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 2o3a_1_B DATA FIRST_RESID 1 DATA SEQUENCE LEVYVLRLGH RPERDKRIST HVALTARAFG AKGIYFDTED KSVFESVRDV DATA SEQUENCE VERWGGDFFI KAVSWKKLLR EFDGLKVHLT MYGIPLPQKL EEIKRADKVL DATA SEQUENCE VVVGXXXXPP EVYELCDLNI SIGTQPHSEV AALAVFLDRV LGKVFDISFD DATA SEQUENCE DAKIKVIPSE RGKRVVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.885 176.870 0.025 0.000 1.165 1 L CA 0.000 54.863 54.840 0.038 0.000 0.813 1 L CB 0.000 42.075 42.059 0.027 0.000 0.961 2 E N 3.995 124.219 120.200 0.040 0.000 2.216 2 E HA 0.713 5.063 4.350 0.000 0.000 0.279 2 E C -1.105 175.440 176.600 -0.092 0.000 0.997 2 E CA -0.998 55.378 56.400 -0.040 0.000 0.817 2 E CB 2.514 32.202 29.700 -0.020 0.000 1.096 2 E HN 0.285 nan 8.360 nan 0.000 0.393 3 V N 3.601 123.366 119.914 -0.248 0.000 2.540 3 V HA 0.304 4.424 4.120 0.000 0.000 0.302 3 V C -1.267 174.589 176.094 -0.396 0.000 1.035 3 V CA -0.774 61.435 62.300 -0.151 0.000 0.873 3 V CB 0.679 32.506 31.823 0.007 0.000 0.992 3 V HN 0.611 nan 8.190 nan 0.000 0.428 4 Y N 2.637 123.022 120.300 0.142 0.000 2.429 4 Y HA 0.679 5.229 4.550 0.000 0.000 0.342 4 Y C 0.096 176.019 175.900 0.037 0.000 1.004 4 Y CA -0.987 57.177 58.100 0.106 0.000 1.075 4 Y CB 1.973 40.626 38.460 0.321 0.000 1.214 4 Y HN 0.357 nan 8.280 nan 0.000 0.455 5 V N 4.216 124.219 119.914 0.148 0.000 2.532 5 V HA 0.376 4.496 4.120 0.000 0.000 0.295 5 V C -0.842 175.318 176.094 0.111 0.000 1.041 5 V CA -0.764 61.574 62.300 0.063 0.000 0.926 5 V CB 1.657 33.486 31.823 0.009 0.000 0.992 5 V HN 0.511 nan 8.190 nan 0.000 0.457 6 L N 5.252 126.479 121.223 0.007 0.000 2.342 6 L HA 0.570 4.910 4.340 0.000 0.000 0.276 6 L C -0.293 176.477 176.870 -0.167 0.000 0.997 6 L CA -0.367 54.466 54.840 -0.012 0.000 0.838 6 L CB 1.212 43.261 42.059 -0.016 0.000 1.224 6 L HN 0.550 nan 8.230 nan 0.000 0.416 7 R N 5.935 126.243 120.500 -0.319 0.000 2.198 7 R HA 0.491 4.831 4.340 0.000 0.000 0.339 7 R C -1.401 174.697 176.300 -0.337 0.000 1.020 7 R CA -0.427 55.393 56.100 -0.465 0.000 0.864 7 R CB 0.255 29.933 30.300 -1.038 0.000 1.105 7 R HN 0.755 nan 8.270 nan 0.000 0.463 8 L N 2.118 123.188 121.223 -0.256 0.000 2.334 8 L HA 0.423 4.763 4.340 0.000 0.000 0.275 8 L C 1.295 178.077 176.870 -0.147 0.000 1.036 8 L CA -0.263 54.424 54.840 -0.255 0.000 0.807 8 L CB 1.708 43.503 42.059 -0.441 0.000 1.231 8 L HN 0.900 nan 8.230 nan 0.000 0.438 9 G N 0.523 109.271 108.800 -0.086 0.000 2.136 9 G HA2 -0.311 3.650 3.960 0.000 0.000 0.242 9 G HA3 -0.311 3.650 3.960 0.000 0.000 0.242 9 G C 0.057 174.992 174.900 0.059 0.000 0.989 9 G CA 0.309 45.392 45.100 -0.028 0.000 0.682 9 G HN 0.909 nan 8.290 nan 0.000 0.522 10 H N 0.605 119.713 119.070 0.063 0.000 2.929 10 H HA 0.561 5.117 4.556 0.000 0.000 0.317 10 H C 0.725 176.118 175.328 0.107 0.000 1.031 10 H CA 0.203 56.333 56.048 0.136 0.000 1.466 10 H CB 0.383 30.335 29.762 0.317 0.000 1.482 10 H HN 0.382 nan 8.280 nan 0.000 0.561 11 R N 6.375 126.591 120.500 -0.474 0.000 2.288 11 R HA 0.172 4.513 4.340 0.000 0.000 0.326 11 R C -2.006 173.965 176.300 -0.548 0.000 0.959 11 R CA -1.839 54.041 56.100 -0.365 0.000 0.834 11 R CB 1.186 31.386 30.300 -0.166 0.000 1.157 11 R HN 0.605 nan 8.270 nan 0.000 0.470 12 P HA -0.247 nan 4.420 nan 0.000 0.217 12 P C 0.833 178.095 177.300 -0.063 0.000 1.148 12 P CA 1.200 64.246 63.100 -0.091 0.000 0.834 12 P CB 0.394 32.119 31.700 0.043 0.000 0.783 13 E N -1.277 118.878 120.200 -0.076 0.000 2.358 13 E HA -0.072 4.278 4.350 0.000 0.000 0.195 13 E C 1.799 178.371 176.600 -0.047 0.000 1.010 13 E CA 0.942 57.316 56.400 -0.043 0.000 0.856 13 E CB 0.027 29.706 29.700 -0.035 0.000 0.795 13 E HN 0.102 nan 8.360 nan 0.000 0.504 14 R N -1.254 119.196 120.500 -0.083 0.000 2.622 14 R HA 0.143 4.484 4.340 0.000 0.000 0.180 14 R C 0.521 176.787 176.300 -0.057 0.000 0.813 14 R CA 0.549 56.609 56.100 -0.066 0.000 1.049 14 R CB 0.404 30.660 30.300 -0.072 0.000 1.438 14 R HN 0.016 nan 8.270 nan 0.000 0.636 15 D N 1.184 121.514 120.400 -0.117 0.000 2.325 15 D HA 0.073 4.713 4.640 0.000 0.000 0.225 15 D C 0.941 177.350 176.300 0.183 0.000 1.096 15 D CA 0.337 54.327 54.000 -0.017 0.000 0.844 15 D CB 0.469 41.224 40.800 -0.076 0.000 0.925 15 D HN 0.110 nan 8.370 nan 0.000 0.513 16 K N 0.400 120.902 120.400 0.169 0.000 2.032 16 K HA -0.127 4.193 4.320 0.000 0.000 0.209 16 K C 2.071 178.775 176.600 0.174 0.000 1.048 16 K CA 0.918 57.348 56.287 0.238 0.000 0.927 16 K CB 0.185 32.772 32.500 0.146 0.000 0.712 16 K HN -0.006 nan 8.250 nan 0.000 0.441 17 R N 0.503 121.062 120.500 0.098 0.000 2.062 17 R HA -0.026 4.315 4.340 0.000 0.000 0.229 17 R C 2.261 178.576 176.300 0.024 0.000 1.128 17 R CA 0.929 57.062 56.100 0.055 0.000 0.960 17 R CB -0.003 30.278 30.300 -0.031 0.000 0.855 17 R HN 0.078 nan 8.270 nan 0.000 0.432 18 I N 0.485 121.050 120.570 -0.009 0.000 2.252 18 I HA -0.204 3.967 4.170 0.000 0.000 0.245 18 I C 2.005 178.214 176.117 0.153 0.000 1.102 18 I CA 1.423 62.722 61.300 -0.003 0.000 1.385 18 I CB -0.912 37.080 38.000 -0.013 0.000 1.064 18 I HN 0.146 nan 8.210 nan 0.000 0.414 19 S N 0.311 116.158 115.700 0.247 0.000 2.399 19 S HA -0.139 4.332 4.470 0.000 0.000 0.231 19 S C 1.967 176.765 174.600 0.329 0.000 1.022 19 S CA 1.658 60.080 58.200 0.369 0.000 0.983 19 S CB -0.226 63.318 63.200 0.573 0.000 0.803 19 S HN 0.509 nan 8.310 nan 0.000 0.480 20 T N 0.832 115.530 114.554 0.240 0.000 2.770 20 T HA -0.061 4.289 4.350 0.000 0.000 0.263 20 T C 1.547 176.351 174.700 0.172 0.000 1.039 20 T CA 1.357 63.566 62.100 0.180 0.000 1.142 20 T CB -0.436 68.525 68.868 0.155 