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 1ou0_1_D DATA FIRST_RESID 16 DATA SEQUENCE RSLAAIDSXI DPDISGPXRH IVVKAIHAAG DFAIAPLIRY SDGFFKSXLA DATA SEQUENCE KLKEGCTIIC DSEXVRAGIY SRPVLERNRV VCYLNDVRSK EXADVNGITR DATA SEQUENCE SAAGIRIAXQ DHRNSVIVIG NAPTALLEAX RXIEENGWYD IPIVGIPVGF DATA SEQUENCE INASKAKEGL VSSHIEYISV EGHRGGSPIA ASIVNGFGRF L 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.325 176.300 0.042 0.000 0.893 16 R CA 0.000 56.114 56.100 0.024 0.000 0.921 16 R CB 0.000 30.307 30.300 0.011 0.000 0.687 17 S N 0.224 115.957 115.700 0.054 0.000 2.378 17 S HA -0.103 4.367 4.470 -0.000 0.000 0.221 17 S C 1.783 176.439 174.600 0.095 0.000 1.037 17 S CA 1.876 60.136 58.200 0.101 0.000 1.069 17 S CB -0.656 62.608 63.200 0.106 0.000 1.006 17 S HN 0.421 nan 8.310 nan 0.000 0.423 18 L N 1.258 122.491 121.223 0.016 0.000 2.189 18 L HA -0.187 4.153 4.340 -0.000 0.000 0.214 18 L C 2.648 179.529 176.870 0.018 0.000 1.097 18 L CA 1.090 55.916 54.840 -0.023 0.000 0.764 18 L CB -0.728 41.248 42.059 -0.138 0.000 0.900 18 L HN 0.360 nan 8.230 nan 0.000 0.436 19 A N -0.297 122.537 122.820 0.023 0.000 2.067 19 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 19 A C 2.466 180.080 177.584 0.050 0.000 1.158 19 A CA 1.467 53.521 52.037 0.028 0.000 0.661 19 A CB -0.363 18.648 19.000 0.019 0.000 0.801 19 A HN 0.410 nan 8.150 nan 0.000 0.452 20 A N 0.401 123.268 122.820 0.078 0.000 1.878 20 A HA 0.111 4.431 4.320 -0.000 0.000 0.213 20 A C 1.931 179.598 177.584 0.138 0.000 1.192 20 A CA 1.087 53.180 52.037 0.093 0.000 0.619 20 A CB -0.413 18.646 19.000 0.099 0.000 0.837 20 A HN 0.400 nan 8.150 nan 0.000 0.446 21 I N 0.929 121.634 120.570 0.225 0.000 2.145 21 I HA -0.282 3.888 4.170 -0.000 0.000 0.244 21 I C 1.917 178.122 176.117 0.147 0.000 1.075 21 I CA 1.870 63.338 61.300 0.279 0.000 1.332 21 I CB -1.837 36.266 38.000 0.172 0.000 1.033 21 I HN 0.319 nan 8.210 nan 0.000 0.410 22 D N 1.378 121.833 120.400 0.091 0.000 2.362 22 D HA -0.111 4.529 4.640 -0.000 0.000 0.215 22 D C 0.976 177.309 176.300 0.056 0.000 0.978 22 D CA 0.878 54.915 54.000 0.063 0.000 0.921 22 D CB 0.330 41.159 40.800 0.048 0.000 0.895 22 D HN 0.590 nan 8.370 nan 0.000 0.494 26 D N 8.026 128.453 120.400 0.045 0.000 2.854 26 D HA -0.049 4.590 4.640 -0.000 0.000 0.243 26 D C -1.179 175.138 176.300 0.029 0.000 1.243 26 D CA -0.750 53.270 54.000 0.033 0.000 0.883 26 D CB 0.923 41.742 40.800 0.032 0.000 1.145 26 D HN 0.253 nan 8.370 nan 0.000 0.555 27 P HA -0.177 nan 4.420 nan 0.000 0.220 27 P C 0.575 177.884 177.300 0.014 0.000 1.144 27 P CA 0.997 64.106 63.100 0.016 0.000 0.800 27 P CB 0.375 32.082 31.700 0.011 0.000 0.772 28 D N 0.095 120.503 120.400 0.014 0.000 2.183 28 D HA -0.005 4.635 4.640 -0.000 0.000 0.203 28 D C 0.935 177.250 176.300 0.026 0.000 0.969 28 D CA 0.461 54.468 54.000 0.012 0.000 0.842 28 D CB -0.550 40.251 40.800 0.003 0.000 0.957 28 D HN 0.229 nan 8.370 nan 0.000 0.484 29 I N 1.606 122.203 120.570 0.045 0.000 2.680 29 I HA -0.060 4.110 4.170 -0.000 0.000 0.286 29 I C 0.152 176.285 176.117 0.027 0.000 1.144 29 I CA 0.211 61.558 61.300 0.080 0.000 1.370 29 I CB 0.014 38.076 38.000 0.104 0.000 1.420 29 I HN -0.131 nan 8.210 nan 0.000 0.540 30 S N 4.444 120.145 115.700 0.003 0.000 2.617 30 S HA 0.606 5.076 4.470 -0.000 0.000 0.283 30 S C 0.987 175.521 174.600 -0.110 0.000 1.189 30 S CA 0.073 58.249 58.200 -0.041 0.000 1.036 30 S CB 1.730 64.907 63.200 -0.038 0.000 1.014 30 S HN 1.009 nan 8.310 nan 0.000 0.522 31 G N 3.807 112.552 108.800 -0.092 0.000 2.698 31 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.337 31 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.337 31 G C -2.274 172.527 174.900 -0.166 0.000 1.286 31 G CA 0.001 45.031 45.100 -0.116 0.000 1.000 31 G HN 0.608 nan 8.290 nan 0.000 0.547 35 H N 1.304 120.352 119.070 -0.037 0.000 2.357 35 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 35 H C 1.643 176.970 175.328 -0.001 0.000 1.082 35 H CA 1.874 57.933 56.048 0.018 0.000 1.342 35 H CB 0.394 30.235 29.762 0.132 0.000 1.389 35 H HN 0.145 nan 8.280 nan 0.000 0.511 36 I N 0.979 121.454 120.570 -0.159 0.000 2.286 36 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 36 I C 2.774 178.811 176.117 -0.133 0.000 1.115 36 I CA 0.584 61.777 61.300 -0.179 0.000 1.392 36 I CB -1.087 36.835 38.000 -0.129 0.000 1.065 36 I HN 0.148 nan 8.210 nan 0.000 0.418 37 V N 0.457 120.313 119.914 -0.098 0.000 2.427 37 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 37 V C 2.674 178.734 176.094 -0.056 0.000 1.051 37 V CA 1.097 63.368 62.300 -0.048 0.000 1.048 37 V CB -0.463 31.359 31.823 -0.003 0.000 0.666 37 V HN 0.177 nan 8.190 nan 0.000 0.456 38 V N -0.205 119.661 119.914 -0.081 0.000 2.295 38 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 38 V C 2.601 178.643 176.094 -0.088 0.000 1.049 38 V CA 1.760 64.015 62.300 -0.075 0.000 1.024 38 V CB -0.708 31.076 31.823 -0.065 0.000 0.648 38 V HN 0.487 nan 8.190 nan 0.000 0.447 39 K N 0.457 120.760 120.400 -0.163 0.000 2.032 39 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 39 K C 2.322 178.908 176.600 -0.023 0.000 1.048 39 K CA 1.687 57.916 56.287 -0.097 0.000 0.927 39 K CB -0.735 31.660 32.500 -0.175 0.000 0.712 39 K HN 0.485 nan 8.250 nan 0.000 0.441 40 A N 1.574 124.369 122.820 -0.043 0.000 1.902 40 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 40 A C 2.271 179.833 177.584 -0.036 0.000 1.181 40 A CA 1.252 53.273 52.037 -0.026 0.000 0.623 40 A CB -0.583 18.406 19.000 -0.019 0.000 0.818 40 A HN 0.198 nan 8.150 nan 0.000 0.443 41 I N -1.436 119.104 120.570 -0.049 0.000 2.226 41 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 41 I C 2.540 178.589 176.117 -0.114 0.000 1.100 41 I CA 1.817 63.056 61.300 -0.101 0.000 1.374 41 I CB -0.414 37.502 38.000 -0.141 0.000 1.057 41 I HN 0.534 nan 8.210 nan 0.000 0.413 42 H N 1.233 120.206 119.070 -0.162 0.000 2.326 42 H HA -0.092 4.464 4.556 -0.000 0.000 0.301 42 H C 2.170 177.444 175.328 -0.089 0.000 1.081 42 H CA 1.737 