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 3puf_1_Q DATA FIRST_RESID 13 DATA SEQUENCE MRQHVFLVSE XXXXXXXXXX XXLMFVKLVN PCSGEGAIYL FNMCLQQLFE DATA SEQUENCE VKVFKEKHHS WFINQSVQSG GLLHFATPVD PLFLLLHYLI KADKEXKFQP DATA SEQUENCE LDQVVVDNVF PNCILLLKLP GLEKLLHHVT EEKXXXXXXX XKYYKYSKEK DATA SEQUENCE TLKWLEKKVN QTVAALKTNN VNVXXXXXXX XXXXXXXXXX XXXXXXIRYA DATA SEQUENCE HGLISDYIPK ELSDDLSKYL 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.280 176.300 -0.034 0.000 1.140 13 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 13 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 14 R N 1.785 122.244 120.500 -0.068 0.000 2.338 14 R HA 0.845 5.187 4.340 0.004 0.000 0.317 14 R C -0.299 175.806 176.300 -0.325 0.000 0.968 14 R CA -0.561 55.441 56.100 -0.163 0.000 0.849 14 R CB 0.753 30.953 30.300 -0.167 0.000 1.128 14 R HN 1.090 nan 8.270 nan 0.000 0.448 15 Q N 2.381 122.017 119.800 -0.272 0.000 2.256 15 Q HA 0.290 4.632 4.340 0.004 0.000 0.254 15 Q C -0.772 175.006 176.000 -0.370 0.000 0.916 15 Q CA -0.516 55.135 55.803 -0.254 0.000 0.932 15 Q CB 1.265 29.939 28.738 -0.107 0.000 1.207 15 Q HN 0.710 nan 8.270 nan 0.000 0.426 16 H N 1.061 120.110 119.070 -0.034 0.000 2.481 16 H HA 0.266 4.824 4.556 0.004 0.000 0.333 16 H C -0.820 174.489 175.328 -0.033 0.000 1.066 16 H CA -0.516 55.517 56.048 -0.026 0.000 1.209 16 H CB 1.861 31.597 29.762 -0.043 0.000 1.445 16 H HN 0.302 nan 8.280 nan 0.000 0.488 17 V N 6.032 125.936 119.914 -0.017 0.000 2.333 17 V HA 0.339 4.461 4.120 0.004 0.000 0.274 17 V C -1.064 174.976 176.094 -0.091 0.000 1.028 17 V CA -0.297 61.894 62.300 -0.181 0.000 0.851 17 V CB -0.311 31.103 31.823 -0.682 0.000 1.000 17 V HN 0.496 nan 8.190 nan 0.000 0.456 18 F N 5.596 125.442 119.950 -0.173 0.000 2.541 18 F HA 0.710 5.240 4.527 0.004 0.000 0.331 18 F C -0.080 175.604 175.800 -0.194 0.000 1.057 18 F CA -0.817 57.101 58.000 -0.136 0.000 0.975 18 F CB 2.192 41.139 39.000 -0.089 0.000 1.246 18 F HN 0.273 nan 8.300 nan 0.000 0.484 19 L N 3.195 124.394 121.223 -0.041 0.000 2.457 19 L HA 0.478 4.820 4.340 0.004 0.000 0.266 19 L C -1.127 175.749 176.870 0.010 0.000 0.979 19 L CA -0.584 54.201 54.840 -0.092 0.000 0.857 19 L CB 1.757 43.645 42.059 -0.285 0.000 1.213 19 L HN 0.296 nan 8.230 nan 0.000 0.418 20 V N 2.141 122.039 119.914 -0.027 0.000 2.630 20 V HA 0.450 4.573 4.120 0.004 0.000 0.305 20 V C 0.304 176.348 176.094 -0.083 0.000 1.046 20 V CA -0.223 61.994 62.300 -0.139 0.000 0.934 20 V CB 2.348 33.976 31.823 -0.325 0.000 1.003 20 V HN 0.763 nan 8.190 nan 0.000 0.451 21 S N 4.279 119.955 115.700 -0.039 0.000 2.531 21 S HA 0.531 5.004 4.470 0.004 0.000 0.279 21 S C 0.035 174.693 174.600 0.097 0.000 1.305 21 S CA 0.498 58.774 58.200 0.127 0.000 1.058 21 S CB 0.416 63.820 63.200 0.340 0.000 0.899 21 S HN 1.194 nan 8.310 nan 0.000 0.493 36 M N 1.923 121.504 119.600 -0.031 0.000 2.755 36 M HA 0.696 5.178 4.480 0.004 0.000 0.298 36 M C -1.632 174.612 176.300 -0.094 0.000 1.251 36 M CA -0.397 54.928 55.300 0.043 0.000 0.817 36 M CB 2.406 35.093 32.600 0.145 0.000 1.760 36 M HN 0.357 nan 8.290 nan 0.000 0.473 37 F N 0.997 120.987 119.950 0.067 0.000 2.745 37 F HA 0.646 5.176 4.527 0.005 0.000 0.343 37 F C -1.059 174.795 175.800 0.089 0.000 1.196 37 F CA -0.643 57.396 58.000 0.066 0.000 1.021 37 F CB 1.632 40.625 39.000 -0.012 0.000 1.297 37 F HN 0.158 nan 8.300 nan 0.000 0.486 38 V N 2.808 122.884 119.914 0.270 0.000 2.841 38 V HA 0.820 4.942 4.120 0.004 0.000 0.310 38 V C -0.819 175.431 176.094 0.261 0.000 1.090 38 V CA -0.650 61.783 62.300 0.222 0.000 0.930 38 V CB 1.852 33.761 31.823 0.142 0.000 1.014 38 V HN 0.636 nan 8.190 nan 0.000 0.425 39 K N 5.387 125.939 120.400 0.252 0.000 2.258 39 K HA 0.804 5.126 4.320 0.004 0.000 0.284 39 K C -1.082 175.667 176.600 0.250 0.000 1.051 39 K CA -0.104 56.345 56.287 0.271 0.000 0.923 39 K CB 0.825 33.502 32.500 0.295 0.000 1.046 39 K HN 0.701 nan 8.250 nan 0.000 0.474 40 L N 0.794 122.107 121.223 0.150 0.000 2.283 40 L HA 0.596 4.938 4.340 0.004 0.000 0.259 40 L C 0.433 177.033 176.870 -0.450 0.000 1.027 40 L CA -1.576 53.211 54.840 -0.089 0.000 0.828 40 L CB 2.256 44.257 42.059 -0.097 0.000 1.380 40 L HN 0.612 nan 8.230 nan 0.000 0.425 41 V N -0.863 118.685 119.914 -0.609 0.000 2.814 41 V HA 0.058 4.180 4.120 0.004 0.000 0.307 41 V C 0.104 175.969 176.094 -0.381 0.000 1.089 41 V CA -0.444 61.434 62.300 -0.704 0.000 1.212 41 V CB 0.111 31.518 31.823 -0.693 0.000 0.912 41 V HN 0.779 nan 8.190 nan 0.000 0.497 42 N N 5.813 124.310 118.700 -0.340 0.000 2.497 42 N HA 0.324 5.067 4.740 0.004 0.000 0.271 42 N C -1.077 174.327 175.510 -0.176 0.000 1.142 42 N CA -1.847 51.112 53.050 -0.150 0.000 0.965 42 N CB 1.217 39.632 38.487 -0.121 0.000 1.077 42 N HN 0.547 nan 8.380 nan 0.000 0.462 43 P HA -0.102 nan 4.420 nan 0.000 0.222 43 P C 0.799 178.126 177.300 0.045 0.000 1.147 43 P CA 0.948 64.064 63.100 0.027 0.000 0.790 43 P CB -0.007 31.797 31.700 0.172 0.000 0.780 44 C N -3.517 115.775 119.300 -0.013 0.000 2.406 44 C HA 0.314 4.776 4.460 0.004 0.000 0.343 44 C C 2.906 177.897 174.990 0.001 0.000 1.397 44 C CA 0.788 59.803 59.018 -0.004 0.000 2.069 44 C CB -0.673 27.033 27.740 -0.058 0.000 2.374 44 C HN 0.164 nan 8.230 nan 0.000 0.545 45 S N 0.267 115.949 115.700 -0.030 0.000 2.421 45 S HA 0.351 4.824 4.470 0.004 0.000 0.224 45 S C 1.665 176.265 174.600 0.000 0.000 1.035 45 S CA 1.821 60.011 58.200 -0.016 0.000 0.953 45 S CB -0.674 62.509 63.200 -0.028 0.000 0.810 45 S HN 1.840 nan 8.310 nan 0.000 0.497 46 G N 1.775 110.531 108.800 -0.074 0.000 2.132 46 G HA2 -0.216 3.747 3.960 0.004 0.000 0.228 46 G HA3 -0.216 3.747 3.960 0.004 0.000 0.228 46 G C -0.168 174.710 174.900 -0.037 0.000 1.000 46 G CA 0.483 45.515 45.100 -0.113 0.000 0.693 46 G HN 0.760 nan 8.290 nan 0.000 0.515 47 E N -0.469 119.700 120.200 -0.053 0.000 2.405 47 E HA 0.666 