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 2xvo_1_A DATA FIRST_RESID 9 DATA SEQUENCE SQQVEWVFIP VIKDVTYEFK VDNNDNITEL YVNGNKLGPA SSLEMDFYFD DATA SEQUENCE VDVSNNQVRK FNNVFVLFGV IATKDSNKIK MQLTLNPCDF VRGFVFPSQD DATA SEQUENCE PSQLNNIFAS NNKVSVSEKA FAILNRKKEG AVSSTINVYI TQNTYTGNTK DATA SEQUENCE IEKIQQNTII IEKNTGIVFK IPNDMLNIFR YSTT 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.733 174.600 0.221 0.000 1.055 9 S CA 0.000 58.265 58.200 0.108 0.000 1.107 9 S CB 0.000 63.268 63.200 0.114 0.000 0.593 10 Q N 0.914 120.802 119.800 0.147 0.000 2.472 10 Q HA 0.301 2.295 4.340 -3.909 0.000 0.208 10 Q C 1.654 177.734 176.000 0.133 0.000 0.958 10 Q CA 1.107 56.992 55.803 0.136 0.000 0.932 10 Q CB -0.114 28.654 28.738 0.051 0.000 1.007 10 Q HN 0.614 nan 8.270 nan 0.000 0.508 11 Q N -0.369 119.495 119.800 0.107 0.000 2.360 11 Q HA 0.110 2.105 4.340 -3.909 0.000 0.202 11 Q C -0.396 175.652 176.000 0.080 0.000 0.915 11 Q CA 0.098 55.948 55.803 0.078 0.000 0.943 11 Q CB 0.664 29.430 28.738 0.047 0.000 1.064 11 Q HN 0.089 nan 8.270 nan 0.000 0.511 12 V N 1.576 121.552 119.914 0.104 0.000 2.785 12 V HA 0.115 1.889 4.120 -3.909 0.000 0.300 12 V C 0.078 176.234 176.094 0.104 0.000 1.062 12 V CA -0.663 61.658 62.300 0.036 0.000 1.029 12 V CB 1.517 33.277 31.823 -0.104 0.000 1.024 12 V HN 0.333 nan 8.190 nan 0.000 0.477 13 E N 2.981 123.201 120.200 0.033 0.000 2.292 13 E HA -0.006 1.999 4.350 -3.909 0.000 0.265 13 E C -1.443 175.199 176.600 0.069 0.000 1.093 13 E CA -0.231 56.221 56.400 0.088 0.000 0.922 13 E CB 0.289 30.030 29.700 0.069 0.000 1.001 13 E HN 0.505 nan 8.360 nan 0.000 0.444 14 W N 4.067 125.386 121.300 0.032 0.000 2.417 14 W HA 0.410 2.720 4.660 -3.916 0.000 0.317 14 W C -0.375 176.204 176.519 0.100 0.000 1.121 14 W CA -0.592 56.774 57.345 0.035 0.000 1.208 14 W CB 1.339 30.782 29.460 -0.027 0.000 1.253 14 W HN 0.238 nan 8.180 nan 0.000 0.533 15 V N 5.483 125.619 119.914 0.371 0.000 2.628 15 V HA 0.507 2.282 4.120 -3.909 0.000 0.306 15 V C -1.091 175.250 176.094 0.411 0.000 1.045 15 V CA -1.260 61.264 62.300 0.373 0.000 0.905 15 V CB 1.343 33.389 31.823 0.372 0.000 0.997 15 V HN 0.295 nan 8.190 nan 0.000 0.436 16 F N 7.288 127.379 119.950 0.235 0.000 2.438 16 F HA 0.576 2.758 4.527 -3.908 0.000 0.356 16 F C -0.022 175.988 175.800 0.349 0.000 1.099 16 F CA -0.880 57.253 58.000 0.223 0.000 1.185 16 F CB 0.572 39.735 39.000 0.272 0.000 1.115 16 F HN 0.372 nan 8.300 nan 0.000 0.526 17 I N 8.817 129.272 120.570 -0.192 0.000 2.405 17 I HA 0.263 2.088 4.170 -3.909 0.000 0.280 17 I C -2.373 173.416 176.117 -0.548 0.000 1.027 17 I CA -2.114 59.096 61.300 -0.149 0.000 1.161 17 I CB 1.218 39.240 38.000 0.036 0.000 1.300 17 I HN 0.403 nan 8.210 nan 0.000 0.463 18 P HA 0.032 nan 4.420 nan 0.000 0.268 18 P C -0.441 176.621 177.300 -0.396 0.000 1.205 18 P CA -0.054 62.758 63.100 -0.479 0.000 0.771 18 P CB 0.768 32.344 31.700 -0.208 0.000 0.858 19 V N 5.440 125.036 119.914 -0.530 0.000 2.318 19 V HA 0.371 2.145 4.120 -3.909 0.000 0.271 19 V C 0.544 176.359 176.094 -0.466 0.000 1.030 19 V CA -0.130 61.716 62.300 -0.756 0.000 0.844 19 V CB -0.133 30.978 31.823 -1.187 0.000 1.015 19 V HN 0.417 nan 8.190 nan 0.000 0.460 20 I N 1.290 121.705 120.570 -0.258 0.000 3.145 20 I HA 0.659 2.483 4.170 -3.909 0.000 0.313 20 I C -0.202 175.922 176.117 0.012 0.000 1.122 20 I CA -1.330 59.736 61.300 -0.390 0.000 0.987 20 I CB 1.980 39.624 38.000 -0.593 0.000 1.236 20 I HN 0.329 nan 8.210 nan 0.000 0.453 21 K N 1.680 122.183 120.400 0.172 0.000 2.436 21 K HA 0.019 1.994 4.320 -3.909 0.000 0.275 21 K C -0.357 176.289 176.600 0.076 0.000 0.999 21 K CA 0.635 57.027 56.287 0.174 0.000 0.980 21 K CB 0.165 32.798 32.500 0.223 0.000 0.919 21 K HN 0.845 nan 8.250 nan 0.000 0.484 22 D N 0.240 120.667 120.400 0.045 0.000 3.012 22 D HA -0.156 2.138 4.640 -3.909 0.000 0.222 22 D C -0.830 175.429 176.300 -0.068 0.000 1.167 22 D CA 0.711 54.707 54.000 -0.007 0.000 0.854 22 D CB -1.189 39.608 40.800 -0.005 0.000 1.107 22 D HN 0.141 nan 8.370 nan 0.000 0.421 23 V N 0.367 120.229 119.914 -0.088 0.000 2.628 23 V HA 0.490 2.265 4.120 -3.909 0.000 0.306 23 V C 0.591 176.487 176.094 -0.329 0.000 1.045 23 V CA -0.436 61.697 62.300 -0.278 0.000 0.905 23 V CB 2.371 33.961 31.823 -0.389 0.000 0.997 23 V HN -0.033 nan 8.190 nan 0.000 0.436 24 T N 3.976 118.269 114.554 -0.434 0.000 2.794 24 T HA 0.626 2.631 4.350 -3.909 0.000 0.280 24 T C -1.155 173.237 174.700 -0.513 0.000 0.987 24 T CA -0.129 61.794 62.100 -0.295 0.000 0.993 24 T CB 0.601 69.373 68.868 -0.160 0.000 0.939 24 T HN 0.442 nan 8.240 nan 0.000 0.449 25 Y N 1.466 121.722 120.300 -0.073 0.000 2.328 25 Y HA 0.425 2.628 4.550 -3.913 0.000 0.333 25 Y C 0.561 176.439 175.900 -0.037 0.000 0.958 25 Y CA -0.950 57.084 58.100 -0.111 0.000 1.167 25 Y CB 1.172 39.608 38.460 -0.040 0.000 1.151 25 Y HN 0.574 nan 8.280 nan 0.000 0.470 26 E N 3.782 123.970 120.200 -0.021 0.000 2.155 26 E HA 0.374 2.379 4.350 -3.909 0.000 0.264 26 E C -1.482 175.124 176.600 0.010 0.000 0.886 26 E CA -0.682 55.758 56.400 0.067 0.000 0.752 26 E CB 1.280 30.994 29.700 0.024 0.000 1.133 26 E HN 0.399 nan 8.360 nan 0.000 0.414 27 F N 2.818 122.842 119.950 0.125 0.000 2.410 27 F HA 0.284 2.491 4.527 -3.868 0.000 0.349 27 F C 0.670 176.570 175.800 0.166 0.000 1.117 27 F CA -0.772 57.319 58.000 0.152 0.000 1.104 27 F CB 0.896 40.045 39.000 0.248 0.000 1.122 27 F HN -0.008 nan 8.300 nan 0.000 0.483 28 K N 3.740 124.328 120.400 0.314 0.000 2.234 28 K HA 0.533 2.507 4.320 -3.909 0.000 0.277 28 K C -0.845 175.908 176.600 0.254 0.000 1.038 28 K CA -0.462 55.971 56.287 0.243 0.000 0.888 28 K CB 1.999 34.629 32.500 0.215 0.000 1.091 28 K HN 0.332 nan 8.250 nan 0.000 0.467 29 V N 3.619 123.669 119.914 0.227 0.000 2.448 29 V HA 0.101 1.876 4.120 -3.909 0.000 0.295 29 V C 0.079 176.268 176.094 0.158 0.000 1.025 29 V CA -1.035 61.406 62.300 0.235 0.000 0.859 29 V CB 1.737 33.750 31.823 0.316 0.000 0.988 29 V HN 0.786 nan 8.190 nan 0.000 0.431 30 D N 3.103 123.585 120.400 0.138 0.000 2.506 30 D HA 0.093 2.388 4.640 -3.909 0.000 0.272 30 D C 0.917 177.272 176.300 0.092 0.000 1.214 30 D CA -0.668 53.390 54.000 0.097 0.000 1.067 30 D CB 0.441 41.289 40.800 0.080 0.000 1.117 30 D HN 0.283 nan 8.370 nan 0.000 0.578 31 N N -0.933 117.807 118.700 0.067 0.000 2.364 31 N HA -0.127 2.268 4.740 -3.909 0.000 0.183 31 N C 0.333 175.883 175.510 0.066 0.000 1.022 31 N CA 0.848 