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 1xk4_1_D DATA FIRST_RESID 4 DATA SEQUENCE KMSQLERNIE TIINTFHQYS VKLGHPDTLN QGEFKELVRK DLQNFLKKEN DATA SEQUENCE KNEKVIEHIM EDLDTNADKQ LSFEEFIMLM ARLTWASHEK MH 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.007 0.000 0.988 4 K CA 0.000 56.290 56.287 0.006 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 M N 3.388 122.992 119.600 0.007 0.000 2.252 5 M HA 0.013 4.493 4.480 0.000 0.000 0.348 5 M C 0.612 176.920 176.300 0.013 0.000 1.334 5 M CA 0.308 55.613 55.300 0.009 0.000 1.071 5 M CB 0.749 33.354 32.600 0.009 0.000 1.763 5 M HN 0.226 nan 8.290 nan 0.000 0.452 6 S N 2.901 118.610 115.700 0.015 0.000 2.608 6 S HA 0.044 4.514 4.470 0.000 0.000 0.261 6 S C 0.745 175.359 174.600 0.022 0.000 1.314 6 S CA -0.517 57.694 58.200 0.018 0.000 0.992 6 S CB 1.162 64.373 63.200 0.018 0.000 0.935 6 S HN 0.880 nan 8.310 nan 0.000 0.564 7 Q N -0.477 119.338 119.800 0.024 0.000 2.045 7 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 7 Q C 1.951 177.972 176.000 0.035 0.000 0.991 7 Q CA 1.785 57.605 55.803 0.029 0.000 0.851 7 Q CB -0.378 28.378 28.738 0.030 0.000 0.911 7 Q HN 0.755 nan 8.270 nan 0.000 0.418 8 L N 1.202 122.446 121.223 0.035 0.000 2.042 8 L HA -0.199 4.141 4.340 0.000 0.000 0.210 8 L C 1.861 178.756 176.870 0.042 0.000 1.076 8 L CA 2.055 56.919 54.840 0.041 0.000 0.749 8 L CB -0.494 41.588 42.059 0.037 0.000 0.893 8 L HN 0.275 nan 8.230 nan 0.000 0.432 9 E N -0.934 119.286 120.200 0.033 0.000 2.110 9 E HA -0.228 4.122 4.350 0.000 0.000 0.193 9 E C 2.276 178.896 176.600 0.033 0.000 0.988 9 E CA 1.220 57.638 56.400 0.030 0.000 0.804 9 E CB -0.103 29.609 29.700 0.020 0.000 0.745 9 E HN 0.467 nan 8.360 nan 0.000 0.458 10 R N 0.564 121.084 120.500 0.033 0.000 2.092 10 R HA -0.065 4.275 4.340 0.000 0.000 0.231 10 R C 1.982 178.311 176.300 0.048 0.000 1.119 10 R CA 1.176 57.296 56.100 0.035 0.000 0.970 10 R CB -0.117 30.201 30.300 0.030 0.000 0.864 10 R HN 0.145 nan 8.270 nan 0.000 0.440 11 N N 0.732 119.465 118.700 0.055 0.000 2.188 11 N HA -0.104 4.636 4.740 0.000 0.000 0.184 11 N C 1.828 177.394 175.510 0.092 0.000 1.018 11 N CA 1.145 54.237 53.050 0.070 0.000 0.858 11 N CB -0.087 38.441 38.487 0.069 0.000 0.989 11 N HN 0.224 nan 8.380 nan 0.000 0.426 12 I N 0.961 121.583 120.570 0.088 0.000 2.252 12 I HA -0.214 3.956 4.170 0.000 0.000 0.245 12 I C 2.394 178.574 176.117 0.105 0.000 1.102 12 I CA 0.991 62.358 61.300 0.112 0.000 1.385 12 I CB -0.121 37.933 38.000 0.089 0.000 1.064 12 I HN 0.036 nan 8.210 nan 0.000 0.414 13 E N 0.990 121.229 120.200 0.065 0.000 2.118 13 E HA -0.197 4.153 4.350 0.000 0.000 0.195 13 E C 2.031 178.678 176.600 0.079 0.000 0.992 13 E CA 1.956 58.385 56.400 0.047 0.000 0.804 13 E CB -0.336 29.379 29.700 0.024 0.000 0.741 13 E HN 0.300 nan 8.360 nan 0.000 0.458 14 T N 0.674 115.282 114.554 0.091 0.000 2.720 14 T HA -0.114 4.236 4.350 0.000 0.000 0.268 14 T C 1.887 176.691 174.700 0.173 0.000 1.037 14 T CA 1.528 63.694 62.100 0.109 0.000 1.144 14 T CB -0.275 68.648 68.868 0.090 0.000 0.864 14 T HN 0.177 nan 8.240 nan 0.000 0.444 15 I N 0.495 121.194 120.570 0.216 0.000 2.142 15 I HA -0.141 4.029 4.170 0.000 