0.000 0.868 20 T HN 0.403 nan 8.240 nan 0.000 0.435 21 H N 0.831 119.924 119.070 0.039 0.000 2.289 21 H HA -0.072 4.484 4.556 0.000 0.000 0.294 21 H C 2.336 177.659 175.328 -0.007 0.000 1.095 21 H CA 1.464 57.515 56.048 0.005 0.000 1.256 21 H CB -0.982 28.785 29.762 0.008 0.000 1.359 21 H HN 0.097 nan 8.280 nan 0.000 0.487 22 V N 0.531 120.537 119.914 0.153 0.000 2.252 22 V HA -0.329 3.792 4.120 0.000 0.000 0.249 22 V C 2.634 178.758 176.094 0.050 0.000 1.056 22 V CA 2.001 64.340 62.300 0.064 0.000 1.022 22 V CB -1.242 30.612 31.823 0.052 0.000 0.641 22 V HN 0.625 nan 8.190 nan 0.000 0.445 23 A N -0.440 122.458 122.820 0.131 0.000 1.883 23 A HA -0.171 4.149 4.320 0.000 0.000 0.217 23 A C 2.218 179.735 177.584 -0.111 0.000 1.186 23 A CA 1.959 54.084 52.037 0.146 0.000 0.624 23 A CB -0.600 18.540 19.000 0.234 0.000 0.822 23 A HN 0.511 nan 8.150 nan 0.000 0.444 24 L N -0.809 120.329 121.223 -0.141 0.000 2.141 24 L HA -0.129 4.211 4.340 0.000 0.000 0.209 24 L C 2.682 179.425 176.870 -0.212 0.000 1.094 24 L CA 1.572 56.255 54.840 -0.262 0.000 0.763 24 L CB -0.737 41.186 42.059 -0.228 0.000 0.908 24 L HN 0.366 nan 8.230 nan 0.000 0.437 25 T N -0.135 114.346 114.554 -0.122 0.000 2.777 25 T HA -0.103 4.247 4.350 0.000 0.000 0.266 25 T C 2.071 176.748 174.700 -0.037 0.000 1.040 25 T CA 1.157 63.217 62.100 -0.067 0.000 1.141 25 T CB -0.141 68.615 68.868 -0.188 0.000 0.868 25 T HN 0.428 nan 8.240 nan 0.000 0.444 26 A N 1.994 124.771 122.820 -0.071 0.000 1.873 26 A HA -0.197 4.124 4.320 0.000 0.000 0.218 26 A C 2.305 179.876 177.584 -0.022 0.000 1.193 26 A CA 1.971 54.021 52.037 0.022 0.000 0.629 26 A CB -0.647 18.455 19.000 0.170 0.000 0.826 26 A HN 0.401 nan 8.150 nan 0.000 0.447 27 R N -0.572 119.647 120.500 -0.469 0.000 2.070 27 R HA -0.101 4.239 4.340 0.000 0.000 0.233 27 R C 2.420 178.626 176.300 -0.157 0.000 1.137 27 R CA 1.533 57.246 56.100 -0.645 0.000 0.945 27 R CB -0.536 28.964 30.300 -1.334 0.000 0.845 27 R HN 0.436 nan 8.270 nan 0.000 0.430 28 A N 0.345 123.097 122.820 -0.113 0.000 1.927 28 A HA -0.185 4.135 4.320 0.000 0.000 0.220 28 A C 1.821 179.344 177.584 -0.103 0.000 1.185 28 A CA 1.550 53.544 52.037 -0.072 0.000 0.639 28 A CB -0.717 18.245 19.000 -0.064 0.000 0.820 28 A HN 0.463 nan 8.150 nan 0.000 0.451 29 F N -1.355 118.513 119.950 -0.137 0.000 2.732 29 F HA 0.372 4.899 4.527 0.000 0.000 0.303 29 F C 1.762 177.516 175.800 -0.078 0.000 1.110 29 F CA 0.634 58.562 58.000 -0.119 0.000 1.355 29 F CB 0.488 39.428 39.000 -0.101 0.000 1.081 29 F HN 0.412 nan 8.300 nan 0.000 0.565 30 G N 0.180 109.035 108.800 0.092 0.000 2.184 30 G HA2 -0.134 3.826 3.960 0.000 0.000 0.206 30 G HA3 -0.134 3.826 3.960 0.000 0.000 0.206 30 G C 0.333 175.273 174.900 0.067 0.000 0.995 30 G CA -0.361 44.773 45.100 0.057 0.000 0.651 30 G HN 0.525 nan 8.290 nan 0.000 0.511 31 A N 0.380 123.261 122.820 0.101 0.000 2.483 31 A HA 0.602 4.922 4.320 0.000 0.000 0.238 31 A C 1.534 179.144 177.584 0.043 0.000 1.070 31 A CA 0.990 53.058 52.037 0.053 0.000 0.770 31 A CB 0.433 19.494 19.000 0.102 0.000 1.008 31 A HN 0.134 nan 8.150 nan 0.000 0.497 32 K N 0.869 121.129 120.400 -0.232 0.000 2.103 32 K HA 0.078 4.399 4.320 0.000 0.000 0.204 32 K C 0.972 177.197 176.600 -0.624 0.000 1.052 32 K CA 1.365 57.489 56.287 -0.270 0.000 0.945 32 K CB -0.204 32.073 32.500 -0.372 0.000 0.722 32 K HN 0.980 nan 8.250 nan 0.000 0.443 33 G N -0.076 108.155 108.800 -0.948 0.000 2.506 33 G HA2 0.472 4.433 3.960 0.000 0.000 0.292 33 G HA3 0.472 4.433 3.960 0.000 0.000 0.292 33 G C -1.824 172.397 174.900 -1.131 0.000 1.425 33 G CA -0.707 43.132 45.100 -2.101 0.000 0.788 33 G HN 0.048 nan 8.290 nan 0.000 0.490 34 I N -0.460 119.482 120.570 -1.046 0.000 2.647 34 I HA 0.709 4.879 4.170 0.000 0.000 0.295 34 I C -1.404 174.577 176.117 -0.227 0.000 1.078 34 I CA -1.245 59.853 61.300 -0.337 0.000 1.048 34 I CB 1.896 39.905 38.000 0.015 0.000 1.239 34 I HN 0.524 nan 8.210 nan 0.000 0.421 35 Y N 5.875 126.254 120.300 0.133 0.000 2.387 35 Y HA 0.519 5.069 4.550 0.000 0.000 0.336 35 Y C -0.774 175.219 175.900 0.155 0.000 1.067 35 Y CA -0.427 57.802 58.100 0.214 0.000 1.114 35 Y CB 1.459 40.021 38.460 0.170 0.000 1.208 35 Y HN 0.306 nan 8.280 nan 0.000 0.458 36 F N 1.749 121.868 119.950 0.281 0.000 2.480 36 F HA 0.186 4.713 4.527 0.000 0.000 0.329 36 F C 0.875 176.840 175.800 0.275 0.000 1.091 36 F CA -0.983 57.169 58.000 0.254 0.000 0.972 36 F CB 1.450 40.636 39.000 0.309 0.000 1.150 36 F HN 0.604 nan 8.300 nan 0.000 0.467 37 D N 0.051 120.662 120.400 0.352 0.000 2.371 37 D HA -0.038 4.602 4.640 0.000 0.000 0.234 37 D C 0.140 176.635 176.300 0.325 0.000 1.049 37 D CA 0.661 54.865 54.000 0.341 0.000 0.907 37 D CB 0.048 41.031 40.800 0.305 0.000 0.891 37 D HN 0.384 nan 8.370 nan 0.000 0.531 38 T N -0.766 114.007 114.554 0.365 0.000 3.486 38 T HA 0.088 4.439 4.350 0.000 0.000 0.375 38 T C -2.125 172.670 174.700 0.159 0.000 1.459 38 T CA -0.833 61.416 62.100 0.250 0.000 1.151 38 T CB 1.310 70.313 68.868 0.226 0.000 1.336 38 T HN 0.144 nan 8.240 nan 0.000 0.477 39 E N 3.731 123.891 120.200 -0.066 0.000 2.229 39 E HA 0.204 4.554 4.350 0.000 0.000 0.283 39 E C -0.475 175.953 176.600 -0.287 0.000 1.030 39 E CA -0.272 55.803 56.400 -0.542 0.000 0.836 39 E CB 0.493 29.855 29.700 -0.563 0.000 1.068 39 E HN 0.739 nan 8.360 nan 0.000 0.401 40 D N 4.163 124.413 120.400 -0.251 0.000 2.980 40 D HA -0.181 4.459 4.640 0.000 0.000 0.218 40 D C 0.315 176.218 176.300 -0.661 0.000 1.225 40 D CA 0.834 54.608 54.000 -0.376 0.000 0.804 40 D CB -0.084 40.588 40.800 -0.213 0.000 0.906 40 D HN 