5.018 4.350 0.004 0.000 0.249 47 E C 0.873 177.422 176.600 -0.085 0.000 1.028 47 E CA -0.667 55.764 56.400 0.052 0.000 0.897 47 E CB 0.621 30.354 29.700 0.054 0.000 1.262 47 E HN 0.675 nan 8.360 nan 0.000 0.442 48 G N -0.668 108.207 108.800 0.124 0.000 2.380 48 G HA2 0.406 4.368 3.960 0.004 0.000 0.242 48 G HA3 0.406 4.368 3.960 0.004 0.000 0.242 48 G C -0.722 174.160 174.900 -0.030 0.000 1.298 48 G CA 0.095 45.243 45.100 0.080 0.000 0.878 48 G HN 0.596 nan 8.290 nan 0.000 0.542 49 A N 2.378 125.164 122.820 -0.057 0.000 2.480 49 A HA 0.525 4.848 4.320 0.004 0.000 0.289 49 A C -0.695 176.860 177.584 -0.048 0.000 1.044 49 A CA -0.597 51.394 52.037 -0.076 0.000 0.761 49 A CB 1.121 20.064 19.000 -0.095 0.000 1.289 49 A HN 0.962 nan 8.150 nan 0.000 0.401 50 I N 2.330 122.860 120.570 -0.066 0.000 2.441 50 I HA 0.568 4.740 4.170 0.004 0.000 0.287 50 I C -1.197 174.868 176.117 -0.087 0.000 1.049 50 I CA 0.121 61.457 61.300 0.060 0.000 1.381 50 I CB 0.230 38.334 38.000 0.172 0.000 1.409 50 I HN 0.595 nan 8.210 nan 0.000 0.523 51 Y N 5.781 126.194 120.300 0.188 0.000 2.536 51 Y HA 0.684 5.237 4.550 0.005 0.000 0.347 51 Y C 0.125 176.063 175.900 0.064 0.000 1.000 51 Y CA -0.827 57.366 58.100 0.155 0.000 1.051 51 Y CB 1.754 40.286 38.460 0.120 0.000 1.259 51 Y HN 0.438 nan 8.280 nan 0.000 0.468 52 L N 2.626 123.933 121.223 0.139 0.000 2.287 52 L HA 0.723 5.066 4.340 0.004 0.000 0.287 52 L C -1.640 175.315 176.870 0.141 0.000 1.022 52 L CA -0.884 53.820 54.840 -0.226 0.000 0.814 52 L CB 0.491 42.246 42.059 -0.506 0.000 1.217 52 L HN 0.727 nan 8.230 nan 0.000 0.420 53 F N 3.589 123.499 119.950 -0.066 0.000 2.482 53 F HA 0.611 5.140 4.527 0.003 0.000 0.331 53 F C 0.261 176.068 175.800 0.012 0.000 1.115 53 F CA -0.680 57.331 58.000 0.018 0.000 0.955 53 F CB 1.366 40.366 39.000 -0.001 0.000 1.136 53 F HN 0.706 nan 8.300 nan 0.000 0.452 54 N N 5.107 123.426 118.700 -0.635 0.000 2.438 54 N HA 0.343 5.085 4.740 0.004 0.000 0.282 54 N C 0.555 175.622 175.510 -0.738 0.000 1.037 54 N CA 0.303 53.074 53.050 -0.465 0.000 0.942 54 N CB 1.905 40.277 38.487 -0.192 0.000 1.136 54 N HN 0.907 nan 8.380 nan 0.000 0.481 55 M N 1.967 121.381 119.600 -0.310 0.000 2.394 55 M HA 0.073 4.556 4.480 0.004 0.000 0.266 55 M C 2.567 178.802 176.300 -0.108 0.000 1.098 55 M CA 1.455 56.671 55.300 -0.140 0.000 1.149 55 M CB -1.777 30.838 32.600 0.025 0.000 1.369 55 M HN 0.846 nan 8.290 nan 0.000 0.450 56 C N 0.373 119.612 119.300 -0.102 0.000 2.518 56 C HA 0.487 4.950 4.460 0.004 0.000 0.279 56 C C 2.790 177.735 174.990 -0.075 0.000 1.279 56 C CA 2.440 61.419 59.018 -0.065 0.000 1.703 56 C CB -1.184 26.528 27.740 -0.047 0.000 2.072 56 C HN 0.938 nan 8.230 nan 0.000 0.487 57 L N -1.726 119.440 121.223 -0.095 0.000 2.395 57 L HA 0.139 4.482 4.340 0.004 0.000 0.218 57 L C 1.772 178.564 176.870 -0.129 0.000 1.130 57 L CA 1.980 56.773 54.840 -0.079 0.000 0.826 57 L CB -1.289 40.754 42.059 -0.027 0.000 0.941 57 L HN 0.636 nan 8.230 nan 0.000 0.451 58 Q N -0.966 118.692 119.800 -0.236 0.000 2.480 58 Q HA -0.253 4.090 4.340 0.004 0.000 0.265 58 Q C 0.295 176.132 176.000 -0.273 0.000 1.072 58 Q CA 1.332 56.965 55.803 -0.283 0.000 1.018 58 Q CB -1.511 27.181 28.738 -0.076 0.000 1.433 58 Q HN 0.956 nan 8.270 nan 0.000 0.513 59 Q N 0.589 120.187 119.800 -0.338 0.000 2.271 59 Q HA 0.584 4.926 4.340 0.004 0.000 0.258 59 Q C -1.238 174.517 176.000 -0.409 0.000 0.936 59 Q CA -0.572 55.015 55.803 -0.360 0.000 0.909 59 Q CB 1.161 29.646 28.738 -0.422 0.000 1.253 59 Q HN 0.257 nan 8.270 nan 0.000 0.440 60 L N 5.007 126.065 121.223 -0.274 0.000 2.264 60 L HA 0.555 4.898 4.340 0.004 0.000 0.289 60 L C -1.554 175.192 176.870 -0.206 0.000 1.044 60 L CA 0.194 55.010 54.840 -0.039 0.000 0.807 60 L CB 0.264 42.369 42.059 0.076 0.000 1.192 60 L HN 0.635 nan 8.230 nan 0.000 0.425 61 F N 3.039 123.092 119.950 0.171 0.000 2.480 61 F HA 0.448 4.978 4.527 0.005 0.000 0.329 61 F C 0.355 176.339 175.800 0.306 0.000 1.091 61 F CA -0.595 57.515 58.000 0.183 0.000 0.972 61 F CB 1.490 40.545 39.000 0.092 0.000 1.150 61 F HN 0.423 nan 8.300 nan 0.000 0.467 62 E N 2.286 122.750 120.200 0.440 0.000 2.146 62 E HA 0.417 4.769 4.350 0.004 0.000 0.282 62 E C -1.384 175.334 176.600 0.197 0.000 0.989 62 E CA -0.518 56.023 56.400 0.235 0.000 0.799 62 E CB 1.421 31.268 29.700 0.245 0.000 1.088 62 E HN 0.409 nan 8.360 nan 0.000 0.397 63 V N 5.147 125.127 119.914 0.110 0.000 2.406 63 V HA 0.262 4.384 4.120 0.004 0.000 0.272 63 V C -0.019 176.154 176.094 0.131 0.000 1.043 63 V CA -0.182 62.254 62.300 0.227 0.000 0.915 63 V CB 1.059 33.125 31.823 0.405 0.000 0.988 63 V HN 0.596 nan 8.190 nan 0.000 0.466 64 K N 3.486 123.984 120.400 0.163 0.000 2.471 64 K HA 0.676 4.998 4.320 0.004 0.000 0.252 64 K C -1.213 175.458 176.600 0.118 0.000 0.938 64 K CA -0.475 55.876 56.287 0.107 0.000 0.796 64 K CB 2.156 34.709 32.500 0.088 0.000 1.161 64 K HN 0.510 nan 8.250 nan 0.000 0.425 65 V N 3.505 123.414 119.914 -0.009 0.000 2.532 65 V HA 0.416 4.539 4.120 0.004 0.000 0.295 65 V C -0.424 175.690 176.094 0.035 0.000 1.041 65 V CA -0.906 61.310 62.300 -0.139 0.000 0.926 65 V CB 1.050 32.636 31.823 -0.395 0.000 0.992 65 V HN 0.643 nan 8.190 nan 0.000 0.457 66 F N 3.680 123.613 119.950 -0.028 0.000 2.404 66 F HA 0.663 5.192 4.527 0.004 0.000 0.358 66 F C 0.169 175.932 175.800 -0.062 0.000 1.120 66 F CA -0.548 57.454 58.000 0.003 0.000 1.144 66 F CB 0.108 39.187 39.000 0.132 0.000 1.133 66 F HN 0.573 nan 8.300 nan 0.000 0.495 67 K N 5.152 125.177 120.400 -0.625 0.000 2.274 67 K HA 0.668 4.991 4.320 0.004 0.000 0.262 67 K C -1.146 175.000 176.600 -0.757 0.000 0.961 67 K CA -0.691 55.254 56.287 -0.571 0.000 0.833 67 K CB 1.541 33.867 32.500 -0.289 0.000 1.102 67 K HN 0.845 nan 8.250 nan 0.000 0.436 68 E N 0.672 120.477 120.200 -0.658 0.000 2.352 68 E HA 0.531 4.883 4.350 0.004 0.000 0.280 68 E C -0.848 175.646 176.600 -0.177 0.000 0.930 68 E CA -0.584 55.562 56.400 -0.423 0.000 0.765 68 E CB 1.623 31.033 29.700 -0.483 0.000 1.219 68 E HN 0.736 nan 8.360 nan 0.000 0.434 69 K N 1.407 121.697 120.400 -0.183 0.000 2.355 69 K HA 0.182 4.505 4.320 0.004 0.000 0.270 69 K C -0.263 176.121 176.600 -0.359 0.000 1.003 69 K CA 0.800 56.840 56.287 -0.411 0.000 0.957 69 K CB -0.514 31.592 32.500 -0.657 0.000 0.939 69 K HN 0.810 nan 8.250 nan 0.000 0.482 70 H N -0.219 118.814 119.070 -0.062 0.000 2.740 70 H HA -0.138 4.420 4.556 0.004 0.000 0.327 70 H C -0.300 174.828 175.328 -0.333 0.000 1.077 70 H CA 1.027 56.978 56.048 -0.161 0.000 1.088 70 H CB -1.959 27.694 29.762 -0.181 0.000 1.619 70 H HN 0.738 nan 8.280 nan 0.000 0.386 71 H N 0.047 119.067 119.070 -0.084 0.000 3.038 71 H HA 0.648 5.207 4.556 0.004 0.000 0.362 71 H C -0.582 174.619 175.328 -0.212 0.000 1.167 71 H CA -0.653 55.296 56.048 -0.165 0.000 1.197 71 H CB 2.503 32.161 29.762 -0.172 0.000 1.840 71 H HN 0.369 nan 8.280 nan 0.000 0.540 72 S N 1.142 116.729 115.700 -0.188 0.000 2.579 72 S HA 0.362 4.834 4.470 0.004 0.000 0.272 72 S C -1.230 173.149 174.600 -0.368 0.000 1.141 72 S CA -0.810 57.258 58.200 -0.219 0.000 0.843 72 S CB 1.874 64.962 63.200 -0.187 0.000 1.122 72 S HN 0.418 nan 8.310 nan 0.000 0.468 73 W N 1.118 122.397 121.300 -0.036 0.000 2.578 73 W HA 0.696 5.359 4.660 0.004 0.000 0.353 73 W C -0.922 175.642 176.519 0.074 0.000 1.088 73 W CA -0.553 56.798 57.345 0.010 0.000 1.235 73 W CB 0.853 30.347 29.460 0.056 0.000 1.362 73 W HN 0.396 nan 8.180 nan 0.000 0.592 74 F N 3.099 123.266 119.950 0.363 0.000 2.610 74 F HA 0.436 4.965 4.527 0.004 0.000 0.355 74 F C -0.566 175.339 175.800 0.176 0.000 1.140 74 F CA -1.860 56.260 58.000 0.200 0.000 1.037 74 F CB 0.444 39.528 39.000 0.139 0.000 1.287 74 F HN -0.016 nan 8.300 nan 0.000 0.457 75 I N 4.997 125.739 120.570 0.286 0.000 2.312 75 I HA 0.261 4.433 4.170 0.004 0.000 0.290 75 I C 0.922 177.078 176.117 0.064 0.000 1.008 75 I CA -0.105 61.270 61.300 0.126 0.000 1.226 75 I CB 0.614 38.643 38.000 0.049 0.000 1.371 75 I HN 0.488 nan 8.210 nan 0.000 0.468 76 N N 4.127 122.849 118.700 0.036 0.000 1.938 76 N HA -0.301 4.442 4.740 0.004 0.000 0.149 76 N C 0.546 176.031 175.510 -0.041 0.000 0.379 76 N CA 1.788 54.837 53.050 -0.003 0.000 1.362 76 N CB -0.427 38.056 38.487 -0.007 0.000 1.333 76 N HN 0.619 nan 8.380 nan 0.000 0.412 77 Q N 1.075 120.851 119.800 -0.040 0.000 2.263 77 Q HA 0.392 4.735 4.340 0.004 0.000 0.337 77 Q C -0.539 175.434 176.000 -0.046 0.000 0.906 77 Q CA -0.027 55.736 55.803 -0.066 0.000 1.124 77 Q CB 0.490 29.197 28.738 -0.052 0.000 1.255 77 Q HN 0.575 nan 8.270 nan 0.000 0.435 78 S N -2.225 113.465 115.700 -0.017 0.000 2.607 78 S HA 0.678 5.151 4.470 0.004 0.000 0.273 78 S C -1.021 173.667 174.600 0.147 0.000 1.148 78 S CA -0.858 57.366 58.200 0.040 0.000 0.833 78 S CB 2.373 65.597 63.200 0.041 0.000 1.130 78 S HN -0.011 nan 8.310 nan 0.000 0.470 79 V N 1.223 121.251 119.914 0.189 0.000 2.495 79 V HA 0.738 4.861 4.120 0.004 0.000 0.298 79 V C -1.348 174.867 176.094 0.200 0.000 1.031 79 V CA -0.277 62.207 62.300 0.305 0.000 0.871 79 V CB 1.615 33.644 31.823 0.344 0.000 0.988 79 V HN 1.022 nan 8.190 nan 0.000 0.432 80 Q N 3.631 123.569 119.800 0.230 0.000 2.357 80 Q HA 0.382 4.724 4.340 0.004 0.000 0.266 80 Q C 0.833 176.933 176.000 0.166 0.000 1.021 80 Q CA 0.418 56.333 55.803 0.187 0.000 0.784 80 Q CB 1.878 30.749 28.738 0.223 0.000 1.243 80 Q HN 0.956 nan 8.270 nan 0.000 0.465 81 S N 1.744 117.504 115.700 0.100 0.000 2.447 81 S HA -0.078 4.395 4.470 0.004 0.000 0.233 81 S C 1.582 176.216 174.600 0.058 0.000 1.006 81 S CA 0.861 59.095 58.200 0.057 0.000 0.957 81 S CB -0.340 62.884 63.200 0.040 0.000 0.773 81 S HN 0.717 nan 8.310 nan 0.000 0.507 82 G N 1.943 110.808 108.800 0.107 0.000 2.552 82 G HA2 0.205 4.168 3.960 0.004 0.000 0.216 82 G HA3 0.205 4.168 3.960 0.004 0.000 0.216 82 G C 1.317 176.277 174.900 0.101 0.000 1.240 82 G CA 0.690 45.860 45.100 0.117 0.000 0.796 82 G HN 1.637 nan 8.290 nan 0.000 0.568 83 G N -1.136 107.766 108.800 0.170 0.000 2.143 83 G HA2 -0.223 3.739 3.960 0.004 0.000 0.248 83 G HA3 -0.223 3.739 3.960 0.004 0.000 0.248 83 G C 0.230 175.207 174.900 0.128 0.000 0.991 83 G CA 0.440 45.458 45.100 -0.136 0.000 0.689 83 G HN 0.710 nan 8.290 nan 0.000 0.522 84 L N -0.310 121.134 121.223 0.368 0.000 2.292 84 L HA 0.771 5.113 4.340 0.004 0.000 0.284 84 L C 0.214 177.338 176.870 0.423 0.000 1.065 84 L CA -1.203 53.793 54.840 0.260 0.000 0.806 84 L CB 1.487 43.580 42.059 0.056 0.000 1.175 84 L HN 0.080 nan 8.230 nan 0.000 0.431 85 L N 3.460 124.894 121.223 0.352 0.000 2.305 85 L HA 0.442 4.785 4.340 0.004 0.000 0.284 85 L C -0.249 176.533 176.870 -0.147 0.000 1.013 85 L CA 0.026 54.966 54.840 0.167 0.000 0.819 85 L CB 0.735 42.940 42.059 0.244 0.000 1.227 85 L HN 0.441 nan 8.230 nan 0.000 0.417 86 H N 4.765 123.567 119.070 -0.446 0.000 2.481 86 H HA 0.387 4.945 4.556 0.004 0.000 0.339 86 H C -1.262 173.652 175.328 -0.690 0.000 1.131 86 H CA -0.012 55.651 56.048 -0.642 0.000 1.301 86 H CB 1.234 30.040 29.762 -1.593 0.000 1.476 86 H HN 0.458 nan 8.280 nan 0.000 0.529 87 F N 0.207 120.108 119.950 -0.082 0.000 2.536 87 F HA 0.370 4.899 4.527 0.004 0.000 0.322 87 F C -0.120 175.757 175.800 0.127 0.000 1.144 87 F CA -0.760 57.260 58.000 0.034 0.000 0.924 87 F CB 1.698 40.718 39.000 0.033 0.000 1.181 87 F HN 0.539 nan 8.300 nan 0.000 0.438 88 A N 2.516 125.522 122.820 0.310 0.000 2.654 88 A HA 0.576 4.899 4.320 0.004 0.000 0.345 88 A C -0.034 177.751 177.584 0.336 0.000 1.368 88 A CA -0.545 51.668 52.037 0.293 0.000 0.895 88 A CB -0.341 18.751 19.000 0.153 0.000 1.143 88 A HN 0.663 nan 8.150 nan 0.000 0.490 89 T N 0.680 115.481 114.554 0.411 0.000 2.909 89 T HA 0.684 5.036 4.350 0.004 0.000 0.286 89 T C -2.688 172.275 174.700 0.438 0.000 