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 1tdq_1_B DATA FIRST_RESID 1 DATA SEQUENCE EQCEEGWTKF QGHCYRHFPD RETWVDAERR cREQQSHLSS IVTPEEQEFV DATA SEQUENCE NKNAQDYQWI GLNDRTIEGD FRWSDGHSLQ FEKWRPNQPD NFFATGEDcV DATA SEQUENCE VMIWHERGEW NDVPcNYQLP FTcKKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.576 176.600 -0.040 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 1 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 2 Q N -0.625 119.156 119.800 -0.033 0.000 2.299 2 Q HA 0.332 4.672 4.340 0.000 0.000 0.170 2 Q C -1.139 174.867 176.000 0.009 0.000 0.664 2 Q CA 1.034 56.829 55.803 -0.013 0.000 0.895 2 Q CB 2.187 30.917 28.738 -0.013 0.000 1.203 2 Q HN 0.154 nan 8.270 nan 0.000 0.382 3 C N 1.409 120.712 119.300 0.005 0.000 2.966 3 C HA 0.074 4.534 4.460 0.000 0.000 0.424 3 C C -1.221 173.793 174.990 0.040 0.000 0.926 3 C CA -0.798 58.244 59.018 0.040 0.000 1.158 3 C CB -0.516 27.289 27.740 0.108 0.000 1.637 3 C HN 0.607 nan 8.230 nan 0.000 0.608 4 E N 1.890 122.088 120.200 -0.002 0.000 2.397 4 E HA 0.199 4.550 4.350 0.000 0.000 0.254 4 E C 0.189 176.885 176.600 0.159 0.000 1.231 4 E CA -0.246 56.159 56.400 0.009 0.000 0.954 4 E CB 0.514 30.116 29.700 -0.164 0.000 1.024 4 E HN 0.687 nan 8.360 nan 0.000 0.481 5 E N 0.025 120.310 120.200 0.143 0.000 2.351 5 E HA 0.076 4.426 4.350 0.000 0.000 0.266 5 E C 0.415 177.159 176.600 0.239 0.000 1.031 5 E CA 0.660 57.150 56.400 0.149 0.000 0.911 5 E CB -0.116 29.639 29.700 0.091 0.000 0.986 5 E HN 0.690 nan 8.360 nan 0.000 0.446 6 G N 3.590 112.489 108.800 0.165 0.000 2.194 6 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 6 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 6 G C -0.511 174.372 174.900 -0.027 0.000 0.987 6 G CA 0.056 45.183 45.100 0.045 0.000 0.635 6 G HN 0.509 nan 8.290 nan 0.000 0.520 7 W N 0.388 121.694 121.300 0.011 0.000 2.497 7 W HA 0.748 5.408 4.660 0.000 0.000 0.359 7 W C 0.583 177.163 176.519 0.102 0.000 1.131 7 W CA 0.097 57.480 57.345 0.064 0.000 1.280 7 W CB 1.410 30.917 29.460 0.079 0.000 1.319 7 W HN 0.473 nan 8.180 nan 0.000 0.626 8 T N 0.254 115.045 114.554 0.396 0.000 2.933 8 T HA 0.426 4.776 4.350 0.000 0.000 0.305 8 T C -1.238 173.719 174.700 0.427 0.000 1.092 8 T CA -1.034 61.271 62.100 0.341 0.000 1.008 8 T CB 1.529 70.566 68.868 0.282 0.000 1.102 8 T HN 0.399 nan 8.240 nan 0.000 0.469 9 K N 2.789 123.368 120.400 0.299 0.000 2.156 9 K HA 0.624 4.944 4.320 0.000 0.000 0.271 9 K C -1.703 174.991 176.600 0.157 0.000 0.995 9 K CA -0.824 55.613 56.287 0.249 0.000 0.890 9 K CB 0.844 33.424 32.500 0.133 0.000 1.073 9 K HN 0.596 nan 8.250 nan 0.000 0.454 10 F N 3.522 123.436 119.950 -0.061 0.000 2.653 10 F HA 0.147 4.674 4.527 0.000 0.000 0.327 10 F C -0.679 175.065 175.800 -0.094 0.000 1.195 10 F CA -0.217 57.569 58.000 -0.358 0.000 0.993 10 F CB 1.275 39.531 39.000 -1.241 0.000 1.259 10 F HN 0.776 nan 8.300 nan 0.000 0.478 11 Q N 4.645 124.047 119.800 -0.663 0.000 2.439 11 Q HA -0.211 4.129 4.340 0.000 0.000 0.325 11 Q C 1.087 176.933 176.000 -0.257 0.000 1.372 11 Q CA 1.394 56.881 55.803 -0.528 0.000 0.909 11 Q CB -1.201 27.079 28.738 -0.764 0.000 1.167 11 Q HN 1.437 nan 8.270 nan 0.000 0.418 12 G N -1.514 107.157 108.800 -0.214 0.000 2.317 12 G HA2 -0.302 3.658 3.960 0.000 0.000 0.227 12 G HA3 -0.302 3.658 3.960 0.000 0.000 0.227 12 G C -0.121 174.589 174.900 -0.317 0.000 1.042 12 G CA 0.285 45.212 45.100 -0.289 0.000 0.623 12 G HN 0.593 nan 8.290 nan 0.000 0.509 13 H N -0.527 118.585 119.070 0.070 0.000 2.525 13 H HA 0.698 5.254 4.556 0.000 0.000 0.340 13 H C -0.056 175.335 175.328 0.105 0.000 1.168 13 H CA -0.300 55.762 56.048 0.023 0.000 1.247 13 H CB 1.610 31.328 29.762 -0.075 0.000 1.568 13 H HN 0.333 nan 8.280 nan 0.000 0.536 14 C N 2.031 121.415 119.300 0.141 0.000 2.391 14 C HA 0.488 4.948 4.460 0.000 0.000 0.339 14 C C -0.968 174.225 174.990 0.340 0.000 1.205 14 C CA -0.548 58.655 59.018 0.307 0.000 1.937 14 C CB -0.479 27.384 27.740 0.205 0.000 2.341 14 C HN 0.639 nan 8.230 nan 0.000 0.516 15 Y N 0.723 121.382 120.300 0.598 0.000 2.524 15 Y HA 0.677 5.227 4.550 0.000 0.000 0.347 15 Y C 0.092 176.029 175.900 0.060 0.000 1.005 15 Y CA -0.781 57.572 58.100 0.422 0.000 1.025 15 Y CB 1.369 40.085 38.460 0.427 0.000 1.275 15 Y HN 0.574 nan 8.280 nan 0.000 0.460 16 R N 1.911 122.318 120.500 -0.155 0.000 2.512 16 R HA 0.214 4.554 4.340 0.000 0.000 0.291 16 R C -1.797 174.299 176.300 -0.340 0.000 1.097 16 R CA -0.537 55.194 56.100 -0.615 0.000 0.940 16 R CB 0.900 30.194 30.300 -1.678 0.000 1.198 16 R HN 0.909 nan 8.270 nan 0.000 0.429 17 H N 5.382 124.224 119.070 -0.379 0.000 2.767 17 H HA 0.156 4.712 4.556 0.000 0.000 0.316 17 H C -1.145 173.859 175.328 -0.540 0.000 1.059 17 H CA 0.268 56.131 56.048 -0.309 0.000 1.461 17 H CB 0.464 30.075 29.762 -0.251 0.000 1.475 17 H HN 0.379 nan 8.280 nan 0.000 0.531 18 F N 7.404 126.700 119.950 -1.090 0.000 2.388 18 F HA 0.228 4.755 4.527 0.000 0.000 0.358 18 F C -1.415 173.726 175.800 -1.099 0.000 1.122 18 F CA -2.572 54.807 58.000 -1.034 0.000 1.056 18 F CB 1.635 39.861 39.000 -1.290 0.000 1.155 18 F HN 0.520 nan 8.300 nan 0.000 0.461 19 P HA -0.075 nan 4.420 nan 0.000 0.229 19 P C -0.192 177.035 177.300 -0.121 0.000 1.160 19 P CA 0.722 63.636 63.100 -0.310 0.000 0.777 19 P CB 0.251 31.860 31.700 -0.152 0.000 0.814 20 D N 1.404 121.759 120.400 -0.074 0.000 2.390 20 D HA 0.084 4.724 4.640 0.000 0.000 0.249 20 D C 0.529 176.933 176.300 0.172 0.000 1.144 20 D CA 0.200 54.236 54.000 0.059 0.000 0.880 20 D CB 0.907 41.769 40.800 0.104 0.000 1.182 20 D HN 0.092 nan 8.370 nan 0.000 0.451 21 R N 2.470 123.066 120.500 0.160 0.000 2.308 21 R HA 0.331 4.671 4.340 0.000 0.000 0.305 21 R C 0.265 176.707 176.300 0.236 0.000 1.053 21 R CA -0.375 55.849 56.100 0.207 0.000 0.957 21 R CB 1.293 31.668 30.300 0.126 0.000 1.022 21 R HN 0.348 nan 8.270 nan 0.000 0.461 22 E N 1.296 121.684 120.200 0.314 0.000 2.383 22 E HA 0.141 4.491 4.350 0.000 0.000 0.275 22 E C -0.477 176.338 176.600 0.358 0.000 0.918 22 E CA -0.680 55.861 56.400 0.234 0.000 0.764 22 E CB 2.078 