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 2x5a_1_O DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 I N 2.607 123.168 120.570 -0.015 0.000 2.339 3 I HA 0.413 4.583 4.170 0.000 0.000 0.290 3 I C 0.337 176.419 176.117 -0.058 0.000 0.994 3 I CA -0.765 60.518 61.300 -0.030 0.000 1.191 3 I CB 1.585 39.552 38.000 -0.055 0.000 1.343 3 I HN 0.449 nan 8.210 nan 0.000 0.458 4 K N 5.965 126.329 120.400 -0.060 0.000 2.268 4 K HA 0.335 4.655 4.320 0.000 0.000 0.276 4 K C -0.752 175.597 176.600 -0.418 0.000 1.080 4 K CA -0.434 55.732 56.287 -0.201 0.000 0.910 4 K CB 0.648 33.097 32.500 -0.085 0.000 1.163 4 K HN 0.554 nan 8.250 nan 0.000 0.465 5 N N 2.106 120.509 118.700 -0.495 0.000 2.499 5 N HA 0.243 4.983 4.740 0.000 0.000 0.281 5 N C -0.158 174.985 175.510 -0.612 0.000 1.098 5 N CA -0.229 52.511 53.050 -0.518 0.000 0.979 5 N CB 0.688 38.553 38.487 -1.036 0.000 1.121 5 N HN 0.389 nan 8.380 nan 0.000 0.466 6 F N -0.851 119.191 119.950 0.154 0.000 2.495 6 F HA 0.144 4.671 4.527 -0.000 0.000 0.272 6 F C 1.222 176.980 175.800 -0.070 0.000 0.919 6 F CA -0.196 57.846 58.000 0.069 0.000 1.178 6 F CB 0.229 39.233 39.000 0.005 0.000 1.030 6 F HN 0.267 nan 8.300 nan 0.000 0.777 7 T N 2.716 117.167 114.554 -0.173 0.000 4.099 7 T HA 0.313 4.663 4.350 0.000 0.000 0.223 7 T C -0.888 173.165 174.700 -1.078 0.000 0.968 7 T CA 0.506 62.282 62.100 -0.540 0.000 0.966 7 T CB -1.413 67.138 68.868 -0.529 0.000 1.328 7 T HN -0.099 nan 8.240 nan 0.000 0.783 8 F N -0.428 119.328 119.950 -0.322 0.000 2.685 8 F HA 0.599 5.126 4.527 0.000 0.000 0.315 8 F C -0.534 175.123 175.800 -0.238 0.000 1.126 8 F CA -1.999 55.743 58.000 -0.431 0.000 0.950 8 F CB 1.198 39.866 39.000 -0.554 0.000 1.360 8 F HN 0.023 nan 8.300 nan 0.000 0.469 9 F N 0.454 120.615 119.950 0.351 0.000 2.384 9 F HA 0.483 5.010 4.527 0.000 0.000 0.338 9 F C 0.333 176.350 175.800 0.362 0.000 1.103 9 F CA -0.732 57.444 58.000 0.294 0.000 1.157 9 F CB 1.298 40.407 39.000 0.182 0.000 1.167 9 F HN 0.146 nan 8.300 nan 0.000 0.529 10 S N 4.229 120.180 115.700 0.418 0.000 2.505 10 S HA 0.264 4.734 4.470 0.000 0.000 0.280 10 S C -1.989 172.684 174.600 0.122 0.000 1.197 10 S CA -0.997 57.306 58.200 0.171 0.000 1.138 10 S CB 1.097 64.347 63.200 0.084 0.000 1.010 10 S HN 0.372 nan 8.310 nan 0.000 0.480 11 P HA -0.023 nan 4.420 nan 0.000 0.217 11 P C 0.727 178.035 177.300 0.012 0.000 1.150 11 P CA 0.889 64.013 63.100 0.040 0.000 0.832 11 P CB 0.139 31.858 31.700 0.031 0.000 0.787 12 N N -1.200 117.497 118.700 -0.005 0.000 2.314 12 N HA 0.046 4.786 4.740 0.000 0.000 0.200 12 N C -0.055 175.448 175.510 -0.013 0.000 1.135 12 N CA 0.294 53.334 53.050 -0.016 0.000 0.835 12 N CB -0.179 38.288 38.487 -0.034 0.000 0.989 12 N HN -0.088 nan 8.380 nan 0.000 0.478 13 S N -0.839 114.865 115.700 0.005 0.000 3.521 13 S HA -0.153 4.317 4.470 0.000 0.000 0.328 13 S C 1.203 175.804 174.600 0.002 0.000 1.165 13 S CA 1.429 59.641 58.200 0.020 0.000 0.941 13 S CB -1.734 61.480 63.200 0.024 0.000 0.951 13 S HN 0.729 nan 8.310 nan 0.000 0.539 14 T N -3.917 110.615 114.554 -0.037 0.000 3.051 14 T HA 0.257 4.607 4.350 0.000 0.000 0.254 14 T C 1.102 175.721 174.700 -0.136 0.000 0.916 14 T CA 0.331 62.396 62.100 -0.059 0.000 0.894 14 T CB 0.064 68.898 68.868 -0.057 0.000 1.251 14 T HN 0.179 nan 8.240 nan 0.000 0.517 15 E N 1.833 121.881 120.200 -0.253 0.000 2.035 15 E HA -0.010 4.340 4.350 0.000 0.000 0.204 15 E C -0.383 175.745 176.600 -0.786 0.000 1.025 15 E CA 1.572 57.596 56.400 -0.626 0.000 0.835 15 E CB -0.264 28.922 29.700 -0.855 0.000 0.764 15 E HN 0.633 nan 8.360 nan 0.000 0.457 16 F N 0.603 120.564 119.950 0.018 0.000 2.449 16 F HA 0.344 4.871 4.527 0.000 0.000 0.344 16 F C -2.275 173.565 175.800 0.067 0.000 1.180 16 F CA -2.742 55.256 58.000 -0.004 0.000 1.209 16 F CB 0.742 39.744 39.000 0.003 0.000 1.440 16 F HN -0.160 nan 8.300 nan 0.000 0.526 17 P HA 0.244 nan 4.420 nan 0.000 0.286 17 P C -0.689 176.823 177.300 0.354 0.000 1.269 17 P CA -0.419 62.809 63.100 0.212 0.000 0.787 17 P CB 2.275 34.057 31.700 0.136 0.000 0.920 18 V N 3.544 123.638 119.914 0.299 0.000 2.357 18 V HA 0.706 4.826 4.120 0.000 0.000 0.284 18 V C 0.326 176.466 176.094 0.076 0.000 1.018 18 V CA -0.195 62.257 62.300 0.254 0.000 0.841 18 V CB 0.841 32.778 31.823 0.191 0.000 0.991 18 V HN 0.733 nan 8.190 nan 0.000 0.437 19 G N 3.904 112.709 108.800 0.008 0.000 2.535 19 G HA2 0.385 4.345 3.960 0.000 0.000 0.303 19 G HA3 0.385 4.345 3.960 0.000 0.000 0.303 19 G C 1.078 175.949 174.900 -0.049 0.000 1.237 19 G CA 0.188 45.286 45.100 -0.004 0.000 0.986 19 G HN 1.182 nan 8.290 nan 0.000 0.494 20 S N 0.200 115.898 115.700 -0.004 0.000 2.370 20 S HA -0.220 4.250 4.470 0.000 0.000 0.226 20 S C 1.983 176.580 174.600 -0.005 0.000 1.033 20 S CA 1.784 59.995 58.200 0.019 0.000 1.011 20 S CB -0.507 62.722 63.200 0.048 0.000 0.852 20 S HN 0.755 nan 8.310 nan 0.000 0.457 21 N N 2.800 121.486 118.700 -0.024 0.000 2.216 21 N HA -0.124 4.616 4.740 0.000 0.000 0.183 21 N C 1.196 176.634 175.510 -0.121 0.000 1.017 21 N CA 1.570 54.603 53.050 -0.029 0.000 0.861 21 N CB -1.127 37.356 38.487 -0.006 0.000 0.986 21 N HN 0.660 nan 8.380 nan 0.000 0.428 22 N N 0.608 119.162 118.700 -0.244 0.000 2.188 22 N HA -0.090 4.650 4.740 0.000 0.000 0.184 22 N C 0.850 176.092 175.510 -0.446 0.000 1.018 22 N CA 1.213 53.964 53.050 -0.499 0.000 0.858 22 N CB -0.037 37.872 38.487 -0.963 0.000 0.989 22 N HN 0.179 nan 8.380 nan 0.000 0.426 23 D N -0.173 120.015 120.400 -0.353 0.000 2.194 23 D HA 0.021 4.661 4.640 0.000 0.000 0.204 23 D C 2.109 178.119 176.300 -0.483 0.000 0.964 23 D CA 0.602 54.311 54.000 -0.484 0.000 0.846 23 D CB -0.511 40.080 40.800 -0.349 0.000 0.962 23 D HN 0.279 nan 8.370 nan 0.000 0.490 24 G N 0.833 109.546 108.800 -0.145 0.000 2.440 24 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 24 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 24 G C 1.633 176.514 174.900 -0.033 0.000 1.154 24 G CA 0.688 45.804 45.100 0.027 0.000 0.767 24 G HN 0.254 nan 8.290 nan 0.000 0.552 25 K N -0.412 119.932 120.400 -0.094 0.000 2.097 25 K HA 0.030 4.350 4.320 0.000 0.000 0.205 25 K C 2.406 178.934 176.600 -0.121 0.000 1.050 25 K CA 0.945 57.182 56.287 -0.085 0.000 0.938 25 K CB -0.256 32.202 32.500 -0.070 0.000 0.718 25 K HN 0.310 nan 8.250 nan 0.000 0.442 26 L N 0.318 121.408 121.223 -0.222 0.000 2.017 26 L HA -0.208 4.132 4.340 0.000 0.000 0.208 26 L C 1.977 178.743 176.870 -0.173 0.000 1.073 26 L CA 1.777 56.465 54.840 -0.254 0.000 0.745 26 L CB -0.602 41.212 42.059 -0.409 0.000 0.894 26 L HN 0.088 nan 8.230 nan 0.000 0.432 27 Y N -0.540 119.718 120.300 -0.069 0.000 2.224 27 Y HA -0.187 4.363 4.550 0.000 0.000 0.289 27 Y C 2.572 178.430 175.900 -0.070 0.000 1.146 27 Y CA 1.589 59.651 58.100 -0.064 0.000 1.182 27 Y CB -0.863 37.565 38.460 -0.053 0.000 0.983 27 Y HN 0.207 nan 8.280 nan 0.000 0.524 28 M N -1.176 118.453 119.600 0.050 0.000 2.159 28 M HA -0.261 4.219 4.480 0.000 0.000 0.263 28 M C 2.055 178.333 176.300 -0.036 0.000 1.063 28 M CA 1.782 57.059 55.300 -0.037 0.000 1.110 28 M CB -0.362 32.161 32.600 -0.130 0.000 1.374 28 M HN 0.285 nan 8.290 nan 0.000 0.411 29 M N -0.420 119.161 119.600 -0.032 0.000 2.254 29 M HA -0.126 4.354 4.480 0.000 0.000 0.265 29 M C 1.952 178.244 176.300 -0.014 0.000 1.066 29 M CA 1.251 56.535 55.300 -0.027 0.000 1.123 29 M CB -0.244 32.336 32.600 -0.033 0.000 1.388 29 M HN 0.233 nan 8.290 nan 0.000 0.425 30 L N -1.074 120.151 121.223 0.002 0.000 2.027 30 L HA -0.173 4.167 4.340 0.000 0.000 0.206 30 L C 2.613 179.487 176.870 0.006 0.000 1.074 30 L CA 1.430 56.278 54.840 0.012 0.000 0.745 30 L CB -0.805 41.281 42.059 0.046 0.000 0.898 30 L HN 0.273 nan 8.230 nan 0.000 0.433 31 T N -1.196 113.362 114.554 0.006 0.000 3.054 31 T HA 0.129 4.479 4.350 0.000 0.000 0.259 31 T C 1.061 175.752 174.700 -0.016 0.000 1.092 31 T CA 0.754 62.849 62.100 -0.008 0.000 1.121 31 T CB -0.144 68.716 68.868 -0.013 0.000 0.912 31 T HN 0.589 nan 8.240 nan 0.000 0.489 32 G N 2.498 111.286 108.800 -0.019 0.000 2.370 32 G HA2 -0.183 3.777 3.960 0.000 0.000 0.268 32 G HA3 -0.183 3.777 3.960 0.000 0.000 0.268 32 G C -0.159 174.724 174.900 -0.030 0.000 1.122 32 G CA 0.361 45.447 45.100 -0.023 0.000 0.963 32 G HN 0.795 nan 8.290 nan 0.000 0.500 33 M N -1.032 118.540 119.600 -0.047 0.000 2.662 33 M HA 0.877 5.357 4.480 0.000 0.000 0.310 33 M C -0.184 176.055 176.300 -0.103 0.000 1.204 33 M CA -0.914 54.350 55.300 -0.061 0.000 0.891 33 M CB 1.850 34.413 32.600 -0.063 0.000 1.732 33 M HN 0.132 nan 8.290 nan 0.000 0.467 34 D N 0.223 120.570 120.400 -0.089 0.000 2.627 34 D HA 0.263 4.903 4.640 0.000 0.000 0.259 34 D C -0.102 176.104 176.300 -0.156 0.000 1.164 34 D CA -0.377 53.555 54.000 -0.112 0.000 1.087 34 D CB 0.155 40.962 40.800 0.012 0.000 1.217 34 D HN 0.693 nan 8.370 nan 0.000 0.630 35 Y N -1.049 119.273 120.300 0.037 0.000 2.529 35 Y HA 0.218 4.768 4.550 0.000 0.000 0.290 35 Y C 1.953 177.885 175.900 0.053 0.000 1.177 35 Y CA 0.154 58.281 58.100 0.045 0.000 1.305 35 