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 3n9b_1_B DATA FIRST_RESID 30 DATA SEQUENCE DSTGLLRYCV QKHDASRLHY DFRLELDGTL KSWAVPKGPC LDPAVKRLAV DATA SEQUENCE QVEDHPLDYA DFEGSIPQXH YGAGDVIVWD RGAWTPLDDP REGLEKGHLS DATA SEQUENCE FALDGEKLSG RWHLIRTNLR GKQSQWFLVK AKDGEARSLD RFDVLKERPD DATA SEQUENCE SVLSERTL 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.302 176.300 0.004 0.000 2.045 30 D CA 0.000 54.004 54.000 0.007 0.000 0.868 30 D CB 0.000 40.801 40.800 0.002 0.000 0.688 31 S N -1.309 114.386 115.700 -0.007 0.000 2.745 31 S HA 0.510 5.066 4.470 0.143 0.000 0.292 31 S C 1.178 175.756 174.600 -0.037 0.000 1.127 31 S CA 0.896 59.087 58.200 -0.016 0.000 1.007 31 S CB 1.033 64.221 63.200 -0.020 0.000 1.165 31 S HN 1.428 nan 8.310 nan 0.000 0.544 32 T N -2.388 112.132 114.554 -0.058 0.000 3.324 32 T HA 0.387 4.823 4.350 0.143 0.000 0.250 32 T C 0.619 175.217 174.700 -0.170 0.000 1.059 32 T CA -0.175 61.853 62.100 -0.121 0.000 0.951 32 T CB -0.981 67.815 68.868 -0.120 0.000 1.030 32 T HN 0.852 nan 8.240 nan 0.000 0.576 33 G N 0.726 109.457 108.800 -0.115 0.000 2.389 33 G HA2 0.543 4.588 3.960 0.143 0.000 0.328 33 G HA3 0.543 4.588 3.960 0.143 0.000 0.328 33 G C -0.175 174.665 174.900 -0.100 0.000 1.133 33 G CA -0.994 44.040 45.100 -0.110 0.000 0.891 33 G HN 0.332 nan 8.290 nan 0.000 0.485 34 L N -0.470 120.693 121.223 -0.100 0.000 4.089 34 L HA -0.157 4.269 4.340 0.143 0.000 0.408 34 L C 0.679 177.510 176.870 -0.065 0.000 1.184 34 L CA 0.259 55.060 54.840 -0.064 0.000 0.947 34 L CB -2.029 40.010 42.059 -0.034 0.000 2.066 34 L HN 0.541 nan 8.230 nan 0.000 0.851 35 L N -0.014 121.118 121.223 -0.151 0.000 2.416 35 L HA 0.225 4.651 4.340 0.143 0.000 0.272 35 L C 1.237 178.161 176.870 0.090 0.000 1.161 35 L CA 0.049 54.825 54.840 -0.108 0.000 0.845 35 L CB 0.475 42.262 42.059 -0.454 0.000 1.119 35 L HN 0.182 nan 8.230 nan 0.000 0.464 36 R N 2.134 122.755 120.500 0.201 0.000 2.536 36 R HA 0.505 4.931 4.340 0.143 0.000 0.279 36 R C -1.056 175.453 176.300 0.348 0.000 1.001 36 R CA -0.586 55.639 56.100 0.209 0.000 1.027 36 R CB 1.576 31.918 30.300 0.070 0.000 1.096 36 R HN 0.523 nan 8.270 nan 0.000 0.502 37 Y N -1.066 119.295 120.300 0.103 0.000 2.602 37 Y HA 0.705 5.344 4.550 0.149 0.000 0.342 37 Y C -0.705 175.123 175.900 -0.120 0.000 1.029 37 Y CA -1.481 56.563 58.100 -0.094 0.000 1.080 37 Y CB 1.295 39.614 38.460 -0.236 0.000 1.284 37 Y HN 0.789 nan 8.280 nan 0.000 0.485 38 C N 1.313 120.521 119.300 -0.154 0.000 3.173 38 C HA 0.912 5.457 4.460 0.143 0.000 0.310 38 C C -1.677 173.293 174.990 -0.033 0.000 1.306 38 C CA -0.858 58.044 59.018 -0.192 0.000 1.426 38 C CB 1.280 28.936 27.740 -0.139 0.000 1.800 38 C HN 0.936 nan 8.230 nan 0.000 0.470 39 V N 2.884 122.857 119.914 0.099 0.000 2.487 39 V HA 0.535 4.740 4.120 0.143 0.000 0.298 39 V C -0.393 175.851 176.094 0.251 0.000 1.028 39 V CA -0.062 62.380 62.300 0.237 0.000 0.860 39 V CB 1.476 33.584 31.823 0.476 0.000 0.991 39 V HN 0.965 nan 8.190 nan 0.000 0.427 40 Q N 2.775 122.681 119.800 0.177 0.000 2.282 40 Q HA 0.472 4.898 4.340 0.143 0.000 0.260 40 Q C -0.564 175.447 176.000 0.018 0.000 0.964 40 Q CA -0.606 55.259 55.803 0.104 0.000 0.880 40 Q CB 2.642 31.397 28.738 0.029 0.000 1.286 40 Q HN 0.584 nan 8.270 nan 0.000 0.445 41 K N 2.263 122.622 120.400 -0.068 0.000 2.248 41 K HA 0.160 4.566 4.320 0.143 0.000 0.281 41 K C -1.337 175.085 176.600 -0.298 0.000 1.054 41 K CA -0.241 55.785 56.287 -0.435 0.000 0.903 41 K CB 0.573 32.847 32.500 -0.378 0.000 1.077 41 K HN 0.690 nan 8.250 nan 0.000 0.474 42 H N 3.352 122.070 119.070 -0.587 0.000 2.792 42 H HA 0.081 4.721 4.556 0.141 0.000 0.298 42 H C -0.937 174.105 175.328 -0.478 0.000 1.042 42 H CA -0.733 55.015 56.048 -0.500 0.000 1.300 42 H CB 0.932 30.288 29.762 -0.675 0.000 1.431 42 H HN 0.614 nan 8.280 nan 0.000 0.496 43 D N 4.509 124.893 120.400 -0.027 0.000 2.885 43 D HA 0.145 4.871 4.640 0.143 0.000 0.234 43 D C 0.378 176.660 176.300 -0.030 0.000 1.129 43 D CA 0.094 54.056 54.000 -0.063 0.000 0.991 43 D CB -0.564 40.215 40.800 -0.034 0.000 1.137 43 D HN 0.632 nan 8.370 nan 0.000 0.459 44 A N 0.245 122.975 122.820 -0.149 0.000 2.372 44 A HA 0.254 4.660 4.320 0.143 0.000 0.271 44 A C 1.866 179.389 177.584 -0.102 0.000 1.470 44 A CA 0.242 52.172 52.037 -0.177 0.000 0.827 44 A CB -0.305 18.466 19.000 -0.380 0.000 1.405 44 A HN 0.291 nan 8.150 nan 0.000 0.536 45 S N -0.882 114.743 115.700 -0.126 0.000 2.374 45 S HA -0.124 4.432 4.470 0.143 0.000 0.227 45 S C 0.801 175.366 174.600 -0.059 0.000 1.037 45 S CA 1.257 59.404 58.200 -0.088 0.000 1.024 45 S CB -0.338 62.797 63.200 -0.109 0.000 0.861 45 S HN 0.504 nan 8.310 nan 0.000 0.456 46 R N 1.261 121.727 120.500 -0.057 0.000 2.310 46 R HA 0.369 4.795 4.340 0.143 0.000 0.324 46 R C -0.786 175.550 176.300 0.060 0.000 0.955 46 R CA -0.819 55.277 56.100 -0.006 0.000 0.830 46 R CB 0.841 31.132 30.300 -0.015 0.000 1.154 46 R HN 0.358 nan 8.270 nan 0.000 0.458 47 L N 5.654 126.882 121.223 0.010 0.000 2.578 47 L HA 0.002 4.428 4.340 0.143 0.000 0.279 47 L C 0.209 177.097 176.870 0.030 0.000 1.227 47 L CA 0.976 55.785 54.840 -0.052 0.000 0.900 47 L CB 0.032 42.045 42.059 -0.077 0.000 1.144 47 L HN 0.675 nan 8.230 nan 0.000 0.496 48 H N 2.384 121.358 119.070 -0.160 0.000 2.960 48 H HA 0.388 5.026 4.556 0.138 0.000 0.323 48 H C -1.735 173.486 175.328 -0.178 0.000 