57.703 56.048 -0.137 0.000 1.334 42 H CB -0.152 29.555 29.762 -0.091 0.000 1.385 42 H HN 0.261 nan 8.280 nan 0.000 0.504 43 A N 0.475 123.218 122.820 -0.128 0.000 1.940 43 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 43 A C 2.484 179.982 177.584 -0.143 0.000 1.176 43 A CA 1.943 53.888 52.037 -0.153 0.000 0.631 43 A CB -1.136 17.830 19.000 -0.058 0.000 0.814 43 A HN 0.602 nan 8.150 nan 0.000 0.446 44 A N -1.782 120.970 122.820 -0.114 0.000 2.132 44 A HA 0.418 4.738 4.320 -0.000 0.000 0.213 44 A C 1.801 179.323 177.584 -0.104 0.000 1.154 44 A CA 1.145 53.129 52.037 -0.089 0.000 0.753 44 A CB -0.929 18.035 19.000 -0.061 0.000 0.826 44 A HN 1.901 nan 8.150 nan 0.000 0.469 45 G N -0.210 108.497 108.800 -0.155 0.000 2.356 45 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.296 45 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.296 45 G C -0.315 174.521 174.900 -0.107 0.000 1.022 45 G CA 0.683 45.696 45.100 -0.145 0.000 0.961 45 G HN 0.654 nan 8.290 nan 0.000 0.510 46 D N -1.617 118.693 120.400 -0.150 0.000 2.452 46 D HA 0.385 5.025 4.640 -0.000 0.000 0.226 46 D C 0.901 177.172 176.300 -0.049 0.000 1.366 46 D CA -0.844 53.132 54.000 -0.039 0.000 0.986 46 D CB 0.144 40.948 40.800 0.007 0.000 1.420 46 D HN -0.105 nan 8.370 nan 0.000 0.583 47 F N 2.250 122.215 119.950 0.026 0.000 2.293 47 F HA 0.011 4.538 4.527 0.000 0.000 0.300 47 F C 2.579 178.391 175.800 0.020 0.000 1.086 47 F CA 0.938 58.953 58.000 0.025 0.000 1.375 47 F CB -0.547 38.467 39.000 0.023 0.000 1.045 47 F HN 0.516 nan 8.300 nan 0.000 0.516 48 A N 1.404 124.355 122.820 0.218 0.000 1.954 48 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 48 A C 2.200 179.835 177.584 0.085 0.000 1.199 48 A CA 2.307 54.417 52.037 0.122 0.000 0.657 48 A CB -1.494 17.559 19.000 0.089 0.000 0.823 48 A HN 0.618 nan 8.150 nan 0.000 0.463 49 I N -3.258 117.351 120.570 0.066 0.000 3.001 49 I HA 0.106 4.276 4.170 -0.000 0.000 0.268 49 I C 2.175 178.323 176.117 0.052 0.000 1.267 49 I CA 1.020 62.346 61.300 0.045 0.000 1.472 49 I CB -0.497 37.517 38.000 0.023 0.000 1.089 49 I HN 0.217 nan 8.210 nan 0.000 0.468 50 A N 2.700 125.564 122.820 0.074 0.000 1.851 50 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 50 A C 0.132 177.757 177.584 0.067 0.000 1.195 50 A CA 1.827 53.910 52.037 0.077 0.000 0.622 50 A CB -2.048 17.021 19.000 0.116 0.000 0.831 50 A HN 0.446 nan 8.150 nan 0.000 0.444 51 P HA 0.080 nan 4.420 nan 0.000 0.245 51 P C 0.687 178.006 177.300 0.033 0.000 1.212 51 P CA 0.556 63.682 63.100 0.043 0.000 0.774 51 P CB 0.071 31.793 31.700 0.036 0.000 0.999 52 L N -1.880 119.366 121.223 0.039 0.000 2.640 52 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 52 L C 0.901 177.796 176.870 0.041 0.000 1.123 52 L CA -0.233 54.626 54.840 0.032 0.000 0.900 52 L CB 0.025 42.101 42.059 0.028 0.000 1.146 52 L HN -0.076 nan 8.230 nan 0.000 0.484 53 I N 1.305 121.908 120.570 0.055 0.000 2.529 53 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 53 I C 0.097 176.261 176.117 0.079 0.000 1.082 53 I CA 0.098 61.446 61.300 0.079 0.000 1.406 53 I CB 0.462 38.523 38.000 0.103 0.000 1.405 53 I HN 0.109 nan 8.210 nan 0.000 0.548 54 R N 6.457 127.012 120.500 0.091 0.000 2.686 54 R HA 0.591 4.931 4.340 -0.000 0.000 0.283 54 R C -1.469 174.834 176.300 0.005 0.000 0.978 54 R CA -0.908 55.208 56.100 0.025 0.000 0.897 54 R CB 2.075 32.442 30.300 0.111 0.000 1.192 54 R HN 0.629 nan 8.270 nan 0.000 0.457 55 Y N -2.457 117.673 120.300 -0.282 0.000 2.624 55 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 55 Y C -0.465 175.123 175.900 -0.520 0.000 1.155 55 Y CA -1.287 56.414 58.100 -0.663 0.000 1.046 55 Y CB 0.876 39.045 38.460 -0.485 0.000 1.316 55 Y HN 0.567 nan 8.280 nan 0.000 0.457 56 S N 0.319 115.729 115.700 -0.483 0.000 2.580 56 S HA 0.139 4.609 4.470 -0.000 0.000 0.274 56 S C 0.191 174.867 174.600 0.127 0.000 1.329 56 S CA -0.183 57.943 58.200 -0.124 0.000 1.036 56 S CB 1.001 64.183 63.200 -0.029 0.000 0.919 56 S HN 0.729 nan 8.310 nan 0.000 0.515 57 D N 2.748 123.203 120.400 0.090 0.000 2.203 57 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 57 D C 1.622 178.027 176.300 0.176 0.000 0.997 57 D CA 1.809 55.888 54.000 0.132 0.000 0.863 57 D CB -0.571 40.273 40.800 0.074 0.000 0.928 57 D HN 0.828 nan 8.370 nan 0.000 0.458 58 G N -0.746 108.143 108.800 0.148 0.000 3.189 58 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.225 58 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.225 58 G C 1.016 175.992 174.900 0.126 0.000 1.159 58 G CA -0.423 44.749 45.100 0.120 0.000 0.763 58 G HN 0.120 nan 8.290 nan 0.000 0.549 59 F N 1.179 121.170 119.950 0.068 0.000 2.046 59 F HA -0.074 4.453 4.527 0.000 0.000 0.297 59 F C 2.036 177.870 175.800 0.057 0.000 1.123 59 F CA 1.512 59.532 58.000 0.034 0.000 1.199 59 F CB -0.347 38.660 39.000 0.011 0.000 0.972 59 F HN 0.175 nan 8.300 nan 0.000 0.474 60 F N 1.660 121.528 119.950 -0.138 0.000 2.091 60 F HA -0.232 4.295 4.527 0.000 0.000 0.299 60 F C 2.258 177.958 175.800 -0.165 0.000 1.103 60 F CA 2.035 59.930 58.000 -0.175 0.000 1.228 60 F CB -0.528 38.417 39.000 -0.091 0.000 0.984 60 F HN -0.144 nan 8.300 nan 0.000 0.477 61 K N 0.445 120.755 120.400 -0.151 0.000 2.002 61 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 61 K C 1.639 178.063 176.600 -0.293 0.000 1.048 61 K CA 0.977 57.141 56.287 -0.205 0.000 0.930 61 K CB -1.166 31.322 32.500 -0.021 0.000 0.714 61 K HN 0.306 nan 8.250 nan 0.000 0.438 65 A N 0.800 123.455 122.820 -0.274 0.000 1.851 65 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 65 A C 2.058 179.544 177.584 -0.164 0.000 1.195 65 A CA 2.105 54.037 52.037 -0.175 0.000 0.622 65 A CB -0.510 18.400 19.000 -0.150 0.000 0.831 65 A HN 0.388 nan 8.150 nan 0.000 0.444 66 K N -0.255 120.024 120.400 -0.203 0.000 2.020 66 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 66 K C 1.977 178.479 176.600 -0.163 0.000 1.050 66 K CA 1.549 57.728 56.287 -0.180 0.000 0.929 66 K CB -0.791 31.583 32.500 -0.211 0.000 