1.002 89 T CA -2.167 60.174 62.100 0.402 0.000 1.074 89 T CB 1.437 70.452 68.868 0.245 0.000 0.984 89 T HN 0.349 nan 8.240 nan 0.000 0.495 90 P HA 0.344 nan 4.420 nan 0.000 0.275 90 P C -0.536 176.755 177.300 -0.016 0.000 1.228 90 P CA -0.508 62.526 63.100 -0.111 0.000 0.786 90 P CB 0.960 32.518 31.700 -0.238 0.000 0.927 91 V N -1.012 118.885 119.914 -0.029 0.000 2.604 91 V HA 0.428 4.551 4.120 0.004 0.000 0.305 91 V C 0.050 176.166 176.094 0.037 0.000 1.043 91 V CA -1.069 61.252 62.300 0.036 0.000 0.888 91 V CB 1.692 33.603 31.823 0.147 0.000 0.995 91 V HN 0.388 nan 8.190 nan 0.000 0.429 92 D N 4.857 125.332 120.400 0.126 0.000 2.434 92 D HA 0.212 4.854 4.640 0.004 0.000 0.252 92 D C -1.566 174.790 176.300 0.093 0.000 1.185 92 D CA -1.351 52.715 54.000 0.111 0.000 0.886 92 D CB 2.061 42.949 40.800 0.146 0.000 1.148 92 D HN 0.416 nan 8.370 nan 0.000 0.483 93 P HA -0.071 nan 4.420 nan 0.000 0.220 93 P C 1.728 179.001 177.300 -0.046 0.000 1.148 93 P CA 0.590 63.676 63.100 -0.024 0.000 0.803 93 P CB 0.268 31.937 31.700 -0.052 0.000 0.782 94 L N -2.465 118.679 121.223 -0.132 0.000 2.079 94 L HA -0.183 4.159 4.340 0.004 0.000 0.210 94 L C 2.199 178.969 176.870 -0.168 0.000 1.081 94 L CA 1.378 56.036 54.840 -0.303 0.000 0.752 94 L CB -0.810 40.831 42.059 -0.696 0.000 0.896 94 L HN -0.062 nan 8.230 nan 0.000 0.433 95 F N -0.439 119.573 119.950 0.104 0.000 2.171 95 F HA -0.220 4.311 4.527 0.007 0.000 0.300 95 F C 2.266 178.133 175.800 0.112 0.000 1.090 95 F CA 1.283 59.391 58.000 0.180 0.000 1.293 95 F CB -0.501 38.618 39.000 0.199 0.000 1.013 95 F HN -0.048 nan 8.300 nan 0.000 0.486 96 L N -1.127 120.234 121.223 0.230 0.000 2.162 96 L HA -0.086 4.257 4.340 0.004 0.000 0.205 96 L C 2.222 179.188 176.870 0.161 0.000 1.086 96 L CA 0.639 55.557 54.840 0.130 0.000 0.778 96 L CB -0.313 41.752 42.059 0.010 0.000 0.928 96 L HN 0.078 nan 8.230 nan 0.000 0.446 97 L N -0.982 120.294 121.223 0.087 0.000 2.083 97 L HA -0.252 4.091 4.340 0.004 0.000 0.209 97 L C 2.370 179.282 176.870 0.069 0.000 1.083 97 L CA 1.143 56.020 54.840 0.061 0.000 0.752 97 L CB -0.283 41.731 42.059 -0.075 0.000 0.899 97 L HN 0.256 nan 8.230 nan 0.000 0.433 98 L N -1.033 120.208 121.223 0.030 0.000 2.042 98 L HA -0.331 4.011 4.340 0.004 0.000 0.210 98 L C 2.715 179.558 176.870 -0.045 0.000 1.076 98 L CA 1.386 56.222 54.840 -0.006 0.000 0.749 98 L CB -0.819 41.277 42.059 0.063 0.000 0.893 98 L HN 0.438 nan 8.230 nan 0.000 0.432 99 H N -0.488 118.537 119.070 -0.074 0.000 2.321 99 H HA -0.266 4.293 4.556 0.004 0.000 0.295 99 H C 2.208 177.371 175.328 -0.274 0.000 1.102 99 H CA 2.575 58.502 56.048 -0.201 0.000 1.266 99 H CB -0.134 29.455 29.762 -0.288 0.000 1.363 99 H HN 0.325 nan 8.280 nan 0.000 0.492 100 Y N 0.333 120.602 120.300 -0.053 0.000 2.314 100 Y HA -0.077 4.475 4.550 0.003 0.000 0.293 100 Y C 2.961 178.768 175.900 -0.154 0.000 1.129 100 Y CA 0.595 58.640 58.100 -0.092 0.000 1.201 100 Y CB -0.232 38.221 38.460 -0.010 0.000 0.999 100 Y HN 0.097 nan 8.280 nan 0.000 0.541 101 L N -0.733 120.469 121.223 -0.036 0.000 2.093 101 L HA -0.199 4.143 4.340 0.004 0.000 0.208 101 L C 2.039 178.711 176.870 -0.331 0.000 1.085 101 L CA 1.268 56.039 54.840 -0.115 0.000 0.755 101 L CB -0.488 41.535 42.059 -0.059 0.000 0.904 101 L HN 0.232 nan 8.230 nan 0.000 0.435 102 I N 0.328 120.580 120.570 -0.531 0.000 2.286 102 I HA -0.235 3.937 4.170 0.004 0.000 0.245 102 I C 3.058 178.971 176.117 -0.340 0.000 1.104 102 I CA 1.408 62.329 61.300 -0.631 0.000 1.397 102 I CB -0.495 37.154 38.000 -0.585 0.000 1.072 102 I HN 0.170 nan 8.210 nan 0.000 0.417 103 K N 0.833 121.048 120.400 -0.308 0.000 2.283 103 K HA 0.147 4.470 4.320 0.004 0.000 0.202 103 K C 1.932 178.468 176.600 -0.107 0.000 1.048 103 K CA 1.406 57.559 56.287 -0.222 0.000 0.948 103 K CB -0.845 31.478 32.500 -0.296 0.000 0.742 103 K HN 0.504 nan 8.250 nan 0.000 0.458 104 A N 0.515 123.286 122.820 -0.082 0.000 2.252 104 A HA 0.178 4.501 4.320 0.004 0.000 0.213 104 A C 1.882 179.453 177.584 -0.021 0.000 1.188 104 A CA 1.015 53.037 52.037 -0.024 0.000 0.863 104 A CB 0.024 19.029 19.000 0.009 0.000 0.893 104 A HN 0.548 nan 8.150 nan 0.000 0.495 105 D N 0.609 120.982 120.400 -0.045 0.000 2.182 105 D HA -0.137 4.505 4.640 0.004 0.000 0.201 105 D C 2.058 178.367 176.300 0.014 0.000 0.986 105 D CA 2.108 56.115 54.000 0.013 0.000 0.847 105 D CB -0.022 40.810 40.800 0.053 0.000 0.942 105 D HN 0.374 nan 8.370 nan 0.000 0.467 106 K N 0.295 120.689 120.400 -0.009 0.000 2.002 106 K HA 0.046 4.369 4.320 0.004 0.000 0.209 106 K C 1.558 178.164 176.600 0.010 0.000 1.048 106 K CA 1.860 58.147 56.287 -0.000 0.000 0.930 106 K CB -1.629 30.863 32.500 -0.014 0.000 0.714 106 K HN 0.566 nan 8.250 nan 0.000 0.438 110 F N 3.418 123.408 119.950 0.066 0.000 2.502 110 F HA 0.310 4.838 4.527 0.001 0.000 0.371 110 F C 1.382 177.321 175.800 0.231 0.000 1.083 110 F CA 0.786 58.853 58.000 0.112 0.000 1.174 110 F CB 1.216 40.246 39.000 0.050 0.000 1.096 110 F HN 0.634 nan 8.300 nan 0.000 0.545 111 Q N 5.533 125.545 119.800 0.353 0.000 2.451 111 Q HA 0.622 4.965 4.340 0.004 0.000 0.281 111 Q C -3.139 172.925 176.000 0.107 0.000 1.099 111 Q CA -2.487 53.499 55.803 0.306 0.000 0.806 111 Q CB 2.667 31.504 28.738 0.166 0.000 1.419 111 Q HN 0.178 nan 8.270 nan 0.000 0.427 112 P HA 0.098 nan 4.420 nan 0.000 0.274 112 P C 0.555 177.833 177.300 -0.037 0.000 1.246 112 P CA -0.414 62.559 63.100 -0.211 0.000 0.795 112 P CB 1.141 32.596 31.700 -0.408 0.000 1.006 113 L N 0.402 121.631 121.223 0.010 0.000 2.081 113 L HA -0.212 4.131 4.340 0.004 0.000 0.212 113 L C 2.040 178.865 176.870 -0.076 0.000 1.080 113 L CA 1.715 56.534 54.840 -0.036 0.000 0.754 113 L CB -0.804 41.215 42.059 -0.067 0.000 0.893 113 L HN 0.394 nan 8.230 nan 0.000 0.433 114 D N -0.217 120.137 120.400 -0.075 0.000 2.123 114 D HA -0.257 4.386 4.640 0.004 0.000 0.196 