Y CB 0.124 38.608 38.460 0.040 0.000 1.047 35 Y HN 0.083 nan 8.280 nan 0.000 0.522 36 R N -1.361 119.231 120.500 0.154 0.000 2.265 36 R HA 0.114 4.454 4.340 0.000 0.000 0.194 36 R C 0.756 177.110 176.300 0.089 0.000 0.931 36 R CA 0.454 56.624 56.100 0.117 0.000 1.032 36 R CB 0.385 30.741 30.300 0.094 0.000 0.980 36 R HN 0.011 nan 8.270 nan 0.000 0.497 37 T N 0.726 115.316 114.554 0.060 0.000 2.940 37 T HA 0.569 4.919 4.350 0.000 0.000 0.288 37 T C -0.810 173.906 174.700 0.027 0.000 1.045 37 T CA -0.798 61.326 62.100 0.040 0.000 1.018 37 T CB 1.159 70.039 68.868 0.019 0.000 1.151 37 T HN 0.077 nan 8.240 nan 0.000 0.529 38 I N -0.147 120.432 120.570 0.014 0.000 3.264 38 I HA 0.721 4.891 4.170 0.000 0.000 0.315 38 I C -1.354 174.732 176.117 -0.053 0.000 1.154 38 I CA -1.403 59.884 61.300 -0.021 0.000 0.962 38 I CB 1.935 39.922 38.000 -0.021 0.000 1.265 38 I HN 0.509 nan 8.210 nan 0.000 0.463 39 R N 2.746 123.187 120.500 -0.097 0.000 2.388 39 R HA 0.514 4.854 4.340 0.000 0.000 0.314 39 R C -0.744 175.454 176.300 -0.170 0.000 0.959 39 R CA -0.543 55.492 56.100 -0.107 0.000 0.851 39 R CB 1.558 31.806 30.300 -0.086 0.000 1.168 39 R HN 0.672 nan 8.270 nan 0.000 0.472 40 R N 2.458 122.859 120.500 -0.166 0.000 2.628 40 R HA 0.441 4.781 4.340 0.000 0.000 0.288 40 R C -1.290 174.864 176.300 -0.244 0.000 0.980 40 R CA -0.735 55.231 56.100 -0.224 0.000 0.891 40 R CB 1.831 32.027 30.300 -0.173 0.000 1.188 40 R HN 0.378 nan 8.270 nan 0.000 0.450 41 K N 2.390 122.575 120.400 -0.358 0.000 2.535 41 K HA 0.281 4.601 4.320 0.000 0.000 0.250 41 K C -1.648 174.531 176.600 -0.703 0.000 0.948 41 K CA -0.427 55.519 56.287 -0.569 0.000 0.796 41 K CB 1.467 33.470 32.500 -0.828 0.000 1.216 41 K HN 0.476 nan 8.250 nan 0.000 0.432 42 D N 4.786 124.890 120.400 -0.495 0.000 2.396 42 D HA 0.084 4.724 4.640 0.000 0.000 0.225 42 D C 0.167 176.273 176.300 -0.322 0.000 1.121 42 D CA -0.104 53.712 54.000 -0.307 0.000 0.853 42 D CB 0.500 41.245 40.800 -0.092 0.000 1.043 42 D HN 0.631 nan 8.370 nan 0.000 0.500 43 W N 1.842 123.153 121.300 0.019 0.000 2.518 43 W HA -0.091 4.569 4.660 0.000 0.000 0.273 43 W C 1.099 177.629 176.519 0.018 0.000 1.247 43 W CA -0.052 57.302 57.345 0.014 0.000 1.288 43 W CB 0.223 29.690 29.460 0.012 0.000 1.107 43 W HN 0.219 nan 8.180 nan 0.000 0.586 44 S N -1.044 114.775 115.700 0.199 0.000 2.619 44 S HA 0.490 4.960 4.470 0.000 0.000 0.280 44 S C -0.447 174.201 174.600 0.080 0.000 1.150 44 S CA -0.974 57.300 58.200 0.123 0.000 0.978 44 S CB 1.516 64.792 63.200 0.125 0.000 1.041 44 S HN -0.097 nan 8.310 nan 0.000 0.485 45 S N 4.116 119.842 115.700 0.045 0.000 2.563 45 S HA 0.227 4.697 4.470 0.000 0.000 0.294 45 S C -2.249 172.355 174.600 0.008 0.000 1.279 45 S CA -0.183 58.028 58.200 0.020 0.000 1.069 45 S CB -0.417 62.785 63.200 0.003 0.000 0.828 45 S HN 0.643 nan 8.310 nan 0.000 0.497 46 P HA 0.244 nan 4.420 nan 0.000 0.276 46 P C -0.643 176.583 177.300 -0.122 0.000 1.230 46 P CA -0.354 62.681 63.100 -0.108 0.000 0.776 46 P CB 0.350 31.866 31.700 -0.305 0.000 0.888 47 L N 3.621 124.782 121.223 -0.103 0.000 2.397 47 L HA 0.276 4.616 4.340 0.000 0.000 0.271 47 L C 0.756 177.562 176.870 -0.107 0.000 1.148 47 L CA -0.080 54.712 54.840 -0.080 0.000 0.825 47 L CB 0.245 42.277 42.059 -0.045 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.371 120.022 118.700 -0.082 0.000 2.479 48 N HA 0.291 5.031 4.740 0.000 0.000 0.261 48 N C -1.047 174.431 175.510 -0.052 0.000 0.979 48 N CA -0.364 52.639 53.050 -0.079 0.000 0.930 48 N CB 1.941 40.381 38.487 -0.078 0.000 1.172 48 N HN 0.479 nan 8.380 nan 0.000 0.499 49 T N 1.236 115.762 114.554 -0.046 0.000 2.963 49 T HA 0.567 4.917 4.350 0.000 0.000 0.343 49 T C 0.855 175.539 174.700 -0.026 0.000 1.146 49 T CA -0.130 61.952 62.100 -0.030 0.000 1.016 49 T CB 1.010 69.865 68.868 -0.022 0.000 1.046 49 T HN 0.702 nan 8.240 nan 0.000 0.496 50 A N 3.446 126.251 122.820 -0.025 0.000 5.308 50 A HA -0.213 4.107 4.320 0.000 0.000 0.321 50 A C 0.690 178.260 177.584 -0.024 0.000 1.849 50 A CA 0.933 52.957 52.037 -0.021 0.000 0.713 50 A CB -1.487 17.505 19.000 -0.014 0.000 1.360 50 A HN 0.721 nan 8.150 nan 0.000 0.384 51 L N 1.443 122.655 121.223 -0.018 0.000 2.998 51 L HA 0.304 4.644 4.340 0.000 0.000 0.234 51 L C -0.032 176.829 176.870 -0.015 0.000 1.350 51 L CA -0.091 54.739 54.840 -0.017 0.000 1.202 51 L CB -0.738 41.315 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.151 118.534 118.700 -0.024 0.000 2.331 52 N HA 0.353 5.093 4.740 0.000 0.000 0.280 52 N C -1.546 173.933 175.510 -0.053 0.000 1.155 52 N CA -0.329 52.707 53.050 -0.023 0.000 0.822 52 N CB 3.528 42.008 38.487 -0.012 0.000 1.619 52 N HN -0.205 nan 8.380 nan 0.000 0.476 53 V N 1.835 121.709 119.914 -0.068 0.000 2.409 53 V HA 0.284 4.404 4.120 0.000 0.000 0.290 53 V C -0.715 175.266 176.094 -0.189 0.000 1.017 53 V CA -0.434 61.764 62.300 -0.169 0.000 0.841 53 V CB 1.389 33.067 31.823 -0.242 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.555 125.250 119.800 -0.174 0.000 2.331 54 Q HA 0.361 4.701 4.340 0.000 0.000 0.257 54 Q C -1.599 174.320 176.000 -0.134 0.000 0.957 54 Q CA -0.633 55.122 55.803 -0.080 0.000 0.923 54 Q CB 1.013 29.739 28.738 -0.020 0.000 1.212 54 Q HN 0.806 nan 8.270 nan 0.000 0.443 55 Y N 3.237 123.575 120.300 0.064 0.000 2.613 55 Y HA 0.002 4.552 4.550 -0.000 0.000 0.354 55 Y C 1.824 177.762 175.900 0.063 0.000 1.063 55 Y CA 0.065 58.207 58.100 0.071 0.000 1.384 55 Y CB 0.663 39.182 38.460 0.099 0.000 1.199 55 Y HN 0.745 nan 8.280 nan 0.000 0.517 56 T N -1.054 113.588 114.554 0.147 0.000 2.607 56 T HA -0.232 4.118 4.350 0.000 0.000 0.267 56 T C 0.660 175.446 174.700 0.144 0.000 1.049 56 T CA 1.689 63.859 62.100 0.116 0.000 1.162 56 T CB -0.136 68.780 68.868 0.080 0.000 0.863 56 T HN 0.432 nan 8.240 nan 0.000 0.424 57 N N 0.855 119.665 118.700 0.184 0.000 2.793 57 N HA 0.278 5.018 4.740 0.000 0.000 0.251 57 N C -2.106 173.572 175.510 0.281 0.000 1.308 57 N CA -0.319 52.871 53.050 0.233 0.000 0.781 57 N CB 1.406 40.039 38.487 0.243 0.000 1.439 57 N HN 0.279 nan 8.380 nan 0.000 0.562 58 T N 1.131 115.798 114.554 0.188 0.000 2.881 58 T HA 0.442 4.792 4.350 0.000 0.000 0.291 58 T C -0.592 174.071 174.700 -0.060 0.000 0.990 58 T CA -0.440 61.680 62.100 0.034 0.000 0.976 58 T CB 1.035 69.916 68.868 0.022 0.000 0.970 58 T HN 0.224 nan 8.240 nan 0.000 0.438 59 S N 3.210 118.873 115.700 -0.060 0.000 2.480 59 S HA 0.661 5.131 4.470 0.000 0.000 0.286 59 S C -0.175 174.162 174.600 -0.439 0.000 1.180 59 S CA -0.671 57.420 58.200 -0.181 0.000 1.075 59 S CB 0.339 63.709 63.200 0.284 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.987 123.049 120.570 -0.846 0.000 2.582 60 I HA 0.454 4.624 4.170 0.000 0.000 0.292 60 I C -0.988 174.535 176.117 -0.990 0.000 1.066 60 I CA -0.602 60.127 61.300 -0.952 0.000 1.053 60 I CB 1.876 39.170 38.000 -1.176 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.495 125.781 120.570 -0.474 0.000 2.388 61 I HA 0.517 4.687 4.170 0.000 0.000 0.281 61 I C 0.041 176.078 176.117 -0.133 0.000 1.046 61 I CA -0.303 60.861 61.300 -0.227 0.000 1.187 61 I CB 1.243 39.200 38.000 -0.072 0.000 1.351 61 I HN 0.582 nan 8.210 nan 0.000 0.472 62 A N 4.293 127.101 122.820 -0.020 0.000 2.273 62 A HA 0.673 4.993 4.320 0.000 0.000 0.315 62 A C 0.957 178.626 177.584 0.142 0.000 1.256 62 A CA -0.066 52.035 52.037 0.107 0.000 0.851 62 A CB 0.743 19.893 19.000 0.250 0.000 1.172 62 A HN 1.064 nan 8.150 nan 0.000 0.508 63 G N 1.419 110.259 108.800 0.068 0.000 2.249 63 G HA2 0.140 4.100 3.960 0.000 0.000 0.273 63 G HA3 0.140 4.100 3.960 0.000 0.000 0.273 63 G C 1.528 176.432 174.900 0.006 0.000 1.036 63 G CA 1.125 46.233 45.100 0.013 0.000 0.824 63 G HN 2.770 nan 8.290 nan 0.000 0.504 64 G N -1.764 107.043 108.800 0.011 0.000 2.162 64 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 64 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 64 G C 0.423 175.434 174.900 0.184 0.000 0.976 64 G CA 0.808 45.964 45.100 0.095 0.000 0.655 64 G HN 1.076 nan 8.290 nan 0.000 0.533 65 R N -0.259 120.343 120.500 0.171 0.000 2.229 65 R HA 0.461 4.801 4.340 0.000 0.000 0.332 65 R C -0.537 175.897 176.300 0.224 0.000 0.989 65 R CA -0.969 55.263 56.100 0.220 0.000 0.842 65 R CB 0.872 31.307 30.300 0.224 0.000 1.119 65 R HN 0.305 nan 8.270 nan 0.000 0.456 66 Y N 4.597 124.924 120.300 0.046 0.000 2.304 66 Y HA 0.415 4.965 4.550 -0.000 0.000 0.328 66 Y C -0.685 175.266 175.900 0.084 0.000 1.123 66 Y CA -0.577 57.478 58.100 -0.075 0.000 1.218 66 Y CB 0.591 38.965 38.460 -0.144 0.000 1.207 66 Y HN 0.544 nan 8.280 nan 0.000 0.495 67 F N 1.869 121.386 119.950 -0.722 0.000 2.665 67 F HA 0.563 5.090 4.527 -0.000 0.000 0.308 67 F C -1.663 173.755 175.800 -0.636 0.000 1.112 67 F CA -1.255 56.423 58.000 -0.536 0.000 0.972 67 F CB 1.164 40.008 39.000 -0.259 0.000 1.295 67 F HN 0.385 nan 8.300 nan 0.000 0.440 68 E N 3.030 123.102 120.200 -0.214 0.000 2.179 68 E HA 0.571 4.921 4.350 0.000 0.000 0.275 68 E C -1.294 175.317 176.600 0.017 0.000 0.945 68 E CA -0.975 