0.714 66 K HN 0.554 nan 8.250 nan 0.000 0.443 67 L N 0.843 121.944 121.223 -0.204 0.000 2.131 67 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 67 L C 2.562 179.383 176.870 -0.082 0.000 1.092 67 L CA 1.047 55.799 54.840 -0.147 0.000 0.759 67 L CB -0.398 41.559 42.059 -0.171 0.000 0.903 67 L HN 0.145 nan 8.230 nan 0.000 0.435 68 K N 0.857 121.209 120.400 -0.081 0.000 2.001 68 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 68 K C 2.012 178.586 176.600 -0.043 0.000 1.048 68 K CA 1.491 57.752 56.287 -0.043 0.000 0.932 68 K CB -0.090 32.384 32.500 -0.043 0.000 0.715 68 K HN 0.005 nan 8.250 nan 0.000 0.437 69 E N -0.482 119.683 120.200 -0.058 0.000 2.110 69 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 69 E C -0.240 176.332 176.600 -0.047 0.000 0.988 69 E CA 1.191 57.561 56.400 -0.050 0.000 0.804 69 E CB -0.009 29.656 29.700 -0.059 0.000 0.745 69 E HN 0.442 nan 8.360 nan 0.000 0.458 70 G N -0.874 107.891 108.800 -0.058 0.000 3.444 70 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.685 70 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.685 70 G C -0.131 174.731 174.900 -0.062 0.000 1.145 70 G CA -0.579 44.490 45.100 -0.052 0.000 0.973 70 G HN 0.709 nan 8.290 nan 0.000 0.525 71 C N -0.225 119.032 119.300 -0.073 0.000 3.311 71 C HA 0.963 5.423 4.460 -0.000 0.000 0.366 71 C C 0.437 175.375 174.990 -0.088 0.000 1.694 71 C CA -0.214 58.755 59.018 -0.081 0.000 1.244 71 C CB 1.479 29.156 27.740 -0.106 0.000 2.038 71 C HN 1.238 nan 8.230 nan 0.000 0.436 72 T N 1.532 116.021 114.554 -0.108 0.000 2.767 72 T HA 0.570 4.920 4.350 -0.000 0.000 0.284 72 T C -0.386 174.220 174.700 -0.157 0.000 0.973 72 T CA 0.090 62.089 62.100 -0.169 0.000 0.996 72 T CB 0.451 69.135 68.868 -0.306 0.000 0.927 72 T HN 0.528 nan 8.240 nan 0.000 0.456 73 I N 4.300 124.786 120.570 -0.139 0.000 2.306 73 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 73 I C -0.062 175.995 176.117 -0.099 0.000 1.036 73 I CA -0.519 60.716 61.300 -0.109 0.000 1.221 73 I CB 0.651 38.598 38.000 -0.088 0.000 1.385 73 I HN 0.473 nan 8.210 nan 0.000 0.472 74 I N 6.060 126.576 120.570 -0.091 0.000 2.337 74 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 74 I C -0.130 175.969 176.117 -0.030 0.000 1.046 74 I CA -0.140 61.118 61.300 -0.069 0.000 1.324 74 I CB 0.572 38.522 38.000 -0.082 0.000 1.409 74 I HN 0.562 nan 8.210 nan 0.000 0.494 75 C N 4.666 123.962 119.300 -0.006 0.000 2.366 75 C HA 0.215 4.675 4.460 -0.000 0.000 0.345 75 C C 1.514 176.516 174.990 0.020 0.000 1.209 75 C CA -0.618 58.403 59.018 0.004 0.000 2.050 75 C CB 1.233 28.976 27.740 0.005 0.000 2.359 75 C HN 0.801 nan 8.230 nan 0.000 0.527 76 D N 0.640 121.048 120.400 0.014 0.000 2.323 76 D HA -0.026 4.614 4.640 -0.000 0.000 0.209 76 D C 0.589 176.902 176.300 0.023 0.000 0.973 76 D CA 0.647 54.659 54.000 0.019 0.000 0.874 76 D CB 0.100 40.905 40.800 0.008 0.000 0.930 76 D HN 0.606 nan 8.370 nan 0.000 0.521 77 S N -1.295 114.415 115.700 0.018 0.000 2.618 77 S HA 0.422 4.892 4.470 -0.000 0.000 0.277 77 S C -0.194 174.416 174.600 0.017 0.000 1.138 77 S CA -0.926 57.284 58.200 0.017 0.000 0.844 77 S CB 2.701 65.906 63.200 0.008 0.000 1.127 77 S HN -0.128 nan 8.310 nan 0.000 0.474 81 R N 1.504 122.003 120.500 -0.000 0.000 2.094 81 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 81 R C 2.057 178.361 176.300 0.007 0.000 1.137 81 R CA 2.295 58.395 56.100 0.001 0.000 0.943 81 R CB -0.343 29.963 30.300 0.011 0.000 0.850 81 R HN 0.553 nan 8.270 nan 0.000 0.433 82 A N -0.165 122.667 122.820 0.019 0.000 2.121 82 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 82 A C 2.100 179.723 177.584 0.064 0.000 1.154 82 A CA 1.452 53.515 52.037 0.042 0.000 0.679 82 A CB -0.603 18.422 19.000 0.042 0.000 0.795 82 A HN 0.608 nan 8.150 nan 0.000 0.458 83 G N -0.720 108.091 108.800 0.019 0.000 2.712 83 G HA2 0.233 4.193 3.960 -0.000 0.000 0.212 83 G HA3 0.233 4.193 3.960 -0.000 0.000 0.212 83 G C 0.549 175.320 174.900 -0.216 0.000 1.142 83 G CA 0.008 45.098 45.100 -0.016 0.000 0.789 83 G HN 0.446 nan 8.290 nan 0.000 0.535 84 I N 1.670 122.144 120.570 -0.160 0.000 2.291 84 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 84 I C 0.275 176.308 176.117 -0.140 0.000 1.064 84 I CA -0.750 60.408 61.300 -0.237 0.000 1.269 84 I CB 0.780 38.714 38.000 -0.110 0.000 1.418 84 I HN 0.299 nan 8.210 nan 0.000 0.485 85 Y N 2.689 123.009 120.300 0.032 0.000 2.563 85 Y HA 0.303 4.853 4.550 -0.000 0.000 0.250 85 Y C 1.023 176.942 175.900 0.032 0.000 1.126 85 Y CA -1.061 57.056 58.100 0.027 0.000 1.231 85 Y CB -0.693 37.781 38.460 0.024 0.000 1.288 85 Y HN 0.379 nan 8.280 nan 0.000 0.537 86 S N 2.772 118.569 115.700 0.163 0.000 2.811 86 S HA -0.031 4.439 4.470 -0.000 0.000 0.325 86 S C 1.578 176.258 174.600 0.134 0.000 1.224 86 S CA 0.002 58.315 58.200 0.189 0.000 1.125 86 S CB 0.202 63.463 63.200 0.102 0.000 0.867 86 S HN 0.608 nan 8.310 nan 0.000 0.512 87 R N 4.790 125.368 120.500 0.130 0.000 2.094 87 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 87 R C -0.854 175.481 176.300 0.057 0.000 1.137 87 R CA 2.230 58.378 56.100 0.079 0.000 0.943 87 R CB -1.318 29.017 30.300 0.059 0.000 0.850 87 R HN 0.561 nan 8.270 nan 0.000 0.433 88 P HA -0.119 nan 4.420 nan 0.000 0.218 88 P C 1.281 178.608 177.300 0.046 0.000 1.148 88 P CA 1.028 64.155 63.100 0.045 0.000 0.822 88 P CB 0.100 31.828 31.700 0.046 0.000 0.784 89 V N -0.573 119.374 119.914 0.055 0.000 2.283 89 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 89 V C 2.266 178.370 176.094 0.017 0.000 1.039 89 V CA 1.508 63.830 62.300 0.037 0.000 1.016 89 V CB -1.219 30.626 31.823 0.036 0.000 0.650 89 V HN 0.055 nan 8.190 nan 0.000 0.449 90 L N 0.048 121.287 121.223 0.026 0.000 2.549 90 L HA -0.145 4.195 4.340 -0.000 0.000 0.230 90 L C 2.364 179.243 176.870 0.015 0.000 1.162 90 L CA 0.857 55.709 54.840 0.019 0.000 0.834 90 L CB -0.512 41.569 42.059 0.035 0.000 0.947 90 L HN 0.408 nan 8.230 nan 0.000 0.452 91 E N 1.083 121.293 120.200 0.016 0.000 2.031 91 