0.602 nan 8.370 nan 0.000 0.396 41 K N -0.077 120.089 120.400 -0.390 0.000 2.211 41 K HA -0.096 4.224 4.320 0.000 0.000 0.203 41 K C 2.074 178.607 176.600 -0.112 0.000 1.050 41 K CA 1.122 57.240 56.287 -0.281 0.000 0.945 41 K CB 0.002 32.414 32.500 -0.147 0.000 0.732 41 K HN 0.145 nan 8.250 nan 0.000 0.451 42 S N 0.380 116.036 115.700 -0.073 0.000 2.377 42 S HA -0.057 4.414 4.470 0.000 0.000 0.223 42 S C 1.978 176.606 174.600 0.046 0.000 1.030 42 S CA 0.579 58.782 58.200 0.004 0.000 0.970 42 S CB -0.037 63.172 63.200 0.015 0.000 0.830 42 S HN 0.065 nan 8.310 nan 0.000 0.473 43 V N 1.564 121.509 119.914 0.051 0.000 2.427 43 V HA -0.070 4.050 4.120 0.000 0.000 0.248 43 V C 2.121 178.303 176.094 0.146 0.000 1.051 43 V CA 1.588 63.933 62.300 0.075 0.000 1.048 43 V CB -0.836 30.973 31.823 -0.023 0.000 0.666 43 V HN 0.465 nan 8.190 nan 0.000 0.456 44 F N 0.686 120.529 119.950 -0.178 0.000 2.134 44 F HA -0.133 4.394 4.527 0.000 0.000 0.299 44 F C 2.441 178.214 175.800 -0.046 0.000 1.097 44 F CA 1.709 59.633 58.000 -0.128 0.000 1.264 44 F CB -0.827 38.100 39.000 -0.122 0.000 1.001 44 F HN 0.220 nan 8.300 nan 0.000 0.479 45 E N 0.039 120.338 120.200 0.165 0.000 2.072 45 E HA -0.138 4.212 4.350 0.000 0.000 0.191 45 E C 2.326 178.969 176.600 0.072 0.000 0.985 45 E CA 1.563 58.021 56.400 0.097 0.000 0.801 45 E CB -0.233 29.507 29.700 0.067 0.000 0.750 45 E HN 0.150 nan 8.360 nan 0.000 0.452 46 S N -0.537 115.203 115.700 0.066 0.000 2.365 46 S HA -0.205 4.266 4.470 0.000 0.000 0.221 46 S C 2.009 176.631 174.600 0.038 0.000 1.037 46 S CA 1.516 59.746 58.200 0.050 0.000 1.060 46 S CB -0.567 62.661 63.200 0.047 0.000 0.974 46 S HN 0.190 nan 8.310 nan 0.000 0.427 47 V N 1.961 121.890 119.914 0.026 0.000 2.252 47 V HA -0.250 3.870 4.120 0.000 0.000 0.249 47 V C 2.423 178.542 176.094 0.041 0.000 1.056 47 V CA 1.979 64.286 62.300 0.012 0.000 1.022 47 V CB -0.731 31.098 31.823 0.010 0.000 0.641 47 V HN 0.374 nan 8.190 nan 0.000 0.445 48 R N -0.118 120.417 120.500 0.057 0.000 2.127 48 R HA -0.171 4.169 4.340 0.000 0.000 0.238 48 R C 2.050 178.386 176.300 0.060 0.000 1.134 48 R CA 1.693 57.833 56.100 0.067 0.000 0.975 48 R CB -0.467 29.877 30.300 0.073 0.000 0.865 48 R HN 0.538 nan 8.270 nan 0.000 0.447 49 D N -0.067 120.369 120.400 0.060 0.000 2.117 49 D HA -0.117 4.523 4.640 0.000 0.000 0.197 49 D C 1.874 178.232 176.300 0.098 0.000 0.987 49 D CA 0.972 55.012 54.000 0.066 0.000 0.829 49 D CB -0.121 40.719 40.800 0.066 0.000 0.961 49 D HN -0.002 nan 8.370 nan 0.000 0.460 50 V N 0.339 120.315 119.914 0.103 0.000 2.358 50 V HA -0.169 3.951 4.120 0.000 0.000 0.246 50 V C 2.521 178.708 176.094 0.155 0.000 1.047 50 V CA 0.929 63.332 62.300 0.172 0.000 1.035 50 V CB -0.237 31.583 31.823 -0.005 0.000 0.658 50 V HN 0.070 nan 8.190 nan 0.000 0.452 51 V N -0.126 119.816 119.914 0.046 0.000 2.427 51 V HA -0.214 3.907 4.120 0.000 0.000 0.248 51 V C 2.481 178.569 176.094 -0.009 0.000 1.051 51 V CA 2.004 64.299 62.300 -0.009 0.000 1.048 51 V CB -0.532 31.310 31.823 0.033 0.000 0.666 51 V HN 0.580 nan 8.190 nan 0.000 0.456 52 E N 0.594 120.807 120.200 0.022 0.000 2.077 52 E HA -0.237 4.114 4.350 0.000 0.000 0.193 52 E C 2.290 178.875 176.600 -0.024 0.000 0.989 52 E CA 1.620 58.022 56.400 0.004 0.000 0.800 52 E CB -0.124 29.586 29.700 0.016 0.000 0.746 52 E HN 0.399 nan 8.360 nan 0.000 0.452 53 R N -1.729 118.765 120.500 -0.010 0.000 2.128 53 R HA 0.083 4.423 4.340 0.000 0.000 0.211 53 R C 1.340 177.487 176.300 -0.254 0.000 1.067 53 R CA 1.152 57.170 56.100 -0.137 0.000 1.010 53 R CB -0.215 29.997 30.300 -0.146 0.000 0.922 53 R HN 0.230 nan 8.270 nan 0.000 0.457 54 W N -0.292 120.944 121.300 -0.107 0.000 3.114 54 W HA 0.484 5.144 4.660 0.000 0.000 0.279 54 W C 0.405 176.782 176.519 -0.236 0.000 1.277 54 W CA 0.794 58.068 57.345 -0.118 0.000 1.630 54 W CB 0.530 29.924 29.460 -0.111 0.000 1.087 54 W HN 0.255 nan 8.180 nan 0.000 0.637 55 G N -0.092 108.616 108.800 -0.155 0.000 2.555 55 G HA2 0.412 4.373 3.960 0.000 0.000 0.686 55 G HA3 0.412 4.373 3.960 0.000 0.000 0.686 55 G C 0.079 174.517 174.900 -0.769 0.000 1.275 55 G CA -0.714 44.183 45.100 -0.338 0.000 0.871 55 G HN 1.020 nan 8.290 nan 0.000 0.603 56 G N -0.167 108.382 108.800 -0.418 0.000 2.660 56 G HA2 0.410 4.370 3.960 0.000 0.000 0.215 56 G HA3 0.410 4.370 3.960 0.000 0.000 0.215 56 G C -0.068 174.798 174.900 -0.057 0.000 1.345 56 G CA 0.766 45.731 45.100 -0.224 0.000 0.877 56 G HN 2.478 nan 8.290 nan 0.000 0.549 57 D N -1.745 118.689 120.400 0.057 0.000 2.837 57 D HA 0.347 4.988 4.640 0.000 0.000 0.340 57 D C 0.115 176.499 176.300 0.140 0.000 1.451 57 D CA -0.487 53.575 54.000 0.102 0.000 0.798 57 D CB -0.410 40.461 40.800 0.118 0.000 1.169 57 D HN 0.540 nan 8.370 nan 0.000 0.449 58 F N 2.739 122.664 119.950 -0.042 0.000 2.608 58 F HA 0.274 4.801 4.527 0.001 0.000 0.380 58 F C -0.198 175.550 175.800 -0.087 0.000 1.083 58 F CA -0.538 57.386 58.000 -0.126 0.000 1.266 58 F CB 0.243 39.154 39.000 -0.148 0.000 1.076 58 F HN 0.019 nan 8.300 nan 0.000 0.574 59 F N 6.179 125.781 119.950 -0.579 0.000 2.497 59 F HA 0.735 5.262 4.527 0.000 0.000 0.331 59 F C -1.173 174.251 175.800 -0.628 0.000 1.060 59 F CA -1.479 56.266 58.000 -0.425 0.000 0.989 59 F CB 0.991 39.820 39.000 -0.285 0.000 1.245 59 F HN 0.398 nan 8.300 nan 0.000 0.486 60 I N 2.357 122.866 120.570 -0.101 0.000 2.533 60 I HA 0.477 4.647 4.170 0.000 0.000 0.290 60 I C -1.588 174.425 176.117 -0.174 0.000 1.056 60 I CA -0.660 60.475 61.300 -0.274 0.000 1.057 60 I CB 1.776 39.439 38.000 -0.562 0.000 1.240 60 I HN 0.971 nan 8.210 nan 