55.344 56.400 -0.135 0.000 0.792 68 E CB 2.594 32.267 29.700 -0.046 0.000 1.125 68 E HN 0.633 nan 8.360 nan 0.000 0.397 69 L N 4.520 125.756 121.223 0.021 0.000 2.264 69 L HA 0.359 4.699 4.340 0.000 0.000 0.287 69 L C -0.710 176.221 176.870 0.103 0.000 1.039 69 L CA -0.411 54.470 54.840 0.068 0.000 0.829 69 L CB 0.268 42.348 42.059 0.035 0.000 1.211 69 L HN 0.363 nan 8.230 nan 0.000 0.427 70 L N 4.523 125.800 121.223 0.091 0.000 2.313 70 L HA 0.355 4.695 4.340 0.000 0.000 0.273 70 L C -0.008 176.914 176.870 0.087 0.000 1.028 70 L CA -0.467 54.426 54.840 0.088 0.000 0.871 70 L CB 0.590 42.687 42.059 0.062 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.065 119.827 118.700 0.104 0.000 2.740 71 N HA -0.224 4.516 4.740 0.000 0.000 0.248 71 N C -0.308 175.260 175.510 0.097 0.000 1.062 71 N CA 0.557 53.662 53.050 0.090 0.000 0.704 71 N CB -0.807 37.716 38.487 0.061 0.000 0.968 71 N HN 0.571 nan 8.380 nan 0.000 0.547 72 E N 0.563 120.849 120.200 0.143 0.000 2.089 72 E HA 0.288 4.638 4.350 0.000 0.000 0.284 72 E C -0.679 176.035 176.600 0.190 0.000 1.023 72 E CA -0.343 56.149 56.400 0.152 0.000 0.819 72 E CB 0.610 30.403 29.700 0.156 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.403 118.031 114.554 0.122 0.000 2.817 73 T HA 0.409 4.759 4.350 0.000 0.000 0.293 73 T C -0.372 174.397 174.700 0.115 0.000 0.964 73 T CA -0.665 61.492 62.100 0.095 0.000 1.085 73 T CB 1.043 69.940 68.868 0.049 0.000 0.921 73 T HN 0.220 nan 8.240 nan 0.000 0.502 74 V N 2.578 122.564 119.914 0.120 0.000 2.384 74 V HA 0.618 4.738 4.120 0.000 0.000 0.287 74 V C 0.491 176.624 176.094 0.065 0.000 1.020 74 V CA -1.235 61.140 62.300 0.124 0.000 0.850 74 V CB 1.236 33.187 31.823 0.212 0.000 0.987 74 V HN 1.132 nan 8.190 nan 0.000 0.436 75 A N 6.368 129.220 122.820 0.054 0.000 2.440 75 A HA 0.683 5.003 4.320 0.000 0.000 0.251 75 A C -0.435 177.167 177.584 0.030 0.000 1.089 75 A CA 0.034 52.092 52.037 0.033 0.000 0.779 75 A CB 0.051 19.070 19.000 0.031 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.686 122.918 121.223 0.014 0.000 2.333 76 L HA 0.495 4.835 4.340 0.000 0.000 0.269 76 L C 0.456 177.330 176.870 0.008 0.000 1.010 76 L CA -0.728 54.116 54.840 0.008 0.000 0.818 76 L CB 1.792 43.844 42.059 -0.011 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.638 121.043 120.400 0.009 0.000 2.205 77 K HA 0.387 4.707 4.320 0.000 0.000 0.279 77 K C 0.055 176.656 176.600 0.002 0.000 1.027 77 K CA -0.445 55.848 56.287 0.011 0.000 0.932 77 K CB 1.248 33.760 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.898 111.699 108.800 0.002 0.000 2.343 78 G HA2 0.036 3.996 3.960 0.000 0.000 0.254 78 G HA3 0.036 3.996 3.960 0.000 0.000 0.254 78 G C -0.263 174.636 174.900 -0.002 0.000 1.277 78 G CA 0.076 45.175 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.591 119.805 120.400 -0.007 0.000 2.697 79 D HA -0.173 4.467 4.640 0.000 0.000 0.238 79 D C 0.160 176.458 176.300 -0.003 0.000 1.152 79 D CA 1.551 55.547 54.000 -0.007 0.000 0.666 79 D CB -0.916 39.882 40.800 -0.004 0.000 1.037 79 D HN 0.574 nan 8.370 nan 0.000 0.423 80 S N -0.811 114.885 115.700 -0.007 0.000 2.596 80 S HA 0.610 5.080 4.470 0.000 0.000 0.270 80 S C -0.988 173.600 174.600 -0.020 0.000 1.155 80 S CA -0.693 57.507 58.200 0.000 0.000 0.827 80 S CB 1.777 64.987 63.200 0.016 0.000 1.130 80 S HN 0.164 nan 8.310 nan 0.000 0.467 81 V N 4.791 124.694 119.914 -0.018 0.000 2.299 81 V HA 0.362 4.482 4.120 0.000 0.000 0.255 81 V C 0.228 176.254 176.094 -0.114 0.000 1.100 81 V CA -0.768 61.477 62.300 -0.093 0.000 0.938 81 V CB -0.097 31.670 31.823 -0.093 0.000 1.139 81 V HN 0.700 nan 8.190 nan 0.000 0.490 82 N N 3.284 121.905 118.700 -0.133 0.000 2.525 82 N HA 0.303 5.043 4.740 0.000 0.000 0.271 82 N C -1.028 174.342 175.510 -0.233 0.000 1.194 82 N CA -0.019 52.989 53.050 -0.069 0.000 0.964 82 N CB 1.318 39.782 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.559 121.842 120.300 -0.029 0.000 2.338 83 Y HA 0.328 4.878 4.550 0.000 0.000 0.328 83 Y C 0.171 175.956 175.900 -0.191 0.000 0.965 83 Y CA -0.914 57.114 58.100 -0.121 0.000 1.208 83 Y CB 0.969 39.417 38.460 -0.021 0.000 1.132 83 Y HN 0.239 nan 8.280 nan 0.000 0.469 84 I N 4.353 124.760 120.570 -0.272 0.000 2.379 84 I HA 0.144 4.314 4.170 0.000 0.000 0.290 84 I C -0.098 175.692 176.117 -0.546 0.000 1.063 84 I CA -0.349 60.734 61.300 -0.361 0.000 1.351 84 I CB -0.439 37.273 38.000 -0.482 0.000 1.410 84 I HN 0.616 nan 8.210 nan 0.000 0.505 85 H N 3.658 122.713 119.070 -0.025 0.000 2.529 85 H HA 0.678 5.234 4.556 0.000 0.000 0.348 85 H C -0.021 175.485 175.328 0.298 0.000 1.152 85 H CA -0.607 55.524 56.048 0.139 0.000 1.202 85 H CB 1.814 31.633 29.762 0.095 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.948 126.056 122.820 0.480 0.000 2.249 86 A HA 0.322 4.642 4.320 0.000 0.000 0.314 86 A C -0.601 177.081 177.584 0.163 0.000 1.290 86 A CA -0.895 51.321 52.037 0.298 0.000 0.893 86 A CB -0.046 19.137 19.000 0.305 0.000 1.165 86 A HN 0.728 nan 8.150 nan 0.000 0.530 87 N N 2.826 121.559 118.700 0.056 0.000 2.469 87 N HA 0.393 5.133 4.740 0.000 0.000 0.253 87 N C -1.066 174.413 175.510 -0.052 0.000 0.970 87 N CA -0.022 53.038 53.050 0.018 0.000 0.940 87 N CB 1.551 40.047 38.487 0.015 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.164 121.718 120.570 -0.026 0.000 2.330 88 I HA 0.148 4.318 4.170 0.000 0.000 0.286 88 I C -0.221 175.883 176.117 -0.021 0.000 1.025 88 I CA -0.560 60.714 61.300 -0.044 0.000 1.197 88 I CB 0.959 38.954 38.000 -0.008 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.480 126.860 120.400 -0.033 0.000 2.461 89 D HA 0.323 4.963 4.640 0.000 0.000 0.240 89 D C 0.770 177.059 176.300 -0.019 0.000 1.094 89 D CA -0.395 53.592 54.000 -0.022 0.000 0.868 89 D CB 1.284 42.070 40.800 -0.023 0.000 1.062 89 D HN 0.398 nan 8.370 nan 0.000 0.530 90 L N 2.204 123.422 121.223 -0.008 0.000 2.265 90 L HA -0.102 4.238 4.340 0.000 0.000 0.215 90 L C 2.427 179.296 176.870 -0.002 0.000 1.117 90 L CA 1.452 56.292 54.840 -0.000 0.000 0.782 90 L CB -0.647 41.418 42.059 0.009 0.000 0.914 90 L HN 0.512 nan 8.230 nan 0.000 0.441 91 T N -3.369 111.182 114.554 -0.005 0.000 2.867 91 T HA -0.155 4.195 4.350 0.000 0.000 0.268 91 T C 1.145 175.842 174.700 -0.005 0.000 1.057 91 T CA 0.514 62.612 62.100 -0.004 0.000 1.136 91 T CB -0.218 68.647 68.868 -0.006 0.000 0.874 91 T HN 0.205 nan 8.240 nan 0.000 0.466 92 Q N 3.033 122.826 119.800 -0.010 0.000 2.664 92 Q HA 0.182 4.522 4.340 0.000 0.000 0.223 92 Q C 1.476 177.469 176.000 -0.010 0.000 1.298 92 Q CA 0.378 56.174 55.803 -0.012 0.000 0.965 92 Q CB 0.230 28.956 28.738 -0.020 0.000 1.510 92 Q HN 0.769 nan 8.270 nan 0.000 0.567 93 T N -1.991 112.561 114.554 -0.004 0.000 2.833 93 T HA -0.163 4.187 4.350 0.000 0.000 0.269 93 T C 1.663 176.363 174.700 -0.000 0.000 1.054 93 T CA 1.187 63.287 62.100 0.001 0.000 1.135 93 T CB 0.134 69.005 68.868 0.005 0.000 0.869 93 T HN 0.423 nan 8.240 nan 0.000 0.466 94 A N 2.258 125.076 122.820 -0.003 0.000 1.874 94 A HA 0.166 4.486 4.320 0.000 0.000 0.214 94 A C 1.409 178.987 177.584 -0.011 0.000 1.189 94 A CA 0.514 52.549 52.037 -0.004 0.000 0.615 94 A CB -0.031 18.967 19.000 -0.002 0.000 0.830 94 A HN 0.564 nan 8.150 nan 0.000 0.443 95 N N -0.109 118.578 118.700 -0.020 0.000 2.762 95 N HA 0.197 4.937 4.740 0.000 0.000 0.252 95 N C -2.441 173.037 175.510 -0.053 0.000 1.269 95 N CA -0.966 52.062 53.050 -0.037 0.000 0.799 95 N CB 1.681 40.149 38.487 -0.032 0.000 1.173 95 N HN 0.226 nan 8.380 nan 0.000 0.516 96 P HA -0.034 nan 4.420 nan 0.000 0.217 96 P C 0.559 177.783 177.300 -0.128 0.000 1.151 96 P CA 0.718 63.774 63.100 -0.073 0.000 0.828 96 P CB 0.623 32.291 31.700 -0.052 0.000 0.788 97 V N 1.606 121.392 119.914 -0.213 0.000 2.432 97 V HA 0.346 4.466 4.120 0.000 0.000 0.275 97 V C 0.529 176.479 176.094 -0.240 0.000 1.043 97 V CA -0.216 61.870 62.300 -0.357 0.000 0.925 97 V CB 0.944 32.281 31.823 -0.810 0.000 0.985 97 V HN 0.245 nan 8.190 nan 0.000 0.466 98 S N 5.359 120.955 115.700 -0.174 0.000 2.549 98 S HA 0.834 5.304 4.470 0.000 0.000 0.280 98 S C -1.096 173.488 174.600 -0.026 0.000 1.109 98 S CA -0.899 57.253 58.200 -0.079 0.000 0.905 98 S CB 1.727 64.902 63.200 -0.041 0.000 1.081 98 S HN 0.425 nan 8.310 nan 0.000 0.477 99 L N 2.168 123.410 121.223 0.031 0.000 2.334 99 L HA 0.838 5.178 4.340 0.000 0.000 0.272 99 L C -0.174 176.762 176.870 0.110 0.000 1.020 99 L CA -0.576 54.331 54.840 0.111 0.000 0.812 99 L CB 2.139 44.292 42.059 0.158 0.000 1.264 99 L HN 1.029 nan 8.230 nan 0.000 0.439 100 S N 0.692 116.479 115.700 0.146 0.000 2.543 100 S HA 0.764 5.234 4.470 0.000 0.000 0.271 100 S C -0.912 173.783 174.600 0.158 0.000 1.148 100 S CA -0.817 57.458 58.200 0.125 0.000 0.914 100 S CB 1.862 65.118 63.200 0.093 0.000 1.096 100 S HN 0.721 nan 8.310 nan 0.000 0.471 101 A N 2.442 125.335 122.820 0.122 0.000 2.260 101 A HA 0.689 5.009 4.320 0.000 0.000 0.312 101 A C -0.014 177.654 177.584 0.140 0.000 1.321 101 A CA -0.526 51.583 52.037 0.120 0.000 0.928 101 A CB 0.058 