1.326 48 H CA -0.919 55.096 56.048 -0.055 0.000 1.124 48 H CB 0.548 30.304 29.762 -0.010 0.000 1.853 48 H HN 0.484 nan 8.280 nan 0.000 0.536 49 Y N 0.068 120.394 120.300 0.043 0.000 2.393 49 Y HA 0.318 4.982 4.550 0.190 0.000 0.341 49 Y C -0.268 175.728 175.900 0.160 0.000 0.988 49 Y CA -0.680 57.410 58.100 -0.018 0.000 1.078 49 Y CB 1.748 40.135 38.460 -0.121 0.000 1.203 49 Y HN 0.486 nan 8.280 nan 0.000 0.453 50 D N 3.116 123.679 120.400 0.272 0.000 2.303 50 D HA 0.175 4.901 4.640 0.143 0.000 0.236 50 D C -1.342 175.123 176.300 0.274 0.000 1.068 50 D CA -0.194 53.974 54.000 0.281 0.000 0.830 50 D CB 1.416 42.340 40.800 0.207 0.000 1.109 50 D HN 0.366 nan 8.370 nan 0.000 0.496 51 F N 3.333 123.367 119.950 0.140 0.000 2.388 51 F HA 0.375 5.009 4.527 0.177 0.000 0.358 51 F C -0.157 175.711 175.800 0.115 0.000 1.122 51 F CA -0.639 57.420 58.000 0.098 0.000 1.056 51 F CB 0.650 39.664 39.000 0.023 0.000 1.155 51 F HN 0.045 nan 8.300 nan 0.000 0.461 52 R N 7.345 127.709 120.500 -0.227 0.000 2.561 52 R HA 0.581 5.007 4.340 0.143 0.000 0.297 52 R C -1.639 174.489 176.300 -0.286 0.000 0.969 52 R CA -0.973 55.049 56.100 -0.129 0.000 0.879 52 R CB 2.197 32.459 30.300 -0.063 0.000 1.178 52 R HN 0.646 nan 8.270 nan 0.000 0.445 53 L N 2.198 123.266 121.223 -0.259 0.000 2.325 53 L HA 0.345 4.771 4.340 0.143 0.000 0.281 53 L C 0.306 177.126 176.870 -0.083 0.000 1.004 53 L CA -0.685 53.856 54.840 -0.498 0.000 0.823 53 L CB 1.869 43.242 42.059 -1.143 0.000 1.236 53 L HN 0.599 nan 8.230 nan 0.000 0.415 54 E N 3.809 124.128 120.200 0.199 0.000 2.417 54 E HA 0.227 4.663 4.350 0.143 0.000 0.261 54 E C -1.391 175.473 176.600 0.440 0.000 1.000 54 E CA -0.133 56.443 56.400 0.293 0.000 0.919 54 E CB 0.805 30.661 29.700 0.259 0.000 0.955 54 E HN 0.362 nan 8.360 nan 0.000 0.455 55 L N 4.977 126.350 121.223 0.251 0.000 2.543 55 L HA 0.214 4.640 4.340 0.143 0.000 0.265 55 L C -1.373 175.572 176.870 0.125 0.000 0.945 55 L CA -0.270 54.713 54.840 0.239 0.000 0.869 55 L CB 1.895 44.126 42.059 0.285 0.000 1.294 55 L HN 0.647 nan 8.230 nan 0.000 0.405 56 D N 4.573 125.029 120.400 0.094 0.000 2.686 56 D HA -0.169 4.557 4.640 0.143 0.000 0.235 56 D C 1.095 177.422 176.300 0.046 0.000 1.160 56 D CA 1.856 55.891 54.000 0.058 0.000 0.645 56 D CB -0.900 39.932 40.800 0.054 0.000 1.039 56 D HN 1.327 nan 8.370 nan 0.000 0.423 57 G N -1.529 107.301 108.800 0.050 0.000 2.159 57 G HA2 -0.284 3.761 3.960 0.143 0.000 0.256 57 G HA3 -0.284 3.761 3.960 0.143 0.000 0.256 57 G C 0.424 175.346 174.900 0.036 0.000 0.977 57 G CA 0.838 45.960 45.100 0.037 0.000 0.652 57 G HN 0.801 nan 8.290 nan 0.000 0.531 58 T N -0.598 113.983 114.554 0.044 0.000 2.883 58 T HA 0.640 5.076 4.350 0.143 0.000 0.296 58 T C -0.602 174.124 174.700 0.044 0.000 1.117 58 T CA -0.679 61.440 62.100 0.032 0.000 1.006 58 T CB 1.139 70.009 68.868 0.003 0.000 1.191 58 T HN 0.491 nan 8.240 nan 0.000 0.508 59 L N 4.049 125.295 121.223 0.039 0.000 2.270 59 L HA 0.443 4.869 4.340 0.143 0.000 0.286 59 L C 0.258 177.103 176.870 -0.041 0.000 1.059 59 L CA -1.029 53.826 54.840 0.026 0.000 0.839 59 L CB 0.778 42.872 42.059 0.059 0.000 1.221 59 L HN 0.394 nan 8.230 nan 0.000 0.431 60 K N 2.512 122.856 120.400 -0.094 0.000 2.416 60 K HA 0.252 4.657 4.320 0.143 0.000 0.283 60 K C -0.235 176.158 176.600 -0.345 0.000 1.037 60 K CA 0.056 56.173 56.287 -0.283 0.000 0.995 60 K CB 1.080 33.424 32.500 -0.260 0.000 0.938 60 K HN 0.422 nan 8.250 nan 0.000 0.475 61 S N 2.549 117.918 115.700 -0.552 0.000 2.526 61 S HA 0.578 5.134 4.470 0.143 0.000 0.293 61 S C -1.015 173.299 174.600 -0.475 0.000 1.092 61 S CA -0.915 57.112 58.200 -0.288 0.000 0.980 61 S CB 1.516 64.624 63.200 -0.153 0.000 1.048 61 S HN 0.437 nan 8.310 nan 0.000 0.483 62 W N 1.217 122.492 121.300 -0.042 0.000 2.883 62 W HA 0.596 5.356 4.660 0.166 0.000 0.335 62 W C -0.448 176.096 176.519 0.042 0.000 1.083 62 W CA -1.048 56.267 57.345 -0.051 0.000 1.233 62 W CB 1.922 31.307 29.460 -0.125 0.000 1.412 62 W HN 0.730 nan 8.180 nan 0.000 0.490 63 A N 2.547 125.497 122.820 0.217 0.000 2.276 63 A HA 0.609 5.014 4.320 0.143 0.000 0.300 63 A C -0.621 177.072 177.584 0.181 0.000 1.235 63 A CA -0.415 51.749 52.037 0.211 0.000 0.867 63 A CB 0.718 19.766 19.000 0.081 0.000 1.137 63 A HN 0.333 nan 8.150 nan 0.000 0.527 64 V N 5.981 126.027 119.914 0.220 0.000 2.257 64 V HA 0.204 4.410 4.120 0.143 0.000 0.269 64 V C -1.843 174.367 176.094 0.194 0.000 1.040 64 V CA -0.949 61.435 62.300 0.141 0.000 0.813 64 V CB 1.074 32.942 31.823 0.075 0.000 1.065 64 V HN 0.749 nan 8.190 nan 0.000 0.457 65 P HA -0.096 nan 4.420 nan 0.000 0.216 65 P C 1.088 178.494 177.300 0.177 0.000 1.150 65 P CA 1.299 64.499 63.100 0.166 0.000 0.837 65 P CB 0.230 31.981 31.700 0.084 0.000 0.786 66 K N -1.167 119.302 120.400 0.115 0.000 2.372 66 K HA 0.352 4.757 4.320 0.143 0.000 0.200 66 K C 0.726 177.302 176.600 -0.040 0.000 1.022 66 K CA 0.305 56.637 56.287 0.075 0.000 1.125 66 K CB 0.262 32.791 32.500 0.050 0.000 0.855 66 K HN 0.133 nan 8.250 nan 0.000 0.524 67 G N 3.425 112.164 108.800 -0.102 0.000 2.787 67 G HA2 -0.180 3.866 3.960 0.143 0.000 0.685 67 G HA3 -0.180 3.866 3.960 0.143 0.000 0.685 67 G C -2.901 171.773 174.900 -0.376 0.000 1.437 67 G CA -1.104 43.623 45.100 -0.622 0.000 0.872 67 G HN -0.066 nan 8.290 nan 0.000 0.566 68 P HA 0.425 nan 4.420 nan 0.000 0.270 68 P C -0.040 