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 2rl7_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGXX XXXSEKELAL LKRLTPLFQK SFESTVGQSP DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EERGKVQDcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.598 176.600 -0.004 0.000 1.382 3 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 3 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 4 K N 1.685 122.092 120.400 0.011 0.000 2.237 4 K HA 0.388 4.708 4.320 0.000 0.000 0.270 4 K C 0.073 176.670 176.600 -0.004 0.000 1.015 4 K CA 0.298 56.616 56.287 0.052 0.000 0.949 4 K CB 1.340 33.919 32.500 0.131 0.000 0.976 4 K HN 0.760 nan 8.250 nan 0.000 0.472 5 T N -2.221 112.338 114.554 0.009 0.000 2.590 5 T HA 0.297 4.647 4.350 0.000 0.000 0.282 5 T C 0.098 174.811 174.700 0.021 0.000 0.989 5 T CA -0.728 61.263 62.100 -0.183 0.000 1.091 5 T CB 0.257 68.996 68.868 -0.215 0.000 1.460 5 T HN 0.493 nan 8.240 nan 0.000 0.499 6 c N 1.907 120.453 118.600 -0.089 0.000 2.657 6 c HA 0.509 5.079 4.570 0.000 0.000 0.420 6 c C -0.251 173.897 174.090 0.098 0.000 1.323 6 c CA 0.210 56.592 56.329 0.088 0.000 1.894 6 c CB -1.060 41.474 42.510 0.040 0.000 2.681 6 c HN 0.721 nan 8.230 nan 0.000 0.613 7 D N 2.408 122.876 120.400 0.113 0.000 2.549 7 D HA 0.419 5.059 4.640 0.000 0.000 0.251 7 D C -0.514 175.824 176.300 0.064 0.000 1.153 7 D CA -0.367 53.672 54.000 0.065 0.000 0.861 7 D CB 1.292 42.113 40.800 0.036 0.000 1.207 7 D HN 0.129 nan 8.370 nan 0.000 0.543 8 L N 1.712 122.965 121.223 0.050 0.000 2.426 8 L HA 0.187 4.527 4.340 0.000 0.000 0.271 8 L C 0.468 177.362 176.870 0.041 0.000 1.169 8 L CA -0.247 54.618 54.840 0.043 0.000 0.836 8 L CB 0.685 42.759 42.059 0.025 0.000 1.112 8 L HN 0.156 nan 8.230 nan 0.000 0.465 9 V N 1.995 121.938 119.914 0.048 0.000 2.924 9 V HA 0.780 4.901 4.120 0.000 0.000 0.305 9 V C 0.755 176.878 176.094 0.047 0.000 1.073 9 V CA 0.396 62.726 62.300 0.051 0.000 1.098 9 V CB 0.836 32.700 31.823 0.069 0.000 1.000 9 V HN 1.014 nan 8.190 nan 0.000 0.484 17 E N 2.249 122.459 120.200 0.017 0.000 2.028 17 E HA 0.097 4.447 4.350 0.000 0.000 0.190 17 E C 1.771 178.378 176.600 0.012 0.000 0.984 17 E CA 1.475 57.884 56.400 0.015 0.000 0.800 17 E CB -0.084 29.626 29.700 0.016 0.000 0.758 17 E HN 0.471 nan 8.360 nan 0.000 0.448 18 K N 0.333 120.741 120.400 0.014 0.000 2.097 18 K HA -0.192 4.128 4.320 0.000 0.000 0.206 18 K C 1.826 178.423 176.600 -0.005 0.000 1.049 18 K CA 1.625 57.919 56.287 0.011 0.000 0.933 18 K CB 0.016 32.533 32.500 0.027 0.000 0.717 18 K HN 0.148 nan 8.250 nan 0.000 0.442 19 E N 0.437 120.624 120.200 -0.021 0.000 2.072 19 E HA -0.147 4.203 4.350 0.000 0.000 0.190 19 E C 2.163 178.755 176.600 -0.014 0.000 0.982 19 E CA 0.834 57.202 56.400 -0.054 0.000 0.803 19 E CB -0.047 29.598 29.700 -0.092 0.000 0.755 19 E HN 0.249 nan 8.360 nan 0.000 0.453 20 L N 0.944 122.170 121.223 0.004 0.000 2.042 20 L HA -0.225 4.115 4.340 0.000 0.000 0.210 20 L C 2.591 179.478 176.870 0.028 0.000 1.076 20 L CA 1.220 56.075 54.840 0.025 0.000 0.749 20 L CB -0.418 41.656 42.059 0.025 0.000 0.893 20 L HN 0.145 nan 8.230 nan 0.000 0.432 21 A N -0.586 122.243 122.820 0.015 0.000 1.940 21 A HA -0.215 4.105 4.320 0.000 0.000 0.219 21 A C 2.139 179.731 177.584 0.013 0.000 1.176 21 A CA 1.546 53.590 52.037 0.011 0.000 0.631 21 A CB -0.601 18.402 19.000 0.004 0.000 0.814 21 A HN 0.271 nan 8.150 nan 0.000 0.446 22 L N -0.442 120.788 121.223 0.011 0.000 2.017 22 L HA -0.119 4.221 4.340 0.000 0.000 0.208 22 L C 2.399 179.297 176.870 0.046 0.000 1.073 22 L CA 1.323 56.172 54.840 0.015 0.000 0.745 22 L CB -0.778 41.279 42.059 -0.002 0.000 0.894 22 L HN 0.272 nan 8.230 nan 0.000 0.432 23 L N -0.930 120.335 121.223 0.070 0.000 2.079 23 L HA -0.238 4.102 4.340 0.000 0.000 0.210 23 L C 2.510 179.477 176.870 0.162 0.000 1.081 23 L CA 1.484 56.415 54.840 0.152 0.000 0.752 23 L CB -1.105 41.047 42.059 0.156 0.000 0.896 23 L HN 0.260 nan 8.230 nan 0.000 0.433 24 K N 0.113 120.561 120.400 0.080 0.000 2.063 24 K HA -0.147 4.174 4.320 0.000 0.000 0.208 24 K C 2.163 178.729 176.600 -0.055 0.000 1.048 24 K CA 1.236 57.533 56.287 0.018 0.000 0.928 24 K CB -0.154 32.351 32.500 0.008 0.000 0.713 24 K HN 0.142 nan 8.250 nan 0.000 0.442 25 R N -0.448 120.035 120.500 -0.028 0.000 2.152 25 R HA -0.059 4.282 4.340 0.000 0.000 0.232 25 R C 1.166 177.422 176.300 -0.073 0.000 1.117 25 R CA 0.771 56.843 56.100 -0.047 0.000 0.981 25 R CB -0.134 30.155 30.300 -0.019 0.000 0.870 25 R HN 0.040 nan 8.270 nan 0.000 0.451 26 L N 0.425 121.617 121.223 -0.051 0.000 2.591 26 L HA -0.008 4.332 4.340 0.000 0.000 0.228 26 L C 2.149 178.806 176.870 -0.354 0.000 1.133 26 L CA 1.238 56.052 54.840 -0.044 0.000 0.880 26 L CB -0.681 41.470 42.059 0.154 0.000 1.033 26 L HN 0.256 nan 8.230 nan 0.000 0.450 27 T N -2.332 111.783 114.554 -0.732 0.000 2.721 27 T HA -0.164 4.186 4.350 0.000 0.000 0.268 27 T C -0.326 173.863 174.700 -0.853 0.000 1.038 27 T CA 1.077 62.281 62.100 -1.493 0.000 1.145 27 T CB -1.565 66.808 68.868 -0.826 0.000 