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 1ash_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANKTRELCMK SLEHAKVDTS NEARQDGIDL YKHMFENYPP LRKYFKSREE DATA SEQUENCE YTAEDVQNDP FFAKQGQKIL LACHVLCATY DDRETFNAYT RELLDRHARD DATA SEQUENCE HVHMPPEVWT DFWKLFEEYL GKKTTLDEPT KQAWHEIGRE FAKEINK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.609 177.584 0.042 0.000 1.274 0 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 N N 0.273 118.965 118.700 -0.015 0.000 2.223 1 N HA -0.122 4.619 4.740 0.002 0.000 0.185 1 N C 1.439 176.940 175.510 -0.016 0.000 1.016 1 N CA 2.241 55.284 53.050 -0.012 0.000 0.863 1 N CB -0.159 38.312 38.487 -0.026 0.000 0.983 1 N HN 0.511 nan 8.380 nan 0.000 0.429 2 K N -0.847 119.540 120.400 -0.021 0.000 2.097 2 K HA -0.044 4.277 4.320 0.002 0.000 0.205 2 K C 1.509 178.072 176.600 -0.062 0.000 1.050 2 K CA 1.464 57.729 56.287 -0.036 0.000 0.938 2 K CB -0.105 32.375 32.500 -0.033 0.000 0.718 2 K HN 0.204 nan 8.250 nan 0.000 0.442 3 T N 0.702 115.220 114.554 -0.061 0.000 2.684 3 T HA -0.197 4.154 4.350 0.002 0.000 0.267 3 T C 1.792 176.367 174.700 -0.210 0.000 1.036 3 T CA 1.474 63.482 62.100 -0.152 0.000 1.148 3 T CB -0.228 68.548 68.868 -0.153 0.000 0.863 3 T HN 0.325 nan 8.240 nan 0.000 0.436 4 R N 0.900 121.350 120.500 -0.083 0.000 2.091 4 R HA -0.134 4.207 4.340 0.002 0.000 0.238 4 R C 2.446 178.682 176.300 -0.105 0.000 1.136 4 R CA 1.831 57.882 56.100 -0.080 0.000 0.959 4 R CB -0.195 30.122 30.300 0.028 0.000 0.856 4 R HN 0.516 nan 8.270 nan 0.000 0.437 5 E N 0.215 120.370 120.200 -0.076 0.000 2.072 5 E HA -0.158 4.193 4.350 0.002 0.000 0.191 5 E C 2.120 178.672 176.600 -0.080 0.000 0.985 5 E CA 1.013 57.376 56.400 -0.061 0.000 0.801 5 E CB 0.020 29.695 29.700 -0.041 0.000 0.750 5 E HN 0.382 nan 8.360 nan 0.000 0.452 6 L N 0.147 121.303 121.223 -0.113 0.000 2.056 6 L HA -0.202 4.140 4.340 0.002 0.000 0.207 6 L C 2.729 179.502 176.870 -0.163 0.000 1.078 6 L CA 0.745 55.516 54.840 -0.116 0.000 0.749 6 L CB -0.403 41.577 42.059 -0.131 0.000 0.901 6 L HN 0.364 nan 8.230 nan 0.000 0.433 7 C N -0.513 118.592 119.300 -0.324 0.000 2.429 7 C HA -0.153 4.308 4.460 0.002 0.000 0.277 7 C C 2.940 177.840 174.990 -0.150 0.000 1.262 7 C CA 0.456 59.191 59.018 -0.472 0.000 1.733 7 C CB -0.558 26.637 27.740 -0.908 0.000 2.010 7 C HN 0.486 nan 8.230 nan 0.000 0.483 8 M N 1.665 121.197 119.600 -0.113 0.000 2.108 8 M HA -0.142 4.339 4.480 0.002 0.000 0.261 8 M C 2.177 178.479 176.300 0.004 0.000 1.066 8 M CA 1.912 57.192 55.300 -0.033 0.000 1.107 8 M CB -1.243 31.344 32.600 -0.022 0.000 1.356 8 M HN 0.632 nan 8.290 nan 0.000 0.406 9 K N 0.179 120.584 120.400 0.007 0.000 2.167 9 K HA -0.012 4.309 4.320 0.002 0.000 0.203 9 K C 1.832 178.490 176.600 0.097 0.000 1.052 9 K CA 1.602 57.909 56.287 0.032 0.000 0.956 9 K CB -0.571 31.947 32.500 0.029 0.000 0.735 9 K HN 0.260 nan 8.250 nan 0.000 0.451 10 S N 1.275 117.066 115.700 0.151 0.000 2.419 10 S HA -0.064 4.407 4.470 0.002 0.000 0.233 10 S C 1.848 176.603 174.600 0.258 0.000 1.016 10 S CA 0.802 59.158 58.200 0.261 0.000 0.974 10 S CB -0.633 62.740 63.200 0.288 0.000 0.786 10 S HN 0.333 nan 8.310 nan 0.000 0.492 11 L N 1.142 122.466 121.223 0.168 0.000 2.622 11 L HA 0.098 4.439 4.340 0.002 0.000 0.233 11 L C 2.247 179.128 176.870 0.019 0.000 1.156 11 L CA 0.620 55.498 54.840 0.064 0.000 0.866 11 L CB -0.513 41.461 42.059 -0.142 0.000 0.980 11 L HN 0.415 nan 8.230 nan 0.000 0.448 12 E N -0.828 119.316 120.200 -0.093 0.000 2.338 12 E HA -0.148 4.203 4.350 0.002 0.000 0.197 12 E C 1.294 177.658 176.600 -0.394 0.000 1.007 12 E CA 0.506 56.768 56.400 -0.229 0.000 0.849 12 E CB 0.079 29.583 29.700 -0.327 0.000 0.774 12 E HN 0.594 nan 8.360 nan 0.000 0.506 13 H N -0.501 118.602 119.070 0.054 0.000 2.539 13 H HA 0.301 4.849 4.556 -0.013 0.000 0.267 13 H C 0.059 175.412 175.328 0.040 0.000 0.982 13 H CA 0.368 56.427 56.048 0.018 0.000 1.146 13 H CB 0.490 30.224 29.762 -0.046 0.000 1.382 13 H HN -0.012 nan 8.280 nan 0.000 0.577 14 A N 1.406 124.329 122.820 0.171 0.000 2.375 14 A HA 0.383 4.704 4.320 0.002 0.000 0.291 14 A C -0.091 177.676 177.584 0.304 0.000 1.160 14 A CA -0.706 51.487 52.037 0.261 0.000 0.747 14 A CB 1.321 20.544 19.000 0.371 0.000 1.170 14 A HN 0.054 nan 8.150 nan 0.000 0.458 15 K N 0.940 121.455 120.400 0.191 0.000 2.118 15 K HA 0.511 4.832 4.320 0.002 0.000 0.264 15 K C -0.222 176.419 176.600 0.068 0.000 1.000 15 K CA -0.387 55.975 56.287 0.125 0.000 0.929 15 K CB 2.009 34.555 32.500 0.076 0.000 1.021 15 K HN 0.362 nan 8.250 nan 0.000 0.463 16 V N 2.594 122.496 119.914 -0.020 0.000 3.172 16 V HA -0.018 4.103 4.120 0.002 0.000 0.343 16 V C -0.644 175.417 176.094 -0.055 0.000 1.429 16 V CA -0.102 62.138 62.300 -0.101 0.000 1.149 16 V CB -0.101 31.495 31.823 -0.378 0.000 1.106 16 V HN 0.865 nan 8.190 nan 0.000 0.526 17 D N -0.865 119.526 120.400 -0.015 0.000 2.475 17 D HA 0.131 4.772 4.640 0.002 0.000 0.286 17 D C 1.120 177.420 176.300 -0.001 0.000 1.205 17 D CA 0.178 54.175 54.000 -0.006 0.000 1.092 17 D CB 0.411 41.215 40.800 0.005 0.000 1.147 17 D