19.100 19.000 0.071 0.000 1.158 101 A HN 0.835 nan 8.150 nan 0.000 0.542 102 E N 0.888 121.225 120.200 0.227 0.000 2.235 102 E HA 0.379 4.729 4.350 0.000 0.000 0.265 102 E C 1.113 177.852 176.600 0.231 0.000 0.940 102 E CA -0.069 56.442 56.400 0.185 0.000 0.819 102 E CB 1.378 31.148 29.700 0.117 0.000 1.206 102 E HN 0.720 nan 8.360 nan 0.000 0.409 103 T N -1.076 113.564 114.554 0.143 0.000 2.708 103 T HA -0.039 4.311 4.350 0.000 0.000 0.266 103 T C 0.811 175.623 174.700 0.186 0.000 1.037 103 T CA 0.796 62.985 62.100 0.148 0.000 1.146 103 T CB 0.034 68.943 68.868 0.068 0.000 0.865 103 T HN 0.410 nan 8.240 nan 0.000 0.435 104 A N 0.790 123.604 122.820 -0.009 0.000 2.435 104 A HA 0.626 4.946 4.320 0.000 0.000 0.296 104 A C -0.454 176.795 177.584 -0.558 0.000 1.147 104 A CA -0.893 50.929 52.037 -0.359 0.000 0.775 104 A CB 0.900 19.779 19.000 -0.201 0.000 1.340 104 A HN 0.235 nan 8.150 nan 0.000 0.427 105 N N 1.732 119.908 118.700 -0.872 0.000 2.400 105 N HA 0.018 4.758 4.740 0.000 0.000 0.267 105 N C -0.837 174.628 175.510 -0.075 0.000 1.208 105 N CA 0.121 52.946 53.050 -0.375 0.000 0.951 105 N CB -0.057 38.224 38.487 -0.344 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.870 120.578 118.700 0.013 0.000 2.671 106 N HA 0.040 4.780 4.740 0.000 0.000 0.303 106 N C -0.723 174.747 175.510 -0.068 0.000 1.351 106 N CA -0.108 52.854 53.050 -0.148 0.000 0.991 106 N CB 0.357 38.657 38.487 -0.311 0.000 1.307 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.577 117.334 115.700 0.096 0.000 2.443 107 S HA 0.021 4.491 4.470 0.000 0.000 0.284 107 S C 1.469 176.103 174.600 0.057 0.000 1.206 107 S CA -0.593 57.681 58.200 0.124 0.000 1.074 107 S CB 0.386 63.671 63.200 0.142 0.000 0.963 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.994 121.719 118.700 0.043 0.000 2.336 108 N HA 0.085 4.825 4.740 0.000 0.000 0.177 108 N C 1.122 176.650 175.510 0.029 0.000 1.018 108 N CA 0.740 53.800 53.050 0.017 0.000 0.878 108 N CB -0.646 37.836 38.487 -0.009 0.000 0.997 108 N HN 0.728 nan 8.380 nan 0.000 0.433 109 G N -0.254 108.586 108.800 0.066 0.000 2.246 109 G HA2 -0.237 3.723 3.960 0.000 0.000 0.273 109 G HA3 -0.237 3.723 3.960 0.000 0.000 0.273 109 G C -0.379 174.507 174.900 -0.025 0.000 1.055 109 G CA 0.283 45.442 45.100 0.098 0.000 0.851 109 G HN 0.357 nan 8.290 nan 0.000 0.500 110 V N 0.906 120.765 119.914 -0.092 0.000 2.521 110 V HA 0.158 4.278 4.120 0.000 0.000 0.286 110 V C 0.878 176.647 176.094 -0.541 0.000 1.034 110 V CA -0.175 61.998 62.300 -0.211 0.000 1.045 110 V CB 1.480 33.233 31.823 -0.117 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.844 124.851 120.400 -0.656 0.000 2.367 111 D HA 0.093 4.733 4.640 0.000 0.000 0.255 111 D C 1.052 177.080 176.300 -0.453 0.000 1.300 111 D CA -0.075 53.340 54.000 -0.976 0.000 0.959 111 D CB 0.710 41.217 40.800 -0.489 0.000 1.064 111 D HN 0.589 nan 8.370 nan 0.000 0.509 112 I N 0.972 121.338 120.570 -0.340 0.000 2.703 112 I HA -0.010 4.160 4.170 0.000 0.000 0.259 112 I C 1.451 177.582 176.117 0.022 0.000 1.151 112 I CA 0.024 61.285 61.300 -0.066 0.000 1.470 112 I CB -0.088 37.923 38.000 0.018 0.000 1.112 112 I HN 0.036 nan 8.210 nan 0.000 0.437 113 N N 1.881 120.648 118.700 0.111 0.000 2.331 113 N HA -0.080 4.660 4.740 0.000 0.000 0.180 113 N C 1.202 176.747 175.510 0.059 0.000 1.019 113 N CA 1.125 54.242 53.050 0.112 0.000 0.881 113 N CB -0.251 38.341 38.487 0.174 0.000 0.972 113 N HN 0.595 nan 8.380 nan 0.000 0.435 114 N N -0.189 118.534 118.700 0.039 0.000 2.591 114 N HA 0.053 4.793 4.740 0.000 0.000 0.200 114 N C 1.096 176.606 175.510 -0.001 0.000 1.040 114 N CA 0.429 53.492 53.050 0.022 0.000 0.911 114 N CB 0.441 38.945 38.487 0.029 0.000 1.259 114 N HN 0.059 nan 8.380 nan 0.000 0.438 115 G N 0.477 109.257 108.800 -0.033 0.000 2.820 115 G HA2 0.455 4.415 3.960 0.000 0.000 0.291 115 G HA3 0.455 4.415 3.960 0.000 0.000 0.291 115 G C -0.277 174.598 174.900 -0.042 0.000 1.323 115 G CA -0.261 44.816 45.100 -0.037 0.000 1.055 115 G HN 0.206 nan 8.290 nan 0.000 0.520 116 S N -1.810 113.868 115.700 -0.036 0.000 2.669 116 S HA 0.844 5.314 4.470 0.000 0.000 0.270 116 S C 0.439 175.012 174.600 -0.045 0.000 1.225 116 S CA 0.319 58.500 58.200 -0.032 0.000 0.991 116 S CB 1.232 64.419 63.200 -0.021 0.000 0.987 116 S HN 2.467 nan 8.310 nan 0.000 0.552 117 G N -1.064 107.714 108.800 -0.037 0.000 2.371 117 G HA2 0.225 4.185 3.960 0.000 0.000 0.663 117 G HA3 0.225 4.185 3.960 0.000 0.000 0.663 117 G C -1.460 173.420 174.900 -0.033 0.000 1.311 117 G CA -0.491 44.585 45.100 -0.040 0.000 0.985 117 G HN 1.420 nan 8.290 nan 0.000 0.566 118 V N 0.514 120.410 119.914 -0.030 0.000 2.370 118 V HA 0.622 4.742 4.120 0.000 0.000 0.283 118 V C 0.253 176.340 176.094 -0.012 0.000 1.023 118 V CA -0.695 61.594 62.300 -0.019 0.000 0.857 118 V CB 1.331 33.143 31.823 -0.019 0.000 0.985 118 V HN 0.980 nan 8.190 nan 0.000 0.443 119 L N 6.289 127.519 121.223 0.011 0.000 2.260 119 L HA 0.478 4.818 4.340 0.000 0.000 0.289 119 L C -0.042 176.871 176.870 0.072 0.000 1.057 119 L CA 0.287 55.154 54.840 0.046 0.000 0.811 119 L CB 0.407 42.526 42.059 0.099 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.596 125.041 120.400 0.076 0.000 2.274 120 K HA 0.711 5.031 4.320 0.000 0.000 0.262 120 K C -1.590 175.128 176.600 0.196 0.000 0.961 120 K CA -0.732 55.620 56.287 0.108 0.000 0.833 120 K CB 2.490 34.992 32.500 0.003 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.592 123.690 119.914 0.308 0.000 2.697 121 V HA 0.173 4.293 4.120 0.000 0.000 0.300 121 V C -1.101 175.182 176.094 0.314 0.000 1.115 121 V CA -0.830 61.652 62.300 0.305 0.000 0.912 121 V CB 1.453 33.409 31.823 0.222 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.949 126.330 119.300 0.135 0.000 2.593 122 C HA 0.571 5.031 4.460 0.000 0.000 0.409 122 C C 1.176 176.189 174.990 0.038 0.000 1.304 122 C CA 0.382 59.271 59.018 -0.215 0.000 2.007 122 C CB -0.373 27.161 27.740 -0.343 0.000 2.614 122 C HN 0.981 nan 8.230 nan 0.000 0.585 123 F N 1.244 121.139 119.950 -0.092 0.000 2.784 123 F HA 0.499 5.026 4.527 0.000 0.000 0.316 123 F C -0.041 175.734 175.800 -0.041 0.000 1.026 123 F CA -0.353 57.614 58.000 -0.056 0.000 1.188 123 F CB -0.019 38.941 39.000 -0.066 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.913 120.996 120.400 -0.529 0.000 2.964 124 D HA 0.515 5.155 4.640 0.000 0.000 0.234 124 D C -1.224 174.885 176.300 -0.317 0.000 1.223 124 D CA -0.231 53.582 54.000 -0.312 0.000 0.889 124 D CB 2.455 43.122 40.800 -0.223 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.490 122.917 120.570 -0.239 0.000 2.330 125 I HA 0.401 4.571 4.170 0.000 0.000 0.289 125 I C -0.492 175.467 176.117 -0.265 0.000 1.001 125 I CA -0.966 60.124 61.300 -0.350 0.000 1.193 125 I CB 1.710 39.472 38.000 -0.395 0.000 1.345 125 I HN 0.016 nan 8.210 nan 0.000 0.461 126 V N 5.042 124.798 119.914 -0.263 0.000 2.334 126 V HA 0.302 4.422 4.120 0.000 0.000 0.281 126 V C 0.186 176.179 176.094 -0.167 0.000 1.016 126 V CA -0.449 61.748 62.300 -0.173 0.000 0.832 126 V CB 1.395 33.142 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.216 118.689 114.554 -0.136 0.000 2.743 127 T HA 0.516 4.866 4.350 0.000 0.000 0.293 127 T C 0.375 175.031 174.700 -0.074 0.000 0.945 127 T CA -0.306 61.730 62.100 -0.106 0.000 1.030 127 T CB 0.844 69.656 68.868 -0.093 0.000 0.912 127 T HN 0.881 nan 8.240 nan 0.000 0.483 128 T N -0.017 114.502 114.554 -0.058 0.000 2.930 128 T HA 0.794 5.144 4.350 0.000 0.000 0.290 128 T C 0.258 174.940 174.700 -0.030 0.000 1.052 128 T CA -0.911 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.741 70.587 68.868 -0.038 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.031 115.716 115.700 -0.025 0.000 2.753 129 S HA 0.689 5.159 4.470 0.000 0.000 0.302 129 S C 1.644 176.235 174.600 -0.014 0.000 1.104 129 S CA -0.325 57.864 58.200 -0.018 0.000 0.968 129 S CB 0.564 63.754 63.200 -0.018 0.000 1.278 129 S HN 1.098 nan 8.310 nan 0.000 0.549 130 G N 0.239 109.033 108.800 -0.011 0.000 2.422 130 G HA2 -0.032 3.928 3.960 0.000 0.000 0.218 130 G HA3 -0.032 3.928 3.960 0.000 0.000 0.218 130 G C 1.341 176.235 174.900 -0.009 0.000 1.140 130 G CA 1.395 46.490 45.100 -0.008 0.000 0.775 130 G HN 0.910 nan 8.290 nan 0.000 0.545 131 T N -2.105 112.442 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.823 4.350 0.000 0.000 0.246 131 T C 1.253 175.944 174.700 -0.015 0.000 1.036 131 T CA 1.063 63.156 62.100 -0.012 0.000 1.160 131 T CB 0.086 68.947 68.868 -0.011 0.000 0.869 131 T HN 0.492 nan 8.240 nan 0.000 0.419 132 G N 0.447 109.236 108.800 -0.019 0.000 2.911 132 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 132 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 132 G C -1.360 173.521 174.900 -0.031 0.000 1.283 132 G CA -0.584 44.502 45.100 -0.024 0.000 0.805 132 G HN 0.348 nan 8.290 nan 0.000 0.548 133 V N 1.364 121.255 119.914 -0.038 0.000 2.521 133 V HA 0.253 4.373 4.120 0.000 0.000 0.286 133 V C 1.691 177.759 176.094 -0.043 0.000 1.034 133 V CA 0.914 63.185 62.300 -0.048 0.000 