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 1swz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VAAAVRGILR NAKLKPVYDS LDAVRECALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.787 176.300 -0.856 0.000 1.140 1 M CA 0.000 54.808 55.300 -0.821 0.000 0.988 1 M CB 0.000 31.780 32.600 -1.366 0.000 1.302 2 N N 1.874 120.145 118.700 -0.715 0.000 3.106 2 N HA 0.466 5.205 4.740 -0.001 0.000 0.253 2 N C -0.182 175.179 175.510 -0.250 0.000 1.506 2 N CA -0.724 52.139 53.050 -0.313 0.000 0.876 2 N CB 0.220 38.669 38.487 -0.062 0.000 1.452 2 N HN 0.548 nan 8.380 nan 0.000 0.542 3 I N -0.356 120.169 120.570 -0.075 0.000 2.286 3 I HA 0.047 4.216 4.170 -0.001 0.000 0.248 3 I C 1.060 177.007 176.117 -0.284 0.000 1.115 3 I CA 1.349 62.539 61.300 -0.182 0.000 1.392 3 I CB -0.534 37.311 38.000 -0.257 0.000 1.065 3 I HN 0.594 nan 8.210 nan 0.000 0.418 4 F N 0.962 120.830 119.950 -0.135 0.000 2.113 4 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 4 F C 2.505 178.343 175.800 0.063 0.000 1.103 4 F CA 1.760 59.729 58.000 -0.052 0.000 1.248 4 F CB -0.752 38.195 39.000 -0.088 0.000 0.999 4 F HN 0.088 nan 8.300 nan 0.000 0.475 5 E N -0.112 120.144 120.200 0.093 0.000 2.110 5 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 5 E C 2.200 178.738 176.600 -0.102 0.000 0.988 5 E CA 1.259 57.644 56.400 -0.024 0.000 0.804 5 E CB -0.278 29.339 29.700 -0.139 0.000 0.745 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.653 120.106 119.600 -0.245 0.000 2.067 6 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 6 M C 2.096 178.312 176.300 -0.141 0.000 1.069 6 M CA 1.554 56.627 55.300 -0.378 0.000 1.117 6 M CB 0.003 32.310 32.600 -0.489 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.290 120.875 121.223 -0.097 0.000 2.217 7 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 7 L C 2.599 179.424 176.870 -0.075 0.000 1.107 7 L CA 0.761 55.544 54.840 -0.096 0.000 0.783 7 L CB -0.540 41.383 42.059 -0.227 0.000 0.919 7 L HN 0.325 nan 8.230 nan 0.000 0.442 8 R N 0.958 121.449 120.500 -0.015 0.000 2.081 8 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 8 R C 2.010 178.287 176.300 -0.039 0.000 1.131 8 R CA 1.629 57.667 56.100 -0.103 0.000 0.960 8 R CB -0.555 29.733 30.300 -0.020 0.000 0.856 8 R HN 0.249 nan 8.270 nan 0.000 0.436 9 I N 0.584 121.170 120.570 0.027 0.000 2.179 9 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 9 I C 1.424 177.591 176.117 0.084 0.000 1.088 9 I CA 1.690 63.036 61.300 0.077 0.000 1.357 9 I CB -0.307 37.804 38.000 0.186 0.000 1.051 9 I HN 0.197 nan 8.210 nan 0.000 0.409 10 D N 0.186 120.656 120.400 0.117 0.000 2.224 10 D HA -0.107 4.532 4.640 -0.001 0.000 0.205 10 D C 2.004 178.354 176.300 0.083 0.000 0.965 10 D CA 0.990 55.065 54.000 0.124 0.000 0.852 10 D CB -0.012 40.893 40.800 0.176 0.000 0.947 10 D HN 0.351 nan 8.370 nan 0.000 0.494 11 E N -0.125 120.098 120.200 0.039 0.000 2.447 11 E HA 0.242 4.591 4.350 -0.001 0.000 0.204 11 E C 1.291 177.908 176.600 0.028 0.000 0.977 11 E CA 0.345 56.785 56.400 0.067 0.000 0.950 11 E CB 0.997 30.740 29.700 0.072 0.000 0.975 11 E HN 0.160 nan 8.360 nan 0.000 0.496 12 G N 1.770 110.551 108.800 -0.031 0.000 2.796 12 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.226 12 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.226 12 G C -0.888 173.961 174.900 -0.086 0.000 1.381 12 G CA -0.095 44.968 45.100 -0.062 0.000 0.867 12 G HN 0.179 nan 8.290 nan 0.000 0.552 13 L N 0.167 121.336 121.223 -0.091 0.000 2.439 13 L HA 0.856 5.196 4.340 -0.001 0.000 0.270 13 L C -0.261 176.561 176.870 -0.081 0.000 0.972 13 L CA -0.756 54.040 54.840 -0.073 0.000 0.836 13 L CB 1.626 43.645 42.059 -0.067 0.000 1.255 13 L HN 0.800 nan 8.230 nan 0.000 0.404 14 R N 5.748 126.221 120.500 -0.046 0.000 2.575 14 R HA 0.475 4.814 4.340 -0.001 0.000 0.293 14 R C -0.209 176.124 176.300 0.056 0.000 0.983 14 R CA -0.639 55.426 56.100 -0.058 0.000 0.887 14 R CB 1.957 32.102 30.300 -0.257 0.000 1.184 14 R HN 0.767 nan 8.270 nan 0.000 0.445 15 L N 0.576 121.822 121.223 0.039 0.000 2.607 15 L HA 0.142 4.482 4.340 -0.001 0.000 0.228 15 L C 0.190 177.105 176.870 0.075 0.000 1.123 15 L CA 0.220 55.093 54.840 0.056 0.000 0.890 15 L CB 0.152 42.228 42.059 0.029 0.000 1.103 15 L HN 0.200 nan 8.230 nan 0.000 0.468 16 K N 0.310 120.772 120.400 0.103 0.000 2.318 16 K HA 0.523 4.842 4.320 -0.001 0.000 0.249 16 K C -0.133 176.588 176.600 0.202 0.000 0.942 16 K CA -0.755 55.601 56.287 0.114 0.000 0.808 16 K CB 2.800 35.351 32.500 0.085 0.000 1.189 16 K HN -0.006 nan 8.250 nan 0.000 0.428 17 I N 3.160 123.822 120.570 0.153 0.000 2.826 17 I HA 0.049 4.218 4.170 -0.001 0.000 0.295 17 I C 0.219 176.504 176.117 0.280 0.000 1.213 17 I CA 0.455 61.857 61.300 0.169 0.000 1.436 17 I CB -0.131 37.897 38.000 0.047 0.000 1.348 17 I HN 0.774 nan 8.210 nan 0.000 0.570 18 Y N 4.293 124.691 120.300 0.164 0.000 2.677 18 Y HA 0.631 5.180 4.550 -0.001 0.000 0.334 18 Y C -1.226 174.783 175.900 0.182 0.000 1.154 18 Y CA -1.595 56.600 58.100 0.158 0.000 1.070 18 Y CB 0.963 39.479 38.460 0.093 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.475 19 K N 2.555 123.020 120.400 0.109 0.000 2.183 19 K HA 0.194 4.514 4.320 -0.001 0.000 0.274 19 K C -0.773 175.819 176.600 -0.013 0.000 1.009 19 K CA -0.807 55.428 56.287 -0.085 0.000 0.888 19 K CB 0.965 33.396 32.500 -0.115 0.000 1.078 19 K HN 0.788 nan 8.250 nan 0.000 0.459 20 D N 1.029 121.350 120.400 -0.132 0.000 2.425 20 D HA -0.062 4.577 4.640 -0.001 0.000 0.274 20 D C 1.075 177.383 176.300 0.014 0.000 1.242 20 D CA -0.195 53.828 54.000 0.039 0.000 1.060 20 D CB 0.089 40.898 40.800 0.015 0.000 1.112 20 D HN 0.547 nan 8.370 nan 0.000 0.561 21 T N -2.895 111.685 114.554 0.043 0.000 2.977 21 T HA -0.114 4.235 4.350 -0.001 0.000 0.271 21 T C 1.050 175.703 174.700 -0.079 0.000 1.105 21 T CA 0.865 