0.000 0.240 15 I C 2.261 178.639 176.117 0.435 0.000 1.078 15 I CA 1.364 62.873 61.300 0.348 0.000 1.343 15 I CB -0.411 37.810 38.000 0.368 0.000 1.046 15 I HN 0.215 nan 8.210 nan 0.000 0.405 16 I N 0.737 121.490 120.570 0.304 0.000 2.179 16 I HA -0.322 3.848 4.170 0.000 0.000 0.242 16 I C 2.329 178.580 176.117 0.223 0.000 1.088 16 I CA 1.754 63.154 61.300 0.166 0.000 1.357 16 I CB -0.541 37.401 38.000 -0.097 0.000 1.051 16 I HN 0.314 nan 8.210 nan 0.000 0.409 17 N N 0.330 119.129 118.700 0.166 0.000 2.166 17 N HA -0.158 4.582 4.740 0.000 0.000 0.186 17 N C 1.711 177.347 175.510 0.210 0.000 1.019 17 N CA 1.856 54.999 53.050 0.154 0.000 0.856 17 N CB -0.027 38.514 38.487 0.089 0.000 0.993 17 N HN 0.175 nan 8.380 nan 0.000 0.426 18 T N -0.363 114.335 114.554 0.239 0.000 2.746 18 T HA -0.107 4.243 4.350 0.000 0.000 0.267 18 T C 1.488 176.379 174.700 0.318 0.000 1.039 18 T CA 1.050 63.310 62.100 0.267 0.000 1.142 18 T CB -0.556 68.488 68.868 0.294 0.000 0.866 18 T HN 0.292 nan 8.240 nan 0.000 0.444 19 F N 1.542 121.590 119.950 0.163 0.000 2.095 19 F HA -0.202 4.325 4.527 0.000 0.000 0.298 19 F C 2.406 178.261 175.800 0.092 0.000 1.104 19 F CA 2.032 60.043 58.000 0.019 0.000 1.232 19 F CB -0.486 38.578 39.000 0.107 0.000 0.987 19 F HN 0.278 nan 8.300 nan 0.000 0.475 20 H N -0.145 119.050 119.070 0.208 0.000 2.353 20 H HA -0.189 4.367 4.556 0.000 0.000 0.300 20 H C 2.391 177.674 175.328 -0.076 0.000 1.090 20 H CA 2.230 58.315 56.048 0.061 0.000 1.327 20 H CB -0.479 29.334 29.762 0.085 0.000 1.383 20 H HN 0.496 nan 8.280 nan 0.000 0.508 21 Q N -0.843 118.902 119.800 -0.092 0.000 2.096 21 Q HA -0.249 4.091 4.340 0.000 0.000 0.208 21 Q C 1.440 177.124 176.000 -0.528 0.000 0.993 21 Q CA 2.279 57.882 55.803 -0.333 0.000 0.862 21 Q CB -0.145 28.352 28.738 -0.403 0.000 0.915 21 Q HN 0.673 nan 8.270 nan 0.000 0.416 22 Y N -0.631 119.535 120.300 -0.223 0.000 2.347 22 Y HA -0.038 4.512 4.550 0.000 0.000 0.294 22 Y C 2.844 178.563 175.900 -0.302 0.000 1.117 22 Y CA 0.805 58.764 58.100 -0.235 0.000 1.184 22 Y CB -0.141 38.189 38.460 -0.217 0.000 1.047 22 Y HN 0.261 nan 8.280 nan 0.000 0.546 23 S N -0.636 114.876 115.700 -0.313 0.000 2.399 23 S HA -0.172 4.298 4.470 0.000 0.000 0.231 23 S C 1.960 176.425 174.600 -0.224 0.000 1.022 23 S CA 1.236 59.227 58.200 -0.348 0.000 0.983 23 S CB -1.037 61.827 63.200 -0.560 0.000 0.803 23 S HN 0.252 nan 8.310 nan 0.000 0.480 24 V N 1.498 121.227 119.914 -0.308 0.000 3.380 24 V HA 0.085 4.205 4.120 0.000 0.000 0.268 24 V C 2.091 178.082 176.094 -0.171 0.000 1.168 24 V CA 1.066 63.209 62.300 -0.261 0.000 1.156 24 V CB -0.679 30.877 31.823 -0.445 0.000 0.785 24 V HN 0.483 nan 8.190 nan 0.000 0.487 25 K N -0.340 119.969 120.400 -0.151 0.000 2.148 25 K HA 0.031 4.351 4.320 0.000 0.000 0.204 25 K C 0.132 176.689 176.600 -0.071 0.000 1.050 25 K CA 0.856 57.081 56.287 -0.102 0.000 0.942 25 K CB 0.163 32.620 32.500 -0.072 0.000 0.724 25 K HN 0.338 nan 8.250 nan 0.000 0.446 26 L N -1.845 119.337 121.223 -0.068 0.000 2.672 26 L HA 0.361 4.701 4.340 0.000 0.000 0.256 26 L C -0.505 176.327 176.870 -0.063 0.000 0.946 26 L CA 0.475 55.280 54.840 -0.057 0.000 0.889 26 L CB 1.670 43.703 42.059 -0.042 0.000 1.441 26 L HN 0.317 nan 8.230 nan 0.000 0.418 27 G N 1.506 110.254 108.800 -0.087 0.000 2.593 27 G HA2 -0.168 3.792 3.960 0.000 0.000 0.237 27 G HA3 -0.168 3.792 3.960 0.000 0.000 0.237 27 G C -0.630 174.180 174.900 -0.150 0.000 1.312 27 G CA -0.052 44.960 45.100 -0.147 0.000 0.896 27 G HN 1.025 nan 8.290 nan 0.000 0.574 28 H N 2.192 121.262 119.070 -0.000 0.000 3.070 28 H HA 0.171 4.727 4.556 0.000 0.000 0.313 28 H C -0.992 174.337 175.328 0.002 0.000 0.997 28 H CA -0.070 55.985 56.048 0.012 0.000 1.438 28 H CB 1.036 30.816 29.762 0.030 0.000 1.455 28 H HN 0.310 nan 8.280 nan 0.000 0.575 29 P HA -0.076 nan 4.420 nan 0.000 0.229 29 P C 0.785 178.134 177.300 0.080 0.000 1.160 29 P CA 0.947 64.077 63.100 0.049 0.000 0.777 29 P CB 0.498 32.231 31.700 0.055 0.000 0.814 30 D N -0.290 120.204 120.400 0.157 0.000 2.402 30 D HA 0.054 4.694 4.640 0.000 0.000 0.216 30 D C 0.024 176.525 176.300 0.335 0.000 1.128 30 D CA 0.150 54.303 54.000 0.255 0.000 0.833 30 D CB 0.156 41.090 40.800 0.223 0.000 0.971 30 D HN 0.117 nan 8.370 nan 0.000 0.503 31 T N -2.577 112.092 114.554 0.190 0.000 2.916 31 T HA 0.579 4.929 4.350 0.000 0.000 0.292 31 T C -0.204 174.471 174.700 -0.040 0.000 1.064 31 T CA -0.935 61.278 62.100 0.188 0.000 1.011 31 T CB 1.466 70.442 68.868 0.179 0.000 1.152 31 T HN -0.071 nan 8.240 nan 0.000 0.510 32 L N 3.329 124.508 121.223 -0.074 0.000 2.275 32 L HA 0.440 4.780 4.340 0.000 0.000 0.288 32 L C 0.476 177.351 176.870 0.008 0.000 1.046 32 L CA -1.022 53.750 54.840 -0.112 0.000 0.805 32 L CB 0.820 42.813 42.059 -0.109 0.000 1.193 32 L HN 0.818 nan 8.230 nan 0.000 0.426 33 N N 1.998 120.706 118.700 0.015 0.000 2.405 33 N HA 0.041 4.781 4.740 0.000 0.000 0.269 33 N C 0.509 176.057 175.510 0.064 0.000 1.249 33 N CA -0.582 52.490 53.050 0.037 0.000 0.974 33 N CB 0.457 38.959 38.487 0.026 0.000 1.204 33 N HN 0.579 nan 8.380 nan 0.000 0.565 34 Q N -0.789 119.049 119.800 0.063 0.000 2.061 34 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 34 Q C 1.687 177.753 176.000 0.110 0.000 0.984 34 Q CA 2.190 58.053 55.803 0.099 0.000 0.846 34 Q CB -0.832 27.946 28.738 0.067 0.000 0.902 34 Q HN 0.849 nan 8.270 nan 0.000 0.421 35 G N 0.149 108.983 108.800 0.057 0.000 2.402 35 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 35 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 35 G C 1.040 175.951 174.900 0.018 0.000 1.162 35 G CA 0.856 45.975 45.100 0.032 0.000 0.777 35 G HN 0.449 nan 8.290 nan 0.000 0.539 36 E N -0.470 119.747 120.200 0.029 0.000 2.077 36 E HA -0.105 4.245 4.350 0.000 0.000 0.193 36 E C 2.046 178.609 176.600 -0.063 0.000 0.989 36 E CA 0.824 57.231 56.400 0.011 0.000 0.800 36 E CB -0.246 29.461 29.700 0.012 0.000 0.746 36 E HN 0.414 nan 8.360 nan 0.000 0.452 37 F N 2.042 121.919 119.950 -0.122 0.000 2.134 37 F HA -0.174 4.353 4.527 0.000 0.000 0.299 37 F C 1.842 177.571 175.800 -0.119 0.000 1.097 37 F CA 1.530 59.467 58.000 -0.105 0.000 1.264 37 F CB 0.019 39.013 39.000 -0.011 0.000 1.001 37 F HN -0.199 nan 8.300 nan 0.000 0.479 38 K N -0.065 120.269 120.400 -0.109 0.000 2.097 38 K HA -0.225 4.095 4.320 0.000 0.000 0.206 38 K C 2.130 178.563 176.600 -0.277 0.000 