53.934 53.050 0.060 0.000 0.883 31 N CB -0.379 38.133 38.487 0.042 0.000 0.965 31 N HN 0.450 nan 8.380 nan 0.000 0.438 32 N N 0.093 118.833 118.700 0.068 0.000 2.322 32 N HA 0.026 2.421 4.740 -3.909 0.000 0.194 32 N C -0.734 174.826 175.510 0.083 0.000 1.126 32 N CA 0.054 53.143 53.050 0.065 0.000 0.845 32 N CB 0.396 38.914 38.487 0.052 0.000 0.976 32 N HN 0.066 nan 8.380 nan 0.000 0.475 33 D N 0.227 120.694 120.400 0.111 0.000 2.870 33 D HA -0.157 2.138 4.640 -3.909 0.000 0.228 33 D C -0.883 175.502 176.300 0.141 0.000 1.147 33 D CA 0.911 54.996 54.000 0.142 0.000 0.757 33 D CB -1.375 39.500 40.800 0.124 0.000 1.091 33 D HN 0.358 nan 8.370 nan 0.000 0.429 34 N N 0.125 118.902 118.700 0.130 0.000 2.417 34 N HA 0.447 2.842 4.740 -3.909 0.000 0.300 34 N C 0.505 176.116 175.510 0.167 0.000 1.102 34 N CA -0.476 52.649 53.050 0.126 0.000 0.886 34 N CB 1.032 39.567 38.487 0.080 0.000 1.203 34 N HN 0.103 nan 8.380 nan 0.000 0.496 35 I N 1.282 121.971 120.570 0.199 0.000 2.436 35 I HA -0.008 1.817 4.170 -3.909 0.000 0.289 35 I C 1.689 177.909 176.117 0.171 0.000 1.083 35 I CA 0.065 61.517 61.300 0.255 0.000 1.372 35 I CB 0.554 38.780 38.000 0.376 0.000 1.408 35 I HN 0.642 nan 8.210 nan 0.000 0.516 36 T N 1.405 116.053 114.554 0.157 0.000 3.044 36 T HA 0.235 2.240 4.350 -3.909 0.000 0.255 36 T C 0.469 175.219 174.700 0.085 0.000 1.073 36 T CA 0.210 62.370 62.100 0.101 0.000 1.125 36 T CB 0.213 69.134 68.868 0.088 0.000 0.908 36 T HN 0.512 nan 8.240 nan 0.000 0.480 37 E N -0.271 119.989 120.200 0.101 0.000 2.390 37 E HA 0.659 2.664 4.350 -3.909 0.000 0.280 37 E C -2.193 174.356 176.600 -0.086 0.000 0.992 37 E CA -0.785 55.596 56.400 -0.032 0.000 0.790 37 E CB 2.345 31.936 29.700 -0.181 0.000 1.248 37 E HN 0.159 nan 8.360 nan 0.000 0.447 38 L N 2.095 123.101 121.223 -0.362 0.000 2.356 38 L HA 0.561 2.556 4.340 -3.909 0.000 0.277 38 L C -1.895 174.593 176.870 -0.637 0.000 0.996 38 L CA -0.452 54.028 54.840 -0.599 0.000 0.822 38 L CB 0.697 42.154 42.059 -1.004 0.000 1.256 38 L HN 0.529 nan 8.230 nan 0.000 0.413 39 Y N 4.237 124.302 120.300 -0.391 0.000 2.331 39 Y HA 0.608 2.809 4.550 -3.916 0.000 0.338 39 Y C -0.210 175.458 175.900 -0.386 0.000 0.976 39 Y CA -0.684 57.221 58.100 -0.325 0.000 1.137 39 Y CB 1.955 40.280 38.460 -0.225 0.000 1.172 39 Y HN 0.311 nan 8.280 nan 0.000 0.478 40 V N 4.074 123.808 119.914 -0.300 0.000 2.334 40 V HA 0.205 1.980 4.120 -3.909 0.000 0.281 40 V C -0.073 175.793 176.094 -0.380 0.000 1.016 40 V CA -1.159 60.871 62.300 -0.451 0.000 0.832 40 V CB 0.962 32.489 31.823 -0.494 0.000 0.999 40 V HN 0.897 nan 8.190 nan 0.000 0.439 41 N N 4.158 122.619 118.700 -0.399 0.000 2.716 41 N HA -0.225 2.169 4.740 -3.909 0.000 0.250 41 N C 1.265 176.667 175.510 -0.181 0.000 1.033 41 N CA 1.720 54.601 53.050 -0.280 0.000 0.727 41 N CB -0.990 37.327 38.487 -0.284 0.000 0.950 41 N HN 1.464 nan 8.380 nan 0.000 0.541 42 G N -1.651 107.072 108.800 -0.128 0.000 2.179 42 G HA2 -0.338 1.277 3.960 -3.909 0.000 0.260 42 G HA3 -0.338 1.277 3.960 -3.909 0.000 0.260 42 G C -0.042 174.889 174.900 0.052 0.000 0.977 42 G CA 0.299 45.370 45.100 -0.047 0.000 0.641 42 G HN 0.523 nan 8.290 nan 0.000 0.533 43 N N 0.865 119.537 118.700 -0.046 0.000 2.419 43 N HA 0.311 2.706 4.740 -3.909 0.000 0.264 43 N C 0.084 175.483 175.510 -0.185 0.000 1.031 43 N CA -0.174 52.819 53.050 -0.096 0.000 0.951 43 N CB 1.558 39.937 38.487 -0.179 0.000 1.101 43 N HN 0.487 nan 8.380 nan 0.000 0.488 44 K N 2.224 122.485 120.400 -0.232 0.000 2.298 44 K HA 0.191 2.165 4.320 -3.909 0.000 0.280 44 K C -0.966 175.368 176.600 -0.444 0.000 1.032 44 K CA -0.324 55.615 56.287 -0.580 0.000 0.958 44 K CB 0.483 32.710 32.500 -0.455 0.000 0.978 44 K HN 0.280 nan 8.250 nan 0.000 0.472 45 L N 4.067 124.965 121.223 -0.541 0.000 2.372 45 L HA 0.423 2.418 4.340 -3.909 0.000 0.273 45 L C -0.437 176.296 176.870 -0.228 0.000 0.989 45 L CA 0.001 54.600 54.840 -0.401 0.000 0.841 45 L CB 1.525 43.195 42.059 -0.648 0.000 1.225 45 L HN 0.759 nan 8.230 nan 0.000 0.414 46 G N 5.105 113.870 108.800 -0.057 0.000 2.372 46 G HA2 0.556 2.171 3.960 -3.909 0.000 0.283 46 G HA3 0.556 2.171 3.960 -3.909 0.000 0.283 46 G C -2.722 172.274 174.900 0.160 0.000 1.177 46 G CA -1.000 44.121 45.100 0.035 0.000 0.842 46 G HN 0.435 nan 8.290 nan 0.000 0.503 47 P HA 0.231 nan 4.420 nan 0.000 0.280 47 P C 0.578 177.733 177.300 -0.242 0.000 1.244 47 P CA -0.170 62.760 63.100 -0.284 0.000 0.784 47 P CB 1.921 33.422 31.700 -0.332 0.000 0.913 48 A N 3.055 125.675 122.820 -0.333 0.000 1.897 48 A HA -0.000 1.975 4.320 -3.909 0.000 0.215 48 A C 1.444 178.901 177.584 -0.211 0.000 1.181 48 A CA 1.308 53.205 52.037 -0.232 0.000 0.620 48 A CB -0.613 18.238 19.000 -0.248 0.000 0.821 48 A HN 0.564 nan 8.150 nan 0.000 0.443 49 S N -0.361 115.163 115.700 -0.293 0.000 2.651 49 S HA 0.458 2.583 4.470 -3.909 0.000 0.291 49 S C 0.405 174.896 174.600 -0.182 0.000 1.141 49 S CA -0.052 58.024 58.200 -0.207 0.000 1.027 49 S CB 0.892 63.962 63.200 -0.217 0.000 1.043 49 S HN 0.720 nan 8.310 nan 0.000 0.530 50 S N 2.597 118.234 115.700 -0.105 0.000 2.549 50 S HA 0.361 2.485 4.470 -3.909 0.000 0.286 50 S C -0.609 173.938 174.600 -0.088 0.000 1.314 50 S CA -0.386 57.771 58.200 -0.072 0.000 1.062 50 S CB 0.286 63.468 63.200 -0.031 0.000 0.865 50 S HN 0.541 nan 8.310 nan 0.000 0.498 51 L N 2.664 123.849 121.223 -0.064 0.000 2.446 51 L HA 0.480 2.475 4.340 -3.909 0.000 0.268 51 L C -0.533 176.357 176.870 0.034 0.000 0.975 51 L CA -0.226 54.570 54.840 -0.074 0.000 0.848 51 L CB 1.675 43.655 42.059 -0.131 0.000 1.225 51 L HN 0.882 nan 8.230 nan 0.000 0.410 52 E N 4.264 124.486 120.200 0.038 0.000 2.360 52 E HA 0.033 2.038 4.350 -3.909 0.000 0.269 52 E C 0.923 177.603 176.600 0.134 0.000 1.022 52 E CA -0.009 56.442 56.400 0.086 0.000 0.887 52 E CB 1.267 31.011 29.700 0.073 0.000 0.990 52 E HN 0.759 nan 8.360 nan 0.000 0.426 53 M N 3.404 123.098 119.600 0.157 0.000 2.149 53 M HA -0.197 1.937 4.480 -3.909 0.000 0.261 53 M C 1.351 177.688 176.300 0.063 0.000 1.064 53 M CA 1.961 57.375 55.300 0.189 0.000 1.102 53 M CB -0.010 32.735 32.600 0.241 0.000 1.369 53 M HN 0.537 nan 8.290 nan 0.000 0.408 54 D N -0.510 119.919 120.400 0.049 0.000 2.363 54 D HA -0.190 2.105 4.640 -3.909 0.000 0.220 54 D C 1.659 177.924 176.300 -0.059 0.000 0.994 54 D CA 0.488 54.483 54.000 -0.008 0.000 0.890 54 D CB -1.050 39.753 40.800 0.004 0.000 0.906 54 D HN 0.514 nan 8.370 