HN -0.105 nan 8.370 nan 0.000 0.575 18 T N -1.028 113.528 114.554 0.003 0.000 3.067 18 T HA 0.093 4.444 4.350 0.002 0.000 0.257 18 T C 0.905 175.611 174.700 0.009 0.000 1.105 18 T CA 0.495 62.598 62.100 0.004 0.000 1.104 18 T CB -0.408 68.462 68.868 0.003 0.000 0.925 18 T HN 0.559 nan 8.240 nan 0.000 0.498 19 S N 1.382 117.090 115.700 0.014 0.000 2.614 19 S HA 0.019 4.490 4.470 0.002 0.000 0.251 19 S C 1.062 175.674 174.600 0.020 0.000 1.388 19 S CA -0.004 58.206 58.200 0.017 0.000 0.973 19 S CB 0.169 63.381 63.200 0.020 0.000 0.926 19 S HN 0.325 nan 8.310 nan 0.000 0.580 20 N N 0.317 119.030 118.700 0.021 0.000 2.354 20 N HA -0.007 4.734 4.740 0.002 0.000 0.179 20 N C 1.842 177.372 175.510 0.033 0.000 1.021 20 N CA 0.866 53.930 53.050 0.025 0.000 0.887 20 N CB -0.128 38.372 38.487 0.022 0.000 0.974 20 N HN 0.676 nan 8.380 nan 0.000 0.437 21 E N 0.499 120.721 120.200 0.036 0.000 2.049 21 E HA -0.252 4.099 4.350 0.002 0.000 0.198 21 E C 1.934 178.571 176.600 0.062 0.000 1.007 21 E CA 1.305 57.733 56.400 0.047 0.000 0.809 21 E CB -0.130 29.597 29.700 0.045 0.000 0.749 21 E HN 0.433 nan 8.360 nan 0.000 0.450 22 A N 1.448 124.301 122.820 0.056 0.000 1.902 22 A HA -0.216 4.105 4.320 0.002 0.000 0.217 22 A C 2.109 179.732 177.584 0.066 0.000 1.181 22 A CA 1.542 53.618 52.037 0.065 0.000 0.623 22 A CB -0.531 18.495 19.000 0.042 0.000 0.818 22 A HN 0.122 nan 8.150 nan 0.000 0.443 23 R N -0.886 119.643 120.500 0.048 0.000 2.091 23 R HA -0.232 4.109 4.340 0.002 0.000 0.238 23 R C 2.305 178.641 176.300 0.060 0.000 1.136 23 R CA 2.095 58.221 56.100 0.043 0.000 0.959 23 R CB -0.248 30.069 30.300 0.029 0.000 0.856 23 R HN 0.520 nan 8.270 nan 0.000 0.437 24 Q N 0.702 120.541 119.800 0.065 0.000 2.123 24 Q HA -0.104 4.237 4.340 0.002 0.000 0.199 24 Q C 1.341 177.408 176.000 0.111 0.000 0.966 24 Q CA 1.879 57.727 55.803 0.074 0.000 0.845 24 Q CB -0.079 28.696 28.738 0.063 0.000 0.907 24 Q HN 0.335 nan 8.270 nan 0.000 0.439 25 D N -1.023 119.459 120.400 0.136 0.000 2.144 25 D HA -0.078 4.563 4.640 0.002 0.000 0.200 25 D C 1.617 178.048 176.300 0.218 0.000 0.978 25 D CA 1.370 55.503 54.000 0.222 0.000 0.833 25 D CB -0.518 40.421 40.800 0.231 0.000 0.961 25 D HN 0.456 nan 8.370 nan 0.000 0.470 26 G N 0.847 109.741 108.800 0.156 0.000 2.421 26 G HA2 -0.196 3.765 3.960 0.002 0.000 0.216 26 G HA3 -0.196 3.765 3.960 0.002 0.000 0.216 26 G C 1.804 176.806 174.900 0.171 0.000 1.171 26 G CA 0.325 45.514 45.100 0.147 0.000 0.775 26 G HN 0.261 nan 8.290 nan 0.000 0.543 27 I N 1.128 121.775 120.570 0.129 0.000 2.179 27 I HA -0.141 4.030 4.170 0.002 0.000 0.242 27 I C 2.149 178.317 176.117 0.084 0.000 1.088 27 I CA 1.219 62.583 61.300 0.107 0.000 1.357 27 I CB -0.238 37.802 38.000 0.066 0.000 1.051 27 I HN 0.048 nan 8.210 nan 0.000 0.409 28 D N 0.750 121.212 120.400 0.104 0.000 2.221 28 D HA -0.172 4.469 4.640 0.002 0.000 0.204 28 D C 2.020 178.363 176.300 0.071 0.000 0.982 28 D CA 1.066 55.142 54.000 0.126 0.000 0.857 28 D CB -0.178 40.758 40.800 0.226 0.000 0.934 28 D HN 0.230 nan 8.370 nan 0.000 0.475 29 L N -0.372 120.764 121.223 -0.146 0.000 2.056 29 L HA -0.160 4.181 4.340 0.002 0.000 0.207 29 L C 1.983 178.656 176.870 -0.328 0.000 1.078 29 L CA 1.550 56.062 54.840 -0.546 0.000 0.749 29 L CB -0.604 40.979 42.059 -0.793 0.000 0.901 29 L HN -0.035 nan 8.230 nan 0.000 0.433 30 Y N -0.221 119.963 120.300 -0.193 0.000 2.314 30 Y HA -0.131 4.420 4.550 0.002 0.000 0.293 30 Y C 2.514 178.250 175.900 -0.272 0.000 1.129 30 Y CA 1.252 59.177 58.100 -0.291 0.000 1.201 30 Y CB -0.227 37.857 38.460 -0.626 0.000 0.999 30 Y HN 0.141 nan 8.280 nan 0.000 0.541 31 K N -0.641 119.716 120.400 -0.072 0.000 2.032 31 K HA -0.276 4.046 4.320 0.002 0.000 0.209 31 K C 2.110 178.756 176.600 0.078 0.000 1.048 31 K CA 1.694 57.970 56.287 -0.018 0.000 0.927 31 K CB -0.433 32.076 32.500 0.015 0.000 0.712 31 K HN 0.444 nan 8.250 nan 0.000 0.441 32 H N 1.259 120.337 119.070 0.013 0.000 2.353 32 H HA -0.137 4.422 4.556 0.005 0.000 0.300 32 H C 2.065 177.450 175.328 0.096 0.000 1.090 32 H CA 2.203 58.282 56.048 0.052 0.000 1.327 32 H CB 0.081 29.865 29.762 0.037 0.000 1.383 32 H HN 0.265 nan 8.280 nan 0.000 0.508 33 M N -1.584 118.039 119.600 0.037 0.000 2.254 33 M HA -0.030 4.451 4.480 0.002 0.000 0.265 33 M C 1.665 178.048 176.300 0.139 0.000 1.066 33 M CA 1.393 56.720 55.300 0.045 0.000 1.123 33 M CB -0.542 32.045 32.600 -0.022 0.000 1.388 33 M HN -0.059 nan 8.290 nan 0.000 0.425 34 F N 1.360 121.267 119.950 -0.071 0.000 2.163 34 F HA -0.000 4.527 4.527 0.001 0.000 0.297 34 F C 2.522 178.307 175.800 -0.025 0.000 1.094 34 F CA 1.565 59.542 58.000 -0.038 0.000 1.290 34 F CB -0.464 38.482 39.000 -0.089 0.000 1.017 34 F HN 0.199 nan 8.300 nan 0.000 0.483 35 E N -0.337 119.921 120.200 0.097 0.000 2.299 35 E HA -0.039 4.312 4.350 0.002 0.000 0.193 35 E C 1.137 177.700 176.600 -0.061 0.000 0.998 35 E CA 0.913 57.323 56.400 0.016 0.000 0.851 35 E CB -0.185 29.521 29.700 0.010 0.000 0.795 35 E HN 0.420 nan 8.360 nan 0.000 0.492 36 N N -1.729 116.908 118.700 -0.104 0.000 2.166 36 N HA 0.074 