1.045 133 V CB 0.628 32.414 31.823 -0.060 0.000 0.974 133 V HN 1.027 nan 8.190 nan 0.000 0.480 134 T N 0.615 115.143 114.554 -0.044 0.000 3.004 134 T HA 0.154 4.504 4.350 0.000 0.000 0.243 134 T C 0.652 175.327 174.700 -0.043 0.000 1.020 134 T CA 0.565 62.642 62.100 -0.039 0.000 1.145 134 T CB 0.250 69.097 68.868 -0.035 0.000 0.876 134 T HN 0.819 nan 8.240 nan 0.000 0.449 135 S N -0.423 115.246 115.700 -0.053 0.000 2.550 135 S HA 0.609 5.079 4.470 0.000 0.000 0.270 135 S C -1.097 173.460 174.600 -0.071 0.000 1.145 135 S CA -0.749 57.417 58.200 -0.055 0.000 0.852 135 S CB 1.944 65.115 63.200 -0.049 0.000 1.119 135 S HN 0.327 nan 8.310 nan 0.000 0.465 136 T N 0.918 115.432 114.554 -0.067 0.000 2.881 136 T HA 0.623 4.973 4.350 0.000 0.000 0.290 136 T C -1.533 173.129 174.700 -0.064 0.000 1.000 136 T CA -0.539 61.515 62.100 -0.075 0.000 0.978 136 T CB 1.151 69.976 68.868 -0.072 0.000 0.997 136 T HN 0.796 nan 8.240 nan 0.000 0.443 137 K N 5.531 125.884 120.400 -0.078 0.000 2.507 137 K HA 0.583 4.903 4.320 0.000 0.000 0.252 137 K C -2.822 173.746 176.600 -0.054 0.000 0.943 137 K CA -2.233 54.018 56.287 -0.060 0.000 0.808 137 K CB 1.827 34.288 32.500 -0.065 0.000 1.142 137 K HN 0.333 nan 8.250 nan 0.000 0.426 138 P HA 0.195 nan 4.420 nan 0.000 0.286 138 P C -0.199 177.103 177.300 0.003 0.000 1.261 138 P CA -0.625 62.474 63.100 -0.001 0.000 0.821 138 P CB 0.710 32.423 31.700 0.023 0.000 1.013 139 I N 2.633 123.213 120.570 0.018 0.000 2.618 139 I HA -0.014 4.156 4.170 0.000 0.000 0.284 139 I C 1.000 177.135 176.117 0.030 0.000 1.146 139 I CA -0.187 61.132 61.300 0.031 0.000 1.425 139 I CB 0.617 38.645 38.000 0.047 0.000 1.383 139 I HN 0.197 nan 8.210 nan 0.000 0.562 140 V N 5.115 125.042 119.914 0.022 0.000 2.599 140 V HA 0.036 4.156 4.120 0.000 0.000 0.300 140 V C 0.338 176.440 176.094 0.013 0.000 1.034 140 V CA -0.612 61.696 62.300 0.013 0.000 1.115 140 V CB -0.149 31.680 31.823 0.010 0.000 0.934 140 V HN 0.742 nan 8.190 nan 0.000 0.485 141 Q N 3.279 123.079 119.800 -0.000 0.000 2.423 141 Q HA 0.308 4.648 4.340 0.000 0.000 0.235 141 Q C 0.062 176.057 176.000 -0.008 0.000 1.100 141 Q CA -0.159 55.639 55.803 -0.008 0.000 0.908 141 Q CB 0.680 29.403 28.738 -0.025 0.000 1.312 141 Q HN 0.907 nan 8.270 nan 0.000 0.497 142 T N 1.475 116.028 114.554 -0.002 0.000 2.814 142 T HA 0.164 4.514 4.350 0.000 0.000 0.297 142 T C 0.248 174.942 174.700 -0.009 0.000 0.956 142 T CA -0.208 61.891 62.100 -0.002 0.000 1.123 142 T CB 0.609 69.481 68.868 0.006 0.000 0.902 142 T HN 0.292 nan 8.240 nan 0.000 0.528 143 S N 3.002 118.696 115.700 -0.010 0.000 2.406 143 S HA 0.250 4.720 4.470 0.000 0.000 0.224 143 S C 0.291 174.885 174.600 -0.010 0.000 1.426 143 S CA -0.816 57.376 58.200 -0.013 0.000 1.179 143 S CB 0.426 63.617 63.200 -0.015 0.000 1.042 143 S HN 0.718 nan 8.310 nan 0.000 0.479 144 T N 4.286 118.834 114.554 -0.009 0.000 2.769 144 T HA 0.384 4.734 4.350 0.000 0.000 0.293 144 T C -0.035 174.660 174.700 -0.007 0.000 0.931 144 T CA 0.118 62.214 62.100 -0.006 0.000 1.139 144 T CB -0.153 68.713 68.868 -0.003 0.000 0.881 144 T HN 0.349 nan 8.240 nan 0.000 0.532 145 L N 2.317 123.536 121.223 -0.006 0.000 2.350 145 L HA 0.465 4.805 4.340 0.000 0.000 0.260 145 L C 1.104 177.971 176.870 -0.005 0.000 1.015 145 L CA -0.925 53.911 54.840 -0.007 0.000 0.821 145 L CB 2.023 44.077 42.059 -0.009 0.000 1.370 145 L HN 0.410 nan 8.230 nan 0.000 0.416 146 D N -0.297 120.100 120.400 -0.005 0.000 2.214 146 D HA 0.021 4.661 4.640 0.000 0.000 0.217 146 D C 0.118 176.414 176.300 -0.006 0.000 0.973 146 D CA 0.957 54.954 54.000 -0.004 0.000 0.880 146 D CB 0.794 41.592 40.800 -0.003 0.000 1.031 146 D HN 0.315 nan 8.370 nan 0.000 0.468 147 S N -0.775 114.921 115.700 -0.007 0.000 2.546 147 S HA 0.572 5.042 4.470 0.000 0.000 0.272 147 S C -1.251 173.343 174.600 -0.010 0.000 1.140 147 S CA -0.710 57.484 58.200 -0.009 0.000 0.920 147 S CB 0.737 63.932 63.200 -0.009 0.000 1.083 147 S HN 0.077 nan 8.310 nan 0.000 0.476 148 I N 3.058 123.621 120.570 -0.011 0.000 2.406 148 I HA 0.417 4.587 4.170 0.000 0.000 0.290 148 I C -0.046 176.063 176.117 -0.013 0.000 0.999 148 I CA -0.540 60.752 61.300 -0.012 0.000 1.124 148 I CB 2.080 40.072 38.000 -0.012 0.000 1.289 148 I HN 0.539 nan 8.210 nan 0.000 0.441 149 S N 6.191 121.884 115.700 -0.013 0.000 2.474 149 S HA 0.552 5.022 4.470 0.000 0.000 0.320 149 S C -0.844 173.748 174.600 -0.013 0.000 1.067 149 S CA -0.457 57.734 58.200 -0.013 0.000 1.127 149 S CB 0.677 63.870 63.200 -0.012 0.000 0.971 149 S HN 0.427 nan 8.310 nan 0.000 0.472 150 V N 5.531 125.437 119.914 -0.014 0.000 2.864 150 V HA 0.547 4.667 4.120 0.000 0.000 0.314 150 V C 0.236 176.321 176.094 -0.014 0.000 1.073 150 V CA -0.685 61.606 62.300 -0.014 0.000 0.956 150 V CB 2.155 33.970 31.823 -0.014 0.000 1.023 150 V HN 0.934 nan 8.190 nan 0.000 0.435 151 N N 2.082 120.774 118.700 -0.013 0.000 2.240 151 N HA 0.124 4.864 4.740 0.000 0.000 0.187 151 N C -0.263 175.239 175.510 -0.014 0.000 1.042 151 N CA 0.836 53.878 53.050 -0.013 0.000 0.861 151 N CB 0.273 38.753 38.487 -0.011 0.000 1.026 151 N HN 0.713 nan 8.380 nan 0.000 0.441 152 D N -0.025 120.368 120.400 -0.012 0.000 2.601 152 D HA 0.377 5.017 4.640 0.000 0.000 0.230 152 D C -0.679 175.615 176.300 -0.012 0.000 1.106 152 D CA -0.256 53.737 54.000 -0.012 0.000 0.873 152 D CB 3.018 43.811 40.800 -0.010 0.000 1.515 152 D HN -0.057 nan 8.370 nan 0.000 0.468 153 M N 0.531 120.124 119.600 -0.012 0.000 2.484 153 M HA 0.309 4.789 4.480 0.000 0.000 0.289 153 M C -1.645 174.649 176.300 -0.010 0.000 1.206 153 M CA -0.336 54.957 55.300 -0.011 0.000 0.892 153 M CB 2.625 35.218 32.600 -0.012 0.000 1.712 153 M HN 0.179 nan 8.290 nan 0.000 0.462 154 T N 2.663 117.212 114.554 -0.009 0.000 2.890 154 T HA 0.547 4.897 4.350 0.000 0.000 0.295 154 T C -1.107 173.588 174.700 -0.009 0.000 0.993 154 T CA -0.526 61.569 62.100 -0.008 0.000 0.979 154 T CB 1.446 70.309 68.868 -0.008 0.000 0.967 154 T HN 0.390 nan 8.240 nan 0.000 0.441 155 V N 3.420 123.330 119.914 -0.008 0.000 2.384 155 V HA 0.349 4.469 4.120 0.000 0.000 0.287 155 V C 1.235 177.325 176.094 -0.006 0.000 1.020 155 V CA -0.473 61.823 62.300 -0.007 0.000 0.850 155 V CB 1.551 33.370 31.823 -0.007 0.000 0.987 155 V HN 1.069 nan 8.190 nan 0.000 0.436 156 S N 2.889 118.585 115.700 -0.007 0.000 2.470 156 S HA 0.128 4.598 4.470 0.000 0.000 0.222 156 S C 1.344 175.940 174.600 -0.005 0.000 1.024 156 S CA 0.512 58.708 58.200 -0.006 0.000 0.931 156 S CB 0.378 63.573 63.200 -0.008 0.000 0.791 156 S HN 0.804 nan 8.310 nan 0.000 0.513 157 G N 0.812 109.609 108.800 -0.005 0.000 2.543 157 G HA2 0.619 4.579 3.960 0.000 0.000 0.221 157 G HA3 0.619 4.579 3.960 0.000 0.000 0.221 157 G C -0.173 174.725 174.900 -0.002 0.000 1.902 157 G CA 0.111 45.209 45.100 -0.003 0.000 0.838 157 G HN 0.498 nan 8.290 nan 0.000 0.650 158 S N -1.517 114.182 115.700 -0.002 0.000 2.587 158 S HA 0.501 4.971 4.470 0.000 0.000 0.269 158 S C -1.559 173.040 174.600 -0.001 0.000 1.154 158 S CA -0.514 57.685 58.200 -0.001 0.000 0.824 158 S CB 1.509 64.710 63.200 0.001 0.000 1.118 158 S HN 0.350 nan 8.310 nan 0.000 0.462 159 I N 1.680 122.249 120.570 -0.002 0.000 2.404 159 I HA 0.359 4.529 4.170 0.000 0.000 0.293 159 I C -0.862 175.254 176.117 -0.002 0.000 0.992 159 I CA -0.429 60.869 61.300 -0.003 0.000 1.149 159 I CB 1.682 39.679 38.000 -0.005 0.000 1.315 159 I HN 0.564 nan 8.210 nan 0.000 0.446 160 D N 6.460 126.860 120.400 -0.001 0.000 2.467 160 D HA 0.362 5.002 4.640 0.000 0.000 0.220 160 D C -0.523 175.776 176.300 -0.003 0.000 1.103 160 D CA -0.388 53.612 54.000 -0.000 0.000 0.886 160 D CB 0.847 41.648 40.800 0.002 0.000 1.025 160 D HN 0.297 nan 8.370 nan 0.000 0.514 161 V N 2.111 122.022 119.914 -0.005 0.000 2.617 161 V HA 0.692 4.812 4.120 0.000 0.000 0.298 161 V C -2.269 173.819 176.094 -0.009 0.000 1.048 161 V CA -2.074 60.220 62.300 -0.010 0.000 0.964 161 V CB 0.997 32.812 31.823 -0.014 0.000 1.004 161 V HN 0.367 nan 8.190 nan 0.000 0.466 162 P HA 0.296 nan 4.420 nan 0.000 0.267 162 P C -0.616 176.676 177.300 -0.014 0.000 1.209 162 P CA 0.056 63.150 63.100 -0.010 0.000 0.763 162 P CB 0.722 32.413 31.700 -0.015 0.000 0.816 163 V N 4.474 124.390 119.914 0.003 0.000 2.483 163 V HA 0.361 4.481 4.120 0.000 0.000 0.295 163 V C 0.171 176.288 176.094 0.038 0.000 1.035 163 V CA -0.416 61.893 62.300 0.015 0.000 0.896 163 V CB 1.403 33.242 31.823 0.026 0.000 0.986 163 V HN 0.472 nan 8.190 nan 0.000 0.447 164 Q N 2.137 121.977 119.800 0.066 0.000 2.304 164 Q HA 0.513 4.853 4.340 0.000 0.000 0.270 164 Q C -0.740 175.476 176.000 0.359 0.000 1.035 164 Q CA -0.515 55.393 55.803 0.174 0.000 0.781 164 Q CB 2.713 31.508 28.738 0.094 0.000 1.261 164 Q HN 0.962 nan 8.270 nan 0.000 0.444 165 T N -0.033 114.693 114.554 0.287 0.000 2.895 165 T HA 0.794 5.144 4.350 0.000 0.000 0.283 165 T C -0.639 174.073 174.700 0.019 0.000 1.014 165 T CA -0.770 61.438 62.100 0.181 0.000 1.037 165 T CB 1.473 70.393 68.868 0.087 0.000 1.006 165 T HN 0.384 nan 8.240 nan 0.000 0.468 