62.967 62.100 0.003 0.000 1.116 21 T CB -0.190 68.699 68.868 0.035 0.000 0.878 21 T HN 0.381 nan 8.240 nan 0.000 0.509 22 E N 0.857 120.961 120.200 -0.160 0.000 2.479 22 E HA 0.248 4.597 4.350 -0.001 0.000 0.193 22 E C 1.565 177.777 176.600 -0.647 0.000 1.049 22 E CA 0.495 56.669 56.400 -0.377 0.000 0.870 22 E CB 0.107 29.559 29.700 -0.414 0.000 0.944 22 E HN 0.739 nan 8.360 nan 0.000 0.492 23 G N 1.257 109.803 108.800 -0.423 0.000 2.136 23 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.242 23 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.242 23 G C -0.317 174.329 174.900 -0.423 0.000 0.989 23 G CA 0.014 44.878 45.100 -0.393 0.000 0.682 23 G HN 0.136 nan 8.290 nan 0.000 0.522 24 Y N -0.327 119.844 120.300 -0.215 0.000 2.361 24 Y HA 0.638 5.187 4.550 -0.001 0.000 0.332 24 Y C 0.673 176.411 175.900 -0.270 0.000 1.101 24 Y CA -2.234 55.712 58.100 -0.256 0.000 1.137 24 Y CB 0.550 38.928 38.460 -0.138 0.000 1.207 24 Y HN 0.158 nan 8.280 nan 0.000 0.463 25 Y N 1.437 121.772 120.300 0.058 0.000 2.620 25 Y HA 0.280 4.829 4.550 -0.001 0.000 0.330 25 Y C 0.702 176.520 175.900 -0.137 0.000 1.186 25 Y CA 0.206 58.267 58.100 -0.066 0.000 1.467 25 Y CB 0.225 38.672 38.460 -0.021 0.000 1.262 25 Y HN 0.493 nan 8.280 nan 0.000 0.550 26 T N 4.516 118.990 114.554 -0.132 0.000 2.864 26 T HA 0.703 5.052 4.350 -0.001 0.000 0.299 26 T C -1.199 173.389 174.700 -0.187 0.000 1.166 26 T CA -0.694 61.253 62.100 -0.255 0.000 1.007 26 T CB 2.029 70.575 68.868 -0.537 0.000 1.219 26 T HN 0.534 nan 8.240 nan 0.000 0.506 27 I N -0.391 120.224 120.570 0.075 0.000 3.181 27 I HA 0.600 4.769 4.170 -0.001 0.000 0.311 27 I C 0.583 176.879 176.117 0.298 0.000 1.287 27 I CA 0.289 61.739 61.300 0.250 0.000 0.958 27 I CB 1.696 39.805 38.000 0.181 0.000 1.294 27 I HN 0.914 nan 8.210 nan 0.000 0.467 28 G N 3.804 112.756 108.800 0.254 0.000 2.531 28 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.274 28 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.274 28 G C -0.220 174.763 174.900 0.138 0.000 1.159 28 G CA 0.268 45.466 45.100 0.163 0.000 0.969 28 G HN 0.720 nan 8.290 nan 0.000 0.554 29 I N 2.619 123.230 120.570 0.068 0.000 2.417 29 I HA 0.479 4.648 4.170 -0.001 0.000 0.283 29 I C 1.359 177.578 176.117 0.169 0.000 1.121 29 I CA 0.675 61.916 61.300 -0.099 0.000 1.211 29 I CB 0.328 37.904 38.000 -0.708 0.000 1.492 29 I HN 1.826 nan 8.210 nan 0.000 0.522 30 G N 3.117 112.089 108.800 0.286 0.000 2.249 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.273 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.273 30 G C 0.125 175.187 174.900 0.271 0.000 1.036 30 G CA 0.073 45.400 45.100 0.377 0.000 0.824 30 G HN 0.773 nan 8.290 nan 0.000 0.504 31 H N -0.336 118.824 119.070 0.149 0.000 2.911 31 H HA 0.518 5.074 4.556 -0.001 0.000 0.273 31 H C 0.663 175.990 175.328 -0.002 0.000 1.157 31 H CA -0.913 55.166 56.048 0.053 0.000 1.402 31 H CB 0.355 30.171 29.762 0.089 0.000 1.463 31 H HN 0.320 nan 8.280 nan 0.000 0.475 32 L N 5.696 126.670 121.223 -0.414 0.000 2.513 32 L HA 0.027 4.366 4.340 -0.001 0.000 0.272 32 L C -0.054 176.599 176.870 -0.362 0.000 1.187 32 L CA 0.584 55.245 54.840 -0.300 0.000 0.895 32 L CB 0.171 42.078 42.059 -0.253 0.000 1.147 32 L HN 0.871 nan 8.230 nan 0.000 0.483 33 L N 3.161 124.311 121.223 -0.120 0.000 2.253 33 L HA 0.241 4.580 4.340 -0.001 0.000 0.205 33 L C 0.800 177.645 176.870 -0.041 0.000 1.078 33 L CA 0.739 55.562 54.840 -0.028 0.000 0.805 33 L CB 0.015 42.112 42.059 0.064 0.000 0.963 33 L HN 0.816 nan 8.230 nan 0.000 0.459 34 T N -2.028 112.501 114.554 -0.041 0.000 2.831 34 T HA 0.164 4.514 4.350 -0.001 0.000 0.333 34 T C -0.545 174.066 174.700 -0.149 0.000 1.684 34 T CA -0.645 61.413 62.100 -0.070 0.000 1.049 34 T CB 1.358 70.229 68.868 0.006 0.000 1.518 34 T HN -0.036 nan 8.240 nan 0.000 0.491 35 K N 0.948 121.178 120.400 -0.283 0.000 2.404 35 K HA 0.220 4.539 4.320 -0.001 0.000 0.194 35 K C 0.857 177.378 176.600 -0.133 0.000 1.023 35 K CA -0.110 55.865 56.287 -0.521 0.000 1.094 35 K CB 0.373 32.424 32.500 -0.747 0.000 0.841 35 K HN 0.444 nan 8.250 nan 0.000 0.523 36 S N 2.341 118.030 115.700 -0.018 0.000 2.560 36 S HA 0.059 4.529 4.470 -0.001 0.000 0.284 36 S C -1.484 173.213 174.600 0.161 0.000 1.327 36 S CA -1.282 56.957 58.200 0.065 0.000 1.055 36 S CB 0.661 63.901 63.200 0.065 0.000 0.868 36 S HN 0.079 nan 8.310 nan 0.000 0.506 37 P HA 0.046 nan 4.420 nan 0.000 0.245 37 P C -0.002 177.468 177.300 0.284 0.000 1.212 37 P CA 0.134 63.333 63.100 0.165 0.000 0.774 37 P CB -0.019 31.737 31.700 0.094 0.000 0.999 38 S N 0.510 116.350 115.700 0.233 0.000 2.430 38 S HA 0.186 4.656 4.470 -0.001 0.000 0.289 38 S C 1.056 175.696 174.600 0.066 0.000 1.143 38 S CA -0.757 57.530 58.200 0.145 0.000 1.067 38 S CB 0.193 63.433 63.200 0.067 0.000 0.964 38 S HN -0.125 nan 8.310 nan 0.000 0.485 39 L N 6.145 127.330 121.223 -0.064 0.000 2.079 39 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 39 L C 1.870 178.583 176.870 -0.262 0.000 1.081 39 L CA 1.924 56.490 54.840 -0.457 0.000 0.752 39 L CB -0.911 40.946 42.059 -0.336 0.000 0.896 39 L HN 0.669 nan 8.230 nan 0.000 0.433 40 N N 0.259 118.890 118.700 -0.116 0.000 2.104 40 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 40 N C 1.852 177.325 175.510 -0.063 0.000 1.024 40 N CA 1.637 54.641 53.050 -0.075 0.000 0.853 40 N CB -0.541 37.924 38.487 -0.037 0.000 1.008 40 N HN 0.551 nan 8.380 nan 0.000 0.424 41 A N 0.800 123.594 122.820 -0.042 0.000 1.902 41 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 41 A C 2.359 179.924 177.584 -0.032 0.000 1.181 41 A CA 1.932 53.957 52.037 -0.020 0.000 0.623 41 A CB -0.799 18.208 19.000 0.011 0.000 0.818 41 A HN 0.326 nan 8.150 nan 0.000 0.443 42 A N -0.189 122.586 122.820 -0.075 0.000 1.898 42 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 42 A C 