0.858 27 T HN 0.180 nan 8.240 nan 0.000 0.459 28 P HA 0.124 nan 4.420 nan 0.000 0.228 28 P C 1.218 178.454 177.300 -0.107 0.000 1.151 28 P CA 0.692 63.672 63.100 -0.200 0.000 0.770 28 P CB -0.242 31.387 31.700 -0.117 0.000 0.786 29 L N -3.506 117.672 121.223 -0.074 0.000 2.513 29 L HA 0.076 4.416 4.340 0.000 0.000 0.222 29 L C 1.791 178.773 176.870 0.187 0.000 1.096 29 L CA 0.104 55.011 54.840 0.112 0.000 0.857 29 L CB -0.619 41.568 42.059 0.213 0.000 1.026 29 L HN -0.097 nan 8.230 nan 0.000 0.469 30 F N 1.794 121.703 119.950 -0.067 0.000 2.115 30 F HA -0.282 4.245 4.527 0.000 0.000 0.300 30 F C 2.816 178.523 175.800 -0.154 0.000 1.092 30 F CA 1.209 59.135 58.000 -0.123 0.000 1.245 30 F CB -1.125 37.807 39.000 -0.114 0.000 0.995 30 F HN 0.341 nan 8.300 nan 0.000 0.481 31 Q N 1.179 121.016 119.800 0.062 0.000 2.172 31 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 31 Q C 0.637 176.558 176.000 -0.132 0.000 0.964 31 Q CA 0.718 56.495 55.803 -0.043 0.000 0.855 31 Q CB -0.641 28.069 28.738 -0.047 0.000 0.918 31 Q HN 0.329 nan 8.270 nan 0.000 0.444 32 K N 1.244 121.536 120.400 -0.179 0.000 2.230 32 K HA 0.273 4.593 4.320 0.000 0.000 0.253 32 K C -0.270 175.996 176.600 -0.557 0.000 1.008 32 K CA 0.050 56.096 56.287 -0.403 0.000 0.910 32 K CB 0.644 32.822 32.500 -0.537 0.000 0.994 32 K HN -0.017 nan 8.250 nan 0.000 0.495 33 S N 1.241 116.502 115.700 -0.733 0.000 2.557 33 S HA 0.559 5.029 4.470 0.000 0.000 0.291 33 S C -1.579 172.548 174.600 -0.788 0.000 1.116 33 S CA -0.823 57.023 58.200 -0.590 0.000 0.992 33 S CB 0.339 63.355 63.200 -0.306 0.000 1.028 33 S HN 0.380 nan 8.310 nan 0.000 0.484 34 F N 2.940 122.731 119.950 -0.265 0.000 2.467 34 F HA 0.585 5.112 4.527 0.000 0.000 0.336 34 F C 0.477 176.154 175.800 -0.204 0.000 1.123 34 F CA -0.628 57.204 58.000 -0.280 0.000 0.964 34 F CB 1.530 40.197 39.000 -0.555 0.000 1.136 34 F HN 0.432 nan 8.300 nan 0.000 0.447 35 E N 1.896 122.228 120.200 0.220 0.000 2.288 35 E HA 0.549 4.899 4.350 0.000 0.000 0.268 35 E C -1.613 175.295 176.600 0.513 0.000 0.885 35 E CA -0.427 56.173 56.400 0.333 0.000 0.767 35 E CB 2.379 32.188 29.700 0.182 0.000 1.220 35 E HN 0.535 nan 8.360 nan 0.000 0.427 36 S N 2.040 118.066 115.700 0.544 0.000 2.614 36 S HA 0.480 4.950 4.470 0.000 0.000 0.275 36 S C -1.394 173.428 174.600 0.369 0.000 1.161 36 S CA -0.437 58.019 58.200 0.427 0.000 0.969 36 S CB 1.264 64.678 63.200 0.356 0.000 1.059 36 S HN 0.374 nan 8.310 nan 0.000 0.482 37 T N 4.163 118.870 114.554 0.255 0.000 2.794 37 T HA 0.696 5.046 4.350 0.000 0.000 0.280 37 T C -0.161 174.658 174.700 0.198 0.000 0.987 37 T CA -0.485 61.740 62.100 0.209 0.000 0.993 37 T CB 1.190 70.144 68.868 0.143 0.000 0.939 37 T HN 0.919 nan 8.240 nan 0.000 0.449 38 V N -0.134 119.910 119.914 0.217 0.000 3.141 38 V HA 1.078 5.198 4.120 0.000 0.000 0.312 38 V C 0.237 176.442 176.094 0.185 0.000 1.157 38 V CA -0.329 62.086 62.300 0.191 0.000 1.041 38 V CB 1.042 32.999 31.823 0.223 0.000 1.071 38 V HN 1.342 nan 8.190 nan 0.000 0.441 39 G N 0.932 109.819 108.800 0.145 0.000 2.712 39 G HA2 0.205 4.165 3.960 0.000 0.000 0.683 39 G HA3 0.205 4.165 3.960 0.000 0.000 0.683 39 G C -1.150 173.812 174.900 0.103 0.000 1.320 39 G CA 0.120 45.304 45.100 0.142 0.000 0.847 39 G HN 1.313 nan 8.290 nan 0.000 0.553 40 Q N -0.636 119.217 119.800 0.088 0.000 2.365 40 Q HA 0.715 5.055 4.340 0.000 0.000 0.269 40 Q C 0.484 176.516 176.000 0.054 0.000 1.061 40 Q CA 0.148 55.988 55.803 0.062 0.000 0.816 40 Q CB 1.791 30.559 28.738 0.049 0.000 1.325 40 Q HN 1.370 nan 8.270 nan 0.000 0.446 41 S N 2.895 118.617 115.700 0.037 0.000 2.558 41 S HA 0.121 4.591 4.470 0.000 0.000 0.287 41 S C -1.601 173.014 174.600 0.025 0.000 1.321 41 S CA -0.574 57.640 58.200 0.023 0.000 1.048 41 S CB 0.294 63.503 63.200 0.015 0.000 0.844 41 S HN 0.600 nan 8.310 nan 0.000 0.512 42 P HA 0.288 nan 4.420 nan 0.000 0.254 42 P C -0.721 176.576 177.300 -0.005 0.000 1.494 42 P CA -0.026 63.075 63.100 0.002 0.000 0.961 42 P CB 0.002 31.701 31.700 -0.001 0.000 1.493 43 D N 0.408 120.827 120.400 0.031 0.000 2.755 43 D HA 0.199 4.839 4.640 0.000 0.000 0.257 43 D C 0.473 176.849 176.300 0.126 0.000 1.291 43 D CA -0.053 53.990 54.000 0.073 0.000 0.836 43 D CB 0.461 41.351 40.800 0.151 0.000 1.059 43 D HN 0.240 nan 8.370 nan 0.000 0.486 44 M N 0.483 120.095 119.600 0.020 0.000 2.250 44 M HA 0.261 4.741 4.480 0.000 0.000 0.344 44 M C -0.745 175.526 176.300 -0.048 0.000 1.150 44 M CA 0.094 55.436 55.300 0.071 0.000 1.147 44 M CB 0.825 33.445 32.600 0.034 0.000 1.498 44 M HN -0.061 nan 8.290 nan 0.000 0.461 45 Y N -0.279 120.019 120.300 -0.003 0.000 2.545 45 Y HA 0.491 5.041 4.550 0.000 0.000 0.348 45 Y C -0.137 175.707 175.900 -0.093 0.000 1.002 45 Y CA -0.815 57.239 58.100 -0.078 0.000 1.039 45 Y CB 2.289 40.669 38.460 -0.134 0.000 1.271 45 Y HN 0.582 nan 8.280 nan 0.000 0.467 46 S N 1.645 117.337 115.700 -0.013 0.000 2.532 46 S HA 0.656 5.127 4.470 0.000 0.000 0.299 46 S C -1.927 172.636 174.600 -0.062 0.000 1.105 46 S CA -0.449 57.766 58.200 0.026 