177.281 177.300 0.035 0.000 1.223 68 P CA -0.086 62.939 63.100 -0.124 0.000 0.785 68 P CB 1.380 33.018 31.700 -0.103 0.000 0.923 69 C N 3.124 122.569 119.300 0.242 0.000 2.535 69 C HA 0.357 4.903 4.460 0.143 0.000 0.319 69 C C 1.544 176.680 174.990 0.244 0.000 1.171 69 C CA -0.578 58.562 59.018 0.203 0.000 1.394 69 C CB -0.184 27.619 27.740 0.106 0.000 1.990 69 C HN 0.550 nan 8.230 nan 0.000 0.466 70 L N 2.570 123.918 121.223 0.209 0.000 2.610 70 L HA 0.144 4.570 4.340 0.143 0.000 0.232 70 L C 0.649 177.491 176.870 -0.047 0.000 1.149 70 L CA 0.716 55.592 54.840 0.059 0.000 0.872 70 L CB -0.391 41.762 42.059 0.157 0.000 0.992 70 L HN 0.677 nan 8.230 nan 0.000 0.447 71 D N 0.599 120.999 120.400 -0.000 0.000 2.359 71 D HA 0.149 4.875 4.640 0.143 0.000 0.230 71 D C -1.755 174.512 176.300 -0.056 0.000 1.118 71 D CA -2.176 51.812 54.000 -0.020 0.000 0.844 71 D CB 1.878 42.690 40.800 0.019 0.000 1.059 71 D HN -0.137 nan 8.370 nan 0.000 0.493 72 P HA -0.049 nan 4.420 nan 0.000 0.225 72 P C 0.750 178.018 177.300 -0.054 0.000 1.148 72 P CA 0.730 63.774 63.100 -0.094 0.000 0.779 72 P CB 0.287 31.927 31.700 -0.100 0.000 0.780 73 A N -1.087 121.709 122.820 -0.040 0.000 2.167 73 A HA 0.053 4.459 4.320 0.143 0.000 0.214 73 A C 0.950 178.520 177.584 -0.023 0.000 1.151 73 A CA 0.528 52.545 52.037 -0.033 0.000 0.735 73 A CB -0.586 18.398 19.000 -0.027 0.000 0.802 73 A HN 0.041 nan 8.150 nan 0.000 0.467 74 V N 1.625 121.534 119.914 -0.008 0.000 2.383 74 V HA 0.188 4.394 4.120 0.143 0.000 0.275 74 V C -0.143 175.971 176.094 0.032 0.000 1.036 74 V CA -0.484 61.824 62.300 0.013 0.000 0.889 74 V CB 1.150 32.990 31.823 0.029 0.000 0.985 74 V HN 0.346 nan 8.190 nan 0.000 0.459 75 K N 5.295 125.715 120.400 0.033 0.000 2.183 75 K HA 0.582 4.988 4.320 0.143 0.000 0.274 75 K C -0.525 176.187 176.600 0.186 0.000 1.009 75 K CA -0.835 55.505 56.287 0.088 0.000 0.888 75 K CB 1.429 33.909 32.500 -0.034 0.000 1.078 75 K HN 0.394 nan 8.250 nan 0.000 0.459 76 R N 2.602 123.244 120.500 0.237 0.000 2.343 76 R HA 0.244 4.670 4.340 0.143 0.000 0.320 76 R C -0.514 175.910 176.300 0.206 0.000 0.956 76 R CA -1.217 54.995 56.100 0.186 0.000 0.836 76 R CB 0.957 31.300 30.300 0.071 0.000 1.151 76 R HN 0.481 nan 8.270 nan 0.000 0.450 77 L N 2.382 123.704 121.223 0.164 0.000 2.540 77 L HA 0.177 4.603 4.340 0.143 0.000 0.276 77 L C -0.428 176.365 176.870 -0.129 0.000 1.212 77 L CA 0.583 55.330 54.840 -0.155 0.000 0.893 77 L CB 0.503 42.528 42.059 -0.056 0.000 1.138 77 L HN 0.760 nan 8.230 nan 0.000 0.491 78 A N 5.619 128.321 122.820 -0.196 0.000 2.522 78 A HA 0.609 5.015 4.320 0.143 0.000 0.285 78 A C -1.047 176.645 177.584 0.180 0.000 1.198 78 A CA -0.594 51.438 52.037 -0.009 0.000 0.742 78 A CB 0.875 19.790 19.000 -0.142 0.000 1.176 78 A HN 0.471 nan 8.150 nan 0.000 0.444 79 V N 2.953 122.967 119.914 0.167 0.000 2.406 79 V HA 0.229 4.434 4.120 0.143 0.000 0.272 79 V C 0.586 176.764 176.094 0.140 0.000 1.043 79 V CA -0.321 62.078 62.300 0.165 0.000 0.915 79 V CB 1.116 32.977 31.823 0.063 0.000 0.988 79 V HN 0.983 nan 8.190 nan 0.000 0.466 80 Q N 4.518 124.387 119.800 0.115 0.000 2.289 80 Q HA 0.367 4.793 4.340 0.143 0.000 0.273 80 Q C -0.307 175.559 176.000 -0.223 0.000 1.029 80 Q CA 0.118 55.719 55.803 -0.337 0.000 0.896 80 Q CB 1.160 29.782 28.738 -0.193 0.000 1.182 80 Q HN 0.763 nan 8.270 nan 0.000 0.385 81 V N 0.678 120.413 119.914 -0.298 0.000 3.221 81 V HA 0.617 4.823 4.120 0.143 0.000 0.305 81 V C -0.331 175.661 176.094 -0.170 0.000 1.263 81 V CA -1.135 61.070 62.300 -0.158 0.000 1.048 81 V CB 1.184 32.974 31.823 -0.054 0.000 1.203 81 V HN 0.782 nan 8.190 nan 0.000 0.476 82 E N 1.064 121.212 120.200 -0.087 0.000 2.392 82 E HA 0.167 4.603 4.350 0.143 0.000 0.264 82 E C -0.602 175.971 176.600 -0.045 0.000 1.024 82 E CA 0.065 56.403 56.400 -0.103 0.000 0.903 82 E CB 0.177 29.790 29.700 -0.146 0.000 0.963 82 E HN 0.726 nan 8.360 nan 0.000 0.432 83 D N 2.441 122.777 120.400 -0.107 0.000 2.443 83 D HA 0.099 4.825 4.640 0.143 0.000 0.239 83 D C -0.526 175.740 176.300 -0.057 0.000 1.136 83 D CA 0.605 54.565 54.000 -0.067 0.000 0.879 83 D CB 0.328 41.072 40.800 -0.093 0.000 1.195 83 D HN 0.395 nan 8.370 nan 0.000 0.443 84 H N 0.514 119.507 119.070 -0.130 0.000 2.621 84 H HA 0.400 5.044 4.556 0.146 0.000 0.360 84 H C -2.064 173.226 175.328 -0.063 0.000 1.163 84 H CA -1.772 54.193 56.048 -0.138 0.000 1.194 84 H CB 1.475 31.150 29.762 -0.146 0.000 1.649 84 H HN 0.174 nan 8.280 nan 0.000 0.532 85 P HA 0.005 nan 4.420 nan 0.000 0.271 85 P C 0.746 178.116 177.300 0.116 0.000 1.218 85 P CA -0.061 63.070 63.100 0.052 0.000 0.780 85 P CB 1.144 32.859 31.700 0.026 0.000 0.901 86 L N 0.991 122.264 121.223 0.083 0.000 2.043 86 L HA -0.196 4.230 4.340 0.143 0.000 0.212 86 L C 1.780 178.708 176.870 0.097 0.000 1.075 86 L CA 1.690 56.580 54.840 0.084 0.000 0.752 86 L CB -0.871 41.223 42.059 0.059 0.000 0.891 86 L HN 0.378 nan 8.230 nan 0.000 0.432 87 D N -1.045 119.415 120.400 0.100 0.000 2.350 87 D HA -0.187 4.539 4.640 0.143 0.000 0.216 87 D C 1.817 178.206 176.300 0.149 0.000 0.968 87 D CA 0.876 54.936 54.000 0.100 0.000 0.894 87 D CB 0.050 40.901 40.800 0.085 0.000 0.909 87 D HN 0.359 nan 8.370 nan 0.000 0.520 88 Y N 1.520 121.856 120.300 0.060 0.000 2.497 88 Y HA -0.045 4.590 4.550 0.140 0.000 0.292 88 Y C 2.201 178.155 175.900 0.089 0.000 1.137 88 Y CA 