4.815 4.740 0.002 0.000 0.213 36 N C -0.803 174.527 175.510 -0.300 0.000 1.222 36 N CA -0.026 52.892 53.050 -0.219 0.000 0.900 36 N CB 0.833 39.102 38.487 -0.363 0.000 1.055 36 N HN 0.009 nan 8.380 nan 0.000 0.515 37 Y N -0.206 119.998 120.300 -0.160 0.000 2.470 37 Y HA 0.344 4.895 4.550 0.002 0.000 0.352 37 Y C -2.105 173.723 175.900 -0.120 0.000 0.967 37 Y CA -2.006 56.026 58.100 -0.112 0.000 1.121 37 Y CB 1.136 39.541 38.460 -0.093 0.000 1.149 37 Y HN 0.001 nan 8.280 nan 0.000 0.641 38 P HA -0.174 nan 4.420 nan 0.000 0.218 38 P C -1.246 176.015 177.300 -0.065 0.000 1.146 38 P CA 1.436 64.489 63.100 -0.078 0.000 0.820 38 P CB -0.577 31.086 31.700 -0.062 0.000 0.778 39 P HA -0.098 nan 4.420 nan 0.000 0.222 39 P C 1.088 178.429 177.300 0.068 0.000 1.147 39 P CA 1.117 64.225 63.100 0.013 0.000 0.790 39 P CB -0.281 31.446 31.700 0.045 0.000 0.780 40 L N -0.611 120.678 121.223 0.110 0.000 2.418 40 L HA 0.078 4.419 4.340 0.002 0.000 0.218 40 L C 2.657 179.671 176.870 0.240 0.000 1.125 40 L CA 1.073 56.066 54.840 0.256 0.000 0.835 40 L CB -0.851 41.303 42.059 0.160 0.000 0.953 40 L HN -0.166 nan 8.230 nan 0.000 0.454 41 R N 0.502 120.939 120.500 -0.106 0.000 2.148 41 R HA -0.162 4.179 4.340 0.002 0.000 0.227 41 R C 2.042 178.395 176.300 0.088 0.000 1.103 41 R CA 1.221 57.145 56.100 -0.292 0.000 0.983 41 R CB -0.409 29.561 30.300 -0.552 0.000 0.874 41 R HN 0.470 nan 8.270 nan 0.000 0.451 42 K N 0.011 120.407 120.400 -0.007 0.000 2.283 42 K HA -0.136 4.185 4.320 0.002 0.000 0.202 42 K C 0.953 177.482 176.600 -0.119 0.000 1.048 42 K CA 1.320 57.544 56.287 -0.106 0.000 0.948 42 K CB -0.179 32.170 32.500 -0.252 0.000 0.742 42 K HN 0.205 nan 8.250 nan 0.000 0.458 43 Y N 0.303 120.608 120.300 0.008 0.000 2.616 43 Y HA 0.080 4.632 4.550 0.003 0.000 0.296 43 Y C 0.117 175.849 175.900 -0.280 0.000 1.154 43 Y CA 0.060 58.071 58.100 -0.148 0.000 1.325 43 Y CB -0.028 38.284 38.460 -0.247 0.000 1.007 43 Y HN -0.081 nan 8.280 nan 0.000 0.542 44 F N 0.963 121.036 119.950 0.205 0.000 2.467 44 F HA 0.223 4.750 4.527 0.001 0.000 0.349 44 F C 1.397 177.212 175.800 0.026 0.000 1.182 44 F CA -1.032 57.080 58.000 0.186 0.000 1.279 44 F CB 0.073 39.329 39.000 0.427 0.000 1.626 44 F HN -0.157 nan 8.300 nan 0.000 0.596 45 K N 0.503 120.935 120.400 0.053 0.000 2.152 45 K HA -0.350 3.971 4.320 0.002 0.000 0.206 45 K C 1.159 177.730 176.600 -0.048 0.000 0.754 45 K CA 2.325 58.599 56.287 -0.022 0.000 1.053 45 K CB -0.679 31.782 32.500 -0.065 0.000 0.869 45 K HN 0.402 nan 8.250 nan 0.000 0.660 46 S N -0.199 115.435 115.700 -0.110 0.000 2.624 46 S HA 0.239 4.710 4.470 0.002 0.000 0.246 46 S C 0.374 174.884 174.600 -0.151 0.000 1.072 46 S CA -0.326 57.822 58.200 -0.086 0.000 1.045 46 S CB 0.233 63.390 63.200 -0.072 0.000 0.851 46 S HN 0.246 nan 8.310 nan 0.000 0.480 47 R N 0.191 120.547 120.500 -0.239 0.000 2.472 47 R HA 0.175 4.516 4.340 0.002 0.000 0.279 47 R C 1.069 177.224 176.300 -0.241 0.000 0.953 47 R CA 0.054 55.736 56.100 -0.697 0.000 1.088 47 R CB 0.281 30.114 30.300 -0.779 0.000 1.197 47 R HN 0.386 nan 8.270 nan 0.000 0.536 48 E N 1.366 121.567 120.200 0.001 0.000 2.208 48 E HA -0.233 4.118 4.350 0.002 0.000 0.202 48 E C 0.358 177.020 176.600 0.103 0.000 1.014 48 E CA 1.263 57.705 56.400 0.070 0.000 0.819 48 E CB -0.000 29.718 29.700 0.030 0.000 0.735 48 E HN 0.357 nan 8.360 nan 0.000 0.469 49 E N -0.252 120.054 120.200 0.176 0.000 2.815 49 E HA 0.102 4.453 4.350 0.002 0.000 0.211 49 E C -0.958 175.860 176.600 0.362 0.000 1.004 49 E CA -0.410 56.108 56.400 0.197 0.000 1.173 49 E CB 0.362 30.142 29.700 0.134 0.000 1.163 49 E HN 0.121 nan 8.360 nan 0.000 0.449 50 Y N 1.378 121.813 120.300 0.224 0.000 2.397 50 Y HA 0.106 4.657 4.550 0.001 0.000 0.335 50 Y C 1.352 177.392 175.900 0.235 0.000 1.213 50 Y CA -0.874 57.376 58.100 0.249 0.000 1.391 50 Y CB 0.688 39.356 38.460 0.347 0.000 1.293 50 Y HN 0.009 nan 8.280 nan 0.000 0.557 51 T N -1.882 112.812 114.554 0.233 0.000 2.937 51 T HA 0.634 4.985 4.350 0.002 0.000 0.283 51 T C 1.164 175.909 174.700 0.074 0.000 1.012 51 T CA -0.352 61.828 62.100 0.134 0.000 0.997 51 T CB 1.405 70.298 68.868 0.041 0.000 1.136 51 T HN 0.611 nan 8.240 nan 0.000 0.551 52 A N 0.096 122.943 122.820 0.046 0.000 1.948 52 A HA -0.131 4.190 4.320 0.002 0.000 0.220 52 A C 2.261 179.807 177.584 -0.063 0.000 1.177 52 A CA 1.847 53.876 52.037 -0.014 0.000 0.636 52 A CB -1.115 17.889 19.000 0.006 0.000 0.815 52 A HN 0.953 nan 8.150 nan 0.000 0.449 53 E N -0.255 119.913 120.200 -0.053 0.000 2.038 53 E HA -0.228 4.124 4.350 0.002 0.000 0.195 53 E C 1.656 178.179 176.600 -0.129 0.000 1.000 53 E CA 1.710 58.066 56.400 -0.072 0.000 0.803 53 E CB -0.272 29.393 29.700 -0.059 0.000 0.750 53 E HN 0.632 nan 8.360 nan 0.000 0.448 54 D N -0.071 120.200 120.400 -0.215 0.000 2.144 54 D HA -0.130 4.511 4.640 0.002 0.000 0.199 54 D C 2.000 178.098 176.300 -0.336 0.000 0.984 54 D CA 0.669 54.399 54.000 -0.450 0.000 0.834 54 D CB -0.143 40.105 40.800 -0.921 0.000 0.955 54 D HN 0.009 nan 8.370 nan 0.000 0.465 55 V N 0.402 120.187 119.914 -0.215 0.000 2.427 55 