0.000 0.211 136 L C 2.954 179.597 176.870 -0.378 0.000 1.089 136 L CA 1.285 55.902 54.840 -0.372 0.000 0.757 136 L CB -0.162 41.641 42.059 -0.428 0.000 0.899 136 L HN 0.127 nan 8.230 nan 0.000 0.434 137 V N -0.878 118.967 119.914 -0.114 0.000 2.548 137 V HA -0.239 3.879 4.120 -0.004 0.000 0.249 137 V C 2.501 178.607 176.094 0.020 0.000 1.055 137 V CA 1.787 64.081 62.300 -0.009 0.000 1.065 137 V CB -0.654 31.188 31.823 0.031 0.000 0.681 137 V HN 0.473 nan 8.190 nan 0.000 0.462 138 K N 0.728 121.014 120.400 -0.190 0.000 2.007 138 K HA -0.118 4.200 4.320 -0.004 0.000 0.206 138 K C 2.300 178.839 176.600 -0.102 0.000 1.047 138 K CA 1.381 57.463 56.287 -0.342 0.000 0.937 138 K CB -0.401 31.681 32.500 -0.697 0.000 0.718 138 K HN 0.358 nan 8.250 nan 0.000 0.438 139 A N 0.861 123.616 122.820 -0.108 0.000 1.940 139 A HA -0.203 4.115 4.320 -0.004 0.000 0.221 139 A C 1.956 179.681 177.584 0.235 0.000 1.190 139 A CA 1.679 53.724 52.037 0.014 0.000 0.647 139 A CB -0.919 18.053 19.000 -0.046 0.000 0.821 139 A HN 0.493 nan 8.150 nan 0.000 0.457 140 F N -1.479 118.500 119.950 0.048 0.000 2.754 140 F HA 0.215 4.740 4.527 -0.003 0.000 0.297 140 F C 1.281 177.119 175.800 0.064 0.000 1.122 140 F CA 0.404 58.443 58.000 0.066 0.000 1.400 140 F CB 0.233 39.302 39.000 0.116 0.000 1.117 140 F HN 0.315 nan 8.300 nan 0.000 0.587 141 M N -1.268 118.488 119.600 0.260 0.000 5.177 141 M HA 0.220 4.697 4.480 -0.004 0.000 0.606 141 M C 0.034 176.452 176.300 0.196 0.000 2.347 141 M CA -0.208 55.210 55.300 0.197 0.000 0.353 141 M CB 0.293 33.007 32.600 0.189 0.000 1.530 141 M HN -0.147 nan 8.290 nan 0.000 0.654 142 K N 1.495 121.983 120.400 0.146 0.000 2.074 142 K HA -0.078 4.240 4.320 -0.004 0.000 0.209 142 K C 1.652 178.358 176.600 0.177 0.000 1.048 142 K CA 2.555 58.919 56.287 0.127 0.000 0.926 142 K CB -0.129 32.412 32.500 0.068 0.000 0.713 142 K HN 0.773 nan 8.250 nan 0.000 0.444 143 G N 1.471 110.359 108.800 0.147 0.000 2.701 143 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.215 143 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.215 143 G C -0.964 174.050 174.900 0.190 0.000 1.297 143 G CA 1.002 46.184 45.100 0.136 0.000 0.807 143 G HN 0.348 nan 8.290 nan 0.000 0.608 144 P HA -0.186 nan 4.420 nan 0.000 0.218 144 P C 1.507 179.049 177.300 0.403 0.000 1.148 144 P CA 1.359 64.702 63.100 0.405 0.000 0.822 144 P CB -0.211 31.671 31.700 0.304 0.000 0.784 145 Y N 1.562 121.976 120.300 0.191 0.000 2.081 145 Y HA -0.249 4.299 4.550 -0.003 0.000 0.280 145 Y C 2.199 178.222 175.900 0.205 0.000 1.163 145 Y CA 1.915 60.111 58.100 0.159 0.000 1.135 145 Y CB -0.685 37.843 38.460 0.113 0.000 0.970 145 Y HN -0.120 nan 8.280 nan 0.000 0.498 146 N N 0.138 119.130 118.700 0.487 0.000 2.171 146 N HA -0.187 4.551 4.740 -0.004 0.000 0.184 146 N C 1.850 177.501 175.510 0.235 0.000 1.021 146 N CA 1.348 54.662 53.050 0.439 0.000 0.854 146 N CB -0.522 38.123 38.487 0.264 0.000 0.994 146 N HN 0.561 nan 8.380 nan 0.000 0.426 147 Q N -0.440 119.376 119.800 0.027 0.000 2.181 147 Q HA -0.061 4.277 4.340 -0.004 0.000 0.205 147 Q C 0.166 175.853 176.000 -0.521 0.000 0.980 147 Q CA 1.235 56.841 55.803 -0.328 0.000 0.862 147 Q CB 0.044 28.383 28.738 -0.666 0.000 0.905 147 Q HN 0.298 nan 8.270 nan 0.000 0.429 148 F N -1.539 118.394 119.950 -0.028 0.000 2.772 148 F HA 0.376 4.901 4.527 -0.004 0.000 0.302 148 F C 1.025 176.668 175.800 -0.263 0.000 1.136 148 F CA 0.328 58.259 58.000 -0.116 0.000 1.322 148 F CB 1.236 40.164 39.000 -0.120 0.000 0.967 148 F HN 0.154 nan 8.300 nan 0.000 0.513 149 G N -0.542 108.090 108.800 -0.280 0.000 2.218 149 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.216 149 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.216 149 G C 1.169 175.161 174.900 -1.514 0.000 0.994 149 G CA -0.242 44.415 45.100 -0.740 0.000 0.637 149 G HN 1.027 nan 8.290 nan 0.000 0.505 150 G N -0.030 108.059 108.800 -1.185 0.000 2.203 150 G HA2 0.251 4.209 3.960 -0.004 0.000 0.263 150 G HA3 0.251 4.209 3.960 -0.004 0.000 0.263 150 G C 2.081 176.402 174.900 -0.964 0.000 1.012 150 G CA 1.135 45.316 45.100 -1.532 0.000 0.749 150 G HN 2.513 nan 8.290 nan 0.000 0.512 151 G N -1.808 106.598 108.800 -0.657 0.000 2.168 151 G HA2 0.127 4.085 3.960 -0.004 0.000 0.263 151 G HA3 0.127 4.085 3.960 -0.004 0.000 0.263 151 G C 0.810 175.508 174.900 -0.336 0.000 0.977 151 G CA 1.355 46.234 45.100 -0.369 0.000 0.659 151 G HN 2.328 nan 8.290 nan 0.000 0.533 152 A N -0.491 122.046 122.820 -0.471 0.000 2.322 152 A HA 0.686 5.004 4.320 -0.004 0.000 0.269 152 A C 0.316 177.666 177.584 -0.391 0.000 1.094 152 A CA -0.034 51.766 52.037 -0.394 0.000 0.807 152 A CB 0.386 19.151 19.000 -0.393 0.000 1.047 152 A HN 0.501 nan 8.150 nan 0.000 0.487 153 N N 0.019 118.429 118.700 -0.483 0.000 2.518 153 N HA 0.548 5.286 4.740 -0.004 0.000 0.283 153 N C -0.318 174.932 175.510 -0.433 0.000 1.119 153 N CA 0.402 53.055 53.050 -0.662 0.000 0.983 153 N CB 1.076 38.661 38.487 -1.503 0.000 1.139 153 N HN 0.838 nan 8.380 nan 0.000 0.465 154 S N -0.788 114.828 115.700 -0.141 0.000 2.636 154 S HA 0.318 4.786 4.470 -0.004 0.000 0.266 154 S C -1.132 173.557 174.600 0.150 0.000 1.147 154 S CA -1.057 57.230 58.200 0.145 0.000 0.815 154 S CB 0.527 63.770 63.200 0.071 0.000 1.119 154 S HN 0.127 nan 8.310 nan 0.000 0.470 155 V N 1.723 121.715 119.914 0.129 0.000 2.508 155 V HA 0.588 4.706 4.120 -0.004 0.000 0.281 155 V C 1.025 177.167 176.094 0.079 0.000 1.041 155 V CA 0.285 62.627 62.300 0.069 0.000 1.016 155 V CB 0.157 32.017 31.823 0.061 0.000 0.984 155 V HN 1.161 nan 8.190 nan 0.000 0.478 156 A N 5.208 128.069 122.820 0.068 0.000 2.287 156 A HA 0.670 4.988 4.320 -0.004 0.000 0.273 156 A C -0.303 177.434 177.584 0.254 0.000 1.091 156 A CA -0.645 51.468 52.037 0.128 0.000 0.817 156 A CB 0.303 19.350 19.000 0.078 0.000 1.069 156 A HN 0.704 nan 8.150 nan 0.000 0.492 157 L N 1.164 122.495 121.223 0.180 0.000 2.513 157 L HA 0.388 4.726 4.340 -0.004 0.000 0.272 157 L C 1.374 178.308 176.870 0.107 0.000 1.187 157 L CA 2.310 57.227 54.840 0.128 0.000 0.895 157 L CB 0.360 42.462 42.059 0.072 0.000 1.147 157 L HN 1.317 nan 8.230 nan 0.000 0.483 158 G N 2.162 110.969 108.800 0.012 0.000 2.168 158 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.197 158 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.197 158 G C -0.324 174.334 174.900 -0.403 0.000 0.997 158 G CA -0.228 44.746 45.100 -0.211 0.000 0.658 158 G HN 0.490 nan 8.290 nan 0.000 0.513 159 Y N 0.173 120.478 120.300 0.008 0.000 2.553 159 Y HA 0.598 5.146 4.550 -0.004 0.000 0.347 159 Y C 0.214 176.121 175.900 0.010 0.000 1.019 159 Y CA -0.710 57.392 58.100 0.004 0.000 1.032 159 Y CB 1.608 40.065 38.460 -0.004 0.000 1.284 159 Y HN 0.330 nan 8.280 nan 0.000 0.466 160 N N -0.509 118.289 118.700 0.163 0.000 2.741 160 N HA 0.386 5.123 4.740 -0.004 0.000 0.310 160 N C 0.132 175.699 175.510 0.095 0.000 1.295 160 N CA -0.894 52.222 53.050 0.110 0.000 0.893 160 N CB 1.073 39.606 38.487 0.078 0.000 1.247 160 N HN 0.466 nan 8.380 nan 0.000 0.596 161 K N -1.028 119.427 120.400 0.091 0.000 2.097 161 K HA -0.061 4.256 4.320 -0.004 0.000 0.206 161 K C 1.771 178.395 176.600 0.040 0.000 1.049 161 K CA 1.569 57.902 56.287 0.076 0.000 0.933 161 K CB -0.630 31.988 32.500 0.197 0.000 0.717 161 K HN 0.740 nan 8.250 nan 0.000 0.442 162 G N 0.825 109.670 108.800 0.074 0.000 2.408 162 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.217 162 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.217 162 G C 1.511 176.424 174.900 0.021 0.000 1.150 162 G CA 1.020 46.156 45.100 0.060 0.000 0.776 162 G HN 0.187 nan 8.290 nan 0.000 0.542 163 T N 1.804 116.380 114.554 0.036 0.000 2.652 163 T HA -0.070 4.278 4.350 -0.004 0.000 0.267 163 T C 2.847 177.531 174.700 -0.027 0.000 1.039 163 T CA 1.791 63.913 62.100 0.037 0.000 1.153 163 T CB -0.525 68.415 68.868 0.120 0.000 0.863 163 T HN 0.366 nan 8.240 nan 0.000 0.428 164 A N 1.179 123.960 122.820 -0.064 0.000 1.892 164 A HA -0.113 4.205 4.320 -0.004 0.000 0.218 164 A C 2.281 179.730 177.584 -0.225 0.000 1.188 164 A CA 1.780 53.714 52.037 -0.170 0.000 0.631 164 A CB -0.997 17.874 19.000 -0.215 0.000 0.822 164 A HN 0.422 nan 8.150 nan 0.000 0.447 165 L N -0.076 121.012 121.223 -0.225 0.000 2.017 165 L HA -0.048 4.290 4.340 -0.004 0.000 0.208 165 L C 2.484 179.287 176.870 -0.112 0.000 1.073 165 L CA 2.408 57.113 54.840 -0.224 0.000 0.745 165 L CB -1.005 40.965 42.059 -0.149 0.000 0.894 165 L HN 0.327 nan 8.230 nan 0.000 0.432 166 G N -1.203 107.559 108.800 -0.063 0.000 2.440 166 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.218 166 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.218 166 G C 1.593 176.464 174.900 -0.049 0.000 1.154 166 G CA 0.869 45.946 45.100 -0.039 0.000 0.767 166 G HN 0.642 nan 8.290 nan 0.000 0.552 167 A N 0.633 123.411 122.820 -0.070 0.000 1.877 167 A HA -0.003 4.315 4.320 -0.004 0.000 0.216 167 A C 2.249 179.792 177.584 -0.069 0.000 1.186 167 A CA 1.863 53.854 52.037 -0.077 0.000 0.620 167 A CB -0.294 18.638 19.000 -0.114 0.000 0.822 167 A HN 0.298 nan 8.150 nan 0.000 0.443 168 E N 0.096 120.242 120.200 -0.089 0.000 2.106 168 E HA -0.127 4.221 4.350 -0.004 0.000 0.192 168 E C 2.058 