nan 0.000 0.530 55 F N 0.382 120.198 119.950 -0.223 0.000 2.216 55 F HA -0.147 2.029 4.527 -3.918 0.000 0.300 55 F C 1.151 176.622 175.800 -0.548 0.000 1.085 55 F CA 1.283 59.061 58.000 -0.370 0.000 1.326 55 F CB 0.044 38.761 39.000 -0.471 0.000 1.027 55 F HN -0.133 nan 8.300 nan 0.000 0.497 56 Y N -2.039 118.047 120.300 -0.358 0.000 2.558 56 Y HA 0.262 2.457 4.550 -3.926 0.000 0.273 56 Y C -0.331 175.151 175.900 -0.698 0.000 1.100 56 Y CA -0.225 57.419 58.100 -0.760 0.000 1.276 56 Y CB 0.049 37.492 38.460 -1.696 0.000 1.196 56 Y HN -0.215 nan 8.280 nan 0.000 0.527 57 F N -0.652 119.329 119.950 0.051 0.000 2.581 57 F HA 0.369 2.623 4.527 -3.789 0.000 0.311 57 F C -1.023 174.684 175.800 -0.155 0.000 1.113 57 F CA -1.918 56.016 58.000 -0.110 0.000 0.935 57 F CB 0.969 39.824 39.000 -0.241 0.000 1.232 57 F HN -0.331 nan 8.300 nan 0.000 0.445 58 D N 2.542 122.937 120.400 -0.008 0.000 2.396 58 D HA 0.434 2.729 4.640 -3.909 0.000 0.225 58 D C -1.027 175.189 176.300 -0.139 0.000 1.121 58 D CA -0.019 53.941 54.000 -0.067 0.000 0.853 58 D CB 1.379 42.141 40.800 -0.064 0.000 1.043 58 D HN 0.306 nan 8.370 nan 0.000 0.500 59 V N 3.744 123.544 119.914 -0.190 0.000 2.435 59 V HA 0.170 1.944 4.120 -3.909 0.000 0.290 59 V C 0.320 176.310 176.094 -0.173 0.000 1.030 59 V CA -0.964 61.147 62.300 -0.315 0.000 0.881 59 V CB 1.731 33.144 31.823 -0.684 0.000 0.983 59 V HN 0.465 nan 8.190 nan 0.000 0.445 60 D N 3.805 124.131 120.400 -0.122 0.000 2.402 60 D HA 0.131 2.426 4.640 -3.909 0.000 0.235 60 D C 0.968 177.270 176.300 0.004 0.000 1.226 60 D CA 0.083 54.056 54.000 -0.045 0.000 0.918 60 D CB 1.398 42.183 40.800 -0.025 0.000 1.043 60 D HN 0.253 nan 8.370 nan 0.000 0.506 61 V N 3.227 123.155 119.914 0.024 0.000 2.392 61 V HA -0.234 1.541 4.120 -3.909 0.000 0.249 61 V C 2.452 178.607 176.094 0.102 0.000 1.059 61 V CA 1.593 63.957 62.300 0.107 0.000 1.051 61 V CB -0.433 31.448 31.823 0.097 0.000 0.658 61 V HN 0.484 nan 8.190 nan 0.000 0.455 62 S N 1.556 117.291 115.700 0.058 0.000 2.370 62 S HA -0.175 1.950 4.470 -3.909 0.000 0.226 62 S C 1.382 176.011 174.600 0.049 0.000 1.033 62 S CA 1.899 60.127 58.200 0.046 0.000 1.011 62 S CB -0.377 62.840 63.200 0.029 0.000 0.852 62 S HN 0.949 nan 8.310 nan 0.000 0.457 63 N N 0.298 119.029 118.700 0.051 0.000 2.282 63 N HA 0.180 2.575 4.740 -3.909 0.000 0.240 63 N C -0.114 175.443 175.510 0.079 0.000 1.182 63 N CA -0.171 52.909 53.050 0.051 0.000 0.874 63 N CB -0.780 37.727 38.487 0.033 0.000 1.126 63 N HN 0.323 nan 8.380 nan 0.000 0.516 64 N N -0.029 118.753 118.700 0.136 0.000 2.754 64 N HA -0.260 2.135 4.740 -3.909 0.000 0.248 64 N C -1.199 174.474 175.510 0.272 0.000 1.093 64 N CA 0.390 53.595 53.050 0.258 0.000 0.699 64 N CB -0.490 38.073 38.487 0.127 0.000 1.016 64 N HN 0.701 nan 8.380 nan 0.000 0.552 65 Q N 0.263 120.143 119.800 0.132 0.000 2.356 65 Q HA 0.470 2.464 4.340 -3.909 0.000 0.270 65 Q C -0.678 175.268 176.000 -0.091 0.000 1.058 65 Q CA -0.735 55.091 55.803 0.038 0.000 0.802 65 Q CB 2.174 30.922 28.738 0.018 0.000 1.303 65 Q HN 0.095 nan 8.270 nan 0.000 0.444 66 V N 4.719 124.546 119.914 -0.145 0.000 2.572 66 V HA 0.110 1.885 4.120 -3.909 0.000 0.291 66 V C 1.069 177.052 176.094 -0.185 0.000 1.039 66 V CA 0.444 62.589 62.300 -0.259 0.000 1.055 66 V CB 0.997 32.587 31.823 -0.388 0.000 0.969 66 V HN 0.842 nan 8.190 nan 0.000 0.482 67 R N 3.052 123.450 120.500 -0.169 0.000 2.105 67 R HA 0.162 2.157 4.340 -3.909 0.000 0.214 67 R C 0.241 176.475 176.300 -0.110 0.000 1.091 67 R CA 0.657 56.693 56.100 -0.108 0.000 1.007 67 R CB 0.274 30.526 30.300 -0.080 0.000 0.912 67 R HN 0.824 nan 8.270 nan 0.000 0.450 68 K N -0.821 119.485 120.400 -0.157 0.000 2.597 68 K HA 0.234 2.209 4.320 -3.909 0.000 0.282 68 K C -1.425 175.078 176.600 -0.162 0.000 0.975 68 K CA -0.785 55.433 56.287 -0.116 0.000 0.867 68 K CB 0.868 33.354 32.500 -0.022 0.000 1.465 68 K HN -0.269 nan 8.250 nan 0.000 0.417 69 F N 1.303 121.339 119.950 0.144 0.000 2.394 69 F HA 0.381 2.589 4.527 -3.866 0.000 0.340 69 F C 0.409 176.277 175.800 0.113 0.000 1.105 69 F CA -0.301 57.843 58.000 0.239 0.000 1.124 69 F CB 1.094 40.303 39.000 0.349 0.000 1.145 69 F HN 0.416 nan 8.300 nan 0.000 0.505 70 N N 2.348 121.196 118.700 0.247 0.000 2.430 70 N HA 0.236 2.631 4.740 -3.909 0.000 0.298 70 N C -0.533 174.993 175.510 0.027 0.000 1.130 70 N CA -0.585 52.484 53.050 0.032 0.000 0.894 70 N CB 0.838 39.248 38.487 -0.129 0.000 1.209 70 N HN 0.475 nan 8.380 nan 0.000 0.503 71 N N -0.720 117.929 118.700 -0.085 0.000 2.714 71 N HA -0.151 2.244 4.740 -3.909 0.000 0.253 71 N C -1.037 174.650 175.510 0.296 0.000 1.024 71 N CA 0.373 53.390 53.050 -0.056 0.000 0.726 71 N CB -1.187 37.003 38.487 -0.496 0.000 0.908 71 N HN 0.225 nan 8.380 nan 0.000 0.542 72 V N 1.758 121.791 119.914 0.198 0.000 2.405 72 V HA 0.225 2.000 4.120 -3.909 0.000 0.264 72 V C 0.660 176.884 176.094 0.217 0.000 1.048 72 V CA -0.180 62.245 62.300 0.208 0.000 0.966 72 V CB -0.048 31.750 31.823 -0.042 0.000 1.015 72 V HN 0.091 nan 8.190 nan 0.000 0.477 73 F N 4.278 124.325 119.950 0.161 0.000 2.396 73 F HA 0.525 2.704 4.527 -3.913 0.000 0.343 73 F C 0.293 176.245 175.800 0.254 0.000 1.104 73 F CA -0.419 57.694 58.000 0.188 0.000 1.161 73 F CB 1.643 40.735 39.000 0.155 0.000 1.146 73 F HN 0.166 nan 8.300 nan 0.000 0.522 74 V N 5.369 125.435 119.914 0.254 0.000 2.444 74 V HA 0.383 2.157 4.120 -3.909 0.000 0.294 74 V C -0.899 175.138 176.094 -0.095 0.000 1.022 74 V CA -0.794 61.524 62.300 0.029 0.000 0.850 74 V CB 1.682 33.368 31.823 -0.229 0.000 0.992 74 V HN 0.472 nan 8.190 nan 0.000 0.426 75 L N 5.718 126.822 121.223 -0.197 0.000 2.296 75 L HA 0.694 2.689 4.340 -3.909 0.000 0.286 75 L C -0.818 175.883 176.870 -0.282 0.000 1.023 75 L CA 0.100 54.725 54.840 -0.358 0.000 0.812 75 L CB 0.984 42.776 42.059 -0.445 0.000 1.223 75 L HN 0.448 nan 8.230 nan 0.000 0.421 76 F N 3.199 123.132 119.950 -0.028 0.000 2.399 76 F HA 0.601 2.784 4.527 -3.907 0.000 0.328 76 F C 1.405 177.221 175.800 0.027 0.000 1.084 76 F CA 0.205 58.244 58.000 0.065 0.000 1.053 76 F CB 1.708 40.734 39.000 0.042 0.000 1.209 76 F HN 0.648 nan 8.300 nan 0.000 0.502 77 G N 0.719 109.672 108.800 0.256 0.000 2.136 77 G HA2 -0.055 1.559 3.960 -3.909 0.000 0.242 77 G HA3 -0.055 1.559 3.960 -3.909 0.000 0.242 77 G C -0.676 174.290 174.900 0.109 0.000 0.989 77 G CA -0.015 45.175 45.100 0.150 0.000 0.682 77 G HN 1.202 nan 8.290 nan 0.000 