1.049 38 K CA 1.795 57.959 56.287 -0.206 0.000 0.933 38 K CB -0.314 32.151 32.500 -0.058 0.000 0.717 38 K HN 0.382 nan 8.250 nan 0.000 0.442 39 E N 1.016 121.059 120.200 -0.262 0.000 2.047 39 E HA -0.152 4.198 4.350 0.000 0.000 0.191 39 E C 2.042 178.313 176.600 -0.548 0.000 0.987 39 E CA 0.625 56.858 56.400 -0.279 0.000 0.799 39 E CB 0.020 29.634 29.700 -0.142 0.000 0.752 39 E HN 0.202 nan 8.360 nan 0.000 0.449 40 L N 0.312 120.964 121.223 -0.951 0.000 2.012 40 L HA -0.199 4.141 4.340 0.000 0.000 0.210 40 L C 2.271 178.849 176.870 -0.485 0.000 1.073 40 L CA 1.110 55.338 54.840 -1.021 0.000 0.748 40 L CB -0.145 41.396 42.059 -0.864 0.000 0.891 40 L HN 0.060 nan 8.230 nan 0.000 0.431 41 V N 0.085 119.688 119.914 -0.517 0.000 2.343 41 V HA -0.292 3.828 4.120 0.000 0.000 0.247 41 V C 2.728 178.683 176.094 -0.232 0.000 1.051 41 V CA 2.177 64.246 62.300 -0.385 0.000 1.036 41 V CB -0.810 30.680 31.823 -0.555 0.000 0.654 41 V HN 0.514 nan 8.190 nan 0.000 0.451 42 R N -0.044 120.321 120.500 -0.226 0.000 2.092 42 R HA -0.137 4.203 4.340 0.000 0.000 0.231 42 R C 2.285 178.530 176.300 -0.092 0.000 1.119 42 R CA 1.456 57.477 56.100 -0.132 0.000 0.970 42 R CB 0.008 30.241 30.300 -0.111 0.000 0.864 42 R HN 0.482 nan 8.270 nan 0.000 0.440 43 K N -0.406 119.933 120.400 -0.101 0.000 2.108 43 K HA 0.017 4.337 4.320 0.000 0.000 0.204 43 K C 1.405 177.984 176.600 -0.035 0.000 1.036 43 K CA 0.850 57.114 56.287 -0.039 0.000 0.965 43 K CB 0.106 32.620 32.500 0.023 0.000 0.804 43 K HN 0.174 nan 8.250 nan 0.000 0.454 44 D N 0.703 121.075 120.400 -0.047 0.000 2.355 44 D HA 0.021 4.661 4.640 0.000 0.000 0.218 44 D C 0.854 177.109 176.300 -0.075 0.000 1.004 44 D CA 0.706 54.691 54.000 -0.026 0.000 0.880 44 D CB 0.492 41.318 40.800 0.043 0.000 0.911 44 D HN 0.115 nan 8.370 nan 0.000 0.528 45 L N 1.227 122.400 121.223 -0.083 0.000 3.291 45 L HA 0.132 4.472 4.340 0.000 0.000 0.307 45 L C 1.762 178.613 176.870 -0.032 0.000 1.303 45 L CA -0.124 54.674 54.840 -0.071 0.000 0.949 45 L CB 0.581 42.623 42.059 -0.029 0.000 1.375 45 L HN -0.150 nan 8.230 nan 0.000 0.596 46 Q N -1.092 118.682 119.800 -0.043 0.000 2.291 46 Q HA -0.105 4.235 4.340 0.000 0.000 0.205 46 Q C 0.879 176.891 176.000 0.021 0.000 0.970 46 Q CA 1.243 57.035 55.803 -0.017 0.000 0.876 46 Q CB 0.056 28.781 28.738 -0.022 0.000 0.935 46 Q HN 0.530 nan 8.270 nan 0.000 0.455 47 N N 0.087 118.813 118.700 0.044 0.000 2.428 47 N HA 0.074 4.814 4.740 0.000 0.000 0.181 47 N C 1.583 177.252 175.510 0.265 0.000 1.028 47 N CA 0.635 53.762 53.050 0.128 0.000 0.877 47 N CB -0.216 38.350 38.487 0.132 0.000 1.064 47 N HN 0.244 nan 8.380 nan 0.000 0.434 48 F N 1.173 121.119 119.950 -0.007 0.000 2.234 48 F HA 0.081 4.608 4.527 0.000 0.000 0.299 48 F C 1.307 177.103 175.800 -0.007 0.000 1.087 48 F CA 0.481 58.477 58.000 -0.006 0.000 1.340 48 F CB 0.297 39.296 39.000 -0.001 0.000 1.031 48 F HN -0.124 nan 8.300 nan 0.000 0.500 49 L N 0.171 121.500 121.223 0.178 0.000 3.154 49 L HA 0.124 4.464 4.340 0.000 0.000 0.266 49 L C 1.554 178.453 176.870 0.048 0.000 1.300 49 L CA -0.112 54.779 54.840 0.085 0.000 1.028 49 L CB 0.193 42.285 42.059 0.055 0.000 1.412 49 L HN 0.002 nan 8.230 nan 0.000 