0.000 1.018 46 S CB 0.376 63.610 63.200 0.057 0.000 1.021 46 S HN 0.489 nan 8.310 nan 0.000 0.483 47 Y N 2.603 123.072 120.300 0.281 0.000 2.352 47 Y HA 0.591 5.141 4.550 0.000 0.000 0.339 47 Y C -0.133 175.936 175.900 0.281 0.000 0.992 47 Y CA -0.811 57.465 58.100 0.293 0.000 1.100 47 Y CB 1.870 40.563 38.460 0.388 0.000 1.192 47 Y HN 0.391 nan 8.280 nan 0.000 0.458 48 V N 5.260 125.360 119.914 0.311 0.000 2.409 48 V HA 0.326 4.446 4.120 0.000 0.000 0.291 48 V C -0.984 175.206 176.094 0.160 0.000 1.020 48 V CA -0.867 61.541 62.300 0.181 0.000 0.848 48 V CB 1.261 33.141 31.823 0.095 0.000 0.990 48 V HN 0.548 nan 8.190 nan 0.000 0.430 49 F N 6.026 125.872 119.950 -0.173 0.000 2.508 49 F HA 0.829 5.357 4.527 0.000 0.000 0.325 49 F C -0.213 175.555 175.800 -0.054 0.000 1.090 49 F CA -0.986 56.888 58.000 -0.210 0.000 0.945 49 F CB 1.546 40.155 39.000 -0.651 0.000 1.156 49 F HN 0.391 nan 8.300 nan 0.000 0.463 50 R N 4.108 124.296 120.500 -0.519 0.000 2.626 50 R HA 0.535 4.875 4.340 0.000 0.000 0.274 50 R C -1.873 174.089 176.300 -0.564 0.000 1.031 50 R CA -1.169 54.598 56.100 -0.555 0.000 0.898 50 R CB 2.361 32.485 30.300 -0.293 0.000 1.222 50 R HN 0.470 nan 8.270 nan 0.000 0.455 51 V N 2.179 121.821 119.914 -0.452 0.000 2.353 51 V HA 0.054 4.174 4.120 0.000 0.000 0.264 51 V C 0.549 176.362 176.094 -0.469 0.000 1.049 51 V CA -0.381 61.793 62.300 -0.209 0.000 0.896 51 V CB 0.702 32.554 31.823 0.049 0.000 1.025 51 V HN 1.050 nan 8.190 nan 0.000 0.475 52 c N 4.784 123.084 118.600 -0.502 0.000 4.356 52 c HA -0.124 4.446 4.570 0.000 0.000 0.296 52 c C 0.760 174.093 174.090 -1.263 0.000 1.424 52 c CA 0.380 56.139 56.329 -0.950 0.000 2.000 52 c CB -2.534 39.260 42.510 -1.194 0.000 1.262 52 c HN 0.877 nan 8.230 nan 0.000 0.789 53 R N -0.116 119.687 120.500 -1.162 0.000 2.707 53 R HA 0.518 4.858 4.340 0.000 0.000 0.272 53 R C -0.400 175.547 176.300 -0.589 0.000 1.011 53 R CA -0.814 54.755 56.100 -0.884 0.000 0.893 53 R CB 0.848 30.869 30.300 -0.464 0.000 1.233 53 R HN 0.351 nan 8.270 nan 0.000 0.464 54 E N 1.042 121.113 120.200 -0.214 0.000 2.480 54 E HA 0.126 4.476 4.350 0.000 0.000 0.258 54 E C 0.131 176.724 176.600 -0.011 0.000 0.984 54 E CA 0.516 56.979 56.400 0.105 0.000 0.930 54 E CB 0.816 30.570 29.700 0.090 0.000 0.936 54 E HN 0.635 nan 8.360 nan 0.000 0.466 55 A N 3.997 126.835 122.820 0.030 0.000 2.229 55 A HA 0.348 4.668 4.320 0.000 0.000 0.211 55 A C 1.081 178.668 177.584 0.005 0.000 1.193 55 A CA 0.441 52.479 52.037 0.001 0.000 0.879 55 A CB 0.036 19.061 19.000 0.042 0.000 0.911 55 A HN 0.616 nan 8.150 nan 0.000 0.492 56 G N -1.547 107.258 108.800 0.009 0.000 2.537 56 G HA2 0.429 4.389 3.960 0.000 0.000 0.273 56 G HA3 0.429 4.389 3.960 0.000 0.000 0.273 56 G C 0.256 175.123 174.900 -0.055 0.000 1.189 56 G CA -0.172 44.925 45.100 -0.006 0.000 0.881 56 G HN 0.084 nan 8.290 nan 0.000 0.535 57 Q N -0.958 118.784 119.800 -0.096 0.000 2.402 57 Q HA 0.074 4.414 4.340 0.000 0.000 0.231 57 Q C 0.545 176.250 176.000 -0.492 0.000 0.888 57 Q CA 0.629 56.270 55.803 -0.270 0.000 0.938 57 Q CB 0.637 29.201 28.738 -0.291 0.000 1.086 57 Q HN 0.731 nan 8.270 nan 0.000 0.543 58 H N -0.353 118.710 119.070 -0.011 0.000 2.750 58 H HA 0.311 4.867 4.556 0.000 0.000 0.252 58 H C -0.372 174.946 175.328 -0.017 0.000 1.176 58 H CA 0.022 56.062 56.048 -0.014 0.000 0.987 58 H CB 0.808 30.562 29.762 -0.013 0.000 1.810 58 H HN 0.025 nan 8.280 nan 0.000 0.630 59 S N 0.145 115.867 115.700 0.038 0.000 2.720 59 S HA 0.443 4.913 4.470 0.000 0.000 0.278 59 S C -0.402 174.185 174.600 -0.022 0.000 1.172 59 S CA -0.753 57.453 58.200 0.010 0.000 1.019 59 S CB 2.113 65.320 63.200 0.012 0.000 1.049 59 S HN 0.022 nan 8.310 nan 0.000 0.483 60 S N 1.977 117.654 115.700 -0.039 0.000 2.537 60 S HA 0.690 5.160 4.470 0.000 0.000 0.275 60 S C 1.329 175.852 174.600 -0.130 0.000 1.272 60 S CA 0.200 58.364 58.200 -0.060 0.000 1.050 60 S CB 0.825 63.993 63.200 -0.054 0.000 0.961 60 S HN 2.026 nan 8.310 nan 0.000 0.496 61 G N 1.482 110.173 108.800 -0.182 0.000 2.175 61 G HA2 -0.159 3.801 3.960 0.000 0.000 0.244 61 G HA3 -0.159 3.801 3.960 0.000 0.000 0.244 61 G C 0.182 174.778 174.900 -0.507 0.000 0.982 61 G CA -0.219 44.577 45.100 -0.506 0.000 0.641 61 G HN 1.173 nan 8.290 nan 0.000 0.527 62 A N 0.396 123.118 122.820 -0.162 0.000 2.409 62 A HA 0.678 4.998 4.320 0.000 0.000 0.267 62 A C 1.514 179.141 177.584 0.071 0.000 1.127 62 A CA 1.235 53.229 52.037 -0.072 0.000 0.795 62 A CB 0.820 19.811 19.000 -0.017 0.000 1.061 62 A HN 1.437 nan 8.150 nan 0.000 0.502 63 G N 1.152 109.944 108.800 -0.014 0.000 2.719 63 G HA2 0.395 4.355 3.960 0.000 0.000 0.211 63 G HA3 0.395 4.355 3.960 0.000 0.000 0.211 63 G C 0.146 175.224 174.900 0.297 0.000 1.140 63 G CA 0.299 45.375 45.100 -0.040 0.000 0.790 63 G HN 0.696 nan 8.290 nan 0.000 0.529 64 L N 1.157 122.531 121.223 0.252 0.000 2.562 64 L HA 0.563 4.903 4.340 0.000 0.000 0.266 64 L C -1.063 175.880 176.870 0.122 0.000 0.949 64 L CA -1.042 53.939 54.840 0.235 0.000 0.879 64 L CB 2.273 44.450 42.059 0.197 