114 D C 2.411 178.673 176.300 -0.064 0.000 0.992 114 D CA 1.878 55.832 54.000 -0.077 0.000 0.833 114 D CB -0.008 40.752 40.800 -0.067 0.000 0.954 114 D HN 0.540 nan 8.370 nan 0.000 0.455 115 Q N 0.897 120.671 119.800 -0.043 0.000 2.311 115 Q HA 0.019 4.362 4.340 0.004 0.000 0.203 115 Q C 2.431 178.426 176.000 -0.008 0.000 0.954 115 Q CA 0.698 56.492 55.803 -0.015 0.000 0.885 115 Q CB -0.814 27.929 28.738 0.007 0.000 0.963 115 Q HN 0.245 nan 8.270 nan 0.000 0.471 116 V N 0.903 120.803 119.914 -0.022 0.000 2.239 116 V HA -0.096 4.026 4.120 0.004 0.000 0.242 116 V C 1.721 177.786 176.094 -0.049 0.000 1.038 116 V CA 1.294 63.590 62.300 -0.007 0.000 1.002 116 V CB -0.203 31.615 31.823 -0.008 0.000 0.641 116 V HN 0.723 nan 8.190 nan 0.000 0.449 117 V N 0.583 120.370 119.914 -0.213 0.000 2.266 117 V HA 0.369 4.492 4.120 0.004 0.000 0.240 117 V C -0.303 175.587 176.094 -0.340 0.000 1.225 117 V CA -0.088 61.884 62.300 -0.547 0.000 1.237 117 V CB -0.456 30.991 31.823 -0.626 0.000 1.343 117 V HN 0.109 nan 8.190 nan 0.000 0.496 118 V N 4.286 124.113 119.914 -0.145 0.000 2.525 118 V HA 0.630 4.753 4.120 0.004 0.000 0.299 118 V C -0.714 175.495 176.094 0.192 0.000 1.034 118 V CA -0.263 62.047 62.300 0.017 0.000 0.863 118 V CB 1.727 33.572 31.823 0.037 0.000 0.999 118 V HN 0.917 nan 8.190 nan 0.000 0.423 119 D N 3.152 123.649 120.400 0.161 0.000 2.966 119 D HA 0.336 4.979 4.640 0.004 0.000 0.222 119 D C 0.526 176.899 176.300 0.121 0.000 1.292 119 D CA 0.363 54.502 54.000 0.232 0.000 0.907 119 D CB 2.238 43.287 40.800 0.415 0.000 1.621 119 D HN 0.473 nan 8.370 nan 0.000 0.557 120 N N 1.588 120.333 118.700 0.075 0.000 2.305 120 N HA -0.038 4.704 4.740 0.004 0.000 0.179 120 N C 1.870 177.351 175.510 -0.048 0.000 1.019 120 N CA 1.482 54.539 53.050 0.013 0.000 0.869 120 N CB -0.209 38.279 38.487 0.003 0.000 1.000 120 N HN 0.210 nan 8.380 nan 0.000 0.431 121 V N -0.584 119.263 119.914 -0.111 0.000 2.307 121 V HA 0.077 4.199 4.120 0.004 0.000 0.245 121 V C 0.184 175.943 176.094 -0.560 0.000 1.045 121 V CA 0.889 62.952 62.300 -0.395 0.000 1.024 121 V CB -0.732 30.758 31.823 -0.556 0.000 0.651 121 V HN 0.572 nan 8.190 nan 0.000 0.449 122 F N 1.106 121.094 119.950 0.063 0.000 2.449 122 F HA 0.424 4.953 4.527 0.004 0.000 0.344 122 F C -2.315 173.517 175.800 0.054 0.000 1.180 122 F CA -2.071 55.967 58.000 0.064 0.000 1.209 122 F CB 0.751 39.800 39.000 0.080 0.000 1.440 122 F HN 0.089 nan 8.300 nan 0.000 0.526 123 P HA 0.116 nan 4.420 nan 0.000 0.236 123 P C 0.076 177.395 177.300 0.031 0.000 1.709 123 P CA 0.298 63.436 63.100 0.064 0.000 0.942 123 P CB 0.104 31.819 31.700 0.025 0.000 1.615 124 N N -0.474 118.256 118.700 0.050 0.000 2.200 124 N HA 0.027 4.769 4.740 0.004 0.000 0.224 124 N C 0.913 176.371 175.510 -0.087 0.000 1.179 124 N CA 0.058 53.096 53.050 -0.020 0.000 0.877 124 N CB 0.310 38.801 38.487 0.006 0.000 1.072 124 N HN 0.275 nan 8.380 nan 0.000 0.519 125 C N -1.374 117.881 119.300 -0.076 0.000 2.491 125 C HA 0.209 4.671 4.460 0.004 0.000 0.277 125 C C 2.712 177.563 174.990 -0.232 0.000 1.455 125 C CA -0.254 58.663 59.018 -0.168 0.000 1.758 125 C CB -2.151 25.438 27.740 -0.252 0.000 1.745 125 C HN 0.300 nan 8.230 nan 0.000 0.558 126 I N 0.872 121.330 120.570 -0.186 0.000 2.756 126 I HA 0.257 4.430 4.170 0.004 0.000 0.262 126 I C 2.849 178.850 176.117 -0.193 0.000 1.225 126 I CA 2.100 63.297 61.300 -0.172 0.000 1.472 126 I CB -1.512 36.414 38.000 -0.123 0.000 1.094 126 I HN 0.598 nan 8.210 nan 0.000 0.454 127 L N -1.023 120.040 121.223 -0.267 0.000 2.201 127 L HA 0.088 4.430 4.340 0.004 0.000 0.212 127 L C 2.570 179.261 176.870 -0.300 0.000 1.105 127 L CA 2.214 56.809 54.840 -0.410 0.000 0.775 127 L CB -1.582 40.023 42.059 -0.757 0.000 0.913 127 L HN 0.631 nan 8.230 nan 0.000 0.440 128 L N -1.110 119.975 121.223 -0.229 0.000 2.201 128 L HA -0.130 4.212 4.340 0.004 0.000 0.212 128 L C 2.567 179.364 176.870 -0.121 0.000 1.105 128 L CA 0.804 55.551 54.840 -0.154 0.000 0.775 128 L CB -0.376 41.586 42.059 -0.162 0.000 0.913 128 L HN 0.490 nan 8.230 nan 0.000 0.440 129 L N 0.058 121.203 121.223 -0.130 0.000 2.156 129 L HA -0.139 4.204 4.340 0.004 0.000 0.208 129 L C 2.959 179.794 176.870 -0.058 0.000 1.095 129 L CA 1.261 56.042 54.840 -0.098 0.000 0.770 129 L CB -0.718 41.281 42.059 -0.100 0.000 0.914 129 L HN 0.207 nan 8.230 nan 0.000 0.439 130 K N 0.672 121.043 120.400 -0.048 0.000 2.486 130 K HA 0.369 4.692 4.320 0.004 0.000 0.194 130 K C 0.855 177.482 176.600 0.044 0.000 1.033 130 K CA 0.964 57.253 56.287 0.004 0.000 1.004 130 K CB -1.772 30.740 32.500 0.020 0.000 0.798 130 K HN 0.260 nan 8.250 nan 0.000 0.495 131 L N 2.250 123.490 121.223 0.028 0.000 2.455 131 L HA 0.434 4.777 4.340 0.004 0.000 0.272 131 L C -1.788 175.090 176.870 0.012 0.000 1.174 131 L CA -1.879 52.984 54.840 0.038 0.000 0.869 131 L CB -0.253 41.812 42.059 0.010 0.000 1.130 131 L HN 0.325 nan 8.230 nan 0.000 0.474 132 P HA 0.405 nan 4.420 nan 0.000 0.276 132 P C 0.638 177.937 177.300 -0.003 0.000 1.230 132 P CA 1.126 64.229 63.100 0.004 0.000 0.776 132 P CB 1.178 32.880 31.700 0.002 0.000 0.888 133 G N 2.584 111.385 108.800 0.002 0.000 2.272 133 G HA2 -0.267 3.696 3.960 0.004 0.000 0.280 133 G HA3 -0.267 3.696 3.960 0.004 0.000 0.280 133 G C 0.651 175.553 174.900 0.003 0.000 1.067 133 G CA 0.141 45.244 45.100 0.005 0.000 0.902 133 G HN 0.516 nan 8.290 nan 0.000 0.500 134 L N -0.780 120.440 121.223 -0.005 0.000 2.083 134 L HA -0.016 4.326 4.340 0.004 0.000 0.209 134 L C 3.196 180.060 176.870 -0.011 0.000 1.083 134 L CA 2.458 57.275 54.840 -0.039 0.000 0.752 134 L CB -0.548 41.471 42.059 -0.068 0.000 0.899 134 L HN 0.626 nan 8.230 nan 0.000 0.433 135 E N 0.721 120.969 120.200 0.080 0.000 2.058 135 E HA -0.307 4.045 4.350 0.004 0.000 0.194 135 E C 2.369 179.152 176.600 0.305 0.000 0.997 135 E CA 2.172 58.709 56.400 0.228 0.000 