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 1ztc_1_D DATA FIRST_RESID -1 DATA SEQUENCE HHXELKILVT GGNVFVPGRL NAHFSTVVYL EHKDRRIIID PGNLSSXDEL DATA SEQUENCE EEKFSELGIS PDDITDVLFT HVHLDHIFNS VLFENATFYV HEVYKTKNYL DATA SEQUENCE SFGTIVGRIY SKVISSWKNV VLLKGEESLF DEKVKVFHTP WHAREHLSFL DATA SEQUENCE LDTENAGRVL ITGDITPNRL SYYDIIKGYG SVQVKNFLDR VGRIDLLVFP DATA SEQUENCE HDAPLKPE 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.341 175.328 0.022 0.000 0.993 -1 H CA 0.000 55.956 56.048 -0.153 0.000 1.023 -1 H CB 0.000 29.675 29.762 -0.146 0.000 1.292 3 L N 1.567 122.749 121.223 -0.069 0.000 2.317 3 L HA 0.628 4.968 4.340 0.000 0.000 0.281 3 L C -0.792 176.072 176.870 -0.009 0.000 1.024 3 L CA -0.088 54.713 54.840 -0.066 0.000 0.810 3 L CB 1.137 43.157 42.059 -0.065 0.000 1.240 3 L HN 0.480 nan 8.230 nan 0.000 0.427 4 K N 5.109 125.532 120.400 0.038 0.000 2.443 4 K HA 0.516 4.836 4.320 0.000 0.000 0.252 4 K C -1.431 175.206 176.600 0.061 0.000 0.933 4 K CA -0.576 55.750 56.287 0.065 0.000 0.792 4 K CB 1.389 33.957 32.500 0.113 0.000 1.185 4 K HN 0.699 nan 8.250 nan 0.000 0.425 5 I N 6.948 127.539 120.570 0.036 0.000 2.291 5 I HA 0.057 4.227 4.170 0.000 0.000 0.292 5 I C 1.122 177.270 176.117 0.052 0.000 1.064 5 I CA -0.266 61.058 61.300 0.040 0.000 1.269 5 I CB 0.759 38.775 38.000 0.026 0.000 1.418 5 I HN 0.636 nan 8.210 nan 0.000 0.485 6 L N 6.441 127.706 121.223 0.069 0.000 2.131 6 L HA 0.105 4.445 4.340 0.000 0.000 0.206 6 L C 0.292 177.221 176.870 0.099 0.000 1.087 6 L CA 0.851 55.735 54.840 0.073 0.000 0.767 6 L CB -0.091 42.026 42.059 0.098 0.000 0.917 6 L HN 0.339 nan 8.230 nan 0.000 0.441 7 V N -0.774 119.209 119.914 0.115 0.000 2.668 7 V HA 0.183 4.303 4.120 0.000 0.000 0.304 7 V C -0.264 175.908 176.094 0.131 0.000 1.071 7 V CA -0.621 61.768 62.300 0.149 0.000 0.894 7 V CB 1.998 33.940 31.823 0.200 0.000 1.008 7 V HN 0.063 nan 8.190 nan 0.000 0.425 8 T N 3.612 118.250 114.554 0.140 0.000 2.771 8 T HA 0.617 4.967 4.350 0.000 0.000 0.291 8 T C 0.599 175.364 174.700 0.108 0.000 0.954 8 T CA 0.358 62.519 62.100 0.102 0.000 1.045 8 T CB 0.809 69.734 68.868 0.094 0.000 0.917 8 T HN 1.001 nan 8.240 nan 0.000 0.484 9 G N 2.439 111.197 108.800 -0.070 0.000 2.616 9 G HA2 0.634 4.594 3.960 0.000 0.000 0.268 9 G HA3 0.634 4.594 3.960 0.000 0.000 0.268 9 G C 0.241 174.806 174.900 -0.559 0.000 1.213 9 G CA -0.140 44.711 45.100 -0.416 0.000 0.926 9 G HN 1.136 nan 8.290 nan 0.000 0.523 10 G N -0.993 107.086 108.800 -1.202 0.000 2.650 10 G HA2 0.535 4.496 3.960 0.000 0.000 0.310 10 G HA3 0.535 4.496 3.960 0.000 0.000 0.310 10 G C -1.570 173.158 174.900 -0.288 0.000 1.270 10 G CA -0.802 43.964 45.100 -0.557 0.000 0.810 10 G HN 0.651 nan 8.290 nan 0.000 0.493 11 N N -0.462 118.289 118.700 0.085 0.000 2.249 11 N HA 0.562 5.302 4.740 0.000 0.000 0.296 11 N C -1.520 174.189 175.510 0.333 0.000 1.051 11 N CA -0.312 52.930 53.050 0.321 0.000 0.815 11 N CB 2.867 41.509 38.487 0.258 0.000 1.487 11 N HN 0.341 nan 8.380 nan 0.000 0.475 12 V N 2.229 122.292 119.914 0.248 0.000 2.462 12 V HA 0.505 4.625 4.120 0.000 0.000 0.288 12 V C -1.319 174.773 176.094 -0.004 0.000 1.020 12 V CA -0.722 61.657 62.300 0.131 0.000 0.857 12 V CB 0.978 32.879 31.823 0.131 0.000 1.013 12 V HN 0.663 nan 8.190 nan 0.000 0.431 13 F N 5.507 125.386 119.950 -0.118 0.000 2.689 13 F HA 0.764 5.291 4.527 0.000 0.000 0.332 13 F C -1.352 174.426 175.800 -0.037 0.000 1.209 13 F CA -0.654 57.257 58.000 -0.148 0.000 1.028 13 F CB 1.832 40.760 39.000 -0.119 0.000 1.291 13 F HN 0.228 nan 8.300 nan 0.000 0.500 14 V N 7.389 126.906 119.914 -0.662 0.000 2.409 14 V HA 0.412 4.532 4.120 0.000 0.000 0.290 14 V C -2.258 173.338 176.094 -0.831 0.000 1.017 14 V CA -2.061 59.857 62.300 -0.636 0.000 0.841 14 V CB 1.589 33.241 31.823 -0.284 0.000 1.003 14 V HN 0.587 nan 8.190 nan 0.000 0.426 15 P HA 0.115 nan 4.420 nan 0.000 0.260 15 P C 1.064 178.238 177.300 -0.210 0.000 1.172 15 P CA 1.598 64.401 63.100 -0.496 0.000 0.760 15 P CB 0.389 31.955 31.700 -0.223 0.000 0.773 16 G N 3.180 111.931 108.800 -0.083 0.000 2.162 16 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 16 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 16 G C 1.035 175.908 174.900 -0.044 0.000 0.976 16 G CA -0.028 45.055 45.100 -0.029 0.000 0.655 16 G HN 0.531 nan 8.290 nan 0.000 0.533 17 R N -2.148 118.303 120.500 -0.081 0.000 2.769 17 R HA 0.376 4.716 4.340 0.000 0.000 0.191 17 R C -0.124 176.137 176.300 -0.066 0.000 0.881 17 R CA 0.822 56.878 56.100 -0.072 0.000 1.133 17 R CB 0.314 30.559 30.300 -0.091 0.000 1.607 17 R HN 0.750 nan 8.270 nan 0.000 0.613 18 L N 1.683 122.853 121.223 -0.089 0.000 2.562 18 L HA 0.508 4.848 4.340 0.000 0.000 0.266 18 L C -1.903 174.957 176.870 -0.016 0.000 0.949 18 L CA -0.400 54.404 54.840 -0.060 0.000 0.879 18 L CB 2.018 44.031 42.059 -0.077 0.000 1.278 18 L HN -0.058 nan 8.230 nan 0.000 0.404 19 N N 4.171 122.882 118.700 0.018 0.000 2.617 19 N HA 0.689 5.429 4.740 0.000 0.000 0.263 19 N C -0.957 174.535 175.510 -0.030 0.000 1.074 19 N CA 0.291 53.361 53.050 0.034 0.000 0.841 19 N CB 1.905 40.458 38.487 0.110 0.000 1.221 19 N HN 0.724 nan 8.380 nan 0.000 0.529 20 A N 2.965 125.744 122.820 -0.068 0.000 2.674 20 A HA 0.218 4.538 4.320 0.000 0.000 0.286 20 A C -0.257 177.437 177.584 0.182 0.000 0.980 20 A CA -0.464 51.588 52.037 0.024 0.000 1.028 20 A CB -0.271 18.734 19.000 0.009 0.000 1.199 20 A HN 0.621 nan 8.150 nan 0.000 0.499 21 H N 0.388 119.595 119.070 0.229 0.000 3.016 21 H HA 0.281 4.837 4.556 0.000 0.000 0.345 21 H C -0.476 175.070 175.328 0.364 0.000 1.066 21 H CA 1.138 57.322 56.048 0.227 0.000 1.390 21 H CB 0.127 29.931 29.762 0.069 0.000 1.344 21 H HN 0.564 nan 8.280 nan 0.000 0.605 22 F N -1.074 119.076 119.950 0.334 0.000 2.588 22 F HA 0.375 4.902 4.527 0.000 0.000 0.318 22 F C -0.432 175.456 175.800 0.147 0.000 1.155 22 F CA -1.175 56.946 58.000 0.202 0.000 0.967 22 F CB 0.692 39.767 39.000 0.125 0.000 1.236 22 F HN 0.379 nan 8.300 nan 0.000 0.455 23 S N 1.738 117.391 115.700 -0.078 0.000 2.617 23 S HA 0.514 4.984 4.470 0.000 0.000 0.269 23 S C 0.004 174.493 174.600 -0.186 0.000 1.292 23 S CA -0.458 57.457 58.200 -0.476 0.000 1.010 23 S CB 1.045 63.739 63.200 -0.843 0.000 0.944 23 S HN 0.825 nan 8.310 nan 0.000 0.536 24 T N 1.973 116.389 114.554 -0.230 0.000 2.946 24 T HA 0.273 4.623 4.350 0.000 0.000 0.312 24 T C -0.256 174.456 174.700 0.020 0.000 1.066 24 T CA -0.098 61.971 62.100 -0.052 0.000 1.138 24 T CB 0.081 68.920 68.868 -0.049 0.000 1.014 24 T HN 0.583 nan 8.240 nan 0.000 0.544 25 V N 4.199 124.159 119.914 0.078 0.000 2.444 25 V HA 0.398 4.518 4.120 0.000 0.000 0.294 25 V C -0.077 176.068 176.094 0.086 0.000 1.022 25 V CA -0.775 61.590 62.300 0.108 0.000 0.850 25 V CB 1.835 33.759 31.823 0.168 0.000 0.992 25 V HN 0.665 nan 8.190 nan 0.000 0.426 26 V N 5.294 125.241 119.914 0.054 0.000 2.435 26 V HA 0.457 4.577 4.120 0.000 0.000 0.290 26 V C -0.992 175.115 176.094 0.021 0.000 1.030 26 V CA -0.695 61.618 62.300 0.020 0.000 0.881 26 V CB 1.756 33.562 31.823 -0.030 0.000 0.983 26 V HN 0.781 nan 8.190 nan 0.000 0.445 27 Y N 5.918 126.145 120.300 -0.121 0.000 2.364 27 Y HA 0.773 5.323 4.550 0.000 0.000 0.340 27 Y C -0.932 174.857 175.900 -0.185 0.000 0.975 27 Y CA -0.933 57.061 58.100 -0.176 0.000 1.089 27 Y CB 1.496 39.849 38.460 -0.179 0.000 1.192 27 Y HN 0.511 nan 8.280 nan 0.000 0.454 28 L N 5.792 126.531 121.223 -0.807 0.000 2.408 28 L HA 0.532 4.872 4.340 0.000 0.000 0.268 28 L C -1.030 175.329 176.870 -0.850 0.000 0.986 28 L CA -0.812 53.627 54.840 -0.667 0.000 0.820 28 L CB 2.382 44.142 42.059 -0.499 0.000 1.303 28 L HN 0.589 nan 8.230 nan 0.000 0.411 29 E N 1.435 121.301 120.200 -0.555 0.000 2.158 29 E HA 0.479 4.829 4.350 0.000 0.000 0.271 29 E C -1.488 175.016 176.600 -0.161 0.000 0.911 29 E CA -0.781 55.393 56.400 -0.377 0.000 0.767 29 E CB 2.364 31.923 29.700 -0.235 0.000 1.120 29 E HN 0.424 nan 8.360 nan 0.000 0.405 30 H N 3.116 122.027 119.070 -0.265 0.000 3.017 30 H HA 0.224 4.780 4.556 0.000 0.000 0.340 30 H C -0.286 174.951 175.328 -0.151 0.000 1.014 30 H CA -0.423 55.519 56.048 -0.176 0.000 1.341 30 H CB 0.407 30.049 29.762 -0.200 0.000 1.739 30 H HN 0.546 nan 8.280 nan 0.000 0.506 31 K N 1.500 121.548 120.400 -0.586 0.000 1.699 31 K HA -0.260 4.060 4.320 0.000 0.000 0.127 31 K C 0.225 176.673 176.600 -0.252 0.000 1.157 31 K CA 2.096 58.102 56.287 -0.467 0.000 0.341 31 K CB -1.079 31.044 32.500 -0.628 0.000 0.645 31 K HN 0.832 nan 8.250 nan 0.000 0.848 32 D N 1.763 122.037 120.400 -0.210 0.000 2.342 32 D HA 0.009 4.649 4.640 0.000 0.000 0.221 32 D C -0.066 176.161 176.300 -0.122 0.000 1.101 32 D CA 0.276 54.195 54.000 -0.134 0.000 0.837 32 D CB 0.162 40.898 40.800 -0.105 0.000 0.938 32 D HN 0.129 nan 8.370 nan 0.000 0.508 33 R N 0.976 121.384 120.500 -0.153 0.000 2.368 33 R HA 0.505 4.846 4.340 0.000 0.000 0.302 33 R C 0.049 176.195 176.300 -0.256 0.000 1.002 33 R CA -0.449 55.543 56.100 -0.180 0.000 0.929 33 R CB 1.208 31.382 30.300 -0.210 0.000 1.073 33 R HN 0.067 nan 8.270 nan 0.000 0.464 34 R N 2.801 123.145 120.500 -0.261 0.000 2.371 34 R HA 0.498 4.838 4.340 0.000 0.000 0.312 34 R C -0.377 175.690 176.300 -0.388 0.000 0.980 34 R CA -0.365 55.539 56.100 -0.327 0.000 0.867 34 R CB 1.219 31.456 30.300 -0.104 0.000 1.163 34 R HN 0.472 nan 8.270 nan 0.000 0.492 35 I N 4.208 124.430 120.570 -0.581 0.000 2.433 35 I HA 0.457 4.627 4.170 0.000 0.000 0.292 35 I C -0.220 175.613 176.117 -0.473 0.000 1.001 35 I CA -0.745 60.217 61.300 -0.564 0.000 1.119 35 I CB 2.012 39.567 38.000 -0.741 0.000 1.289 35 I HN 0.403 nan 8.210 nan 0.000 0.438 36 I N 6.469 126.798 120.570 -0.402 0.000 2.433 36 I HA 0.450 4.620 4.170 0.000 0.000 0.292 36 I C -0.571 175.362 176.117 -0.307 0.000 1.001 36 I CA -0.603 60.530 61.300 -0.279 0.000 1.119 36 I CB 1.996 39.845 38.000 -0.252 0.000 1.289 36 I HN 0.354 nan 8.210 nan 0.000 0.438 37 I N 5.385 125.818 120.570 -0.228 0.000 2.362 37 I HA 0.264 4.435 4.170 0.000 0.000 0.289 37 I C -0.999 175.112 176.117 -0.009 0.000 0.994 37 I CA -0.513 60.652 61.300 -0.224 0.000 1.158 37 I CB 1.200 39.018 38.000 -0.304 0.000 1.315 37 I HN 0.571 nan 8.210 nan 0.000 0.451 38 D N 6.902 127.369 120.400 0.111 0.000 3.620 38 D HA -0.114 4.526 4.640 0.000 0.000 0.237 38 D C -1.785 174.666 176.300 0.253 0.000 1.111 38 D CA 0.102 54.278 54.000 0.293 0.000 1.070 38 D CB -0.226 40.762 40.800 0.313 0.000 0.891 38 D HN 0.386 nan 8.370 nan 0.000 0.412 39 P HA -0.046 nan 4.420 nan 0.000 0.225 39 P C 1.054 178.557 177.300 0.338 0.000 1.148 39 P CA 1.832 65.162 63.100 0.383 0.000 0.779 39 P CB 0.368 32.427 31.700 0.599 0.000 0.780 40 G N -0.116 108.861 108.800 0.294 0.000 2.587 40 G HA2 -0.192 3.768 3.960 0.000 0.000 0.212 40 G HA3 -0.192 3.768 3.960 0.000 0.000 0.212 40 G C -1.037 174.031 174.900 0.280 0.000 1.327 40 G CA -0.380 44.863 45.100 0.238 0.000 0.898 40 G HN 0.478 nan 8.290 nan 0.000 0.551 41 N N -1.232 117.620 118.700 0.254 0.000 2.402 41 N HA 0.530 5.270 4.740 0.000 0.000 0.294 41 N C 1.429 177.003 175.510 0.106 0.000 1.203 41 N CA -0.599 52.572 53.050 0.202 0.000 0.838 41 N CB 1.520 40.117 38.487 0.183 0.000 1.306 41 N HN 0.673 nan 8.380 nan 0.000 0.510 42 L N 2.117 123.278 121.223 -0.103 0.000 2.129 42 L HA -0.160 4.180 4.340 0.000 0.000 0.212 42 L C 2.079 178.880 176.870 -0.114 0.000 1.087 42 L CA 1.938 56.673 54.840 -0.175 0.000 0.757 42 L CB -0.781 40.949 42.059 -0.548 0.000 0.896 42 L HN 0.736 nan 8.230 nan 0.000 0.434 43 S N -2.431 113.196 115.700 -0.122 0.000 2.507 43 S HA 0.015 4.485 4.470 0.000 0.000 0.235 43 S C 1.187 175.667 174.600 -0.200 0.000 0.988 43 S CA 0.499 58.602 58.200 -0.163 0.000 0.944 43 S CB -0.556 62.531 63.200 -0.189 0.000 0.762 43 S HN 0.430 nan 8.310 nan 0.000 0.526 47 E N 1.320 121.518 120.200 -0.002 0.000 2.072 47 E HA -0.035 4.315 4.350 0.000 0.000 0.191 47 E C 2.121 178.761 176.600 0.067 0.000 0.985 47 E CA 0.759 57.178 56.400 0.030 0.000 0.801 47 E CB 0.075 29.797 29.700 0.037 0.000 0.750 47 E HN 0.158 nan 8.360 nan 0.000 0.452 48 L N 0.600 121.867 121.223 0.073 0.000 2.046 48 L HA -0.190 4.150 4.340 0.000 0.000 0.208 48 L C 2.616 179.555 176.870 0.115 0.000 1.077 48 L CA 1.358 56.275 54.840 0.128 0.000 0.747 48 L CB -0.386 41.708 42.059 0.058 0.000 0.896 48 L HN 0.180 nan 8.230 nan 0.000 0.432 49 E N 0.625 120.834 120.200 0.016 0.000 2.049 49 E HA -0.312 4.038 4.350 0.000 0.000 0.198 49 E C 2.034 178.680 176.600 0.076 0.000 1.007 49 E CA 1.900 58.308 56.400 0.014 0.000 0.809 49 E CB -0.051 29.641 29.700 -0.014 0.000 0.749 49 E HN 0.398 nan 8.360 nan 0.000 0.450 50 E N -0.588 119.648 120.200 0.061 0.000 2.051 50 E HA -0.232 4.119 4.350 0.000 0.000 0.192 50 E C 1.752 178.392 176.600 0.068 0.000 0.991 50 E CA 1.331 57.763 56.400 0.053 0.000 0.799 50 E CB 0.083 29.804 29.700 0.036 0.000 0.748 50 E HN 0.023 nan 8.360 nan 0.000 0.449 51 K N 0.042 120.500 120.400 0.096 0.000 2.057 51 K HA -0.116 4.204 4.320 0.000 0.000 0.206 51 K C 1.987 178.601 176.600 0.023 0.000 1.050 51 K CA 0.941 57.260 56.287 0.053 0.000 0.935 51 K CB -0.641 31.895 32.500 0.060 0.000 0.715 51 K HN 0.179 nan 8.250 nan 0.000 0.439 52 F N 1.644 121.544 119.950 -0.083 0.000 2.171 52 F HA -0.178 4.349 4.527 0.000 0.000 0.300 52 F C 2.841 178.600 175.800 -0.069 0.000 1.090 52 F CA 1.389 59.333 58.000 -0.093 0.000 1.293 52 F CB -0.742 38.236 39.000 -0.037 0.000 1.013 52 F HN 0.034 nan 8.300 nan 0.000 0.486 53 S N -0.287 115.494 115.700 0.135 0.000 2.356 53 S HA -0.200 4.270 4.470 0.000 0.000 0.223 53 S C 2.003 176.610 174.600 0.012 0.000 1.032 53 S CA 1.620 59.858 58.200 0.063 0.000 1.005 53 S CB -0.322 62.910 63.200 0.053 0.000 0.867 53 S HN 0.470 nan 8.310 nan 0.000 0.449 54 E N 0.551 120.748 120.200 -0.005 0.000 2.085 54 E HA -0.118 4.232 4.350 0.000 0.000 0.194 54 E C 2.001 178.564 176.600 -0.062 0.000 0.994 54 E CA 1.451 57.834 56.400 -0.029 0.000 0.801 54 E CB -0.274 29.407 29.700 -0.032 0.000 0.743 54 E HN 0.500 nan 8.360 nan 0.000 0.453 55 L N -0.507 120.643 121.223 -0.123 0.000 2.465 55 L HA 0.030 4.370 4.340 0.000 0.000 0.224 55 L C 1.418 178.218 176.870 -0.117 