178.657 176.600 -0.001 0.000 0.984 168 E CA 0.949 57.314 56.400 -0.059 0.000 0.806 168 E CB -0.385 29.241 29.700 -0.123 0.000 0.750 168 E HN 0.717 nan 8.360 nan 0.000 0.458 169 I N 1.100 121.670 120.570 0.002 0.000 2.127 169 I HA -0.257 3.911 4.170 -0.004 0.000 0.241 169 I C 2.600 178.771 176.117 0.091 0.000 1.075 169 I CA 1.018 62.352 61.300 0.058 0.000 1.334 169 I CB -0.373 37.649 38.000 0.036 0.000 1.040 169 I HN 0.102 nan 8.210 nan 0.000 0.405 170 I N 1.288 121.882 120.570 0.040 0.000 2.439 170 I HA -0.152 4.016 4.170 -0.004 0.000 0.251 170 I C 2.426 178.614 176.117 0.118 0.000 1.139 170 I CA 1.593 62.925 61.300 0.054 0.000 1.438 170 I CB -0.748 37.238 38.000 -0.024 0.000 1.085 170 I HN 0.187 nan 8.210 nan 0.000 0.427 171 G N -0.153 108.684 108.800 0.061 0.000 2.403 171 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.216 171 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.216 171 G C 1.487 176.440 174.900 0.088 0.000 1.154 171 G CA 1.141 46.268 45.100 0.046 0.000 0.784 171 G HN 0.393 nan 8.290 nan 0.000 0.538 172 T N 0.617 115.234 114.554 0.105 0.000 2.951 172 T HA -0.042 4.306 4.350 -0.004 0.000 0.268 172 T C 1.905 176.701 174.700 0.160 0.000 1.073 172 T CA 0.679 62.850 62.100 0.117 0.000 1.134 172 T CB -0.218 68.726 68.868 0.126 0.000 0.884 172 T HN 0.247 nan 8.240 nan 0.000 0.479 173 F N 2.303 122.296 119.950 0.072 0.000 2.134 173 F HA -0.130 4.395 4.527 -0.004 0.000 0.299 173 F C 2.169 178.054 175.800 0.143 0.000 1.097 173 F CA 0.902 58.954 58.000 0.087 0.000 1.264 173 F CB -0.482 38.526 39.000 0.014 0.000 1.001 173 F HN -0.087 nan 8.300 nan 0.000 0.479 174 V N 0.686 120.756 119.914 0.259 0.000 2.343 174 V HA -0.277 3.841 4.120 -0.004 0.000 0.247 174 V C 2.333 178.486 176.094 0.098 0.000 1.051 174 V CA 1.835 64.264 62.300 0.215 0.000 1.036 174 V CB -0.815 31.123 31.823 0.192 0.000 0.654 174 V HN 0.512 nan 8.190 nan 0.000 0.451 175 L N 0.010 121.273 121.223 0.067 0.000 2.056 175 L HA -0.070 4.268 4.340 -0.004 0.000 0.207 175 L C 2.252 179.114 176.870 -0.014 0.000 1.078 175 L CA 1.952 56.811 54.840 0.032 0.000 0.749 175 L CB -0.394 41.690 42.059 0.041 0.000 0.901 175 L HN 0.116 nan 8.230 nan 0.000 0.433 176 V N -0.861 119.039 119.914 -0.022 0.000 2.719 176 V HA -0.226 3.892 4.120 -0.004 0.000 0.252 176 V C 2.284 178.406 176.094 0.047 0.000 1.065 176 V CA 1.474 63.750 62.300 -0.041 0.000 1.086 176 V CB -1.099 30.727 31.823 0.004 0.000 0.700 176 V HN 0.631 nan 8.190 nan 0.000 0.467 177 Y N 1.995 122.160 120.300 -0.224 0.000 2.224 177 Y HA -0.227 4.320 4.550 -0.004 0.000 0.289 177 Y C 2.521 178.426 175.900 0.009 0.000 1.146 177 Y CA 2.075 60.083 58.100 -0.154 0.000 1.182 177 Y CB -0.793 37.365 38.460 -0.504 0.000 0.983 177 Y HN 0.237 nan 8.280 nan 0.000 0.524 178 T N -0.190 114.250 114.554 -0.191 0.000 2.777 178 T HA -0.133 4.215 4.350 -0.004 0.000 0.266 178 T C 2.160 176.788 174.700 -0.119 0.000 1.040 178 T CA 1.534 63.508 62.100 -0.211 0.000 1.141 178 T CB -0.704 68.104 68.868 -0.100 0.000 0.868 178 T HN 0.199 nan 8.240 nan 0.000 0.444 179 V N 0.934 120.781 119.914 -0.111 0.000 2.287 179 V HA -0.151 3.967 4.120 -0.004 0.000 0.248 179 V C 2.116 178.089 176.094 -0.202 0.000 1.053 179 V CA 1.688 63.884 62.300 -0.172 0.000 1.027 179 V CB -0.788 30.867 31.823 -0.281 0.000 0.646 179 V HN 0.399 nan 8.190 nan 0.000 0.447 180 F N 0.973 120.841 119.950 -0.136 0.000 2.216 180 F HA -0.150 4.375 4.527 -0.004 0.000 0.300 180 F C 2.585 178.343 175.800 -0.070 0.000 1.085 180 F CA 1.702 59.596 58.000 -0.177 0.000 1.326 180 F CB -0.638 38.205 39.000 -0.262 0.000 1.027 180 F HN 0.105 nan 8.300 nan 0.000 0.497 181 S N -0.452 115.299 115.700 0.085 0.000 2.436 181 S HA 0.008 4.476 4.470 -0.004 0.000 0.228 181 S C 2.076 176.684 174.600 0.013 0.000 1.014 181 S CA 0.689 58.910 58.200 0.035 0.000 0.950 181 S CB -0.420 62.739 63.200 -0.069 0.000 0.784 181 S HN 0.313 nan 8.310 nan 0.000 0.504 182 A N 1.987 124.799 122.820 -0.013 0.000 2.238 182 A HA 0.177 4.495 4.320 -0.004 0.000 0.208 182 A C 1.169 178.756 177.584 0.006 0.000 1.177 182 A CA 0.179 52.214 52.037 -0.003 0.000 0.804 182 A CB -0.739 18.256 19.000 -0.008 0.000 0.823 182 A HN 0.473 nan 8.150 nan 0.000 0.482 183 T N -0.834 113.726 114.554 0.009 0.000 2.851 183 T HA 0.313 4.661 4.350 -0.004 0.000 0.298 183 T C -0.431 174.292 174.700 0.037 0.000 0.977 183 T CA -0.594 61.515 62.100 0.015 0.000 1.126 183 T CB 1.354 70.237 68.868 0.025 0.000 0.916 183 T HN 0.193 nan 8.240 nan 0.000 0.529 184 D N 3.846 124.266 120.400 0.035 0.000 2.317 184 D HA 0.183 4.821 4.640 -0.004 0.000 0.252 184 D C -1.035 175.292 