0.000 1.278 64 L HN 0.000 nan 8.230 nan 0.000 0.404 65 V N 1.508 121.499 119.914 0.128 0.000 2.864 65 V HA 0.620 4.740 4.120 0.000 0.000 0.314 65 V C -0.985 175.196 176.094 0.145 0.000 1.073 65 V CA -0.587 61.772 62.300 0.098 0.000 0.956 65 V CB 1.810 33.673 31.823 0.067 0.000 1.023 65 V HN 0.901 nan 8.190 nan 0.000 0.435 66 Q N 2.613 122.465 119.800 0.086 0.000 2.333 66 Q HA 0.653 4.993 4.340 0.000 0.000 0.268 66 Q C -1.560 174.451 176.000 0.017 0.000 1.007 66 Q CA -0.676 55.125 55.803 -0.003 0.000 0.810 66 Q CB 1.776 30.554 28.738 0.067 0.000 1.264 66 Q HN 0.888 nan 8.270 nan 0.000 0.452 67 I N 3.527 124.083 120.570 -0.023 0.000 2.355 67 I HA 0.227 4.397 4.170 0.000 0.000 0.288 67 I C -0.206 175.852 176.117 -0.097 0.000 0.999 67 I CA -0.643 60.648 61.300 -0.016 0.000 1.163 67 I CB 1.857 39.852 38.000 -0.008 0.000 1.316 67 I HN 0.552 nan 8.210 nan 0.000 0.454 68 Q N 6.299 125.997 119.800 -0.171 0.000 2.307 68 Q HA 0.161 4.501 4.340 0.000 0.000 0.259 68 Q C 0.519 176.322 176.000 -0.330 0.000 0.998 68 Q CA -0.209 55.272 55.803 -0.537 0.000 0.923 68 Q CB 0.982 29.485 28.738 -0.391 0.000 1.196 68 Q HN 0.570 nan 8.270 nan 0.000 0.416 69 K N 1.363 121.559 120.400 -0.339 0.000 2.148 69 K HA -0.147 4.173 4.320 0.000 0.000 0.204 69 K C 2.056 178.574 176.600 -0.138 0.000 1.050 69 K CA 1.463 57.645 56.287 -0.174 0.000 0.942 69 K CB 0.092 32.517 32.500 -0.126 0.000 0.724 69 K HN 0.680 nan 8.250 nan 0.000 0.446 70 S N 2.192 117.790 115.700 -0.169 0.000 2.368 70 S HA -0.165 4.305 4.470 0.000 0.000 0.225 70 S C 1.567 176.118 174.600 -0.080 0.000 1.030 70 S CA 1.614 59.751 58.200 -0.105 0.000 0.999 70 S CB -0.387 62.754 63.200 -0.098 0.000 0.844 70 S HN 0.423 nan 8.310 nan 0.000 0.459 71 N N 0.149 118.794 118.700 -0.091 0.000 2.184 71 N HA 0.306 5.046 4.740 0.000 0.000 0.206 71 N C 1.204 176.674 175.510 -0.065 0.000 1.151 71 N CA 0.494 53.505 53.050 -0.065 0.000 0.878 71 N CB -0.245 38.211 38.487 -0.051 0.000 1.014 71 N HN 0.656 nan 8.380 nan 0.000 0.512 72 G N 0.652 109.407 108.800 -0.075 0.000 2.168 72 G HA2 -0.405 3.555 3.960 0.000 0.000 0.263 72 G HA3 -0.405 3.555 3.960 0.000 0.000 0.263 72 G C -0.071 174.803 174.900 -0.043 0.000 0.977 72 G CA 0.501 45.570 45.100 -0.053 0.000 0.659 72 G HN 0.681 nan 8.290 nan 0.000 0.533 73 K N 0.945 121.315 120.400 -0.050 0.000 2.436 73 K HA 0.276 4.596 4.320 0.000 0.000 0.282 73 K C 0.269 176.873 176.600 0.007 0.000 1.044 73 K CA 0.104 56.378 56.287 -0.022 0.000 1.028 73 K CB 0.189 32.685 32.500 -0.006 0.000 0.919 73 K HN 0.405 nan 8.250 nan 0.000 0.474 74 E N 3.344 123.559 120.200 0.025 0.000 2.134 74 E HA 0.136 4.486 4.350 0.000 0.000 0.278 74 E C -1.265 175.359 176.600 0.039 0.000 0.959 74 E CA -0.577 55.850 56.400 0.046 0.000 0.783 74 E CB 1.217 30.966 29.700 0.083 0.000 1.095 74 E HN 0.484 nan 8.360 nan 0.000 0.399 75 T N 3.539 118.117 114.554 0.040 0.000 2.779 75 T HA 0.259 4.609 4.350 0.000 0.000 0.280 75 T C -0.520 174.176 174.700 -0.007 0.000 0.987 75 T CA -0.609 61.504 62.100 0.022 0.000 0.966 75 T CB 1.242 70.138 68.868 0.046 0.000 0.933 75 T HN 0.237 nan 8.240 nan 0.000 0.442 76 V N 4.805 124.701 119.914 -0.031 0.000 2.427 76 V HA 0.092 4.212 4.120 0.000 0.000 0.268 76 V C 1.236 177.271 176.094 -0.098 0.000 1.046 76 V CA -0.034 62.239 62.300 -0.046 0.000 0.970 76 V CB 0.956 32.748 31.823 -0.051 0.000 1.001 76 V HN 0.837 nan 8.190 nan 0.000 0.476 77 V N 3.913 123.765 119.914 -0.104 0.000 2.825 77 V HA 0.374 4.494 4.120 0.000 0.000 0.246 77 V C 1.084 177.140 176.094 -0.063 0.000 1.068 77 V CA 1.354 63.529 62.300 -0.208 0.000 1.088 77 V CB 0.059 31.712 31.823 -0.283 0.000 0.733 77 V HN 0.969 nan 8.190 nan 0.000 0.468 78 G N -0.272 108.544 108.800 0.027 0.000 2.732 78 G HA2 0.586 4.546 3.960 0.000 0.000 0.296 78 G HA3 0.586 4.546 3.960 0.000 0.000 0.296 78 G C -1.379 173.526 174.900 0.009 0.000 1.448 78 G CA -0.874 44.288 45.100 0.103 0.000 0.911 78 G HN 0.068 nan 8.290 nan 0.000 0.528 79 R N 0.608 121.064 120.500 -0.074 0.000 2.393 79 R HA 0.350 4.690 4.340 0.000 0.000 0.310 79 R C 0.733 176.797 176.300 -0.393 0.000 0.968 79 R CA -0.887 55.037 56.100 -0.294 0.000 0.867 79 R CB 1.270 31.399 30.300 -0.284 0.000 1.124 79 R HN 0.618 nan 8.270 nan 0.000 0.450 80 F N 1.254 120.839 119.950 -0.609 0.000 2.771 80 F HA -0.027 4.500 4.527 0.000 0.000 0.299 80 F C 1.328 177.000 175.800 -0.214 0.000 1.177 80 F CA 0.033 57.660 58.000 -0.621 0.000 1.450 80 F CB -0.252 38.339 39.000 -0.682 0.000 1.114 80 F HN 0.439 nan 8.300 nan 0.000 0.587 81 N N 1.246 119.752 118.700 -0.322 0.000 2.398 81 N HA -0.083 4.657 4.740 0.000 0.000 0.188 81 N C -0.308 175.170 175.510 -0.052 0.000 1.122 81 N CA 0.359 53.306 53.050 -0.172 0.000 0.866 81 N CB -0.276 38.047 38.487 -0.274 0.000 0.970 81 N HN 0.592 nan 8.380 nan 0.000 0.462 82 E N 0.685 120.880 120.200 -0.008 0.000 3.651 82 E HA 0.194 4.544 4.350 0.000 0.000 0.220 82 E C -0.975 175.713 176.600 0.146 0.000 1.222 82 E CA -0.290 56.143 56.400 0.054 0.000 1.114 82 E CB 0.928 30.652 29.700 0.040 0.000 1.278 82 E HN 0.089 nan 8.360 