0.564 50 K N 1.212 121.645 120.400 0.056 0.000 2.032 50 K HA -0.227 4.093 4.320 0.000 0.000 0.209 50 K C 2.051 178.663 176.600 0.020 0.000 1.048 50 K CA 1.597 57.904 56.287 0.033 0.000 0.927 50 K CB 0.216 32.740 32.500 0.039 0.000 0.712 50 K HN 0.245 nan 8.250 nan 0.000 0.441 51 K N 0.499 120.912 120.400 0.022 0.000 2.025 51 K HA -0.167 4.153 4.320 0.000 0.000 0.207 51 K C 1.786 178.396 176.600 0.016 0.000 1.049 51 K CA 1.805 58.102 56.287 0.016 0.000 0.933 51 K CB 0.053 32.563 32.500 0.016 0.000 0.714 51 K HN 0.086 nan 8.250 nan 0.000 0.438 52 E N 0.803 121.016 120.200 0.022 0.000 2.110 52 E HA -0.133 4.217 4.350 0.000 0.000 0.193 52 E C 1.727 178.330 176.600 0.007 0.000 0.988 52 E CA 0.987 57.401 56.400 0.023 0.000 0.804 52 E CB -0.114 29.609 29.700 0.037 0.000 0.745 52 E HN 0.295 nan 8.360 nan 0.000 0.458 53 N N 0.502 119.200 118.700 -0.003 0.000 2.289 53 N HA -0.112 4.628 4.740 0.000 0.000 0.184 53 N C 1.090 176.589 175.510 -0.018 0.000 1.016 53 N CA 0.757 53.794 53.050 -0.022 0.000 0.872 53 N CB 0.051 38.521 38.487 -0.028 0.000 0.973 53 N HN 0.185 nan 8.380 nan 0.000 0.433 54 K N 0.141 120.536 120.400 -0.008 0.000 2.442 54 K HA -0.030 4.290 4.320 0.000 0.000 0.198 54 K C 0.285 176.880 176.600 -0.009 0.000 1.042 54 K CA 0.371 56.654 56.287 -0.007 0.000 0.958 54 K CB 0.084 32.584 32.500 -0.000 0.000 0.766 54 K HN 0.015 nan 8.250 nan 0.000 0.474 55 N N 0.915 119.608 118.700 -0.011 0.000 2.531 55 N HA 0.002 4.742 4.740 0.000 0.000 0.268 55 N C 0.001 175.490 175.510 -0.034 0.000 1.023 55 N CA -0.137 52.902 53.050 -0.018 0.000 0.896 55 N CB 1.521 40.002 38.487 -0.010 0.000 1.233 55 N HN -0.005 nan 8.380 nan 0.000 0.512 56 E N 2.738 122.915 120.200 -0.038 0.000 2.130 56 E HA -0.206 4.144 4.350 0.000 0.000 0.196 56 E C 0.676 177.225 176.600 -0.085 0.000 0.998 56 E CA 1.516 57.889 56.400 -0.046 0.000 0.806 56 E CB 0.321 30.000 29.700 -0.035 0.000 0.738 56 E HN 0.534 nan 8.360 nan 0.000 0.459 57 K N -0.329 119.996 120.400 -0.125 0.000 2.211 57 K HA -0.073 4.247 4.320 0.000 0.000 0.203 57 K C 2.040 178.356 176.600 -0.474 0.000 1.050 57 K CA 0.982 57.100 56.287 -0.282 0.000 0.945 57 K CB 0.200 32.569 32.500 -0.219 0.000 0.732 57 K HN 0.045 nan 8.250 nan 0.000 0.451 58 V N 1.734 121.529 119.914 -0.198 0.000 2.307 58 V HA -0.236 3.884 4.120 0.000 0.000 0.245 58 V C 2.152 178.245 176.094 -0.003 0.000 1.045 58 V CA 1.324 63.585 62.300 -0.065 0.000 1.024 58 V CB -0.351 31.486 31.823 0.024 0.000 0.651 58 V HN 0.228 nan 8.190 nan 0.000 0.449 59 I N 0.358 120.934 120.570 0.011 0.000 2.194 59 I HA -0.262 3.908 4.170 0.000 0.000 0.246 59 I C 2.506 178.728 176.117 0.175 0.000 1.093 59 I CA 1.617 62.981 61.300 0.107 0.000 1.355 59 I CB -1.408 36.615 38.000 0.039 0.000 1.046 59 I HN 0.466 nan 8.210 nan 0.000 0.413 60 E N -0.331 119.888 120.200 0.031 0.000 2.085 60 E HA -0.246 4.104 4.350 0.000 0.000 0.194 60 E C 2.194 178.835 176.600 0.067 0.000 0.994 60 E CA 1.311 57.723 56.400 0.020 0.000 0.801 60 E CB -0.151 29.500 29.700 -0.081 0.000 0.743 60 E HN 0.555 nan 8.360 nan 0.000 0.453 61 H N 0.078 119.187 119.070 0.065 0.000 2.389 61 H HA -0.040 4.516 4.556 0.000 0.000 0.299 61 H C 2.196 177.546 175.328 0.037 0.000 