2.099 179.634 177.584 -0.081 0.000 1.181 42 A CA 1.762 53.749 52.037 -0.083 0.000 0.620 42 A CB -0.406 18.445 19.000 -0.250 0.000 0.819 42 A HN 0.541 nan 8.150 nan 0.000 0.442 43 K N -0.454 119.877 120.400 -0.114 0.000 2.097 43 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 43 K C 2.412 178.990 176.600 -0.036 0.000 1.049 43 K CA 1.330 57.575 56.287 -0.072 0.000 0.933 43 K CB -0.210 32.246 32.500 -0.075 0.000 0.717 43 K HN 0.429 nan 8.250 nan 0.000 0.442 44 S N 0.867 116.548 115.700 -0.032 0.000 2.368 44 S HA -0.143 4.327 4.470 -0.001 0.000 0.224 44 S C 1.784 176.382 174.600 -0.004 0.000 1.029 44 S CA 1.130 59.321 58.200 -0.015 0.000 0.988 44 S CB -0.077 63.114 63.200 -0.014 0.000 0.838 44 S HN 0.193 nan 8.310 nan 0.000 0.462 45 E N 0.975 121.176 120.200 0.001 0.000 2.085 45 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 45 E C 2.073 178.694 176.600 0.035 0.000 0.994 45 E CA 0.916 57.329 56.400 0.021 0.000 0.801 45 E CB -0.692 29.025 29.700 0.027 0.000 0.743 45 E HN 0.465 nan 8.360 nan 0.000 0.453 46 L N 1.909 123.149 121.223 0.028 0.000 2.012 46 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 46 L C 1.581 178.456 176.870 0.009 0.000 1.073 46 L CA 1.999 56.856 54.840 0.028 0.000 0.748 46 L CB -0.581 41.490 42.059 0.020 0.000 0.891 46 L HN -0.082 nan 8.230 nan 0.000 0.431 47 D N -0.422 119.979 120.400 0.002 0.000 2.144 47 D HA -0.222 4.418 4.640 -0.001 0.000 0.199 47 D C 2.137 178.437 176.300 -0.000 0.000 0.984 47 D CA 1.465 55.465 54.000 -0.002 0.000 0.834 47 D CB -0.106 40.691 40.800 -0.004 0.000 0.955 47 D HN 0.461 nan 8.370 nan 0.000 0.465 48 K N 0.707 121.109 120.400 0.004 0.000 2.097 48 K HA -0.047 4.272 4.320 -0.001 0.000 0.205 48 K C 1.948 178.552 176.600 0.007 0.000 1.050 48 K CA 1.227 57.517 56.287 0.006 0.000 0.938 48 K CB -0.000 32.505 32.500 0.010 0.000 0.718 48 K HN 0.012 nan 8.250 nan 0.000 0.442 49 A N 1.175 124.001 122.820 0.009 0.000 1.930 49 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 49 A C 1.952 179.519 177.584 -0.028 0.000 1.175 49 A CA 1.153 53.187 52.037 -0.006 0.000 0.627 49 A CB -0.252 18.737 19.000 -0.018 0.000 0.815 49 A HN 0.330 nan 8.150 nan 0.000 0.443 50 I N -1.642 118.913 120.570 -0.024 0.000 3.228 50 I HA 0.135 4.304 4.170 -0.001 0.000 0.279 50 I C 1.720 177.831 176.117 -0.011 0.000 1.221 50 I CA 1.291 62.578 61.300 -0.022 0.000 1.458 50 I CB -1.272 36.717 38.000 -0.019 0.000 1.105 50 I HN 0.510 nan 8.210 nan 0.000 0.445 51 G N 3.015 111.811 108.800 -0.007 0.000 2.149 51 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.235 51 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.235 51 G C 0.285 175.183 174.900 -0.003 0.000 1.018 51 G CA 0.381 45.479 45.100 -0.004 0.000 0.728 51 G HN 0.613 nan 8.290 nan 0.000 0.508 52 R N -1.924 118.574 120.500 -0.004 0.000 2.629 52 R HA 0.484 4.823 4.340 -0.001 0.000 0.266 52 R C -0.985 175.313 176.300 -0.003 0.000 1.051 52 R CA -1.160 54.939 56.100 -0.003 0.000 0.895 52 R CB 0.423 30.721 30.300 -0.002 0.000 1.246 52 R HN -0.054 nan 8.270 nan 0.000 0.459 53 N N 1.419 120.117 118.700 -0.003 0.000 2.400 53 N HA 0.059 4.798 4.740 -0.001 0.000 0.278 53 N C 0.119 175.627 175.510 -0.004 0.000 1.247 53 N CA -0.059 52.988 53.050 -0.004 0.000 0.970 53 N CB 0.489 38.973 38.487 -0.004 0.000 1.312 53 N HN 0.542 nan 8.380 nan 0.000 0.488 54 C N 0.970 120.268 119.300 -0.003 0.000 2.495 54 C HA 0.066 4.525 4.460 -0.001 0.000 0.275 54 C C 1.382 176.371 174.990 -0.002 0.000 1.392 54 C CA -0.421 58.596 59.018 -0.001 0.000 1.766 54 C CB -1.293 26.448 27.740 0.002 0.000 1.933 54 C HN 0.777 nan 8.230 nan 0.000 0.519 55 N N 0.160 118.856 118.700 -0.007 0.000 2.727 55 N HA -0.151 4.588 4.740 -0.001 0.000 0.249 55 N C 0.768 176.273 175.510 -0.008 0.000 1.048 55 N CA 1.296 54.341 53.050 -0.010 0.000 0.714 55 N CB -1.286 37.197 38.487 -0.005 0.000 0.959 55 N HN 0.840 nan 8.380 nan 0.000 0.544 56 G N -2.439 106.355 108.800 -0.010 0.000 2.168 56 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.257 56 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.257 56 G C -0.096 174.817 174.900 0.020 0.000 0.997 56 G CA 0.513 45.610 45.100 -0.004 0.000 0.708 56 G HN 0.832 nan 8.290 nan 0.000 0.520 57 V N 1.479 121.404 119.914 0.019 0.000 2.638 57 V HA 0.773 4.892 4.120 -0.001 0.000 0.306 57 V C 0.472 176.580 176.094 0.023 0.000 1.052 57 V CA -0.452 61.864 62.300 0.027 0.000 0.885 57 V CB 1.897 33.732 31.823 0.020 0.000 0.999 57 V HN 0.679 nan 8.190 nan 0.000 0.424 58 I N 1.063 121.651 120.570 0.029 0.000 3.108 58 I HA 0.875 5.044 4.170 -0.001 0.000 0.312 58 I C 0.260 176.390 176.117 0.021 0.000 1.095 58 I CA -0.652 60.662 61.300 0.022 0.000 1.000 58 I CB 2.546 40.560 38.000 0.024 0.000 1.229 58 I HN 0.645 nan 8.210 nan 0.000 0.454 59 T N -1.029 113.534 114.554 0.016 0.000 2.874 59 T HA 0.276 4.625 4.350 -0.001 0.000 0.281 59 T C 0.781 175.492 174.700 0.019 0.000 0.994 59 T CA -0.465 61.644 62.100 0.015 0.000 1.015 59 T CB 1.761 70.635 68.868 0.010 0.000 1.028 59 T HN 0.908 nan 8.240 nan 0.000 0.523 60 K N 0.210 120.619 120.400 0.016 0.000 2.063 60 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 60 K C 1.446 178.063 176.600 0.028 0.000 1.048 60 K CA 1.834 58.133 56.287 0.020 0.000 0.928 60 K CB -0.338 32.169 32.500 0.012 0.000 0.713 60 K HN 0.618 nan 8.250 nan 0.000 0.442 61 D N 0.780 121.192 120.400 0.021 0.000 2.123 61 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 61 D C 1.697 178.015 176.300 0.030 0.000 0.992 61 D CA 1.253 55.267 54.000 0.023 0.000 0.833 61 D CB -0.041 40.767 40.800 0.012 0.000 0.954 61 D HN 0.380 nan 8.370 nan 0.000 0.455 62 E N 0.365 120.579 120.200 0.024 0.000 2.077 62 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 62 E C 2.118 178.737 176.600 0.032 0.000 0.989 62 E CA 0.978 57.390 56.400 0.019 0.000 0.800 62 E CB -0.066 29.639 29.700 0.009 