0.560 58.709 58.100 0.082 0.000 1.285 88 Y CB -0.081 38.430 38.460 0.084 0.000 0.991 88 Y HN -0.060 nan 8.280 nan 0.000 0.556 89 A N -0.558 122.312 122.820 0.085 0.000 2.070 89 A HA -0.152 4.254 4.320 0.143 0.000 0.220 89 A C 1.480 179.028 177.584 -0.061 0.000 1.159 89 A CA 1.910 53.947 52.037 0.001 0.000 0.656 89 A CB -0.372 18.630 19.000 0.003 0.000 0.800 89 A HN 0.425 nan 8.150 nan 0.000 0.453 90 D N -1.988 118.382 120.400 -0.051 0.000 2.369 90 D HA 0.164 4.890 4.640 0.143 0.000 0.211 90 D C -0.154 176.081 176.300 -0.108 0.000 1.077 90 D CA -0.244 53.712 54.000 -0.072 0.000 0.842 90 D CB -0.091 40.682 40.800 -0.044 0.000 0.947 90 D HN 0.423 nan 8.370 nan 0.000 0.509 91 F N 2.348 122.090 119.950 -0.347 0.000 2.467 91 F HA 0.169 4.780 4.527 0.141 0.000 0.362 91 F C 0.327 175.924 175.800 -0.339 0.000 1.090 91 F CA 0.031 57.781 58.000 -0.416 0.000 1.202 91 F CB 0.552 39.048 39.000 -0.840 0.000 1.113 91 F HN -0.273 nan 8.300 nan 0.000 0.541 92 E N 3.962 123.571 120.200 -0.984 0.000 2.293 92 E HA 0.693 5.129 4.350 0.143 0.000 0.270 92 E C -0.199 175.726 176.600 -1.126 0.000 0.879 92 E CA -0.764 55.145 56.400 -0.817 0.000 0.756 92 E CB 2.018 31.477 29.700 -0.402 0.000 1.208 92 E HN 0.938 nan 8.360 nan 0.000 0.428 93 G N 0.943 109.332 108.800 -0.686 0.000 2.373 93 G HA2 0.041 4.087 3.960 0.143 0.000 0.250 93 G HA3 0.041 4.087 3.960 0.143 0.000 0.250 93 G C -1.226 173.644 174.900 -0.052 0.000 1.304 93 G CA -0.773 44.096 45.100 -0.385 0.000 0.948 93 G HN 0.362 nan 8.290 nan 0.000 0.474 94 S N 0.171 115.936 115.700 0.108 0.000 2.472 94 S HA 0.680 5.236 4.470 0.143 0.000 0.303 94 S C -0.190 174.550 174.600 0.232 0.000 1.099 94 S CA -0.561 57.729 58.200 0.149 0.000 1.077 94 S CB 1.312 64.565 63.200 0.089 0.000 1.031 94 S HN 0.553 nan 8.310 nan 0.000 0.487 95 I N 5.169 125.856 120.570 0.195 0.000 2.342 95 I HA 0.322 4.578 4.170 0.143 0.000 0.291 95 I C -1.941 174.253 176.117 0.128 0.000 1.010 95 I CA -2.831 58.570 61.300 0.168 0.000 1.308 95 I CB 0.459 38.582 38.000 0.206 0.000 1.400 95 I HN 0.339 nan 8.210 nan 0.000 0.488 96 P HA 0.167 nan 4.420 nan 0.000 0.272 96 P C -0.196 177.140 177.300 0.060 0.000 1.223 96 P CA -0.062 63.082 63.100 0.073 0.000 0.784 96 P CB 0.414 32.150 31.700 0.060 0.000 0.923 100 Y N 1.897 122.210 120.300 0.021 0.000 2.811 100 Y HA 0.299 4.933 4.550 0.141 0.000 0.334 100 Y C 1.627 177.565 175.900 0.063 0.000 1.247 100 Y CA 2.106 60.219 58.100 0.022 0.000 1.526 100 Y CB 0.271 38.734 38.460 0.004 0.000 1.284 100 Y HN 1.028 nan 8.280 nan 0.000 0.586 101 G N 3.355 111.837 108.800 -0.530 0.000 2.143 101 G HA2 -0.228 3.818 3.960 0.143 0.000 0.248 101 G HA3 -0.228 3.818 3.960 0.143 0.000 0.248 101 G C 0.200 175.128 174.900 0.046 0.000 0.991 101 G CA -0.068 44.884 45.100 -0.246 0.000 0.689 101 G HN 1.395 nan 8.290 nan 0.000 0.522 102 A N -0.215 122.597 122.820 -0.014 0.000 2.573 102 A HA 0.646 5.052 4.320 0.143 0.000 0.250 102 A C 1.380 179.010 177.584 0.077 0.000 1.049 102 A CA 1.753 53.823 52.037 0.054 0.000 0.767 102 A CB 0.079 19.087 19.000 0.015 0.000 0.965 102 A HN 2.507 nan 8.150 nan 0.000 0.514 103 G N 2.219 111.106 108.800 0.143 0.000 2.359 103 G HA2 0.353 4.399 3.960 0.143 0.000 0.314 103 G HA3 0.353 4.399 3.960 0.143 0.000 0.314 103 G C -1.473 173.529 174.900 0.171 0.000 1.364 103 G CA -0.738 44.443 45.100 0.136 0.000 0.978 103 G HN 0.674 nan 8.290 nan 0.000 0.615 104 D N -0.756 119.706 120.400 0.104 0.000 2.339 104 D HA 0.534 5.260 4.640 0.143 0.000 0.245 104 D C 0.128 176.433 176.300 0.009 0.000 1.115 104 D CA 0.160 54.187 54.000 0.045 0.000 0.917 104 D CB 1.849 42.652 40.800 0.005 0.000 1.192 104 D HN 0.364 nan 8.370 nan 0.000 0.428 105 V N 2.772 122.651 119.914 -0.058 0.000 2.531 105 V HA 0.457 4.663 4.120 0.143 0.000 0.301 105 V C 0.161 176.183 176.094 -0.119 0.000 1.034 105 V CA -0.814 61.415 62.300 -0.119 0.000 0.865 105 V CB 1.492 33.267 31.823 -0.079 0.000 0.995 105 V HN 0.403 nan 8.190 nan 0.000 0.424 106 I N 1.770 122.290 120.570 -0.084 0.000 2.846 106 I HA 0.749 5.005 4.170 0.143 0.000 0.307 106 I C -0.645 175.465 176.117 -0.011 0.000 1.053 106 I CA -1.155 60.108 61.300 -0.062 0.000 1.050 106 I CB 2.317 40.312 38.000 -0.008 0.000 1.239 106 I HN 0.230 nan 8.210 nan 0.000 0.439 107 V N 3.960 123.861 119.914 -0.022 0.000 2.372 107 V HA 0.015 4.221 4.120 0.143 0.000 0.261 107 V C 0.197 176.353 176.094 0.102 0.000 1.055 107 V CA 0.083 62.395 62.300 0.020 0.000 0.930 107 V CB 0.388 32.181 31.823 -0.051 0.000 1.031 107 V HN 0.984 nan 8.190 nan 0.000 0.479 108 W N 4.003 125.306 121.300 0.006 0.000 2.523 108 W HA 0.134 4.879 4.660 0.142 0.000 0.278 108 W C 0.628 177.187 176.519 0.066 0.000 1.236 108 W CA 0.770 58.155 57.345 0.066 0.000 1.306 108 W CB 0.503 30.068 29.460 0.175 0.000 1.101 108 W HN 0.585 nan 8.180 nan 0.000 0.577 109 D N -0.809 119.715 120.400 0.207 0.000 2.609 109 D HA 0.374 5.099 4.640 0.143 0.000 0.239 109 D C -1.106 175.129 176.300 -0.109 0.000 1.229 109 D CA -0.705 53.300 54.000 0.009 0.000 0.808 109 D CB 1.231 42.149 40.800 0.198 0.000 1.448 109 D HN 0.078 nan 8.370 nan 0.000 0.433 110 R N 0.785 121.108 120.500 -0.295 0.000 2.712 110 R HA 0.805 5.231 4.340 0.143 0.000 0.272 110 R C -0.495 175.404 176.300 -0.669 0.000 1.032 110 R CA -0.882 54.852 56.100 -0.609 0.000 0.874 110 R CB 1.170 31.273 30.300 -0.328 0.000 1.256 110 R HN 0.641 nan 8.270 nan 0.000 0.468 