nan 0.000 0.412 83 T N 1.288 115.941 114.554 0.165 0.000 2.875 83 T HA 0.341 4.691 4.350 0.000 0.000 0.284 83 T C -0.125 174.633 174.700 0.097 0.000 0.995 83 T CA -0.409 61.824 62.100 0.222 0.000 1.060 83 T CB 1.625 70.654 68.868 0.269 0.000 0.967 83 T HN 0.174 nan 8.240 nan 0.000 0.476 84 Q N 1.552 121.381 119.800 0.049 0.000 2.359 84 Q HA 0.694 5.034 4.340 0.000 0.000 0.274 84 Q C -1.380 174.466 176.000 -0.256 0.000 1.074 84 Q CA -0.720 55.015 55.803 -0.113 0.000 0.810 84 Q CB 3.163 31.910 28.738 0.016 0.000 1.342 84 Q HN 0.600 nan 8.270 nan 0.000 0.427 85 I N 1.800 122.014 120.570 -0.595 0.000 2.692 85 I HA 0.535 4.705 4.170 0.000 0.000 0.293 85 I C -1.909 173.741 176.117 -0.779 0.000 1.200 85 I CA -0.629 60.398 61.300 -0.455 0.000 1.036 85 I CB 1.419 39.318 38.000 -0.167 0.000 1.258 85 I HN 0.568 nan 8.210 nan 0.000 0.421 86 F N 4.602 124.623 119.950 0.118 0.000 2.588 86 F HA 0.513 5.040 4.527 0.000 0.000 0.314 86 F C -0.453 175.385 175.800 0.063 0.000 1.069 86 F CA -0.733 57.328 58.000 0.102 0.000 0.931 86 F CB 1.872 40.966 39.000 0.157 0.000 1.260 86 F HN 0.331 nan 8.300 nan 0.000 0.465 87 Q N 1.379 121.254 119.800 0.125 0.000 2.348 87 Q HA 0.640 4.980 4.340 0.000 0.000 0.265 87 Q C -0.293 175.448 176.000 -0.432 0.000 0.998 87 Q CA -0.335 55.398 55.803 -0.116 0.000 0.831 87 Q CB 1.632 30.320 28.738 -0.084 0.000 1.251 87 Q HN 0.841 nan 8.270 nan 0.000 0.456 88 G N 0.853 108.982 108.800 -1.118 0.000 2.583 88 G HA2 0.267 4.227 3.960 0.000 0.000 0.280 88 G HA3 0.267 4.227 3.960 0.000 0.000 0.280 88 G C 0.602 174.894 174.900 -1.014 0.000 1.376 88 G CA -0.103 43.957 45.100 -1.734 0.000 1.043 88 G HN 0.770 nan 8.290 nan 0.000 0.538 89 S N -0.842 114.398 115.700 -0.767 0.000 2.399 89 S HA -0.127 4.344 4.470 0.000 0.000 0.231 89 S C 1.049 175.481 174.600 -0.279 0.000 1.022 89 S CA 1.591 59.587 58.200 -0.340 0.000 0.983 89 S CB -0.277 62.851 63.200 -0.120 0.000 0.803 89 S HN 0.747 nan 8.310 nan 0.000 0.480 90 N N 0.016 118.502 118.700 -0.356 0.000 2.453 90 N HA 0.272 5.012 4.740 0.000 0.000 0.267 90 N C -0.557 174.996 175.510 0.071 0.000 1.482 90 N CA -0.790 52.213 53.050 -0.077 0.000 0.841 90 N CB -0.045 38.487 38.487 0.075 0.000 1.408 90 N HN 0.739 nan 8.380 nan 0.000 0.490 91 W N -0.623 120.694 121.300 0.028 0.000 2.989 91 W HA 0.597 5.257 4.660 0.000 0.000 0.344 91 W C -2.057 174.489 176.519 0.046 0.000 1.233 91 W CA -0.986 56.379 57.345 0.032 0.000 1.187 91 W CB 0.463 29.941 29.460 0.030 0.000 1.443 91 W HN -0.260 nan 8.180 nan 0.000 0.573 92 I N 2.476 123.320 120.570 0.455 0.000 2.533 92 I HA 0.360 4.530 4.170 0.000 0.000 0.290 92 I C -0.527 175.848 176.117 0.431 0.000 1.056 92 I CA -1.064 60.448 61.300 0.354 0.000 1.057 92 I CB 2.477 40.579 38.000 0.169 0.000 1.240 92 I HN 0.378 nan 8.210 nan 0.000 0.423 93 M N 7.291 127.172 119.600 0.469 0.000 2.101 93 M HA 0.461 4.941 4.480 0.000 0.000 0.340 93 M C -1.863 174.554 176.300 0.195 0.000 1.057 93 M CA -0.782 54.710 55.300 0.321 0.000 0.984 93 M CB 1.467 34.306 32.600 0.398 0.000 1.560 93 M HN 0.467 nan 8.290 nan 0.000 0.435 94 L N 7.081 128.342 121.223 0.064 0.000 2.317 94 L HA 0.705 5.045 4.340 0.000 0.000 0.281 94 L C -1.558 175.245 176.870 -0.112 0.000 1.024 94 L CA -0.224 54.590 54.840 -0.043 0.000 0.810 94 L CB 1.451 43.459 42.059 -0.086 0.000 1.240 94 L HN 0.742 nan 8.230 nan 0.000 0.427 95 I N 5.189 125.702 120.570 -0.095 0.000 2.533 95 I HA 0.340 4.510 4.170 0.000 0.000 0.290 95 I C -1.331 174.814 176.117 0.047 0.000 1.056 95 I CA -0.509 60.776 61.300 -0.024 0.000 1.057 95 I CB 1.845 39.924 38.000 0.131 0.000 1.240 95 I HN 0.526 nan 8.210 nan 0.000 0.423 96 Y N 5.335 125.701 120.300 0.109 0.000 2.328 96 Y HA 0.457 5.007 4.550 0.000 0.000 0.336 96 Y C 0.147 176.093 175.900 0.078 0.000 0.960 96 Y CA -1.001 57.158 58.100 0.098 0.000 1.134 96 Y CB 1.930 40.457 38.460 0.112 0.000 1.166 96 Y HN 0.457 nan 8.280 nan 0.000 0.464 97 K N 0.629 121.164 120.400 0.225 0.000 2.502 97 K HA 0.558 4.878 4.320 0.000 0.000 0.252 97 K C 0.587 177.233 176.600 0.076 0.000 1.043 97 K CA -0.369 56.003 56.287 0.140 0.000 0.999 97 K CB 0.954 33.528 32.500 0.122 0.000 1.343 97 K HN 0.837 nan 8.250 nan 0.000 0.513 98 G N 0.227 109.055 108.800 0.047 0.000 2.221 98 G HA2 -0.225 3.735 3.960 0.000 0.000 0.265 98 G HA3 -0.225 3.735 3.960 0.000 0.000 0.265 98 G C 0.335 175.221 174.900 -0.023 0.000 1.041 98 G CA 0.189 45.291 45.100 0.003 0.000 0.807 98 G HN 0.740 nan 8.290 nan 0.000 0.502 99 G N -0.956 107.833 108.800 -0.019 0.000 2.563 99 G HA2 0.503 4.463 3.960 0.000 0.000 0.283 99 G HA3 0.503 4.463 3.960 0.000 0.000 0.283 99 G C -0.103 174.750 174.900 -0.077 0.000 1.309 99 G CA -0.206 44.859 45.100 -0.059 0.000 1.022 99 G HN 0.239 nan 8.290 nan 0.000 0.501 100 D N 0.486 120.826 120.400 -0.100 0.000 2.414 100 D HA 0.135 4.775 4.640 0.000 0.000 0.242 100 D C 0.630 176.855 176.300 -0.126 0.000 1.129 100 D CA 0.427 54.374 54.000 -0.087 0.000 0.885 100 D CB 0.887 41.645 40.800 -0.069 0.000 1.198 100 D HN 0.326 nan 8.370 nan 0.000 0.437 101 E N 0.828 120.989 120.200 -0.064 0.000 2.398 101 E HA -0.038 4.312 4.350 0.000 0.000 0.263 101 E C 0.508 177.087 176.600 -0.034 0.000 1.046 101 E CA -0.052 56.328 56.400 -0.033 0.000 0.908 101 E CB 0.566 30.283 29.700 0.029 0.000 0.963 101 E HN 0.432 nan 8.360 nan 0.000 0.431 102 Y N 1.153 121.480 120.300 0.046 0.000 2.133 102 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 102 Y C 0.811 176.718 175.900 0.012 0.000 1.134 102 Y CA 1.316 59.434 58.100 0.031 0.000 1.133 102 Y CB 0.126 38.576 38.460 -0.016 0.000 0.987 102 Y HN 0.523 nan 8.280 nan 0.000 0.502 103 D N 0.464 120.973 120.400 0.181 0.000 2.772 103 D HA -0.180 4.460 4.640 0.000 0.000 0.233 103 D C -0.695 175.657 176.300 0.085 0.000 1.143 103 D CA 1.152 55.213 54.000 0.101 0.000 0.700 103 D CB -1.571 39.275 40.800 0.076 0.000 1.076 103 D HN 0.592 nan 8.370 nan 0.000 0.430 104 N N -1.483 117.255 118.700 0.063 0.000 3.600 104 N HA 0.200 4.940 4.740 0.000 0.000 0.348 104 N C 1.170 176.661 175.510 -0.032 0.000 1.649 104 N CA 0.115 53.185 53.050 0.034 0.000 0.710 104 N CB -0.305 38.212 38.487 0.050 0.000 2.380 104 N HN 0.073 nan 8.380 nan 0.000 0.631 105 H N -1.431 117.644 119.070 0.008 0.000 2.460 105 H HA 0.058 4.614 4.556 0.000 0.000 0.297 105 H C 1.021 176.308 175.328 -0.068 0.000 1.103 105 H CA 1.804 57.836 56.048 -0.026 0.000 1.292 105 H CB -0.853 28.889 29.762 -0.034 0.000 1.376 105 H HN 0.444 nan 8.280 nan 0.000 0.531 106 c N 0.532 118.743 118.600 -0.648 0.000 2.481 106 c HA 0.501 5.071 4.570 0.000 0.000 0.275 106 c C 1.679 175.619 174.090 -0.251 0.000 1.419 106 c CA 0.655 56.656 56.329 -0.546 0.000 1.773 106 c CB -1.275 40.603 42.510 -1.053 0.000 1.862 106 c HN 1.136 nan 8.230 nan 0.000 0.530 107 G N 0.075 108.803 108.800 -0.119 0.000 2.396 107 G HA2 -0.079 3.881 3.960 0.000 0.000 0.254 107 G HA3 -0.079 3.881 3.960 0.000 0.000 0.254 107 G C -0.116 174.824 174.900 0.066 0.000 1.248 107 G CA -0.462 44.631 45.100 -0.012 0.000 1.033 107 G HN 0.281 nan 8.290 nan 0.000 0.502 108 R N 0.800 121.348 120.500 0.080 0.000 2.509 108 R HA 0.228 4.568 4.340 0.000 0.000 0.300 108 R C 0.896 177.267 176.300 0.119 0.000 0.985 108 R CA 0.396 56.555 56.100 0.098 0.000 1.092 108 R CB 0.467 30.804 30.300 0.061 0.000 1.237 108 R HN 0.767 nan 8.270 nan 0.000 0.546 109 E N 1.433 121.730 120.200 0.162 0.000 2.408 109 E HA 0.018 4.369 4.350 0.000 0.000 0.259 109 E C -0.700 176.005 176.600 0.174 0.000 1.110 109 E CA -0.280 56.218 56.400 0.164 0.000 0.929 109 E CB 0.678 30.487 29.700 0.182 0.000 0.971 109 E HN 0.012 nan 8.360 nan 0.000 0.438 110 Q N 1.421 121.282 119.800 0.102 0.000 2.327 110 Q HA 0.175 4.515 4.340 0.000 0.000 0.254 110 Q C -0.160 175.852 176.000 0.020 0.000 0.952 110 Q CA -0.264 55.556 55.803 0.029 0.000 0.884 110 Q CB 1.027 29.780 28.738 0.025 0.000 1.224 110 Q HN 0.346 nan 8.270 nan 0.000 0.422 111 R N 1.482 121.890 120.500 -0.153 0.000 2.738 111 R HA 0.259 4.599 4.340 0.000 0.000 0.268 111 R C -0.139 176.191 176.300 0.049 0.000 1.062 111 R CA 0.305 56.316 56.100 -0.148 0.000 1.158 111 R CB 0.533 30.635 30.300 -0.329 0.000 1.046 111 R HN 0.470 nan 8.270 nan 0.000 0.493 112 R N -0.134 120.468 120.500 0.170 0.000 2.651 112 R HA 0.448 4.789 4.340 0.000 0.000 0.278 112 R C -1.407 175.007 176.300 0.190 0.000 1.010 112 R CA -0.795 55.414 56.100 0.182 0.000 0.896 112 R CB 2.344 32.779 30.300 0.225 0.000 1.211 112 R HN 0.622 nan 8.270 nan 0.000 0.456 113 A N 2.350 125.270 122.820 0.167 0.000 2.288 113 A HA 0.609 4.929 4.320 0.000 0.000 0.320 113 A C -0.641 176.987 177.584 0.073 0.000 1.217 113 A CA -0.574 51.561 52.037 0.163 0.000 0.840 113 A CB 1.131 20.223 19.000 0.154 0.000 1.179 113 A HN 0.368 nan 8.150 nan 0.000 0.504 114 V N 3.530 123.468 119.914 0.040 0.000 2.444 114 V HA 0.451 4.571 4.120 0.000 0.000 0.294 114 V C -0.523 175.547 176.094 -0.040 0.000 1.022 114 V CA -0.472 61.810 62.300 -0.029 0.000 0.850 114 V CB 1.589 33.378 31.823 -0.057 0.000 0.992 114 V HN 0.638 nan 8.190 nan 0.000 0.426 115 V N 5.857 125.706 119.914 -0.109 0.000 2.407 115 V HA 0.462 4.582 4.120 0.000 0.000 0.291 115 V C -0.139 175.915 176.094 -0.066 0.000 1.018 115 V CA -0.530 61.686 62.300 -0.139 0.000 0.842 115 V CB 1.621 33.190 31.823 -0.423 0.000 0.996 115 V HN 0.893 nan 8.190 nan 0.000 0.426 116 M N 7.017 126.581 119.600 -0.060 0.000 2.077 116 M HA 0.526 5.006 4.480 0.000 0.000 0.348 116 M C -0.829 175.482 176.300 0.018 0.000 1.252 116 M CA 0.164 55.438 55.300 -0.043 0.000 1.096 116 M CB 0.278 32.793 32.600 -0.143 0.000 1.568 116 M HN 0.527 nan 8.290 nan 0.000 0.456 117 I N 4.242 124.872 120.570 0.101 0.000 2.306 117 I HA 0.253 4.423 4.170 0.000 0.000 0.288 117 I C -0.080 176.142 176.117 0.175 0.000 1.036 117 I CA -0.389 60.979 61.300 0.114 0.000 1.221 117 I CB 0.745 38.812 38.000 0.113 0.000 1.385 117 I HN 0.614 nan 8.210 nan 0.000 0.472 118 S N 4.897 120.678 115.700 0.135 0.000 2.565 118 S HA 0.114 4.585 4.470 0.000 0.000 0.274 118 S C 0.001 174.678 174.600 0.128 0.000 1.309 118 S CA -0.627 57.671 58.200 0.163 0.000 1.043 118 S CB 1.122 64.389 63.200 0.110 0.000 0.939 118 