0.000 0.423 61 K N 5.965 126.334 120.400 -0.051 0.000 2.551 61 K HA 0.823 5.143 4.320 0.000 0.000 0.269 61 K C -1.884 174.976 176.600 0.433 0.000 0.949 61 K CA -0.905 55.510 56.287 0.213 0.000 0.849 61 K CB 1.827 34.408 32.500 0.134 0.000 1.411 61 K HN 0.497 nan 8.250 nan 0.000 0.432 62 A N 1.531 124.657 122.820 0.511 0.000 2.310 62 A HA 0.684 5.004 4.320 0.000 0.000 0.299 62 A C -0.020 177.757 177.584 0.322 0.000 1.147 62 A CA -0.384 51.925 52.037 0.453 0.000 0.818 62 A CB 0.678 19.869 19.000 0.319 0.000 1.096 62 A HN 0.841 nan 8.150 nan 0.000 0.495 63 V N -0.685 119.408 119.914 0.300 0.000 3.156 63 V HA 0.850 4.970 4.120 0.000 0.000 0.310 63 V C -0.034 176.151 176.094 0.151 0.000 1.234 63 V CA -0.423 61.990 62.300 0.187 0.000 1.065 63 V CB 1.444 33.345 31.823 0.130 0.000 1.088 63 V HN 1.164 nan 8.190 nan 0.000 0.451 64 S N 1.679 117.419 115.700 0.066 0.000 2.452 64 S HA 0.250 4.720 4.470 0.000 0.000 0.284 64 S C 0.737 175.334 174.600 -0.005 0.000 1.171 64 S CA -0.335 57.872 58.200 0.012 0.000 1.064 64 S CB 0.494 63.651 63.200 -0.072 0.000 0.967 64 S HN 1.256 nan 8.310 nan 0.000 0.484 65 W N 3.893 125.192 121.300 -0.002 0.000 2.402 65 W HA -0.072 4.588 4.660 0.001 0.000 0.286 65 W C 0.692 177.180 176.519 -0.052 0.000 1.221 65 W CA 0.705 58.031 57.345 -0.031 0.000 1.257 65 W CB -0.704 28.743 29.460 -0.021 0.000 1.120 65 W HN 0.581 nan 8.180 nan 0.000 0.551 66 K N 1.174 121.079 120.400 -0.825 0.000 2.001 66 K HA -0.173 4.147 4.320 0.000 0.000 0.208 66 K C 2.290 178.710 176.600 -0.300 0.000 1.048 66 K CA 2.030 57.858 56.287 -0.765 0.000 0.932 66 K CB -0.475 31.466 32.500 -0.932 0.000 0.715 66 K HN -0.042 nan 8.250 nan 0.000 0.437 67 K N 0.889 121.142 120.400 -0.246 0.000 2.032 67 K HA -0.193 4.128 4.320 0.000 0.000 0.209 67 K C 2.149 178.694 176.600 -0.091 0.000 1.048 67 K CA 1.384 57.587 56.287 -0.141 0.000 0.927 67 K CB -0.172 32.257 32.500 -0.120 0.000 0.712 67 K HN 0.038 nan 8.250 nan 0.000 0.441 68 L N 1.524 122.696 121.223 -0.085 0.000 2.046 68 L HA -0.143 4.197 4.340 0.000 0.000 0.208 68 L C 2.028 178.896 176.870 -0.003 0.000 1.077 68 L CA 1.394 56.183 54.840 -0.085 0.000 0.747 68 L CB -0.363 41.582 42.059 -0.189 0.000 0.896 68 L HN 0.219 nan 8.230 nan 0.000 0.432 69 L N -0.677 120.557 121.223 0.018 0.000 1.943 69 L HA -0.250 4.091 4.340 0.000 0.000 0.215 69 L C 2.812 179.719 176.870 0.061 0.000 1.074 69 L CA 1.689 56.563 54.840 0.057 0.000 0.759 69 L CB -0.550 41.567 42.059 0.097 0.000 0.888 69 L HN 0.204 nan 8.230 nan 0.000 0.433 70 R N 0.034 120.539 120.500 0.008 0.000 2.153 70 R HA -0.233 4.107 4.340 0.000 0.000 0.252 70 R C 1.254 177.561 176.300 0.013 0.000 1.158 70 R CA 2.022 58.121 56.100 -0.003 0.000 0.975 70 R CB -0.304 29.968 30.300 -0.047 0.000 0.871 70 R HN 0.584 nan 8.270 nan 0.000 0.450 71 E N -0.753 119.454 120.200 0.011 0.000 2.736 71 E HA 0.045 4.395 4.350 0.000 0.000 0.208 71 E C -0.681 175.930 176.600 0.018 0.000 0.996 71 E CA -0.474 55.925 56.400 -0.001 0.000 1.104 71 E CB -0.040 29.638 29.700 -0.037 0.000 1.111 71 E HN 0.055 nan 8.360 nan 0.000 0.455 72 F N 3.659 123.574 119.950 -0.058 0.000 2.438 72 F HA 0.124 4.652 4.527 0.000 0.000 0.356 72 F C 0.172 175.965 175.800 -0.011 0.000 1.099 72 F CA -1.091 56.879 58.000 -0.049 0.000 1.185 72 F CB 0.856 39.835 39.000 -0.035 0.000 1.115 72 F HN 0.029 nan 8.300 nan 0.000 0.526 73 D N 4.437 124.432 120.400 -0.674 0.000 2.741 73 D HA 0.467 5.108 4.640 0.000 0.000 0.233 73 D C 0.298 176.373 176.300 -0.374 0.000 1.160 73 D CA -0.044 53.716 54.000 -0.401 0.000 1.003 73 D CB 0.170 40.773 40.800 -0.329 0.000 1.064 73 D HN 0.739 nan 8.370 nan 0.000 0.503 74 G N -0.212 108.576 108.800 -0.020 0.000 2.317 74 G HA2 0.283 4.243 3.960 0.000 0.000 0.293 74 G HA3 0.283 4.243 3.960 0.000 0.000 0.293 74 G C -1.840 173.303 174.900 0.405 0.000 1.287 74 G CA -1.144 44.105 45.100 0.247 0.000 0.850 74 G HN 0.295 nan 8.290 nan 0.000 0.515 75 L N 0.711 122.139 121.223 0.342 0.000 2.313 75 L HA 0.557 4.897 4.340 0.000 0.000 0.282 75 L C 0.278 177.253 176.870 0.176 0.000 1.092 75 L CA -0.177 54.797 54.840 0.223 0.000 0.831 75 L CB 0.275 42.438 42.059 0.174 0.000 1.159 75 L HN 0.409 nan 8.230 nan 0.000 0.442 76 K N 4.614 125.079 120.400 0.108 0.000 2.262 76 K HA 0.469 4.789 4.320 0.000 0.000 0.282 76 K C -1.135 175.461 176.600 -0.007 0.000 1.066 76 K CA -0.470 55.815 56.287 -0.004 0.000 0.901 76 K CB 1.295 33.798 32.500 0.005 0.000 1.089 76 K HN 0.378 nan 8.250 nan 0.000 0.476 77 V N 3.796 123.678 119.914 -0.054 0.000 2.409 77 V HA 0.135 4.255 4.120 0.000 0.000 0.291 77 V C -0.395 175.616 176.094 -0.138 0.000 1.020 77 V CA -0.810 61.443 62.300 -0.078 0.000 0.848 77 V CB 1.094 32.868 31.823 -0.082 0.000 0.990 77 V HN 0.776 nan 8.190 nan 0.000 0.430 78 H N 6.094 125.024 119.070 -0.234 0.000 2.541 78 H HA 0.488 5.044 4.556 0.000 0.000 0.316 78 H C -1.009 174.143 175.328 -0.293 0.000 1.043 78 H CA -0.958 54.919 56.048 -0.286 0.000 1.232 78 H CB 1.249 30.824 29.762 -0.313 0.000 1.406 78 H HN 0.533 nan 8.280 nan 0.000 0.469 79 L N 5.657 126.593 121.223 -0.478 0.000 2.325 79 L HA 0.174 4.515 4.340 0.000 0.000 0.284 79 L C 0.432 176.956 176.870 -0.576 0.000 1.089 79 L CA 0.080 54.632 54.840 -0.480 0.000 0.836 79 L CB 1.031 42.864 42.059 -0.376 0.000 1.184 79 L HN 0.595 nan 8.230 nan 0.000 0.444 80 T N 2.829 117.091 114.554 -0.486 0.000 2.932 80 T HA 0.218 4.568 4.350 0.000 0.000 0.318 80 T C 0.501 175.110 174.700 -0.152 0.000 1.265 80 T CA -0.721 61.181 62.100 -0.330 0.000 1.036 80 T CB 1.563 70.207 68.868 -0.375 0.000 1.209 80 T HN 0.659 nan 8.240 nan 0.000 0.484 81 