111 G N -0.095 108.215 108.800 -0.817 0.000 2.404 111 G HA2 0.477 4.522 3.960 0.143 0.000 0.253 111 G HA3 0.477 4.522 3.960 0.143 0.000 0.253 111 G C -1.819 173.055 174.900 -0.044 0.000 1.253 111 G CA -0.344 44.577 45.100 -0.299 0.000 0.917 111 G HN 0.817 nan 8.290 nan 0.000 0.480 112 A N -0.410 122.575 122.820 0.275 0.000 2.337 112 A HA 0.851 5.257 4.320 0.143 0.000 0.331 112 A C -0.573 177.334 177.584 0.537 0.000 1.137 112 A CA -0.216 52.014 52.037 0.321 0.000 0.807 112 A CB 0.963 20.055 19.000 0.152 0.000 1.250 112 A HN 1.743 nan 8.150 nan 0.000 0.468 113 W N 0.670 122.095 121.300 0.208 0.000 2.761 113 W HA 0.731 5.482 4.660 0.150 0.000 0.340 113 W C -1.870 174.706 176.519 0.095 0.000 1.072 113 W CA -0.822 56.592 57.345 0.116 0.000 1.215 113 W CB 1.041 30.485 29.460 -0.026 0.000 1.420 113 W HN 0.521 nan 8.180 nan 0.000 0.519 114 T N 4.197 118.822 114.554 0.118 0.000 2.890 114 T HA 0.312 4.748 4.350 0.143 0.000 0.295 114 T C -2.683 172.047 174.700 0.049 0.000 0.993 114 T CA -1.143 60.895 62.100 -0.103 0.000 0.979 114 T CB 1.882 70.753 68.868 0.005 0.000 0.967 114 T HN 0.046 nan 8.240 nan 0.000 0.441 115 P HA 0.222 nan 4.420 nan 0.000 0.268 115 P C 0.428 177.795 177.300 0.111 0.000 1.205 115 P CA -0.226 62.939 63.100 0.110 0.000 0.771 115 P CB 0.704 32.391 31.700 -0.021 0.000 0.858 116 L N 0.306 121.625 121.223 0.159 0.000 2.513 116 L HA 0.239 4.665 4.340 0.143 0.000 0.222 116 L C 0.760 177.680 176.870 0.084 0.000 1.096 116 L CA 0.837 55.735 54.840 0.096 0.000 0.857 116 L CB -0.063 42.042 42.059 0.078 0.000 1.026 116 L HN 0.407 nan 8.230 nan 0.000 0.469 117 D N -1.378 119.082 120.400 0.100 0.000 2.583 117 D HA 0.059 4.785 4.640 0.143 0.000 0.248 117 D C -1.114 175.245 176.300 0.099 0.000 1.209 117 D CA -0.650 53.402 54.000 0.086 0.000 0.848 117 D CB 1.706 42.559 40.800 0.088 0.000 1.431 117 D HN -0.133 nan 8.370 nan 0.000 0.436 118 D N 1.643 122.094 120.400 0.085 0.000 3.167 118 D HA -0.080 4.645 4.640 0.143 0.000 0.232 118 D C -1.318 175.059 176.300 0.128 0.000 1.231 118 D CA -0.505 53.548 54.000 0.089 0.000 0.845 118 D CB 1.018 41.866 40.800 0.079 0.000 1.157 118 D HN 0.165 nan 8.370 nan 0.000 0.576 119 P HA -0.124 nan 4.420 nan 0.000 0.217 119 P C 1.258 178.687 177.300 0.215 0.000 1.151 119 P CA 0.814 64.061 63.100 0.244 0.000 0.828 119 P CB 0.317 32.203 31.700 0.310 0.000 0.788 120 R N 0.157 120.754 120.500 0.162 0.000 2.066 120 R HA -0.099 4.326 4.340 0.143 0.000 0.232 120 R C 2.589 178.977 176.300 0.146 0.000 1.131 120 R CA 1.346 57.534 56.100 0.145 0.000 0.955 120 R CB -0.702 29.662 30.300 0.106 0.000 0.851 120 R HN 0.272 nan 8.270 nan 0.000 0.432 121 E N 0.105 120.382 120.200 0.129 0.000 2.077 121 E HA -0.161 4.275 4.350 0.143 0.000 0.193 121 E C 2.032 178.730 176.600 0.162 0.000 0.989 121 E CA 1.320 57.796 56.400 0.128 0.000 0.800 121 E CB -0.160 29.604 29.700 0.107 0.000 0.746 121 E HN 0.439 nan 8.360 nan 0.000 0.452 122 G N 1.461 110.368 108.800 0.179 0.000 2.446 122 G HA2 -0.284 3.762 3.960 0.143 0.000 0.217 122 G HA3 -0.284 3.762 3.960 0.143 0.000 0.217 122 G C 1.506 176.592 174.900 0.310 0.000 1.168 122 G CA 0.910 46.138 45.100 0.214 0.000 0.771 122 G HN 0.311 nan 8.290 nan 0.000 0.551 123 L N 0.674 122.088 121.223 0.319 0.000 2.083 123 L HA 0.022 4.447 4.340 0.143 0.000 0.209 123 L C 2.583 179.698 176.870 0.407 0.000 1.083 123 L CA 2.534 57.629 54.840 0.425 0.000 0.752 123 L CB -0.520 41.715 42.059 0.294 0.000 0.899 123 L HN 0.335 nan 8.230 nan 0.000 0.433 124 E N 0.520 120.877 120.200 0.261 0.000 2.047 124 E HA -0.240 4.195 4.350 0.143 0.000 0.191 124 E C 2.026 178.727 176.600 0.169 0.000 0.987 124 E CA 1.874 58.390 56.400 0.194 0.000 0.799 124 E CB -0.240 29.543 29.700 0.138 0.000 0.752 124 E HN 0.669 nan 8.360 nan 0.000 0.449 125 K N -1.276 119.227 120.400 0.170 0.000 2.487 125 K HA 0.161 4.566 4.320 0.143 0.000 0.192 125 K C 0.879 177.543 176.600 0.106 0.000 1.027 125 K CA 0.688 57.051 56.287 0.126 0.000 1.054 125 K CB 0.186 32.763 32.500 0.129 0.000 0.824 125 K HN 0.187 nan 8.250 nan 0.000 0.510 126 G N 1.605 110.492 108.800 0.145 0.000 2.142 126 G HA2 -0.288 3.758 3.960 0.143 0.000 0.225 126 G HA3 -0.288 3.758 3.960 0.143 0.000 0.225 126 G C -0.663 174.319 174.900 0.136 0.000 1.015 126 G CA 0.314 45.359 45.100 -0.091 0.000 0.716 126 G HN 0.729 nan 8.290 nan 0.000 0.508 127 H N -0.965 118.263 119.070 0.263 0.000 3.149 127 H HA 0.518 5.156 4.556 0.137 0.000 0.334 127 H C -1.199 174.363 175.328 0.390 0.000 1.000 127 H CA -0.842 55.399 56.048 0.321 0.000 1.415 127 H CB 0.997 30.876 29.762 0.196 0.000 1.819 127 H HN 0.142 nan 8.280 nan 0.000 0.486 128 L N 4.031 125.402 121.223 0.247 0.000 2.305 128 L HA 0.289 4.715 4.340 0.143 0.000 0.284 128 L C 0.032 176.978 176.870 0.126 0.000 1.013 128 L CA -0.512 54.421 54.840 0.156 0.000 0.819 128 L CB 1.837 44.027 42.059 0.220 0.000 1.227 128 L HN 0.441 nan 8.230 nan 0.000 0.417 129 S N 4.188 119.899 115.700 0.020 0.000 2.449 129 S HA 0.817 5.373 4.470 0.143 0.000 0.310 129 S C -0.832 173.911 174.600 0.238 0.000 1.096 129 S CA -0.458 57.751 58.200 0.014 0.000 1.095 129 S CB 0.415 63.603 63.200 -0.019 0.000 1.007 129 S HN 0.386 nan 8.310 nan 0.000 0.474 130 F N 1.683 121.672 119.950 0.066 0.000 2.713 130 F HA 0.880 5.491 4.527 0.141 0.000 0.311 130 F C -0.745 175.174 175.800 0.198 0.000 1.141 130 F CA -1.331 56.793 58.000 0.207 0.000 0.939 130 