0.000 1.145 55 L CA 0.477 55.211 54.840 -0.177 0.000 0.834 55 L CB -0.253 41.564 42.059 -0.403 0.000 0.944 55 L HN 0.346 nan 8.230 nan 0.000 0.451 56 G N 1.395 110.155 108.800 -0.068 0.000 2.176 56 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 56 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 56 G C 0.164 175.052 174.900 -0.020 0.000 1.024 56 G CA 0.622 45.705 45.100 -0.027 0.000 0.755 56 G HN 0.492 nan 8.290 nan 0.000 0.507 57 I N -2.439 118.110 120.570 -0.037 0.000 2.957 57 I HA 0.933 5.104 4.170 0.000 0.000 0.310 57 I C 0.195 176.426 176.117 0.191 0.000 1.063 57 I CA -0.734 60.571 61.300 0.008 0.000 1.033 57 I CB 2.244 40.166 38.000 -0.130 0.000 1.230 57 I HN 0.336 nan 8.210 nan 0.000 0.447 58 S N 1.788 117.629 115.700 0.236 0.000 2.664 58 S HA 0.635 5.105 4.470 0.000 0.000 0.304 58 S C -2.165 172.716 174.600 0.469 0.000 1.099 58 S CA -1.445 56.946 58.200 0.320 0.000 1.003 58 S CB 1.742 65.039 63.200 0.161 0.000 1.092 58 S HN 0.561 nan 8.310 nan 0.000 0.525 59 P HA -0.062 nan 4.420 nan 0.000 0.217 59 P C 0.462 178.008 177.300 0.411 0.000 1.148 59 P CA 1.141 64.530 63.100 0.481 0.000 0.828 59 P CB -0.053 31.683 31.700 0.060 0.000 0.783 60 D N -0.851 119.688 120.400 0.231 0.000 2.309 60 D HA -0.120 4.520 4.640 0.000 0.000 0.212 60 D C 1.064 177.449 176.300 0.142 0.000 0.968 60 D CA 0.995 55.093 54.000 0.164 0.000 0.882 60 D CB -0.439 40.423 40.800 0.104 0.000 0.918 60 D HN 0.263 nan 8.370 nan 0.000 0.503 61 D N -0.046 120.449 120.400 0.159 0.000 2.349 61 D HA -0.005 4.635 4.640 0.000 0.000 0.215 61 D C 0.762 177.100 176.300 0.063 0.000 1.016 61 D CA -0.067 53.989 54.000 0.094 0.000 0.870 61 D CB 0.823 41.672 40.800 0.081 0.000 0.917 61 D HN 0.158 nan 8.370 nan 0.000 0.524 62 I N 2.197 122.822 120.570 0.092 0.000 2.533 62 I HA -0.036 4.134 4.170 0.000 0.000 0.284 62 I C 1.893 177.948 176.117 -0.103 0.000 1.109 62 I CA 0.484 61.751 61.300 -0.055 0.000 1.412 62 I CB 0.936 38.794 38.000 -0.238 0.000 1.396 62 I HN -0.089 nan 8.210 nan 0.000 0.543 63 T N 1.384 115.847 114.554 -0.151 0.000 3.039 63 T HA 0.174 4.524 4.350 0.000 0.000 0.250 63 T C 0.240 174.838 174.700 -0.169 0.000 1.052 63 T CA 0.027 62.049 62.100 -0.129 0.000 1.125 63 T CB 0.099 68.911 68.868 -0.094 0.000 0.908 63 T HN 0.516 nan 8.240 nan 0.000 0.473 64 D N -0.009 120.245 120.400 -0.243 0.000 2.964 64 D HA 0.618 5.259 4.640 0.000 0.000 0.234 64 D C -1.701 174.372 176.300 -0.378 0.000 1.223 64 D CA -0.537 53.346 54.000 -0.195 0.000 0.889 64 D CB 2.831 43.594 40.800 -0.062 0.000 1.609 64 D HN 0.046 nan 8.370 nan 0.000 0.523 65 V N 2.486 122.143 119.914 -0.428 0.000 2.525 65 V HA 0.484 4.604 4.120 0.000 0.000 0.299 65 V C -0.933 174.836 176.094 -0.542 0.000 1.034 65 V CA -0.650 61.333 62.300 -0.529 0.000 0.863 65 V CB 1.346 32.836 31.823 -0.555 0.000 0.999 65 V HN 0.384 nan 8.190 nan 0.000 0.423 66 L N 5.059 125.937 121.223 -0.575 0.000 2.334 66 L HA 0.684 5.024 4.340 0.000 0.000 0.276 66 L C -0.896 175.689 176.870 -0.476 0.000 1.014 66 L CA -0.133 54.379 54.840 -0.546 0.000 0.815 66 L CB 1.530 43.168 42.059 -0.701 0.000 1.268 66 L HN 0.389 nan 8.230 nan 0.000 0.428 67 F N -0.505 119.478 119.950 0.057 0.000 2.444 67 F HA 0.361 4.888 4.527 0.000 0.000 0.342 67 F C 1.437 177.410 175.800 0.288 0.000 1.121 67 F CA -0.955 57.115 58.000 0.116 0.000 0.997 67 F CB 1.583 40.578 39.000 -0.007 0.000 1.130 67 F HN 0.655 nan 8.300 nan 0.000 0.454 68 T N -1.249 113.611 114.554 0.509 0.000 2.746 68 T HA -0.086 4.264 4.350 0.000 0.000 0.267 68 T C 0.399 175.137 174.700 0.065 0.000 1.039 68 T CA 1.953 64.184 62.100 0.219 0.000 1.142 68 T CB -0.524 68.440 68.868 0.161 0.000 0.866 68 T HN 0.729 nan 8.240 nan 0.000 0.444 69 H N -2.085 116.955 119.070 -0.051 0.000 2.917 69 H HA 0.431 4.987 4.556 0.000 0.000 0.299 69 H C -1.758 173.548 175.328 -0.036 0.000 1.418 69 H CA -1.290 54.729 56.048 -0.049 0.000 1.138 69 H CB 1.075 30.788 29.762 -0.082 0.000 1.830 69 H HN -0.009 nan 8.280 nan 0.000 0.514 70 V N 2.435 122.334 119.914 -0.025 0.000 2.125 70 V HA 0.236 4.356 4.120 0.000 0.000 0.263 70 V C -0.222 176.017 176.094 0.242 0.000 1.365 70 V CA 0.034 62.343 62.300 0.015 0.000 1.276 70 V CB -1.505 30.416 31.823 0.162 0.000 1.350 70 V HN 0.599 nan 8.190 nan 0.000 0.487 71 H N 1.566 120.619 119.070 -0.029 0.000 2.600 71 H HA 0.279 4.836 4.556 0.000 0.000 0.357 71 H C 0.512 175.879 175.328 0.066 0.000 1.106 71 H CA -1.100 55.044 56.048 0.161 0.000 1.193 71 H CB 2.623 32.455 29.762 0.118 0.000 1.594 71 H HN 0.277 nan 8.280 nan 0.000 0.526 72 L N 2.359 123.633 121.223 0.085 0.000 2.079 72 L HA -0.196 4.144 4.340 0.000 0.000 0.210 72 L C 2.032 178.967 176.870 0.108 0.000 1.081 72 L CA 1.851 56.596 54.840 -0.159 0.000 0.752 72 L CB -0.342 41.493 42.059 -0.374 0.000 0.896 72 L HN 0.782 nan 8.230 nan 0.000 0.433 73 D N -2.854 117.687 120.400 0.234 0.000 2.348 73 D HA -0.207 4.433 4.640 0.000 0.000 0.216 73 D C 1.597 178.028 176.300 0.218 0.000 0.970 73 D CA 1.191 55.355 54.000 0.273 0.000 0.889 73 D CB -0.428 40.588 40.800 0.360 0.000 0.912 73 D HN 0.548 nan 8.370 nan 0.000 0.524 74 H N -0.019 119.150 119.070 0.165 0.000 2.604 74 H HA 0.206 4.762 4.556 0.000 0.000 0.273 74 H C 2.071 177.502 175.328 0.171 0.000 0.971 74 H CA 0.679 56.819 56.048 0.152 0.000 1.249 74 H CB 1.185 30.980 29.762 0.054 0.000 1.449 74 H HN 0.281 nan 8.280 nan 0.000 0.512 75 I N -3.039 117.643 120.570 0.187 0.000 4.181 75 I HA 0.058 4.228 4.170 0.000 0.000 0.331 75 I C 1.955 178.161 176.117 0.149 0.000 1.312 75 I CA -0.069 61.269 61.300 0.064 0.000 1.146 75 I CB -0.204 37.587 38.000 -0.350 0.000 1.074 75 I HN -0.146 nan 8.210 nan 0.000 0.402 76 F N 3.665 123.639 119.950 0.040 0.000 2.091 76 F HA -0.217 4.310 4.527 0.000 0.000 0.299 76 F C 2.027 177.865 175.800 0.064 0.000 1.103 76 F CA 1.969 59.965 58.000 -0.006 0.000 1.228 76 F CB -0.352 38.625 39.000 -0.038 0.000 0.984 76 F HN 0.092 nan 8.300 nan 0.000 0.477 77 N N 0.433 119.258 118.700 0.208 0.000 2.573 77 N HA -0.125 4.616 4.740 0.000 0.000 0.187 77 N C 2.009 177.553 175.510 0.058 0.000 1.107 77 N CA 1.024 54.140 53.050 0.110 0.000 0.918 77 N CB -0.651 37.979 38.487 0.239 0.000 0.966 77 N HN 0.488 nan 8.380 nan 0.000 0.448 78 S N 0.170 116.034 115.700 0.273 0.000 2.420 78 S HA -0.167 4.303 4.470 0.000 0.000 0.237 78 S C 2.116 176.852 174.600 0.227 0.000 1.023 78 S CA 1.339 59.847 58.200 0.513 0.000 0.991 78 S CB -0.993 62.597 63.200 0.650 0.000 0.792 78 S HN 0.242 nan 8.310 nan 0.000 0.488 79 V N -0.165 119.681 119.914 -0.113 0.000 2.867 79 V HA 0.038 4.158 4.120 0.000 0.000 0.260 79 V C 2.057 178.029 176.094 -0.203 0.000 1.099 79 V CA 1.425 63.613 62.300 -0.187 0.000 1.122 79 V CB -1.160 30.436 31.823 -0.379 0.000 0.708 79 V HN 0.545 nan 8.190 nan 0.000 0.490 80 L N -1.286 119.683 121.223 -0.425 0.000 2.313 80 L HA 0.196 4.536 4.340 0.000 0.000 0.214 80 L C 0.651 177.206 176.870 -0.525 0.000 1.119 80 L CA 0.686 55.153 54.840 -0.623 0.000 0.809 80 L CB -0.271 41.152 42.059 -1.060 0.000 0.933 80 L HN 0.320 nan 8.230 nan 0.000 0.449 81 F N 0.187 120.241 119.950 0.174 