0.522 78 V N -2.031 117.948 119.914 0.108 0.000 3.078 78 V HA 0.930 2.705 4.120 -3.909 0.000 0.311 78 V C 0.118 176.266 176.094 0.089 0.000 1.138 78 V CA -0.993 61.366 62.300 0.098 0.000 1.007 78 V CB 2.213 34.096 31.823 0.100 0.000 1.045 78 V HN 1.174 nan 8.190 nan 0.000 0.432 79 I N 0.002 120.621 120.570 0.083 0.000 3.002 79 I HA 1.083 2.908 4.170 -3.909 0.000 0.310 79 I C -0.212 175.952 176.117 0.078 0.000 1.087 79 I CA -1.050 60.285 61.300 0.058 0.000 1.017 79 I CB 2.148 40.142 38.000 -0.011 0.000 1.226 79 I HN 1.087 nan 8.210 nan 0.000 0.443 80 A N 1.917 124.801 122.820 0.107 0.000 2.435 80 A HA 0.930 2.905 4.320 -3.909 0.000 0.304 80 A C -0.458 177.178 177.584 0.087 0.000 1.064 80 A CA -0.258 51.824 52.037 0.076 0.000 0.727 80 A CB 1.627 20.619 19.000 -0.013 0.000 1.284 80 A HN 0.987 nan 8.150 nan 0.000 0.415 81 T N -1.144 113.433 114.554 0.037 0.000 2.841 81 T HA 0.620 2.625 4.350 -3.909 0.000 0.296 81 T C -0.765 173.941 174.700 0.010 0.000 1.166 81 T CA -0.872 61.249 62.100 0.035 0.000 1.007 81 T CB 1.571 70.434 68.868 -0.009 0.000 1.253 81 T HN 0.670 nan 8.240 nan 0.000 0.511 82 K N 0.747 121.151 120.400 0.006 0.000 2.234 82 K HA 0.425 2.400 4.320 -3.909 0.000 0.277 82 K C -1.468 175.124 176.600 -0.014 0.000 1.038 82 K CA -0.419 55.856 56.287 -0.019 0.000 0.888 82 K CB 0.662 33.148 32.500 -0.023 0.000 1.091 82 K HN 0.743 nan 8.250 nan 0.000 0.467 83 D N 3.136 123.526 120.400 -0.017 0.000 2.505 83 D HA 0.273 2.567 4.640 -3.909 0.000 0.250 83 D C -0.460 175.828 176.300 -0.019 0.000 1.164 83 D CA 0.083 54.078 54.000 -0.008 0.000 0.870 83 D CB 1.046 41.851 40.800 0.009 0.000 1.160 83 D HN 0.675 nan 8.370 nan 0.000 0.549 84 S N 3.296 118.984 115.700 -0.021 0.000 4.114 84 S HA -0.295 1.829 4.470 -3.909 0.000 0.618 84 S C 0.748 175.319 174.600 -0.049 0.000 1.937 84 S CA 0.731 58.913 58.200 -0.029 0.000 4.228 84 S CB -0.996 62.190 63.200 -0.025 0.000 0.216 84 S HN 0.712 nan 8.310 nan 0.000 0.528 85 N N 2.824 121.486 118.700 -0.064 0.000 2.235 85 N HA 0.324 2.719 4.740 -3.909 0.000 0.209 85 N C -0.393 175.040 175.510 -0.128 0.000 1.122 85 N CA 0.344 53.337 53.050 -0.094 0.000 0.845 85 N CB 0.167 38.597 38.487 -0.095 0.000 1.004 85 N HN 0.385 nan 8.380 nan 0.000 0.499 86 K N -0.113 120.223 120.400 -0.106 0.000 2.295 86 K HA 0.487 2.461 4.320 -3.909 0.000 0.239 86 K C -0.299 176.235 176.600 -0.110 0.000 0.991 86 K CA -0.771 55.436 56.287 -0.133 0.000 0.845 86 K CB 2.191 34.645 32.500 -0.078 0.000 1.197 86 K HN -0.119 nan 8.250 nan 0.000 0.441 87 I N 2.035 122.512 120.570 -0.155 0.000 2.352 87 I HA 0.130 1.954 4.170 -3.909 0.000 0.290 87 I C 0.054 176.243 176.117 0.121 0.000 1.036 87 I CA -0.158 61.107 61.300 -0.058 0.000 1.336 87 I CB 0.631 38.537 38.000 -0.157 0.000 1.407 87 I HN 0.334 nan 8.210 nan 0.000 0.497 88 K N 8.083 128.539 120.400 0.094 0.000 2.307 88 K HA 0.548 2.523 4.320 -3.909 0.000 0.263 88 K C -1.117 175.553 176.600 0.116 0.000 0.973 88 K CA -0.586 55.773 56.287 0.119 0.000 0.846 88 K CB 1.262 33.800 32.500 0.064 0.000 1.100 88 K HN 0.592 nan 8.250 nan 0.000 0.438 89 M N 3.338 123.030 119.600 0.152 0.000 2.436 89 M HA 0.286 2.421 4.480 -3.909 0.000 0.331 89 M C -1.190 175.173 176.300 0.106 0.000 1.135 89 M CA -0.508 54.873 55.300 0.135 0.000 0.987 89 M CB 1.983 34.695 32.600 0.186 0.000 1.687 89 M HN 0.615 nan 8.290 nan 0.000 0.445 90 Q N 2.442 122.296 119.800 0.090 0.000 2.372 90 Q HA 0.469 2.464 4.340 -3.909 0.000 0.273 90 Q C -1.510 174.552 176.000 0.103 0.000 1.078 90 Q CA -1.010 54.849 55.803 0.093 0.000 0.806 90 Q CB 3.190 31.985 28.738 0.094 0.000 1.332 90 Q HN 0.585 nan 8.270 nan 0.000 0.435 91 L N 1.803 123.084 121.223 0.098 0.000 2.367 91 L HA 0.183 2.178 4.340 -3.909 0.000 0.275 91 L C 0.836 177.773 176.870 0.113 0.000 1.129 91 L CA 1.002 55.895 54.840 0.088 0.000 0.839 91 L CB 0.909 43.006 42.059 0.062 0.000 1.133 91 L HN 0.927 nan 8.230 nan 0.000 0.453 92 T N 0.894 115.514 114.554 0.111 0.000 2.955 92 T HA 0.202 2.206 4.350 -3.909 0.000 0.251 92 T C 1.123 175.868 174.700 0.075 0.000 1.002 92 T CA 0.543 62.711 62.100 0.112 0.000 0.970 92 T CB -0.228 68.728 68.868 0.146 0.000 1.091 92 T HN 0.527 nan 8.240 nan 0.000 0.495 93 L N 0.505 121.770 121.223 0.071 0.000 4.813 93 L HA -0.160 1.835 4.340 -3.909 0.000 0.434 93 L C 0.018 176.925 176.870 0.062 0.000 1.106 93 L CA 0.516 55.390 54.840 0.056 0.000 0.991 93 L CB -1.766 40.315 42.059 0.036 0.000 2.005 93 L HN 0.433 nan 8.230 nan 0.000 0.817 94 N N 1.067 119.815 118.700 0.080 0.000 2.408 94 N HA 0.215 2.609 4.740 -3.909 0.000 0.257 94 N C -1.314 174.269 175.510 0.123 0.000 1.064 94 N CA -1.830 51.271 53.050 0.084 0.000 0.952 94 N CB 1.277 39.815 38.487 0.084 0.000 1.093 94 N HN -0.073 nan 8.380 nan 0.000 0.490 95 P HA 0.020 nan 4.420 nan 0.000 0.226 95 P C 0.859 178.300 177.300 0.236 0.000 1.153 95 P CA 0.641 63.820 63.100 0.133 0.000 0.777 95 P CB 0.128 31.837 31.700 0.014 0.000 0.794 96 C N -1.001 118.416 119.300 0.195 0.000 2.481 96 C HA 0.070 2.184 4.460 -3.909 0.000 0.275 96 C C 0.893 176.056 174.990 0.289 0.000 1.419 96 C CA -0.061 59.103 59.018 0.245 0.000 1.773 96 C CB -1.416 26.412 27.740 0.147 0.000 1.862 96 C HN 0.213 nan 8.230 nan 0.000 0.530 97 D N 0.987 121.517 120.400 0.217 0.000 2.304 97 D HA 0.507 2.802 4.640 -3.909 0.000 0.250 97 D C -0.411 176.016 176.300 0.211 0.000 1.107 97 D CA 0.316 54.371 54.000 0.091 0.000 0.885 97 D CB 0.790 41.635 40.800 0.076 0.000 1.192 97 D HN 0.445 nan 8.370 nan 0.000 0.436 98 F N -1.108 118.886 119.950 0.073 0.000 2.654 98 F HA 0.662 2.843 4.527 -3.910 0.000 0.308 98 F C -1.498 174.324 175.800 0.037 0.000 1.108 98 F CA -1.196 56.762 58.000 -0.071 0.000 0.957 98 F CB 0.989 39.791 39.000 -0.330 0.000 1.309 98 F HN 0.023 nan 8.300 nan 0.000 0.446 99 V N 2.393 122.457 119.914 0.250 0.000 2.638 99 V HA 0.618 2.393 4.120 -3.909 0.000 0.306 99 V C -0.487 175.871 176.094 0.439 0.000 1.052 99 V CA -0.835 61.661 62.300 0.326 0.000 0.885 99 V CB 2.079 34.084 31.823 0.305 0.000 0.999 99 V HN 0.849 nan 8.190 nan 0.000 0.424 100 R N 2.130 122.871 120.500 0.401 0.000 2.720 100 R HA 0.913 2.908 4.340 -3.909 0.000 0.272 100 R C 0.182 176.637 176.300 0.258 0.000 0.991 100 R CA -0.399 55.931 56.100 0.384 0.000 1.010 100 R CB 2.202 32.663 30.300 0.269 0.000 1.141 100 R HN 0.968 nan 8.270 nan 0.000 0.494 101 G N 0.705 109.650 108.800 0.243 0.000 2.348 101 G HA2 0.344 1.959 3.960 -3.909 0.000 0.296 101 G HA3 0.344 1.959 3.960 -3.909 0.000 0.296 101 G C -1.819 172.999 174.900 -0.136 0.000 1.258 101 G CA -0.695 44.277 45.100 -0.214 0.000 0.868 101 G HN 0.256 nan 8.290 nan 0.000 0.488 102 F N -0.040 120.012 119.950 0.171 0.000 2.541 102 F HA 0.720 2.907 4.527 -3.900 0.000 0.331 102 F C 0.798 176.770 175.800 0.287 0.000 1.057 102 F CA -0.930 57.291 58.000 0.368 0.000 0.975 102 F CB 2.006 41.271 39.000 0.442 0.000 1.246 102 F HN 0.425 nan 8.300 nan 0.000 0.484 103 V N -0.167 120.054 119.914 0.511 0.000 2.630 103 V HA 0.692 2.467 4.120 -3.909 0.000 0.305 103 V C -1.366 175.213 176.094 0.808 0.000 1.046 103 V CA -0.914 61.627 62.300 0.401 0.000 0.934 103 V CB 1.759 33.483 31.823 -0.165 0.000 1.003 103 V HN 0.645 nan 8.190 nan 0.000 0.451 104 F N 4.610 124.825 119.950 0.442 0.000 2.574 104 F HA 0.772 2.948 4.527 -3.918 0.000 0.313 104 F C -2.725 172.877 175.800 -0.330 0.000 1.130 104 F CA -2.247 55.833 58.000 0.133 0.000 0.936 104 F CB 3.230 42.282 39.000 0.088 0.000 1.219 104 F HN 0.448 nan 8.300 nan 0.000 0.445 105 P HA 0.149 nan 4.420 nan 0.000 0.262 105 P C -0.932 175.899 177.300 -0.781 0.000 1.620 105 P CA -0.120 62.053 63.100 -1.545 0.000 1.089 105 P CB 0.736 31.243 31.700 -1.988 0.000 1.601 106 S N 2.690 118.230 115.700 -0.266 0.000 2.509 106 S HA -0.008 2.116 4.470 -3.909 0.000 0.287 106 S C 1.512 176.057 174.600 -0.093 0.000 1.248 106 S CA -0.129 58.065 58.200 -0.011 0.000 1.089 106 S CB 0.600 63.855 63.200 0.092 0.000 0.900 106 S HN 0.488 nan 8.310 nan 0.000 0.496 107 Q N 1.883 121.638 119.800 -0.075 0.000 2.119 107 Q HA -0.121 1.873 4.340 -3.909 0.000 0.201 107 Q C -0.055 175.924 176.000 -0.033 0.000 0.972 107 Q CA 1.165 56.924 55.803 -0.073 0.000 0.847 107 Q CB 0.263 28.964 28.738 -0.062 0.000 0.903 107 Q HN 0.634 nan 8.270 nan 0.000 0.433 108 D N -1.006 119.388 120.400 -0.010 0.000 2.363 108 D HA 0.199 2.494 4.640 -3.909 0.000 0.258 108 D C -2.250 174.059 176.300 0.015 0.000 1.259 108 D CA -2.134 51.864 54.000 -0.003 0.000 0.921 108 D CB 1.456 42.247 40.800 -0.015 0.000 1.201 108 D HN -0.049 nan 8.370 nan 0.000 0.524 109 P HA -0.173 nan 4.420 nan 0.000 0.217 109 P C 1.525 178.866 177.300 0.068 0.000 1.148 109 P CA 1.127 64.272 63.100 0.076 0.000 0.828 109 P CB 0.128 31.888 31.700 0.099 0.000 0.783 110 S N -0.496 115.231 115.700 0.045 0.000 2.440 110 S HA -0.294 1.831 4.470 -3.909 0.000 0.240 110 S C 1.961 176.565 174.600 0.007 0.000 1.014 110 S CA 1.249 59.470 58.200 0.034 0.000 0.980 110 S CB -1.318 61.894 63.200 0.020 0.000 0.775 110 S HN 0.268 nan 8.310 nan 0.000 0.499 111 Q N 0.583 120.373 119.800 -0.017 0.000 2.226 111 Q HA 0.092 2.087 4.340 -3.909 0.000 0.204 111 Q C 2.129 178.078 176.000 -0.086 0.000 0.975 111 Q CA 1.283 57.050 55.803 -0.061 0.000 0.866 111 Q CB -0.455 28.232 28.738 -0.085 0.000 0.915 111 Q HN 0.609 nan 8.270 nan 0.000 0.440 112 L N 0.670 121.861 121.223 -0.053 0.000 2.191 112 L HA -0.178 1.817 4.340 -3.909 0.000 0.212 112 L C 1.669 178.489 176.870 -0.084 0.000 1.103 112 L CA 0.488 55.276 54.840 -0.087 0.000 0.769 112 L CB -0.386 41.631 42.059 -0.070 0.000 0.908 112 L HN 0.246 nan 8.230 nan 0.000 0.438 113 N N 0.201 118.890 118.700 -0.017 0.000 2.289 113 N HA -0.146 2.249 4.740 -3.909 0.000 0.184 113 N C 1.485 176.981 175.510 -0.023 0.000 1.016 113 N CA 0.925 53.987 53.050 0.021 0.000 0.872 113 N CB -0.390 38.126 38.487 0.048 0.000 0.973 113 N HN 0.339 nan 8.380 nan 0.000 0.433 114 N N 0.483 119.140 118.700 -0.071 0.000 2.396 114 N HA 0.030 2.425 4.740 -3.909 0.000 0.180 114 N C 1.575 176.982 175.510 -0.171 0.000 1.028 114 N CA 0.411 53.400 53.050 -0.102 0.000 0.893 114 N CB 0.163 38.587 38.487 -0.106 0.000 0.967 114 N HN 0.371 nan 8.380 nan 0.000 0.440 115 I N -1.066 119.349 120.570 -0.258 0.000 2.867 115 I HA 0.029 1.854 4.170 -3.909 0.000 0.265 115 I C -0.163 175.604 176.117 -0.584 0.000 1.162 115 I CA 0.335 61.349 61.300 -0.477 0.000 1.471 115 I CB 0.210 37.804 38.000 -0.677 0.000 1.123 115 I HN -0.156 nan 8.210 nan 0.000 0.440 116 F N -0.124 119.702 119.950 -0.206 0.000 2.458 116 F HA 0.469 2.651 4.527 -3.909 0.000 0.330 116 F C 1.145 176.915 175.800 -0.050 0.000 1.082 116 F CA -0.690 57.225 58.000 -0.142 0.000 0.995 116 F CB 1.377 40.237 39.000 -0.233 0.000 1.170 116 F HN -0.221 nan 8.300 nan 0.000 0.478 117 A N 1.112 124.056 122.820 0.206 0.000 2.015 117 A HA 0.015 1.990 4.320 -3.909 0.000 0.219 117 A C 0.865 178.534 177.584 0.141 0.000 1.163 117 A CA 1.183 53.294 52.037 0.124 0.000 0.646 117 A CB -0.662 18.396 19.000 0.097 0.000 0.806 117 A HN 0.597 nan 8.150 nan 0.000 0.448 118 S N -1.082 114.739 115.700 0.201 0.000 2.509 118 S HA 0.415 2.540 4.470 -3.909 0.000 0.297 118 S C 0.239 174.985 174.600 0.242 0.000 1.118 118 S CA -0.755 57.550 58.200 0.175 0.000 1.074 118 S CB 1.235 64.520 63.200 0.141 0.000 1.038 118 S HN 0.245 nan 8.310 nan 0.000 0.498 119 N N 1.738 120.542 118.700 0.174 0.000 2.331 119 N HA -0.046 2.348 4.740 -3.909 0.000 0.180 119 N C 0.188 175.762 175.510 0.107 0.000 1.019 119 N CA 0.556 53.718 53.050 0.187 0.000 0.881 119 N CB -0.806 37.747 38.487 0.110 0.000 0.972 119 N HN 0.772 nan 8.380 nan 0.000 0.435 120 N N 1.790 120.519 118.700 0.049 0.000 2.434 120 N HA -0.037 2.358 4.740 -3.909 0.000 0.268 120 N C -0.598 174.793 175.510 -0.197 0.000 1.256 120 N CA 0.177 53.199 53.050 -0.047 0.000 0.914 120 N CB 0.257 38.738 38.487 -0.010 0.000 1.088 120 N HN 0.226 nan 8.380 nan 0.000 0.478 121 K N 0.909 121.106 120.400 -0.339 0.000 2.385 121 K HA 0.710 2.684 4.320 -3.909 0.000 0.248 121 K C -1.164 175.275 176.600 -0.267 0.000 0.955 121 K CA -1.068 54.898 56.287 -0.535 0.000 0.816 121 K CB 1.559 33.420 32.500 -1.065 0.000 1.250 121 K HN 0.139 nan 8.250 nan 0.000 0.434 122 V N -1.764 118.032 119.914 -0.196 0.000 2.962 122 V HA 0.549 2.324 4.120 -3.909 0.000 0.313 122 V C -0.576 175.490 176.094 -0.048 0.000 1.099 122 V CA -0.916 61.328 62.300 -0.092 0.000 0.971 122 V CB 1.794 33.587 31.823 -0.050 0.000 1.028 122 V HN 0.826 nan 8.190 nan 0.000 0.430 123 S N 1.875 117.568 115.700 -0.011 0.000 2.523 123 S HA 0.674 2.799 4.470 -3.909 0.000 0.275 123 S C -0.244 174.390 174.600 0.057 0.000 1.281 123 S CA -0.399 57.824 58.200 0.038 0.000 1.050 123 S CB 1.128 64.351 63.200 0.038 0.000 0.937 123 S HN 0.776 nan 8.310 nan 0.000 0.492 124 V N 2.630 122.612 119.914 0.114 0.000 2.656 124 V HA 0.408 2.183 4.120 -3.909 0.000 0.307 124 V C 0.376 176.585 176.094 0.192 0.000 1.051 124 V CA -0.892 61.478 62.300 0.117 