1.081 61 H CA 0.871 56.943 56.048 0.040 0.000 1.345 61 H CB -0.277 29.506 29.762 0.036 0.000 1.393 61 H HN 0.191 nan 8.280 nan 0.000 0.520 62 I N 0.247 120.936 120.570 0.198 0.000 2.226 62 I HA -0.289 3.881 4.170 0.000 0.000 0.245 62 I C 2.742 178.871 176.117 0.021 0.000 1.100 62 I CA 1.227 62.613 61.300 0.144 0.000 1.374 62 I CB -0.213 37.926 38.000 0.233 0.000 1.057 62 I HN 0.174 nan 8.210 nan 0.000 0.413 63 M N 0.638 120.211 119.600 -0.045 0.000 2.159 63 M HA -0.241 4.239 4.480 0.000 0.000 0.263 63 M C 2.106 178.318 176.300 -0.147 0.000 1.063 63 M CA 1.891 56.989 55.300 -0.336 0.000 1.110 63 M CB -0.093 32.255 32.600 -0.422 0.000 1.374 63 M HN 0.148 nan 8.290 nan 0.000 0.411 64 E N 0.344 120.529 120.200 -0.026 0.000 2.077 64 E HA -0.224 4.126 4.350 0.000 0.000 0.193 64 E C 1.581 178.173 176.600 -0.014 0.000 0.989 64 E CA 1.606 58.007 56.400 0.001 0.000 0.800 64 E CB -0.164 29.572 29.700 0.060 0.000 0.746 64 E HN 0.571 nan 8.360 nan 0.000 0.452 65 D N 0.577 120.975 120.400 -0.004 0.000 2.144 65 D HA -0.129 4.511 4.640 0.000 0.000 0.199 65 D C 1.959 178.238 176.300 -0.036 0.000 0.984 65 D CA 0.851 54.842 54.000 -0.015 0.000 0.834 65 D CB -0.129 40.671 40.800 0.000 0.000 0.955 65 D HN 0.174 nan 8.370 nan 0.000 0.465 66 L N 0.287 121.473 121.223 -0.062 0.000 2.291 66 L HA -0.068 4.272 4.340 0.000 0.000 0.214 66 L C 0.841 177.673 176.870 -0.063 0.000 1.120 66 L CA 0.369 55.164 54.840 -0.076 0.000 0.799 66 L CB -0.086 41.899 42.059 -0.122 0.000 0.925 66 L HN -0.130 nan 8.230 nan 0.000 0.446 67 D N 0.122 120.485 120.400 -0.062 0.000 2.551 67 D HA -0.018 4.622 4.640 0.000 0.000 0.223 67 D C 1.439 177.725 176.300 -0.023 0.000 1.144 67 D CA 0.105 54.081 54.000 -0.040 0.000 1.025 67 D CB 0.538 41.313 40.800 -0.042 0.000 1.085 67 D HN 0.148 nan 8.370 nan 0.000 0.506 68 T N -0.306 114.236 114.554 -0.021 0.000 2.995 68 T HA -0.173 4.177 4.350 0.000 0.000 0.269 68 T C 1.332 176.025 174.700 -0.011 0.000 1.091 68 T CA 0.568 62.657 62.100 -0.018 0.000 1.128 68 T CB -0.185 68.670 68.868 -0.021 0.000 0.891 68 T HN 0.323 nan 8.240 nan 0.000 0.492 69 N N 1.781 120.478 118.700 -0.006 0.000 2.322 69 N HA 0.290 5.030 4.740 0.000 0.000 0.194 69 N C 0.965 176.475 175.510 -0.000 0.000 1.126 69 N CA 0.448 53.496 53.050 -0.003 0.000 0.845 69 N CB -0.265 38.222 38.487 -0.001 0.000 0.976 69 N HN 0.607 nan 8.380 nan 0.000 0.475 70 A N 1.127 123.946 122.820 -0.001 0.000 2.745 70 A HA -0.210 4.110 4.320 0.000 0.000 0.296 70 A C 0.507 178.097 177.584 0.009 0.000 1.500 70 A CA 1.183 53.221 52.037 0.002 0.000 0.766 70 A CB -2.250 16.751 19.000 0.001 0.000 1.030 70 A HN 0.696 nan 8.150 nan 0.000 0.489 71 D N -0.984 119.424 120.400 0.012 0.000 2.368 71 D HA 0.243 4.883 4.640 0.000 0.000 0.218 71 D C 0.598 176.918 176.300 0.032 0.000 1.112 71 D CA 0.318 54.332 54.000 0.023 0.000 0.834 71 D CB -0.250 40.563 40.800 0.023 0.000 0.953 71 D HN 0.677 nan 8.370 nan 0.000 0.505 72 K N -0.343 120.070 120.400 0.022 0.000 3.281 72 K HA -0.211 4.109 4.320 0.000 0.000 0.295 72 K C -0.254 176.364 176.600 0.029 0.000 1.233 72 K CA 1.087 57.388 56.287 0.022 0.000 0.866 72 K CB -1.653 30.863 32.500 0.028 0.000 1.265 72 K HN 0.680 nan 8.250 nan 