0.000 2.300 81 F HA 0.216 4.743 4.527 0.000 0.000 0.364 81 F C 1.328 177.252 175.800 0.207 0.000 1.090 81 F CA -0.887 57.215 58.000 0.169 0.000 1.200 81 F CB 0.113 39.201 39.000 0.146 0.000 1.493 81 F HN -0.056 nan 8.300 nan 0.000 0.518 82 E N 0.489 120.837 120.200 0.246 0.000 2.358 82 E HA -0.051 4.300 4.350 0.000 0.000 0.195 82 E C 0.607 177.311 176.600 0.172 0.000 1.010 82 E CA 0.567 57.086 56.400 0.199 0.000 0.856 82 E CB 0.199 29.967 29.700 0.114 0.000 0.795 82 E HN 0.495 nan 8.360 nan 0.000 0.504 83 N N 0.500 119.283 118.700 0.138 0.000 2.205 83 N HA 0.126 4.866 4.740 0.000 0.000 0.201 83 N C 0.053 175.559 175.510 -0.007 0.000 1.128 83 N CA 0.054 53.146 53.050 0.069 0.000 0.867 83 N CB 0.872 39.394 38.487 0.058 0.000 0.996 83 N HN 0.005 nan 8.380 nan 0.000 0.503 84 A N 0.417 123.188 122.820 -0.082 0.000 2.302 84 A HA 0.522 4.842 4.320 0.000 0.000 0.285 84 A C 0.283 177.600 177.584 -0.444 0.000 1.105 84 A CA -0.097 51.731 52.037 -0.348 0.000 0.816 84 A CB 0.404 19.006 19.000 -0.663 0.000 1.067 84 A HN 0.052 nan 8.150 nan 0.000 0.489 85 T N 1.968 116.288 114.554 -0.389 0.000 2.806 85 T HA 0.502 4.852 4.350 0.000 0.000 0.290 85 T C -0.745 173.605 174.700 -0.583 0.000 0.966 85 T CA 0.463 62.344 62.100 -0.366 0.000 1.060 85 T CB -0.125 68.592 68.868 -0.252 0.000 0.927 85 T HN 0.312 nan 8.240 nan 0.000 0.485 86 F N 2.348 122.100 119.950 -0.329 0.000 2.421 86 F HA 0.519 5.046 4.527 0.000 0.000 0.337 86 F C -0.308 175.195 175.800 -0.495 0.000 1.105 86 F CA -0.980 56.752 58.000 -0.446 0.000 1.049 86 F CB 1.028 39.676 39.000 -0.587 0.000 1.139 86 F HN 0.475 nan 8.300 nan 0.000 0.479 87 Y N 2.047 122.187 120.300 -0.267 0.000 2.364 87 Y HA 0.707 5.257 4.550 0.000 0.000 0.340 87 Y C -0.378 175.476 175.900 -0.076 0.000 0.975 87 Y CA -1.130 56.887 58.100 -0.138 0.000 1.089 87 Y CB 2.022 40.410 38.460 -0.121 0.000 1.192 87 Y HN 0.422 nan 8.280 nan 0.000 0.454 88 V N 2.772 122.785 119.914 0.165 0.000 3.077 88 V HA 0.273 4.394 4.120 0.000 0.000 0.299 88 V C -1.201 175.020 176.094 0.211 0.000 1.276 88 V CA -0.710 61.707 62.300 0.194 0.000 0.993 88 V CB 2.021 33.868 31.823 0.040 0.000 1.076 88 V HN 0.884 nan 8.190 nan 0.000 0.434 89 H N 3.769 122.931 119.070 0.153 0.000 2.848 89 H HA 0.153 4.709 4.556 0.000 0.000 0.341 89 H C 1.291 176.749 175.328 0.216 0.000 1.060 89 H CA 1.137 57.241 56.048 0.093 0.000 1.444 89 H CB 1.487 31.232 29.762 -0.028 0.000 1.446 89 H HN 0.927 nan 8.280 nan 0.000 0.583 90 E N 2.953 123.081 120.200 -0.120 0.000 2.219 90 E HA -0.172 4.178 4.350 0.000 0.000 0.198 90 E C 1.622 178.352 176.600 0.217 0.000 0.998 90 E CA 1.620 58.065 56.400 0.074 0.000 0.818 90 E CB -0.223 29.420 29.700 -0.094 0.000 0.741 90 E HN 0.440 nan 8.360 nan 0.000 0.477 91 V N -0.375 119.784 119.914 0.408 0.000 3.305 91 V HA -0.163 3.957 4.120 0.000 0.000 0.269 91 V C 2.275 178.516 176.094 0.245 0.000 1.157 91 V CA 1.137 63.599 62.300 0.270 0.000 1.157 91 V CB -1.564 30.398 31.823 0.231 0.000 0.772 91 V HN 0.436 nan 8.190 nan 0.000 0.498 92 Y N 1.699 122.156 120.300 0.261 0.000 2.333 92 Y HA -0.038 4.512 4.550 0.000 0.000 0.290 92 Y C 2.128 178.218 175.900 0.317 0.000 1.144 92 Y CA 1.605 59.896 58.100 0.318 0.000 1.228 92 Y CB -0.586 38.096 38.460 0.370 0.000 0.985 92 Y HN 0.168 nan 8.280 nan 0.000 0.542 93 K N 0.272 120.330 120.400 -0.571 0.000 2.362 93 K HA -0.086 4.234 4.320 0.000 0.000 0.200 93 K C 1.782 178.275 176.600 -0.177 0.000 1.046 93 K CA 1.485 57.464 56.287 -0.514 0.000 0.952 93 K CB -0.312 31.963 32.500 -0.376 0.000 0.753 93 K HN 0.658 nan 8.250 nan 0.000 0.466 94 T N -1.612 112.891 114.554 -0.085 0.000 3.129 94 T HA 0.080 4.431 4.350 0.000 0.000 0.251 94 T C 0.556 175.198 174.700 -0.097 0.000 1.117 94 T CA -0.004 62.059 62.100 -0.061 0.000 1.034 94 T CB 0.124 68.977 68.868 -0.024 0.000 0.968 94 T HN -0.050 nan 8.240 nan 0.000 0.526 95 K N 2.323 122.641 120.400 -0.136 0.000 2.143 95 K HA 0.318 4.638 4.320 0.000 0.000 0.272 95 K C -0.578 175.801 176.600 -0.370 0.000 1.001 95 K CA -0.719 55.367 56.287 -0.334 0.000 0.915 95 K CB 0.757 32.890 32.500 -0.611 0.000 1.047 95 K HN -0.004 nan 8.250 nan 0.000 0.458 96 N N 2.801 121.302 118.700 -0.331 0.000 2.521 96 N HA 0.048 4.788 4.740 0.000 0.000 0.236 96 N C -0.092 175.285 175.510 -0.223 0.000 1.067 96 N CA 0.079 53.014 53.050 -0.193 0.000 0.939 96 N CB 0.187 38.603 38.487 -0.117 0.000 1.201 96 N HN 0.468 nan 8.380 nan 0.000 0.511 97 Y N 2.098 122.439 120.300 0.069 0.000 2.352 97 Y HA 0.004 4.554 4.550 0.000 0.000 0.292 97 Y C 1.880 177.873 175.900 0.155 0.000 1.136 97 Y CA 0.717 58.910 58.100 0.154 0.000 1.227 97 Y CB 0.082 38.631 38.460 0.149 0.000 0.991 97 Y HN 0.496 nan 8.280 nan 0.000 0.545 98 L N -0.383 120.961 121.223 0.201 0.000 2.362 98 L HA -0.175 4.165 4.340 0.000 0.000 0.219 98 L C 2.254 179.183 176.870 0.099 0.000 1.134 98 L CA 1.412 56.337 54.840 0.141 0.000 0.807 98 L CB -0.544 41.570 42.059 0.091 0.000 0.927 98 L HN 0.288 nan 8.230 nan 0.000 0.447 99 S N -1.492 114.234 115.700 0.043 0.000 2.562 99 S HA -0.054 4.416 4.470 0.000 0.000 0.221 99 S C 1.530 176.127 174.600 -0.005 0.000 0.975 99 S CA -0.012 58.180 58.200 -0.013 0.000 0.918 99 S CB -0.460 62.684 63.200 -0.092 0.000 0.772 99 S HN 0.271 nan 8.310 nan 0.000 0.531 100 F N 3.141 123.062 119.950 -0.049 0.000 2.664 100 F HA 0.312 4.839 4.527 0.000 0.000 0.297 100 F C 1.494 177.304 175.800 0.017 0.000 1.164 100 F CA 0.584 58.559 58.000 -0.043 0.000 1.472 100 F CB -0.496 38.452 39.000 -0.087 0.000 1.108 100 F HN 0.542 nan 8.300 nan 0.000 0.596 101 G N -1.270 107.648 108.800 0.196 0.000 2.528 101 G HA2 -0.106 3.854 3.960 0.000 0.000 0.681 101 G HA3 -0.106 3.854 3.960 0.000 0.000 0.681 101 G C 0.461 175.438 174.900 0.128 0.000 1.340 101 G CA -0.493 44.694 45.100 0.145 0.000 0.855 101 G HN -0.004 nan 8.290 nan 0.000 0.649 102 T N 1.214 115.821 114.554 0.089 0.000 2.635 102 T HA -0.155 4.195 4.350 0.000 0.000 0.267 102 T C 2.471 177.221 174.700 0.085 0.000 1.040 102 T CA 1.947 64.092 62.100 0.075 0.000 1.156 102 T CB -0.174 68.727 68.868 0.054 0.000 0.863 102 T HN 0.482 nan 8.240 nan 0.000 0.430 103 I N 0.506 121.126 120.570 0.083 0.000 2.162 103 I HA -0.114 4.057 4.170 0.000 0.000 0.238 103 I C 2.627 178.804 176.117 0.100 0.000 1.076 103 I CA 0.834 62.180 61.300 0.076 0.000 1.353 103 I CB -0.416 37.620 38.000 0.061 0.000 1.063 103 I HN 0.057 nan 8.210 nan 0.000 0.408 104 V N 1.061 121.053 119.914 0.131 0.000 2.343 104 V HA -0.234 3.886 4.120 0.000 0.000 0.247 104 V C 2.560 178.804 176.094 0.249 0.000 1.051 104 V CA 2.194 64.596 62.300 0.170 0.000 1.036 104 V CB -1.500 30.436 31.823 0.189 0.000 0.654 104 V HN 0.609 nan 8.190 nan 0.000 0.451 105 G N -0.237 108.708 108.800 0.243 0.000 2.442 105 G HA2 -0.257 3.704 3.960 0.000 0.000 0.219 105 G HA3 -0.257 3.704 3.960 0.000 0.000 0.219 105 G C 1.750 176.773 174.900 0.204 0.000 1.141 105 G CA 0.772 46.031 45.100 0.264 0.000 0.763 105 G HN 0.449 nan 8.290 nan 0.000 0.554 106 R N -0.306 120.275 120.500 0.135 0.000 2.096 106 R HA 0.017 4.357 4.340 0.000 0.000 0.235 106 R C 2.473 178.809 