0.000 0.746 62 E HN 0.200 nan 8.360 nan 0.000 0.452 63 A N 1.457 124.304 122.820 0.044 0.000 1.908 63 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 63 A C 1.931 179.593 177.584 0.130 0.000 1.181 63 A CA 1.644 53.722 52.037 0.069 0.000 0.627 63 A CB -0.462 18.572 19.000 0.056 0.000 0.818 63 A HN 0.177 nan 8.150 nan 0.000 0.445 64 E N -0.706 119.573 120.200 0.131 0.000 2.150 64 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 64 E C 2.074 178.795 176.600 0.202 0.000 0.985 64 E CA 1.225 57.753 56.400 0.214 0.000 0.814 64 E CB -0.087 29.694 29.700 0.136 0.000 0.752 64 E HN 0.691 nan 8.360 nan 0.000 0.466 65 K N 1.095 121.564 120.400 0.114 0.000 2.057 65 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 65 K C 2.105 178.768 176.600 0.105 0.000 1.050 65 K CA 0.774 57.112 56.287 0.085 0.000 0.935 65 K CB -0.003 32.519 32.500 0.038 0.000 0.715 65 K HN 0.067 nan 8.250 nan 0.000 0.439 66 L N 0.368 121.639 121.223 0.081 0.000 2.042 66 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 66 L C 2.495 179.519 176.870 0.257 0.000 1.076 66 L CA 1.026 55.895 54.840 0.048 0.000 0.749 66 L CB -0.560 41.396 42.059 -0.171 0.000 0.893 66 L HN 0.213 nan 8.230 nan 0.000 0.432 67 F N 1.310 121.359 119.950 0.165 0.000 2.134 67 F HA -0.209 4.318 4.527 -0.001 0.000 0.299 67 F C 2.148 178.140 175.800 0.319 0.000 1.097 67 F CA 1.674 59.843 58.000 0.282 0.000 1.264 67 F CB -0.692 38.464 39.000 0.260 0.000 1.001 67 F HN 0.090 nan 8.300 nan 0.000 0.479 68 N N -0.327 118.526 118.700 0.255 0.000 2.069 68 N HA -0.243 4.496 4.740 -0.001 0.000 0.191 68 N C 1.861 177.453 175.510 0.136 0.000 1.031 68 N CA 1.686 54.843 53.050 0.178 0.000 0.852 68 N CB -0.176 38.371 38.487 0.099 0.000 1.018 68 N HN 0.450 nan 8.380 nan 0.000 0.423 69 Q N 0.191 120.068 119.800 0.128 0.000 2.050 69 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 69 Q C 1.150 177.216 176.000 0.110 0.000 0.980 69 Q CA 1.227 57.090 55.803 0.099 0.000 0.840 69 Q CB 0.025 28.813 28.738 0.082 0.000 0.898 69 Q HN 0.419 nan 8.270 nan 0.000 0.424 70 D N -0.103 120.405 120.400 0.180 0.000 2.117 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 70 D C 2.014 178.420 176.300 0.176 0.000 0.982 70 D CA 0.880 54.990 54.000 0.183 0.000 0.828 70 D CB -0.171 40.797 40.800 0.279 0.000 0.967 70 D HN 0.044 nan 8.370 nan 0.000 0.464 71 V N 1.527 121.511 119.914 0.117 0.000 2.295 71 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 71 V C 2.565 178.635 176.094 -0.041 0.000 1.049 71 V CA 1.807 64.065 62.300 -0.070 0.000 1.024 71 V CB -0.876 30.601 31.823 -0.577 0.000 0.648 71 V HN 0.179 nan 8.190 nan 0.000 0.447 72 A N 0.113 122.936 122.820 0.005 0.000 1.883 72 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 72 A C 2.401 179.984 177.584 -0.001 0.000 1.186 72 A CA 2.327 54.374 52.037 0.016 0.000 0.624 72 A CB -0.840 18.185 19.000 0.042 0.000 0.822 72 A HN 0.596 nan 8.150 nan 0.000 0.444 73 A N -0.472 122.356 122.820 0.012 0.000 1.969 73 A HA 0.245 4.564 4.320 -0.001 0.000 0.218 73 A C 2.448 180.020 177.584 -0.021 0.000 1.169 73 A CA 1.817 53.852 52.037 -0.003 0.000 0.635 73 A CB -0.848 18.157 19.000 0.007 0.000 0.810 73 A HN 1.009 nan 8.150 nan 0.000 0.445 74 A N -0.427 122.390 122.820 -0.005 0.000 1.877 74 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 74 A C 2.217 179.763 177.584 -0.064 0.000 1.186 74 A CA 1.759 53.790 52.037 -0.011 0.000 0.620 74 A CB -0.923 18.114 19.000 0.062 0.000 0.822 74 A HN 0.358 nan 8.150 nan 0.000 0.443 75 V N -0.092 119.772 119.914 -0.084 0.000 2.295 75 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 75 V C 2.684 178.658 176.094 -0.199 0.000 1.049 75 V CA 2.415 64.609 62.300 -0.176 0.000 1.024 75 V CB -0.785 30.967 31.823 -0.118 0.000 0.648 75 V HN 0.603 nan 8.190 nan 0.000 0.447 76 R N 0.878 121.310 120.500 -0.113 0.000 2.081 76 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 76 R C 2.238 178.481 176.300 -0.095 0.000 1.131 76 R CA 1.759 57.803 56.100 -0.093 0.000 0.960 76 R CB -1.189 29.081 30.300 -0.050 0.000 0.856 76 R HN 0.489 nan 8.270 nan 0.000 0.436 77 G N 0.183 108.933 108.800 -0.083 0.000 2.402 77 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 77 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 77 G C 1.514 176.362 174.900 -0.087 0.000 1.162 77 G CA 0.898 45.956 45.100 -0.070 0.000 0.777 77 G HN 0.328 nan 8.290 nan 0.000 0.539 78 I N 0.475 120.969 120.570 -0.128 0.000 2.151 78 I HA -0.175 3.994 4.170 -0.001 0.000 0.243 78 I C 2.529 178.551 176.117 -0.157 0.000 1.080 78 I CA 0.917 62.126 61.300 -0.151 0.000 1.339 78 I CB -0.128 37.722 38.000 -0.250 0.000 1.039 78 I HN 0.116 nan 8.210 nan 0.000 0.409 79 L N -0.127 120.974 121.223 -0.205 0.000 2.465 79 L HA -0.089 4.250 4.340 -0.001 0.000 0.224 79 L C 2.104 178.931 176.870 -0.071 0.000 1.145 79 L CA 0.794 55.547 54.840 -0.145 0.000 0.834 79 L CB -0.364 41.599 42.059 -0.160 0.000 0.944 79 L HN 0.172 nan 8.230 nan 0.000 0.451 80 R N -0.703 119.759 120.500 -0.063 0.000 2.362 80 R HA 0.091 4.430 4.340 -0.001 0.000 0.227 80 R C 0.495 176.778 176.300 -0.028 0.000 0.905 80 R CA -0.160 55.917 56.100 -0.038 0.000 1.067 80 R CB 0.147 30.426 30.300 -0.035 0.000 1.078 80 R HN 0.148 nan 8.270 nan 0.000 0.516 81 N N 0.484 119.166 118.700 -0.030 0.000 2.425 81 N HA 0.128 4.867 4.740 -0.001 0.000 0.268 81 N C 0.372 175.879 175.510 -0.005 0.000 0.991 81 N CA 0.032 53.072 53.050 -0.017 0.000 0.931 81 N CB 1.795 40.271 38.487 -0.020 0.000 1.130 81 N HN 0.026 nan 8.380 nan 0.000 0.493 82 A N 4.438 127.258 122.820 0.000 0.000 2.019 82 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 82 A C 1.836 179.428 177.584 0.013 0.000 1.164 82 A CA 1.158 53.199 52.037 0.006 0.000 0.644 82 A CB -0.037 18.966 19.000 0.005 0.000 0.805 82 A HN 0.628 nan 8.150 nan 0.000 0.449 83 K N -0.235 120.174 120.400 0.014 0.000 2.098 83 