176.300 0.044 0.000 1.174 184 D CA -2.291 51.731 54.000 0.038 0.000 0.866 184 D CB 1.638 42.458 40.800 0.033 0.000 1.127 184 D HN 0.306 nan 8.370 nan 0.000 0.467 185 P HA -0.028 nan 4.420 nan 0.000 0.225 185 P C 0.555 177.876 177.300 0.035 0.000 1.156 185 P CA 0.773 63.899 63.100 0.043 0.000 0.787 185 P CB 0.660 32.383 31.700 0.037 0.000 0.802 186 K N -0.970 119.450 120.400 0.033 0.000 2.335 186 K HA 0.163 4.481 4.320 -0.004 0.000 0.195 186 K C 1.026 177.651 176.600 0.041 0.000 1.058 186 K CA 0.135 56.442 56.287 0.033 0.000 0.988 186 K CB 0.541 33.057 32.500 0.026 0.000 0.880 186 K HN 0.068 nan 8.250 nan 0.000 0.513 187 R N 0.668 121.192 120.500 0.040 0.000 2.514 187 R HA 0.409 4.747 4.340 -0.004 0.000 0.301 187 R C -0.699 175.628 176.300 0.045 0.000 0.962 187 R CA -0.330 55.794 56.100 0.039 0.000 0.882 187 R CB 2.138 32.454 30.300 0.027 0.000 1.143 187 R HN -0.114 nan 8.270 nan 0.000 0.452 188 S N 0.467 116.195 115.700 0.047 0.000 2.715 188 S HA 0.651 5.119 4.470 -0.004 0.000 0.307 188 S C -0.624 173.994 174.600 0.030 0.000 1.119 188 S CA -0.776 57.455 58.200 0.051 0.000 0.937 188 S CB 1.943 65.187 63.200 0.073 0.000 1.150 188 S HN 0.706 nan 8.310 nan 0.000 0.521 189 A N 1.076 123.915 122.820 0.030 0.000 2.366 189 A HA 0.477 4.795 4.320 -0.004 0.000 0.249 189 A C 0.404 178.002 177.584 0.024 0.000 1.084 189 A CA -0.298 51.751 52.037 0.021 0.000 0.794 189 A CB -0.025 18.990 19.000 0.024 0.000 1.034 189 A HN 0.812 nan 8.150 nan 0.000 0.491 190 R N 1.094 121.616 120.500 0.037 0.000 2.485 190 R HA -0.035 4.303 4.340 -0.004 0.000 0.304 190 R C -0.776 175.562 176.300 0.065 0.000 0.934 190 R CA 1.049 57.187 56.100 0.063 0.000 1.102 190 R CB -0.357 30.010 30.300 0.112 0.000 0.906 190 R HN 0.776 nan 8.270 nan 0.000 0.407 191 D N 1.446 121.864 120.400 0.030 0.000 2.800 191 D HA -0.177 4.461 4.640 -0.004 0.000 0.232 191 D C -0.835 175.425 176.300 -0.068 0.000 1.137 191 D CA 1.774 55.774 54.000 0.001 0.000 0.718 191 D CB -1.094 39.755 40.800 0.081 0.000 1.084 191 D HN 0.651 nan 8.370 nan 0.000 0.432 192 S N -1.613 114.020 115.700 -0.112 0.000 2.656 192 S HA 0.529 4.997 4.470 -0.004 0.000 0.273 192 S C 0.028 174.511 174.600 -0.194 0.000 1.168 192 S CA -0.833 57.267 58.200 -0.166 0.000 0.817 192 S CB 1.925 65.087 63.200 -0.063 0.000 1.146 192 S HN 0.049 nan 8.310 nan 0.000 0.475 193 H N -0.054 119.010 119.070 -0.010 0.000 2.505 193 H HA 0.394 4.948 4.556 -0.004 0.000 0.286 193 H C -0.282 175.051 175.328 0.009 0.000 1.072 193 H CA 0.010 56.057 56.048 -0.002 0.000 1.141 193 H CB 0.134 29.890 29.762 -0.010 0.000 1.550 193 H HN 0.336 nan 8.280 nan 0.000 0.547 194 V N 3.900 123.870 119.914 0.094 0.000 2.455 194 V HA 0.133 4.251 4.120 -0.004 0.000 0.273 194 V C -1.996 174.154 176.094 0.094 0.000 1.045 194 V CA -1.625 60.733 62.300 0.096 0.000 0.976 194 V CB 1.172 33.051 31.823 0.092 0.000 0.993 194 V HN 0.093 nan 8.190 nan 0.000 0.475 195 P HA 0.214 nan 4.420 nan 0.000 0.268 195 P C -0.012 177.326 177.300 0.062 0.000 1.205 195 P CA -0.150 62.991 63.100 0.068 0.000 0.771 195 P CB 0.545 32.274 31.700 0.048 0.000 0.858 196 I N 2.663 123.259 120.570 0.043 0.000 2.836 196 I HA 0.059 4.226 4.170 -0.004 0.000 0.285 196 I C 0.381 176.515 176.117 0.027 0.000 1.174 196 I CA 0.441 61.757 61.300 0.027 0.000 1.405 196 I CB 0.148 38.155 38.000 0.013 0.000 1.385 196 I HN 0.087 nan 8.210 nan 0.000 0.594 197 L N 5.282 126.521 121.223 0.026 0.000 2.381 197 L HA 0.581 4.919 4.340 -0.004 0.000 0.268 197 L C -0.271 176.628 176.870 0.050 0.000 0.997 197 L CA -1.041 53.816 54.840 0.028 0.000 0.818 197 L CB 1.852 43.927 42.059 0.028 0.000 1.310 197 L HN 0.576 nan 8.230 nan 0.000 0.416 198 A N 3.728 126.584 122.820 0.060 0.000 2.350 198 A HA 0.421 4.738 4.320 -0.004 0.000 0.293 198 A C -1.629 176.044 177.584 0.147 0.000 1.231 198 A CA -1.163 50.932 52.037 0.098 0.000 0.883 198 A CB -0.071 18.972 19.000 0.072 0.000 1.133 198 A HN 0.560 nan 8.150 nan 0.000 0.533 199 P HA -0.160 nan 4.420 nan 0.000 0.216 199 P C 1.493 179.060 177.300 0.444 0.000 1.153 199 P CA 0.664 63.968 63.100 0.339 0.000 0.848 199 P CB 0.177 32.134 31.700 0.428 0.000 0.787 200 L N 0.446 121.894 121.223 0.375 0.000 2.056 200 L HA 0.040 4.378 4.340 -0.004 0.000 0.207 200 L C -0.776 176.169 176.870 0.125 0.000 1.078 200 L CA 2.268 57.173 54.840 0.108 0.000 0.749 200 L CB -2.060 39.909 42.059 -0.150 0.000 0.901 200 L HN -0.018 nan 8.230 nan 0.000 0.433 201 P HA -0.121 nan 4.420 nan 0.000 0.217 201 P C 1.899 179.280 177.300 0.136 0.000 1.150 201 P CA 1.581 64.726 63.100 0.075 0.000 0.832 201 P CB 0.013 31.721 31.700 0.013 0.000 0.787 