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 91 E C 1.783 178.385 176.600 0.003 0.000 0.994 91 E CA 1.397 57.804 56.400 0.012 0.000 0.800 91 E CB 0.202 29.910 29.700 0.013 0.000 0.752 91 E HN 0.339 nan 8.360 nan 0.000 0.447 92 R N -0.363 120.135 120.500 -0.003 0.000 2.508 92 R HA 0.291 4.631 4.340 -0.000 0.000 0.300 92 R C -0.334 175.953 176.300 -0.022 0.000 0.970 92 R CA -0.224 55.869 56.100 -0.011 0.000 1.102 92 R CB 0.523 30.815 30.300 -0.013 0.000 1.246 92 R HN 0.034 nan 8.270 nan 0.000 0.539 93 N N 1.166 119.852 118.700 -0.023 0.000 2.272 93 N HA 0.345 5.085 4.740 -0.000 0.000 0.305 93 N C -1.088 174.402 175.510 -0.035 0.000 1.103 93 N CA -0.802 52.225 53.050 -0.039 0.000 0.791 93 N CB 2.396 40.852 38.487 -0.051 0.000 1.356 93 N HN -0.158 nan 8.380 nan 0.000 0.486 94 R N 0.410 120.880 120.500 -0.051 0.000 2.494 94 R HA 0.494 4.834 4.340 -0.000 0.000 0.305 94 R C -0.987 175.269 176.300 -0.072 0.000 0.959 94 R CA -0.561 55.509 56.100 -0.049 0.000 0.864 94 R CB 1.335 31.608 30.300 -0.045 0.000 1.159 94 R HN 0.274 nan 8.270 nan 0.000 0.446 95 V N 5.174 125.059 119.914 -0.048 0.000 2.439 95 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 95 V C -0.168 175.908 176.094 -0.030 0.000 1.039 95 V CA -0.586 61.687 62.300 -0.046 0.000 0.913 95 V CB 1.355 33.162 31.823 -0.027 0.000 0.983 95 V HN 0.611 nan 8.190 nan 0.000 0.460 96 V N 2.024 121.923 119.914 -0.025 0.000 3.078 96 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 96 V C -0.773 175.380 176.094 0.099 0.000 1.138 96 V CA -0.829 61.499 62.300 0.045 0.000 1.007 96 V CB 1.775 33.658 31.823 0.100 0.000 1.045 96 V HN 0.993 nan 8.190 nan 0.000 0.432 97 C N 3.261 122.650 119.300 0.150 0.000 2.516 97 C HA 0.719 5.179 4.460 -0.000 0.000 0.338 97 C C -0.508 174.614 174.990 0.220 0.000 1.132 97 C CA -0.281 58.832 59.018 0.159 0.000 1.310 97 C CB 0.800 28.581 27.740 0.068 0.000 1.898 97 C HN 0.934 nan 8.230 nan 0.000 0.452 98 Y N 4.519 124.827 120.300 0.013 0.000 2.625 98 Y HA 0.256 4.806 4.550 -0.000 0.000 0.285 98 Y C 1.515 177.425 175.900 0.018 0.000 1.168 98 Y CA -0.108 58.006 58.100 0.024 0.000 1.250 98 Y CB 0.040 38.523 38.460 0.039 0.000 1.130 98 Y HN 0.689 nan 8.280 nan 0.000 0.526 99 L N 0.578 121.870 121.223 0.115 0.000 2.079 99 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 99 L C 1.689 178.582 176.870 0.038 0.000 1.081 99 L CA 1.808 56.689 54.840 0.067 0.000 0.752 99 L CB -0.317 41.769 42.059 0.044 0.000 0.896 99 L HN 0.235 nan 8.230 nan 0.000 0.433 100 N N -0.518 118.186 118.700 0.007 0.000 2.268 100 N HA -0.025 4.715 4.740 -0.000 0.000 0.204 100 N C -0.357 175.135 175.510 -0.030 0.000 1.124 100 N CA -0.012 53.031 53.050 -0.012 0.000 0.838 100 N CB -0.017 38.456 38.487 -0.024 0.000 0.994 100 N HN 0.389 nan 8.380 nan 0.000 0.489 101 D N -0.646 119.736 120.400 -0.031 0.000 2.424 101 D HA 0.002 4.642 4.640 -0.000 0.000 0.244 101 D C 1.622 177.925 176.300 0.005 0.000 1.134 101 D CA -0.166 53.806 54.000 -0.046 0.000 0.881 101 D CB 1.451 42.244 40.800 -0.010 0.000 1.191 101 D HN -0.222 nan 8.370 nan 0.000 0.445 102 V N 4.714 124.625 119.914 -0.005 0.000 2.324 102 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 102 V C 2.283 178.393 176.094 0.027 0.000 1.060 102 V CA 1.868 64.173 62.300 0.008 0.000 1.042 102 V CB -0.594 31.230 31.823 0.002 0.000 0.650 102 V HN 0.644 nan 8.190 nan 0.000 0.450 103 R N -0.227 120.299 120.500 0.044 0.000 2.189 103 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 103 R C 2.491 178.829 176.300 0.065 0.000 1.092 103 R CA 1.283 57.417 56.100 0.057 0.000 0.989 103 R CB -0.387 29.958 30.300 0.075 0.000 0.876 103 R HN 0.475 nan 8.270 nan 0.000 0.457 104 S N 1.686 117.434 115.700 0.080 0.000 2.345 104 S HA -0.148 4.322 4.470 -0.000 0.000 0.219 104 S C 1.842 176.471 174.600 0.049 0.000 1.031 104 S CA 1.589 59.837 58.200 0.079 0.000 0.984 104 S CB -0.044 63.219 63.200 0.105 0.000 0.874 104 S HN 0.438 nan 8.310 nan 0.000 0.451 105 K N 1.601 122.024 120.400 0.038 0.000 2.097 105 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 105 K C 1.126 177.739 176.600 0.022 0.000 1.049 105 K CA 1.174 57.476 56.287 0.025 0.000 0.933 105 K CB -0.189 32.322 32.500 0.018 0.000 0.717 105 K HN 0.183 nan 8.250 nan 0.000 0.442 109 D N 0.854 121.261 120.400 0.011 0.000 2.092 109 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 109 D C 2.087 178.391 176.300 0.006 0.000 0.994 109 D CA 2.026 56.031 54.000 0.008 0.000 0.828 109 D CB -0.519 40.286 40.800 0.008 0.000 0.963 109 D HN 0.230 nan 8.370 nan 0.000 0.450 110 V N 1.906 121.824 119.914 0.007 0.000 2.214 110 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 110 V C 1.828 177.924 176.094 0.003 0.000 1.051 110 V CA 2.035 64.338 62.300 0.005 0.000 1.003 110 V CB -0.719 31.108 31.823 0.006 0.000 0.635 110 V HN 0.221 nan 8.190 nan 0.000 0.447 111 N N 0.076 118.778 118.700 0.003 0.000 2.571 111 N HA 0.072 4.812 4.740 -0.000 0.000 0.189 111 N C 1.214 176.724 175.510 -0.000 0.000 1.154 111 N CA 0.562 53.612 53.050 0.000 0.000 0.907 111 N CB 0.104 38.591 38.487 -0.001 0.000 0.977 111 N HN 0.679 nan 8.380 nan 0.000 0.449 112 G N 1.911 110.713 108.800 0.002 0.000 2.176 112 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 112 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 112 G C 0.064 174.965 174.900 0.001 0.000 1.024 112 G CA 0.458 45.559 45.100 0.001 0.000 0.755 112 G HN 0.485 nan 8.290 nan 0.000 0.507 113 I N -1.979 118.592 120.570 0.002 0.000 2.648 113 I HA 0.808 4.978 4.170 -0.000 0.000 0.304 113 I C 0.821 176.941 176.117 0.006 0.000 1.009 113 I CA -0.602 60.699 61.300 0.002 0.000 1.114 113 I CB 1.677 39.677 38.000 0.000 0.000 1.293 113 I HN 0.227 nan 8.210 nan 0.000 0.449 114 T N 0.713 115.270 114.554 0.005 0.000 2.855 114 T HA 0.070 4.420 4.350 -0.000 0.000 0.322 114 T C 1.003 175.711 174.700 0.013 0.000 1.088 114 T CA -0.070 62.035 62.100 0.008 0.000 1.104 114 T CB 0.899 69.771 68.868 0.006 0.000 0.996 114 T HN 0.901 nan 8.240 nan 0.000 0.549 115 R N 0.734 121.244 120.500 