31.833 29.700 0.091 0.000 1.252 22 E HN 0.660 nan 8.360 nan 0.000 0.449 23 T N -1.938 112.761 114.554 0.242 0.000 2.855 23 T HA -0.047 4.303 4.350 0.000 0.000 0.322 23 T C 1.004 175.681 174.700 -0.037 0.000 1.088 23 T CA -0.200 62.048 62.100 0.247 0.000 1.104 23 T CB 0.719 69.661 68.868 0.122 0.000 0.996 23 T HN 0.736 nan 8.240 nan 0.000 0.549 24 W N 2.022 122.956 121.300 -0.610 0.000 2.335 24 W HA -0.165 4.495 4.660 0.000 0.000 0.311 24 W C 2.367 178.528 176.519 -0.596 0.000 1.213 24 W CA 2.300 58.955 57.345 -1.150 0.000 1.274 24 W CB -0.685 27.952 29.460 -1.371 0.000 1.148 24 W HN 0.635 nan 8.180 nan 0.000 0.498 25 V N -1.444 118.453 119.914 -0.029 0.000 2.407 25 V HA -0.275 3.845 4.120 0.000 0.000 0.248 25 V C 1.760 177.684 176.094 -0.284 0.000 1.055 25 V CA 2.486 64.729 62.300 -0.094 0.000 1.049 25 V CB -1.162 30.690 31.823 0.049 0.000 0.662 25 V HN 0.041 nan 8.190 nan 0.000 0.455 26 D N 1.156 121.409 120.400 -0.244 0.000 2.183 26 D HA 0.032 4.672 4.640 0.000 0.000 0.203 26 D C 2.305 178.338 176.300 -0.446 0.000 0.969 26 D CA 1.747 55.600 54.000 -0.246 0.000 0.842 26 D CB -0.289 40.434 40.800 -0.129 0.000 0.957 26 D HN 0.584 nan 8.370 nan 0.000 0.484 27 A N 0.950 123.347 122.820 -0.705 0.000 1.858 27 A HA -0.202 4.118 4.320 0.000 0.000 0.216 27 A C 2.156 179.143 177.584 -0.996 0.000 1.190 27 A CA 1.880 53.116 52.037 -1.336 0.000 0.617 27 A CB -0.587 17.516 19.000 -1.495 0.000 0.827 27 A HN 0.170 nan 8.150 nan 0.000 0.443 28 E N -0.088 119.568 120.200 -0.907 0.000 2.110 28 E HA -0.186 4.164 4.350 0.000 0.000 0.193 28 E C 2.158 178.522 176.600 -0.394 0.000 0.988 28 E CA 1.355 57.343 56.400 -0.687 0.000 0.804 28 E CB -0.240 28.875 29.700 -0.976 0.000 0.745 28 E HN 0.446 nan 8.360 nan 0.000 0.458 29 R N 0.045 120.332 120.500 -0.355 0.000 2.148 29 R HA -0.064 4.276 4.340 0.000 0.000 0.227 29 R C 2.240 178.432 176.300 -0.180 0.000 1.103 29 R CA 1.318 57.294 56.100 -0.208 0.000 0.983 29 R CB -0.109 30.092 30.300 -0.164 0.000 0.874 29 R HN 0.097 nan 8.270 nan 0.000 0.451 30 R N -0.247 120.107 120.500 -0.244 0.000 2.062 30 R HA -0.053 4.287 4.340 0.000 0.000 0.229 30 R C 2.318 178.525 176.300 -0.155 0.000 1.128 30 R CA 1.763 57.752 56.100 -0.185 0.000 0.960 30 R CB -0.740 29.437 30.300 -0.205 0.000 0.855 30 R HN 0.166 nan 8.270 nan 0.000 0.432 31 c N 0.386 118.879 118.600 -0.179 0.000 2.401 31 c HA -0.062 4.508 4.570 0.000 0.000 0.276 31 c C 2.526 176.582 174.090 -0.057 0.000 1.233 31 c CA 1.099 57.385 56.329 -0.071 0.000 1.753 31 c CB -0.938 41.538 42.510 -0.057 0.000 2.029 31 c HN 0.515 nan 8.230 nan 0.000 0.478 32 R N 0.416 120.857 120.500 -0.100 0.000 2.189 32 R HA -0.064 4.276 4.340 0.000 0.000 0.218 32 R C 1.960 178.219 176.300 -0.068 0.000 1.074 32 R CA 0.824 56.861 56.100 -0.105 0.000 0.991 32 R CB -0.234 30.019 30.300 -0.078 0.000 0.883 32 R HN 0.647 nan 8.270 nan 0.000 0.457 33 E N 0.551 120.724 120.200 -0.045 0.000 2.265 33 E HA -0.161 4.189 4.350 0.000 0.000 0.196 33 E C 0.997 177.607 176.600 0.015 0.000 0.996 33 E CA 0.805 57.196 56.400 -0.015 0.000 0.832 33 E CB 0.200 29.897 29.700 -0.004 0.000 0.756 33 E HN 0.372 nan 8.360 nan 0.000 0.491 34 Q N 0.149 119.975 119.800 0.043 0.000 2.189 34 Q HA 0.073 4.413 4.340 0.000 0.000 0.221 34 Q C -0.585 175.408 176.000 -0.013 0.000 0.848 34 Q CA -0.092 55.764 55.803 0.088 0.000 1.007 34 Q CB 0.887 29.812 28.738 0.312 0.000 1.116 34 Q HN 0.088 nan 8.270 nan 0.000 0.481 35 Q N -0.167 119.593 119.800 -0.067 0.000 2.460 35 Q HA -0.142 4.198 4.340 0.000 0.000 0.311 35 Q C -0.820 175.066 176.000 -0.190 0.000 1.396 35 Q CA 0.686 56.408 55.803 -0.135 0.000 0.838 35 Q CB -1.631 27.032 28.738 -0.125 0.000 1.140 35 Q HN 0.201 nan 8.270 nan 0.000 0.415 36 S N -1.705 113.868 115.700 -0.212 0.000 2.720 36 S HA 0.803 5.273 4.470 0.000 0.000 0.287 36 S C -1.297 173.091 174.600 -0.354 0.000 1.168 36 S CA -0.835 57.254 58.200 -0.184 0.000 0.832 36 S CB 1.085 64.359 63.200 0.123 0.000 1.166 36 S HN 0.425 nan 8.310 nan 0.000 0.493 37 H N -0.024 119.051 119.070 0.009 0.000 2.895 37 H HA 0.476 5.032 4.556 0.000 0.000 0.373 37 H C -0.781 174.545 175.328 -0.003 0.000 1.174 37 H CA -0.909 55.120 56.048 -0.032 0.000 1.144 37 H CB 1.031 30.770 29.762 -0.038 0.000 1.793 37 H HN 0.369 nan 8.280 nan 0.000 0.551 38 L N 1.585 122.859 121.223 0.086 0.000 2.573 38 L HA -0.087 4.253 4.340 0.000 0.000 0.290 38 L C 0.717 177.682 176.870 0.160 0.000 1.247 38 L CA 0.443 55.336 54.840 0.089 0.000 0.876 38 L CB 0.360 42.383 42.059 -0.059 0.000 1.123 38 L HN 0.557 nan 8.230 nan 0.000 0.505 39 S N 1.872 117.686 115.700 0.190 0.000 2.537 39 S HA 0.110 4.580 4.470 0.000 0.000 0.286 39 S C 0.225 174.837 174.600 0.020 0.000 1.299 39 S CA -0.702 57.581 58.200 0.139 0.000 1.067 39 S CB 0.401 63.754 63.200 0.256 0.000 0.864 39 S HN 0.668 nan 8.310 nan 0.000 0.494 40 S N 5.291 120.860 115.700 -0.218 0.000 2.616 40 S HA 0.652 5.122 4.470 0.000 0.000 0.277 40 S C -0.458 173.731 174.600 -0.684 0.000 1.234 40 S CA -0.897 56.750 58.200 -0.922 0.000 1.028 40 S CB 0.705 63.325 63.200 -0.967 0.000 0.988 40 S HN 0.574 nan 8.310 nan 0.000 0.522 41 I N 3.030 123.028 120.570 -0.953 0.000 2.439 41 I HA 0.293 4.463 4.170 0.000 0.000 0.283 41 I C -0.030 176.172 176.117 0.142 0.000 1.023 41 I CA -0.568 60.697 61.300 -0.059 0.000 1.100 41 I CB 1.304 39.575 38.000 0.452 0.000 1.238 41 I HN 0.607 nan 8.210 nan 0.000 0.445 42 V N 4.134 124.080 119.914 0.053 0.000 3.612 42 V HA 0.080 4.200 4.120 0.000 0.000 0.268 42 V C 0.733 176.812 176.094 -0.026 0.000 1.365 42 V CA 0.835 63.174 62.300 0.066 0.000 1.044 42 V CB 0.965 32.726 31.823 -0.103 0.000 0.820 42 V HN 0.881 nan 8.190 nan 0.000 0.444 43 T N -3.603 110.800 114.554 -0.252 0.000 2.883 43 T HA 0.427 4.777 4.350 0.000 0.000 0.301 43 T C -2.329 171.839 174.700 -0.886 0.000 1.158 43 T CA -1.688 60.108 62.100 -0.508 0.000 1.007 43 T CB 2.163 70.923 68.868 -0.179 0.000 1.186 43 T HN -0.139 nan 8.240 nan 0.000 0.499 44 P HA -0.105 nan 4.420 nan 0.000 0.216 44 P C 1.021 178.217 177.300 -0.173 0.000 1.150 44 P CA 1.287 64.072 63.100 -0.524 0.000 0.843 44 P CB 