K HA 0.159 4.478 4.320 -0.001 0.000 0.203 83 K C 1.747 178.365 176.600 0.030 0.000 1.051 83 K CA 0.927 57.227 56.287 0.021 0.000 0.957 83 K CB -0.574 31.939 32.500 0.022 0.000 0.738 83 K HN 0.540 nan 8.250 nan 0.000 0.447 84 L N 0.696 121.936 121.223 0.028 0.000 2.249 84 L HA 0.073 4.412 4.340 -0.001 0.000 0.207 84 L C 2.549 179.464 176.870 0.075 0.000 1.090 84 L CA 0.503 55.371 54.840 0.046 0.000 0.802 84 L CB -0.282 41.792 42.059 0.025 0.000 0.947 84 L HN 0.123 nan 8.230 nan 0.000 0.453 85 K N 0.973 121.401 120.400 0.047 0.000 2.009 85 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 85 K C -0.524 176.145 176.600 0.115 0.000 1.049 85 K CA 1.711 58.037 56.287 0.065 0.000 0.929 85 K CB -0.794 31.722 32.500 0.026 0.000 0.714 85 K HN 0.167 nan 8.250 nan 0.000 0.440 86 P HA -0.112 nan 4.420 nan 0.000 0.217 86 P C 1.577 178.931 177.300 0.090 0.000 1.150 86 P CA 1.058 64.203 63.100 0.074 0.000 0.832 86 P CB -0.044 31.683 31.700 0.045 0.000 0.787 87 V N -0.720 119.252 119.914 0.097 0.000 2.307 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 87 V C 2.607 178.789 176.094 0.146 0.000 1.045 87 V CA 1.746 64.106 62.300 0.100 0.000 1.024 87 V CB -1.630 30.244 31.823 0.085 0.000 0.651 87 V HN -0.029 nan 8.190 nan 0.000 0.449 88 Y N 1.542 121.875 120.300 0.055 0.000 2.081 88 Y HA -0.303 4.245 4.550 -0.003 0.000 0.280 88 Y C 2.437 178.369 175.900 0.054 0.000 1.163 88 Y CA 2.281 60.416 58.100 0.058 0.000 1.135 88 Y CB -0.323 38.160 38.460 0.039 0.000 0.970 88 Y HN 0.294 nan 8.280 nan 0.000 0.498 89 D N -0.805 119.723 120.400 0.212 0.000 2.219 89 D HA -0.148 4.491 4.640 -0.001 0.000 0.205 89 D C 2.385 178.703 176.300 0.030 0.000 0.970 89 D CA 1.487 55.554 54.000 0.112 0.000 0.851 89 D CB -0.378 40.506 40.800 0.140 0.000 0.943 89 D HN 0.508 nan 8.370 nan 0.000 0.488 90 S N -0.424 115.302 115.700 0.043 0.000 2.453 90 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 90 S C 1.047 175.678 174.600 0.052 0.000 1.005 90 S CA 0.013 58.239 58.200 0.043 0.000 0.949 90 S CB -0.148 63.081 63.200 0.050 0.000 0.774 90 S HN 0.095 nan 8.310 nan 0.000 0.510 91 L N 3.335 124.567 121.223 0.015 0.000 2.357 91 L HA 0.340 4.679 4.340 -0.001 0.000 0.273 91 L C 0.471 177.295 176.870 -0.077 0.000 1.080 91 L CA -0.902 53.952 54.840 0.025 0.000 0.803 91 L CB 0.690 42.751 42.059 0.004 0.000 1.174 91 L HN 0.403 nan 8.230 nan 0.000 0.443 92 D N 1.930 122.298 120.400 -0.053 0.000 2.362 92 D HA -0.027 4.612 4.640 -0.001 0.000 0.238 92 D C 0.817 177.020 176.300 -0.161 0.000 1.212 92 D CA 0.006 53.948 54.000 -0.097 0.000 0.902 92 D CB 1.391 42.135 40.800 -0.094 0.000 1.180 92 D HN 0.604 nan 8.370 nan 0.000 0.445 93 A N 1.466 124.207 122.820 -0.132 0.000 1.972 93 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 93 A C 2.339 179.837 177.584 -0.144 0.000 1.169 93 A CA 1.260 53.224 52.037 -0.122 0.000 0.635 93 A CB -0.672 18.304 19.000 -0.040 0.000 0.810 93 A HN 0.471 nan 8.150 nan 0.000 0.446 94 V N -0.082 119.701 119.914 -0.219 0.000 2.270 94 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 94 V C 2.570 178.370 176.094 -0.491 0.000 1.043 94 V CA 2.129 64.164 62.300 -0.441 0.000 1.014 94 V CB -0.799 30.646 31.823 -0.630 0.000 0.645 94 V HN 0.526 nan 8.190 nan 0.000 0.447 95 R N -0.117 120.152 120.500 -0.384 0.000 2.120 95 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 95 R C 2.270 178.429 176.300 -0.234 0.000 1.123 95 R CA 1.377 57.285 56.100 -0.320 0.000 0.975 95 R CB -0.297 29.890 30.300 -0.187 0.000 0.866 95 R HN 0.624 nan 8.270 nan 0.000 0.446 96 E N 0.133 120.201 120.200 -0.219 0.000 2.118 96 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 96 E C 2.074 178.619 176.600 -0.093 0.000 0.992 96 E CA 1.445 57.721 56.400 -0.206 0.000 0.804 96 E CB -0.148 29.274 29.700 -0.464 0.000 0.741 96 E HN 0.364 nan 8.360 nan 0.000 0.458 97 C N 0.607 119.818 119.300 -0.147 0.000 2.413 97 C HA -0.148 4.311 4.460 -0.001 0.000 0.276 97 C C 2.892 177.763 174.990 -0.199 0.000 1.248 97 C CA 0.807 59.766 59.018 -0.099 0.000 1.742 97 C CB -1.050 26.703 27.740 0.021 0.000 2.017 97 C HN 0.528 nan 8.230 nan 0.000 0.481 98 A N 0.020 122.577 122.820 -0.439 0.000 1.902 98 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 98 A C 2.045 179.363 177.584 -0.443 0.000 1.181 98 A CA 1.681 53.310 52.037 -0.680 0.000 0.623 98 A CB -0.610 17.443 19.000 -1.578 0.000 0.818 98 A HN 0.499 nan 8.150 nan 0.000 0.443 99 L N -0.023 121.091 121.223 -0.181 0.000 2.017 99 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 99 L C 2.259 179.173 176.870 0.072 0.000 1.073 99 L CA 1.696 56.630 54.840 0.158 0.000 0.745 99 L CB -0.415 41.828 42.059 0.308 0.000 0.894 99 L HN 0.446 nan 8.230 nan 0.000 0.432 100 I N -0.315 120.294 120.570 0.065 0.000 2.208 100 I HA -0.331 3.838 4.170 -0.001 0.000 0.245 100 I C 2.400 178.543 176.117 0.043 0.000 1.097 100 I CA 1.473 62.804 61.300 0.052 0.000 1.363 100 I CB -0.676 37.343 38.000 0.031 0.000 1.051 100 I HN 0.447 nan 8.210 nan 0.000 0.413 101 N N 1.396 120.092 118.700 -0.006 0.000 2.069 101 N HA -0.208 4.531 4.740 -0.001 0.000 0.191 101 N C 1.965 177.527 175.510 0.088 0.000 1.031 101 N CA 1.856 54.922 53.050 0.027 0.000 0.852 101 N CB -0.128 38.362 38.487 0.004 0.000 1.018 101 N HN 0.290 nan 8.380 nan 0.000 0.423 102 M N 0.002 119.598 119.600 -0.007 0.000 2.080 102 M HA -0.149 4.330 4.480 -0.001 0.000 0.260 102 M C 2.254 178.493 176.300 -0.102 0.000 1.068 102 M CA 1.199 56.401 55.300 -0.163 0.000 1.109 102 M CB -0.262 32.115 32.600 -0.373 0.000 1.342 102 M HN -0.043 nan 8.290 nan 0.000 0.405 103 V N -0.141 119.755 119.914 -0.030 0.000 2.343 103 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 103 V C 2.099 178.231 176.094 0.062 0.000 1.051 103 V CA 1.873 64.168 62.300 -0.007 0.000 1.036 103 V CB -0.774 31.051 31.823 0.002 0.000 0.654 103 V HN 0.380 nan 8.190 nan 0.000 