M N 2.967 122.478 119.600 -0.148 0.000 2.460 81 M HA 0.047 4.527 4.480 0.000 0.000 0.263 81 M C 0.011 176.168 176.300 -0.238 0.000 1.071 81 M CA 1.518 56.682 55.300 -0.226 0.000 1.096 81 M CB -0.200 32.201 32.600 -0.331 0.000 1.408 81 M HN 0.795 nan 8.290 nan 0.000 0.463 82 Y N 0.708 121.020 120.300 0.019 0.000 2.471 82 Y HA 0.355 4.905 4.550 0.000 0.000 0.286 82 Y C 1.528 177.467 175.900 0.065 0.000 1.188 82 Y CA 0.015 58.151 58.100 0.060 0.000 1.286 82 Y CB -0.579 37.948 38.460 0.112 0.000 1.072 82 Y HN 0.255 nan 8.280 nan 0.000 0.517 83 G N -0.162 108.712 108.800 0.122 0.000 2.557 83 G HA2 0.439 4.399 3.960 0.000 0.000 0.302 83 G HA3 0.439 4.399 3.960 0.000 0.000 0.302 83 G C -0.402 174.531 174.900 0.054 0.000 1.311 83 G CA -0.723 44.425 45.100 0.080 0.000 1.030 83 G HN -0.073 nan 8.290 nan 0.000 0.509 84 I N 1.164 121.763 120.570 0.048 0.000 2.529 84 I HA 0.173 4.343 4.170 0.000 0.000 0.284 84 I C -2.052 174.088 176.117 0.038 0.000 1.082 84 I CA -2.059 59.268 61.300 0.045 0.000 1.406 84 I CB 0.964 38.994 38.000 0.049 0.000 1.405 84 I HN 0.110 nan 8.210 nan 0.000 0.548 85 P HA -0.020 nan 4.420 nan 0.000 0.262 85 P C 0.894 178.224 177.300 0.049 0.000 1.199 85 P CA -0.172 62.950 63.100 0.036 0.000 0.763 85 P CB 0.509 32.226 31.700 0.028 0.000 0.790 86 L N 8.021 129.285 121.223 0.068 0.000 2.064 86 L HA -0.174 4.167 4.340 0.000 0.000 0.216 86 L C -0.961 175.946 176.870 0.062 0.000 1.077 86 L CA 2.703 57.601 54.840 0.096 0.000 0.766 86 L CB -2.156 39.989 42.059 0.144 0.000 0.890 86 L HN 0.364 nan 8.230 nan 0.000 0.435 87 P HA -0.216 nan 4.420 nan 0.000 0.216 87 P C 1.399 178.715 177.300 0.027 0.000 1.150 87 P CA 1.690 64.805 63.100 0.026 0.000 0.843 87 P CB -0.105 31.607 31.700 0.019 0.000 0.787 88 Q N -1.177 118.642 119.800 0.033 0.000 2.369 88 Q HA -0.044 4.296 4.340 0.000 0.000 0.206 88 Q C 1.186 177.209 176.000 0.038 0.000 0.963 88 Q CA 0.830 56.652 55.803 0.032 0.000 0.894 88 Q CB 0.028 28.786 28.738 0.032 0.000 0.965 88 Q HN 0.178 nan 8.270 nan 0.000 0.475 89 K N -0.293 120.136 120.400 0.049 0.000 2.402 89 K HA 0.097 4.418 4.320 0.000 0.000 0.204 89 K C 1.218 177.853 176.600 0.058 0.000 1.056 89 K CA -0.027 56.295 56.287 0.058 0.000 1.069 89 K CB 0.694 33.239 32.500 0.076 0.000 0.888 89 K HN 0.096 nan 8.250 nan 0.000 0.546 90 L N 1.711 122.958 121.223 0.040 0.000 2.109 90 L HA -0.045 4.295 4.340 0.000 0.000 0.207 90 L C 1.801 178.674 176.870 0.006 0.000 1.086 90 L CA 1.924 56.773 54.840 0.015 0.000 0.760 90 L CB 0.012 42.067 42.059 -0.007 0.000 0.910 90 L HN -0.020 nan 8.230 nan 0.000 0.437 91 E N -0.150 120.058 120.200 0.013 0.000 2.106 91 E HA -0.232 4.118 4.350 0.000 0.000 0.192 91 E C 2.028 178.642 176.600 0.024 0.000 0.984 91 E CA 1.096 57.504 56.400 0.013 0.000 0.806 91 E CB -0.199 29.509 29.700 0.013 0.000 0.750 91 E HN 0.650 nan 8.360 nan 0.000 0.458 92 E N 0.629 120.850 120.200 0.035 0.000 2.051 92 E HA -0.169 4.182 4.350 0.000 0.000 0.192 92 E C 2.233 178.867 176.600 0.058 0.000 0.991 92 E CA 0.799 57.227 56.400 0.047 0.000 0.799 92 E CB -0.075 29.656 29.700 0.053 0.000 0.748 92 E HN 0.187 nan 8.360 nan 0.000 0.449 93 I N 0.884 121.494 120.570 0.066 0.000 2.127 93 I HA -0.302 3.868 4.170 0.000 0.000 0.241 93 I C 2.460 178.609 176.117 0.053 0.000 1.075 93 I CA 1.429 62.780 61.300 0.085 0.000 1.334 93 I CB -0.173 37.891 38.000 0.108 0.000 1.040 93 I HN 0.008 nan 8.210 nan 0.000 0.405 94 K N 0.229 120.638 120.400 0.016 0.000 2.209 94 K HA -0.136 4.184 4.320 0.000 0.000 0.204 94 K C 2.172 178.786 176.600 0.022 0.000 1.048 94 K CA 1.021 57.310 56.287 0.002 0.000 0.940 94 K CB -0.126 32.364 32.500 -0.017 0.000 0.729 94 K HN 0.258 nan 8.250 nan 0.000 0.451 95 R N 0.563 121.082 120.500 0.032 0.000 2.189 95 R HA 0.076 4.417 4.340 0.000 0.000 0.218 95 R C 0.779 177.109 176.300 0.049 0.000 1.074 95 R CA 0.229 56.350 56.100 0.036 0.000 0.991 95 R CB -0.042 30.279 30.300 0.034 0.000 0.883 95 R HN 0.103 nan 8.270 nan 0.000 0.457 96 A N 0.991 123.851 122.820 0.066 0.000 2.429 96 A HA -0.036 4.285 4.320 0.000 0.000 0.242 96 A C 0.371 178.007 177.584 0.086 0.000 1.088 96 A CA 0.075 52.164 52.037 0.086 0.000 0.784 96 A CB 0.320 19.391 19.000 0.119 0.000 1.038 96 A HN 0.125 nan 8.150 nan 0.000 0.501 97 D N -0.472 119.986 120.400 0.097 0.000 2.379 97 D HA 0.112 4.752 4.640 0.000 0.000 0.218 97 D C 0.013 176.395 176.300 0.137 0.000 1.006 97 D CA 0.933 54.989 54.000 0.094 0.000 0.893 97 D CB 0.366 41.209 40.800 0.071 0.000 1.019 97 D HN 0.454 nan 8.370 nan 0.000 0.503 98 K N 0.834 121.351 120.400 0.194 0.000 2.378 98 K HA 0.543 4.863 4.320 0.000 0.000 0.252 98 K C -1.175 175.685 176.600 0.434 0.000 0.931 98 K CA -0.601 55.887 56.287 0.335 0.000 0.794 98 K CB 3.504 36.211 32.500 0.344 0.000 1.181 98 K HN -0.267 nan 8.250 nan 0.000 0.425 99 V N 3.595 123.768 119.914 0.432 0.000 2.531 99 V HA 0.332 4.452 4.120 0.000 0.000 0.301 99 V C -1.126 175.076 176.094 0.180 0.000 1.034 99 V CA -0.945 61.540 62.300 0.308 0.000 0.865 99 V CB 1.796 33.760 31.823 0.235 0.000 0.995 99 V HN 0.552 nan 8.190 nan 0.000 0.424 100 L N 6.458 127.571 121.223 -0.184 0.000 2.276 100 L HA 0.661 5.002 4.340 0.000 0.000 0.286 100 L C -0.348 176.398 176.870 -0.207 0.000 1.024 100 L CA -0.056 54.523 54.840 -0.435 0.000 0.826 100 L CB 1.563 42.875 42.059 -1.245 0.000 1.211 100 L HN 0.550 nan 8.230 nan 0.000 0.422 101 V N 6.745 126.587 119.914 -0.120 0.000 2.439 101 V HA 0.589 4.709 4.120 0.000 0.000 0.282 101 V C -0.709 175.277 176.094 -0.181 0.000 1.039 101 V CA -0.333 61.845 62.300 -0.203 0.000 0.913 101 V CB 1.785 33.402 31.823 -0.344 0.000 