0.160 31.745 31.700 -0.192 0.000 0.787 45 E N -0.206 119.948 120.200 -0.076 0.000 2.106 45 E HA -0.166 4.184 4.350 0.000 0.000 0.192 45 E C 2.159 178.840 176.600 0.135 0.000 0.984 45 E CA 0.931 57.391 56.400 0.099 0.000 0.806 45 E CB -0.563 29.257 29.700 0.200 0.000 0.750 45 E HN 0.406 nan 8.360 nan 0.000 0.458 46 E N 0.206 120.491 120.200 0.142 0.000 2.106 46 E HA -0.215 4.135 4.350 0.000 0.000 0.192 46 E C 2.010 178.645 176.600 0.059 0.000 0.984 46 E CA 0.625 57.105 56.400 0.133 0.000 0.806 46 E CB 0.159 29.977 29.700 0.198 0.000 0.750 46 E HN 0.136 nan 8.360 nan 0.000 0.458 47 Q N 0.612 120.444 119.800 0.052 0.000 2.030 47 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 47 Q C 1.997 178.038 176.000 0.069 0.000 0.986 47 Q CA 1.973 57.868 55.803 0.153 0.000 0.843 47 Q CB -0.160 28.700 28.738 0.203 0.000 0.904 47 Q HN 0.346 nan 8.270 nan 0.000 0.420 48 E N -0.603 119.606 120.200 0.014 0.000 2.072 48 E HA -0.162 4.188 4.350 0.000 0.000 0.191 48 E C 1.853 178.394 176.600 -0.098 0.000 0.985 48 E CA 1.032 57.422 56.400 -0.017 0.000 0.801 48 E CB -0.404 29.295 29.700 -0.000 0.000 0.750 48 E HN 0.283 nan 8.360 nan 0.000 0.452 49 F N 0.349 120.077 119.950 -0.371 0.000 2.113 49 F HA -0.138 4.389 4.527 0.000 0.000 0.297 49 F C 1.930 177.475 175.800 -0.426 0.000 1.103 49 F CA 1.401 59.050 58.000 -0.585 0.000 1.248 49 F CB -0.352 37.834 39.000 -1.357 0.000 0.999 49 F HN -0.064 nan 8.300 nan 0.000 0.475 50 V N 0.794 120.523 119.914 -0.309 0.000 2.427 50 V HA -0.294 3.826 4.120 0.000 0.000 0.248 50 V C 2.163 178.120 176.094 -0.229 0.000 1.051 50 V CA 2.086 64.228 62.300 -0.264 0.000 1.048 50 V CB -0.995 30.849 31.823 0.036 0.000 0.666 50 V HN 0.426 nan 8.190 nan 0.000 0.456 51 N N 0.543 119.167 118.700 -0.127 0.000 2.106 51 N HA -0.187 4.553 4.740 0.000 0.000 0.188 51 N C 1.894 177.305 175.510 -0.165 0.000 1.029 51 N CA 1.487 54.495 53.050 -0.071 0.000 0.848 51 N CB -0.245 38.256 38.487 0.023 0.000 1.007 51 N HN 0.256 nan 8.380 nan 0.000 0.423 52 K N 0.118 120.377 120.400 -0.235 0.000 2.217 52 K HA -0.059 4.261 4.320 0.000 0.000 0.202 52 K C 1.314 177.694 176.600 -0.367 0.000 1.051 52 K CA 0.809 56.952 56.287 -0.241 0.000 0.952 52 K CB -0.177 32.197 32.500 -0.209 0.000 0.736 52 K HN 0.227 nan 8.250 nan 0.000 0.453 53 N N -0.006 118.357 118.700 -0.562 0.000 2.376 53 N HA -0.030 4.710 4.740 0.000 0.000 0.177 53 N C 1.271 176.479 175.510 -0.503 0.000 1.024 53 N CA 1.047 53.741 53.050 -0.594 0.000 0.893 53 N CB 0.200 38.138 38.487 -0.914 0.000 0.980 53 N HN 0.186 nan 8.380 nan 0.000 0.439 54 A N -0.225 122.272 122.820 -0.538 0.000 1.920 54 A HA 0.153 4.473 4.320 0.000 0.000 0.209 54 A C 0.621 177.817 177.584 -0.647 0.000 1.229 54 A CA 0.277 51.848 52.037 -0.777 0.000 0.671 54 A CB -0.226 18.348 19.000 -0.711 0.000 0.886 54 A HN 0.344 nan 8.150 nan 0.000 0.461 55 Q N -0.005 119.489 119.800 -0.509 0.000 2.439 55 Q HA -0.199 4.141 4.340 0.000 0.000 0.325 55 Q C -1.093 174.141 176.000 -1.276 0.000 1.372 55 Q CA 0.974 56.341 55.803 -0.727 0.000 0.909 55 Q CB -1.178 27.175 28.738 -0.642 0.000 1.167 55 Q HN 0.676 nan 8.270 nan 0.000 0.418 56 D N -1.558 118.293 120.400 -0.915 0.000 2.683 56 D HA 0.177 4.817 4.640 0.000 0.000 0.246 56 D C -1.239 174.972 176.300 -0.148 0.000 1.238 56 D CA -0.612 52.971 54.000 -0.696 0.000 0.759 56 D CB 0.727 41.319 40.800 -0.347 0.000 1.349 56 D HN 0.066 nan 8.370 nan 0.000 0.426 57 Y N 1.474 121.842 120.300 0.113 0.000 2.632 57 Y HA 0.233 4.783 4.550 0.000 0.000 0.329 57 Y C 0.966 176.894 175.900 0.046 0.000 1.174 57 Y CA 0.613 58.795 58.100 0.137 0.000 1.469 57 Y CB 0.458 38.978 38.460 0.101 0.000 1.242 57 Y HN 0.146 nan 8.280 nan 0.000 0.540 58 Q N 1.865 121.783 119.800 0.196 0.000 2.435 58 Q HA 0.361 4.701 4.340 0.000 0.000 0.282 58 Q C -1.835 174.299 176.000 0.222 0.000 1.020 58 Q CA -1.121 54.789 55.803 0.179 0.000 0.820 58 Q CB 1.248 30.138 28.738 0.254 0.000 1.436 58 Q HN 0.679 nan 8.270 nan 0.000 0.395 59 W N 3.047 124.541 121.300 0.324 0.000 2.210 59 W HA 0.335 4.995 4.660 0.000 0.000 0.330 59 W C 0.502 177.178 176.519 0.263 0.000 1.334 59 W CA -0.520 57.008 57.345 0.304 0.000 1.227 59 W CB 0.467 30.079 29.460 0.254 0.000 1.178 59 W HN 0.582 nan 8.180 nan 0.000 0.560 60 I N -0.348 120.538 120.570 0.527 0.000 3.237 60 I HA 0.742 4.912 4.170 0.000 0.000 0.308 60 I C 1.138 177.547 176.117 0.487 0.000 1.093 60 I CA -1.152 60.382 61.300 0.390 0.000 1.001 60 I CB 1.349 39.487 38.000 0.230 0.000 1.245 60 I HN 0.536 nan 8.210 nan 0.000 0.485 61 G N 1.794 110.895 108.800 0.501 0.000 2.920 61 G HA2 0.158 4.118 3.960 0.000 0.000 0.208 61 G HA3 0.158 4.118 3.960 0.000 0.000 0.208 61 G C 0.524 175.796 174.900 0.619 0.000 1.159 61 G CA -0.103 45.341 45.100 0.573 0.000 0.784 61 G HN 0.420 nan 8.290 nan 0.000 0.535 62 L N 1.945 123.371 121.223 0.338 0.000 2.380 62 L HA 0.327 4.667 4.340 0.000 0.000 0.273 62 L C -0.494 176.405 176.870 0.049 0.000 1.138 62 L CA -0.260 54.481 54.840 -0.164 0.000 0.832 62 L CB 0.802 42.431 42.059 -0.716 0.000 1.124 62 L HN 0.407 nan 8.230 nan 0.000 0.454 63 N N 2.738 121.463 118.700 0.040 0.000 3.043 63 N HA 0.097 4.837 4.740 0.000 0.000 0.243 63 N C -1.619 173.654 175.510 -0.396 0.000 1.347 63 N CA -0.585 52.365 53.050 -0.167 0.000 0.896 63 N CB 1.830 39.916 38.487 -0.668 0.000 1.501 63 N HN 0.489 nan 8.380 nan 0.000 0.504 64 D N 0.389 120.360 120.400 -0.715 0.000 2.891 64 D HA 0.232 4.872 4.640 0.000 0.000 0.312 64 D C 0.305 176.316 176.300 -0.482 0.000 1.354 64 D CA -0.387 53.118 54.000 -0.824 0.000 0.838 64 D CB 0.173 40.107 40.800 -1.444 0.000 1.117 64 D HN 0.514 nan 8.370 nan 0.000 0.473 65 R N -0.313 119.948 120.500 -0.399 0.000 2.148 65 R HA -0.035 4.305 4.340 0.000 0.000 0.223 65 R C 2.192 178.364 176.300 -0.213 0.000 1.088 65 R CA 1.731 57.647 56.100 -0.307 0.000 0.985 65 R CB 0.003 30.102 30.300 -0.335 0.000 0.880 65 R HN 0.354 nan 8.270 nan 0.000 0.451 66 T N -1.735 112.703 114.554 -0.193 0.000 2.983 66 T HA 0.150 4.500 4.350 0.000 0.000 0.250 66 T C 0.812 175.434 174.700 -0.131 0.000 1.037 66 T CA 0.364 62.385 62.100 -0.133 0.000 1.142 