166 L N 1.541 122.645 121.223 -0.199 0.000 2.482 166 L HA 0.631 4.971 4.340 0.000 0.000 0.263 166 L C -0.899 175.835 176.870 -0.227 0.000 0.957 166 L CA -0.239 54.357 54.840 -0.407 0.000 0.836 166 L CB 2.731 44.090 42.059 -1.166 0.000 1.324 166 L HN 0.941 nan 8.230 nan 0.000 0.406 167 T N 3.530 117.997 114.554 -0.146 0.000 3.064 167 T HA 0.439 4.789 4.350 0.000 0.000 0.367 167 T C -0.764 173.907 174.700 -0.048 0.000 1.202 167 T CA -0.309 61.750 62.100 -0.068 0.000 1.133 167 T CB 0.821 69.665 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.482 123.372 119.914 -0.040 0.000 2.406 168 V HA 0.253 4.373 4.120 0.000 0.000 0.272 168 V C 0.419 176.538 176.094 0.042 0.000 1.043 168 V CA -0.725 61.576 62.300 0.001 0.000 0.915 168 V CB 1.177 33.002 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.090 124.321 120.200 0.052 0.000 1.893 169 E HA 0.241 4.591 4.350 0.000 0.000 0.269 169 E C 1.141 177.792 176.600 0.086 0.000 1.129 169 E CA 0.006 56.445 56.400 0.065 0.000 0.904 169 E CB 1.235 30.965 29.700 0.049 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.013 125.892 122.820 0.098 0.000 2.032 170 A HA 0.033 4.353 4.320 0.000 0.000 0.221 170 A C 1.190 178.836 177.584 0.104 0.000 1.165 170 A CA 1.402 53.506 52.037 0.112 0.000 0.645 170 A CB -0.341 18.736 19.000 0.129 0.000 0.807 170 A HN 0.757 nan 8.150 nan 0.000 0.453 171 G N -2.548 106.297 108.800 0.074 0.000 2.541 171 G HA2 0.058 4.018 3.960 0.000 0.000 0.686 171 G HA3 0.058 4.018 3.960 0.000 0.000 0.686 171 G C 0.060 174.957 174.900 -0.005 0.000 1.286 171 G CA -0.042 45.084 45.100 0.044 0.000 0.894 171 G HN 0.762 nan 8.290 nan 0.000 0.575 172 N N -0.912 117.764 118.700 -0.039 0.000 2.857 172 N HA -0.254 4.486 4.740 0.000 0.000 0.242 172 N C 1.550 176.999 175.510 -0.103 0.000 0.983 172 N CA 3.233 56.221 53.050 -0.103 0.000 0.934 172 N CB -1.026 37.348 38.487 -0.187 0.000 1.115 172 N HN 2.649 nan 8.380 nan 0.000 0.593 173 G N -0.500 108.271 108.800 -0.050 0.000 2.183 173 G HA2 -0.156 3.804 3.960 0.000 0.000 0.168 173 G HA3 -0.156 3.804 3.960 0.000 0.000 0.168 173 G C -0.418 174.488 174.900 0.011 0.000 1.008 173 G CA 0.124 45.209 45.100 -0.026 0.000 0.677 173 G HN 0.345 nan 8.290 nan 0.000 0.498 174 L N 1.198 122.439 121.223 0.029 0.000 2.307 174 L HA 0.819 5.159 4.340 0.000 0.000 0.282 174 L C 0.019 176.971 176.870 0.136 0.000 1.051 174 L CA -0.565 54.336 54.840 0.101 0.000 0.804 174 L CB 1.668 43.804 42.059 0.129 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.594 124.508 119.800 0.190 0.000 2.353 175 Q HA 0.613 4.953 4.340 0.000 0.000 0.268 175 Q C -1.962 174.170 176.000 0.221 0.000 1.045 175 Q CA -0.721 55.194 55.803 0.186 0.000 0.811 175 Q CB 1.702 30.555 28.738 0.192 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.659 123.964 121.223 0.137 0.000 2.362 176 L HA 0.455 4.795 4.340 0.000 0.000 0.275 176 L C -0.496 176.414 176.870 0.068 0.000 0.998 176 L CA -0.777 54.099 54.840 0.059 0.000 0.820 176 L CB 2.046 44.096 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.076 123.936 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.803 4.340 0.000 0.000 0.254 177 Q C -1.432 174.599 176.000 0.052 0.000 1.032 177 Q CA -0.687 55.176 55.803 0.100 0.000 0.798 177 Q CB 1.485 30.360 28.738 0.229 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.274 123.505 121.223 0.014 0.000 2.325 178 L HA 0.537 4.877 4.340 0.000 0.000 0.279 178 L C 0.173 177.150 176.870 0.178 0.000 1.054 178 L CA -0.067 54.827 54.840 0.089 0.000 0.804 178 L CB 1.848 43.952 42.059 0.075 0.000 1.200 178 L HN 0.377 nan 8.230 nan 0.000 0.436 179 T N 2.266 116.948 114.554 0.214 0.000 3.008 179 T HA 0.260 4.610 4.350 0.000 0.000 0.328 179 T C -0.498 174.279 174.700 0.128 0.000 1.020 179 T CA -0.724 61.489 62.100 0.188 0.000 1.043 179 T CB 0.768 69.695 68.868 0.098 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.398 123.869 120.400 0.117 0.000 2.234 180 K HA 0.414 4.734 4.320 0.000 0.000 0.277 180 K C -0.699 175.844 176.600 -0.095 0.000 1.038 180 K CA -0.620 55.590 56.287 -0.127 0.000 0.888 180 K CB 0.607 32.782 32.500 -0.542 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.188 123.540 120.400 -0.081 0.000 2.345 181 K HA 0.146 4.466 4.320 0.000 0.000 0.255 181 K C -0.383 176.183 176.600 -0.058 0.000 0.934 181 K CA -0.746 55.510 56.287 -0.051 0.000 0.801 181 K CB 1.313 33.799 32.500 -0.022 0.000 1.137 181 K HN 0.802 nan 8.250 nan 0.000 0.424 182 N N 2.515 121.183 118.700 -0.054 0.000 2.741 182 N HA -0.245 4.495 4.740 0.000 0.000 0.250 182 N C -0.761 174.707 175.510 -0.070 0.000 1.115 182 N CA 0.939 53.959 53.050 -0.052 0.000 0.724 182 N CB -1.109 37.355 38.487 -0.039 0.000 1.090 182 N HN 0.946 nan 8.380 nan 0.000 0.558 183 N N -1.736 116.904 118.700 -0.101 0.000 2.693 183 N HA -0.277 4.463 4.740 0.000 0.000 0.249 183 N C 0.037 175.484 175.510 -0.106 0.000 1.119 183 N CA 1.538 54.513 53.050 -0.126 0.000 0.717 183 N CB -0.630 37.799 38.487 -0.096 0.000 1.071 183 N HN 0.794 nan 8.380 nan 0.000 0.555 184 D N -0.690 119.655 120.400 -0.091 0.000 3.018 184 D HA 0.137 4.777 4.640 0.000 0.000 0.198 184 D C -0.094 176.201 176.300 -0.009 0.000 1.474 184 D CA -0.217 53.759 54.000 -0.040 0.000 1.429 184 D CB 0.079 40.852 40.800 -0.044 0.000 1.289 184 D HN 0.068 nan 8.370 nan 0.000 0.310 185 L N 2.513 123.751 121.223 0.024 0.000 2.319 185 L HA 0.510 4.850 4.340 0.000 0.000 0.280 185 L C -1.163 175.597 176.870 -0.184 0.000 1.099 185 L CA -0.120 54.710 54.840 -0.016 0.000 0.828 185 L CB 1.160 43.264 42.059 0.075 0.000 1.150 185 L HN 0.007 nan 8.230 nan 0.000 0.442 186 V N 6.703 126.386 119.914 -0.386 0.000 2.588 186 V HA 0.458 4.578 4.120 0.000 0.000 0.304 186 V C -0.079 175.863 176.094 -0.252 0.000 1.042 186 V CA -0.569 61.517 62.300 -0.357 0.000 0.877 186 V CB 1.696 33.203 31.823 -0.526 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.543 125.069 120.570 -0.075 0.000 2.354 187 I HA 0.377 4.547 4.170 0.000 0.000 0.286 187 I C -0.395 175.730 176.117 0.013 0.000 1.007 187 I CA -0.707 60.576 61.300 -0.027 0.000 1.167 187 I CB 1.809 39.795 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.327 127.242 119.914 0.001 0.000 2.461 188 V HA 0.335 4.455 4.120 0.000 0.000 0.275 188 V C 0.356 176.314 176.094 -0.228 0.000 1.047 188 V CA -0.490 61.750 62.300 -0.099 0.000 0.955 188 V CB 0.958 32.688 31.823 -0.155 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.145 124.541 120.500 -0.173 0.000 2.265 189 R HA 0.486 4.826 4.340 0.000 0.000 0.328 189 R C -1.148 174.986 176.300 -0.278 0.000 0.969 189 R CA -0.398 55.602 56.100 -0.166 0.000 0.832 189 R CB 1.214 31.567 30.300 0.088 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.501 123.302 119.950 -0.248 0.000 2.427 190 F HA 0.335 4.862 4.527 0.000 0.000 0.352 190 F C 0.120 175.612 175.800 -0.512 0.000 1.100 190 F CA 0.328 58.225 58.000 -0.172 0.000 1.191 190 F CB 0.452 39.457 39.000 0.008 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.309 120.424 119.950 0.275 0.000 2.662 191 F HA 0.732 5.259 4.527 0.000 0.000 0.312 191 F C 0.516 176.401 175.800 0.141 0.000 1.113 191 F CA -0.669 57.434 58.000 0.172 0.000 0.951 191 F CB 1.616 40.681 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.742 109.735 108.800 0.321 0.000 2.482 192 G HA2 0.171 4.131 3.960 0.000 0.000 0.214 192 G HA3 0.171 4.131 3.960 0.000 0.000 0.214 192 G C -1.203 173.772 174.900 0.124 0.000 1.271 192 G CA -0.498 44.710 45.100 0.180 0.000 0.944 192 G HN 0.994 nan 8.290 nan 0.000 0.568 193 S N -0.969 114.771 115.700 0.066 0.000 2.680 193 S HA 0.505 4.975 4.470 0.000 0.000 0.262 193 S C -0.323 174.259 174.600 -0.030 0.000 1.138 193 S CA 0.156 58.374 58.200 0.030 0.000 1.072 193 S CB 1.608 64.825 63.200 0.028 0.000 1.097 193 S HN 1.616 nan 8.310 nan 0.000 0.468 194 V N 4.400 124.266 119.914 -0.079 0.000 2.614 194 V HA 0.737 4.857 4.120 0.000 0.000 0.291 194 V C -0.098 175.865 176.094 -0.219 0.000 1.049 194 V CA 0.428 62.611 62.300 -0.195 0.000 1.038 194 V CB 1.144 32.746 31.823 -0.368 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.491 119.047 115.700 -0.240 0.000 2.541 195 S HA 0.546 5.016 4.470 0.000 0.000 0.271 195 S C -0.580 173.870 174.600 -0.250 0.000 1.133 195 S CA -0.653 57.413 58.200 -0.223 0.000 0.876 195 S CB 1.242 64.353 63.200 -0.148 0.000 1.105 195 S HN 1.014 nan 8.310 nan 0.000 0.470 196 N N -0.410 118.139 118.700 -0.252 0.000 2.648 196 N HA -0.146 4.594 4.740 0.000 0.000 0.265 196 N C -1.269 174.043 175.510 -0.330 0.000 1.100 196 N CA 0.931 53.827 53.050 -0.256 0.000 0.715 196 N CB -1.257 37.112 38.487 -0.197 0.000 0.881 196 N HN 0.809 nan 8.380 nan 0.000 0.548 197 I N 0.036 120.358 120.570 -0.414 0.000 2.752 197 I HA 0.346 4.516 4.170 0.000 0.000 0.295 197 I C -0.975 174.881 176.117 -0.434 0.000 1.219 197 I CA -0.338 60.660 61.300 -0.503 0.000 1.030 197 I CB 1.941 39.494 38.000 -0.746 0.000 1.259 197 I HN 0.176 nan 8.210 nan 0.000 0.423 198 Q N 4.461 124.047 119.800 -0.357 0.000 2.297 198 Q HA 0.506 4.846 4.340 0.000 0.000 0.269 198 Q C -1.029 175.077 176.000 0.177 0.000 