0.017 0.000 2.120 115 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 115 R C 2.475 178.794 176.300 0.031 0.000 1.123 115 R CA 1.492 57.607 56.100 0.025 0.000 0.975 115 R CB -0.514 29.800 30.300 0.024 0.000 0.866 115 R HN 0.758 nan 8.270 nan 0.000 0.446 116 S N 0.392 116.106 115.700 0.023 0.000 2.348 116 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 116 S C 1.988 176.601 174.600 0.022 0.000 1.033 116 S CA 1.195 59.410 58.200 0.024 0.000 1.010 116 S CB -0.224 62.984 63.200 0.014 0.000 0.891 116 S HN 0.557 nan 8.310 nan 0.000 0.442 117 A N 1.557 124.385 122.820 0.013 0.000 1.902 117 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 117 A C 2.333 179.924 177.584 0.012 0.000 1.181 117 A CA 1.776 53.817 52.037 0.007 0.000 0.623 117 A CB -1.050 17.950 19.000 0.001 0.000 0.818 117 A HN 0.519 nan 8.150 nan 0.000 0.443 118 A N -0.562 122.270 122.820 0.021 0.000 1.930 118 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 118 A C 2.386 179.998 177.584 0.046 0.000 1.175 118 A CA 1.793 53.847 52.037 0.029 0.000 0.627 118 A CB -1.297 17.723 19.000 0.033 0.000 0.815 118 A HN 0.704 nan 8.150 nan 0.000 0.443 119 G N 0.147 108.985 108.800 0.063 0.000 2.418 119 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 119 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 119 G C 1.403 176.324 174.900 0.035 0.000 1.158 119 G CA 1.100 46.265 45.100 0.109 0.000 0.771 119 G HN 0.349 nan 8.290 nan 0.000 0.545 120 I N 0.803 121.379 120.570 0.010 0.000 2.208 120 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 120 I C 2.654 178.747 176.117 -0.040 0.000 1.097 120 I CA 1.206 62.492 61.300 -0.023 0.000 1.363 120 I CB -0.887 37.109 38.000 -0.007 0.000 1.051 120 I HN 0.223 nan 8.210 nan 0.000 0.413 121 R N 0.768 121.257 120.500 -0.018 0.000 2.073 121 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 121 R C 2.292 178.575 176.300 -0.027 0.000 1.134 121 R CA 1.352 57.445 56.100 -0.012 0.000 0.952 121 R CB 0.002 30.299 30.300 -0.005 0.000 0.850 121 R HN 0.146 nan 8.270 nan 0.000 0.433 122 I N 1.469 122.020 120.570 -0.031 0.000 2.226 122 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 122 I C 1.657 177.622 176.117 -0.255 0.000 1.100 122 I CA 0.904 62.181 61.300 -0.038 0.000 1.374 122 I CB -1.632 36.434 38.000 0.110 0.000 1.057 122 I HN 0.211 nan 8.210 nan 0.000 0.413 126 D N 0.513 120.846 120.400 -0.113 0.000 2.162 126 D HA -0.007 4.633 4.640 -0.000 0.000 0.203 126 D C -0.102 175.899 176.300 -0.500 0.000 0.967 126 D CA 1.310 55.144 54.000 -0.277 0.000 0.840 126 D CB 0.202 40.834 40.800 -0.280 0.000 0.972 126 D HN 0.281 nan 8.370 nan 0.000 0.482 127 H N -0.590 118.415 119.070 -0.108 0.000 2.860 127 H HA 0.335 4.891 4.556 0.000 0.000 0.312 127 H C 0.795 176.001 175.328 -0.205 0.000 0.995 127 H CA -0.527 55.446 56.048 -0.125 0.000 1.311 127 H CB 1.690 31.389 29.762 -0.105 0.000 1.478 127 H HN -0.241 nan 8.280 nan 0.000 0.508 128 R N 2.113 122.493 120.500 -0.199 0.000 2.093 128 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 128 R C 0.017 176.064 176.300 -0.422 0.000 1.101 128 R CA 0.581 56.391 56.100 -0.483 0.000 0.979 128 R CB 0.165 30.125 30.300 -0.567 0.000 0.877 128 R HN 0.429 nan 8.270 nan 0.000 0.441 129 N N 1.348 119.906 118.700 -0.237 0.000 2.663 129 N HA -0.005 4.735 4.740 -0.000 0.000 0.250 129 N C -1.421 174.007 175.510 -0.138 0.000 1.129 129 N CA -0.085 52.852 53.050 -0.188 0.000 0.995 129 N CB 0.494 38.902 38.487 -0.132 0.000 1.324 129 N HN 0.206 nan 8.380 nan 0.000 0.512 130 S N 0.748 116.358 115.700 -0.150 0.000 2.697 130 S HA 0.733 5.203 4.470 -0.000 0.000 0.289 130 S C -0.994 173.542 174.600 -0.106 0.000 1.149 130 S CA -0.766 57.364 58.200 -0.118 0.000 0.850 130 S CB 1.445 64.586 63.200 -0.099 0.000 1.151 130 S HN 0.010 nan 8.310 nan 0.000 0.491 131 V N 1.564 121.419 119.914 -0.099 0.000 2.656 131 V HA 0.530 4.650 4.120 -0.000 0.000 0.307 131 V C -1.165 174.897 176.094 -0.054 0.000 1.051 131 V CA -0.780 61.468 62.300 -0.087 0.000 0.893 131 V CB 1.747 33.491 31.823 -0.131 0.000 0.999 131 V HN 0.824 nan 8.190 nan 0.000 0.426 132 I N 4.942 125.503 120.570 -0.016 0.000 2.339 132 I HA 0.470 4.639 4.170 -0.000 0.000 0.290 132 I C -0.263 175.862 176.117 0.014 0.000 0.994 132 I CA -0.627 60.672 61.300 -0.002 0.000 1.191 132 I CB 1.545 39.555 38.000 0.016 0.000 1.343 132 I HN 0.221 nan 8.210 nan 0.000 0.458 133 V N 6.937 126.853 119.914 0.003 0.000 2.350 133 V HA 0.424 4.544 4.120 -0.000 0.000 0.285 133 V C 0.017 176.115 176.094 0.008 0.000 1.014 133 V CA -0.518 61.788 62.300 0.011 0.000 0.831 133 V CB 2.020 33.842 31.823 -0.002 0.000 1.000 133 V HN 0.368 nan 8.190 nan 0.000 0.433 134 I N 4.188 124.765 120.570 0.012 0.000 2.330 134 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 134 I C 1.115 177.231 176.117 -0.001 0.000 1.001 134 I CA 0.034 61.337 61.300 0.004 0.000 1.193 134 I CB 1.187 39.188 38.000 0.002 0.000 1.345 134 I HN 0.686 nan 8.210 nan 0.000 0.461 135 G N 4.105 112.902 108.800 -0.006 0.000 3.274 135 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.250 135 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.250 135 G C 0.612 175.499 174.900 -0.021 0.000 1.024 135 G CA 0.040 45.132 45.100 -0.012 0.000 0.840 135 G HN 0.563 nan 8.290 nan 0.000 0.522 136 N N 0.033 118.721 118.700 -0.019 0.000 3.502 136 N HA 0.303 5.043 4.740 -0.000 0.000 0.226 136 N C 0.696 176.188 175.510 -0.030 0.000 1.133 136 N CA 0.627 53.661 53.050 -0.026 0.000 1.143 136 N CB 0.061 38.538 38.487 -0.016 0.000 1.346 136 N HN 0.055 nan 8.380 nan 0.000 0.720 137 A N 1.000 123.808 122.820 -0.020 0.000 2.309 137 A HA 0.450 4.770 4.320 -0.000 0.000 0.290 137 A C -1.829 175.743 177.584 -0.020 0.000 1.206 137 A CA -1.113 50.912 52.037 -0.019 0.000 0.850 137 A CB 0.591 19.586 19.000 -0.009 0.000 1.118 137 A HN 0.397 nan 8.150 nan 0.000 0.523 138 P HA -0.155 nan 4.420 nan 0.000 0.218 138 P C 1.737 179.026 177.300 -0.018 0.000 1.149 138 P CA 2.131 65.216 63.100 -0.024 0.000 0.817 138 P CB 0.049 31.733 31.700 -0.026 0.000 