0.983 101 V HN 0.493 nan 8.190 nan 0.000 0.460 102 V N 7.569 127.375 119.914 -0.180 0.000 2.370 102 V HA 0.490 4.611 4.120 0.000 0.000 0.283 102 V C 0.044 176.069 176.094 -0.115 0.000 1.023 102 V CA -0.250 61.968 62.300 -0.137 0.000 0.857 102 V CB 1.438 33.176 31.823 -0.142 0.000 0.985 102 V HN 0.959 nan 8.190 nan 0.000 0.443 103 V N 2.510 122.335 119.914 -0.149 0.000 2.513 103 V HA 1.033 5.153 4.120 0.000 0.000 0.299 103 V C 0.390 176.393 176.094 -0.151 0.000 1.035 103 V CA -0.122 62.090 62.300 -0.147 0.000 0.889 103 V CB 1.230 32.959 31.823 -0.155 0.000 0.988 103 V HN 0.822 nan 8.190 nan 0.000 0.440 110 P HA -0.262 nan 4.420 nan 0.000 0.218 110 P C 1.127 178.524 177.300 0.163 0.000 1.152 110 P CA 1.530 64.697 63.100 0.111 0.000 0.857 110 P CB 0.245 31.954 31.700 0.015 0.000 0.787 111 E N 0.156 120.443 120.200 0.144 0.000 2.267 111 E HA -0.106 4.245 4.350 0.000 0.000 0.197 111 E C 1.917 178.604 176.600 0.144 0.000 0.998 111 E CA 0.886 57.376 56.400 0.150 0.000 0.830 111 E CB -1.483 28.316 29.700 0.164 0.000 0.751 111 E HN 0.105 nan 8.360 nan 0.000 0.491 112 V N 0.970 120.931 119.914 0.078 0.000 2.282 112 V HA -0.306 3.814 4.120 0.000 0.000 0.249 112 V C 2.114 178.093 176.094 -0.192 0.000 1.057 112 V CA 2.232 64.433 62.300 -0.164 0.000 1.032 112 V CB -0.901 30.600 31.823 -0.536 0.000 0.645 112 V HN 0.228 nan 8.190 nan 0.000 0.447 113 Y N 0.090 120.320 120.300 -0.117 0.000 2.256 113 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 113 Y C 2.620 178.531 175.900 0.018 0.000 1.155 113 Y CA 1.453 59.556 58.100 0.005 0.000 1.203 113 Y CB -0.031 38.447 38.460 0.029 0.000 0.980 113 Y HN 0.298 nan 8.280 nan 0.000 0.530 114 E N -0.492 119.802 120.200 0.157 0.000 2.250 114 E HA 0.004 4.354 4.350 0.000 0.000 0.192 114 E C 2.089 178.732 176.600 0.071 0.000 0.986 114 E CA 0.529 56.990 56.400 0.102 0.000 0.849 114 E CB -0.170 29.579 29.700 0.082 0.000 0.797 114 E HN 0.485 nan 8.360 nan 0.000 0.482 115 L N 0.185 121.445 121.223 0.061 0.000 2.270 115 L HA 0.035 4.376 4.340 0.000 0.000 0.210 115 L C 1.018 177.910 176.870 0.036 0.000 1.104 115 L CA 0.090 54.961 54.840 0.052 0.000 0.804 115 L CB 0.150 42.258 42.059 0.082 0.000 0.937 115 L HN -0.018 nan 8.230 nan 0.000 0.450 116 C N 0.486 119.791 119.300 0.008 0.000 2.539 116 C HA 0.042 4.503 4.460 0.000 0.000 0.392 116 C C 1.727 176.742 174.990 0.041 0.000 1.269 116 C CA -0.917 58.105 59.018 0.008 0.000 2.250 116 C CB 0.882 28.605 27.740 -0.028 0.000 2.584 116 C HN 0.403 nan 8.230 nan 0.000 0.589 117 D N 0.635 121.065 120.400 0.049 0.000 2.183 117 D HA 0.050 4.690 4.640 0.000 0.000 0.203 117 D C 0.145 176.481 176.300 0.061 0.000 0.969 117 D CA 1.386 55.422 54.000 0.061 0.000 0.842 117 D CB 0.218 41.062 40.800 0.073 0.000 0.957 117 D HN 0.457 nan 8.370 nan 0.000 0.484 118 L N 0.478 121.733 121.223 0.054 0.000 2.409 118 L HA 0.352 4.692 4.340 0.000 0.000 0.262 118 L C -0.606 176.285 176.870 0.034 0.000 0.992 118 L CA -0.820 54.051 54.840 0.052 0.000 0.817 118 L CB 2.482 44.575 42.059 0.058 0.000 1.350 118 L HN -0.281 nan 8.230 nan 0.000 0.411 119 N N 3.600 122.321 118.700 0.036 0.000 2.407 119 N HA 0.556 5.296 4.740 0.000 0.000 0.277 119 N C -1.281 174.208 175.510 -0.036 0.000 0.995 119 N CA -0.454 52.584 53.050 -0.019 0.000 0.903 119 N CB 2.604 41.132 38.487 0.068 0.000 1.218 119 N HN 0.313 nan 8.380 nan 0.000 0.487 120 I N 1.487 121.986 120.570 -0.118 0.000 2.498 120 I HA 0.224 4.394 4.170 0.000 0.000 0.290 120 I C 0.441 176.499 176.117 -0.098 0.000 1.032 120 I CA -0.712 60.548 61.300 -0.067 0.000 1.073 120 I CB 1.666 39.644 38.000 -0.037 0.000 1.251 120 I HN 0.374 nan 8.210 nan 0.000 0.426 121 S N 6.449 122.130 115.700 -0.032 0.000 2.475 121 S HA 0.606 5.077 4.470 0.000 0.000 0.298 121 S C -0.346 174.267 174.600 0.021 0.000 1.119 121 S CA -0.722 57.462 58.200 -0.028 0.000 1.085 121 S CB 1.760 64.950 63.200 -0.017 0.000 1.028 121 S HN 0.360 nan 8.310 nan 0.000 0.489 122 I N 3.131 123.732 120.570 0.051 0.000 2.234 122 I HA 0.426 4.597 4.170 0.000 0.000 0.287 122 I C 1.205 177.387 176.117 0.108 0.000 1.131 122 I CA 0.514 61.872 61.300 0.097 0.000 1.335 122 I CB -1.133 36.950 38.000 0.139 0.000 1.511 122 I HN 1.172 nan 8.210 nan 0.000 0.588 123 G N 3.853 112.681 108.800 0.048 0.000 2.758 123 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 123 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 123 G C 0.229 175.145 174.900 0.027 0.000 1.389 123 G CA -0.175 44.941 45.100 0.026 0.000 0.845 123 G HN 0.581 nan 8.290 nan 0.000 0.572 124 T N -1.637 112.915 114.554 -0.004 0.000 3.269 124 T HA 0.516 4.866 4.350 0.000 0.000 0.269 124 T C 0.294 174.964 174.700 -0.051 0.000 0.993 124 T CA 0.002 62.075 62.100 -0.045 0.000 0.909 124 T CB 0.535 69.372 68.868 -0.053 0.000 1.115 124 T HN 0.625 nan 8.240 nan 0.000 0.543 125 Q N 2.494 122.297 119.800 0.005 0.000 2.306 125 Q HA 0.441 4.782 4.340 0.000 0.000 0.265 125 Q C -2.812 173.223 176.000 0.058 0.000 1.022 125 Q CA -2.520 53.293 55.803 0.016 0.000 0.853 125 Q CB 1.984 30.738 28.738 0.028 0.000 1.327 125 Q HN 0.191 nan 8.270 nan 0.000 0.449 126 P HA 0.083 nan 4.420 nan 0.000 0.276 126 P C -0.772 176.559 177.300 0.052 0.000 1.253 126 P CA 0.440 63.519 63.100 -0.035 0.000 0.766 126 P CB 0.543 32.216 31.700 -0.046 0.000 0.845 127 H N 0.657 119.695 119.070 -0.053 0.000 5.260 127 H HA 0.622 5.178 4.556 0.000 0.000 0.088 127 H C -0.472 174.832 175.328 -0.040 0.000 1.309 127 H CA -0.501 55.522 56.048 -0.041 0.000 0.380 127 H CB 0.169 29.908 29.762 -0.038 0.000 1.656 127 H HN 0.363 nan 8.280 nan 0.000 0.116 128 S N -0.165 115.443 