1.051 198 Q CA -1.197 54.505 55.803 -0.167 0.000 0.869 198 Q CB 1.893 30.371 28.738 -0.433 0.000 1.346 198 Q HN 0.508 nan 8.270 nan 0.000 0.457 199 K N -0.349 120.184 120.400 0.222 0.000 2.412 199 K HA 0.335 4.655 4.320 0.000 0.000 0.281 199 K C 0.555 177.081 176.600 -0.124 0.000 1.027 199 K CA 0.456 56.823 56.287 0.133 0.000 0.989 199 K CB 0.226 32.821 32.500 0.158 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.358 110.660 108.800 -0.830 0.000 2.179 200 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 200 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 200 G C -0.762 173.813 174.900 -0.541 0.000 0.977 200 G CA -0.105 44.218 45.100 -1.296 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 0.999 122.084 121.300 -0.358 0.000 2.365 201 W HA 0.629 5.289 4.660 0.000 0.000 0.316 201 W C 0.603 177.047 176.519 -0.125 0.000 1.164 201 W CA -0.748 56.493 57.345 -0.173 0.000 1.204 201 W CB 0.567 29.960 29.460 -0.112 0.000 1.213 201 W HN 0.222 nan 8.180 nan 0.000 0.539 202 N N 2.667 121.415 118.700 0.081 0.000 2.492 202 N HA 0.148 4.888 4.740 0.000 0.000 0.260 202 N C -0.268 175.330 175.510 0.146 0.000 1.215 202 N CA 0.039 53.130 53.050 0.070 0.000 0.923 202 N CB 0.441 38.963 38.487 0.058 0.000 1.092 202 N HN 0.272 nan 8.380 nan 0.000 0.448 203 M N 2.477 122.142 119.600 0.108 0.000 2.146 203 M HA 0.054 4.534 4.480 0.000 0.000 0.352 203 M C 1.629 178.021 176.300 0.153 0.000 1.343 203 M CA -0.345 55.021 55.300 0.110 0.000 1.115 203 M CB 1.058 33.717 32.600 0.099 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.659 118.433 115.700 0.123 0.000 2.381 204 S HA -0.145 4.325 4.470 0.000 0.000 0.230 204 S C 1.153 175.839 174.600 0.142 0.000 1.052 204 S CA 1.186 59.460 58.200 0.123 0.000 1.068 204 S CB -1.040 62.196 63.200 0.060 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.295 110.174 108.800 0.131 0.000 2.468 205 G HA2 0.409 4.369 3.960 0.000 0.000 0.264 205 G HA3 0.409 4.369 3.960 0.000 0.000 0.264 205 G C -0.170 174.859 174.900 0.214 0.000 1.460 205 G CA -0.060 45.119 45.100 0.131 0.000 1.060 205 G HN 0.436 nan 8.290 nan 0.000 0.543 206 T N 0.154 114.813 114.554 0.175 0.000 2.937 206 T HA 0.111 4.461 4.350 0.000 0.000 0.316 206 T C -0.592 174.324 174.700 0.360 0.000 1.079 206 T CA 0.336 62.559 62.100 0.205 0.000 1.131 206 T CB 0.528 69.465 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.190 122.507 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 0.000 0.000 0.347 207 W C -0.366 176.173 176.519 0.033 0.000 1.136 207 W CA -1.316 56.051 57.345 0.037 0.000 1.286 207 W CB 0.344 29.827 29.460 0.039 0.000 1.253 207 W HN 0.327 nan 8.180 nan 0.000 0.617 208 V N 3.195 123.235 119.914 0.210 0.000 2.585 208 V HA -0.074 4.046 4.120 0.000 0.000 0.296 208 V C -0.039 176.167 176.094 0.185 0.000 1.035 208 V CA -0.333 62.051 62.300 0.141 0.000 1.084 208 V CB -0.304 31.577 31.823 0.097 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.139 123.630 120.400 0.151 0.000 2.423 209 D HA 0.100 4.740 4.640 0.000 0.000 0.238 209 D C 1.180 177.622 176.300 0.236 0.000 1.142 209 D CA -0.075 54.032 54.000 0.177 0.000 0.884 209 D CB 0.473 41.361 40.800 0.146 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.931 122.547 120.500 0.193 0.000 2.119 210 R HA -0.142 4.198 4.340 0.000 0.000 0.246 210 R C -0.857 175.547 176.300 0.173 0.000 1.146 210 R CA 1.386 57.586 56.100 0.167 0.000 0.962 210 R CB -0.718 29.656 30.300 0.123 0.000 0.863 210 R HN 0.425 nan 8.270 nan 0.000 0.442 211 P HA -0.066 nan 4.420 nan 0.000 0.230 211 P C 0.181 177.483 177.300 0.004 0.000 1.158 211 P CA 1.142 64.301 63.100 0.098 0.000 0.769 211 P CB 0.106 31.862 31.700 0.094 0.000 0.807 212 F N -1.253 118.756 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 0.000 0.000 0.304 212 F C 1.235 177.149 175.800 0.190 0.000 1.094 212 F CA -0.416 57.665 58.000 0.136 0.000 1.275 212 F CB 0.185 39.262 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.433 123.101 120.500 0.280 0.000 2.442 213 R HA 0.153 4.493 4.340 0.000 0.000 0.291 213 R C -2.355 174.060 176.300 0.191 0.000 1.069 213 R CA -1.418 54.802 56.100 0.200 0.000 1.022 213 R CB -0.105 30.286 30.300 0.152 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.142 nan 4.420 nan 0.000 0.280 214 P C -0.326 177.039 177.300 0.108 0.000 1.272 214 P CA -0.349 62.863 63.100 0.187 0.000 0.819 214 P CB 1.002 32.800 31.700 0.162 0.000 1.122 215 A N 0.496 123.379 122.820 0.105 0.000 1.929 215 A HA 0.297 4.617 4.320 0.000 0.000 0.216 215 A C 1.203 178.818 177.584 0.052 0.000 1.176 215 A CA 1.720 53.799 52.037 0.071 0.000 0.628 215 A CB -0.997 18.042 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.497 121.353 122.820 0.051 0.000 2.435 216 A HA 0.588 4.908 4.320 0.000 0.000 0.296 216 A C -0.207 177.379 177.584 0.003 0.000 1.147 216 A CA -0.203 51.850 52.037 0.027 0.000 0.775 216 A CB 0.730 19.747 19.000 0.028 0.000 1.340 216 A HN 0.928 nan 8.150 nan 0.000 0.427 217 V N 1.717 121.623 119.914 -0.013 0.000 2.458 217 V HA 0.156 4.276 4.120 0.000 0.000 0.287 217 V C -0.529 175.535 176.094 -0.050 0.000 1.009 217 V CA 0.356 62.635 62.300 -0.034 0.000 1.091 217 V CB 0.295 32.104 31.823 -0.023 0.000 0.960 217 V HN 0.709 nan 8.190 nan 0.000 0.476 218 Q N 5.118 124.860 119.800 -0.097 0.000 2.340 218 Q HA 0.377 4.717 4.340 0.000 0.000 0.259 218 Q C -0.205 175.751 176.000 -0.073 0.000 0.964 218 Q CA -0.079 55.652 55.803 -0.120 0.000 0.900 218 Q CB 1.628 30.192 28.738 -0.289 0.000 1.228 218 Q HN 0.801 nan 8.270 nan 0.000 0.449 219 S N 3.811 119.491 115.700 -0.033 0.000 2.400 219 S HA 0.394 4.864 4.470 0.000 0.000 0.295 219 S C 0.141 174.758 174.600 0.028 0.000 1.113 219 S CA -0.443 57.783 58.200 0.043 0.000 1.064 219 S CB 0.155 63.278 63.200 -0.128 0.000 0.990 219 S HN 0.370 nan 8.310 nan 0.000 0.502 220 L N 3.890 125.188 121.223 0.125 0.000 2.305 220 L HA 0.477 4.817 4.340 0.000 0.000 0.284 220 L C -0.425 176.511 176.870 0.111 0.000 1.013 220 L CA -0.914 53.995 54.840 0.115 0.000 0.819 220 L CB 1.466 43.613 42.059 0.146 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.467 122.360 119.914 -0.036 0.000 2.530 221 V HA 0.611 4.731 4.120 0.000 0.000 0.282 221 V C 0.772 176.592 176.094 -0.457 0.000 1.048 221 V CA -0.200 61.948 62.300 -0.252 0.000 0.997 221 V CB 1.094 32.791 31.823 -0.210 0.000 0.987 221 V HN 0.896 nan 8.190 nan 0.000 0.477 222 G N 2.311 110.379 108.800 -1.220 0.000 3.013 222 G HA2 0.611 4.571 3.960 0.000 0.000 0.278 222 G HA3 0.611 4.571 3.960 0.000 0.000 0.278 222 G C -1.418 172.788 174.900 -1.156 0.000 1.353 222 G CA -0.438 43.651 45.100 -1.685 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.716 117.913 119.070 -0.736 0.000 2.894 223 H HA 0.398 4.954 4.556 0.000 0.000 0.367 223 H C -1.296 173.973 175.328 -0.098 0.000 1.144 223 H CA -0.577 55.288 56.048 -0.307 0.000 1.180 223 H CB 1.919 31.588 29.762 -0.155 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.418 122.125 119.950 -0.406 0.000 2.413 224 F HA 0.327 4.854 4.527 0.000 0.000 0.359 224 F C 1.058 176.709 175.800 -0.249 0.000 1.122 224 F CA -0.368 57.504 58.000 -0.214 0.000 1.160 224 F CB 0.683 39.592 39.000 -0.152 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.891 125.794 122.820 0.138 0.000 2.548 225 A HA 0.406 4.726 4.320 0.000 0.000 0.247 225 A C 1.365 179.029 177.584 0.133 0.000 1.067 225 A CA 0.609 52.744 52.037 0.165 0.000 0.757 225 A CB -0.711 18.376 19.000 0.145 0.000 0.996 225 A HN 1.554 nan 8.150 nan 0.000 0.504 226 G N 2.204 111.094 108.800 0.149 0.000 2.179 226 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 226 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 226 G C 0.403 175.364 174.900 0.102 0.000 0.977 226 G CA 0.761 45.927 45.100 0.111 0.000 0.641 226 G HN 0.958 nan 8.290 nan 0.000 0.533 227 R N -0.539 120.031 120.500 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 0.000 0.000 0.239 227 R C 0.016 176.422 176.300 0.176 0.000 1.351 227 R CA -0.182 55.971 56.100 0.089 0.000 1.052 227 R CB 0.505 30.820 30.300 0.026 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.148 119.344 120.400 0.153 0.000 2.479 228 D HA 0.003 4.643 4.640 0.000 0.000 0.218 228 D C -0.229 176.195 176.300 0.206 0.000 1.177 228 D CA -0.217 53.920 54.000 0.229 0.000 0.830 228 D CB 0.213 41.095 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.055 113.586 114.554 0.146 0.000 2.875 229 T HA 0.632 4.982 4.350 0.000 0.000 0.284 229 T C 0.305 175.192 174.700 0.312 0.000 0.995 229 T CA -0.607 61.613 62.100 0.200 0.000 1.060 229 T CB 1.822 70.762 68.868 0.120 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.537 117.431 115.700 0.324 0.000 2.671 230 S HA 0.910 5.380 4.470 0.000 0.000 0.299 230 S C -0.869 173.863 174.600 0.220 0.000 1.116 230 S CA -1.075 57.230 58.200 0.174 0.000 0.912 230 S CB 1.351 64.599 63.200 0.080 0.000 1.130 230 S HN 1.083 nan 8.310 nan 0.000 0.501 231 F N -1.499 118.301 119.950 -0.250 0.000 2.664 231 F HA 0.789 5.316 4.527 0.000 0.000 0.317 231 F C -0.892 174.710 175.800 -0.331 0.000 1.108 231 F CA -0.906 56.885 