V HA -0.243 3.878 4.120 0.002 0.000 0.248 55 V C 2.381 178.432 176.094 -0.073 0.000 1.051 55 V CA 1.470 63.637 62.300 -0.222 0.000 1.048 55 V CB -0.470 30.945 31.823 -0.680 0.000 0.666 55 V HN 0.135 nan 8.190 nan 0.000 0.456 56 Q N 1.039 120.794 119.800 -0.075 0.000 2.084 56 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 56 Q C 1.814 177.823 176.000 0.015 0.000 0.978 56 Q CA 2.348 58.138 55.803 -0.021 0.000 0.844 56 Q CB -0.532 28.191 28.738 -0.025 0.000 0.898 56 Q HN 0.698 nan 8.270 nan 0.000 0.426 57 N N 0.176 118.876 118.700 -0.001 0.000 2.398 57 N HA -0.021 4.720 4.740 0.002 0.000 0.188 57 N C -0.947 174.594 175.510 0.051 0.000 1.122 57 N CA 0.082 53.140 53.050 0.013 0.000 0.866 57 N CB 0.289 38.766 38.487 -0.016 0.000 0.970 57 N HN 0.172 nan 8.380 nan 0.000 0.462 58 D N -0.004 120.469 120.400 0.123 0.000 2.295 58 D HA 0.118 4.759 4.640 0.002 0.000 0.248 58 D C -1.780 174.607 176.300 0.146 0.000 1.154 58 D CA -2.226 51.873 54.000 0.165 0.000 0.857 58 D CB 1.461 42.452 40.800 0.318 0.000 1.117 58 D HN 0.041 nan 8.370 nan 0.000 0.468 59 P HA -0.104 nan 4.420 nan 0.000 0.222 59 P C 1.169 178.487 177.300 0.029 0.000 1.142 59 P CA 0.542 63.673 63.100 0.053 0.000 0.788 59 P CB -0.045 31.677 31.700 0.037 0.000 0.767 60 F N -0.836 119.014 119.950 -0.166 0.000 2.186 60 F HA -0.113 4.416 4.527 0.003 0.000 0.299 60 F C 1.665 177.206 175.800 -0.432 0.000 1.090 60 F CA 1.322 59.126 58.000 -0.328 0.000 1.307 60 F CB -0.530 38.179 39.000 -0.484 0.000 1.019 60 F HN -0.220 nan 8.300 nan 0.000 0.489 61 F N 0.370 120.185 119.950 -0.226 0.000 2.456 61 F HA 0.120 4.648 4.527 0.001 0.000 0.298 61 F C 2.454 178.038 175.800 -0.359 0.000 1.104 61 F CA 0.706 58.402 58.000 -0.507 0.000 1.435 61 F CB -1.260 37.514 39.000 -0.377 0.000 1.078 61 F HN 0.081 nan 8.300 nan 0.000 0.546 62 A N -0.008 122.781 122.820 -0.053 0.000 1.873 62 A HA -0.221 4.100 4.320 0.002 0.000 0.215 62 A C 2.213 179.735 177.584 -0.103 0.000 1.186 62 A CA 1.907 53.922 52.037 -0.037 0.000 0.616 62 A CB -0.567 18.427 19.000 -0.010 0.000 0.823 62 A HN 0.280 nan 8.150 nan 0.000 0.442 63 K N -0.869 119.417 120.400 -0.190 0.000 2.062 63 K HA -0.155 4.166 4.320 0.002 0.000 0.205 63 K C 2.288 178.733 176.600 -0.258 0.000 1.051 63 K CA 1.604 57.772 56.287 -0.199 0.000 0.941 63 K CB -0.193 32.186 32.500 -0.201 0.000 0.719 63 K HN 0.356 nan 8.250 nan 0.000 0.440 64 Q N 0.059 119.558 119.800 -0.502 0.000 2.124 64 Q HA -0.040 4.301 4.340 0.002 0.000 0.202 64 Q C 1.845 177.775 176.000 -0.116 0.000 0.977 64 Q CA 2.180 57.694 55.803 -0.481 0.000 0.850 64 Q CB -0.828 27.283 28.738 -1.045 0.000 0.901 64 Q HN 0.407 nan 8.270 nan 0.000 0.429 65 G N -0.103 108.665 108.800 -0.053 0.000 2.422 65 G HA2 -0.250 3.712 3.960 0.002 0.000 0.218 65 G HA3 -0.250 3.712 3.960 0.002 0.000 0.218 65 G C 1.350 176.331 174.900 0.135 0.000 1.146 65 G CA 0.616 45.862 45.100 0.244 0.000 0.769 65 G HN 0.289 nan 8.290 nan 0.000 0.547 66 Q N 0.428 120.251 119.800 0.038 0.000 2.119 66 Q HA 0.000 4.341 4.340 0.002 0.000 0.201 66 Q C 2.563 178.576 176.000 0.022 0.000 0.972 66 Q CA 0.958 56.775 55.803 0.023 0.000 0.847 66 Q CB -0.227 28.506 28.738 -0.009 0.000 0.903 66 Q HN 0.498 nan 8.270 nan 0.000 0.433 67 K N 0.474 120.878 120.400 0.006 0.000 2.026 67 K HA -0.092 4.229 4.320 0.002 0.000 0.208 67 K C 2.121 178.758 176.600 0.060 0.000 1.048 67 K CA 1.060 57.357 56.287 0.017 0.000 0.929 67 K CB -0.172 32.317 32.500 -0.019 0.000 0.713 67 K HN 0.165 nan 8.250 nan 0.000 0.439 68 I N 0.854 121.485 120.570 0.103 0.000 2.500 68 I HA -0.193 3.978 4.170 0.002 0.000 0.252 68 I C 1.844 178.013 176.117 0.086 0.000 1.142 68 I CA 0.786 62.136 61.300 0.083 0.000 1.451 68 I CB 0.183 38.247 38.000 0.108 0.000 1.093 68 I HN 0.147 nan 8.210 nan 0.000 0.430 69 L N -0.016 121.283 121.223 0.127 0.000 2.093 69 L HA -0.195 4.146 4.340 0.002 0.000 0.208 69 L C 2.450 179.426 176.870 0.177 0.000 1.085 69 L CA 0.779 55.743 54.840 0.206 0.000 0.755 69 L CB -0.455 41.728 42.059 0.207 0.000 0.904 69 L HN 0.351 nan 8.230 nan 0.000 0.435 70 L N 0.325 121.577 121.223 0.048 0.000 2.046 70 L HA -0.163 4.178 4.340 0.002 0.000 0.208 70 L C 2.618 179.587 176.870 0.164 0.000 1.077 70 L CA 2.118 56.973 54.840 0.025 0.000 0.747 70 L CB -0.820 41.249 42.059 0.016 0.000 0.896 70 L HN 0.147 nan 8.230 nan 0.000 0.432 71 A N -1.515 121.414 122.820 0.182 0.000 1.972 71 A HA -0.235 4.087 4.320 0.002 0.000 0.219 71 A C 2.375 180.121 177.584 0.270 0.000 1.169 71 A CA 1.817 54.016 52.037 0.270 0.000 0.635 71 A CB -1.429 17.684 19.000 0.189 0.000 0.810 71 A HN 0.644 nan 8.150 nan 0.000 0.446 72 C N -1.656 117.772 119.300 0.215 0.000 2.457 72 C HA -0.016 4.445 4.460 0.002 0.000 0.278 72 C C 2.538 177.770 174.990 0.403 0.000 1.309 72 C CA 1.031 60.207 59.018 0.262 0.000 1.735 72 C CB -1.524 26.206 27.740 -0.018 0.000 1.992 72 C HN 0.750 nan 8.230 nan 0.000 0.493 73 H N -0.039 119.172 119.070 0.236 0.000 2.389 73 H HA -0.052 4.508 4.556 0.007 0.000 0.299 73 H C 2.174 177.581 175.328 0.132 0.000 1.081 73 H CA 1.526 57.701 56.048 0.211 0.000 1.345 73 H CB -0.451 29.410 29.762 