S HN 0.788 nan 8.310 nan 0.000 0.504 119 c N 4.645 123.323 118.600 0.130 0.000 2.648 119 c HA 0.399 4.970 4.570 0.000 0.000 0.419 119 c C 0.035 174.163 174.090 0.063 0.000 1.352 119 c CA -0.305 56.069 56.329 0.075 0.000 1.816 119 c CB -1.047 41.494 42.510 0.051 0.000 2.598 119 c HN 0.847 nan 8.230 nan 0.000 0.598 120 N N 3.820 122.544 118.700 0.041 0.000 2.599 120 N HA 0.285 5.025 4.740 0.000 0.000 0.283 120 N C 0.233 175.729 175.510 -0.023 0.000 1.160 120 N CA -0.463 52.610 53.050 0.038 0.000 0.869 120 N CB 0.828 39.364 38.487 0.083 0.000 1.448 120 N HN 0.710 nan 8.380 nan 0.000 0.535 121 R N 0.532 120.947 120.500 -0.141 0.000 2.285 121 R HA 0.089 4.429 4.340 0.000 0.000 0.213 121 R C 0.959 177.083 176.300 -0.293 0.000 1.068 121 R CA 0.977 56.932 56.100 -0.240 0.000 1.004 121 R CB -0.217 29.881 30.300 -0.337 0.000 0.873 121 R HN 0.559 nan 8.270 nan 0.000 0.467 122 H N -1.662 117.427 119.070 0.033 0.000 2.539 122 H HA 0.214 4.770 4.556 0.000 0.000 0.269 122 H C -0.010 175.342 175.328 0.039 0.000 0.980 122 H CA 0.571 56.639 56.048 0.033 0.000 1.152 122 H CB 0.617 30.398 29.762 0.032 0.000 1.407 122 H HN -0.019 nan 8.280 nan 0.000 0.564 123 T N -0.119 114.503 114.554 0.113 0.000 3.012 123 T HA 0.186 4.536 4.350 0.000 0.000 0.330 123 T C 0.739 175.487 174.700 0.080 0.000 1.321 123 T CA -0.635 61.526 62.100 0.102 0.000 1.067 123 T CB 1.371 70.310 68.868 0.119 0.000 1.235 123 T HN 0.092 nan 8.240 nan 0.000 0.479 124 L N 2.824 124.096 121.223 0.081 0.000 2.093 124 L HA 0.498 4.838 4.340 0.000 0.000 0.208 124 L C 0.663 177.600 176.870 0.113 0.000 1.085 124 L CA 1.369 56.255 54.840 0.077 0.000 0.755 124 L CB -0.175 41.927 42.059 0.072 0.000 0.904 124 L HN 0.853 nan 8.230 nan 0.000 0.435 125 A N -0.746 122.168 122.820 0.157 0.000 2.547 125 A HA 0.521 4.841 4.320 0.000 0.000 0.300 125 A C -1.691 176.053 177.584 0.266 0.000 1.061 125 A CA -0.616 51.546 52.037 0.209 0.000 0.808 125 A CB 1.060 20.284 19.000 0.373 0.000 1.304 125 A HN 0.161 nan 8.150 nan 0.000 0.393 126 D N 0.614 121.137 120.400 0.205 0.000 2.725 126 D HA 0.428 5.068 4.640 0.000 0.000 0.292 126 D C -0.447 175.972 176.300 0.199 0.000 1.288 126 D CA 0.277 54.415 54.000 0.230 0.000 0.784 126 D CB 0.726 41.629 40.800 0.172 0.000 1.308 126 D HN 0.767 nan 8.370 nan 0.000 0.429 127 N N 0.052 118.877 118.700 0.207 0.000 2.727 127 N HA -0.253 4.487 4.740 0.000 0.000 0.251 127 N C -1.003 174.619 175.510 0.187 0.000 1.040 127 N CA 0.371 53.522 53.050 0.168 0.000 0.712 127 N CB -1.326 37.226 38.487 0.107 0.000 0.912 127 N HN 0.265 nan 8.380 nan 0.000 0.545 128 F N 2.505 122.527 119.950 0.120 0.000 2.438 128 F HA 0.363 4.890 4.527 0.000 0.000 0.356 128 F C 0.453 176.333 175.800 0.133 0.000 1.099 128 F CA -0.410 57.654 58.000 0.105 0.000 1.185 128 F CB 0.502 39.608 39.000 0.177 0.000 1.115 128 F HN 0.284 nan 8.300 nan 0.000 0.526 129 N N 6.010 124.324 118.700 -0.643 0.000 2.935 129 N HA 0.323 5.063 4.740 0.000 0.000 0.248 129 N C -3.590 171.650 175.510 -0.450 0.000 1.276 129 N CA -1.675 51.083 53.050 -0.488 0.000 0.906 129 N CB 2.275 40.669 38.487 -0.155 0.000 1.564 129 N HN 0.157 nan 8.380 nan 0.000 0.500 130 P HA 0.119 nan 4.420 nan 0.000 0.274 130 P C 0.092 177.149 177.300 -0.406 0.000 1.231 130 P CA -0.289 62.495 63.100 -0.527 0.000 0.790 130 P CB 1.942 33.305 31.700 -0.562 0.000 0.951 131 V N 0.142 119.762 119.914 -0.489 0.000 3.250 131 V HA 0.118 4.238 4.120 0.000 0.000 0.240 131 V C 1.075 176.988 176.094 -0.301 0.000 1.275 131 V CA 0.845 62.956 62.300 -0.315 0.000 1.206 131 V CB 0.538 32.200 31.823 -0.268 0.000 0.976 131 V HN 0.662 nan 8.190 nan 0.000 0.467 132 S N 0.493 115.931 115.700 -0.437 0.000 2.548 132 S HA 0.720 5.190 4.470 0.000 0.000 0.286 132 S C -1.318 172.965 174.600 -0.528 0.000 1.098 132 S CA -0.441 57.544 58.200 -0.359 0.000 0.930 132 S CB 1.553 64.617 63.200 -0.228 0.000 1.070 132 S HN 0.653 nan 8.310 nan 0.000 0.480 133 E N 1.300 121.245 120.200 -0.424 0.000 2.409 133 E HA 0.393 4.743 4.350 0.000 0.000 0.280 133 E C -1.803 174.519 176.600 -0.462 0.000 1.079 133 E CA -0.884 55.185 56.400 -0.551 0.000 0.840 133 E CB 0.907 30.468 29.700 -0.233 0.000 1.309 133 E HN 0.344 nan 8.360 nan 0.000 0.447 134 E N 1.607 121.445 120.200 -0.603 0.000 2.183 134 E HA 0.306 4.656 4.350 0.000 0.000 0.250 134 E C -1.329 175.283 176.600 0.020 0.000 0.901 134 E CA -0.490 55.808 56.400 -0.171 0.000 0.741 134 E CB 0.801 30.524 29.700 0.039 0.000 1.182 134 E HN 0.477 nan 8.360 nan 0.000 0.425 135 R N 3.747 124.210 120.500 -0.061 0.000 2.549 135 R HA 0.476 4.816 4.340 0.000 0.000 0.291 135 R C 0.426 176.588 176.300 -0.231 0.000 1.164 135 R CA 0.301 56.257 56.100 -0.240 0.000 0.973 135 R CB 0.403 30.518 30.300 -0.309 0.000 1.210 135 R HN 0.643 nan 8.270 nan 0.000 0.422 136 G N 4.373 113.083 108.800 -0.149 0.000 2.651 136 G HA2 -0.437 3.523 3.960 0.000 0.000 0.315 136 G HA3 -0.437 3.523 3.960 0.000 0.000 0.315 136 G C 0.536 175.439 174.900 0.005 0.000 1.258 136 G CA 0.662 45.764 45.100 0.003 0.000 1.002 136 G HN 0.681 nan 8.290 nan 0.000 0.551 137 