0.451 104 F N 0.500 120.436 119.950 -0.024 0.000 2.126 104 F HA -0.280 4.245 4.527 -0.002 0.000 0.299 104 F C 2.608 178.427 175.800 0.031 0.000 1.096 104 F CA 2.429 60.438 58.000 0.016 0.000 1.255 104 F CB -0.040 38.987 39.000 0.044 0.000 0.997 104 F HN 0.134 nan 8.300 nan 0.000 0.479 105 Q N 0.059 120.031 119.800 0.286 0.000 2.062 105 Q HA -0.152 4.187 4.340 -0.001 0.000 0.196 105 Q C 1.855 177.909 176.000 0.090 0.000 0.967 105 Q CA 1.841 57.776 55.803 0.221 0.000 0.832 105 Q CB -0.014 28.884 28.738 0.267 0.000 0.899 105 Q HN 0.620 nan 8.270 nan 0.000 0.442 106 M N -2.637 116.972 119.600 0.015 0.000 2.306 106 M HA 0.441 4.920 4.480 -0.001 0.000 0.292 106 M C 0.375 176.665 176.300 -0.018 0.000 1.018 106 M CA 0.346 55.651 55.300 0.007 0.000 1.007 106 M CB 1.596 34.189 32.600 -0.011 0.000 1.510 106 M HN 0.104 nan 8.290 nan 0.000 0.537 107 G N 1.693 110.469 108.800 -0.041 0.000 2.730 107 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 107 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 107 G C -0.209 174.667 174.900 -0.040 0.000 1.343 107 G CA 0.005 45.076 45.100 -0.048 0.000 0.826 107 G HN 0.484 nan 8.290 nan 0.000 0.582 108 E N -0.632 119.546 120.200 -0.037 0.000 2.051 108 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 108 E C 2.716 179.309 176.600 -0.012 0.000 0.991 108 E CA 1.899 58.282 56.400 -0.029 0.000 0.799 108 E CB -0.108 29.575 29.700 -0.030 0.000 0.748 108 E HN 0.614 nan 8.360 nan 0.000 0.449 109 T N -0.321 114.230 114.554 -0.005 0.000 2.746 109 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 109 T C 1.726 176.449 174.700 0.038 0.000 1.039 109 T CA 1.150 63.257 62.100 0.012 0.000 1.142 109 T CB -0.575 68.297 68.868 0.007 0.000 0.866 109 T HN 0.364 nan 8.240 nan 0.000 0.444 110 G N 1.133 109.956 108.800 0.038 0.000 2.421 110 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 110 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 110 G C 1.704 176.689 174.900 0.143 0.000 1.171 110 G CA 0.967 46.123 45.100 0.093 0.000 0.775 110 G HN 0.446 nan 8.290 nan 0.000 0.543 111 V N 1.624 121.540 119.914 0.003 0.000 2.343 111 V HA -0.103 4.016 4.120 -0.001 0.000 0.247 111 V C 3.299 179.425 176.094 0.053 0.000 1.051 111 V CA 1.852 64.093 62.300 -0.099 0.000 1.036 111 V CB -0.900 30.807 31.823 -0.193 0.000 0.654 111 V HN 0.461 nan 8.190 nan 0.000 0.451 112 A N 0.651 123.502 122.820 0.052 0.000 2.070 112 A HA -0.056 4.263 4.320 -0.001 0.000 0.220 112 A C 2.252 179.896 177.584 0.100 0.000 1.159 112 A CA 1.603 53.677 52.037 0.061 0.000 0.656 112 A CB -0.883 18.137 19.000 0.033 0.000 0.800 112 A HN 0.564 nan 8.150 nan 0.000 0.453 113 G N -1.915 106.973 108.800 0.147 0.000 2.744 113 G HA2 0.111 4.070 3.960 -0.001 0.000 0.211 113 G HA3 0.111 4.070 3.960 -0.001 0.000 0.211 113 G C 0.329 175.309 174.900 0.133 0.000 1.143 113 G CA -0.089 45.081 45.100 0.117 0.000 0.788 113 G HN 0.363 nan 8.290 nan 0.000 0.534 114 F N 2.345 122.282 119.950 -0.023 0.000 2.668 114 F HA 0.209 4.734 4.527 -0.003 0.000 0.365 114 F C 1.979 177.764 175.800 -0.026 0.000 1.165 114 F CA -0.300 57.687 58.000 -0.022 0.000 1.344 114 F CB -0.515 38.460 39.000 -0.041 0.000 1.658 114 F HN -0.069 nan 8.300 nan 0.000 0.620 115 T N -0.718 113.884 114.554 0.080 0.000 2.684 115 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 115 T C 2.030 176.748 174.700 0.031 0.000 1.036 115 T CA 1.610 63.737 62.100 0.044 0.000 1.148 115 T CB -0.041 68.836 68.868 0.015 0.000 0.863 115 T HN 0.342 nan 8.240 nan 0.000 0.436 116 N N 0.997 119.708 118.700 0.018 0.000 2.171 116 N HA 0.007 4.747 4.740 -0.001 0.000 0.184 116 N C 2.214 177.734 175.510 0.016 0.000 1.021 116 N CA 0.897 53.951 53.050 0.005 0.000 0.854 116 N CB -0.498 37.983 38.487 -0.010 0.000 0.994 116 N HN 0.260 nan 8.380 nan 0.000 0.426 117 S N 1.442 117.176 115.700 0.058 0.000 2.368 117 S HA 0.027 4.496 4.470 -0.001 0.000 0.225 117 S C 2.163 176.754 174.600 -0.015 0.000 1.030 117 S CA 0.611 58.842 58.200 0.050 0.000 0.999 117 S CB -0.265 63.031 63.200 0.159 0.000 0.844 117 S HN 0.229 nan 8.310 nan 0.000 0.459 118 L N 1.045 122.275 121.223 0.011 0.000 2.042 118 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 118 L C 2.746 179.599 176.870 -0.028 0.000 1.076 118 L CA 1.360 56.189 54.840 -0.019 0.000 0.749 118 L CB -0.453 41.616 42.059 0.017 0.000 0.893 118 L HN 0.265 nan 8.230 nan 0.000 0.432 119 R N 0.330 120.817 120.500 -0.021 0.000 2.073 119 R HA -0.180 4.160 4.340 -0.001 0.000 0.234 119 R C 2.347 178.605 176.300 -0.069 0.000 1.134 119 R CA 1.633 57.711 56.100 -0.038 0.000 0.952 119 R CB -0.175 30.108 30.300 -0.029 0.000 0.850 119 R HN 0.271 nan 8.270 nan 0.000 0.433 120 M N 0.483 120.041 119.600 -0.071 0.000 2.117 120 M HA -0.181 4.298 4.480 -0.001 0.000 0.262 120 M C 2.263 178.464 176.300 -0.165 0.000 1.065 120 M CA 1.569 56.805 55.300 -0.108 0.000 1.114 120 M CB -0.231 32.326 32.600 -0.072 0.000 1.361 120 M HN 0.194 nan 8.290 nan 0.000 0.408 121 L N -0.369 120.785 121.223 -0.115 0.000 2.046 121 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 121 L C 2.642 179.440 176.870 -0.120 0.000 1.077 121 L CA 1.411 56.206 54.840 -0.076 0.000 0.747 121 L CB -0.643 41.383 42.059 -0.055 0.000 0.896 121 L HN 0.337 nan 8.230 nan 0.000 0.432 122 Q N 0.070 119.819 119.800 -0.084 0.000 2.170 122 Q HA -0.245 4.094 4.340 -0.001 0.000 0.203 122 Q C 2.057 177.970 176.000 -0.143 0.000 0.976 122 Q CA 1.512 57.273 55.803 -0.071 0.000 0.858 122 Q CB 0.048 28.763 28.738 -0.038 0.000 0.907 122 Q HN 0.484 nan 8.270 nan 0.000 0.433 123 Q N -0.058 119.624 119.800 -0.196 0.000 2.482 123 Q HA 0.006 4.345 4.340 -0.001 0.000 0.209 123 Q C -0.460 175.299 176.000 -0.403 0.000 0.961 123 Q CA 0.337 56.001 55.803 -0.232 0.000 0.945 123 Q CB 0.338 28.968 28.738 -0.181 0.000 1.012 123 Q HN 0.223 nan 8.270 nan 0.000 0.515 124 K N 0.520 120.504 120.400 -0.694 0.000 3.077 124 K HA -0.214 4.106 4.320 -0.001 0.000 0.264 124 K C -0.736 175.083 176.600 -1.302 0.000 1.008 124 K CA 0.519 55.904 56.287 -1.504 0.000 0.740 124 K CB -1.340 30.559 32.500 -1.002 0.000 1.273 124 K HN 0.262 nan 8.250 nan 0.000 0.477 125 R N 0.273 120.314 120.500 -0.765 0.000 3.235 125 R HA 0.091 4.430 4.340 -0.001 0.000 0.232 125 R C 0.642 176.804 176.300 -0.231 0.000 1.475 125 R CA -0.260 55.596 56.100 -0.408 0.000 1.405 125 R CB -0.129 30.036 30.300 -0.224 0.000 1.266 125 R HN 0.317 nan 8.270 nan 0.000 0.650 126 W N 0.511 121.809 121.300 -0.003 0.000 2.381 126 W HA -0.120 4.540 4.660 0.000 0.000 0.301 126 W C 1.243 177.771 176.519 0.014 0.000 1.205 126 W CA 0.299 57.649 57.345 0.008 0.000 1.285 126 W CB 0.116 29.589 29.460 0.022 0.000 1.133 126 W HN 0.384 nan 8.180 nan 0.000 0.521 127 D N 0.223 120.757 120.400 0.223 0.000 2.144 127 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 127 D C 1.801 178.152 176.300 0.085 0.000 0.978 127 D CA 1.336 55.419 54.000 0.138 0.000 0.833 127 D CB -0.420 40.438 40.800 0.097 0.000 0.961 127 D HN 0.240 nan 8.370 nan 0.000 0.470 128 E N 0.482 120.711 120.200 0.049 0.000 2.077 128 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 128 E C 2.100 178.719 176.600 0.030 0.000 0.989 128 E CA 1.021 57.432 56.400 0.019 0.000 0.800 128 E CB -0.088 29.602 29.700 -0.016 0.000 0.746 128 E HN 0.209 nan 8.360 nan 0.000 0.452 129 A N 1.592 124.438 122.820 0.043 0.000 1.908 129 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 129 A C 2.415 180.048 177.584 0.081 0.000 1.181 129 A CA 1.809 53.871 52.037 0.043 0.000 0.627 129 A CB -0.706 18.320 19.000 0.043 0.000 0.818 129 A HN 0.301 nan 8.150 nan 0.000 0.445 130 A N -0.636 122.257 122.820 0.123 0.000 1.902 130 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 130 A C 2.240 179.875 177.584 0.086 0.000 1.181 130 A CA 1.809 53.930 52.037 0.140 0.000 0.623 130 A CB -0.976 18.113 19.000 0.148 0.000 0.818 130 A HN 0.400 nan 8.150 nan 0.000 0.443 131 V N 1.115 121.059 119.914 0.050 0.000 2.287 131 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 131 V C 2.508 178.604 176.094 0.003 0.000 1.053 131 V CA 2.227 64.530 62.300 0.005 0.000 1.027 131 V CB -0.881 30.944 31.823 0.002 0.000 0.646 131 V HN 0.754 nan 8.190 nan 0.000 0.447 132 N N -0.032 118.689 118.700 0.035 0.000 2.216 132 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 132 N C 1.892 177.470 175.510 0.113 0.000 1.017 132 N CA 1.158 54.235 53.050 0.045 0.000 0.861 132 N CB -0.019 38.492 38.487 0.040 0.000 0.986 132 N HN 0.425 nan 8.380 nan 0.000 0.428 133 L N 0.850 122.188 121.223 0.191 0.000 2.131 133 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 133 L C 2.447 179.557 176.870 0.400 0.000 1.092 133 L CA 1.154 56.236 54.840 0.404 0.000 0.759 133 L CB -0.328 41.990 42.059 0.432 0.000 0.903 133 L HN 0.167 nan 8.230 nan 0.000 0.435 134 A N -0.532 122.340 122.820 0.087 0.000 2.119 134 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 134 A C 1.266 178.729 177.584 -0.202 0.000 1.153 134 A CA 0.652 52.514 52.037 -0.292 0.000 0.692 134 A CB -0.253 18.287 19.000 -0.768 0.000 0.799 134 A HN 0.260 nan 8.150 nan 0.000 0.458 135 K N 1.844 122.222 120.400 -0.036 0.000 2.307 135 K HA 0.246 4.565 4.320 -0.001 0.000 0.240 135 K C -0.615 176.008 176.600 0.037 0.000 1.214 135 K CA 0.238 56.513 56.287 -0.021 0.000 1.149 135 K CB -0.155 32.326 32.500 -0.033 0.000 1.668 135 K HN 0.481 nan 8.250 nan 0.000 0.314 136 S N -1.033 114.742 115.700 0.125 0.000 2.537 136 S HA 0.260 4.729 4.470 -0.001 0.000 0.271 136 S C 0.551 175.295 174.600 0.239 0.000 1.148 136 S CA -1.184 57.128 58.200 0.187 0.000 0.868 136 S CB 1.961 65.407 63.200 0.411 0.000 1.115 136 S HN 0.511 nan 8.310 nan 0.000 0.461 137 R N 0.217 120.838 120.500 0.201 0.000 2.103 137 R HA -0.165 4.174 4.340 -0.001 0.000 0.242 137 R C 1.837 178.318 176.300 0.302 0.000 1.142 137 R CA 2.350 58.575 56.100 0.207 0.000 0.960 137 R CB -0.541 29.860 30.300 0.168 0.000 0.858 137 R HN 0.796 nan 8.270 nan 0.000 0.439 138 W N 0.679 122.112 121.300 0.221 0.000 2.301 138 W HA -0.332 4.328 4.660 -0.000 0.000 0.325 138 W C 1.960 178.605 176.519 0.209 0.000 1.250 138 W CA 2.077 59.565 57.345 0.238 0.000 1.261 138 W CB -1.140 28.532 29.460 0.354 0.000 1.157 138 W HN 0.241 nan 8.180 nan 0.000 0.473 139 Y N 1.539 121.805 120.300 -0.057 0.000 2.200 139 Y HA -0.247 4.302 4.550 -0.001 0.000 0.290 139 Y C 2.525 178.329 175.900 -0.159 0.000 1.137 139 Y CA 2.605 60.508 58.100 -0.328 0.000 1.163 139 Y CB -0.939 37.430 38.460 -0.152 0.000 0.988 139 Y HN -0.025 nan 8.280 nan 0.000 0.518 140 N N -0.143 118.648 118.700 0.152 0.000 2.120 140 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 140 N C 1.559 177.045 175.510 -0.040 0.000 1.024 140 N CA 1.529 54.622 53.050 0.073 0.000 0.852 140 N CB -0.152 38.405 38.487 0.117 0.000 1.003 140 N HN 0.523 nan 8.380 nan 0.000 0.424 141 Q N -0.235 119.555 119.800 -0.016 0.000 2.212 141 Q HA 0.007 4.346 4.340 -0.001 0.000 0.199 141 Q C 0.689 176.641 176.000 -0.080 0.000 0.950 141 Q CA 0.877 56.667 55.803 -0.022 0.000 0.863 141 Q CB 0.015 28.778 28.738 0.041 0.000 0.944 141 Q HN 0.418 nan 8.270 nan 0.000 0.465 142 T N -1.897 112.558 114.554 -0.165 0.000 3.410 142 T HA 0.289 4.638 4.350 -0.001 0.000 0.328 142 T C -2.313 172.132 174.700 -0.426 0.000 1.567 142 T CA -1.535 60.439 62.100 -0.211 0.000 1.626 142 T CB 1.449 70.257 68.868 -0.100 0.000 0.939 142 T HN -0.098 nan 8.240 nan 0.000 0.656 143 P HA -0.028 nan 4.420 nan 0.000 0.217 143 P C 1.065 178.009 177.300 -0.593 0.000 1.151 143 P CA 0.878 63.477 63.100 -0.835 0.000 0.828 143 P CB 0.275 31.559 31.700 -0.694 0.000 0.788 144 N N -0.246 118.251 118.700 -0.339 0.000 2.216 144 N HA -0.098 4.641 4.740 -0.001 0.000 0.183 144 N C 2.002 177.390 175.510 -0.204 0.000 1.017 144 N CA 0.705 