58.000 -0.349 0.000 0.957 231 F CB 1.469 40.106 39.000 -0.606 0.000 1.365 231 F HN 1.011 nan 8.300 nan 0.000 0.475 232 H N 1.411 120.273 119.070 -0.347 0.000 2.954 232 H HA 0.657 5.213 4.556 0.000 0.000 0.361 232 H C -2.105 173.163 175.328 -0.100 0.000 1.122 232 H CA -1.065 54.820 56.048 -0.273 0.000 1.217 232 H CB 2.190 31.834 29.762 -0.195 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.708 121.273 120.570 -0.007 0.000 2.433 233 I HA 0.362 4.532 4.170 0.000 0.000 0.292 233 I C -0.946 175.250 176.117 0.132 0.000 1.001 233 I CA -0.691 60.649 61.300 0.066 0.000 1.119 233 I CB 1.790 39.953 38.000 0.273 0.000 1.289 233 I HN 0.287 nan 8.210 nan 0.000 0.438 234 D N 7.044 127.539 120.400 0.159 0.000 2.380 234 D HA 0.395 5.035 4.640 0.000 0.000 0.230 234 D C -0.112 176.213 176.300 0.042 0.000 1.154 234 D CA 0.185 54.268 54.000 0.138 0.000 0.859 234 D CB 1.077 42.013 40.800 0.227 0.000 1.045 234 D HN 0.517 nan 8.370 nan 0.000 0.495 235 I N 3.402 123.946 120.570 -0.043 0.000 2.260 235 I HA 0.061 4.231 4.170 0.000 0.000 0.297 235 I C 0.636 176.686 176.117 -0.113 0.000 1.143 235 I CA -0.601 60.630 61.300 -0.115 0.000 1.271 235 I CB -0.038 37.842 38.000 -0.200 0.000 1.461 235 I HN 0.053 nan 8.210 nan 0.000 0.530 236 N N 7.764 126.404 118.700 -0.100 0.000 2.415 236 N HA 0.082 4.822 4.740 0.000 0.000 0.248 236 N C -1.621 173.855 175.510 -0.057 0.000 1.271 236 N CA -1.153 51.853 53.050 -0.074 0.000 0.913 236 N CB 0.390 38.825 38.487 -0.088 0.000 1.129 236 N HN 0.221 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.713 178.042 177.300 0.048 0.000 1.147 237 P CA 1.055 64.169 63.100 0.023 0.000 0.790 237 P CB 0.081 31.802 31.700 0.034 0.000 0.780 238 N N -1.038 117.685 118.700 0.039 0.000 2.461 238 N HA 0.020 4.760 4.740 0.000 0.000 0.188 238 N C 1.328 176.934 175.510 0.161 0.000 1.134 238 N CA 1.010 54.134 53.050 0.123 0.000 0.878 238 N CB -0.793 37.802 38.487 0.180 0.000 0.972 238 N HN 0.205 nan 8.380 nan 0.000 0.456 239 G N 0.065 108.873 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 239 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 239 G C 0.013 174.700 174.900 -0.356 0.000 0.987 239 G CA 0.288 45.393 45.100 0.009 0.000 0.635 239 G HN 0.788 nan 8.290 nan 0.000 0.520 240 S N 0.265 115.440 115.700 -0.874 0.000 2.531 240 S HA 0.605 5.075 4.470 0.000 0.000 0.279 240 S C 0.054 174.303 174.600 -0.585 0.000 1.305 240 S CA -0.240 57.133 58.200 -1.379 0.000 1.058 240 S CB 1.360 63.707 63.200 -1.421 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.091 123.396 120.570 -0.441 0.000 2.330 241 I HA 0.255 4.425 4.170 0.000 0.000 0.286 241 I C 0.153 176.235 176.117 -0.058 0.000 1.025 241 I CA -0.178 61.036 61.300 -0.143 0.000 1.197 241 I CB 1.140 39.122 38.000 -0.030 0.000 1.358 241 I HN 0.584 nan 8.210 nan 0.000 0.467 242 T N 5.361 119.914 114.554 -0.002 0.000 2.744 242 T HA 0.138 4.488 4.350 0.000 0.000 0.291 242 T C -0.437 174.263 174.700 -0.000 0.000 0.957 242 T CA -0.420 61.679 62.100 -0.003 0.000 1.002 242 T CB 0.709 69.602 68.868 0.042 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.778 124.937 121.300 -0.235 0.000 2.216 243 W HA 0.211 4.871 4.660 0.000 0.000 0.326 243 W C -1.263 174.970 176.519 -0.477 0.000 1.319 243 W CA -0.832 56.389 57.345 -0.206 0.000 1.213 243 W CB 0.484 29.866 29.460 -0.129 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.715 125.509 121.300 -0.842 0.000 1.832 244 W HA 0.293 4.953 4.660 0.000 0.000 0.297 244 W C 0.660 176.790 176.519 -0.648 0.000 0.891 244 W CA -0.407 56.543 57.345 -0.658 0.000 2.000 244 W CB 0.310 29.314 29.460 -0.760 0.000 1.081 244 W HN 0.408 nan 8.180 nan 0.000 0.499 245 G N 0.473 108.713 108.800 -0.932 0.000 2.671 245 G HA2 0.665 4.625 3.960 0.000 0.000 0.275 245 G HA3 0.665 4.625 3.960 0.000 0.000 0.275 245 G C -0.360 174.693 174.900 0.254 0.000 1.368 245 G CA -0.536 44.407 45.100 -0.263 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.389 122.651 122.820 0.367 0.000 2.351 246 A HA 0.466 4.786 4.320 0.000 0.000 0.257 246 A C 0.253 178.029 177.584 0.320 0.000 1.087 246 A CA -0.527 51.679 52.037 0.281 0.000 0.798 246 A CB 0.021 19.119 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.550 119.347 118.700 0.162 0.000 2.411 247 N HA 0.167 4.907 4.740 0.000 0.000 0.265 247 N C -0.686 174.794 175.510 -0.050 0.000 1.266 247 N CA 0.729 53.802 53.050 0.039 0.000 0.889 247 N CB -0.016 38.463 38.487 -0.014 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.662 122.141 120.570 -0.151 0.000 2.377 248 I HA 0.151 4.321 4.170 0.000 0.000 0.293 248 I C 0.596 176.585 176.117 -0.213 0.000 0.987 248 I CA -0.917 60.259 61.300 -0.207 0.000 1.185 248 I CB 1.230 39.058 38.000 -0.287 0.000 1.341 248 I HN 0.534 nan 8.210 nan 0.000 0.455 249 D N 5.172 125.468 120.400 -0.172 0.000 2.403 249 D HA 0.155 4.795 4.640 0.000 0.000 0.278 249 D C 0.787 176.997 176.300 -0.150 0.000 1.230 249 D CA -0.360 53.549 54.000 -0.152 0.000 1.062 249 D CB 0.551 41.280 40.800 -0.119 0.000 1.119 249 D HN 0.302 nan 8.370 nan 0.000 0.557 250 K N -1.242 119.085 120.400 -0.122 0.000 2.209 250 K HA -0.024 4.296 4.320 0.000 0.000 0.204 250 K C 0.209 176.750 176.600 -0.099 0.000 1.048 250 K CA 0.946 57.169 56.287 -0.107 0.000 0.940 250 K CB -0.464 31.984 32.500 -0.087 0.000 0.729 250 K HN 0.413 nan 8.250 nan 0.000 0.451 251 T N 4.227 118.722 114.554 -0.098 0.000 2.799 251 T HA 0.121 4.471 4.350 0.000 0.000 0.296 251 T C -2.386 172.254 174.700 -0.099 0.000 0.947 251 T CA -1.271 60.777 62.100 -0.087 0.000 1.141 251 T CB 0.983 69.802 68.868 -0.082 0.000 0.891 251 T HN 0.043 nan 8.240 nan 0.000 0.533 252 P HA 0.493 nan 4.420 nan 0.000 0.292 252 P C -0.882 176.387 177.300 -0.051 0.000 1.287 252 P CA -0.661 62.394 63.100 -0.075 0.000 0.800 252 P CB 0.568 32.236 31.700 -0.054 0.000 0.945 253 I N 1.962 122.506 120.570 -0.043 0.000 2.378 253 I HA 0.458 4.628 4.170 0.000 0.000 0.291 253 I C 0.619 176.803 176.117 0.112 0.000 0.992 253 I CA -1.010 60.298 61.300 0.012 0.000 1.154 253 I CB 1.555 39.506 38.000 -0.081 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.229 127.119 122.820 0.116 0.000 2.545 254 A HA 0.424 4.744 4.320 0.000 0.000 0.253 254 A C 0.461 178.141 177.584 0.160 0.000 1.074 254 A CA 0.031 52.145 52.037 0.128 0.000 0.760 254 A CB -0.508 18.562 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.051 116.671 114.554 0.110 0.000 2.770 255 T HA 0.748 5.098 4.350 0.000 0.000 0.283 255 T C -0.316 174.458 174.700 0.123 0.000 0.988 255 T CA -0.939 61.199 62.100 0.064 0.000 0.957 255 T CB 1.075 69.868 68.868 -0.124 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.642 122.202 120.500 0.100 0.000 2.725 256 R HA 0.904 5.244 4.340 0.000 0.000 0.277 256 R C -0.129 176.200 176.300 0.048 0.000 0.987 256 R CA -0.730 55.387 56.100 0.029 0.000 0.901 256 R CB 2.200 32.506 30.300 0.010 0.000 1.207 256 R HN 1.176 nan 8.270 nan 0.000 0.463 257 G N 1.149 110.004 108.800 0.091 0.000 2.347 257 G HA2 0.114 4.074 3.960 0.000 0.000 0.303 257 G HA3 0.114 4.074 3.960 0.000 0.000 0.303 257 G C -1.862 173.166 174.900 0.213 0.000 1.481 257 G CA -0.938 44.253 45.100 0.153 0.000 0.914 257 G HN 0.363 nan 8.290 nan 0.000 0.638 258 N N -0.760 118.004 118.700 0.107 0.000 2.314 258 N HA 0.738 5.478 4.740 0.000 0.000 0.294 258 N C -0.013 175.527 175.510 0.051 0.000 1.029 258 N CA 0.307 53.380 53.050 0.038 0.000 0.845 258 N CB 2.177 40.666 38.487 0.003 0.000 1.321 258 N HN 0.988 nan 8.380 nan 0.000 0.481 259 G N 0.108 108.919 108.800 0.020 0.000 2.707 259 G HA2 0.495 4.455 3.960 0.000 0.000 0.299 259 G HA3 0.495 4.455 3.960 0.000 0.000 0.299 259 G C -1.039 173.884 174.900 0.039 0.000 1.442 259 G CA -0.405 44.720 45.100 0.041 0.000 1.009 259 G HN 0.400 nan 8.290 nan 0.000 0.515 260 S N 0.475 116.177 115.700 0.004 0.000 2.509 260 S HA 0.819 5.289 4.470 0.000 0.000 0.297 260 S C -0.946 173.640 174.600 -0.024 0.000 1.118 260 S CA -0.505 57.661 58.200 -0.057 0.000 1.074 260 S CB 1.045 64.157 63.200 -0.147 0.000 1.038 260 S HN 0.833 nan 8.310 nan 0.000 0.498 261 Y N -0.425 119.749 120.300 -0.210 0.000 2.609 261 Y HA 0.779 5.329 4.550 0.000 0.000 0.336 261 Y C -2.061 173.739 175.900 -0.168 0.000 1.129 261 Y CA -1.714 56.257 58.100 -0.216 0.000 1.040 261 Y CB 0.536 38.950 38.460 -0.076 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.002 122.995 119.950 0.071 0.000 2.420 262 F HA 0.531 5.058 4.527 0.000 0.000 0.342 262 F C 0.927 176.783 175.800 0.094 0.000 1.113 262 F CA -1.238 56.754 58.000 -0.013 0.000 1.059 262 F CB 1.378 40.380 39.000 0.003 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.153 121.847 120.570 0.208 0.000 2.206 263 I HA -0.117 4.053 4.170 0.000 0.000 0.239 263 I C 1.247 177.440 176.117 0.127 0.000 1.078 263 I CA 0.828 62.236 61.300 0.181 0.000 1.367 263 I CB -0.167 37.883 38.000 0.084 0.000 1.078 263 I HN 0.468 nan 8.210 nan 0.000 0.413 264 K N 0.000 120.437 120.400 0.061 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.292 56.287 0.009 0.000 0.838 264 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543