0.801 135 E CB -0.928 28.912 29.700 0.234 0.000 0.746 135 E HN 0.571 nan 8.360 nan 0.000 0.450 136 K N 0.368 120.829 120.400 0.102 0.000 2.097 136 K HA 0.128 4.450 4.320 0.004 0.000 0.206 136 K C 2.284 178.963 176.600 0.130 0.000 1.049 136 K CA 1.355 57.643 56.287 0.001 0.000 0.933 136 K CB -0.570 31.911 32.500 -0.032 0.000 0.717 136 K HN 0.302 nan 8.250 nan 0.000 0.442 137 L N 0.246 121.522 121.223 0.088 0.000 2.023 137 L HA 0.051 4.393 4.340 0.004 0.000 0.205 137 L C 2.618 179.509 176.870 0.035 0.000 1.073 137 L CA 1.452 56.320 54.840 0.046 0.000 0.745 137 L CB -1.002 41.016 42.059 -0.068 0.000 0.900 137 L HN 0.329 nan 8.230 nan 0.000 0.435 138 L N -1.354 119.841 121.223 -0.048 0.000 2.450 138 L HA -0.206 4.136 4.340 0.004 0.000 0.224 138 L C 2.316 179.176 176.870 -0.017 0.000 1.149 138 L CA 0.421 55.178 54.840 -0.138 0.000 0.816 138 L CB -0.625 41.190 42.059 -0.407 0.000 0.932 138 L HN 0.308 nan 8.230 nan 0.000 0.449 139 H N -1.250 117.797 119.070 -0.038 0.000 2.489 139 H HA -0.123 4.432 4.556 -0.002 0.000 0.293 139 H C 2.105 177.301 175.328 -0.220 0.000 1.066 139 H CA 1.367 57.352 56.048 -0.104 0.000 1.305 139 H CB 0.096 29.755 29.762 -0.171 0.000 1.386 139 H HN 0.376 nan 8.280 nan 0.000 0.551 140 H N -1.501 117.547 119.070 -0.038 0.000 2.465 140 H HA 0.036 4.598 4.556 0.009 0.000 0.289 140 H C 1.840 177.045 175.328 -0.206 0.000 1.022 140 H CA 1.594 57.567 56.048 -0.125 0.000 1.340 140 H CB 0.504 30.102 29.762 -0.273 0.000 1.437 140 H HN 0.400 nan 8.280 nan 0.000 0.539 141 V N -1.457 118.354 119.914 -0.171 0.000 3.604 141 V HA 0.200 4.323 4.120 0.004 0.000 0.277 141 V C 0.943 176.955 176.094 -0.137 0.000 1.399 141 V CA 0.485 62.674 62.300 -0.184 0.000 1.034 141 V CB 0.653 32.309 31.823 -0.279 0.000 0.824 141 V HN 0.283 nan 8.190 nan 0.000 0.439 142 T N -1.563 112.936 114.554 -0.093 0.000 2.888 142 T HA 0.757 5.110 4.350 0.004 0.000 0.288 142 T C -0.951 173.740 174.700 -0.016 0.000 1.063 142 T CA -0.413 61.662 62.100 -0.041 0.000 1.010 142 T CB 2.782 71.685 68.868 0.058 0.000 1.214 142 T HN 0.224 nan 8.240 nan 0.000 0.533 143 E N -0.269 119.933 120.200 0.004 0.000 2.199 143 E HA 0.573 4.926 4.350 0.004 0.000 0.269 143 E C -0.335 176.381 176.600 0.193 0.000 0.899 143 E CA -0.265 56.175 56.400 0.066 0.000 0.772 143 E CB 1.371 31.135 29.700 0.106 0.000 1.155 143 E HN 0.941 nan 8.360 nan 0.000 0.408 144 E N 1.145 121.402 120.200 0.096 0.000 2.227 144 E HA 0.821 5.174 4.350 0.004 0.000 0.268 144 E C -0.372 176.232 176.600 0.006 0.000 0.990 144 E CA -0.088 56.289 56.400 -0.039 0.000 0.856 144 E CB 1.229 30.771 29.700 -0.263 0.000 1.159 144 E HN 0.649 nan 8.360 nan 0.000 0.401 155 Y N 2.302 122.476 120.300 -0.209 0.000 2.341 155 Y HA 0.415 4.967 4.550 0.003 0.000 0.337 155 Y C -0.583 175.237 175.900 -0.134 0.000 1.014 155 Y CA -0.593 57.471 58.100 -0.059 0.000 1.111 155 Y CB 1.172 39.671 38.460 0.065 0.000 1.194 155 Y HN 0.361 nan 8.280 nan 0.000 0.462 156 Y N 2.373 122.794 120.300 0.201 0.000 2.468 156 Y HA 0.513 5.065 4.550 0.003 0.000 0.342 156 Y C -0.099 175.720 175.900 -0.137 0.000 1.021 156 Y CA -1.179 56.954 58.100 0.054 0.000 1.079 156 Y CB 1.797 40.251 38.460 -0.009 0.000 1.226 156 Y HN 0.312 nan 8.280 nan 0.000 0.460 157 K N 2.954 123.219 120.400 -0.225 0.000 2.535 157 K HA 0.176 4.499 4.320 0.004 0.000 0.250 157 K C -1.583 174.891 176.600 -0.211 0.000 0.948 157 K CA -0.877 55.134 56.287 -0.460 0.000 0.796 157 K CB 1.428 33.102 32.500 -1.378 0.000 1.216 157 K HN 0.814 nan 8.250 nan 0.000 0.432 158 Y N 1.988 122.174 120.300 -0.189 0.000 2.712 158 Y HA 0.008 4.562 4.550 0.008 0.000 0.333 158 Y C -0.080 175.750 175.900 -0.116 0.000 1.225 158 Y CA 0.957 58.981 58.100 -0.126 0.000 1.499 158 Y CB 0.731 39.134 38.460 -0.094 0.000 1.288 158 Y HN 0.434 nan 8.280 nan 0.000 0.575 159 S N 4.697 119.900 115.700 -0.828 0.000 2.640 159 S HA 0.421 4.894 4.470 0.004 0.000 0.320 159 S C 0.587 174.613 174.600 -0.957 0.000 1.097 159 S CA -0.216 57.572 58.200 -0.686 0.000 1.092 159 S CB 0.916 63.921 63.200 -0.326 0.000 0.988 159 S HN 0.955 nan 8.310 nan 0.000 0.470 160 K N 3.276 123.200 120.400 -0.794 0.000 2.211 160 K HA 0.021 4.344 4.320 0.004 0.000 0.203 160 K C 1.483 177.956 176.600 -0.211 0.000 1.050 160 K CA 1.404 57.440 56.287 -0.419 0.000 0.945 160 K CB -0.568 31.867 32.500 -0.107 0.000 0.732 160 K HN 0.712 nan 8.250 nan 0.000 0.451 161 E N 0.099 120.191 120.200 -0.181 0.000 2.170 161 E HA -0.004 4.348 4.350 0.004 0.000 0.191 161 E C 1.925 178.469 176.600 -0.092 0.000 0.981 161 E CA 0.693 57.029 56.400 -0.107 0.000 0.830 161 E CB 0.129 29.804 29.700 -0.041 0.000 0.775 161 E HN 0.581 nan 8.360 nan 0.000 0.470 162 K N 0.252 120.589 120.400 -0.104 0.000 2.148 162 K HA -0.040 4.283 4.320 0.004 0.000 0.204 162 K C 2.066 178.681 176.600 0.025 0.000 1.050 162 K CA 1.254 57.517 56.287 -0.040 0.000 0.942 162 K CB 0.064 32.517 32.500 -0.078 0.000 0.724 162 K HN 0.023 nan 8.250 nan 0.000 0.446 163 T N 1.829 116.372 114.554 -0.019 0.000 2.737 163 T HA -0.095 4.257 4.350 0.004 0.000 0.265 163 T C 1.845 176.632 174.700 0.144 0.000 1.038 163 T CA 0.976 63.154 62.100 0.130 0.000 1.144 163 T CB -0.157 68.796 68.868 0.142 0.000 0.866 163 T HN 0.097 nan 8.240 nan 0.000 0.434 164 L N 0.489 121.664 121.223 -0.080 0.000 2.042 164 L HA -0.116 4.226 4.340 0.004 0.000 0.210 164 L C 2.656 179.349 176.870 -0.295 0.000 1.076 164 L CA 1.428 56.057 54.840 -0.353 0.000 0.749 164 L CB -0.413 41.156 42.059 -0.816 0.000 0.893 164 L HN 0.204 nan 8.230 nan 0.000 0.432 165 K N -1.317 119.022 120.400 -0.101 0.000 2.148 165 K HA -0.222 4.100 4.320 0.004 0.000 0.204 165 K C 1.917 178.603 176.600 0.144 0.000 1.050 165 K CA 1.620 57.954 56.287 0.078 0.000 0.942 165 K CB -0.240 32.329 32.500 0.115 0.000 0.724 165 K HN 0.343 nan 8.250 nan 0.000 0.446 166 W N 1.525 122.819 121.300 -0.010 0.000 2.409 166 W HA -0.046 4.615 4.660 