0.785 139 T N -2.986 111.560 114.554 -0.014 0.000 2.867 139 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 139 T C 1.897 176.591 174.700 -0.010 0.000 1.057 139 T CA 1.196 63.289 62.100 -0.011 0.000 1.136 139 T CB -1.111 67.754 68.868 -0.006 0.000 0.874 139 T HN -0.014 nan 8.240 nan 0.000 0.466 140 A N 1.323 124.139 122.820 -0.008 0.000 1.929 140 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 140 A C 2.274 179.853 177.584 -0.009 0.000 1.176 140 A CA 1.273 53.307 52.037 -0.005 0.000 0.628 140 A CB -0.765 18.235 19.000 -0.000 0.000 0.816 140 A HN 0.463 nan 8.150 nan 0.000 0.444 141 L N -0.099 121.116 121.223 -0.013 0.000 2.027 141 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 141 L C 2.237 179.094 176.870 -0.022 0.000 1.074 141 L CA 1.697 56.527 54.840 -0.016 0.000 0.745 141 L CB -0.632 41.414 42.059 -0.022 0.000 0.898 141 L HN 0.380 nan 8.230 nan 0.000 0.433 142 L N -0.424 120.785 121.223 -0.023 0.000 2.042 142 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 142 L C 2.613 179.467 176.870 -0.027 0.000 1.076 142 L CA 1.555 56.380 54.840 -0.026 0.000 0.749 142 L CB -0.626 41.420 42.059 -0.022 0.000 0.893 142 L HN 0.378 nan 8.230 nan 0.000 0.432 143 E N 0.839 121.026 120.200 -0.022 0.000 2.072 143 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 143 E C 1.160 177.743 176.600 -0.028 0.000 0.985 143 E CA 0.907 57.292 56.400 -0.024 0.000 0.801 143 E CB -0.083 29.607 29.700 -0.016 0.000 0.750 143 E HN 0.398 nan 8.360 nan 0.000 0.452 149 E N 2.103 122.112 120.200 -0.318 0.000 2.031 149 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 149 E C 1.223 177.731 176.600 -0.153 0.000 0.994 149 E CA 1.675 57.952 56.400 -0.204 0.000 0.800 149 E CB -0.006 29.659 29.700 -0.059 0.000 0.752 149 E HN 0.438 nan 8.360 nan 0.000 0.447 150 E N 0.164 120.250 120.200 -0.189 0.000 2.515 150 E HA -0.093 4.257 4.350 -0.000 0.000 0.201 150 E C 0.701 177.129 176.600 -0.287 0.000 1.071 150 E CA 0.401 56.689 56.400 -0.186 0.000 0.880 150 E CB 0.057 29.656 29.700 -0.168 0.000 0.828 150 E HN 0.162 nan 8.360 nan 0.000 0.540 151 N N -1.083 117.338 118.700 -0.465 0.000 2.166 151 N HA 0.099 4.839 4.740 -0.000 0.000 0.213 151 N C 0.374 175.585 175.510 -0.498 0.000 1.222 151 N CA 0.546 53.159 53.050 -0.729 0.000 0.900 151 N CB 1.684 39.141 38.487 -1.716 0.000 1.055 151 N HN 0.120 nan 8.380 nan 0.000 0.515 152 G N 0.372 109.032 108.800 -0.233 0.000 2.273 152 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.280 152 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.280 152 G C -0.743 174.310 174.900 0.255 0.000 1.047 152 G CA -0.200 44.981 45.100 0.136 0.000 0.869 152 G HN 0.259 nan 8.290 nan 0.000 0.502 153 W N 0.375 121.590 121.300 -0.141 0.000 1.705 153 W HA 0.587 5.247 4.660 -0.000 0.000 0.361 153 W C 0.516 176.945 176.519 -0.149 0.000 0.690 153 W CA -1.740 55.552 57.345 -0.088 0.000 1.989 153 W CB -1.069 28.334 29.460 -0.095 0.000 1.903 153 W HN 0.406 nan 8.180 nan 0.000 0.364 154 Y N 0.751 121.185 120.300 0.222 0.000 2.553 154 Y HA -0.142 4.408 4.550 -0.000 0.000 0.303 154 Y C 2.094 178.037 175.900 0.073 0.000 1.194 154 Y CA 0.864 59.042 58.100 0.130 0.000 1.305 154 Y CB -0.302 38.225 38.460 0.113 0.000 1.045 154 Y HN 0.174 nan 8.280 nan 0.000 0.514 155 D N -0.019 120.481 120.400 0.167 0.000 2.323 155 D HA -0.065 4.575 4.640 -0.000 0.000 0.209 155 D C 0.414 176.723 176.300 0.016 0.000 0.973 155 D CA 0.421 54.460 54.000 0.064 0.000 0.874 155 D CB 0.043 40.851 40.800 0.013 0.000 0.930 155 D HN 0.298 nan 8.370 nan 0.000 0.521 156 I N 3.553 124.144 120.570 0.036 0.000 2.363 156 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 156 I C -2.114 174.028 176.117 0.041 0.000 1.075 156 I CA -1.751 59.556 61.300 0.012 0.000 1.333 156 I CB 1.114 39.136 38.000 0.036 0.000 1.415 156 I HN -0.183 nan 8.210 nan 0.000 0.502 157 P HA 0.445 nan 4.420 nan 0.000 0.282 157 P C -0.772 176.614 177.300 0.143 0.000 1.259 157 P CA -0.413 62.753 63.100 0.110 0.000 0.826 157 P CB 1.991 33.702 31.700 0.018 0.000 1.064 158 I N 1.035 121.749 120.570 0.239 0.000 2.466 158 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 158 I C -0.204 176.035 176.117 0.205 0.000 1.026 158 I CA -1.193 60.216 61.300 0.182 0.000 1.078 158 I CB 2.464 40.543 38.000 0.131 0.000 1.249 158 I HN -0.037 nan 8.210 nan 0.000 0.429 159 V N 5.562 125.562 119.914 0.143 0.000 2.284 159 V HA 0.311 4.431 4.120 -0.000 0.000 0.260 159 V C 0.784 176.913 176.094 0.058 0.000 1.084 159 V CA -0.307 62.050 62.300 0.095 0.000 0.894 159 V CB 0.804 32.687 31.823 0.101 0.000 1.119 159 V HN 0.907 nan 8.190 nan 0.000 0.484 160 G N 6.062 114.897 108.800 0.057 0.000 2.741 160 G HA2 0.501 4.461 3.960 -0.000 0.000 0.336 160 G HA3 0.501 4.461 3.960 -0.000 0.000 0.336 160 G C -0.003 174.907 174.900 0.017 0.000 1.022 160 G CA -0.253 44.865 45.100 0.030 0.000 1.193 160 G HN 0.541 nan 8.290 nan 0.000 0.455 161 I N 3.517 124.092 120.570 0.007 0.000 3.064 161 I HA 0.219 4.389 4.170 -0.000 0.000 0.340 161 I C -2.283 173.824 176.117 -0.017 0.000 1.405 161 I CA -2.360 58.939 61.300 -0.002 0.000 0.912 161 I CB 0.218 38.217 38.000 -0.001 0.000 1.993 161 I HN 0.252 nan 8.210 nan 0.000 0.547 162 P HA 0.201 nan 4.420 nan 0.000 0.272 162 P C -0.084 177.177 177.300 -0.065 0.000 1.230 162 P CA 0.073 63.149 63.100 -0.039 0.000 0.788 162 P CB 1.934 33.612 31.700 -0.036 0.000 0.949 163 V N 0.373 120.233 119.914 -0.090 0.000 2.850 163 V HA 0.845 4.965 4.120 -0.000 0.000 0.315 163 V C 0.830 176.798 176.094 -0.209 0.000 1.064 163 V CA 0.425 62.633 62.300 -0.153 0.000 0.979 163 V CB 0.914 32.654 31.823 -0.139 0.000 1.039 163 V HN 1.137 nan 8.190 nan 0.000 0.452 164 G N 1.304 109.868 108.800 -0.394 0.000 2.359 164 G HA2 0.151 4.111 3.960 -0.000 0.000 0.303 164 G HA3 0.151 4.111 3.960 -0.000 0.000 0.303 164 G C -0.941 173.507 174.900 -0.753 0.000 1.293 164 G CA -0.427 44.395 45.100 -0.463 0.000 0.964 164 G HN 0.403 nan 8.290 nan 0.000 0.531 165 F N -0.564 119.208 119.950 -0.296 0.000 2.414 165 F HA 0.479 5.006 4.527 -0.000 0.000 0.215 165 F C 2.667 178.242 175.800 -0.375 0.000 1.071 165 F CA 0.308 57.906 58.000 -0.670 0.000 1.042 165 F CB -0.563 38.092 39.000 -0.576 0.000 1.308 165 F HN 0.328 nan 8.300 nan 0.000 0.639 166 I N 0.756 121.360 120.570 0.057 0.000 2.315 166 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 166 I C 1.904 178.050 176.117 0.049 0.000 1.117 166 I CA 1.134 62.487 61.300 0.088 0.000 1.404 166 I CB -0.528 37.521 38.000 0.082 0.000 1.071 166 I HN 0.331 nan 8.210 nan 0.000 0.419 167 N N 1.265 119.983 118.700 0.029 0.000 2.166 167 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 167 N C 1.951 177.457 175.510 -0.007 0.000 1.019 167 N CA 1.639 54.696 53.050 0.010 0.000 0.856 167 N CB -0.180 38.311 38.487 0.008 0.000 0.993 167 N HN 0.356 nan 8.380 nan 0.000 0.426 168 A N 0.727 123.528 122.820 -0.032 0.000 1.898 168 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 168 A C 2.553 180.137 177.584 0.000 0.000 1.181 168 A CA 1.368 53.381 52.037 -0.040 0.000 0.620 168 A CB -0.576 18.367 19.000 -0.096 0.000 0.819 168 A HN 0.205 nan 8.150 nan 0.000 0.442 169 S N -0.194 115.532 115.700 0.043 0.000 2.368 169 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 169 S C 1.986 176.608 174.600 0.036 0.000 1.030 169 S CA 1.532 59.777 58.200 0.075 0.000 0.999 169 S CB -0.234 63.058 63.200 0.154 0.000 0.844 169 S HN 0.580 nan 8.310 nan 0.000 0.459 170 K N 1.237 121.654 120.400 0.030 0.000 2.063 170 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 170 K C 2.394 178.990 176.600 -0.007 0.000 1.048 170 K CA 1.233 57.527 56.287 0.013 0.000 0.928 170 K CB -0.339 32.169 32.500 0.013 0.000 0.713 170 K HN 0.343 nan 8.250 nan 0.000 0.442 171 A N 1.850 124.663 122.820 -0.012 0.000 1.902 171 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 171 A C 1.846 179.402 177.584 -0.046 0.000 1.181 171 A CA 1.489 53.509 52.037 -0.027 0.000 0.623 171 A CB -0.236 18.749 19.000 -0.026 0.000 0.818 171 A HN 0.208 nan 8.150 nan 0.000 0.443 172 K N -0.376 119.999 120.400 -0.041 0.000 2.296 172 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 172 K C 1.720 178.268 176.600 -0.087 0.000 1.048 172 K CA 1.057 57.304 56.287 -0.066 0.000 0.966 172 K CB -0.042 32.440 32.500 -0.031 0.000 0.754 172 K HN 0.605 nan 8.250 nan 0.000 0.466 173 E N 0.143 120.313 120.200 -0.050 0.000 2.106 173 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 173 E C 2.115 178.674 176.600 -0.069 0.000 0.984 173 E CA 0.927 57.300 56.400 -0.045 0.000 0.806 173 E CB -0.025 29.665 29.700 -0.016 0.000 0.750 173 E HN 0.423 nan 8.360 nan 0.000 0.458 174 G N 1.264 110.022 108.800 -0.070 0.000 2.403 174 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 174 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 174 G C 1.534 176.360 174.900 -0.124 0.000 1.154 174 G CA 0.092 45.150 45.100 -0.070 0.000 0.784 174 G HN 0.102 nan 8.290 nan 0.000 0.538 175 L N 1.163 122.267 121.223 -0.199 0.000 1.970 175 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 175 L C 2.828 179.354 176.870 -0.575 0.000 1.071 175 L CA 1.744 56.358 54.840 -0.376 0.000 0.751 175 L CB -0.381 41.398 42.059 -0.467 0.000 0.889 175 L HN 0.248 nan 8.230 nan 0.000 0.432 176 V N -3.931 115.653 119.914 -0.551 0.000 3.519 176 V HA -0.045 4.075 4.120 -0.000 0.000 0.272 176 V C 1.276 177.323 176.094 -0.079 0.000 1.238 176 V CA 1.358 63.457 62.300 -0.336 0.000 1.194 176 V CB -0.332 31.441 31.823 -0.085 0.000 0.923 176 V HN 0.398 nan 8.190 nan 0.000 0.517 177 S N -0.750 114.901 115.700 -0.082 0.000 2.653 177 S HA 0.175 4.645 4.470 -0.000 0.000 0.259 177 S C 1.137 175.765 174.600 0.045 0.000 1.076 177 S CA 0.332 58.533 58.200 0.002 0.000 1.051 177 S CB 0.445 63.640 63.200 -0.009 0.000 0.994 177 S HN 0.864 nan 8.310 nan 0.000 0.552 178 S N 1.422 117.144 115.700 0.037 0.000 2.625 178 S HA 0.223 4.692 4.470 -0.000 0.000 0.258 178 S C 0.452 175.194 174.600 0.236 0.000 1.256 178 S CA 0.079 58.354 58.200 0.125 0.000 0.983 178 S CB -0.017 63.245 63.200 0.103 0.000 1.032 178 S HN 0.381 nan 8.310 nan 0.000 0.572 179 H N -0.876 118.323 119.070 0.214 0.000 2.520 179 H HA 0.489 5.045 4.556 -0.000 0.000 0.284 179 H C -0.294 175.271 175.328 0.394 0.000 1.037 179 H CA -0.572 55.609 56.048 0.222 0.000 1.168 179 H CB -0.572 29.231 29.762 0.069 0.000 1.497 179 H HN 0.442 nan 8.280 nan 0.000 0.547 180 I N 1.399 122.170 120.570 0.335 0.000 2.396 180 I HA 0.095 4.265 4.170 -0.000 0.000 0.292 180 I C 0.166 176.474 176.117 0.318 0.000 0.999 180 I CA -0.755 60.714 61.300 0.281 0.000 1.310 180 I CB 1.089 39.194 38.000 0.174 0.000 1.404 180 I HN 0.093 nan 8.210 nan 0.000 0.496 181 E N 6.215 126.576 120.200 0.267 0.000 2.338 181 E HA 0.271 4.621 4.350 -0.000 0.000 0.272 181 E C -0.999 175.863 176.600 0.437 0.000 1.029 181 E CA 0.144 56.721 56.400 0.296 0.000 0.872 181 E CB 1.145 30.966 29.700 0.202 0.000 1.015 181 E HN 0.534 nan 8.360 nan 0.000 0.417 182 Y N -0.133 120.330 120.300 0.272 0.000 2.871 182 Y HA 0.669 5.219 4.550 -0.000 0.000 0.331 182 Y C -1.581 174.084 175.900 -0.392 0.000 1.378 182 Y CA -1.276 56.874 58.100 0.082 0.000 1.079 182 Y CB 1.292 39.766 38.460 0.024 0.000 1.441 182 Y HN 0.417 nan 8.280 nan 0.000 0.446 183 I N 1.457 121.724 120.570 -0.504 0.000 2.692 183 I HA 0.686 4.856 4.170 -0.000 0.000 0.293 183 I C -1.363 174.755 176.117 0.002 0.000 1.200 183 I CA -0.176 60.766 61.300 -0.596 0.000 1.036 183 I CB 2.090 39.414 38.000 -1.127 0.000 1.258 183 I HN 0.921 nan 8.210 nan 0.000 0.421 184 S N 4.471 120.240 115.700 0.115 0.000 2.790 184 S HA 0.798 5.268 4.470 -0.000 0.000 0.292 184 S C -1.915 172.736 174.600 0.084 0.000 1.197 184 S CA -0.435 57.839 58.200 0.124 0.000 0.851 184 S CB 1.972 65.276 63.200 0.174 0.000 1.217 184 S HN 0.428 nan 8.310 nan 0.000 0.526 185 V N 2.354 122.305 119.914 0.060 0.000 2.577 185 V HA 0.500 4.620 4.120 -0.000 0.000 0.303 185 V C -0.653 175.466 176.094 0.043 0.000 1.042 185 V CA -0.806 61.522 62.300 0.047 0.000 0.872 185 V CB 1.752 33.592 31.823 0.029 0.000 0.998 185 V HN 0.823 nan 8.190 nan 