K N -0.057 120.345 120.400 0.004 0.000 2.283 137 K HA 0.138 4.458 4.320 0.000 0.000 0.202 137 K C 1.099 177.679 176.600 -0.034 0.000 1.048 137 K CA 0.859 57.139 56.287 -0.012 0.000 0.948 137 K CB -0.044 32.454 32.500 -0.005 0.000 0.742 137 K HN 0.269 nan 8.250 nan 0.000 0.458 138 V N 3.104 122.992 119.914 -0.043 0.000 2.397 138 V HA -0.007 4.113 4.120 0.000 0.000 0.262 138 V C 0.071 176.135 176.094 -0.049 0.000 1.047 138 V CA 0.353 62.617 62.300 -0.058 0.000 1.003 138 V CB 0.484 32.261 31.823 -0.076 0.000 1.037 138 V HN 0.227 nan 8.190 nan 0.000 0.480 139 Q N 3.087 122.861 119.800 -0.043 0.000 2.965 139 Q HA 0.283 4.623 4.340 0.000 0.000 0.288 139 Q C -0.338 175.663 176.000 0.002 0.000 0.974 139 Q CA -0.420 55.392 55.803 0.014 0.000 0.849 139 Q CB 0.963 29.677 28.738 -0.040 0.000 1.280 139 Q HN 0.667 nan 8.270 nan 0.000 0.441 140 D N -0.134 120.231 120.400 -0.058 0.000 2.348 140 D HA 0.006 4.646 4.640 0.000 0.000 0.211 140 D C 0.447 176.708 176.300 -0.064 0.000 0.998 140 D CA 0.152 54.118 54.000 -0.057 0.000 0.873 140 D CB 0.241 41.005 40.800 -0.060 0.000 0.925 140 D HN 0.481 nan 8.370 nan 0.000 0.524 141 c N 0.687 119.202 118.600 -0.142 0.000 4.365 141 c HA -0.229 4.341 4.570 0.000 0.000 0.299 141 c C 0.155 174.227 174.090 -0.030 0.000 1.409 141 c CA 0.055 56.194 56.329 -0.316 0.000 2.007 141 c CB -2.894 39.393 42.510 -0.373 0.000 1.264 141 c HN 0.455 nan 8.230 nan 0.000 0.777 142 F N -1.135 118.668 119.950 -0.245 0.000 2.635 142 F HA 0.577 5.105 4.527 0.000 0.000 0.314 142 F C -0.999 174.591 175.800 -0.350 0.000 1.119 142 F CA -0.907 57.005 58.000 -0.147 0.000 1.000 142 F CB 0.988 39.908 39.000 -0.133 0.000 1.278 142 F HN 0.058 nan 8.300 nan 0.000 0.446 143 Y N 6.776 126.748 120.300 -0.547 0.000 2.388 143 Y HA 0.590 5.140 4.550 0.000 0.000 0.328 143 Y C -1.056 174.201 175.900 -1.071 0.000 0.963 143 Y CA -0.830 56.867 58.100 -0.671 0.000 1.240 143 Y CB 1.705 40.057 38.460 -0.181 0.000 1.118 143 Y HN 0.486 nan 8.280 nan 0.000 0.484 144 L N 5.045 125.596 121.223 -1.120 0.000 2.356 144 L HA 0.719 5.059 4.340 0.000 0.000 0.277 144 L C -1.788 174.512 176.870 -0.951 0.000 0.996 144 L CA -0.771 53.544 54.840 -0.875 0.000 0.822 144 L CB 0.495 42.163 42.059 -0.652 0.000 1.256 144 L HN 0.319 nan 8.230 nan 0.000 0.413 145 F N 2.266 121.993 119.950 -0.372 0.000 2.598 145 F HA 0.709 5.236 4.527 0.000 0.000 0.327 145 F C -0.022 175.589 175.800 -0.316 0.000 1.057 145 F CA -0.566 57.184 58.000 -0.416 0.000 0.957 145 F CB 1.879 40.601 39.000 -0.463 0.000 1.278 145 F HN 0.568 nan 8.300 nan 0.000 0.484 146 E N 1.675 121.799 120.200 -0.128 0.000 2.369 146 E HA 0.796 5.146 4.350 0.000 0.000 0.270 146 E C -1.260 175.334 176.600 -0.010 0.000 0.909 146 E CA -1.123 55.231 56.400 -0.077 0.000 0.775 146 E CB 3.257 32.898 29.700 -0.098 0.000 1.270 146 E HN 0.749 nan 8.360 nan 0.000 0.445 147 M N 0.252 119.875 119.600 0.037 0.000 2.694 147 M HA 0.503 4.983 4.480 0.000 0.000 0.276 147 M C -2.242 174.094 176.300 0.060 0.000 1.167 147 M CA -0.896 54.452 55.300 0.079 0.000 0.849 147 M CB 2.408 35.072 32.600 0.107 0.000 1.705 147 M HN 0.309 nan 8.290 nan 0.000 0.504 148 D N 1.615 122.058 120.400 0.071 0.000 2.198 148 D HA 0.779 5.419 4.640 0.000 0.000 0.247 148 D C -1.310 175.032 176.300 0.070 0.000 1.010 148 D CA 0.077 54.122 54.000 0.075 0.000 0.880 148 D CB 2.162 43.014 40.800 0.087 0.000 1.209 148 D HN 0.674 nan 8.370 nan 0.000 0.451 149 S N -0.680 115.061 115.700 0.068 0.000 2.560 149 S HA 0.177 4.648 4.470 0.000 0.000 0.283 149 S C 0.635 175.263 174.600 0.046 0.000 1.141 149 S CA -0.462 57.775 58.200 0.061 0.000 0.902 149 S CB 0.928 64.160 63.200 0.054 0.000 1.104 149 S HN 0.295 nan 8.310 nan 0.000 0.454 150 S N 3.793 119.513 115.700 0.032 0.000 2.453 150 S HA -0.024 4.446 4.470 0.000 0.000 0.231 150 S C 1.490 176.092 174.600 0.005 0.000 1.005 150 S CA 0.647 58.851 58.200 0.006 0.000 0.949 150 S CB -0.448 62.747 63.200 -0.008 0.000 0.774 150 S HN 0.588 nan 8.310 nan 0.000 0.510 151 L N 1.316 122.548 121.223 0.015 0.000 2.465 151 L HA 0.300 4.640 4.340 0.000 0.000 0.224 151 L C 2.407 179.286 176.870 0.015 0.000 1.145 151 L CA 0.839 55.685 54.840 0.008 0.000 0.834 151 L CB -1.121 40.945 42.059 0.011 0.000 0.944 151 L HN 0.498 nan 8.230 nan 0.000 0.451 152 A N -2.266 120.572 122.820 0.029 0.000 2.275 152 A HA 0.101 4.421 4.320 0.000 0.000 0.212 152 A C 0.840 178.430 177.584 0.011 0.000 1.201 152 A CA -0.275 51.784 52.037 0.038 0.000 0.843 152 A CB -0.647 18.404 19.000 0.085 0.000 0.873 152 A HN 0.342 nan 8.150 nan 0.000 0.492 153 c N 0.522 119.121 118.600 -0.001 0.000 2.527 153 c HA 0.607 5.177 4.570 0.000 0.000 0.396 153 c C 1.093 175.162 174.090 -0.034 0.000 1.289 153 c CA -0.381 55.937 56.329 -0.018 0.000 2.047 153 c CB 0.410 42.908 42.510 -0.020 0.000 2.568 153 c HN 0.485 nan 8.230 nan 0.000 0.573 154 S N 0.000 115.671 115.700 -0.049 0.000 2.498 154 S HA 0.000 4.470 4.470 0.000 0.000 0.327 154 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 154 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517