115.700 -0.153 0.000 2.540 128 S HA 0.138 4.608 4.470 0.000 0.000 0.275 128 S C 0.299 174.815 174.600 -0.141 0.000 1.123 128 S CA -0.421 57.739 58.200 -0.067 0.000 0.907 128 S CB 1.645 64.886 63.200 0.070 0.000 1.081 128 S HN 0.694 nan 8.310 nan 0.000 0.476 129 E N 3.135 123.262 120.200 -0.122 0.000 2.274 129 E HA -0.052 4.298 4.350 0.000 0.000 0.194 129 E C 1.429 177.985 176.600 -0.073 0.000 0.996 129 E CA 0.992 57.322 56.400 -0.117 0.000 0.840 129 E CB -0.340 29.297 29.700 -0.106 0.000 0.772 129 E HN 0.407 nan 8.360 nan 0.000 0.491 130 V N 1.976 121.869 119.914 -0.034 0.000 2.379 130 V HA -0.153 3.967 4.120 0.000 0.000 0.245 130 V C 2.700 178.763 176.094 -0.052 0.000 1.044 130 V CA 1.711 63.991 62.300 -0.033 0.000 1.036 130 V CB -0.752 31.087 31.823 0.027 0.000 0.664 130 V HN 0.404 nan 8.190 nan 0.000 0.453 131 A N 0.234 123.069 122.820 0.025 0.000 1.877 131 A HA -0.125 4.196 4.320 0.000 0.000 0.216 131 A C 2.439 180.068 177.584 0.074 0.000 1.186 131 A CA 2.166 54.240 52.037 0.061 0.000 0.620 131 A CB -0.856 18.254 19.000 0.183 0.000 0.822 131 A HN 0.553 nan 8.150 nan 0.000 0.443 132 A N -0.509 122.397 122.820 0.144 0.000 1.865 132 A HA -0.083 4.237 4.320 0.000 0.000 0.217 132 A C 2.132 179.724 177.584 0.013 0.000 1.191 132 A CA 1.842 53.940 52.037 0.103 0.000 0.623 132 A CB -0.743 18.248 19.000 -0.016 0.000 0.826 132 A HN 0.620 nan 8.150 nan 0.000 0.444 133 L N -0.160 121.025 121.223 -0.062 0.000 2.013 133 L HA -0.160 4.180 4.340 0.000 0.000 0.212 133 L C 2.779 179.545 176.870 -0.174 0.000 1.073 133 L CA 2.308 57.092 54.840 -0.092 0.000 0.753 133 L CB -1.044 40.931 42.059 -0.139 0.000 0.890 133 L HN 0.401 nan 8.230 nan 0.000 0.432 134 A N -1.309 121.315 122.820 -0.327 0.000 1.865 134 A HA -0.200 4.120 4.320 0.000 0.000 0.217 134 A C 2.281 179.704 177.584 -0.269 0.000 1.191 134 A CA 2.425 54.068 52.037 -0.657 0.000 0.623 134 A CB -1.200 17.494 19.000 -0.510 0.000 0.826 134 A HN 0.307 nan 8.150 nan 0.000 0.444 135 V N -1.326 118.549 119.914 -0.065 0.000 2.358 135 V HA -0.199 3.921 4.120 0.000 0.000 0.246 135 V C 2.238 178.371 176.094 0.065 0.000 1.047 135 V CA 1.944 64.262 62.300 0.030 0.000 1.035 135 V CB -0.986 30.858 31.823 0.035 0.000 0.658 135 V HN 0.588 nan 8.190 nan 0.000 0.452 136 F N 0.782 120.700 119.950 -0.053 0.000 2.025 136 F HA -0.245 4.282 4.527 0.000 0.000 0.297 136 F C 2.099 177.890 175.800 -0.015 0.000 1.132 136 F CA 1.969 59.948 58.000 -0.036 0.000 1.191 136 F CB -0.415 38.553 39.000 -0.054 0.000 0.963 136 F HN 0.015 nan 8.300 nan 0.000 0.481 137 L N -0.116 121.127 121.223 0.033 0.000 2.131 137 L HA -0.211 4.129 4.340 0.000 0.000 0.210 137 L C 2.136 179.029 176.870 0.038 0.000 1.092 137 L CA 1.665 56.504 54.840 -0.002 0.000 0.759 137 L CB -0.850 41.269 42.059 0.100 0.000 0.903 137 L HN 0.239 nan 8.230 nan 0.000 0.435 138 D N -0.072 120.398 120.400 0.117 0.000 2.117 138 D HA -0.157 4.484 4.640 0.000 0.000 0.198 138 D C 2.342 178.660 176.300 0.029 0.000 0.982 138 D CA 1.155 55.242 54.000 0.144 0.000 0.828 138 D CB 0.203 41.134 40.800 0.218 0.000 0.967 138 D HN 0.021 nan 8.370 nan 0.000 0.464 139 R N 0.072 120.549 120.500 -0.038 0.000 2.075 139 R HA 0.033 4.374 4.340 0.000 0.000 0.226 139 R C 2.441 178.658 176.300 -0.139 0.000 1.114 139 R CA 0.503 56.559 56.100 -0.072 0.000 0.972 139 R CB -0.864 29.391 30.300 -0.075 0.000 0.869 139 R HN 0.214 nan 8.270 nan 0.000 0.437 140 V N 1.480 121.229 119.914 -0.274 0.000 2.270 140 V HA -0.156 3.964 4.120 0.000 0.000 0.245 140 V C 2.335 178.333 176.094 -0.160 0.000 1.043 140 V CA 1.593 63.708 62.300 -0.308 0.000 1.014 140 V CB -0.266 31.175 31.823 -0.636 0.000 0.645 140 V HN 0.189 nan 8.190 nan 0.000 0.447 141 L N -0.601 120.552 121.223 -0.117 0.000 2.357 141 L HA 0.337 4.677 4.340 0.000 0.000 0.211 141 L C 1.736 178.587 176.870 -0.032 0.000 1.075 141 L CA 0.836 55.642 54.840 -0.056 0.000 0.830 141 L CB -0.409 41.631 42.059 -0.031 0.000 0.996 141 L HN 0.545 nan 8.230 nan 0.000 0.467 142 G N 1.193 109.983 108.800 -0.017 0.000 2.283 142 G HA2 -0.331 3.629 3.960 0.000 0.000 0.280 142 G HA3 -0.331 3.629 3.960 0.000 0.000 0.280 142 G C 0.818 175.716 174.900 -0.004 0.000 1.029 142 G CA 0.859 45.964 45.100 0.008 0.000 0.840 142 G HN 0.375 nan 8.290 nan 0.000 0.505 143 K N -1.104 119.268 120.400 -0.048 0.000 2.367 143 K HA 0.330 4.650 4.320 0.000 0.000 0.195 143 K C 2.421 178.902 176.600 -0.199 0.000 1.060 143 K CA 0.490 56.722 56.287 -0.092 0.000 1.022 143 K CB 0.338 32.790 32.500 -0.081 0.000 0.894 143 K HN 0.281 nan 8.250 nan 0.000 0.540 144 V N 0.897 120.599 119.914 -0.354 0.000 2.380 144 V HA -0.260 3.860 4.120 0.000 0.000 0.251 144 V C 1.356 177.038 176.094 -0.687 0.000 1.063 144 V CA 1.950 63.810 62.300 -0.732 0.000 1.055 144 V CB -0.277 30.768 31.823 -1.297 0.000 0.657 144 V HN 0.201 nan 8.190 nan 0.000 0.455 145 F N -0.041 119.784 119.950 -0.209 0.000 2.664 145 F HA 0.158 4.685 4.527 0.000 0.000 0.296 145 F C 1.929 177.649 175.800 -0.132 0.000 1.125 145 F CA 1.129 59.035 58.000 -0.156 0.000 1.444 145 F CB -0.263 38.668 39.000 -0.115 0.000 1.114 145 F HN 0.253 nan 8.300 nan 0.000 0.576 146 D N -0.160 120.234 120.400 -0.010 0.000 2.367 146 D HA 0.120 4.760 4.640 0.000 0.000 0.207 146 D C 0.514 176.739 176.300 -0.126 0.000 1.034 146 D CA 0.195 54.167 54.000 -0.047 0.000 0.861 146 D CB 0.481 41.260 40.800 -0.036 0.000 0.943 146 D HN 0.095 nan 8.370 nan 0.000 0.515 147 I N 1.220 121.676 120.570 -0.191 0.000 2.496 147 I HA 0.114 4.284 4.170 0.000 0.000 0.285 147 I C -0.252 175.664 176.117 -0.335 0.000 1.080 147 I CA 0.190 61.310 61.300 -0.299 0.000 1.404 