0.000 0.482 73 Q N -0.232 119.588 119.800 0.032 0.000 2.462 73 Q HA 0.609 4.949 4.340 0.000 0.000 0.285 73 Q C -1.052 174.973 176.000 0.042 0.000 1.035 73 Q CA -1.221 54.608 55.803 0.044 0.000 0.799 73 Q CB 1.630 30.421 28.738 0.087 0.000 1.452 73 Q HN 0.122 nan 8.270 nan 0.000 0.404 74 L N 2.533 123.796 121.223 0.066 0.000 2.280 74 L HA 0.373 4.713 4.340 0.000 0.000 0.287 74 L C 0.375 177.408 176.870 0.270 0.000 1.023 74 L CA -0.729 54.184 54.840 0.121 0.000 0.819 74 L CB 1.665 43.795 42.059 0.118 0.000 1.212 74 L HN 0.872 nan 8.230 nan 0.000 0.420 75 S N 1.779 117.607 115.700 0.212 0.000 2.596 75 S HA 0.079 4.549 4.470 0.000 0.000 0.260 75 S C 0.933 175.656 174.600 0.204 0.000 1.336 75 S CA -0.326 58.027 58.200 0.255 0.000 0.993 75 S CB 0.654 63.933 63.200 0.132 0.000 0.923 75 S HN 0.524 nan 8.310 nan 0.000 0.567 76 F N 1.460 121.302 119.950 -0.181 0.000 2.171 76 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 76 F C 2.138 177.849 175.800 -0.148 0.000 1.090 76 F CA 1.954 59.609 58.000 -0.574 0.000 1.293 76 F CB -0.587 37.998 39.000 -0.691 0.000 1.013 76 F HN 0.702 nan 8.300 nan 0.000 0.486 77 E N 0.467 120.672 120.200 0.008 0.000 2.058 77 E HA -0.220 4.130 4.350 0.000 0.000 0.194 77 E C 2.087 178.631 176.600 -0.094 0.000 0.997 77 E CA 1.900 58.279 56.400 -0.034 0.000 0.801 77 E CB -0.346 29.371 29.700 0.028 0.000 0.746 77 E HN 0.533 nan 8.360 nan 0.000 0.450 78 E N -0.453 119.727 120.200 -0.033 0.000 2.077 78 E HA -0.181 4.169 4.350 0.000 0.000 0.193 78 E C 1.839 178.419 176.600 -0.034 0.000 0.989 78 E CA 0.953 57.340 56.400 -0.022 0.000 0.800 78 E CB -0.225 29.486 29.700 0.018 0.000 0.746 78 E HN 0.225 nan 8.360 nan 0.000 0.452 79 F N 1.242 121.082 119.950 -0.183 0.000 2.186 79 F HA -0.133 4.394 4.527 0.000 0.000 0.299 79 F C 2.121 177.764 175.800 -0.263 0.000 1.090 79 F CA 0.922 58.832 58.000 -0.151 0.000 1.307 79 F CB -0.114 38.858 39.000 -0.047 0.000 1.019 79 F HN -0.072 nan 8.300 nan 0.000 0.489 80 I N -0.197 120.076 120.570 -0.494 0.000 2.423 80 I HA -0.319 3.851 4.170 0.000 0.000 0.254 80 I C 2.105 178.020 176.117 -0.337 0.000 1.151 80 I CA 1.051 62.032 61.300 -0.530 0.000 1.421 80 I CB -0.199 37.487 38.000 -0.523 0.000 1.079 80 I HN 0.154 nan 8.210 nan 0.000 0.431 81 M N -0.575 118.873 119.600 -0.254 0.000 2.159 81 M HA -0.189 4.291 4.480 0.000 0.000 0.263 81 M C 2.299 178.497 176.300 -0.170 0.000 1.063 81 M CA 1.576 56.774 55.300 -0.169 0.000 1.110 81 M CB -1.127 31.400 32.600 -0.122 0.000 1.374 81 M HN 0.364 nan 8.290 nan 0.000 0.411 82 L N 0.642 121.723 121.223 -0.238 0.000 2.046 82 L HA -0.198 4.142 4.340 0.000 0.000 0.208 82 L C 2.261 179.012 176.870 -0.198 0.000 1.077 82 L CA 1.704 56.424 54.840 -0.200 0.000 0.747 82 L CB -0.519 41.405 42.059 -0.225 0.000 0.896 82 L HN 0.178 nan 8.230 nan 0.000 0.432 83 M N -0.522 118.881 119.600 -0.329 0.000 2.080 83 M HA -0.159 4.321 4.480 0.000 0.000 0.260 83 M C 2.462 178.728 176.300 -0.056 0.000 1.068 83 M CA 1.938 57.125 55.300 -0.188 0.000 1.109 83 M CB -1.838 30.632 32.600 -0.216 0.000 1.342 83 M HN 0.448 nan 8.290 nan 0.000 0.405 84 A N 0.103 122.880 122.820 -0.072 0.000 1.902 84 A HA -0.163 4.157 4.320 0.000 0.000 0.217 84 A C 