202 I N -0.547 120.100 120.570 0.128 0.000 2.202 202 I HA -0.154 4.013 4.170 -0.004 0.000 0.242 202 I C 2.599 178.816 176.117 0.166 0.000 1.091 202 I CA 1.787 63.154 61.300 0.111 0.000 1.368 202 I CB -1.387 36.659 38.000 0.077 0.000 1.058 202 I HN -0.018 nan 8.210 nan 0.000 0.410 203 G N 0.600 109.539 108.800 0.232 0.000 2.476 203 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.218 203 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.218 203 G C 1.612 176.655 174.900 0.239 0.000 1.164 203 G CA 0.797 46.051 45.100 0.257 0.000 0.768 203 G HN 0.226 nan 8.290 nan 0.000 0.560 204 F N 1.826 121.848 119.950 0.120 0.000 2.171 204 F HA 0.039 4.564 4.527 -0.004 0.000 0.300 204 F C 2.997 178.865 175.800 0.114 0.000 1.090 204 F CA 1.060 59.149 58.000 0.149 0.000 1.293 204 F CB -0.191 38.864 39.000 0.091 0.000 1.013 204 F HN 0.248 nan 8.300 nan 0.000 0.486 205 A N -0.553 122.414 122.820 0.246 0.000 1.902 205 A HA -0.130 4.187 4.320 -0.004 0.000 0.217 205 A C 2.367 180.029 177.584 0.129 0.000 1.181 205 A CA 1.780 53.903 52.037 0.144 0.000 0.623 205 A CB -1.219 17.839 19.000 0.097 0.000 0.818 205 A HN 0.165 nan 8.150 nan 0.000 0.443 206 V N -0.822 119.191 119.914 0.165 0.000 2.287 206 V HA -0.260 3.858 4.120 -0.004 0.000 0.248 206 V C 2.272 178.538 176.094 0.286 0.000 1.053 206 V CA 2.265 64.701 62.300 0.226 0.000 1.027 206 V CB -0.963 31.003 31.823 0.238 0.000 0.646 206 V HN 0.637 nan 8.190 nan 0.000 0.447 207 F N 0.406 120.321 119.950 -0.058 0.000 2.065 207 F HA -0.251 4.274 4.527 -0.004 0.000 0.298 207 F C 2.406 178.099 175.800 -0.180 0.000 1.112 207 F CA 1.969 59.810 58.000 -0.266 0.000 1.212 207 F CB -0.563 38.044 39.000 -0.656 0.000 0.975 207 F HN 0.054 nan 8.300 nan 0.000 0.476 208 M N -0.200 119.238 119.600 -0.271 0.000 2.108 208 M HA -0.169 4.309 4.480 -0.004 0.000 0.261 208 M C 2.256 178.446 176.300 -0.184 0.000 1.066 208 M CA 1.334 56.433 55.300 -0.335 0.000 1.107 208 M CB -1.563 30.953 32.600 -0.139 0.000 1.356 208 M HN 0.093 nan 8.290 nan 0.000 0.406 209 V N -0.628 119.251 119.914 -0.057 0.000 2.427 209 V HA -0.244 3.874 4.120 -0.004 0.000 0.248 209 V C 2.384 178.405 176.094 -0.122 0.000 1.051 209 V CA 1.419 63.680 62.300 -0.064 0.000 1.048 209 V CB -1.022 30.781 31.823 -0.034 0.000 0.666 209 V HN 0.452 nan 8.190 nan 0.000 0.456 210 H N -0.140 118.846 119.070 -0.140 0.000 2.387 210 H HA -0.101 4.453 4.556 -0.004 0.000 0.299 210 H C 2.301 177.525 175.328 -0.173 0.000 1.099 210 H CA 1.735 57.685 56.048 -0.163 0.000 1.315 210 H CB -0.060 29.629 29.762 -0.123 0.000 1.380 210 H HN 0.351 nan 8.280 nan 0.000 0.513 211 L N 0.073 121.228 121.223 -0.113 0.000 2.191 211 L HA -0.114 4.224 4.340 -0.004 0.000 0.212 211 L C 2.696 179.492 176.870 -0.122 0.000 1.103 211 L CA 0.847 55.590 54.840 -0.161 0.000 0.769 211 L CB -0.225 41.651 42.059 -0.304 0.000 0.908 211 L HN 0.228 nan 8.230 nan 0.000 0.438 212 A N -1.236 121.510 122.820 -0.122 0.000 2.014 212 A HA 0.004 4.322 4.320 -0.004 0.000 0.210 212 A C 2.199 179.716 177.584 -0.111 0.000 1.188 212 A CA 1.083 53.061 52.037 -0.099 0.000 0.731 212 A CB -0.220 18.728 19.000 -0.088 0.000 0.858 212 A HN 0.280 nan 8.150 nan 0.000 0.464 213 T N -0.074 114.388 114.554 -0.152 0.000 3.037 213 T HA 0.181 4.528 4.350 -0.004 0.000 0.252 213 T C 1.668 176.240 174.700 -0.214 0.000 1.073 213 T CA 0.335 62.317 62.100 -0.197 0.000 1.091 213 T CB -0.187 68.541 68.868 -0.232 0.000 0.935 213 T HN 0.333 nan 8.240 nan 0.000 0.488 214 I N 1.877 122.340 120.570 -0.178 0.000 2.194 214 I HA -0.141 4.027 4.170 -0.004 0.000 0.246 214 I C -0.760 175.278 176.117 -0.132 0.000 1.093 214 I CA 1.422 62.633 61.300 -0.148 0.000 1.355 214 I CB -1.292 36.664 38.000 -0.074 0.000 1.046 214 I HN 0.171 nan 8.210 nan 0.000 0.413 215 P HA -0.079 nan 4.420 nan 0.000 0.225 215 P C 1.445 178.591 177.300 -0.257 0.000 1.148 215 P CA 1.339 64.390 63.100 -0.083 0.000 0.779 215 P CB 0.071 31.775 31.700 0.007 0.000 0.780 216 I N -1.941 118.378 120.570 -0.419 0.000 2.685 216 I HA -0.010 4.158 4.170 -0.004 0.000 0.251 216 I C 1.715 177.575 176.117 -0.429 0.000 1.102 216 I CA 1.622 62.450 61.300 -0.787 0.000 1.442 216 I CB -0.464 37.127 38.000 -0.683 0.000 1.194 216 I HN -0.046 nan 8.210 nan 0.000 0.448 217 T N -3.007 111.404 114.554 -0.238 0.000 3.058 217 T HA 0.409 4.757 4.350 -0.004 0.000 0.278 217 T C 1.365 175.978 174.700 -0.145 0.000 0.974 217 T CA 0.381 62.437 62.100 -0.074 0.000 0.893 217 T CB 0.866 69.825 68.868 0.151 0.000 1.138 217 T HN 0.486 nan 8.240 nan 0.000 0.529 218 G N 1.550 110.232 108.800 -0.197 0.000 2.234 218 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.260 