66 T CB 0.458 69.269 68.868 -0.096 0.000 0.876 66 T HN -0.125 nan 8.240 nan 0.000 0.455 67 I N 2.576 123.048 120.570 -0.163 0.000 2.448 67 I HA 0.410 4.580 4.170 0.000 0.000 0.281 67 I C -0.422 175.573 176.117 -0.203 0.000 1.027 67 I CA -0.922 60.288 61.300 -0.149 0.000 1.111 67 I CB 1.311 39.243 38.000 -0.114 0.000 1.236 67 I HN 0.260 nan 8.210 nan 0.000 0.452 68 E N 4.497 124.589 120.200 -0.180 0.000 2.652 68 E HA 0.216 4.566 4.350 0.000 0.000 0.255 68 E C 1.252 177.739 176.600 -0.189 0.000 0.952 68 E CA 1.615 57.898 56.400 -0.196 0.000 0.947 68 E CB 0.303 29.925 29.700 -0.129 0.000 0.912 68 E HN 0.871 nan 8.360 nan 0.000 0.489 69 G N 4.106 112.756 108.800 -0.250 0.000 2.217 69 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 69 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 69 G C 0.007 174.829 174.900 -0.129 0.000 0.990 69 G CA 0.172 45.189 45.100 -0.138 0.000 0.627 69 G HN 0.672 nan 8.290 nan 0.000 0.522 70 D N 0.565 120.807 120.400 -0.262 0.000 2.479 70 D HA 0.532 5.172 4.640 0.000 0.000 0.247 70 D C -0.082 176.061 176.300 -0.261 0.000 1.119 70 D CA -0.798 53.108 54.000 -0.156 0.000 0.922 70 D CB -0.462 40.268 40.800 -0.117 0.000 1.014 70 D HN 0.065 nan 8.370 nan 0.000 0.510 71 F N 2.455 122.379 119.950 -0.044 0.000 2.456 71 F HA 0.375 4.902 4.527 0.000 0.000 0.358 71 F C 1.205 176.914 175.800 -0.152 0.000 1.095 71 F CA 0.075 58.028 58.000 -0.079 0.000 1.216 71 F CB 0.783 39.796 39.000 0.022 0.000 1.125 71 F HN 0.031 nan 8.300 nan 0.000 0.549 72 R N 1.880 122.331 120.500 -0.082 0.000 2.725 72 R HA 0.350 4.690 4.340 0.000 0.000 0.277 72 R C -1.752 174.472 176.300 -0.127 0.000 0.987 72 R CA -0.897 55.141 56.100 -0.105 0.000 0.901 72 R CB 1.533 31.814 30.300 -0.032 0.000 1.207 72 R HN 0.594 nan 8.270 nan 0.000 0.463 73 W N 1.288 122.665 121.300 0.128 0.000 2.272 73 W HA 0.087 4.747 4.660 0.000 0.000 0.318 73 W C 1.484 178.035 176.519 0.053 0.000 1.255 73 W CA -0.185 57.226 57.345 0.110 0.000 1.200 73 W CB 1.191 30.732 29.460 0.134 0.000 1.170 73 W HN 0.751 nan 8.180 nan 0.000 0.549 74 S N -0.038 115.858 115.700 0.327 0.000 2.442 74 S HA -0.266 4.204 4.470 0.000 0.000 0.236 74 S C 1.049 175.503 174.600 -0.243 0.000 1.007 74 S CA 1.612 59.870 58.200 0.097 0.000 0.965 74 S CB -0.313 62.959 63.200 0.121 0.000 0.773 74 S HN 0.654 nan 8.310 nan 0.000 0.504 75 D N 0.007 120.282 120.400 -0.208 0.000 2.325 75 D HA 0.311 4.951 4.640 0.000 0.000 0.225 75 D C 1.358 177.583 176.300 -0.126 0.000 1.096 75 D CA 0.421 54.184 54.000 -0.395 0.000 0.844 75 D CB -0.489 40.217 40.800 -0.156 0.000 0.925 75 D HN 0.522 nan 8.370 nan 0.000 0.513 76 G N -0.253 108.562 108.800 0.025 0.000 2.205 76 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 76 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 76 G C 0.145 175.178 174.900 0.221 0.000 0.980 76 G CA 0.172 45.332 45.100 0.100 0.000 0.632 76 G HN 0.623 nan 8.290 nan 0.000 0.533 77 H N 1.714 120.893 119.070 0.182 0.000 2.897 77 H HA 0.386 4.942 4.556 0.000 0.000 0.347 77 H C 1.437 176.982 175.328 