147 I CB 0.328 38.141 38.000 -0.311 0.000 1.403 147 I HN -0.039 nan 8.210 nan 0.000 0.539 148 S N 5.984 121.388 115.700 -0.494 0.000 2.547 148 S HA 0.568 5.038 4.470 0.000 0.000 0.270 148 S C -1.138 173.124 174.600 -0.564 0.000 1.150 148 S CA -0.855 57.114 58.200 -0.385 0.000 0.850 148 S CB 1.170 64.286 63.200 -0.139 0.000 1.118 148 S HN 0.311 nan 8.310 nan 0.000 0.461 149 F N 1.826 121.797 119.950 0.035 0.000 2.445 149 F HA 0.434 4.961 4.527 0.000 0.000 0.348 149 F C 0.979 176.796 175.800 0.027 0.000 1.125 149 F CA -0.907 57.115 58.000 0.036 0.000 0.983 149 F CB 1.570 40.602 39.000 0.054 0.000 1.198 149 F HN 0.625 nan 8.300 nan 0.000 0.436 150 D N 1.278 121.766 120.400 0.145 0.000 2.219 150 D HA -0.156 4.484 4.640 0.000 0.000 0.205 150 D C 1.381 177.736 176.300 0.091 0.000 0.970 150 D CA 1.362 55.416 54.000 0.089 0.000 0.851 150 D CB 0.058 40.890 40.800 0.054 0.000 0.943 150 D HN 0.646 nan 8.370 nan 0.000 0.488 151 D N 0.555 121.029 120.400 0.122 0.000 2.319 151 D HA 0.082 4.722 4.640 0.000 0.000 0.230 151 D C 0.337 176.671 176.300 0.057 0.000 1.094 151 D CA -0.149 53.900 54.000 0.081 0.000 0.856 151 D CB 0.116 40.968 40.800 0.086 0.000 0.915 151 D HN -0.103 nan 8.370 nan 0.000 0.517 152 A N 0.812 123.676 122.820 0.073 0.000 2.327 152 A HA 0.220 4.540 4.320 0.000 0.000 0.283 152 A C 1.113 178.668 177.584 -0.049 0.000 1.127 152 A CA -0.613 51.437 52.037 0.022 0.000 0.810 152 A CB 0.861 19.916 19.000 0.091 0.000 1.066 152 A HN 0.011 nan 8.150 nan 0.000 0.492 153 K N 0.642 120.974 120.400 -0.112 0.000 2.288 153 K HA 0.117 4.438 4.320 0.000 0.000 0.201 153 K C 0.128 176.594 176.600 -0.223 0.000 1.048 153 K CA 1.011 57.210 56.287 -0.148 0.000 0.956 153 K CB 0.003 32.409 32.500 -0.156 0.000 0.746 153 K HN 0.711 nan 8.250 nan 0.000 0.461 154 I N 0.450 120.821 120.570 -0.333 0.000 2.644 154 I HA 0.215 4.385 4.170 0.000 0.000 0.291 154 I C -1.975 173.916 176.117 -0.377 0.000 1.180 154 I CA -0.752 60.263 61.300 -0.474 0.000 1.040 154 I CB 1.612 39.120 38.000 -0.820 0.000 1.255 154 I HN -0.176 nan 8.210 nan 0.000 0.422 155 K N 5.935 126.228 120.400 -0.178 0.000 2.464 155 K HA 0.583 4.903 4.320 0.000 0.000 0.253 155 K C -1.526 175.118 176.600 0.073 0.000 0.933 155 K CA -0.777 55.529 56.287 0.032 0.000 0.801 155 K CB 2.938 35.464 32.500 0.044 0.000 1.271 155 K HN 0.306 nan 8.250 nan 0.000 0.430 156 V N 3.812 123.838 119.914 0.186 0.000 2.509 156 V HA 0.364 4.485 4.120 0.000 0.000 0.284 156 V C -0.106 176.040 176.094 0.086 0.000 1.047 156 V CA -0.550 61.839 62.300 0.148 0.000 0.952 156 V CB 1.082 33.018 31.823 0.188 0.000 0.988 156 V HN 0.595 nan 8.190 nan 0.000 0.469 157 I N 6.808 127.413 120.570 0.058 0.000 2.354 157 I HA 0.333 4.503 4.170 0.000 0.000 0.286 157 I C -2.223 173.916 176.117 0.036 0.000 1.007 157 I CA -1.967 59.356 61.300 0.039 0.000 1.167 157 I CB 1.773 39.788 38.000 0.025 0.000 1.320 157 I HN 0.439 nan 8.210 nan 0.000 0.458 158 P HA 0.023 nan 4.420 nan 0.000 0.263 158 P C -0.834 176.479 177.300 0.021 0.000 1.175 158 P CA 0.284 63.401 63.100 0.029 0.000 0.761 158 P CB 0.489 32.204 31.700 0.025 0.000 0.794 159 S N 1.112 116.823 115.700 0.020 0.000 2.627 159 S HA 0.311 4.781 4.470 0.000 0.000 0.283 159 S C 0.653 175.260 174.600 0.012 0.000 1.127 159 S CA -0.875 57.334 58.200 0.014 0.000 0.863 159 S CB 1.755 64.964 63.200 0.015 0.000 1.121 159 S HN 0.339 nan 8.310 nan 0.000 0.479 160 E N 0.945 121.149 120.200 0.008 0.000 2.107 160 E HA -0.009 4.341 4.350 0.000 0.000 0.191 160 E C 0.808 177.412 176.600 0.007 0.000 0.982 160 E CA 0.899 57.302 56.400 0.005 0.000 0.809 160 E CB 0.066 29.767 29.700 0.002 0.000 0.756 160 E HN 0.493 nan 8.360 nan 0.000 0.459 161 R N -0.670 119.835 120.500 0.009 0.000 2.539 161 R HA 0.246 4.586 4.340 0.000 0.000 0.342 161 R C 0.677 176.984 176.300 0.012 0.000 0.941 161 R CA 0.170 56.276 56.100 0.009 0.000 1.146 161 R CB 1.528 31.832 30.300 0.007 0.000 1.541 161 R HN -0.053 nan 8.270 nan 0.000 0.525 162 G N 0.854 109.663 108.800 0.014 0.000 2.932 162 G HA2 0.488 4.448 3.960 0.000 0.000 0.283 162 G HA3 0.488 4.448 3.960 0.000 0.000 0.283 162 G C -1.001 173.913 174.900 0.022 0.000 1.336 162 G CA -0.550 44.560 45.100 0.016 0.000 1.056 162 G HN -0.082 nan 8.290 nan 0.000 0.522 163 K N 1.070 121.485 120.400 0.025 0.000 2.527 163 K HA 0.362 4.682 4.320 0.000 0.000 0.240 163 K C -0.476 176.143 176.600 0.032 0.000 0.989 163 K CA -0.419 55.888 56.287 0.034 0.000 0.985 163 K CB 1.970 34.492 32.500 0.036 0.000 1.221 163 K HN 0.215 nan 8.250 nan 0.000 0.458 164 R N 1.777 122.298 120.500 0.034 0.000 2.460 164 R HA 0.534 4.874 4.340 0.000 0.000 0.303 164 R C -1.251 175.069 176.300 0.034 0.000 0.968 164 R CA -0.783 55.334 56.100 0.028 0.000 0.889 164 R CB 2.095 32.408 30.300 0.022 0.000 1.123 164 R HN 0.307 nan 8.270 nan 0.000 0.455 165 V N 4.082 124.007 119.914 0.019 0.000 2.777 165 V HA 0.361 4.481 4.120 0.000 0.000 0.306 165 V C -1.104 174.979 176.094 -0.018 0.000 1.112 165 V CA -0.660 61.644 62.300 0.007 0.000 0.917 165 V CB 2.279 34.102 31.823 0.001 0.000 1.018 165 V HN 0.445 nan 8.190 nan 0.000 0.426 166 V N 6.565 126.463 119.914 -0.026 0.000 2.509 166 V HA 0.778 4.898 4.120 0.000 0.000 0.284 166 V C 0.534 176.583 176.094 -0.075 0.000 1.047 166 V CA 0.547 62.825 62.300 -0.037 0.000 0.952 166 V CB 1.478 33.288 31.823 -0.022 0.000 0.988 166 V HN 1.169 nan 8.190 nan 0.000 0.469 167 S N 0.000 115.656 115.700 -0.073 0.000 2.498 167 S HA 0.000 4.470 4.470 0.000 0.000 0.327 167 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 167 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517