0.000 0.893 124 V CB 1.997 33.874 31.823 0.090 0.000 0.999 124 V HN 0.871 nan 8.190 nan 0.000 0.426 125 S N 2.262 118.040 115.700 0.130 0.000 2.558 125 S HA -0.004 2.121 4.470 -3.909 0.000 0.288 125 S C 1.273 176.034 174.600 0.268 0.000 1.318 125 S CA 0.099 58.387 58.200 0.146 0.000 1.056 125 S CB 0.608 63.859 63.200 0.086 0.000 0.853 125 S HN 0.919 nan 8.310 nan 0.000 0.505 126 E N 3.597 123.941 120.200 0.240 0.000 2.204 126 E HA -0.147 1.857 4.350 -3.909 0.000 0.195 126 E C 1.274 178.047 176.600 0.289 0.000 0.990 126 E CA 1.195 57.774 56.400 0.298 0.000 0.821 126 E CB -0.033 29.752 29.700 0.143 0.000 0.750 126 E HN 0.714 nan 8.360 nan 0.000 0.477 127 K N -0.155 120.345 120.400 0.166 0.000 2.442 127 K HA -0.021 1.954 4.320 -3.909 0.000 0.198 127 K C 1.941 178.602 176.600 0.102 0.000 1.042 127 K CA 0.648 56.996 56.287 0.103 0.000 0.958 127 K CB 0.019 32.550 32.500 0.052 0.000 0.766 127 K HN 0.070 nan 8.250 nan 0.000 0.474 128 A N 0.975 123.865 122.820 0.117 0.000 2.014 128 A HA -0.016 1.959 4.320 -3.909 0.000 0.218 128 A C 0.516 178.079 177.584 -0.035 0.000 1.163 128 A CA 0.703 52.731 52.037 -0.014 0.000 0.652 128 A CB -0.205 18.706 19.000 -0.148 0.000 0.808 128 A HN 0.088 nan 8.150 nan 0.000 0.449 129 F N -0.233 119.732 119.950 0.024 0.000 2.375 129 F HA 0.550 2.733 4.527 -3.906 0.000 0.333 129 F C 0.835 176.606 175.800 -0.048 0.000 1.104 129 F CA -0.481 57.516 58.000 -0.005 0.000 1.149 129 F CB 1.014 40.013 39.000 -0.001 0.000 1.190 129 F HN 0.136 nan 8.300 nan 0.000 0.533 130 A N 3.863 126.798 122.820 0.192 0.000 2.354 130 A HA 0.682 2.657 4.320 -3.909 0.000 0.269 130 A C -0.523 176.981 177.584 -0.134 0.000 1.109 130 A CA -0.391 51.686 52.037 0.065 0.000 0.800 130 A CB 0.045 19.151 19.000 0.176 0.000 1.045 130 A HN 0.713 nan 8.150 nan 0.000 0.489 131 I N 2.923 123.343 120.570 -0.250 0.000 2.439 131 I HA 0.256 2.081 4.170 -3.909 0.000 0.285 131 I C -0.694 175.289 176.117 -0.223 0.000 1.021 131 I CA -0.155 60.890 61.300 -0.425 0.000 1.091 131 I CB 1.435 39.042 38.000 -0.655 0.000 1.242 131 I HN 0.491 nan 8.210 nan 0.000 0.439 132 L N 6.208 127.337 121.223 -0.155 0.000 2.334 132 L HA 0.436 2.431 4.340 -3.909 0.000 0.277 132 L C 0.341 177.160 176.870 -0.084 0.000 1.075 132 L CA -0.702 54.077 54.840 -0.102 0.000 0.804 132 L CB 0.451 42.455 42.059 -0.093 0.000 1.174 132 L HN 0.625 nan 8.230 nan 0.000 0.438 133 N N 1.392 120.050 118.700 -0.070 0.000 2.725 133 N HA -0.190 2.205 4.740 -3.909 0.000 0.251 133 N C -0.220 175.236 175.510 -0.089 0.000 1.031 133 N CA 0.651 53.666 53.050 -0.058 0.000 0.720 133 N CB -1.065 37.410 38.487 -0.019 0.000 0.930 133 N HN 0.578 nan 8.380 nan 0.000 0.543 134 R N 0.881 121.314 120.500 -0.111 0.000 2.585 134 R HA 0.137 2.131 4.340 -3.909 0.000 0.275 134 R C 0.726 176.955 176.300 -0.119 0.000 1.018 134 R CA 0.615 56.633 56.100 -0.137 0.000 1.072 134 R CB 0.570 30.796 30.300 -0.123 0.000 0.953 134 R HN 0.231 nan 8.270 nan 0.000 0.419 135 K N 2.210 122.521 120.400 -0.149 0.000 2.616 135 K HA 0.079 2.054 4.320 -3.909 0.000 0.255 135 K C -1.108 175.442 176.600 -0.082 0.000 0.995 135 K CA -0.610 55.612 56.287 -0.108 0.000 0.860 135 K CB 0.866 33.300 32.500 -0.110 0.000 1.264 135 K HN 0.484 nan 8.250 nan 0.000 0.451 136 K N 2.204 122.592 120.400 -0.021 0.000 3.278 136 K HA -0.197 1.778 4.320 -3.909 0.000 0.270 136 K C 0.275 176.939 176.600 0.107 0.000 0.955 136 K CA 0.926 57.235 56.287 0.037 0.000 0.723 136 K CB -0.467 32.068 32.500 0.059 0.000 1.382 136 K HN 0.631 nan 8.250 nan 0.000 0.461 137 E N -0.074 120.159 120.200 0.055 0.000 2.481 137 E HA 0.032 2.036 4.350 -3.909 0.000 0.198 137 E C 1.639 178.256 176.600 0.028 0.000 1.027 137 E CA 0.728 57.192 56.400 0.107 0.000 0.900 137 E CB 0.275 29.979 29.700 0.006 0.000 0.993 137 E HN 0.542 nan 8.360 nan 0.000 0.482 138 G N 0.878 109.682 108.800 0.006 0.000 2.470 138 G HA2 -0.224 1.391 3.960 -3.909 0.000 0.220 138 G HA3 -0.224 1.391 3.960 -3.909 0.000 0.220 138 G C 1.543 176.407 174.900 -0.061 0.000 1.121 138 G CA 0.759 45.843 45.100 -0.027 0.000 0.766 138 G HN 0.328 nan 8.290 nan 0.000 0.553 139 A N 0.059 122.840 122.820 -0.065 0.000 2.015 139 A HA 0.264 2.239 4.320 -3.909 0.000 0.219 139 A C 1.352 178.746 177.584 -0.315 0.000 1.163 139 A CA 0.482 52.465 52.037 -0.089 0.000 0.646 139 A CB -0.294 18.693 19.000 -0.021 0.000 0.806 139 A HN 0.205 nan 8.150 nan 0.000 0.448 140 V N 1.951 121.475 119.914 -0.649 0.000 2.763 140 V HA 0.201 1.976 4.120 -3.909 0.000 0.306 140 V C 1.083 176.800 176.094 -0.629 0.000 1.059 140 V CA 0.068 61.613 62.300 -1.259 0.000 1.138 140 V CB 0.732 32.034 31.823 -0.868 0.000 0.940 140 V HN 0.600 nan 8.190 nan 0.000 0.489 141 S N 2.946 118.283 115.700 -0.606 0.000 2.589 141 S HA 0.090 2.215 4.470 -3.909 0.000 0.265 141 S C 1.325 175.877 174.600 -0.080 0.000 1.342 141 S CA -0.025 58.097 58.200 -0.129 0.000 1.005 141 S CB 0.923 64.183 63.200 0.101 0.000 0.909 141 S HN 1.066 nan 8.310 nan 0.000 0.555 142 S N -0.397 115.300 115.700 -0.005 0.000 2.489 142 S HA 0.077 2.201 4.470 -3.909 0.000 0.228 142 S C 0.859 175.495 174.600 0.060 0.000 0.995 142 S CA 0.414 58.627 58.200 0.021 0.000 0.934 142 S CB -0.971 62.244 63.200 0.025 0.000 0.771 142 S HN 1.132 nan 8.310 nan 0.000 0.522 143 T N -0.042 114.556 114.554 0.074 0.000 2.893 143 T HA 0.738 2.742 4.350 -3.909 0.000 0.291 143 T C -0.744 174.034 174.700 0.131 0.000 1.028 143 T CA -1.032 61.135 62.100 0.111 0.000 0.995 143 T CB 1.434 70.359 68.868 0.096 0.000 1.051 143 T HN 0.061 nan 8.240 nan 0.000 0.470 144 I N 2.214 122.892 120.570 0.179 0.000 2.474 144 I HA 0.368 2.193 4.170 -3.909 0.000 0.294 144 I C -0.007 176.238 176.117 0.213 0.000 1.005 144 I CA -1.021 60.391 61.300 0.188 0.000 1.113 144 I CB 1.469 39.534 38.000 0.108 0.000 1.289 144 I HN 0.801 nan 8.210 nan 0.000 0.436 145 N N 3.978 122.800 118.700 0.203 0.000 2.470 145 N HA 0.377 2.771 4.740 -3.909 0.000 0.268 145 N C -0.818 174.807 175.510 0.193 0.000 1.136 145 N CA -0.141 52.992 53.050 0.138 0.000 0.961 145 N CB 1.334 39.893 38.487 0.120 0.000 1.067 145 N HN 0.272 nan 8.380 nan 0.000 0.468 146 V N 3.474 123.438 119.914 0.083 0.000 2.444 146 V HA 0.209 1.984 4.120 -3.909 0.000 0.294 146 V C -0.938 175.091 176.094 -0.108 0.000 1.022 146 V CA -0.739 61.643 62.300 0.137 0.000 0.850 146 V CB 0.664 32.600 31.823 0.189 0.000 0.992 146 V HN 0.573 nan 8.190 nan 0.000 0.426 147 Y N 5.482 125.603 120.300 -0.298 0.000 2.504 147 Y HA 0.600 