218 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.260 218 G C 0.363 175.053 174.900 -0.350 0.000 0.987 218 G CA 0.189 45.147 45.100 -0.236 0.000 0.625 218 G HN 1.702 nan 8.290 nan 0.000 0.532 219 T N -1.763 112.578 114.554 -0.356 0.000 0.787 219 T HA 0.217 4.564 4.350 -0.004 0.000 0.750 219 T C 1.398 175.840 174.700 -0.431 0.000 0.987 219 T CA 1.295 63.106 62.100 -0.481 0.000 3.957 219 T CB -1.355 66.910 68.868 -1.005 0.000 2.240 219 T HN 1.820 nan 8.240 nan 0.000 0.395 220 G N 2.106 110.780 108.800 -0.210 0.000 2.726 220 G HA2 0.454 4.411 3.960 -0.004 0.000 0.221 220 G HA3 0.454 4.411 3.960 -0.004 0.000 0.221 220 G C 1.425 176.274 174.900 -0.084 0.000 1.327 220 G CA 0.501 45.502 45.100 -0.165 0.000 0.884 220 G HN 2.014 nan 8.290 nan 0.000 0.581 221 I N -1.440 119.127 120.570 -0.004 0.000 5.760 221 I HA -0.262 3.906 4.170 -0.004 0.000 0.251 221 I C -0.612 175.530 176.117 0.041 0.000 1.734 221 I CA 1.225 62.535 61.300 0.018 0.000 1.970 221 I CB -1.688 36.305 38.000 -0.012 0.000 3.188 221 I HN 0.239 nan 8.210 nan 0.000 0.335 222 N N 0.520 119.233 118.700 0.022 0.000 2.747 222 N HA 0.344 5.082 4.740 -0.004 0.000 0.262 222 N C -2.069 173.389 175.510 -0.087 0.000 1.261 222 N CA -1.379 51.690 53.050 0.032 0.000 0.809 222 N CB 1.661 40.241 38.487 0.155 0.000 1.450 222 N HN -0.172 nan 8.380 nan 0.000 0.560 223 P HA -0.068 nan 4.420 nan 0.000 0.216 223 P C 1.063 178.088 177.300 -0.459 0.000 1.150 223 P CA 1.319 63.979 63.100 -0.732 0.000 0.837 223 P CB 0.404 31.269 31.700 -1.392 0.000 0.786 224 A N -0.005 122.721 122.820 -0.156 0.000 1.930 224 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 224 A C 2.401 180.085 177.584 0.167 0.000 1.175 224 A CA 1.301 53.409 52.037 0.118 0.000 0.627 224 A CB -1.060 18.044 19.000 0.172 0.000 0.815 224 A HN 0.004 nan 8.150 nan 0.000 0.443 225 R N 0.219 120.793 120.500 0.124 0.000 2.092 225 R HA -0.067 4.271 4.340 -0.004 0.000 0.231 225 R C 1.954 178.253 176.300 -0.002 0.000 1.119 225 R CA 1.952 58.116 56.100 0.106 0.000 0.970 225 R CB -0.506 29.915 30.300 0.202 0.000 0.864 225 R HN 0.468 nan 8.270 nan 0.000 0.440 226 S N 0.639 116.303 115.700 -0.060 0.000 2.357 226 S HA -0.079 4.389 4.470 -0.004 0.000 0.221 226 S C 1.511 176.131 174.600 0.032 0.000 1.031 226 S CA 0.979 59.090 58.200 -0.149 0.000 0.982 226 S CB -0.463 62.606 63.200 -0.218 0.000 0.853 226 S HN 0.340 nan 8.310 nan 0.000 0.458 227 F N 2.819 122.794 119.950 0.042 0.000 2.095 227 F HA -0.081 4.444 4.527 -0.005 0.000 0.298 227 F C 2.347 178.229 175.800 0.137 0.000 1.104 227 F CA 1.334 59.474 58.000 0.232 0.000 1.232 227 F CB -1.109 38.170 39.000 0.465 0.000 0.987 227 F HN 0.235 nan 8.300 nan 0.000 0.475 228 G N -0.707 108.159 108.800 0.110 0.000 2.442 228 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.219 228 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.219 228 G C 1.758 176.612 174.900 -0.077 0.000 1.141 228 G CA 0.861 45.952 45.100 -0.015 0.000 0.763 228 G HN 0.621 nan 8.290 nan 0.000 0.554 229 A N 0.720 123.491 122.820 -0.083 0.000 1.970 229 A HA 0.508 4.826 4.320 -0.004 0.000 0.216 229 A C 2.726 180.232 177.584 -0.130 0.000 1.170 229 A CA 1.666 53.659 52.037 -0.073 0.000 0.645 229 A CB -0.474 18.447 19.000 -0.133 0.000 0.816 229 A HN 0.654 nan 8.150 nan 0.000 0.447 230 A N -0.369 122.264 122.820 -0.313 0.000 1.930 230 A HA 0.024 4.342 4.320 -0.004 0.000 0.217 230 A C 2.180 179.375 177.584 -0.647 0.000 1.175 230 A CA 1.730 53.351 52.037 -0.693 0.000 0.627 230 A CB -0.783 17.565 19.000 -1.086 0.000 0.815 230 A HN 0.327 nan 8.150 nan 0.000 0.443 231 V N 0.442 120.122 119.914 -0.390 0.000 2.307 231 V HA -0.204 3.914 4.120 -0.004 0.000 0.245 231 V C 2.407 178.506 176.094 0.008 0.000 1.045 231 V CA 1.708 63.953 62.300 -0.092 0.000 1.024 231 V CB -0.551 31.133 31.823 -0.232 0.000 0.651 231 V HN 0.501 nan 8.190 nan 0.000 0.449 232 I N -0.966 119.604 120.570 0.000 0.000 2.277 232 I HA -0.130 4.038 4.170 -0.004 0.000 0.243 232 I C 2.306 178.511 176.117 0.146 0.000 1.094 232 I CA 1.569 62.891 61.300 0.036 0.000 1.393 232 I CB -1.228 36.760 38.000 -0.021 0.000 1.078 232 I HN 0.298 nan 8.210 nan 0.000 0.417 233 F N 2.449 122.448 119.950 0.081 0.000 2.171 233 F HA -0.164 4.361 4.527 -0.003 0.000 0.300 233 F C 1.278 177.103 175.800 0.042 0.000 1.090 233 F CA 0.971 59.049 58.000 0.130 0.000 1.293 233 F CB -0.344 38.664 39.000 0.014 0.000 1.013 233 F HN 0.245 nan 8.300 nan 0.000 0.486 234 N N 0.714 119.407 118.700 -0.013 0.000 2.667 234 N HA -0.229 4.509 4.740 -0.004 0.000 0.263 234 N C -0.708 174.767 175.510 -0.058 0.000 