2.352 179.961 177.584 0.042 0.000 1.181 84 A CA 1.552 53.582 52.037 -0.011 0.000 0.623 84 A CB -0.603 18.370 19.000 -0.044 0.000 0.818 84 A HN 0.464 nan 8.150 nan 0.000 0.443 85 R N -1.170 119.338 120.500 0.013 0.000 2.081 85 R HA -0.087 4.253 4.340 0.000 0.000 0.235 85 R C 1.860 178.232 176.300 0.119 0.000 1.131 85 R CA 1.282 57.421 56.100 0.066 0.000 0.960 85 R CB -0.428 29.885 30.300 0.021 0.000 0.856 85 R HN 0.373 nan 8.270 nan 0.000 0.436 86 L N 0.214 121.485 121.223 0.079 0.000 2.093 86 L HA -0.104 4.236 4.340 0.000 0.000 0.208 86 L C 2.173 179.085 176.870 0.069 0.000 1.085 86 L CA 1.808 56.699 54.840 0.085 0.000 0.755 86 L CB -0.926 41.241 42.059 0.180 0.000 0.904 86 L HN 0.159 nan 8.230 nan 0.000 0.435 87 T N -1.477 113.150 114.554 0.122 0.000 2.708 87 T HA -0.251 4.099 4.350 0.000 0.000 0.266 87 T C 1.597 176.357 174.700 0.100 0.000 1.037 87 T CA 1.306 63.477 62.100 0.119 0.000 1.146 87 T CB -0.410 68.531 68.868 0.123 0.000 0.865 87 T HN 0.495 nan 8.240 nan 0.000 0.435 88 W N 2.193 123.468 121.300 -0.042 0.000 2.335 88 W HA -0.190 4.470 4.660 0.000 0.000 0.311 88 W C 2.487 178.982 176.519 -0.040 0.000 1.213 88 W CA 1.370 58.685 57.345 -0.049 0.000 1.274 88 W CB -0.542 28.882 29.460 -0.060 0.000 1.148 88 W HN 0.307 nan 8.180 nan 0.000 0.498 89 A N 0.233 123.024 122.820 -0.049 0.000 1.908 89 A HA -0.265 4.055 4.320 0.000 0.000 0.218 89 A C 2.133 179.510 177.584 -0.346 0.000 1.181 89 A CA 2.469 54.381 52.037 -0.208 0.000 0.627 89 A CB -1.359 17.579 19.000 -0.103 0.000 0.818 89 A HN 0.371 nan 8.150 nan 0.000 0.445 90 S N -1.532 113.960 115.700 -0.347 0.000 2.368 90 S HA -0.208 4.262 4.470 0.000 0.000 0.224 90 S C 2.074 176.484 174.600 -0.316 0.000 1.029 90 S CA 1.345 59.305 58.200 -0.402 0.000 0.988 90 S CB -0.637 62.293 63.200 -0.450 0.000 0.838 90 S HN 0.765 nan 8.310 nan 0.000 0.462 91 H N 0.985 119.822 119.070 -0.388 0.000 2.353 91 H HA -0.078 4.478 4.556 0.000 0.000 0.298 91 H C 1.870 176.755 175.328 -0.738 0.000 1.103 91 H CA 1.986 57.754 56.048 -0.468 0.000 1.293 91 H CB -0.222 29.281 29.762 -0.432 0.000 1.372 91 H HN 0.400 nan 8.280 nan 0.000 0.501 92 E N 0.791 120.514 120.200 -0.796 0.000 2.106 92 E HA -0.148 4.202 4.350 0.000 0.000 0.192 92 E C 2.261 178.504 176.600 -0.595 0.000 0.984 92 E CA 1.404 57.294 56.400 -0.849 0.000 0.806 92 E CB -0.167 29.107 29.700 -0.711 0.000 0.750 92 E HN 0.741 nan 8.360 nan 0.000 0.458 93 K N 0.780 120.923 120.400 -0.427 0.000 2.418 93 K HA 0.040 4.360 4.320 0.000 0.000 0.195 93 K C 1.734 178.195 176.600 -0.232 0.000 1.035 93 K CA 0.509 56.633 56.287 -0.272 0.000 1.003 93 K CB -0.267 32.102 32.500 -0.217 0.000 0.793 93 K HN 0.097 nan 8.250 nan 0.000 0.494 94 M N 0.314 119.727 119.600 -0.311 0.000 2.608 94 M HA 0.265 4.745 4.480 0.000 0.000 0.224 94 M C -0.752 175.502 176.300 -0.078 0.000 1.204 94 M CA -0.085 55.099 55.300 -0.195 0.000 0.984 94 M CB -0.429 32.067 32.600 -0.174 0.000 1.691 94 M HN -0.044 nan 8.290 nan 0.000 0.469 95 H N 0.000 118.934 119.070 -0.227 0.000 2.539 95 H HA 0.000 4.556 4.556 0.000 0.000 0.296 95 H CA 0.000 55.938 56.048 -0.183 0.000 1.023 95 H CB 0.000 29.642 29.762 -0.200 0.000 1.292 95 H HN 0.000 nan 8.280 nan 0.000 0.496