2.805 4.550 -3.908 0.000 0.351 147 Y C 0.102 175.896 175.900 -0.178 0.000 0.988 147 Y CA -0.102 57.748 58.100 -0.417 0.000 1.239 147 Y CB 0.958 38.737 38.460 -1.135 0.000 1.128 147 Y HN 0.548 nan 8.280 nan 0.000 0.525 148 I N 3.063 123.632 120.570 -0.002 0.000 2.619 148 I HA 0.367 2.192 4.170 -3.909 0.000 0.292 148 I C 0.090 176.234 176.117 0.045 0.000 1.100 148 I CA -0.609 60.721 61.300 0.049 0.000 1.043 148 I CB 1.743 39.767 38.000 0.041 0.000 1.239 148 I HN 0.584 nan 8.210 nan 0.000 0.420 149 T N 2.265 116.861 114.554 0.069 0.000 2.766 149 T HA 0.187 2.191 4.350 -3.909 0.000 0.295 149 T C 0.568 175.296 174.700 0.047 0.000 1.024 149 T CA -0.162 61.975 62.100 0.062 0.000 1.018 149 T CB 1.001 69.912 68.868 0.072 0.000 1.002 149 T HN 0.730 nan 8.240 nan 0.000 0.532 150 Q N 0.014 119.838 119.800 0.041 0.000 2.425 150 Q HA 0.124 2.118 4.340 -3.909 0.000 0.204 150 Q C 0.205 176.229 176.000 0.040 0.000 0.933 150 Q CA 0.027 55.850 55.803 0.032 0.000 0.939 150 Q CB 0.119 28.872 28.738 0.025 0.000 1.044 150 Q HN 0.489 nan 8.270 nan 0.000 0.513 151 N N 1.134 119.866 118.700 0.053 0.000 2.444 151 N HA 0.143 2.537 4.740 -3.909 0.000 0.262 151 N C -0.944 174.615 175.510 0.082 0.000 0.974 151 N CA 0.102 53.188 53.050 0.061 0.000 0.933 151 N CB 1.427 39.953 38.487 0.066 0.000 1.137 151 N HN -0.111 nan 8.380 nan 0.000 0.498 152 T N 2.388 116.986 114.554 0.073 0.000 2.856 152 T HA 0.010 2.015 4.350 -3.909 0.000 0.306 152 T C -0.466 174.318 174.700 0.139 0.000 1.062 152 T CA 0.530 62.684 62.100 0.091 0.000 1.083 152 T CB 0.227 69.126 68.868 0.051 0.000 0.984 152 T HN 0.285 nan 8.240 nan 0.000 0.542 153 Y N 1.685 122.002 120.300 0.028 0.000 2.335 153 Y HA 0.419 2.624 4.550 -3.908 0.000 0.338 153 Y C 1.116 177.029 175.900 0.022 0.000 0.977 153 Y CA -0.807 57.309 58.100 0.026 0.000 1.114 153 Y CB 1.230 39.709 38.460 0.031 0.000 1.182 153 Y HN 0.689 nan 8.280 nan 0.000 0.463 154 T N 0.968 115.182 114.554 -0.568 0.000 3.040 154 T HA 0.389 2.394 4.350 -3.909 0.000 0.266 154 T C 0.782 175.161 174.700 -0.535 0.000 1.005 154 T CA 0.171 62.034 62.100 -0.395 0.000 0.906 154 T CB -0.213 68.531 68.868 -0.207 0.000 1.082 154 T HN 0.730 nan 8.240 nan 0.000 0.531 155 G N 1.462 109.582 108.800 -1.134 0.000 2.563 155 G HA2 0.426 2.040 3.960 -3.909 0.000 0.283 155 G HA3 0.426 2.040 3.960 -3.909 0.000 0.283 155 G C -0.269 174.524 174.900 -0.178 0.000 1.309 155 G CA -0.777 43.958 45.100 -0.610 0.000 1.022 155 G HN 0.307 nan 8.290 nan 0.000 0.501 156 N N -0.109 118.620 118.700 0.048 0.000 2.525 156 N HA 0.325 2.720 4.740 -3.909 0.000 0.271 156 N C 0.548 176.199 175.510 0.234 0.000 1.194 156 N CA 0.190 53.309 53.050 0.115 0.000 0.964 156 N CB 1.314 39.841 38.487 0.067 0.000 1.126 156 N HN 0.678 nan 8.380 nan 0.000 0.452 157 T N -2.303 112.341 114.554 0.151 0.000 2.930 157 T HA 0.731 2.736 4.350 -3.909 0.000 0.290 157 T C -0.344 174.365 174.700 0.014 0.000 1.052 157 T CA -0.912 61.243 62.100 0.093 0.000 1.017 157 T CB 2.210 71.126 68.868 0.079 0.000 1.137 157 T HN 0.579 nan 8.240 nan 0.000 0.511 158 K N 0.269 120.642 120.400 -0.045 0.000 2.512 158 K HA 0.614 2.588 4.320 -3.909 0.000 0.263 158 K C -1.329 175.175 176.600 -0.160 0.000 0.966 158 K CA -1.183 55.058 56.287 -0.075 0.000 0.851 158 K CB 1.560 34.026 32.500 -0.058 0.000 1.395 158 K HN 0.393 nan 8.250 nan 0.000 0.440 159 I N 1.582 122.057 120.570 -0.160 0.000 2.365 159 I HA 0.302 2.126 4.170 -3.909 0.000 0.291 159 I C 0.016 175.977 176.117 -0.260 0.000 1.004 159 I CA -0.082 61.078 61.300 -0.234 0.000 1.311 159 I CB 0.898 38.830 38.000 -0.114 0.000 1.401 159 I HN 0.803 nan 8.210 nan 0.000 0.491 160 E N 5.359 125.277 120.200 -0.469 0.000 2.277 160 E HA 0.507 2.511 4.350 -3.909 0.000 0.266 160 E C -0.929 175.451 176.600 -0.368 0.000 0.901 160 E CA -0.839 55.288 56.400 -0.454 0.000 0.782 160 E CB 2.368 31.675 29.700 -0.656 0.000 1.228 160 E HN 0.617 nan 8.360 nan 0.000 0.424 161 K N 3.236 123.564 120.400 -0.120 0.000 2.166 161 K HA 0.513 2.488 4.320 -3.909 0.000 0.245 161 K C 0.163 176.845 176.600 0.136 0.000 0.967 161 K CA -0.854 55.458 56.287 0.042 0.000 0.863 161 K CB 1.252 33.785 32.500 0.055 0.000 1.107 161 K HN 0.523 nan 8.250 nan 0.000 0.436 162 I N -1.543 119.152 120.570 0.209 0.000 3.110 162 I HA 0.217 2.041 4.170 -3.909 0.000 0.314 162 I C -0.455 175.742 176.117 0.133 0.000 1.020 162 I CA -1.030 60.385 61.300 0.192 0.000 1.169 162 I CB 0.896 38.997 38.000 0.169 0.000 1.437 162 I HN 0.622 nan 8.210 nan 0.000 0.595 163 Q N 0.967 120.834 119.800 0.112 0.000 2.180 163 Q HA 0.264 2.259 4.340 -3.909 0.000 0.241 163 Q C 0.554 176.610 176.000 0.093 0.000 0.970 163 Q CA -0.576 55.280 55.803 0.088 0.000 0.919 163 Q CB 1.591 30.370 28.738 0.069 0.000 1.222 163 Q HN 0.590 nan 8.270 nan 0.000 0.482 164 Q N 0.264 120.113 119.800 0.082 0.000 2.181 164 Q HA -0.138 1.856 4.340 -3.909 0.000 0.205 164 Q C 0.091 176.148 176.000 0.094 0.000 0.980 164 Q CA 1.050 56.905 55.803 0.088 0.000 0.862 164 Q CB 0.155 28.934 28.738 0.068 0.000 0.905 164 Q HN 0.410 nan 8.270 nan 0.000 0.429 165 N N -0.661 118.087 118.700 0.080 0.000 2.541 165 N HA 0.110 2.504 4.740 -3.909 0.000 0.297 165 N C -0.076 175.486 175.510 0.088 0.000 1.503 165 N CA 0.092 53.190 53.050 0.079 0.000 0.919 165 N CB 1.117 39.635 38.487 0.052 0.000 1.305 165 N HN 0.030 nan 8.380 nan 0.000 0.501 166 T N 0.171 114.791 114.554 0.110 0.000 2.857 166 T HA 0.191 2.195 4.350 -3.909 0.000 0.266 166 T C 1.031 175.858 174.700 0.213 0.000 1.048 166 T CA 0.767 62.951 62.100 0.141 0.000 1.139 166 T CB 0.442 69.384 68.868 0.123 0.000 0.874 166 T HN 0.199 nan 8.240 nan 0.000 0.455 167 I N 1.550 122.235 120.570 0.191 0.000 2.377 167 I HA 0.436 2.261 4.170 -3.909 0.000 0.293 167 I C -0.808 175.438 176.117 0.215 0.000 0.987 167 I CA -0.702 60.757 61.300 0.265 0.000 1.185 167 I CB 1.746 39.916 38.000 0.283 0.000 1.341 167 I HN 0.033 nan 8.210 nan 0.000 0.455 168 I N 7.158 127.862 120.570 0.224 0.000 2.499 168 I HA 0.433 2.258 4.170 -3.909 0.000 0.288 168 I C -0.692 175.531 176.117 0.178 0.000 1.048 168 I CA -0.486 60.901 61.300 0.144 0.000 1.062 168 I CB 2.151 40.203 38.000 0.087 0.000 1.238 168 I HN 0.380 nan 8.210 nan 0.000 0.426 169 I N 5.815 126.441 120.570 0.094 0.000 2.354 169 I HA 0.299 2.124 4.170 -3.909 0.000 0.286 169 I C -0.435 175.733 176.117 0.085 0.000 1.007 169 I CA -0.339 61.024 61.300 0.105 0.000 1.167 169 I CB 1.158 39.109 38.000 -0.081 0.000 1.320 169 I HN 0.544 