0.001 0.000 0.299 166 W C 1.353 177.860 176.519 -0.021 0.000 1.203 166 W CA 0.836 58.180 57.345 -0.001 0.000 1.298 166 W CB -0.170 29.284 29.460 -0.010 0.000 1.127 166 W HN -0.124 nan 8.180 nan 0.000 0.528 167 L N 0.762 121.930 121.223 -0.091 0.000 2.201 167 L HA -0.170 4.173 4.340 0.004 0.000 0.212 167 L C 2.386 179.154 176.870 -0.169 0.000 1.105 167 L CA 1.698 56.392 54.840 -0.244 0.000 0.775 167 L CB -0.765 41.293 42.059 -0.000 0.000 0.913 167 L HN -0.016 nan 8.230 nan 0.000 0.440 168 E N 0.742 120.908 120.200 -0.058 0.000 2.106 168 E HA -0.191 4.162 4.350 0.004 0.000 0.192 168 E C 2.020 178.595 176.600 -0.043 0.000 0.984 168 E CA 1.332 57.744 56.400 0.021 0.000 0.806 168 E CB 0.083 29.876 29.700 0.155 0.000 0.750 168 E HN 0.284 nan 8.360 nan 0.000 0.458 169 K N -0.296 120.040 120.400 -0.106 0.000 2.217 169 K HA -0.077 4.246 4.320 0.004 0.000 0.202 169 K C 1.994 178.474 176.600 -0.201 0.000 1.051 169 K CA 1.046 57.257 56.287 -0.126 0.000 0.952 169 K CB 0.036 32.467 32.500 -0.116 0.000 0.736 169 K HN -0.104 nan 8.250 nan 0.000 0.453 170 K N 0.554 120.755 120.400 -0.331 0.000 2.167 170 K HA -0.011 4.311 4.320 0.004 0.000 0.203 170 K C 1.780 178.301 176.600 -0.131 0.000 1.052 170 K CA 0.521 56.628 56.287 -0.300 0.000 0.956 170 K CB 0.065 32.282 32.500 -0.471 0.000 0.735 170 K HN -0.120 nan 8.250 nan 0.000 0.451 171 V N 1.871 121.729 119.914 -0.094 0.000 2.358 171 V HA -0.241 3.881 4.120 0.004 0.000 0.246 171 V C 2.187 178.264 176.094 -0.028 0.000 1.047 171 V CA 1.851 64.131 62.300 -0.034 0.000 1.035 171 V CB -0.588 31.233 31.823 -0.003 0.000 0.658 171 V HN 0.523 nan 8.190 nan 0.000 0.452 172 N N 0.103 118.782 118.700 -0.036 0.000 2.149 172 N HA -0.257 4.486 4.740 0.004 0.000 0.188 172 N C 1.913 177.406 175.510 -0.028 0.000 1.019 172 N CA 1.886 54.921 53.050 -0.025 0.000 0.857 172 N CB -0.008 38.465 38.487 -0.023 0.000 0.997 172 N HN 0.609 nan 8.380 nan 0.000 0.426 173 Q N -0.515 119.258 119.800 -0.045 0.000 2.119 173 Q HA -0.078 4.265 4.340 0.004 0.000 0.201 173 Q C 2.058 178.043 176.000 -0.025 0.000 0.972 173 Q CA 1.965 57.745 55.803 -0.039 0.000 0.847 173 Q CB -0.034 28.670 28.738 -0.057 0.000 0.903 173 Q HN 0.609 nan 8.270 nan 0.000 0.433 174 T N -2.209 112.331 114.554 -0.023 0.000 2.951 174 T HA -0.019 4.334 4.350 0.004 0.000 0.268 174 T C 1.929 176.625 174.700 -0.007 0.000 1.073 174 T CA 0.709 62.802 62.100 -0.011 0.000 1.134 174 T CB -0.301 68.564 68.868 -0.005 0.000 0.884 174 T HN -0.018 nan 8.240 nan 0.000 0.479 175 V N 2.066 121.975 119.914 -0.008 0.000 2.270 175 V HA -0.015 4.108 4.120 0.004 0.000 0.245 175 V C 3.224 179.316 176.094 -0.005 0.000 1.043 175 V CA 1.693 63.991 62.300 -0.005 0.000 1.014 175 V CB -1.305 30.516 31.823 -0.003 0.000 0.645 175 V HN 0.648 nan 8.190 nan 0.000 0.447 176 A N -0.313 122.503 122.820 -0.006 0.000 1.969 176 A HA -0.032 4.290 4.320 0.004 0.000 0.218 176 A C 2.341 179.922 177.584 -0.004 0.000 1.169 176 A CA 1.883 53.917 52.037 -0.005 0.000 0.635 176 A CB -0.583 18.414 19.000 -0.006 0.000 0.810 176 A HN 0.557 nan 8.150 nan 0.000 0.445 177 A N -0.498 122.318 122.820 -0.005 0.000 1.897 177 A HA 0.236 4.559 4.320 0.004 0.000 0.215 177 A C 2.354 179.936 177.584 -0.003 0.000 1.181 177 A CA 1.848 53.883 52.037 -0.004 0.000 0.620 177 A CB -1.048 17.949 19.000 -0.005 0.000 0.821 177 A HN 1.204 nan 8.150 nan 0.000 0.443 178 L N -0.966 120.254 121.223 -0.004 0.000 2.275 178 L HA 0.186 4.528 4.340 0.004 0.000 0.215 178 L C 2.733 179.601 176.870 -0.003 0.000 1.119 178 L CA 2.623 57.461 54.840 -0.004 0.000 0.790 178 L CB -2.258 39.799 42.059 -0.004 0.000 0.919 178 L HN 0.690 nan 8.230 nan 0.000 0.443 179 K N -0.750 119.649 120.400 -0.002 0.000 2.166 179 K HA 0.206 4.528 4.320 0.004 0.000 0.201 179 K C 2.342 178.941 176.600 -0.001 0.000 1.052 179 K CA 1.745 58.031 56.287 -0.001 0.000 0.969 179 K CB -1.626 30.873 32.500 -0.001 0.000 0.761 179 K HN 0.723 nan 8.250 nan 0.000 0.459 180 T N 0.765 115.319 114.554 -0.001 0.000 2.915 180 T HA 0.057 4.410 4.350 0.004 0.000 0.269 180 T C 1.289 175.989 174.700 0.001 0.000 1.071 180 T CA 1.144 63.244 62.100 0.001 0.000 1.132 180 T CB -0.256 68.613 68.868 0.001 0.000 0.878 180 T HN 0.517 nan 8.240 nan 0.000 0.479 181 N N -0.094 118.605 118.700 -0.001 0.000 2.563 181 N HA 0.508 5.250 4.740 0.004 0.000 0.288 181 N C 0.002 175.510 175.510 -0.003 0.000 1.246 181 N CA 0.093 53.141 53.050 -0.002 0.000 0.946 181 N CB 0.365 38.850 38.487 -0.004 0.000 1.213 181 N HN 0.483 nan 8.380 nan 0.000 0.578 182 N N -0.434 118.263 118.700 -0.005 0.000 2.520 182 N HA 0.520 5.262 4.740 0.004 0.000 0.273 182 N C 0.130 175.637 175.510 -0.006 0.000 1.155 182 N CA -0.209 52.838 53.050 -0.005 0.000 0.967 182 N CB -0.326 38.158 38.487 -0.005 0.000 1.092 182 N HN 0.625 nan 8.380 nan 0.000 0.457 183 V N -0.173 119.738 119.914 -0.005 0.000 2.924 183 V HA 0.563 4.685 4.120 0.004 0.000 0.305 183 V C 0.923 177.013 176.094 -0.006 0.000 1.073 183 V CA -0.081 62.216 62.300 -0.005 0.000 1.098 183 V CB -0.177 31.644 31.823 -0.004 0.000 1.000 183 V HN 1.226 nan 8.190 nan 0.000 0.484 184 N N 1.936 120.632 118.700 -0.007 0.000 2.434 184 N HA 0.876 5.618 4.740 0.004 0.000 0.272 184 N C -0.485 175.022 175.510 -0.006 0.000 1.040 184 N CA 0.373 53.418 53.050 -0.008 0.000 0.956 184 N CB 1.303 39.783 38.487 -0.010 0.000 1.108 184 N HN 2.207 nan 8.380 nan 0.000 0.481 210 R N 0.092 120.596 120.500 0.007 0.000 2.062 210 R HA -0.029 4.314 4.340 0.004 0.000 0.231 210 R C 2.751 179.054 176.300 0.005 0.000 1.136 210 R CA 3.497 59.601 56.100 0.007 0.000 0.948 210 R CB -2.105 28.198 30.300 0.004 0.000 0.845 210 R HN 2.163 nan 8.270 nan 0.000 0.430 211 Y N -0.390 119.911 120.300 0.002 0.000 2.314 211 Y HA 0.357 4.910 4.550 0.004 0.000 0.293 211 Y C 3.023 178.924 175.900 0.001 0.000 1.129 211 Y CA 1.410 59.510 58.100 -0.001 0.000 1.201 211 Y CB -1.129 37.329 38.460 -0.003 