F CB 0.841 40.084 39.000 0.406 0.000 1.325 130 F HN 0.603 nan 8.300 nan 0.000 0.453 131 A N 2.253 125.303 122.820 0.384 0.000 2.340 131 A HA 0.866 5.272 4.320 0.143 0.000 0.331 131 A C -1.428 176.399 177.584 0.406 0.000 1.140 131 A CA -0.871 51.339 52.037 0.288 0.000 0.801 131 A CB 1.205 20.306 19.000 0.169 0.000 1.234 131 A HN 0.831 nan 8.150 nan 0.000 0.469 132 L N 1.505 122.935 121.223 0.344 0.000 2.334 132 L HA 0.480 4.906 4.340 0.143 0.000 0.276 132 L C -0.922 176.099 176.870 0.252 0.000 1.014 132 L CA -0.664 54.296 54.840 0.200 0.000 0.815 132 L CB 1.973 43.982 42.059 -0.082 0.000 1.268 132 L HN 0.622 nan 8.230 nan 0.000 0.428 133 D N 2.744 123.331 120.400 0.311 0.000 2.440 133 D HA 0.527 5.252 4.640 0.143 0.000 0.252 133 D C -0.161 176.339 176.300 0.333 0.000 1.180 133 D CA 0.084 54.242 54.000 0.263 0.000 0.894 133 D CB 2.375 43.284 40.800 0.182 0.000 1.111 133 D HN 0.763 nan 8.370 nan 0.000 0.544 134 G N 1.081 110.067 108.800 0.311 0.000 2.846 134 G HA2 0.149 4.195 3.960 0.143 0.000 0.299 134 G HA3 0.149 4.195 3.960 0.143 0.000 0.299 134 G C 0.491 175.474 174.900 0.138 0.000 1.242 134 G CA -0.221 45.025 45.100 0.243 0.000 0.800 134 G HN 0.207 nan 8.290 nan 0.000 0.538 135 E N -0.507 119.733 120.200 0.067 0.000 2.086 135 E HA 0.121 4.557 4.350 0.143 0.000 0.190 135 E C 1.936 178.546 176.600 0.016 0.000 0.975 135 E CA 1.516 57.920 56.400 0.006 0.000 0.813 135 E CB 0.117 29.773 29.700 -0.072 0.000 0.768 135 E HN 0.439 nan 8.360 nan 0.000 0.457 136 K N -1.020 119.399 120.400 0.032 0.000 2.424 136 K HA 0.291 4.697 4.320 0.143 0.000 0.198 136 K C 0.953 177.690 176.600 0.228 0.000 1.190 136 K CA 0.097 56.409 56.287 0.042 0.000 0.935 136 K CB 0.737 33.090 32.500 -0.244 0.000 1.087 136 K HN 0.040 nan 8.250 nan 0.000 0.524 137 L N 1.972 123.385 121.223 0.316 0.000 2.928 137 L HA 0.250 4.676 4.340 0.143 0.000 0.246 137 L C -0.181 176.983 176.870 0.490 0.000 1.239 137 L CA -0.293 54.821 54.840 0.457 0.000 1.035 137 L CB 0.671 42.940 42.059 0.351 0.000 1.360 137 L HN -0.021 nan 8.230 nan 0.000 0.529 138 S N 0.627 116.533 115.700 0.344 0.000 2.559 138 S HA 0.450 5.006 4.470 0.143 0.000 0.282 138 S C 0.746 175.522 174.600 0.292 0.000 1.336 138 S CA 0.674 59.050 58.200 0.292 0.000 1.037 138 S CB 0.944 64.251 63.200 0.179 0.000 0.853 138 S HN 0.645 nan 8.310 nan 0.000 0.523 139 G N 1.956 110.894 108.800 0.230 0.000 2.373 139 G HA2 -0.030 4.016 3.960 0.143 0.000 0.634 139 G HA3 -0.030 4.016 3.960 0.143 0.000 0.634 139 G C -1.360 173.566 174.900 0.042 0.000 1.267 139 G CA -1.084 44.052 45.100 0.061 0.000 1.008 139 G HN 0.693 nan 8.290 nan 0.000 0.497 140 R N -1.036 119.333 120.500 -0.219 0.000 2.486 140 R HA 0.674 5.100 4.340 0.143 0.000 0.286 140 R C -0.969 174.945 176.300 -0.644 0.000 0.999 140 R CA -0.287 55.646 56.100 -0.278 0.000 0.993 140 R CB 1.310 31.469 30.300 -0.235 0.000 1.084 140 R HN 0.530 nan 8.270 nan 0.000 0.487 141 W N 0.212 121.083 121.300 -0.714 0.000 3.062 141 W HA 0.371 5.022 4.660 -0.016 0.000 0.336 141 W C -0.254 175.619 176.519 -1.076 0.000 1.224 141 W CA -0.527 56.311 57.345 -0.845 0.000 1.159 141 W CB 1.240 30.076 29.460 -1.040 0.000 1.454 141 W HN 0.341 nan 8.180 nan 0.000 0.569 142 H N 1.683 120.688 119.070 -0.108 0.000 2.600 142 H HA 0.541 5.175 4.556 0.129 0.000 0.357 142 H C -1.218 174.214 175.328 0.174 0.000 1.106 142 H CA -0.859 55.230 56.048 0.069 0.000 1.193 142 H CB 2.314 32.184 29.762 0.180 0.000 1.594 142 H HN 0.141 nan 8.280 nan 0.000 0.526 143 L N 4.421 125.899 121.223 0.425 0.000 2.305 143 L HA 0.439 4.864 4.340 0.143 0.000 0.284 143 L C -0.391 176.859 176.870 0.633 0.000 1.013 143 L CA -0.439 54.594 54.840 0.323 0.000 0.819 143 L CB 0.983 42.972 42.059 -0.117 0.000 1.227 143 L HN 0.387 nan 8.230 nan 0.000 0.417 144 I N 3.826 124.723 120.570 0.545 0.000 2.436 144 I HA 0.463 4.719 4.170 0.143 0.000 0.289 144 I C -0.154 176.057 176.117 0.156 0.000 1.010 144 I CA -0.599 60.913 61.300 0.354 0.000 1.098 144 I CB 1.944 40.056 38.000 0.187 0.000 1.266 144 I HN 0.550 nan 8.210 nan 0.000 0.434 145 R N 3.292 123.567 120.500 -0.374 0.000 2.486 145 R HA 0.382 4.808 4.340 0.143 0.000 0.286 145 R C -0.062 176.044 176.300 -0.324 0.000 0.999 145 R CA -0.347 55.250 56.100 -0.839 0.000 0.993 145 R CB 1.617 30.921 30.300 -1.661 0.000 1.084 145 R HN 0.679 nan 8.270 nan 0.000 0.487 146 T N 1.334 115.770 114.554 -0.197 0.000 2.926 146 T HA -0.020 4.416 4.350 0.143 0.000 0.307 146 T C 0.996 175.625 174.700 -0.118 0.000 1.059 146 T CA -0.322 61.736 62.100 -0.069 0.000 1.122 146 T CB 0.254 69.131 68.868 0.015 0.000 0.972 146 T HN 0.778 nan 8.240 nan 0.000 0.545 147 N N 3.826 122.482 118.700 -0.073 0.000 2.314 147 N HA 0.069 4.894 4.740 0.143 0.000 0.200 147 N C -0.090 175.396 175.510 -0.040 0.000 1.135 147 N CA -0.245 52.767 53.050 -0.064 0.000 0.835 147 N CB -0.367 38.090 38.487 -0.050 0.000 0.989 147 N HN 0.374 nan 8.380 nan 0.000 0.478 148 L N 1.800 123.004 121.223 -0.031 0.000 2.361 148 L HA 0.202 4.628 4.340 0.143 0.000 0.278 148 L C 0.442 177.303 176.870 -0.014 0.000 1.113 148 L CA -0.165 54.666 54.840 -0.015 0.000 0.849 148 L CB 0.252 42.310 42.059 -0.002 0.000 1.155 148 L HN 0.084 nan 8.230 nan 0.000 0.452 149 R N 4.013 124.507 120.500 -0.010 0.000 2.537 149 R HA 0.155 4.581 4.340 0.143 0.000 0.281 149 R C 1.036 177.335 176.300 -0.003 0.000 0.988 149 R CA 1.011 57.107 56.100 -0.007 