53.617 53.050 -0.229 0.000 0.861 144 N CB -0.738 37.656 38.487 -0.154 0.000 0.986 144 N HN 0.066 nan 8.380 nan 0.000 0.428 145 R N 1.162 121.552 120.500 -0.184 0.000 2.075 145 R HA 0.065 4.404 4.340 -0.001 0.000 0.232 145 R C 1.782 178.011 176.300 -0.118 0.000 1.126 145 R CA 1.179 57.225 56.100 -0.090 0.000 0.963 145 R CB -0.363 29.936 30.300 -0.001 0.000 0.858 145 R HN 0.165 nan 8.270 nan 0.000 0.435 146 A N 1.388 123.977 122.820 -0.385 0.000 1.902 146 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 146 A C 2.131 179.585 177.584 -0.217 0.000 1.181 146 A CA 1.603 53.258 52.037 -0.637 0.000 0.623 146 A CB -0.333 17.822 19.000 -1.409 0.000 0.818 146 A HN 0.335 nan 8.150 nan 0.000 0.443 147 K N -0.561 119.730 120.400 -0.182 0.000 2.063 147 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 147 K C 2.331 178.931 176.600 0.001 0.000 1.048 147 K CA 1.665 57.945 56.287 -0.011 0.000 0.928 147 K CB -0.202 32.272 32.500 -0.042 0.000 0.713 147 K HN 0.430 nan 8.250 nan 0.000 0.442 148 R N 0.325 120.784 120.500 -0.068 0.000 2.073 148 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 148 R C 2.336 178.699 176.300 0.106 0.000 1.134 148 R CA 1.406 57.439 56.100 -0.112 0.000 0.952 148 R CB -0.551 29.494 30.300 -0.424 0.000 0.850 148 R HN 0.022 nan 8.270 nan 0.000 0.433 149 V N 1.576 121.614 119.914 0.207 0.000 2.295 149 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 149 V C 2.298 178.535 176.094 0.238 0.000 1.049 149 V CA 1.765 64.221 62.300 0.259 0.000 1.024 149 V CB -0.408 31.680 31.823 0.442 0.000 0.648 149 V HN 0.276 nan 8.190 nan 0.000 0.447 150 I N -0.127 120.647 120.570 0.340 0.000 2.226 150 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 150 I C 2.534 178.796 176.117 0.242 0.000 1.100 150 I CA 1.795 63.328 61.300 0.388 0.000 1.374 150 I CB -0.672 37.526 38.000 0.330 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N 0.137 114.774 114.554 0.137 0.000 2.788 151 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 151 T C 1.892 176.600 174.700 0.013 0.000 1.044 151 T CA 1.999 64.140 62.100 0.069 0.000 1.139 151 T CB -0.305 68.584 68.868 0.035 0.000 0.867 151 T HN 0.403 nan 8.240 nan 0.000 0.454 152 T N 1.650 116.198 114.554 -0.009 0.000 2.708 152 T HA -0.034 4.315 4.350 -0.001 0.000 0.266 152 T C 1.571 176.133 174.700 -0.231 0.000 1.037 152 T CA 0.996 62.984 62.100 -0.186 0.000 1.146 152 T CB -0.497 68.224 68.868 -0.245 0.000 0.865 152 T HN 0.264 nan 8.240 nan 0.000 0.435 153 F N 1.356 121.241 119.950 -0.109 0.000 2.134 153 F HA 0.031 4.557 4.527 -0.001 0.000 0.299 153 F C 2.597 178.260 175.800 -0.228 0.000 1.097 153 F CA 0.773 58.689 58.000 -0.141 0.000 1.264 153 F CB -0.457 38.566 39.000 0.038 0.000 1.001 153 F HN -0.006 nan 8.300 nan 0.000 0.479 154 R N -0.094 120.465 120.500 0.099 0.000 2.092 154 R HA -0.130 4.209 4.340 -0.001 0.000 0.231 154 R C 2.073 178.270 176.300 -0.173 0.000 1.119 154 R CA 1.981 58.114 56.100 0.056 0.000 0.970 154 R CB -0.314 30.050 30.300 0.106 0.000 0.864 154 R HN 0.424 nan 8.270 nan 0.000 0.440 155 T N -4.612 109.818 114.554 -0.207 0.000 3.015 155 T HA 0.193 4.543 4.350 -0.001 0.000 0.250 155 T C 1.275 175.770 174.700 -0.341 0.000 1.057 155 T CA 0.499 62.465 62.100 -0.224 0.000 1.066 155 T CB 0.616 69.412 68.868 -0.122 0.000 0.959 155 T HN 0.356 nan 8.240 nan 0.000 0.488 156 G N 1.989 110.529 108.800 -0.433 0.000 2.179 156 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.257 156 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.257 156 G C 0.228 174.892 174.900 -0.393 0.000 1.010 156 G CA 0.877 45.704 45.100 -0.455 0.000 0.736 156 G HN 1.274 nan 8.290 nan 0.000 0.513 157 T N -4.608 109.733 114.554 -0.354 0.000 2.907 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.290 157 T C 0.383 174.889 174.700 -0.322 0.000 1.066 157 T CA -0.603 61.330 62.100 -0.279 0.000 1.012 157 T CB 1.371 70.184 68.868 -0.093 0.000 1.184 157 T HN 0.300 nan 8.240 nan 0.000 0.522 158 W N 0.343 121.645 121.300 0.003 0.000 3.391 158 W HA 0.259 4.918 4.660 -0.001 0.000 0.372 158 W C 0.772 177.345 176.519 0.090 0.000 1.171 158 W CA -0.590 56.791 57.345 0.061 0.000 1.862 158 W CB 0.056 29.535 29.460 0.032 0.000 1.048 158 W HN 0.740 nan 8.180 nan 0.000 0.726 159 D N 0.725 121.243 120.400 0.197 0.000 2.182 159 D HA -0.182 4.457 4.640 -0.001 0.000 0.201 159 D C 2.201 178.565 176.300 0.107 0.000 0.986 159 D CA 1.479 55.556 54.000 0.128 0.000 0.847 159 D CB -0.317 40.518 40.800 0.059 0.000 0.942 159 D HN 0.179 nan 8.370 nan 0.000 0.467 160 A N -1.033 121.848 122.820 0.102 0.000 2.206 160 A HA -0.052 4.267 4.320 -0.001 0.000 0.211 160 A C 1.134 178.596 177.584 -0.204 0.000 1.158 160 A CA 0.560 52.559 52.037 -0.064 0.000 0.761 160 A CB -0.342 18.576 19.000 -0.136 0.000 0.801 160 A HN 0.270 nan 8.150 nan 0.000 0.473 161 Y N -0.716 119.664 120.300 0.133 0.000 2.444 161 Y HA 0.294 4.843 4.550 -0.002 0.000 0.252 161 Y C 1.418 177.347 175.900 0.049 0.000 1.091 161 Y CA 0.614 58.774 58.100 0.100 0.000 1.276 161 Y CB 0.401 38.949 38.460 0.148 0.000 1.170 161 Y HN 0.182 nan 8.280 nan 0.000 0.517 162 K N 1.228 121.743 120.400 0.190 0.000 2.249 162 K HA 0.315 4.634 4.320 -0.001 0.000 0.280 162 K C -0.619 176.014 176.600 0.055 0.000 1.033 162 K CA -0.627 55.722 56.287 0.103 0.000 0.946 162 K CB 0.024 32.591 32.500 0.111 0.000 1.005 162 K HN 0.166 nan 8.250 nan 0.000 0.469 163 N N 2.328 121.047 118.700 0.031 0.000 2.406 163 N HA 0.272 5.011 4.740 -0.001 0.000 0.251 163 N C -0.633 174.887 175.510 0.016 0.000 1.069 163 N CA -0.489 52.575 53.050 0.024 0.000 0.947 163 N CB 0.102 38.594 38.487 0.008 0.000 1.111 163 N HN 0.527 nan 8.380 nan 0.000 0.497 164 L N 0.000 121.240 121.223 0.029 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.020 0.000 0.813 164 L CB 0.000 42.081 42.059 0.038 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502