1.038 234 N CA 0.820 53.897 53.050 0.045 0.000 0.749 234 N CB -1.060 37.504 38.487 0.128 0.000 0.892 234 N HN 0.467 nan 8.380 nan 0.000 0.546 235 S N 0.042 115.677 115.700 -0.108 0.000 2.568 235 S HA 0.542 5.010 4.470 -0.004 0.000 0.302 235 S C 1.154 175.862 174.600 0.179 0.000 1.082 235 S CA -0.724 57.447 58.200 -0.048 0.000 1.009 235 S CB 1.460 64.581 63.200 -0.132 0.000 1.069 235 S HN 0.220 nan 8.310 nan 0.000 0.500 236 N N 1.776 120.587 118.700 0.185 0.000 2.171 236 N HA -0.054 4.683 4.740 -0.004 0.000 0.184 236 N C 1.534 177.183 175.510 0.232 0.000 1.021 236 N CA 0.558 53.759 53.050 0.253 0.000 0.854 236 N CB -0.399 38.184 38.487 0.160 0.000 0.994 236 N HN 0.579 nan 8.380 nan 0.000 0.426 237 K N 1.670 122.171 120.400 0.169 0.000 2.034 237 K HA -0.106 4.211 4.320 -0.004 0.000 0.214 237 K C 1.925 178.634 176.600 0.181 0.000 1.051 237 K CA 1.003 57.387 56.287 0.162 0.000 0.931 237 K CB -0.611 31.971 32.500 0.138 0.000 0.715 237 K HN -0.033 nan 8.250 nan 0.000 0.446 238 V N -0.629 119.376 119.914 0.152 0.000 2.307 238 V HA -0.230 3.888 4.120 -0.004 0.000 0.245 238 V C 2.076 178.236 176.094 0.110 0.000 1.045 238 V CA 1.916 64.260 62.300 0.074 0.000 1.024 238 V CB -0.523 31.290 31.823 -0.017 0.000 0.651 238 V HN 0.406 nan 8.190 nan 0.000 0.449 239 W N -0.134 121.276 121.300 0.183 0.000 2.525 239 W HA -0.074 4.585 4.660 -0.002 0.000 0.259 239 W C 2.103 178.751 176.519 0.215 0.000 1.253 239 W CA 0.520 57.981 57.345 0.192 0.000 1.262 239 W CB -0.157 29.391 29.460 0.145 0.000 1.122 239 W HN 0.268 nan 8.180 nan 0.000 0.607 240 D N -0.233 120.411 120.400 0.407 0.000 2.224 240 D HA -0.125 4.513 4.640 -0.004 0.000 0.205 240 D C 1.292 177.839 176.300 0.412 0.000 0.965 240 D CA 1.273 55.484 54.000 0.353 0.000 0.852 240 D CB -0.229 40.726 40.800 0.259 0.000 0.947 240 D HN 0.108 nan 8.370 nan 0.000 0.494 241 D N -0.349 120.251 120.400 0.334 0.000 2.346 241 D HA -0.063 4.575 4.640 -0.004 0.000 0.206 241 D C 1.839 178.233 176.300 0.158 0.000 1.001 241 D CA 0.210 54.340 54.000 0.217 0.000 0.871 241 D CB -0.017 40.914 40.800 0.220 0.000 0.943 241 D HN 0.082 nan 8.370 nan 0.000 0.518 242 Q N 0.764 120.799 119.800 0.390 0.000 2.248 242 Q HA -0.156 4.182 4.340 -0.004 0.000 0.208 242 Q C 1.893 178.164 176.000 0.452 0.000 0.984 242 Q CA 1.326 57.436 55.803 0.513 0.000 0.875 242 Q CB -0.417 28.678 28.738 0.596 0.000 0.910 242 Q HN 0.553 nan 8.270 nan 0.000 0.433 243 W N -0.219 121.252 121.300 0.285 0.000 2.374 243 W HA -0.129 4.528 4.660 -0.004 0.000 0.288 243 W C 1.204 177.790 176.519 0.112 0.000 1.218 243 W CA 0.615 58.074 57.345 0.189 0.000 1.245 243 W CB -0.924 28.584 29.460 0.080 0.000 1.126 243 W HN 0.170 nan 8.180 nan 0.000 0.545 244 I N 0.536 120.382 120.570 -1.206 0.000 2.264 244 I HA -0.292 3.876 4.170 -0.004 0.000 0.248 244 I C 1.659 177.317 176.117 -0.766 0.000 1.111 244 I CA 1.625 62.106 61.300 -1.364 0.000 1.382 244 I CB -0.716 36.258 38.000 -1.711 0.000 1.060 244 I HN -0.236 nan 8.210 nan 0.000 0.418 245 F N -1.558 118.290 119.950 -0.170 0.000 2.693 245 F HA 0.046 4.571 4.527 -0.004 0.000 0.303 245 F C 1.171 176.841 175.800 -0.217 0.000 1.143 245 F CA -0.008 57.901 58.000 -0.152 0.000 1.389 245 F CB -0.541 38.371 39.000 -0.147 0.000 1.060 245 F HN 0.078 nan 8.300 nan 0.000 0.535 246 W N -2.410 118.879 121.300 -0.018 0.000 3.471 246 W HA 0.187 4.846 4.660 -0.002 0.000 0.230 246 W C 1.876 178.293 176.519 -0.169 0.000 1.105 246 W CA 0.361 57.614 57.345 -0.152 0.000 1.631 246 W CB -0.366 28.950 29.460 -0.239 0.000 0.848 246 W HN -0.346 nan 8.180 nan 0.000 0.766 247 V N 0.300 120.306 119.914 0.153 0.000 2.446 247 V HA -0.018 4.100 4.120 -0.004 0.000 0.244 247 V C 2.300 178.479 176.094 0.142 0.000 1.039 247 V CA 2.058 64.455 62.300 0.162 0.000 1.045 247 V CB -1.349 30.644 31.823 0.284 0.000 0.681 247 V HN 0.250 nan 8.190 nan 0.000 0.459 248 G N 1.319 110.129 108.800 0.016 0.000 2.628 248 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.217 248 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.217 248 G C -0.248 174.719 174.900 0.112 0.000 1.240 248 G CA 1.504 46.600 45.100 -0.006 0.000 0.792 248 G HN 0.489 nan 8.290 nan 0.000 0.593 249 P HA -0.045 nan 4.420 nan 0.000 0.215 249 P C 1.554 179.063 177.300 0.349 0.000 1.153 249 P CA 0.774 64.002 63.100 0.213 0.000 0.853 249 P CB -0.123 31.682 31.700 0.176 0.000 0.788 250 F N -0.958 119.054 119.950 0.103 0.000 2.171 250 F HA -0.106 4.419 4.527 -0.004 0.000 0.300 250 F C 2.276 178.262 175.800 0.309 0.000 1.090 250 F CA 0.767 58.856 58.000 0.149 0.000 1.293 250 F CB -1.226 37.690 39.000 -0.140 0.000 1.013 250 F