0.000 1.077 149 R CB 0.011 30.309 30.300 -0.004 0.000 0.932 149 R HN 1.008 nan 8.270 nan 0.000 0.409 150 G N 2.576 111.375 108.800 -0.001 0.000 2.143 150 G HA2 -0.303 3.743 3.960 0.143 0.000 0.248 150 G HA3 -0.303 3.743 3.960 0.143 0.000 0.248 150 G C 0.352 175.255 174.900 0.005 0.000 0.991 150 G CA 0.496 45.597 45.100 0.002 0.000 0.689 150 G HN 0.647 nan 8.290 nan 0.000 0.522 151 K N -0.916 119.486 120.400 0.003 0.000 2.665 151 K HA 0.143 4.549 4.320 0.143 0.000 0.194 151 K C 1.355 177.955 176.600 0.001 0.000 1.135 151 K CA -0.409 55.883 56.287 0.009 0.000 1.089 151 K CB 0.335 32.844 32.500 0.015 0.000 0.817 151 K HN 0.166 nan 8.250 nan 0.000 0.506 152 Q N 0.364 120.164 119.800 -0.001 0.000 2.437 152 Q HA -0.068 4.358 4.340 0.143 0.000 0.210 152 Q C 1.734 177.768 176.000 0.056 0.000 0.972 152 Q CA 1.257 57.051 55.803 -0.015 0.000 0.903 152 Q CB 0.079 28.820 28.738 0.006 0.000 0.967 152 Q HN 0.309 nan 8.270 nan 0.000 0.486 153 S N -0.918 114.840 115.700 0.098 0.000 2.562 153 S HA -0.049 4.507 4.470 0.143 0.000 0.221 153 S C 0.897 175.668 174.600 0.285 0.000 0.975 153 S CA -0.157 58.164 58.200 0.202 0.000 0.918 153 S CB 0.033 63.294 63.200 0.101 0.000 0.772 153 S HN 0.293 nan 8.310 nan 0.000 0.531 154 Q N 0.635 120.508 119.800 0.123 0.000 2.337 154 Q HA 0.330 4.756 4.340 0.143 0.000 0.255 154 Q C -1.697 174.306 176.000 0.005 0.000 0.997 154 Q CA -0.635 55.197 55.803 0.049 0.000 0.925 154 Q CB 0.354 29.087 28.738 -0.008 0.000 1.212 154 Q HN 0.555 nan 8.270 nan 0.000 0.436 155 W N 3.421 124.631 121.300 -0.151 0.000 2.850 155 W HA 0.574 5.312 4.660 0.131 0.000 0.349 155 W C -1.055 175.157 176.519 -0.512 0.000 1.133 155 W CA -0.526 56.750 57.345 -0.116 0.000 1.117 155 W CB 1.148 30.636 29.460 0.047 0.000 1.442 155 W HN 0.454 nan 8.180 nan 0.000 0.575 156 F N 1.910 122.011 119.950 0.252 0.000 2.540 156 F HA 0.459 5.053 4.527 0.112 0.000 0.317 156 F C -0.473 175.369 175.800 0.070 0.000 1.104 156 F CA -1.121 56.949 58.000 0.117 0.000 0.913 156 F CB 1.346 40.388 39.000 0.071 0.000 1.170 156 F HN -0.124 nan 8.300 nan 0.000 0.450 157 L N 4.677 125.964 121.223 0.108 0.000 2.264 157 L HA 0.779 5.205 4.340 0.143 0.000 0.289 157 L C -1.068 175.901 176.870 0.164 0.000 1.044 157 L CA -0.418 54.430 54.840 0.014 0.000 0.807 157 L CB 0.967 42.876 42.059 -0.251 0.000 1.192 157 L HN 0.382 nan 8.230 nan 0.000 0.425 158 V N 4.429 124.477 119.914 0.224 0.000 2.638 158 V HA 0.426 4.632 4.120 0.143 0.000 0.306 158 V C -0.269 175.897 176.094 0.119 0.000 1.052 158 V CA -1.076 61.329 62.300 0.175 0.000 0.885 158 V CB 1.679 33.577 31.823 0.123 0.000 0.999 158 V HN 0.708 nan 8.190 nan 0.000 0.424 159 K N 3.494 123.812 120.400 -0.136 0.000 2.326 159 K HA 0.604 5.009 4.320 0.143 0.000 0.275 159 K C 0.146 176.534 176.600 -0.354 0.000 1.018 159 K CA 0.390 56.268 56.287 -0.682 0.000 0.962 159 K CB 1.032 33.041 32.500 -0.817 0.000 0.953 159 K HN 0.931 nan 8.250 nan 0.000 0.475 160 A N 4.133 126.702 122.820 -0.418 0.000 2.322 160 A HA 0.261 4.667 4.320 0.143 0.000 0.269 160 A C -0.580 176.879 177.584 -0.209 0.000 1.094 160 A CA -0.497 51.429 52.037 -0.184 0.000 0.807 160 A CB 0.199 19.083 19.000 -0.194 0.000 1.047 160 A HN 0.771 nan 8.150 nan 0.000 0.487 161 K N 1.435 121.768 120.400 -0.113 0.000 2.419 161 K HA 0.199 4.604 4.320 0.143 0.000 0.282 161 K C -0.753 175.782 176.600 -0.109 0.000 1.056 161 K CA 0.684 56.908 56.287 -0.105 0.000 1.035 161 K CB 0.035 32.497 32.500 -0.064 0.000 0.921 161 K HN 0.887 nan 8.250 nan 0.000 0.472 162 D N 0.536 120.861 120.400 -0.125 0.000 2.992 162 D HA 0.051 4.777 4.640 0.143 0.000 0.349 162 D C 0.863 177.104 176.300 -0.098 0.000 1.393 162 D CA -0.532 53.406 54.000 -0.103 0.000 0.887 162 D CB -0.311 40.423 40.800 -0.111 0.000 1.447 162 D HN 0.242 nan 8.370 nan 0.000 0.524 163 G N -0.840 107.912 108.800 -0.079 0.000 2.470 163 G HA2 -0.174 3.872 3.960 0.143 0.000 0.220 163 G HA3 -0.174 3.872 3.960 0.143 0.000 0.220 163 G C 0.870 175.718 174.900 -0.086 0.000 1.121 163 G CA 0.871 45.928 45.100 -0.071 0.000 0.766 163 G HN 0.422 nan 8.290 nan 0.000 0.553 164 E N 0.177 120.316 120.200 -0.101 0.000 2.447 164 E HA 0.379 4.815 4.350 0.143 0.000 0.195 164 E C 1.498 178.017 176.600 -0.134 0.000 1.028 164 E CA 0.198 56.536 56.400 -0.104 0.000 0.876 164 E CB 0.201 29.856 29.700 -0.075 0.000 0.885 164 E HN 0.369 nan 8.360 nan 0.000 0.500 165 A N 1.565 124.293 122.820 -0.154 0.000 2.498 165 A HA 0.355 4.760 4.320 0.143 0.000 0.239 165 A C 0.075 177.597 177.584 -0.103 0.000 1.068 165 A CA 0.073 52.020 52.037 -0.150 0.000 0.766 165 A CB 0.338 19.250 19.000 -0.147 0.000 1.003 165 A HN -0.051 nan 8.150 nan 0.000 0.497 166 R N 1.525 121.990 120.500 -0.058 0.000 2.604 166 R HA 0.384 4.810 4.340 0.143 0.000 0.281 166 R C -0.855 175.472 176.300 0.045 0.000 1.020 166 R CA -0.566 55.525 56.100 -0.015 0.000 0.899 166 R CB 1.765 32.059 30.300 -0.010 0.000 1.205 166 R HN 0.718 nan 8.270 nan 0.000 0.450 167 S N 2.033 117.760 115.700 0.046 0.000 2.562 167 S HA 0.001 4.557 4.470 0.143 0.000 0.281 167 S C 1.509 176.165 174.600 0.093 0.000 1.333 167 S CA -0.450 57.781 58.200 0.052 0.000 1.052 167 S CB 0.644 63.866 63.200 0.037 0.000 0.884 167 S HN 0.507 nan 8.310 nan 0.000 0.506 168 L N 3.270 124.535 121.223 0.071 0.000 2.141 168 L HA -0.095 4.331 4.340 0.143 0.000 0.209 168 L C 1.694 178.603 176.870 0.064 0.000 1.094 168 L CA 1.910 