0.000 0.423 186 E N 2.764 122.988 120.200 0.040 0.000 2.360 186 E HA 0.536 4.886 4.350 -0.000 0.000 0.269 186 E C 0.661 177.272 176.600 0.019 0.000 1.022 186 E CA 0.992 57.410 56.400 0.029 0.000 0.887 186 E CB 1.487 31.200 29.700 0.021 0.000 0.990 186 E HN 1.098 nan 8.360 nan 0.000 0.426 187 G N 2.468 111.280 108.800 0.019 0.000 2.384 187 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.204 187 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.204 187 G C 0.036 175.001 174.900 0.109 0.000 1.237 187 G CA -0.331 44.763 45.100 -0.010 0.000 1.060 187 G HN 0.749 nan 8.290 nan 0.000 0.514 188 H N 0.443 119.514 119.070 0.002 0.000 2.595 188 H HA 0.166 4.722 4.556 0.000 0.000 0.265 188 H C 1.247 176.518 175.328 -0.095 0.000 0.953 188 H CA -0.338 55.680 56.048 -0.050 0.000 1.197 188 H CB 0.270 30.029 29.762 -0.005 0.000 1.438 188 H HN 0.084 nan 8.280 nan 0.000 0.531 189 R N 1.503 122.043 120.500 0.067 0.000 2.623 189 R HA 0.270 4.610 4.340 -0.000 0.000 0.271 189 R C 0.521 176.814 176.300 -0.010 0.000 1.043 189 R CA 0.369 56.477 56.100 0.013 0.000 1.083 189 R CB 0.648 30.959 30.300 0.017 0.000 0.974 189 R HN 0.514 nan 8.270 nan 0.000 0.436 190 G N -1.398 107.383 108.800 -0.032 0.000 2.341 190 G HA2 0.499 4.459 3.960 -0.000 0.000 0.299 190 G HA3 0.499 4.459 3.960 -0.000 0.000 0.299 190 G C -0.817 174.059 174.900 -0.041 0.000 1.274 190 G CA 0.196 45.275 45.100 -0.035 0.000 0.853 190 G HN 0.808 nan 8.290 nan 0.000 0.493 191 G N -1.819 106.958 108.800 -0.038 0.000 2.406 191 G HA2 0.415 4.375 3.960 -0.000 0.000 0.680 191 G HA3 0.415 4.375 3.960 -0.000 0.000 0.680 191 G C 0.752 175.637 174.900 -0.024 0.000 1.338 191 G CA 0.588 45.667 45.100 -0.035 0.000 0.941 191 G HN 1.507 nan 8.290 nan 0.000 0.633 192 S N 0.799 116.486 115.700 -0.021 0.000 2.370 192 S HA -0.067 4.403 4.470 -0.000 0.000 0.226 192 S C -0.025 174.564 174.600 -0.017 0.000 1.033 192 S CA 2.326 60.516 58.200 -0.016 0.000 1.011 192 S CB -0.634 62.560 63.200 -0.010 0.000 0.852 192 S HN 0.550 nan 8.310 nan 0.000 0.457 193 P HA -0.058 nan 4.420 nan 0.000 0.215 193 P C 1.286 178.571 177.300 -0.025 0.000 1.157 193 P CA 0.980 64.067 63.100 -0.021 0.000 0.868 193 P CB -0.084 31.598 31.700 -0.030 0.000 0.788 194 I N -0.794 119.761 120.570 -0.024 0.000 2.202 194 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 194 I C 2.365 178.478 176.117 -0.006 0.000 1.091 194 I CA 1.451 62.740 61.300 -0.018 0.000 1.368 194 I CB -0.927 37.063 38.000 -0.017 0.000 1.058 194 I HN -0.092 nan 8.210 nan 0.000 0.410 195 A N 0.943 123.760 122.820 -0.006 0.000 1.883 195 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 195 A C 2.536 180.121 177.584 0.002 0.000 1.186 195 A CA 2.184 54.224 52.037 0.005 0.000 0.624 195 A CB -0.947 18.053 19.000 -0.000 0.000 0.822 195 A HN 0.449 nan 8.150 nan 0.000 0.444 196 A N 0.087 122.893 122.820 -0.023 0.000 1.930 196 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 196 A C 2.503 180.045 177.584 -0.070 0.000 1.175 196 A CA 2.285 54.286 52.037 -0.059 0.000 0.627 196 A CB -0.941 18.007 19.000 -0.086 0.000 0.815 196 A HN 1.053 nan 8.150 nan 0.000 0.443 197 S N 0.016 115.692 115.700 -0.041 0.000 2.402 197 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 197 S C 1.862 176.480 174.600 0.030 0.000 1.021 197 S CA 1.299 59.486 58.200 -0.022 0.000 0.974 197 S CB -0.714 62.484 63.200 -0.003 0.000 0.800 197 S HN 0.474 nan 8.310 nan 0.000 0.484 198 I N 1.363 121.972 120.570 0.064 0.000 2.226 198 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 198 I C 2.457 178.751 176.117 0.294 0.000 1.100 198 I CA 1.089 62.487 61.300 0.163 0.000 1.374 198 I CB -0.423 37.680 38.000 0.171 0.000 1.057 198 I HN 0.227 nan 8.210 nan 0.000 0.413 199 V N 0.955 120.975 119.914 0.177 0.000 2.307 199 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 199 V C 1.918 178.125 176.094 0.188 0.000 1.045 199 V CA 2.338 64.731 62.300 0.156 0.000 1.024 199 V CB -1.031 30.801 31.823 0.015 0.000 0.651 199 V HN 0.467 nan 8.190 nan 0.000 0.449 200 N N 0.569 119.307 118.700 0.063 0.000 2.205 200 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 200 N C 1.892 177.506 175.510 0.175 0.000 1.015 200 N CA 1.114 54.186 53.050 0.037 0.000 0.862 200 N CB -0.390 38.015 38.487 -0.136 0.000 0.986 200 N HN 0.549 nan 8.380 nan 0.000 0.429 201 G N -0.021 108.901 108.800 0.203 0.000 2.462 201 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 201 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 201 G C 1.019 176.137 174.900 0.362 0.000 1.121 201 G CA 0.390 45.637 45.100 0.244 0.000 0.758 201 G HN 0.247 nan 8.290 nan 0.000 0.559 202 F N 1.553 121.668 119.950 0.276 0.000 2.502 202 F HA 0.138 4.665 4.527 -0.000 0.000 0.298 202 F C 2.716 178.685 175.800 0.281 0.000 1.111 202 F CA 0.413 58.608 58.000 0.325 0.000 1.445 202 F CB -0.258 38.809 39.000 0.112 0.000 1.081 202 F HN 0.168 nan 8.300 nan 0.000 0.558 203 G N 0.120 109.107 108.800 0.312 0.000 2.503 203 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 203 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 203 G C 1.819 176.760 174.900 0.069 0.000 1.131 203 G CA 0.650 45.852 45.100 0.170 0.000 0.756 203 G HN 0.265 nan 8.290 nan 0.000 0.572 204 R N -0.803 119.672 120.500 -0.042 0.000 2.285 204 R HA 0.041 4.381 4.340 -0.000 0.000 0.213 204 R C 0.730 176.667 176.300 -0.603 0.000 1.068 204 R CA 0.550 56.407 56.100 -0.405 0.000 1.004 204 R CB -0.158 29.694 30.300 -0.746 0.000 0.873 204 R HN 0.483 nan 8.270 nan 0.000 0.467 205 F N -0.369 119.601 119.950 0.034 0.000 2.735 205 F HA 0.295 4.822 4.527 -0.000 0.000 0.304 205 F C 0.330 176.168 175.800 0.065 0.000 1.119 205 F CA -0.332 57.706 58.000 0.062 0.000 1.280 205 F CB 0.323 39.409 39.000 0.143 0.000 0.994 205 F HN -0.189 nan 8.300 nan 0.000 0.520 206 L N 0.000 121.311 121.223 0.146 0.000 2.949 206 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 206 L CA 0.000 54.900 54.840 0.101 0.000 0.813 206 L CB 0.000 42.114 42.059 0.091 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502