nan 8.210 nan 0.000 0.458 170 E N 6.475 126.736 120.200 0.101 0.000 2.114 170 E HA 0.346 2.351 4.350 -3.909 0.000 0.266 170 E C -0.702 175.902 176.600 0.006 0.000 0.896 170 E CA -0.771 55.633 56.400 0.007 0.000 0.750 170 E CB 1.786 31.497 29.700 0.018 0.000 1.121 170 E HN 0.382 nan 8.360 nan 0.000 0.413 171 K N 2.299 122.629 120.400 -0.116 0.000 2.168 171 K HA 0.060 2.035 4.320 -3.909 0.000 0.258 171 K C 1.344 177.922 176.600 -0.036 0.000 1.010 171 K CA -0.262 55.981 56.287 -0.073 0.000 0.929 171 K CB 0.589 32.979 32.500 -0.183 0.000 0.998 171 K HN 0.583 nan 8.250 nan 0.000 0.479 172 N N 0.759 119.461 118.700 0.003 0.000 2.348 172 N HA -0.175 2.220 4.740 -3.909 0.000 0.185 172 N C 1.049 176.549 175.510 -0.016 0.000 1.019 172 N CA 1.896 54.949 53.050 0.006 0.000 0.880 172 N CB -0.599 37.902 38.487 0.024 0.000 0.965 172 N HN 0.633 nan 8.380 nan 0.000 0.437 173 T N -4.450 110.082 114.554 -0.037 0.000 3.113 173 T HA 0.292 2.296 4.350 -3.909 0.000 0.263 173 T C 1.555 176.222 174.700 -0.056 0.000 1.143 173 T CA 0.865 62.938 62.100 -0.045 0.000 1.090 173 T CB -0.322 68.511 68.868 -0.058 0.000 0.922 173 T HN 0.466 nan 8.240 nan 0.000 0.521 174 G N 1.117 109.878 108.800 -0.065 0.000 2.217 174 G HA2 -0.199 1.416 3.960 -3.909 0.000 0.246 174 G HA3 -0.199 1.416 3.960 -3.909 0.000 0.246 174 G C 0.030 174.875 174.900 -0.092 0.000 0.990 174 G CA -0.035 45.025 45.100 -0.067 0.000 0.627 174 G HN 0.637 nan 8.290 nan 0.000 0.522 175 I N 1.351 121.842 120.570 -0.132 0.000 2.396 175 I HA 0.470 2.294 4.170 -3.909 0.000 0.292 175 I C 0.643 176.602 176.117 -0.262 0.000 0.999 175 I CA -0.889 60.308 61.300 -0.173 0.000 1.310 175 I CB 1.671 39.562 38.000 -0.183 0.000 1.404 175 I HN -0.095 nan 8.210 nan 0.000 0.496 176 V N 6.442 126.230 119.914 -0.211 0.000 2.617 176 V HA 0.292 2.066 4.120 -3.909 0.000 0.298 176 V C -0.182 175.770 176.094 -0.237 0.000 1.048 176 V CA -0.505 61.674 62.300 -0.203 0.000 0.964 176 V CB 1.530 33.306 31.823 -0.078 0.000 1.004 176 V HN 0.305 nan 8.190 nan 0.000 0.466 177 F N 3.132 123.048 119.950 -0.057 0.000 2.456 177 F HA 0.344 4.783 4.527 -0.146 0.000 0.358 177 F C 0.877 176.635 175.800 -0.070 0.000 1.095 177 F CA -0.471 57.483 58.000 -0.078 0.000 1.216 177 F CB 0.426 39.342 39.000 -0.140 0.000 1.125 177 F HN 0.322 nan 8.300 nan 0.000 0.549 178 K N 4.280 124.770 120.400 0.151 0.000 2.368 178 K HA 0.378 2.353 4.320 -3.909 0.000 0.282 178 K C -0.616 176.017 176.600 0.055 0.000 1.035 178 K CA 0.095 56.429 56.287 0.079 0.000 0.973 178 K CB 0.613 33.149 32.500 0.060 0.000 0.957 178 K HN 0.501 nan 8.250 nan 0.000 0.474 179 I N 5.660 126.266 120.570 0.060 0.000 2.382 179 I HA 0.219 2.044 4.170 -3.909 0.000 0.285 179 I C -2.089 174.084 176.117 0.092 0.000 1.007 179 I CA -2.580 58.760 61.300 0.067 0.000 1.142 179 I CB 1.414 39.505 38.000 0.151 0.000 1.289 179 I HN 0.364 nan 8.210 nan 0.000 0.453 180 P HA 0.119 nan 4.420 nan 0.000 0.266 180 P C 0.207 177.578 177.300 0.120 0.000 1.195 180 P CA -0.167 62.982 63.100 0.081 0.000 0.768 180 P CB 0.589 32.325 31.700 0.060 0.000 0.838 181 N N 2.087 120.848 118.700 0.102 0.000 2.166 181 N HA -0.157 2.238 4.740 -3.909 0.000 0.186 181 N C 1.064 176.647 175.510 0.122 0.000 1.019 181 N CA 1.533 54.651 53.050 0.113 0.000 0.856 181 N CB -0.541 37.996 38.487 0.084 0.000 0.993 181 N HN 0.595 nan 8.380 nan 0.000 0.426 182 D N 0.449 120.910 120.400 0.101 0.000 2.218 182 D HA -0.146 2.149 4.640 -3.909 0.000 0.204 182 D C 1.764 178.138 176.300 0.124 0.000 0.976 182 D CA 0.632 54.689 54.000 0.095 0.000 0.853 182 D CB -0.603 40.238 40.800 0.068 0.000 0.939 182 D HN 0.222 nan 8.370 nan 0.000 0.481 183 M N -0.246 119.454 119.600 0.167 0.000 2.296 183 M HA 0.029 2.164 4.480 -3.909 0.000 0.265 183 M C 1.811 178.301 176.300 0.317 0.000 1.064 183 M CA 0.831 56.277 55.300 0.243 0.000 1.109 183 M CB 0.007 32.792 32.600 0.309 0.000 1.396 183 M HN 0.010 nan 8.290 nan 0.000 0.430 184 L N -0.236 121.170 121.223 0.305 0.000 2.362 184 L HA -0.187 1.807 4.340 -3.909 0.000 0.219 184 L C 1.607 178.609 176.870 0.221 0.000 1.134 184 L CA 0.315 55.347 54.840 0.320 0.000 0.807 184 L CB -0.861 41.359 42.059 0.269 0.000 0.927 184 L HN 0.322 nan 8.230 nan 0.000 0.447 185 N N 0.536 119.320 118.700 0.140 0.000 2.348 185 N HA -0.193 2.201 4.740 -3.909 0.000 0.185 185 N C 1.764 177.295 175.510 0.035 0.000 1.019 185 N CA 1.099 54.205 53.050 0.092 0.000 0.880 185 N CB -0.174 38.356 38.487 0.071 0.000 0.965 185 N HN 0.397 nan 8.380 nan 0.000 0.437 186 I N -0.305 120.226 120.570 -0.066 0.000 2.756 186 I HA -0.158 1.667 4.170 -3.909 0.000 0.262 186 I C 0.321 176.227 176.117 -0.353 0.000 1.225 186 I CA 0.793 61.942 61.300 -0.252 0.000 1.472 186 I CB -0.008 37.749 38.000 -0.406 0.000 1.094 186 I HN -0.105 nan 8.210 nan 0.000 0.454 187 F N 1.811 121.763 119.950 0.004 0.000 2.664 187 F HA 0.178 2.352 4.527 -3.922 0.000 0.301 187 F C 1.202 177.113 175.800 0.184 0.000 1.126 187 F CA -0.476 57.531 58.000 0.012 0.000 1.373 187 F CB -0.563 38.372 39.000 -0.110 0.000 1.042 187 F HN 0.006 nan 8.300 nan 0.000 0.535 188 R N 0.869 121.551 120.500 0.304 0.000 2.679 188 R HA 0.323 2.318 4.340 -3.909 0.000 0.268 188 R C -1.019 175.558 176.300 0.461 0.000 1.044 188 R CA -0.077 56.206 56.100 0.306 0.000 1.105 188 R CB -0.007 30.420 30.300 0.211 0.000 0.989 188 R HN 0.294 nan 8.270 nan 0.000 0.447 189 Y N -2.167 118.175 120.300 0.070 0.000 2.638 189 Y HA 0.507 2.711 4.550 -3.909 0.000 0.335 189 Y C -1.374 174.323 175.900 -0.338 0.000 1.155 189 Y CA -1.460 56.554 58.100 -0.144 0.000 1.046 189 Y CB 1.123 39.584 38.460 0.002 0.000 1.303 189 Y HN 0.579 nan 8.280 nan 0.000 0.460 190 S N 1.276 116.749 115.700 -0.378 0.000 2.525 190 S HA 0.676 2.801 4.470 -3.909 0.000 0.278 190 S C -0.368 174.183 174.600 -0.081 0.000 1.234 190 S CA -0.308 57.700 58.200 -0.321 0.000 1.058 190 S CB 1.470 64.472 63.200 -0.330 0.000 0.983 190 S HN 0.841 nan 8.310 nan 0.000 0.495 191 T N 0.866 115.341 114.554 -0.132 0.000 2.696 191 T HA 0.615 2.619 4.350 -3.909 0.000 0.291 191 T C 0.000 174.623 174.700 -0.129 0.000 1.095 191 T CA -0.570 61.489 62.100 -0.068 0.000 1.026 191 T CB 0.910 69.767 68.868 -0.018 0.000 1.390 191 T HN 0.707 nan 8.240 nan 0.000 0.513 192 T N 0.000 114.448 114.554 -0.177 0.000 3.816 192 T HA 0.000 2.005 4.350 -3.909 0.000 0.228 192 T CA 0.000 61.985 62.100 -0.192 0.000 1.349 192 T CB 0.000 68.697 68.868 -0.286 0.000 0.612 192 T HN 0.000 nan 8.240 nan 0.000 0.658