HN -0.145 nan 8.300 nan 0.000 0.486 251 I N -0.770 120.038 120.570 0.396 0.000 2.163 251 I HA -0.198 3.969 4.170 -0.004 0.000 0.240 251 I C 2.786 179.074 176.117 0.284 0.000 1.081 251 I CA 1.394 62.881 61.300 0.311 0.000 1.353 251 I CB -1.187 36.944 38.000 0.218 0.000 1.054 251 I HN 0.150 nan 8.210 nan 0.000 0.407 252 G N 0.687 109.640 108.800 0.254 0.000 2.529 252 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.219 252 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.219 252 G C 1.843 176.926 174.900 0.306 0.000 1.177 252 G CA 1.120 46.389 45.100 0.281 0.000 0.773 252 G HN 0.511 nan 8.290 nan 0.000 0.573 253 A N 1.114 124.095 122.820 0.268 0.000 1.892 253 A HA 0.105 4.423 4.320 -0.004 0.000 0.218 253 A C 2.851 180.577 177.584 0.237 0.000 1.188 253 A CA 2.835 55.012 52.037 0.233 0.000 0.631 253 A CB -0.921 18.224 19.000 0.241 0.000 0.822 253 A HN 1.018 nan 8.150 nan 0.000 0.447 254 A N -0.931 122.060 122.820 0.284 0.000 1.930 254 A HA 0.064 4.382 4.320 -0.004 0.000 0.217 254 A C 2.226 179.932 177.584 0.203 0.000 1.175 254 A CA 1.666 53.829 52.037 0.210 0.000 0.627 254 A CB -0.821 18.362 19.000 0.306 0.000 0.815 254 A HN 0.407 nan 8.150 nan 0.000 0.443 255 V N -0.128 119.946 119.914 0.266 0.000 2.358 255 V HA -0.219 3.899 4.120 -0.004 0.000 0.246 255 V C 3.039 179.397 176.094 0.439 0.000 1.047 255 V CA 1.805 64.285 62.300 0.300 0.000 1.035 255 V CB -1.162 30.809 31.823 0.246 0.000 0.658 255 V HN 0.603 nan 8.190 nan 0.000 0.452 256 A N 0.125 123.186 122.820 0.401 0.000 1.902 256 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 256 A C 2.442 180.109 177.584 0.138 0.000 1.181 256 A CA 2.097 54.198 52.037 0.106 0.000 0.623 256 A CB -0.801 18.093 19.000 -0.176 0.000 0.818 256 A HN 0.566 nan 8.150 nan 0.000 0.443 257 A N -0.157 122.736 122.820 0.122 0.000 1.908 257 A HA 0.127 4.445 4.320 -0.004 0.000 0.218 257 A C 2.503 180.051 177.584 -0.061 0.000 1.181 257 A CA 2.211 54.170 52.037 -0.129 0.000 0.627 257 A CB -0.998 18.002 19.000 0.000 0.000 0.818 257 A HN 1.053 nan 8.150 nan 0.000 0.445 258 A N -1.512 121.352 122.820 0.074 0.000 1.873 258 A HA -0.084 4.234 4.320 -0.004 0.000 0.215 258 A C 2.166 179.840 177.584 0.150 0.000 1.186 258 A CA 1.663 53.755 52.037 0.091 0.000 0.616 258 A CB -0.868 18.200 19.000 0.113 0.000 0.823 258 A HN 0.706 nan 8.150 nan 0.000 0.442 259 Y N 0.254 120.605 120.300 0.085 0.000 2.114 259 Y HA -0.290 4.257 4.550 -0.004 0.000 0.284 259 Y C 2.482 178.422 175.900 0.068 0.000 1.143 259 Y CA 2.325 60.498 58.100 0.121 0.000 1.135 259 Y CB -0.730 37.847 38.460 0.194 0.000 0.980 259 Y HN 0.629 nan 8.280 nan 0.000 0.499 260 H N 0.287 119.266 119.070 -0.152 0.000 2.267 260 H HA -0.278 4.275 4.556 -0.004 0.000 0.291 260 H C 2.170 177.314 175.328 -0.306 0.000 1.094 260 H CA 2.369 58.207 56.048 -0.350 0.000 1.227 260 H CB -0.543 28.761 29.762 -0.763 0.000 1.351 260 H HN 0.504 nan 8.280 nan 0.000 0.483 261 Q N -0.345 119.227 119.800 -0.380 0.000 2.096 261 Q HA -0.218 4.120 4.340 -0.004 0.000 0.204 261 Q C 2.262 178.136 176.000 -0.209 0.000 0.982 261 Q CA 1.895 57.507 55.803 -0.318 0.000 0.850 261 Q CB -0.436 28.222 28.738 -0.133 0.000 0.901 261 Q HN 0.616 nan 8.270 nan 0.000 0.422 262 Y N 0.731 120.895 120.300 -0.227 0.000 2.200 262 Y HA -0.138 4.410 4.550 -0.004 0.000 0.290 262 Y C 1.832 177.577 175.900 -0.258 0.000 1.137 262 Y CA 1.461 59.446 58.100 -0.192 0.000 1.163 262 Y CB 0.077 38.472 38.460 -0.109 0.000 0.988 262 Y HN 0.019 nan 8.280 nan 0.000 0.518 263 V N -0.014 119.650 119.914 -0.417 0.000 3.564 263 V HA -0.042 4.076 4.120 -0.004 0.000 0.283 263 V C 0.942 176.792 176.094 -0.406 0.000 1.227 263 V CA -0.108 61.907 62.300 -0.476 0.000 1.217 263 V CB -2.157 29.361 31.823 -0.508 0.000 0.994 263 V HN 0.346 nan 8.190 nan 0.000 0.446 264 L N 2.086 123.056 121.223 -0.422 0.000 4.037 264 L HA -0.247 4.091 4.340 -0.004 0.000 0.495 264 L C 1.383 178.063 176.870 -0.317 0.000 1.050 264 L CA 1.252 55.876 54.840 -0.360 0.000 0.670 264 L CB -0.702 41.183 42.059 -0.290 0.000 1.178 264 L HN 0.780 nan 8.230 nan 0.000 0.733 265 R N -0.320 119.934 120.500 -0.411 0.000 2.592 265 R HA 0.601 4.938 4.340 -0.004 0.000 0.439 265 R C 0.506 176.727 176.300 -0.132 0.000 0.995 265 R CA 0.125 56.076 56.100 -0.249 0.000 1.141 265 R CB 0.322 30.529 30.300 -0.156 0.000 1.495 265 R HN 0.297 nan 8.270 nan 0.000 0.579 266 A N 0.000 122.723 122.820 -0.162 0.000 2.254 266 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 266 A CA 0.000 52.240 52.037 0.338 0.000 0.836 266 A CB 0.000 19.228 19.000 0.380 0.000 0.831 266 A HN 0.000 nan 8.150 nan 0.000 0.486