0.000 0.999 211 Y HN 0.669 nan 8.280 nan 0.000 0.541 212 A N -0.026 122.797 122.820 0.004 0.000 1.940 212 A HA -0.154 4.169 4.320 0.004 0.000 0.219 212 A C 2.038 179.630 177.584 0.013 0.000 1.176 212 A CA 2.714 54.755 52.037 0.007 0.000 0.631 212 A CB -1.796 17.207 19.000 0.006 0.000 0.814 212 A HN 1.322 nan 8.150 nan 0.000 0.446 213 H N -1.922 117.157 119.070 0.015 0.000 2.423 213 H HA 0.148 4.706 4.556 0.004 0.000 0.297 213 H C 2.465 177.802 175.328 0.014 0.000 1.075 213 H CA 1.764 57.825 56.048 0.022 0.000 1.342 213 H CB -0.976 28.802 29.762 0.026 0.000 1.395 213 H HN 0.573 nan 8.280 nan 0.000 0.530 214 G N 0.041 108.843 108.800 0.003 0.000 2.422 214 G HA2 0.039 4.001 3.960 0.004 0.000 0.218 214 G HA3 0.039 4.001 3.960 0.004 0.000 0.218 214 G C 2.124 177.009 174.900 -0.025 0.000 1.140 214 G CA 1.995 47.088 45.100 -0.013 0.000 0.775 214 G HN 0.962 nan 8.290 nan 0.000 0.545 215 L N 0.659 121.879 121.223 -0.005 0.000 2.072 215 L HA 0.278 4.621 4.340 0.004 0.000 0.205 215 L C 2.801 179.702 176.870 0.050 0.000 1.079 215 L CA 1.352 56.199 54.840 0.012 0.000 0.752 215 L CB -1.116 40.966 42.059 0.038 0.000 0.906 215 L HN 0.235 nan 8.230 nan 0.000 0.436 216 I N 1.107 121.712 120.570 0.057 0.000 2.252 216 I HA -0.207 3.966 4.170 0.004 0.000 0.245 216 I C 3.043 179.188 176.117 0.047 0.000 1.102 216 I CA 1.917 63.266 61.300 0.082 0.000 1.385 216 I CB -1.254 36.792 38.000 0.077 0.000 1.064 216 I HN 0.613 nan 8.210 nan 0.000 0.414 217 S N 0.685 116.389 115.700 0.007 0.000 2.462 217 S HA -0.185 4.288 4.470 0.004 0.000 0.243 217 S C 1.223 175.769 174.600 -0.091 0.000 1.003 217 S CA 1.296 59.487 58.200 -0.015 0.000 0.970 217 S CB -0.530 62.662 63.200 -0.014 0.000 0.762 217 S HN 0.451 nan 8.310 nan 0.000 0.510 218 D N -0.079 120.188 120.400 -0.221 0.000 2.348 218 D HA 0.059 4.701 4.640 0.004 0.000 0.211 218 D C 0.470 176.410 176.300 -0.600 0.000 0.998 218 D CA 0.665 54.410 54.000 -0.425 0.000 0.873 218 D CB -0.160 40.294 40.800 -0.577 0.000 0.925 218 D HN 0.620 nan 8.370 nan 0.000 0.524 219 Y N 0.331 120.518 120.300 -0.188 0.000 2.481 219 Y HA 0.283 4.836 4.550 0.004 0.000 0.247 219 Y C 0.895 176.785 175.900 -0.018 0.000 1.151 219 Y CA -0.545 57.401 58.100 -0.256 0.000 1.238 219 Y CB 0.359 38.296 38.460 -0.871 0.000 1.179 219 Y HN -0.107 nan 8.280 nan 0.000 0.524 220 I N -2.362 118.286 120.570 0.129 0.000 2.730 220 I HA 0.635 4.808 4.170 0.004 0.000 0.298 220 I C -2.838 173.333 176.117 0.090 0.000 1.089 220 I CA -2.781 58.627 61.300 0.180 0.000 1.041 220 I CB 2.277 40.423 38.000 0.243 0.000 1.235 220 I HN -0.353 nan 8.210 nan 0.000 0.423 221 P HA 0.136 nan 4.420 nan 0.000 0.271 221 P C 0.611 177.932 177.300 0.034 0.000 1.244 221 P CA -0.097 63.030 63.100 0.045 0.000 0.793 221 P CB 0.552 32.270 31.700 0.030 0.000 0.984 222 K N 0.755 121.167 120.400 0.019 0.000 2.074 222 K HA -0.235 4.088 4.320 0.004 0.000 0.209 222 K C 2.334 178.949 176.600 0.024 0.000 1.048 222 K CA 2.847 59.143 56.287 0.016 0.000 0.926 222 K CB -2.089 30.416 32.500 0.008 0.000 0.713 222 K HN 0.668 nan 8.250 nan 0.000 0.444 223 E N 0.445 120.660 120.200 0.024 0.000 2.077 223 E HA -0.020 4.332 4.350 0.004 0.000 0.193 223 E C 2.153 178.780 176.600 0.045 0.000 0.989 223 E CA 1.486 57.903 56.400 0.029 0.000 0.800 223 E CB -0.568 29.144 29.700 0.020 0.000 0.746 223 E HN 0.439 nan 8.360 nan 0.000 0.452 224 L N 0.723 121.979 121.223 0.055 0.000 2.217 224 L HA -0.030 4.312 4.340 0.004 0.000 0.211 224 L C 2.712 179.628 176.870 0.076 0.000 1.107 224 L CA 1.650 56.537 54.840 0.078 0.000 0.783 224 L CB 0.052 42.175 42.059 0.106 0.000 0.919 224 L HN 0.279 nan 8.230 nan 0.000 0.442 225 S N -0.668 115.069 115.700 0.063 0.000 2.368 225 S HA -0.157 4.315 4.470 0.004 0.000 0.224 225 S C 1.527 176.158 174.600 0.052 0.000 1.029 225 S CA 1.280 59.513 58.200 0.055 0.000 0.988 225 S CB -0.254 62.968 63.200 0.035 0.000 0.838 225 S HN 0.471 nan 8.310 nan 0.000 0.462 226 D N 1.429 121.857 120.400 0.047 0.000 2.149 226 D HA -0.014 4.628 4.640 0.004 0.000 0.201 226 D C 2.010 178.346 176.300 0.061 0.000 0.972 226 D CA 1.382 55.410 54.000 0.047 0.000 0.835 226 D CB -0.624 40.199 40.800 0.037 0.000 0.966 226 D HN 0.597 nan 8.370 nan 0.000 0.476 227 D N 1.096 121.536 120.400 0.066 0.000 2.144 227 D HA -0.108 4.534 4.640 0.004 0.000 0.200 227 D C 2.075 178.436 176.300 0.102 0.000 0.978 227 D CA 0.600 54.647 54.000 0.078 0.000 0.833 227 D CB -0.503 40.338 40.800 0.068 0.000 0.961 227 D HN 0.021 nan 8.370 nan 0.000 0.470 228 L N 0.219 121.498 121.223 0.092 0.000 2.313 228 L HA 0.082 4.425 4.340 0.004 0.000 0.214 228 L C 2.524 179.477 176.870 0.138 0.000 1.119 228 L CA 1.450 56.359 54.840 0.115 0.000 0.809 228 L CB -0.074 42.036 42.059 0.085 0.000 0.933 228 L HN 0.174 nan 8.230 nan 0.000 0.449 229 S N -0.371 115.389 115.700 0.099 0.000 2.368 229 S HA -0.156 4.316 4.470 0.004 0.000 0.224 229 S C 1.854 176.505 174.600 0.084 0.000 1.029 229 S CA 1.335 59.583 58.200 0.078 0.000 0.988 229 S CB -0.159 63.074 63.200 0.055 0.000 0.838 229 S HN 0.456 nan 8.310 nan 0.000 0.462 230 K N 0.039 120.498 120.400 0.098 0.000 2.148 230 K HA -0.024 4.299 4.320 0.004 0.000 0.204 230 K C 0.443 177.109 176.600 0.110 0.000 1.050 230 K CA 0.690 57.031 56.287 0.090 0.000 0.942 230 K CB -0.101 32.454 32.500 0.091 0.000 0.724 230 K HN 0.345 nan 8.250 nan 0.000 0.446 231 Y N 2.870 123.187 120.300 0.028 0.000 2.667 231 Y HA 0.122 4.673 4.550 0.001 0.000 0.340 231 Y C 0.135 176.049 175.900 0.023 0.000 1.303 231 Y CA -1.140 56.977 58.100 0.029 0.000 1.769 231 Y CB -0.395 38.088 38.460 0.038 0.000 1.804 231 Y HN -0.020 nan 8.280 nan 0.000 0.451 232 L N 0.000 121.214 121.223 -0.015 0.000 2.949 232 L HA 0.000 4.342 4.340 0.004 0.000 0.249 232 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 232 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 232 L HN 0.000 nan 8.230 nan 0.000 0.502