176.300 0.059 0.000 1.127 106 R CA 0.939 57.088 56.100 0.082 0.000 0.968 106 R CB -0.244 30.090 30.300 0.057 0.000 0.861 106 R HN 0.285 nan 8.270 nan 0.000 0.440 107 I N -0.265 120.345 120.570 0.067 0.000 2.202 107 I HA -0.249 3.921 4.170 0.000 0.000 0.242 107 I C 1.941 178.023 176.117 -0.058 0.000 1.091 107 I CA 1.512 62.818 61.300 0.009 0.000 1.368 107 I CB -1.135 36.863 38.000 -0.003 0.000 1.058 107 I HN 0.112 nan 8.210 nan 0.000 0.410 108 Y N 1.213 121.460 120.300 -0.087 0.000 2.114 108 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 108 Y C 3.183 178.944 175.900 -0.232 0.000 1.165 108 Y CA 2.375 60.367 58.100 -0.179 0.000 1.148 108 Y CB -0.704 37.679 38.460 -0.128 0.000 0.972 108 Y HN 0.146 nan 8.280 nan 0.000 0.504 109 S N -0.150 115.578 115.700 0.048 0.000 2.368 109 S HA -0.226 4.244 4.470 0.000 0.000 0.225 109 S C 1.994 176.504 174.600 -0.150 0.000 1.030 109 S CA 1.698 59.876 58.200 -0.037 0.000 0.999 109 S CB -0.214 63.007 63.200 0.036 0.000 0.844 109 S HN 0.420 nan 8.310 nan 0.000 0.459 110 K N 0.203 120.525 120.400 -0.129 0.000 2.057 110 K HA -0.003 4.317 4.320 0.000 0.000 0.206 110 K C 2.076 178.504 176.600 -0.286 0.000 1.050 110 K CA 1.396 57.585 56.287 -0.164 0.000 0.935 110 K CB -0.345 32.094 32.500 -0.101 0.000 0.715 110 K HN 0.240 nan 8.250 nan 0.000 0.439 111 V N 1.687 121.389 119.914 -0.353 0.000 2.261 111 V HA -0.256 3.864 4.120 0.000 0.000 0.246 111 V C 2.150 177.699 176.094 -0.909 0.000 1.047 111 V CA 1.721 63.713 62.300 -0.512 0.000 1.015 111 V CB -0.368 31.179 31.823 -0.460 0.000 0.642 111 V HN 0.269 nan 8.190 nan 0.000 0.446 112 I N -0.006 119.952 120.570 -1.019 0.000 2.226 112 I HA -0.211 3.959 4.170 0.000 0.000 0.245 112 I C 2.481 177.971 176.117 -1.044 0.000 1.100 112 I CA 1.529 61.878 61.300 -1.586 0.000 1.374 112 I CB -0.390 37.053 38.000 -0.929 0.000 1.057 112 I HN 0.226 nan 8.210 nan 0.000 0.413 113 S N 0.309 115.679 115.700 -0.549 0.000 2.442 113 S HA -0.142 4.329 4.470 0.000 0.000 0.236 113 S C 2.071 176.518 174.600 -0.254 0.000 1.007 113 S CA 1.461 59.482 58.200 -0.298 0.000 0.965 113 S CB -0.310 62.781 63.200 -0.182 0.000 0.773 113 S HN 0.638 nan 8.310 nan 0.000 0.504 114 S N -0.226 115.257 115.700 -0.362 0.000 2.522 114 S HA 0.001 4.471 4.470 0.000 0.000 0.227 114 S C 0.071 174.662 174.600 -0.015 0.000 0.986 114 S CA -0.213 57.883 58.200 -0.174 0.000 0.929 114 S CB -0.316 62.781 63.200 -0.172 0.000 0.769 114 S HN 0.488 nan 8.310 nan 0.000 0.529 115 W N 3.229 124.396 121.300 -0.221 0.000 2.585 115 W HA 0.478 5.138 4.660 0.000 0.000 0.337 115 W C 0.708 177.245 176.519 0.030 0.000 1.226 115 W CA -1.622 55.577 57.345 -0.243 0.000 1.463 115 W CB -0.082 29.156 29.460 -0.371 0.000 1.458 115 W HN 0.183 nan 8.180 nan 0.000 0.458 116 K N 1.876 122.476 120.400 0.334 0.000 2.186 116 K HA -0.043 4.277 4.320 0.000 0.000 0.202 116 K C -0.008 176.716 176.600 0.205 0.000 1.052 116 K CA 0.686 57.105 56.287 0.219 0.000 0.965 116 K CB 0.067 32.667 32.500 0.167 0.000 0.746 116 K HN 0.387 nan 8.250 nan 0.000 0.457 117 N N 0.410 119.263 118.700 0.254 0.000 2.443 117 N HA 0.280 5.020 4.740 0.000 0.000 0.269 117 N C -1.504 174.097 175.510 0.153 0.000 0.985 117 N CA -0.339 52.797 53.050 0.145 0.000 0.921 117 N CB 2.287 40.812 38.487 0.064 0.000 1.195 117 N HN -0.295 nan 8.380 nan 0.000 0.492 118 V N 2.180 122.149 119.914 0.091 0.000 2.656 118 V HA 0.456 4.576 4.120 0.000 0.000 0.307 118 V C -0.393 175.649 176.094 -0.087 0.000 1.051 118 V CA -0.815 61.516 62.300 0.052 0.000 0.893 118 V CB 2.080 34.030 31.823 0.212 0.000 0.999 118 V HN 0.286 nan 8.190 nan 0.000 0.426 119 V N 5.893 125.648 119.914 -0.264 0.000 2.384 119 V HA 0.449 4.569 4.120 0.000 0.000 0.287 119 V C -0.140 175.906 176.094 -0.080 0.000 1.020 119 V CA -0.479 61.671 62.300 -0.249 0.000 0.850 119 V CB 1.588 33.097 31.823 -0.523 0.000 0.987 119 V HN 0.632 nan 8.190 nan 0.000 0.436 120 L N 6.335 127.555 121.223 -0.005 0.000 2.290 120 L HA 0.521 4.861 4.340 0.000 0.000 0.284 120 L C -0.306 176.546 176.870 -0.030 0.000 1.078 120 L CA -0.163 54.696 54.840 0.032 0.000 0.815 120 L CB 0.888 42.979 42.059 0.053 0.000 1.162 120 L HN 0.415 nan 8.230 nan 0.000 0.435 121 L N 3.380 124.568 121.223 -0.058 0.000 2.352 121 L HA 0.430 4.770 4.340 0.000 0.000 0.269 121 L C 0.817 177.441 176.870 -0.410 0.000 1.034 121 L CA -0.551 54.216 54.840 -0.121 0.000 0.806 121 L CB 1.673 43.732 42.059 0.001 0.000 1.244 121 L HN 0.596 nan 8.230 nan 0.000 0.447 122 K N 0.498 120.708 120.400 -0.316 0.000 2.391 122 K HA 0.338 4.658 4.320 0.000 0.000 0.197 122 K C 0.242 176.779 176.600 -0.105 0.000 1.087 122 K CA 0.283 56.349 56.287 -0.368 0.000 1.012 122 K CB 1.088 33.494 32.500 -0.157 0.000 0.925 122 K HN 0.831 nan 8.250 nan 0.000 0.547 123 G N 1.718 110.495 108.800 -0.038 0.000 2.697 123 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 123 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 123 G C -0.277 174.618 174.900 -0.009 0.000 1.179 123 G CA -0.368 44.751 45.100 0.033 0.000 0.765 123 G HN 0.068 nan 8.290 nan 0.000 0.649 124 E N -1.491 118.666 120.200 -0.073 0.000 4.129 124 E HA -0.166 4.184 4.350 0.000 0.000 0.354 124 E C 0.635 177.156 176.600 -0.132 0.000 0.673 124 E CA 1.935 58.267 56.400 -0.115 0.000 1.347 124 E CB -1.287 28.404 29.700 -0.014 0.000 1.722 124 E HN 0.941 nan 8.360 nan 0.000 0.410 125 E N 1.225 121.356 120.200 -0.115 0.000 2.415 125 E HA 0.253 4.603 4.350 0.000 0.000 0.262 125 E C 0.154 176.673 176.600 -0.136 0.000 1.038 125 E CA 0.492 56.829 56.400 -0.105 0.000 0.921 125 E CB 0.512 30.161 29.700 -0.084 0.000 0.950 125 E HN 0.237 nan 8.360 nan 0.000 0.438 126 S N 2.601 118.228 115.700 -0.121 0.000 2.530 126 S HA 0.600 5.070 4.470 0.000 0.000 0.322 126 S C -0.443 174.068 174.600 -0.149 0.000 1.085 126 S CA -0.970 57.158 58.200 -0.120 0.000 1.096 126 S CB 0.346 63.490 63.200 -0.093 0.000 0.988 126 S HN 0.337 nan 8.310 nan 0.000 0.466 127 L N 1.818 122.927 121.223 -0.190 0.000 2.304 127 L HA 0.658 4.998 4.340 0.000 0.000 0.268 127 L C -0.550 176.152 176.870 -0.280 0.000 1.010 127 L CA -1.349 53.251 54.840 -0.400 0.000 0.813 127 L CB 0.326 41.974 42.059 -0.684 0.000 1.315 127 L HN 0.758 nan 8.230 nan 0.000 0.445 128 F N 1.171 121.037 119.950 -0.140 0.000 2.807 128 F HA -0.224 4.304 4.527 0.000 0.000 0.297 128 F C 0.339 176.043 175.800 -0.160 0.000 1.024 128 F CA 0.554 58.468 58.000 -0.144 0.000 1.008 128 F CB -2.191 36.668 39.000 -0.235 0.000 1.142 128 F HN 0.669 nan 8.300 nan 0.000 0.829 129 D N -0.071 120.341 120.400 0.020 0.000 2.708 129 D HA -0.222 4.418 4.640 0.000 0.000 0.236 129 D C 0.738 177.025 176.300 -0.022 0.000 1.146 129 D CA 1.322 55.338 54.000 0.027 0.000 0.662 129 D CB -0.402 40.486 40.800 0.146 0.000 1.059 129 D HN 0.743 nan 8.370 nan 0.000 0.428 130 E N -2.369 117.802 120.200 -0.048 0.000 3.286 130 E HA -0.250 4.100 4.350 0.000 0.000 0.292 130 E C 1.173 177.741 176.600 -0.053 0.000 0.928 130 E CA 0.901 57.272 56.400 -0.048 0.000 0.982 130 E CB -0.964 28.720 29.700 -0.026 0.000 1.500 130 E HN 0.471 nan 8.360 nan 0.000 0.441 131 K N -0.033 