0.165 0.000 1.393 73 H HN 0.242 nan 8.280 nan 0.000 0.520 74 V N 0.333 120.373 119.914 0.211 0.000 2.453 74 V HA -0.169 3.952 4.120 0.002 0.000 0.247 74 V C 2.310 178.411 176.094 0.011 0.000 1.048 74 V CA 1.281 63.572 62.300 -0.015 0.000 1.049 74 V CB -0.481 31.178 31.823 -0.274 0.000 0.672 74 V HN 0.305 nan 8.190 nan 0.000 0.457 75 L N 0.369 121.706 121.223 0.189 0.000 2.141 75 L HA -0.176 4.165 4.340 0.002 0.000 0.209 75 L C 2.552 179.644 176.870 0.371 0.000 1.094 75 L CA 1.707 56.732 54.840 0.307 0.000 0.763 75 L CB -0.621 41.642 42.059 0.339 0.000 0.908 75 L HN 0.652 nan 8.230 nan 0.000 0.437 76 C N -2.203 117.224 119.300 0.212 0.000 2.563 76 C HA 0.323 4.784 4.460 0.002 0.000 0.268 76 C C 2.750 177.792 174.990 0.088 0.000 1.365 76 C CA -0.194 58.864 59.018 0.066 0.000 1.754 76 C CB -0.930 26.698 27.740 -0.186 0.000 1.932 76 C HN 0.379 nan 8.230 nan 0.000 0.536 77 A N 1.878 124.757 122.820 0.098 0.000 2.066 77 A HA 0.027 4.348 4.320 0.002 0.000 0.218 77 A C 2.266 179.900 177.584 0.083 0.000 1.157 77 A CA 1.929 54.008 52.037 0.070 0.000 0.670 77 A CB -0.998 18.036 19.000 0.057 0.000 0.804 77 A HN 0.798 nan 8.150 nan 0.000 0.453 78 T N -4.833 109.803 114.554 0.137 0.000 3.122 78 T HA 0.060 4.411 4.350 0.002 0.000 0.250 78 T C 1.365 176.217 174.700 0.253 0.000 1.067 78 T CA 0.400 62.598 62.100 0.162 0.000 0.966 78 T CB -0.453 68.498 68.868 0.137 0.000 1.002 78 T HN 0.338 nan 8.240 nan 0.000 0.542 79 Y N 3.724 124.066 120.300 0.069 0.000 2.293 79 Y HA -0.089 4.460 4.550 -0.002 0.000 0.291 79 Y C 1.854 177.652 175.900 -0.169 0.000 1.137 79 Y CA 1.691 59.688 58.100 -0.172 0.000 1.202 79 Y CB -0.258 38.036 38.460 -0.277 0.000 0.990 79 Y HN 0.384 nan 8.280 nan 0.000 0.537 80 D N -1.069 119.240 120.400 -0.152 0.000 2.371 80 D HA -0.103 4.538 4.640 0.002 0.000 0.221 80 D C -0.263 175.930 176.300 -0.179 0.000 0.986 80 D CA 0.624 54.497 54.000 -0.211 0.000 0.899 80 D CB -0.439 40.309 40.800 -0.087 0.000 0.902 80 D HN 0.364 nan 8.370 nan 0.000 0.530 81 D N 0.016 120.348 120.400 -0.113 0.000 2.446 81 D HA 0.165 4.806 4.640 0.002 0.000 0.251 81 D C 0.959 177.240 176.300 -0.031 0.000 1.137 81 D CA -0.646 53.316 54.000 -0.063 0.000 0.890 81 D CB 0.804 41.598 40.800 -0.010 0.000 1.071 81 D HN -0.342 nan 8.370 nan 0.000 0.528 82 R N 2.004 122.448 120.500 -0.094 0.000 2.152 82 R HA -0.107 4.234 4.340 0.002 0.000 0.232 82 R C 1.439 177.792 176.300 0.088 0.000 1.117 82 R CA 0.752 56.834 56.100 -0.030 0.000 0.981 82 R CB -0.039 30.199 30.300 -0.104 0.000 0.870 82 R HN 0.633 nan 8.270 nan 0.000 0.451 83 E N -0.513 119.717 120.200 0.050 0.000 2.107 83 E HA -0.099 4.252 4.350 0.002 0.000 0.191 83 E C 1.218 177.870 176.600 0.086 0.000 0.982 83 E CA 1.348 57.783 56.400 0.058 0.000 0.809 83 E CB 0.235 29.952 29.700 0.029 0.000 0.756 83 E HN 0.200 nan 8.360 nan 0.000 0.459 84 T N 0.533 115.143 114.554 0.094 0.000 2.777 84 T HA -0.134 4.217 4.350 0.002 0.000 0.266 84 T C 1.391 176.196 174.700 0.176 0.000 1.040 84 T CA 1.015 63.181 62.100 0.109 0.000 1.141 84 T CB -0.390 68.525 68.868 0.080 0.000 0.868 84 T HN 0.224 nan 8.240 nan 0.000 0.444 85 F N 3.097 123.090 119.950 0.072 0.000 2.095 85 F HA -0.187 4.341 4.527 0.002 0.000 0.298 85 F C 2.034 177.935 175.800 0.170 0.000 1.104 85 F CA 1.329 59.414 58.000 0.141 0.000 1.232 85 F CB -0.331 38.735 39.000 0.109 0.000 0.987 85 F HN 0.059 nan 8.300 nan 0.000 0.475 86 N N 0.859 119.688 118.700 0.216 0.000 2.106 86 N HA -0.113 4.628 4.740 0.002 0.000 0.188 86 N C 2.063 177.571 175.510 -0.004 0.000 1.029 86 N CA 1.467 54.565 53.050 0.079 0.000 0.848 86 N CB -1.077 37.474 38.487 0.107 0.000 1.007 86 N HN 0.413 nan 8.380 nan 0.000 0.423 87 A N 0.493 123.338 122.820 0.041 0.000 1.908 87 A HA -0.216 4.105 4.320 0.002 0.000 0.218 87 A C 2.172 179.775 177.584 0.031 0.000 1.181 87 A CA 1.258 53.313 52.037 0.029 0.000 0.627 87 A CB -1.022 18.012 19.000 0.058 0.000 0.818 87 A HN 0.381 nan 8.150 nan 0.000 0.445 88 Y N 1.193 121.450 120.300 -0.073 0.000 2.200 88 Y HA -0.165 4.387 4.550 0.004 0.000 0.290 88 Y C 2.740 178.577 175.900 -0.105 0.000 1.137 88 Y CA 2.142 60.197 58.100 -0.075 0.000 1.163 88 Y CB -0.740 37.680 38.460 -0.066 0.000 0.988 88 Y HN 0.332 nan 8.280 nan 0.000 0.518 89 T N 0.615 115.049 114.554 -0.200 0.000 2.720 89 T HA -0.205 4.146 4.350 0.002 0.000 0.268 89 T C 1.925 176.430 174.700 -0.325 0.000 1.037 89 T CA 1.845 63.780 62.100 -0.275 0.000 1.144 89 T CB -0.217 68.438 68.868 -0.354 0.000 0.864 89 T HN 0.341 nan 8.240 nan 0.000 0.444 90 R N 0.695 121.050 120.500 -0.242 0.000 2.081 90 R HA -0.059 4.282 4.340 0.002 0.000 0.235 90 R C 2.571 178.760 176.300 -0.185 0.000 1.131 90 R CA 1.358 57.335 56.100 -0.204 0.000 0.960 90 R CB -0.216 30.008 30.300 -0.127 0.000 0.856 90 R HN 0.523 nan 8.270 nan 0.000 0.436 91 E N 0.532 120.615 120.200 -0.195 0.000 2.106 91 E HA -0.173 4.178 4.350 0.002 0.000 0.192 91 E C 1.726 178.195 176.600 -0.219 0.000 0.984 91 E CA 0.641 56.929 56.400 -0.186 0.000 0.806 91 E CB 0.164 29.749 29.700 -0.191 0.000 0.750 91 E HN 0.059 nan 8.360 nan 0.000 0.458 92 L N 1.073 122.112 121.223 -0.307 0.000 2.042 92 L HA -0.173 4.168 4.340 0.002 0.000 0.210 92 L C 2.262 179.151 176.870 0.032 0.000 1.076 92 L CA 1.399 56.146 54.840 -0.155 0.000 0.749 92 L CB -0.837 41.158 42.059 -0.107 0.000 0.893 92 L HN 0.310 nan 8.230 nan 0.000 0.432 93 L N -1.042 120.104 121.223 -0.128 0.000 2.056 93 L HA -0.218 4.123 4.340 0.002 0.000 0.207 93 L C 2.033 178.919 176.870 0.027 0.000 1.078 93 L CA 1.305 56.093 54.840 -0.087 0.000 0.749 93 L CB -0.288 41.625 42.059 -0.243 0.000 0.901 93 L HN 0.277 nan 8.230 nan 0.000 0.433 94 D N -0.161 120.219 120.400 -0.034 0.000 2.144 94 D HA -0.161 4.480 4.640 0.002 0.000 0.199 94 D C 2.227 178.509 176.300 -0.030 0.000 0.984 94 D CA 1.037 55.023 54.000 -0.024 0.000 0.834 94 D CB -0.036 40.735 40.800 -0.048 0.000 0.955 94 D HN 0.290 nan 8.370 nan 0.000 0.465 95 R N -0.650 119.816 120.500 -0.056 0.000 2.189 95 R HA -0.027 4.314 4.340 0.002 0.000 0.218 95 R C 1.726 177.912 176.300 -0.189 0.000 1.074 95 R CA 0.718 56.740 56.100 -0.130 0.000 0.991 95 R CB -0.075 30.115 30.300 -0.183 0.000 0.883 95 R HN 0.367 nan 8.270 nan 0.000 0.457 96 H N -0.299 118.739 119.070 -0.054 0.000 2.399 96 H HA 0.172 4.729 4.556 0.001 0.000 0.300 96 H C 2.007 177.234 175.328 -0.170 0.000 1.048 96 H CA 1.102 57.099 56.048 -0.085 0.000 1.370 96 H CB 0.013 29.768 29.762 -0.013 0.000 1.428 96 H HN 0.189 nan 8.280 nan 0.000 0.534 97 A N 1.273 124.093 122.820 0.000 0.000 2.024 97 A HA -0.203 4.119 4.320 0.002 0.000 0.220 97 A C 2.259 179.784 177.584 -0.100 0.000 1.164 97 A CA 1.229 53.244 52.037 -0.037 0.000 0.643 97 A CB -0.423 18.662 19.000 0.141 0.000 0.806 97 A HN 0.232 nan 8.150 nan 0.000 0.451 98 R N 0.119 120.543 120.500 -0.127 0.000 2.096 98 R HA -0.185 4.156 4.340 0.002 0.000 0.240 98 R C 0.146 176.255 176.300 -0.319 0.000 1.139 98 R CA 2.120 58.115 56.100 -0.175 0.000 0.952 98 R CB -0.428 29.793 30.300 -0.132 0.000 0.854 98 R HN 0.589 nan 8.270 nan 0.000 0.436 99 D N -0.930 119.303 120.400 -0.279 0.000 2.427 99 D HA 0.082 4.723 4.640 0.002 0.000 0.224 99 D C -0.553 175.618 176.300 -0.215 0.000 1.157 99 D CA -0.045 53.804 54.000 -0.251 0.000 0.828 99 D CB 0.225 40.940 40.800 -0.142 0.000 0.974 99 D HN 0.232 nan 8.370 nan 0.000 0.498 100 H N -0.936 118.111 119.070 -0.038 0.000 2.776 100 H HA -0.138 4.419 4.556 0.002 0.000 0.300 100 H C -0.393 174.805 175.328 -0.217 0.000 1.161 100 H CA 0.235 56.249 56.048 -0.056 0.000 1.147 100 H CB -1.984 27.854 29.762 0.126 0.000 1.366 100 H HN 0.111 nan 8.280 nan 0.000 0.397 101 V N 3.075 122.858 119.914 -0.218 0.000 2.276 101 V HA 0.076 4.197 4.120 0.002 0.000 0.249 101 V C 0.947 176.828 176.094 -0.356 0.000 1.160 101 V CA -0.091 62.124 62.300 -0.142 0.000 1.042 101 V CB 0.182 31.978 31.823 -0.045 0.000 1.224 101 V HN 0.268 nan 8.190 nan 0.000 0.496 102 H N 5.483 124.643 119.070 0.149 0.000 2.473 102 H HA 0.619 5.176 4.556 0.002 0.000 0.327 102 H C -0.278 175.104 175.328 0.090 0.000 1.105 102 H CA -0.272 55.852 56.048 0.128 0.000 1.280 102 H CB 1.678 31.522 29.762 0.138 0.000 1.450 102 H HN 0.460 nan 8.280 nan 0.000 0.492 103 M N 4.136 123.766 119.600 0.050 0.000 2.327 103 M HA 0.258 4.739 4.480 0.002 0.000 0.298 103 M C -2.336 173.990 176.300 0.044 0.000 1.065 103 M CA -1.897 53.318 55.300 -0.142 0.000 0.916 103 M CB 2.799 34.977 32.600 -0.703 0.000 1.630 103 M HN 0.337 nan 8.290 nan 0.000 0.442 104 P HA 0.050 nan 4.420 nan 0.000 0.265 104 P C -2.254 175.140 177.300 0.157 0.000 1.187 104 P CA -0.671 62.500 63.100 0.119 0.000 0.766 104 P CB -0.057 31.708 31.700 0.108 0.000 0.820 105 P HA -0.133 nan 4.420 nan 0.000 0.222 105 P C 0.802 178.297 177.300 0.325 0.000 1.147 105 P CA 1.352 64.668 63.100 0.360 0.000 0.790 105 P CB 0.248 32.066 31.700 0.198 0.000 0.780 106 E N -0.054 120.262 120.200 0.194 0.000 2.511 106 E HA -0.057 4.294 4.350 0.002 0.000 0.196 106 E C 1.872 178.553 176.600 0.135 0.000 1.066 106 E CA 0.327 56.831 56.400 0.174 0.000 0.871 106 E CB -0.508 29.271 29.700 0.131 0.000 0.863 106 E HN 0.225 nan 8.360 nan 0.000 0.520 107 V N -2.495 117.431 119.914 0.021 0.000 2.788 107 V HA -0.090 4.031 4.120 0.002 0.000 0.251 107 V C 1.534 177.573 176.094 -0.092 0.000 1.068 107 V CA 0.716 62.943 62.300 -0.122 0.000 1.090 107 V CB -0.700 30.883 31.823 -0.401 0.000 0.710 107 V HN 0.288 nan 8.190 nan 0.000 0.467 108 W N 1.237 122.588 121.300 0.086 0.000 2.388 108 W HA -0.021 4.639 4.660 0.000 0.000 0.294 108 W C 2.774 179.516 176.519 0.372 0.000 1.212 108 W CA 1.736 59.208 57.345 0.210 0.000 1.271 108 W CB -0.949 28.642 29.460 0.219 0.000 1.126 108 W HN 0.093 nan 8.180 nan 0.000 0.535 109 T N 0.303 115.180 114.554 0.538 0.000 2.708 109 T HA -0.188 4.163 4.350 0.002 0.000 0.266 109 T C 1.056 175.974 174.700 0.364 0.000 1.037 109 T CA 1.883 64.276 62.100 0.489 0.000 1.146 109 T CB -0.477 68.589 68.868 0.329 0.000 0.865 109 T HN 0.007 nan 8.240 nan 0.000 0.435 110 D N 0.519 121.054 120.400 0.225 0.000 2.182 110 D HA -0.055 4.586 4.640 0.002 0.000 0.201 110 D C 1.589 177.881 176.300 -0.013 0.000 0.986 110 D CA 0.504 54.585 54.000 0.136 0.000 0.847 110 D CB -0.464 40.403 40.800 0.112 0.000 