56.795 54.840 0.075 0.000 0.763 168 L CB -0.769 41.320 42.059 0.050 0.000 0.908 168 L HN 0.773 nan 8.230 nan 0.000 0.437 169 D N -1.583 118.849 120.400 0.053 0.000 2.269 169 D HA -0.152 4.573 4.640 0.143 0.000 0.208 169 D C 1.786 178.121 176.300 0.058 0.000 0.963 169 D CA 0.816 54.842 54.000 0.044 0.000 0.864 169 D CB -0.293 40.526 40.800 0.032 0.000 0.936 169 D HN 0.354 nan 8.370 nan 0.000 0.505 170 R N -0.569 119.984 120.500 0.088 0.000 2.090 170 R HA 0.194 4.620 4.340 0.143 0.000 0.219 170 R C 0.034 176.452 176.300 0.196 0.000 1.100 170 R CA 0.187 56.358 56.100 0.118 0.000 0.991 170 R CB -0.256 30.111 30.300 0.111 0.000 0.893 170 R HN 0.290 nan 8.270 nan 0.000 0.443 171 F N 1.914 121.881 119.950 0.029 0.000 2.730 171 F HA 0.269 4.867 4.527 0.119 0.000 0.335 171 F C -1.702 174.131 175.800 0.055 0.000 1.212 171 F CA -1.443 56.582 58.000 0.042 0.000 1.016 171 F CB 1.572 40.595 39.000 0.040 0.000 1.290 171 F HN -0.222 nan 8.300 nan 0.000 0.495 172 D N 5.380 125.610 120.400 -0.284 0.000 2.412 172 D HA 0.126 4.852 4.640 0.143 0.000 0.224 172 D C 0.824 176.932 176.300 -0.319 0.000 1.093 172 D CA 0.073 53.973 54.000 -0.167 0.000 0.850 172 D CB 1.924 42.672 40.800 -0.088 0.000 1.046 172 D HN 0.472 nan 8.370 nan 0.000 0.507 173 V N 5.254 125.129 119.914 -0.065 0.000 2.469 173 V HA -0.209 3.997 4.120 0.143 0.000 0.251 173 V C 2.031 178.260 176.094 0.224 0.000 1.064 173 V CA 1.665 64.025 62.300 0.100 0.000 1.066 173 V CB -0.302 31.817 31.823 0.494 0.000 0.667 173 V HN 0.632 nan 8.190 nan 0.000 0.461 174 L N -0.689 120.634 121.223 0.167 0.000 2.141 174 L HA -0.139 4.287 4.340 0.143 0.000 0.209 174 L C 2.572 179.551 176.870 0.183 0.000 1.094 174 L CA 1.752 56.715 54.840 0.204 0.000 0.763 174 L CB -0.607 41.433 42.059 -0.032 0.000 0.908 174 L HN 0.275 nan 8.230 nan 0.000 0.437 175 K N -0.592 119.831 120.400 0.037 0.000 2.166 175 K HA -0.026 4.380 4.320 0.143 0.000 0.201 175 K C 2.028 178.612 176.600 -0.026 0.000 1.052 175 K CA 0.423 56.716 56.287 0.010 0.000 0.969 175 K CB 0.144 32.621 32.500 -0.039 0.000 0.761 175 K HN 0.135 nan 8.250 nan 0.000 0.459 176 E N 0.778 120.887 120.200 -0.152 0.000 2.107 176 E HA -0.067 4.369 4.350 0.143 0.000 0.191 176 E C 0.456 177.041 176.600 -0.025 0.000 0.982 176 E CA 0.897 57.188 56.400 -0.182 0.000 0.809 176 E CB 0.257 29.606 29.700 -0.586 0.000 0.756 176 E HN 0.110 nan 8.360 nan 0.000 0.459 177 R N 0.866 121.393 120.500 0.045 0.000 2.651 177 R HA 0.198 4.624 4.340 0.143 0.000 0.282 177 R C -2.089 174.264 176.300 0.089 0.000 1.565 177 R CA -1.369 54.743 56.100 0.021 0.000 1.661 177 R CB 0.956 31.216 30.300 -0.066 0.000 1.189 177 R HN 0.029 nan 8.270 nan 0.000 0.621 178 P HA 0.039 nan 4.420 nan 0.000 0.245 178 P C -0.296 177.171 177.300 0.278 0.000 1.206 178 P CA 0.492 63.789 63.100 0.328 0.000 0.781 178 P CB 0.626 32.444 31.700 0.196 0.000 0.994 179 D N -0.529 119.911 120.400 0.067 0.000 2.440 179 D HA 0.130 4.856 4.640 0.143 0.000 0.258 179 D C 0.078 176.364 176.300 -0.024 0.000 1.092 179 D CA -0.462 53.562 54.000 0.039 0.000 1.016 179 D CB 0.914 41.713 40.800 -0.002 0.000 1.141 179 D HN -0.175 nan 8.370 nan 0.000 0.552 180 S N -0.412 115.286 115.700 -0.003 0.000 2.560 180 S HA 0.066 4.622 4.470 0.143 0.000 0.284 180 S C 1.148 175.699 174.600 -0.083 0.000 1.327 180 S CA -0.642 57.540 58.200 -0.031 0.000 1.055 180 S CB 0.450 63.630 63.200 -0.035 0.000 0.868 180 S HN 0.316 nan 8.310 nan 0.000 0.506 181 V N 3.941 123.793 119.914 -0.102 0.000 3.649 181 V HA 0.288 4.494 4.120 0.143 0.000 0.275 181 V C 1.150 177.192 176.094 -0.087 0.000 1.281 181 V CA 0.666 62.900 62.300 -0.111 0.000 1.143 181 V CB -0.815 30.925 31.823 -0.137 0.000 0.892 181 V HN 0.818 nan 8.190 nan 0.000 0.441 182 L N 0.645 121.820 121.223 -0.080 0.000 2.609 182 L HA 0.367 4.793 4.340 0.143 0.000 0.230 182 L C 1.232 178.059 176.870 -0.072 0.000 1.064 182 L CA 0.802 55.596 54.840 -0.078 0.000 0.873 182 L CB 0.475 42.481 42.059 -0.089 0.000 1.139 182 L HN 0.596 nan 8.230 nan 0.000 0.490 183 S N -1.794 113.864 115.700 -0.069 0.000 2.911 183 S HA 0.344 4.900 4.470 0.143 0.000 0.319 183 S C -0.174 174.396 174.600 -0.051 0.000 1.154 183 S CA -0.787 57.376 58.200 -0.063 0.000 0.857 183 S CB 1.441 64.597 63.200 -0.074 0.000 1.279 183 S HN 0.074 nan 8.310 nan 0.000 0.593 184 E N 0.397 120.571 120.200 -0.044 0.000 2.411 184 E HA 0.257 4.693 4.350 0.143 0.000 0.228 184 E C -0.449 176.133 176.600 -0.029 0.000 1.169 184 E CA -0.217 56.163 56.400 -0.034 0.000 1.421 184 E CB 0.300 29.983 29.700 -0.028 0.000 1.333 184 E HN 0.264 nan 8.360 nan 0.000 0.434 185 R N 0.461 120.941 120.500 -0.033 0.000 2.486 185 R HA 0.393 4.819 4.340 0.143 0.000 0.286 185 R C 0.023 176.319 176.300 -0.006 0.000 0.999 185 R CA -0.229 55.855 56.100 -0.028 0.000 0.993 185 R CB 1.771 32.044 30.300 -0.046 0.000 1.084 185 R HN -0.068 nan 8.270 nan 0.000 0.487 186 T N 2.348 116.903 114.554 0.002 0.000 2.893 186 T HA 0.489 4.925 4.350 0.143 0.000 0.291 186 T C -0.165 174.547 174.700 0.020 0.000 1.028 186 T CA -0.472 61.643 62.100 0.025 0.000 0.995 186 T CB 0.509 69.391 68.868 0.024 0.000 1.051 186 T HN 0.562 nan 8.240 nan 0.000 0.470 187 L N 0.000 121.245 121.223 0.037 0.000 2.949 187 L HA 0.000 4.426 4.340 0.143 0.000 0.249 187 L CA 0.000 54.845 54.840 0.009 0.000 0.813 187 L CB 0.000 42.062 42.059 0.005 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502