120.316 120.400 -0.084 0.000 2.305 131 K HA 0.129 4.449 4.320 0.000 0.000 0.199 131 K C 0.917 177.485 176.600 -0.054 0.000 1.047 131 K CA 0.470 56.689 56.287 -0.113 0.000 0.976 131 K CB 0.732 33.058 32.500 -0.289 0.000 0.765 131 K HN 0.035 nan 8.250 nan 0.000 0.474 132 V N 2.260 122.172 119.914 -0.003 0.000 2.443 132 V HA 0.210 4.330 4.120 0.000 0.000 0.293 132 V C -0.566 175.535 176.094 0.012 0.000 1.021 132 V CA -1.195 61.130 62.300 0.043 0.000 0.848 132 V CB 1.724 33.623 31.823 0.126 0.000 0.998 132 V HN -0.054 nan 8.190 nan 0.000 0.424 133 K N 4.480 124.883 120.400 0.005 0.000 2.213 133 K HA 0.639 4.959 4.320 0.000 0.000 0.270 133 K C -1.032 175.449 176.600 -0.198 0.000 1.002 133 K CA -0.298 55.898 56.287 -0.151 0.000 0.868 133 K CB 1.631 34.007 32.500 -0.207 0.000 1.093 133 K HN 0.411 nan 8.250 nan 0.000 0.454 134 V N 5.722 125.468 119.914 -0.279 0.000 2.439 134 V HA 0.483 4.603 4.120 0.000 0.000 0.282 134 V C -0.736 175.085 176.094 -0.454 0.000 1.039 134 V CA -0.538 61.619 62.300 -0.239 0.000 0.913 134 V CB 0.398 32.179 31.823 -0.069 0.000 0.983 134 V HN 0.591 nan 8.190 nan 0.000 0.460 135 F N 2.390 122.287 119.950 -0.088 0.000 2.507 135 F HA 0.408 4.935 4.527 0.000 0.000 0.325 135 F C 0.341 176.057 175.800 -0.141 0.000 1.116 135 F CA -0.632 57.347 58.000 -0.036 0.000 0.930 135 F CB 1.217 40.267 39.000 0.083 0.000 1.146 135 F HN 0.505 nan 8.300 nan 0.000 0.447 136 H N 2.186 121.238 119.070 -0.030 0.000 2.800 136 H HA 0.279 4.835 4.556 0.000 0.000 0.291 136 H C -0.344 174.695 175.328 -0.482 0.000 1.076 136 H CA -0.116 55.812 56.048 -0.200 0.000 1.452 136 H CB 0.743 30.441 29.762 -0.108 0.000 1.461 136 H HN 0.722 nan 8.280 nan 0.000 0.488 137 T N 3.613 117.770 114.554 -0.661 0.000 3.466 137 T HA 0.193 4.543 4.350 0.000 0.000 0.297 137 T C -2.636 171.266 174.700 -1.329 0.000 1.640 137 T CA -1.789 59.529 62.100 -1.304 0.000 1.631 137 T CB 0.980 69.377 68.868 -0.785 0.000 0.928 137 T HN 0.507 nan 8.240 nan 0.000 0.688 138 P HA 0.204 nan 4.420 nan 0.000 0.220 138 P C -0.736 176.079 177.300 -0.808 0.000 1.778 138 P CA -0.321 62.190 63.100 -0.981 0.000 0.912 138 P CB -0.382 30.770 31.700 -0.913 0.000 1.861 139 W N 0.565 121.740 121.300 -0.209 0.000 1.770 139 W HA 0.267 4.927 4.660 0.000 0.000 0.299 139 W C 0.696 177.142 176.519 -0.121 0.000 0.803 139 W CA -0.271 56.980 57.345 -0.155 0.000 2.429 139 W CB -0.669 28.702 29.460 -0.148 0.000 2.381 139 W HN 0.458 nan 8.180 nan 0.000 0.496 140 H N -0.814 118.172 119.070 -0.140 0.000 1.797 140 H HA 0.311 4.867 4.556 0.000 0.000 0.115 140 H C -0.738 174.543 175.328 -0.079 0.000 1.072 140 H CA 1.023 56.980 56.048 -0.153 0.000 0.424 140 H CB -0.003 29.530 29.762 -0.381 0.000 0.319 140 H HN -0.060 nan 8.280 nan 0.000 0.211 141 A N 0.728 123.463 122.820 -0.143 0.000 2.574 141 A HA 0.493 4.813 4.320 0.000 0.000 0.297 141 A C 0.748 178.307 177.584 -0.041 0.000 1.062 141 A CA -0.205 51.781 52.037 -0.084 0.000 0.686 141 A CB 1.117 20.093 19.000 -0.040 0.000 1.285 141 A HN 0.442 nan 8.150 nan 0.000 0.403 142 R N 1.040 121.528 120.500 -0.021 0.000 2.159 142 R HA -0.128 4.212 4.340 0.000 0.000 0.237 142 R C 0.838 177.152 176.300 0.024 0.000 1.131 142 R CA 1.861 57.945 56.100 -0.026 0.000 0.982 142 R CB -0.026 30.276 30.300 0.002 0.000 0.868 142 R HN 0.705 nan 8.270 nan 0.000 0.453 143 E N 1.325 121.569 120.200 0.074 0.000 2.465 143 E HA -0.066 4.284 4.350 0.000 0.000 0.191 143 E C -0.288 176.351 176.600 0.066 0.000 1.053 143 E CA -0.186 56.255 56.400 0.068 0.000 0.869 143 E CB -0.338 29.530 29.700 0.281 0.000 0.977 143 E HN 0.426 nan 8.360 nan 0.000 0.483 144 H N 1.355 120.396 119.070 -0.047 0.000 2.886 144 H HA 0.255 4.811 4.556 0.000 0.000 0.329 144 H C -0.623 174.641 175.328 -0.107 0.000 1.044 144 H CA 0.316 56.311 56.048 -0.089 0.000 1.456 144 H CB 0.480 30.107 29.762 -0.225 0.000 1.464 144 H HN 0.097 nan 8.280 nan 0.000 0.573 145 L N 3.343 124.273 121.223 -0.489 0.000 2.354 145 L HA 0.320 4.660 4.340 0.000 0.000 0.269 145 L C -0.046 176.456 176.870 -0.614 0.000 1.005 145 L CA -0.747 53.825 54.840 -0.447 0.000 0.819 145 L CB 2.209 43.977 42.059 -0.486 0.000 1.311 145 L HN 0.502 nan 8.230 nan 0.000 0.423 146 S N 0.884 116.304 115.700 -0.466 0.000 2.568 146 S HA 0.773 5.244 4.470 0.000 0.000 0.302 146 S C -1.110 173.269 174.600 -0.368 0.000 1.082 146 S CA -0.475 57.581 58.200 -0.241 0.000 1.009 146 S CB 1.569 64.849 63.200 0.134 0.000 1.069 146 S HN 0.258 nan 8.310 nan 0.000 0.500 147 F N 1.541 121.640 119.950 0.248 0.000 2.518 147 F HA 0.547 5.074 4.527 0.000 0.000 0.323 147 F C -0.542 175.379 175.800 0.202 0.000 1.129 147 F CA -0.857 57.253 58.000 0.183 0.000 0.920 147 F CB 1.260 40.297 39.000 0.062 0.000 1.160 147 F HN 0.293 nan 8.300 nan 0.000 0.440 148 L N 5.193 126.647 121.223 0.385 0.000 2.282 148 L HA 0.677 5.017 4.340 0.000 0.000 0.288 148 L C -1.244 175.719 176.870 0.155 0.000 1.033 148 L CA -0.471 54.536 54.840 0.278 0.000 0.807 148 L CB 0.887 43.185 42.059 0.398 0.000 1.209 148 L HN 0.507 nan 8.230 nan 0.000 0.423 149 L N 3.860 125.134 121.223 0.085 0.000 2.341 149 L HA 0.478 4.818 4.340 0.000 0.000 0.278 149 L C -0.815 176.051 176.870 -0.006 0.000 1.005 149 L CA -0.804 54.046 54.840 0.015 0.000 0.818 149 L CB 1.771 43.816 42.059 -0.024 0.000 1.259 149 L HN 0.485 nan 8.230 nan 0.000 0.418 150 D N 2.380 122.764 120.400 -0.027 0.000 2.479 150 D HA 0.226 4.866 4.640 0.000 0.000 0.218 150 D C -0.170 176.103 176.300 -0.046 0.000 1.131 150 D CA -0.136 53.847 54.000 -0.028 0.000 0.916 150 D CB 0.849 41.636 40.800 -0.022 0.000 1.022 150 D HN 0.596 nan 8.370 nan 0.000 0.515 151 T N 0.349 114.873 114.554 -0.049 0.000 2.925 151 T HA 0.337 4.687 4.350 0.000 0.000 0.285 151 T C 1.025 175.680 174.700 -0.075 0.000 1.021 151 T CA -0.712 61.352 62.100 -0.060 0.000 1.042 151 T CB 2.043 70.871 68.868 -0.066 0.000 1.037 151 T HN 0.132 nan 8.240 nan 0.000 0.481 152 E N 1.584 121.725 120.200 -0.099 0.000 2.072 152 E HA -0.130 4.220 4.350 0.000 0.000 0.190 152 E C 1.860 178.373 176.600 -0.146 0.000 0.982 152 E CA 1.708 57.988 56.400 -0.199 0.000 0.803 152 E CB -0.129 29.370 29.700 -0.334 0.000 0.755 152 E HN 0.781 nan 8.360 nan 0.000 0.453 153 N N -0.188 118.454 118.700 -0.098 0.000 2.405 153 N HA 0.038 4.778 4.740 0.000 0.000 0.175 153 N C 0.824 176.299 175.510 -0.058 0.000 1.051 153 N CA 1.053 54.059 53.050 -0.072 0.000 0.899 153 N CB 0.374 38.830 38.487 -0.051 0.000 1.000 153 N HN 0.161 nan 8.380 nan 0.000 0.451 154 A N -0.527 122.258 122.820 -0.058 0.000 2.585 154 A HA 0.637 4.957 4.320 0.000 0.000 0.266 154 A C 1.098 178.651 177.584 -0.051 0.000 1.178 154 A CA 0.294 52.301 52.037 -0.050 0.000 0.966 154 A CB -0.197 18.773 19.000 -0.049 0.000 1.170 154 A HN 0.535 nan 8.150 nan 0.000 0.558 155 G N 0.564 109.331 108.800 -0.054 0.000 2.547 155 G HA2 -0.301 3.659 3.960 0.000 0.000 0.271 155 G HA3 -0.301 3.659 3.960 0.000 0.000 0.271 155 G C 0.153 175.029 174.900 -0.041 0.000 1.209 155 G CA 0.229 45.301 45.100 -0.047 0.000 0.959 155 G HN 0.796 nan 8.290 nan 0.000 0.563 156 R N -0.103 120.377 120.500 -0.033 0.000 