0.942 110 D HN 0.357 nan 8.370 nan 0.000 0.467 111 F N -0.019 119.821 119.950 -0.184 0.000 2.095 111 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 111 F C 1.739 177.269 175.800 -0.450 0.000 1.104 111 F CA 1.516 59.253 58.000 -0.437 0.000 1.232 111 F CB -0.492 38.142 39.000 -0.610 0.000 0.987 111 F HN -0.027 nan 8.300 nan 0.000 0.475 112 W N 0.892 122.270 121.300 0.131 0.000 2.465 112 W HA -0.060 4.600 4.660 0.000 0.000 0.268 112 W C 2.541 179.057 176.519 -0.006 0.000 1.242 112 W CA 1.129 58.514 57.345 0.067 0.000 1.248 112 W CB -0.476 29.142 29.460 0.263 0.000 1.118 112 W HN -0.027 nan 8.180 nan 0.000 0.587 113 K N 1.114 121.595 120.400 0.135 0.000 2.057 113 K HA -0.188 4.133 4.320 0.002 0.000 0.206 113 K C 1.986 178.584 176.600 -0.003 0.000 1.050 113 K CA 1.384 57.741 56.287 0.118 0.000 0.935 113 K CB -0.479 32.130 32.500 0.181 0.000 0.715 113 K HN 0.248 nan 8.250 nan 0.000 0.439 114 L N 0.337 121.423 121.223 -0.229 0.000 2.083 114 L HA -0.131 4.210 4.340 0.002 0.000 0.209 114 L C 2.239 178.881 176.870 -0.380 0.000 1.083 114 L CA 1.141 55.783 54.840 -0.330 0.000 0.752 114 L CB -0.321 41.264 42.059 -0.790 0.000 0.899 114 L HN 0.185 nan 8.230 nan 0.000 0.433 115 F N 0.902 120.359 119.950 -0.821 0.000 2.146 115 F HA -0.206 4.319 4.527 -0.002 0.000 0.298 115 F C 2.530 178.094 175.800 -0.394 0.000 1.096 115 F CA 1.997 59.578 58.000 -0.699 0.000 1.275 115 F CB -0.296 38.182 39.000 -0.869 0.000 1.008 115 F HN 0.254 nan 8.300 nan 0.000 0.480 116 E N 0.059 120.059 120.200 -0.332 0.000 2.072 116 E HA -0.214 4.137 4.350 0.002 0.000 0.191 116 E C 2.011 178.428 176.600 -0.305 0.000 0.985 116 E CA 1.424 57.621 56.400 -0.338 0.000 0.801 116 E CB -0.180 29.476 29.700 -0.074 0.000 0.750 116 E HN 0.559 nan 8.360 nan 0.000 0.452 117 E N -0.180 119.890 120.200 -0.216 0.000 2.038 117 E HA -0.243 4.108 4.350 0.002 0.000 0.195 117 E C 1.977 178.315 176.600 -0.436 0.000 1.000 117 E CA 1.555 57.818 56.400 -0.228 0.000 0.803 117 E CB -0.425 29.234 29.700 -0.069 0.000 0.750 117 E HN 0.362 nan 8.360 nan 0.000 0.448 118 Y N 1.483 121.335 120.300 -0.746 0.000 2.114 118 Y HA -0.262 4.291 4.550 0.004 0.000 0.282 118 Y C 1.928 177.515 175.900 -0.523 0.000 1.165 118 Y CA 1.563 59.256 58.100 -0.678 0.000 1.148 118 Y CB -0.332 37.770 38.460 -0.597 0.000 0.972 118 Y HN -0.020 nan 8.280 nan 0.000 0.504 119 L N -0.411 120.281 121.223 -0.885 0.000 2.141 119 L HA -0.118 4.223 4.340 0.002 0.000 0.209 119 L C 2.666 179.212 176.870 -0.539 0.000 1.094 119 L CA 1.127 55.459 54.840 -0.848 0.000 0.763 119 L CB -1.119 40.497 42.059 -0.739 0.000 0.908 119 L HN 0.470 nan 8.230 nan 0.000 0.437 120 G N -0.255 108.295 108.800 -0.416 0.000 2.462 120 G HA2 -0.237 3.725 3.960 0.002 0.000 0.220 120 G HA3 -0.237 3.725 3.960 0.002 0.000 0.220 120 G C 1.653 176.396 174.900 -0.262 0.000 1.121 120 G CA 0.398 45.332 45.100 -0.276 0.000 0.758 120 G HN 0.305 nan 8.290 nan 0.000 0.559 121 K N -0.137 120.071 120.400 -0.320 0.000 2.366 121 K HA 0.041 4.362 4.320 0.002 0.000 0.198 121 K C 2.024 178.468 176.600 -0.260 0.000 1.044 121 K CA 0.447 56.584 56.287 -0.249 0.000 0.973 121 K CB 0.097 32.461 32.500 -0.227 0.000 0.767 121 K HN 0.069 nan 8.250 nan 0.000 0.475 122 K N -0.045 120.140 120.400 -0.359 0.000 2.284 122 K HA 0.079 4.400 4.320 0.002 0.000 0.198 122 K C 0.942 177.378 176.600 -0.274 0.000 1.048 122 K CA 0.489 56.597 56.287 -0.298 0.000 0.987 122 K CB 0.795 33.061 32.500 -0.389 0.000 0.800 122 K HN 0.032 nan 8.250 nan 0.000 0.486 123 T N -0.636 113.733 114.554 -0.308 0.000 2.733 123 T HA 0.212 4.563 4.350 0.002 0.000 0.312 123 T C -1.578 172.973 174.700 -0.248 0.000 1.590 123 T CA -0.594 61.288 62.100 -0.363 0.000 1.005 123 T CB 1.333 69.850 68.868 -0.584 0.000 1.528 123 T HN -0.073 nan 8.240 nan 0.000 0.496 124 T N 3.348 117.777 114.554 -0.207 0.000 2.744 124 T HA 0.557 4.908 4.350 0.002 0.000 0.291 124 T C -0.002 174.632 174.700 -0.110 0.000 0.957 124 T CA -0.464 61.554 62.100 -0.137 0.000 1.002 124 T CB 0.131 68.938 68.868 -0.102 0.000 0.919 124 T HN 0.406 nan 8.240 nan 0.000 0.468 125 L N 4.313 125.483 121.223 -0.088 0.000 2.305 125 L HA 0.394 4.735 4.340 0.002 0.000 0.281 125 L C 0.547 177.398 176.870 -0.031 0.000 1.085 125 L CA -0.974 53.837 54.840 -0.048 0.000 0.813 125 L CB 0.533 42.569 42.059 -0.038 0.000 1.157 125 L HN 0.690 nan 8.230 nan 0.000 0.436 126 D N 0.531 120.919 120.400 -0.020 0.000 2.432 126 D HA 0.082 4.723 4.640 0.002 0.000 0.258 126 D C 0.667 176.960 176.300 -0.011 0.000 1.146 126 D CA -0.676 53.315 54.000 -0.016 0.000 1.015 126 D CB 0.867 41.658 40.800 -0.015 0.000 1.107 126 D HN 0.399 nan 8.370 nan 0.000 0.529 127 E N -0.428 119.770 120.200 -0.004 0.000 2.110 127 E HA -0.074 4.277 4.350 0.002 0.000 0.193 127 E C -1.038 175.554 176.600 -0.013 0.000 0.988 127 E CA 1.324 57.726 56.400 0.004 0.000 0.804 127 E CB -1.274 28.437 29.700 0.018 0.000 0.745 127 E HN 0.404 nan 8.360 nan 0.000 0.458 128 P HA -0.115 nan 4.420 nan 0.000 0.215 128 P C 1.182 178.445 177.300 -0.061 0.000 1.157 128 P CA 1.985 65.065 63.100 -0.034 0.000 0.868 128 P CB -0.105 31.579 31.700 -0.027 0.000 0.788 129 T N -0.528 113.998 114.554 -0.047 0.000 2.821 129 T HA -0.111 4.240 4.350 0.002 0.000 0.267 129 T C 1.667 176.345 174.700 -0.036 0.000 1.046 129 T CA 1.250 63.325 62.100 -0.042 0.000 1.139 129 T CB -0.474 68.406 68.868 0.020 0.000 0.871 129 T HN 0.218 nan 8.240 nan 0.000 0.454 130 K N 0.677 121.035 120.400 -0.069 0.000 2.057 130 K HA -0.044 4.277 4.320 0.002 0.000 0.206 130 K C 2.713 178.951 176.600 -0.603 0.000 1.050 130 K CA 0.802 56.962 56.287 -0.211 0.000 0.935 130 K CB -0.074 32.352 32.500 -0.123 0.000 0.715 130 K HN 0.199 nan 8.250 nan 0.000 0.439 131 Q N 0.279 119.888 119.800 -0.319 0.000 2.061 131 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 131 Q C 2.182 178.074 176.000 -0.181 0.000 0.984 131 Q CA 1.875 57.571 55.803 -0.180 0.000 0.846 131 Q CB -0.258 28.461 28.738 -0.031 0.000 0.902 131 Q HN 0.333 nan 8.270 nan 0.000 0.421 132 A N -0.666 122.036 122.820 -0.198 0.000 1.933 132 A HA -0.183 4.138 4.320 0.002 0.000 0.218 132 A C 1.868 179.239 177.584 -0.355 0.000 1.175 132 A CA 1.188 53.060 52.037 -0.275 0.000 0.628 132 A CB -1.110 17.693 19.000 -0.328 0.000 0.814 132 A HN 0.509 nan 8.150 nan 0.000 0.444 133 W N -0.696 120.478 121.300 -0.210 0.000 2.402 133 W HA -0.134 4.529 4.660 0.005 0.000 0.286 133 W C 2.475 178.940 176.519 -0.090 0.000 1.221 133 W CA 1.169 58.435 57.345 -0.132 0.000 1.257 133 W CB -0.167 29.283 29.460 -0.017 0.000 1.120 133 W HN 0.466 nan 8.180 nan 0.000 0.551 134 H N -0.529 118.644 119.070 0.171 0.000 2.353 134 H HA -0.165 4.396 4.556 0.009 0.000 0.300 134 H C 1.866 177.192 175.328 -0.004 0.000 1.090 134 H CA 1.755 57.867 56.048 0.106 0.000 1.327 134 H CB -0.932 28.884 29.762 0.090 0.000 1.383 134 H HN 0.334 nan 8.280 nan 0.000 0.508 135 E N 0.602 120.826 120.200 0.040 0.000 2.110 135 E HA -0.110 4.242 4.350 0.002 0.000 0.193 135 E C 2.165 178.628 176.600 -0.228 0.000 0.988 135 E CA 0.679 57.036 56.400 -0.072 0.000 0.804 135 E CB -0.017 29.613 29.700 -0.116 0.000 0.745 135 E HN 0.359 nan 8.360 nan 0.000 0.458 136 I N 0.422 120.736 120.570 -0.426 0.000 2.286 136 I HA -0.124 4.047 4.170 0.002 0.000 0.245 136 I C 2.505 178.382 176.117 -0.400 0.000 1.104 136 I CA 0.991 61.945 61.300 -0.576 0.000 1.397 136 I CB -0.399 37.184 38.000 -0.695 0.000 1.072 136 I HN 0.218 nan 8.210 nan 0.000 0.417 137 G N 0.660 109.162 108.800 -0.497 0.000 2.446 137 G HA2 -0.299 3.662 3.960 0.002 0.000 0.217 137 G HA3 -0.299 3.662 3.960 0.002 0.000 0.217 137 G C 1.776 176.616 174.900 -0.099 0.000 1.168 137 G CA 0.807 45.487 45.100 -0.699 0.000 0.771 137 G HN 0.274 nan 8.290 nan 0.000 0.551 138 R N 0.176 120.688 120.500 0.020 0.000 2.073 138 R HA -0.072 4.269 4.340 0.002 0.000 0.234 138 R C 2.407 178.784 176.300 0.128 0.000 1.134 138 R CA 1.531 57.692 56.100 0.102 0.000 0.952 138 R CB -0.169 30.180 30.300 0.082 0.000 0.850 138 R HN 0.231 nan 8.270 nan 0.000 0.433 139 E N 0.045 120.320 120.200 0.125 0.000 2.106 139 E HA -0.189 4.162 4.350 0.002 0.000 0.192 139 E C 1.670 178.479 176.600 0.349 0.000 0.984 139 E CA 0.891 57.414 56.400 0.204 0.000 0.806 139 E CB -0.368 29.451 29.700 0.198 0.000 0.750 139 E HN 0.361 nan 8.360 nan 0.000 0.458 140 F N 1.737 121.826 119.950 0.231 0.000 2.134 140 F HA -0.140 4.389 4.527 0.005 0.000 0.299 140 F C 2.226 178.094 175.800 0.112 0.000 1.097 140 F CA 1.511 59.638 58.000 0.212 0.000 1.264 140 F CB -0.221 38.875 39.000 0.161 0.000 1.001 140 F HN -0.019 nan 8.300 nan 0.000 0.479 141 A N 0.576 123.558 122.820 0.269 0.000 1.902 141 A HA -0.205 4.116 4.320 0.002 0.000 0.217 141 A C 2.217 179.808 177.584 0.013 0.000 1.181 141 A CA 1.948 54.072 52.037 0.146 0.000 0.623 141 A CB -0.700 18.473 19.000 0.288 0.000 0.818 141 A HN 0.488 nan 8.150 nan 0.000 0.443 142 K N -0.390 120.043 120.400 0.054 0.000 2.057 142 K HA -0.128 4.194 4.320 0.002 0.000 0.207 142 K C 1.932 178.506 176.600 -0.042 0.000 1.049 142 K CA 1.366 57.665 56.287 0.020 0.000 0.931 142 K CB -0.128 32.401 32.500 0.048 0.000 0.714 142 K HN 0.380 nan 8.250 nan 0.000 0.440 143 E N 0.825 120.989 120.200 -0.059 0.000 2.072 143 E HA -0.128 4.223 4.350 0.002 0.000 0.191 143 E C 2.032 178.468 176.600 -0.274 0.000 0.985 143 E CA 0.760 57.086 56.400 -0.122 0.000 0.801 143 E CB -0.094 29.554 29.700 -0.087 0.000 0.750 143 E HN 0.211 nan 8.360 nan 0.000 0.452 144 I N 1.582 121.869 120.570 -0.473 0.000 2.361 144 I HA -0.226 3.945 4.170 0.002 0.000 0.251 144 I C 1.727 177.623 176.117 -0.367 0.000 1.133 144 I CA 0.930 61.841 61.300 -0.649 0.000 1.413 144 I CB -0.979 36.347 38.000 -1.124 0.000 1.073 144 I HN 0.051 nan 8.210 nan 0.000 0.424 145 N N 1.080 119.650 118.700 -0.217 0.000 2.627 145 N HA -0.098 4.643 4.740 0.002 0.000 0.196 145 N C 0.014 175.477 175.510 -0.079 0.000 1.268 145 N CA 0.448 53.436 53.050 -0.103 0.000 0.904 145 N CB 0.073 38.538 38.487 -0.037 0.000 1.016 145 N HN 0.420 nan 8.380 nan 0.000 0.448 146 K N 0.000 120.337 120.400 -0.106 0.000 2.780 146 K HA 0.000 4.321 4.320 0.002 0.000 0.191 146 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 146 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543