2.210 156 R HA 0.511 4.851 4.340 0.000 0.000 0.338 156 R C -0.564 175.716 176.300 -0.032 0.000 1.062 156 R CA -0.350 55.736 56.100 -0.023 0.000 0.902 156 R CB 0.436 30.726 30.300 -0.016 0.000 1.050 156 R HN 0.445 nan 8.270 nan 0.000 0.461 157 V N 6.343 126.242 119.914 -0.025 0.000 2.448 157 V HA 0.297 4.417 4.120 0.000 0.000 0.295 157 V C -0.629 175.462 176.094 -0.006 0.000 1.025 157 V CA -0.960 61.316 62.300 -0.039 0.000 0.859 157 V CB 1.634 33.430 31.823 -0.046 0.000 0.988 157 V HN 0.583 nan 8.190 nan 0.000 0.431 158 L N 6.512 127.713 121.223 -0.036 0.000 2.265 158 L HA 0.552 4.893 4.340 0.000 0.000 0.289 158 L C -0.353 176.523 176.870 0.011 0.000 1.033 158 L CA -0.063 54.789 54.840 0.020 0.000 0.814 158 L CB 0.942 42.992 42.059 -0.014 0.000 1.203 158 L HN 0.426 nan 8.230 nan 0.000 0.423 159 I N 5.368 126.011 120.570 0.122 0.000 2.329 159 I HA 0.098 4.269 4.170 0.000 0.000 0.295 159 I C 1.657 177.900 176.117 0.210 0.000 1.109 159 I CA 0.109 61.502 61.300 0.155 0.000 1.297 159 I CB 0.094 38.251 38.000 0.262 0.000 1.433 159 I HN 0.789 nan 8.210 nan 0.000 0.509 160 T N 2.460 117.108 114.554 0.157 0.000 2.857 160 T HA 0.132 4.482 4.350 0.000 0.000 0.266 160 T C 1.160 176.045 174.700 0.308 0.000 1.048 160 T CA 0.566 62.808 62.100 0.237 0.000 1.139 160 T CB -0.232 68.772 68.868 0.227 0.000 0.874 160 T HN 0.888 nan 8.240 nan 0.000 0.455 161 G N 1.323 110.309 108.800 0.310 0.000 2.645 161 G HA2 -0.230 3.731 3.960 0.000 0.000 0.246 161 G HA3 -0.230 3.731 3.960 0.000 0.000 0.246 161 G C -0.164 174.915 174.900 0.299 0.000 1.322 161 G CA 0.059 45.402 45.100 0.404 0.000 0.898 161 G HN 0.340 nan 8.290 nan 0.000 0.573 162 D N 0.494 120.994 120.400 0.167 0.000 2.352 162 D HA 0.052 4.692 4.640 0.000 0.000 0.232 162 D C 2.466 178.487 176.300 -0.465 0.000 1.055 162 D CA 0.751 54.571 54.000 -0.300 0.000 0.891 162 D CB -0.243 39.995 40.800 -0.937 0.000 0.897 162 D HN 0.631 nan 8.370 nan 0.000 0.529 163 I N -1.366 118.976 120.570 -0.381 0.000 2.454 163 I HA -0.088 4.082 4.170 0.000 0.000 0.254 163 I C 0.260 176.393 176.117 0.027 0.000 1.156 163 I CA 0.840 62.055 61.300 -0.142 0.000 1.433 163 I CB -0.353 37.640 38.000 -0.011 0.000 1.082 163 I HN -0.119 nan 8.210 nan 0.000 0.432 164 T N -1.561 113.047 114.554 0.089 0.000 3.135 164 T HA 0.428 4.778 4.350 0.000 0.000 0.357 164 T C -2.067 172.709 174.700 0.126 0.000 1.112 164 T CA -1.499 60.679 62.100 0.129 0.000 1.290 164 T CB 1.358 70.394 68.868 0.280 0.000 1.018 164 T HN -0.032 nan 8.240 nan 0.000 0.527 165 P HA -0.008 nan 4.420 nan 0.000 0.221 165 P C 0.076 177.385 177.300 0.015 0.000 1.150 165 P CA 0.940 64.105 63.100 0.108 0.000 0.800 165 P CB 0.042 31.791 31.700 0.082 0.000 0.787 166 N N -2.825 115.712 118.700 -0.272 0.000 3.106 166 N HA 0.218 4.958 4.740 0.000 0.000 0.253 166 N C 0.541 175.425 175.510 -1.042 0.000 1.506 166 N CA -0.977 51.750 53.050 -0.538 0.000 0.876 166 N CB 0.314 38.672 38.487 -0.215 0.000 1.452 166 N HN -0.404 nan 8.380 nan 0.000 0.542 167 R N -0.491 119.432 120.500 -0.961 0.000 2.081 167 R HA 0.146 4.486 4.340 0.000 0.000 0.235 167 R C 1.511 177.361 176.300 -0.750 0.000 1.131 167 R CA 1.300 56.817 56.100 -0.973 0.000 0.960 167 R CB -0.644 29.332 30.300 -0.540 0.000 0.856 167 R HN 0.469 nan 8.270 nan 0.000 0.436 168 L N 0.752 121.778 121.223 -0.328 0.000 2.079 168 L HA -0.197 4.143 4.340 0.000 0.000 0.210 168 L C 2.611 179.441 176.870 -0.067 0.000 1.081 168 L CA 1.759 56.571 54.840 -0.046 0.000 0.752 168 L CB -0.776 41.305 42.059 0.038 0.000 0.896 168 L HN 0.357 nan 8.230 nan 0.000 0.433 169 S N -0.882 114.733 115.700 -0.141 0.000 2.383 169 S HA -0.260 4.210 4.470 0.000 0.000 0.227 169 S C 2.011 176.577 174.600 -0.057 0.000 1.026 169 S CA 0.891 59.049 58.200 -0.070 0.000 0.981 169 S CB -0.790 62.372 63.200 -0.063 0.000 0.818 169 S HN 0.481 nan 8.310 nan 0.000 0.472 170 Y N 1.764 121.903 120.300 -0.268 0.000 2.163 170 Y HA -0.094 4.456 4.550 0.000 0.000 0.288 170 Y C 2.026 177.876 175.900 -0.084 0.000 1.136 170 Y CA 1.246 59.248 58.100 -0.163 0.000 1.147 170 Y CB -0.795 37.562 38.460 -0.171 0.000 0.987 170 Y HN 0.191 nan 8.280 nan 0.000 0.509 171 Y N 0.858 121.052 120.300 -0.177 0.000 2.207 171 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 171 Y C 2.336 178.032 175.900 -0.341 0.000 1.156 171 Y CA 1.262 59.200 58.100 -0.270 0.000 1.182 171 Y CB -1.077 37.326 38.460 -0.095 0.000 0.979 171 Y HN 0.211 nan 8.280 nan 0.000 0.521 172 D N -0.030 120.285 120.400 -0.142 0.000 2.117 172 D HA -0.166 4.474 4.640 0.000 0.000 0.197 172 D C 2.323 178.301 176.300 -0.537 0.000 0.987 172 D CA 1.251 54.996 54.000 -0.425 0.000 0.829 172 D CB -0.474 40.267 40.800 -0.099 0.000 0.961 172 D HN 0.313 nan 8.370 nan 0.000 0.460 173 I N 0.793 121.175 120.570 -0.313 0.000 2.163 173 I HA -0.256 3.915 4.170 0.000 0.000 0.243 173 I C 2.456 178.384 176.117 -0.315 0.000 1.085 173 I CA 0.840 61.977 61.300 -0.272 0.000 1.347 173 I CB -0.113 37.778 38.000 -0.182 0.000 1.044 173 I HN -0.048 nan 8.210 nan 0.000 0.408 174 I N 0.417 120.759 120.570 -0.380 0.000 2.208 174 I HA -0.319 3.851 4.170 0.000 0.000 0.245 174 I C 2.192 178.154 176.117 -0.257 0.000 1.097 174 I CA 1.512 62.627 61.300 -0.309 0.000 1.363 174 I CB -0.347 37.460 38.000 -0.321 0.000 1.051 174 I HN 0.181 nan 8.210 nan 0.000 0.413 175 K N 0.489 120.683 120.400 -0.343 0.000 2.504 175 K HA 0.031 4.351 4.320 0.000 0.000 0.195 175 K C 1.291 177.713 176.600 -0.298 0.000 1.036 175 K CA 0.801 56.893 56.287 -0.326 0.000 0.984 175 K CB 0.076 32.334 32.500 -0.403 0.000 0.788 175 K HN 0.545 nan 8.250 nan 0.000 0.488 176 G N 1.434 110.040 108.800 -0.324 0.000 2.159 176 G HA2 -0.266 3.694 3.960 0.000 0.000 0.227 176 G HA3 -0.266 3.694 3.960 0.000 0.000 0.227 176 G C 0.345 175.200 174.900 -0.075 0.000 0.986 176 G CA 0.358 45.361 45.100 -0.161 0.000 0.651 176 G HN 0.457 nan 8.290 nan 0.000 0.523 177 Y N -0.433 119.842 120.300 -0.042 0.000 2.641 177 Y HA 0.641 5.191 4.550 0.000 0.000 0.248 177 Y C 1.120 176.998 175.900 -0.036 0.000 1.170 177 Y CA -1.038 57.040 58.100 -0.035 0.000 1.201 177 Y CB -0.423 38.021 38.460 -0.026 0.000 1.232 177 Y HN 0.401 nan 8.280 nan 0.000 0.537 178 G N 0.270 109.043 108.800 -0.045 0.000 2.531 178 G HA2 0.280 4.240 3.960 0.000 0.000 0.281 178 G HA3 0.280 4.240 3.960 0.000 0.000 0.281 178 G C -0.651 174.225 174.900 -0.039 0.000 1.382 178 G CA -0.635 44.454 45.100 -0.019 0.000 1.045 178 G HN 0.217 nan 8.290 nan 0.000 0.533 179 S N -1.375 114.291 115.700 -0.057 0.000 2.596 179 S HA -0.000 4.470 4.470 0.000 0.000 0.298 179 S C 1.588 176.088 174.600 -0.166 0.000 1.255 179 S CA -0.457 57.675 58.200 -0.112 0.000 1.083 179 S CB 0.534 63.651 63.200 -0.139 0.000 0.837 179 S HN 0.382 nan 8.310 nan 0.000 0.499 180 V N 5.696 125.509 119.914 -0.170 0.000 2.407 180 V HA -0.159 3.961 4.120 0.000 0.000 0.248 180 V C 2.372 178.294 176.094 -0.287 0.000 1.055 180 V CA 1.908 64.101 62.300 -0.179 0.000 1.049 180 V CB -0.815 30.928 31.823 -0.133 0.000 0.662 180 V HN 0.790 nan 8.190 nan 0.000 0.455 181 Q N -0.252 119.267 119.800 -0.469 0.000 2.079 181 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 181 Q C 2.232 177.658 176.000 -0.957 0.000 0.974 181 Q CA 1.684 56.965 55.803 -0.869 0.000 0.840 181 Q CB -0.583 27.219 28.738 -1.561 0.000 0.898 181 Q HN 0.524 nan 8.270 nan 0.000 0.430 182 V N 0.894 120.404 119.914 -0.673 0.000 2.358 182 V HA -0.223 3.897 4.120 0.000 0.000 0.246 182 V C 2.216 178.252 176.094 -0.096 0.000 1.047 182 V CA 1.649 63.780 62.300 -0.281 0.000 1.035 182 V CB -0.557 31.224 31.823 -0.071 0.000 0.658 182 V HN 0.338 nan 8.190 nan 0.000 0.452 183 K N 0.489 120.804 120.400 -0.142 0.000 2.032 183 K HA -0.245 4.075 4.320 0.000 0.000 0.209 183 K C 2.038 178.580 176.600 -0.096 0.000 1.048 183 K CA 1.985 58.212 56.287 -0.101 0.000 0.927 183 K CB -0.243 32.187 32.500 -0.117 0.000 0.712 183 K HN 0.435 nan 8.250 nan 0.000 0.441 184 N N 0.513 119.137 118.700 -0.127 0.000 2.166 184 N HA -0.171 4.569 4.740 0.000 0.000 0.186 184 N C 1.592 177.080 175.510 -0.037 0.000 1.019 184 N CA 1.007 54.004 53.050 -0.088 0.000 0.856 184 N CB -0.529 37.899 38.487 -0.097 0.000 0.993 184 N HN 0.197 nan 8.380 nan 0.000 0.426 185 F N 1.851 121.696 119.950 -0.176 0.000 2.102 185 F HA -0.043 4.484 4.527 0.000 0.000 0.298 185 F C 2.019 177.751 175.800 -0.113 0.000 1.105 185 F CA 1.068 59.009 58.000 -0.099 0.000 1.239 185 F CB -0.544 38.469 39.000 0.023 0.000 0.991 185 F HN -0.073 nan 8.300 nan 0.000 0.474 186 L N 0.010 121.057 121.223 -0.293 0.000 2.079 186 L HA -0.236 4.104 4.340 0.000 0.000 0.210 186 L C 2.191 178.898 176.870 -0.271 0.000 1.081 186 L CA 1.491 56.128 54.840 -0.338 0.000 0.752 186 L CB -0.919 41.104 42.059 -0.059 0.000 0.896 186 L HN 0.100 nan 8.230 nan 0.000 0.433 187 D N -0.299 119.996 120.400 -0.175 0.000 2.144 187 D HA -0.193 4.447 4.640 0.000 0.000 0.199 187 D C 2.222 178.432 176.300 -0.149 0.000 0.984 187 D CA 0.997 54.921 54.000 -0.127 0.000 0.834 187 D CB -0.137 40.613 40.800 -0.083 0.000 0.955 187 D HN 0.234 nan 8.370 nan 0.000 0.465 188 R N 0.697 121.081 120.500 -0.193 0.000 2.075 188 R HA -0.088 4.253 4.340 0.000 0.000 0.232 188 R C 2.114 178.272 176.300 -0.236 0.000 1.126 188 R CA 0.867 56.867 56.100 -0.167 0.000 0.963 188 R CB -0.217 30.011 30.300 -0.120 0.000 0.858 188 R HN 0.001 nan 8.270 nan 0.000 0.435 189 V N 0.439 120.081 119.914 -0.453 0.000 2.343 189 V HA -0.060 4.060 4.120 0.000 0.000 0.247 189 V C 1.563 177.540 176.094 -0.195 0.000 1.051 189 V CA 1.630 63.683 62.300 -0.411 0.000 1.036 189 V CB -0.944 30.487 31.823 -0.653 0.000 0.654 189 V HN 0.841 nan 8.190 nan 0.000 0.451 190 G N -0.338 108.356 108.800 -0.176 0.000 2.525 190 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 190 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 190 G C 0.049 174.904 174.900 -0.075 0.000 1.238 190 G CA 0.265 45.308 45.100 -0.096 0.000 0.926 190 G HN 0.538 nan 8.290 nan 0.000 0.574 191 R N 0.794 121.267 120.500 -0.045 0.000 2.449 191 R HA 0.463 4.804 4.340 0.000 0.000 0.296 191 R C 0.539 176.816 176.300 -0.038 0.000 1.047 191 R CA 0.613 56.694 56.100 -0.033 0.000 1.018 191 R CB -0.502 29.786 30.300 -0.020 0.000 0.962 191 R HN 0.876 nan 8.270 nan 0.000 0.428 192 I N 0.053 120.597 120.570 -0.043 0.000 2.969 192 I HA 0.353 4.523 4.170 0.000 0.000 0.307 192 I C -0.255 175.832 176.117 -0.049 0.000 1.149 192 I CA -0.983 60.288 61.300 -0.049 0.000 1.008 192 I CB 2.485 40.443 38.000 -0.070 0.000 1.232 192 I HN 0.403 nan 8.210 nan 0.000 0.435 193 D N 1.765 122.135 120.400 -0.051 0.000 2.301 193 D HA 0.224 4.864 4.640 0.000 0.000 0.206 193 D C -0.132 176.127 176.300 -0.069 0.000 0.979 193 D CA 1.252 55.223 54.000 -0.048 0.000 0.874 193 D CB 1.118 41.893 40.800 -0.042 0.000 0.968 193 D HN 0.295 nan 8.370 nan 0.000 0.510 194 L N 0.730 121.894 121.223 -0.098 0.000 2.565 194 L HA 0.312 4.652 4.340 0.000 0.000 0.261 194 L C -1.800 174.940 176.870 -0.216 0.000 0.932 194 L CA -0.408 54.347 54.840 -0.141 0.000 0.878 194 L CB 2.137 44.130 42.059 -0.110 0.000 1.333 194 L HN -0.245 nan 8.230 nan 0.000 0.409 195 L N 5.359 126.368 121.223 -0.356 0.000 2.264 195 L HA 0.593 4.933 4.340 0.000 0.000 0.289 195 L C -0.685 175.740 176.870 -0.742 0.000 1.044 195 L CA -0.739 53.743 54.840 -0.597 0.000 0.807 195 L CB 1.640 43.143 42.059 -0.927 0.000 1.192 195 L HN 0.311 nan 8.230 nan 0.000 0.425 196 V N 4.459 124.051 119.914 -0.536 0.000 2.294 196 V HA 0.317 4.438 4.120 0.000 0.000 0.272 196 V C -0.058 175.839 176.094 -0.328 0.000 1.027 196 V CA -0.466 61.611 62.300 -0.373 0.000 0.823 196 V CB 0.507 32.241 31.823 -0.147 0.000 1.030 196 V HN 0.349 nan 8.190 nan 0.000 0.457 197 F N 6.740 126.671 119.950 -0.032 0.000 2.382 197 F HA 0.405 4.932 4.527 0.000 0.000 0.331 197 F C -0.822 174.951 175.800 -0.045 0.000 1.121 197 F CA -2.323 55.664 58.000 -0.021 0.000 1.183 197 F CB 0.418 39.394 39.000 -0.039 0.000 1.207 197 F HN 0.289 nan 8.300 nan 0.000 0.555 198 P HA -0.094 nan 4.420 nan 0.000 0.231 198 P C 0.210 177.131 177.300 -0.631 0.000 1.168 198 P CA 1.609 64.603 63.100 -0.178 0.000 0.779 198 P CB 0.375 32.080 31.700 0.009 0.000 0.844 199 H N -1.055 118.031 119.070 0.027 0.000 2.767 199 H HA 0.407 4.963 4.556 0.000 0.000 0.235 199 H C -0.590 174.701 175.328 -0.061 0.000 1.256 199 H CA -0.235 55.754 56.048 -0.098 0.000 0.957 199 H CB 0.751 30.447 29.762 -0.111 0.000 2.117 199 H HN 0.158 nan 8.280 nan 0.000 0.602 200 D N -0.064 120.376 120.400 0.066 0.000 2.671 200 D HA 0.405 5.045 4.640 0.000 0.000 0.273 200 D C -0.640 175.749 176.300 0.148 0.000 1.264 200 D CA -0.459 53.595 54.000 0.089 0.000 0.788 200 D CB 1.776 42.589 40.800 0.022 0.000 1.324 200 D HN 0.157 nan 8.370 nan 0.000 0.424 201 A N 1.390 124.294 122.820 0.141 0.000 2.445 201 A HA 0.550 4.870 4.320 0.000 0.000 0.242 201 A C -2.179 175.520 177.584 0.192 0.000 1.075 201 A CA -0.574 51.544 52.037 0.134 0.000 0.777 201 A CB -0.194 18.871 19.000 0.108 0.000 1.013 201 A HN 0.378 nan 8.150 nan 0.000 0.493 202 P HA 0.412 nan 4.420 nan 0.000 0.274 202 P C -1.001 176.302 177.300 0.006 0.000 1.256 202 P CA -0.203 62.877 63.100 -0.032 0.000 0.795 202 P CB 0.753 32.398 31.700 -0.091 0.000 1.038 203 L N 0.444 121.600 121.223 -0.112 0.000 2.431 203 L HA 0.483 4.823 4.340 0.000 0.000 0.266 203 L C -0.489 176.324 176.870 -0.096 0.000 0.978 203 L CA -1.095 53.735 54.840 -0.018 0.000 0.822 203 L CB 1.958 44.084 42.059 0.111 0.000 1.310 203 L HN 0.146 nan 8.230 nan 0.000 0.409 204 K N 6.345 126.731 120.400 -0.023 0.000 2.349 204 K HA 0.411 4.732 4.320 0.000 0.000 0.289 204 K C -2.369 174.240 176.600 0.016 0.000 1.064 204 K CA -1.419 54.855 56.287 -0.021 0.000 0.947 204 K CB 0.416 32.920 32.500 0.005 0.000 1.007 204 K HN 0.344 nan 8.250 nan 0.000 0.478 205 P HA 0.031 nan 4.420 nan 0.000 0.269 205 P C -0.705 176.665 177.300 0.117 0.000 1.215 205 P CA -0.120 63.029 63.100 0.083 0.000 0.780 205 P CB 0.653 32.382 31.700 0.047 0.000 0.898 206 E N 0.000 120.303 120.200 0.171 0.000 2.725 206 E HA 0.000 4.350 4.350 0.000 0.000 0.291 206 E CA 0.000 56.467 56.400 0.112 0.000 0.976 206 E CB 0.000 29.768 29.700 0.113 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440