0.362 0.000 1.068 77 H CA 0.232 56.398 56.048 0.196 0.000 1.426 77 H CB 0.596 30.383 29.762 0.043 0.000 1.410 77 H HN 0.504 nan 8.280 nan 0.000 0.597 78 S N 3.238 119.166 115.700 0.380 0.000 2.576 78 S HA 0.036 4.506 4.470 0.000 0.000 0.276 78 S C -0.076 174.790 174.600 0.443 0.000 1.339 78 S CA -0.986 57.409 58.200 0.324 0.000 1.039 78 S CB 1.013 64.335 63.200 0.202 0.000 0.902 78 S HN 0.436 nan 8.310 nan 0.000 0.516 79 L N 3.070 124.520 121.223 0.379 0.000 2.356 79 L HA 0.288 4.628 4.340 0.000 0.000 0.282 79 L C 1.108 178.182 176.870 0.340 0.000 1.132 79 L CA 0.436 55.525 54.840 0.415 0.000 0.923 79 L CB -0.200 41.980 42.059 0.201 0.000 1.278 79 L HN 0.956 nan 8.230 nan 0.000 0.436 80 Q N 3.520 123.549 119.800 0.382 0.000 2.214 80 Q HA 0.186 4.526 4.340 0.000 0.000 0.229 80 Q C -0.325 175.881 176.000 0.343 0.000 0.835 80 Q CA -0.219 55.755 55.803 0.285 0.000 0.953 80 Q CB 0.397 29.261 28.738 0.210 0.000 1.131 80 Q HN 0.458 nan 8.270 nan 0.000 0.501 81 F N 1.687 121.796 119.950 0.266 0.000 2.547 81 F HA 0.518 5.045 4.527 0.000 0.000 0.316 81 F C -1.403 174.547 175.800 0.249 0.000 1.121 81 F CA -0.552 57.573 58.000 0.209 0.000 0.911 81 F CB 1.890 41.005 39.000 0.193 0.000 1.179 81 F HN -0.097 nan 8.300 nan 0.000 0.443 82 E N 4.215 123.983 120.200 -0.719 0.000 2.293 82 E HA 0.328 4.678 4.350 0.000 0.000 0.270 82 E C -1.527 174.168 176.600 -1.509 0.000 0.879 82 E CA -1.242 54.616 56.400 -0.903 0.000 0.756 82 E CB 2.558 32.147 29.700 -0.186 0.000 1.208 82 E HN 0.430 nan 8.360 nan 0.000 0.428 83 K N 2.508 121.624 120.400 -2.139 0.000 2.920 83 K HA 0.217 4.537 4.320 0.000 0.000 0.175 83 K C -1.876 173.997 176.600 -1.212 0.000 1.099 83 K CA -0.314 55.090 56.287 -1.471 0.000 0.939 83 K CB 0.322 32.085 32.500 -1.228 0.000 1.148 83 K HN 0.397 nan 8.250 nan 0.000 0.613 84 W N 2.677 123.639 121.300 -0.564 0.000 2.251 84 W HA 0.376 5.036 4.660 0.000 0.000 0.329 84 W C 0.834 177.248 176.519 -0.174 0.000 1.234 84 W CA -0.781 56.416 57.345 -0.248 0.000 1.228 84 W CB 0.653 30.018 29.460 -0.158 0.000 1.135 84 W HN 0.084 nan 8.180 nan 0.000 0.576 85 R N 2.275 122.899 120.500 0.206 0.000 2.784 85 R HA 0.084 4.424 4.340 0.000 0.000 0.266 85 R C -2.096 174.260 176.300 0.094 0.000 1.044 85 R CA -1.369 54.797 56.100 0.110 0.000 1.151 85 R CB -0.505 29.870 30.300 0.126 0.000 1.037 85 R HN 0.052 nan 8.270 nan 0.000 0.478 86 P HA -0.036 nan 4.420 nan 0.000 0.262 86 P C -0.447 176.856 177.300 0.005 0.000 1.182 86 P CA 0.552 63.659 63.100 0.012 0.000 0.761 86 P CB 0.209 31.909 31.700 0.000 0.000 0.795 87 N N -1.139 117.547 118.700 -0.023 0.000 2.828 87 N HA -0.189 4.551 4.740 0.000 0.000 0.248 87 N C -0.357 175.110 175.510 -0.072 0.000 1.044 87 N CA 1.023 54.045 53.050 -0.046 0.000 0.851 87 N CB -0.942 37.530 38.487 -0.026 0.000 1.136 87 N HN 0.475 nan 8.380 nan 0.000 0.572 88 Q N -0.244 119.507 119.800 -0.082 0.000 2.306 88 Q HA 0.525 4.865 4.340 0.000 0.000 0.265 88 Q C -2.377 173.244 176.000 -0.632 0.000 1.022 88 Q CA -1.691 54.020 55.803 -0.154 0.000 0.853 88 Q CB 1.264 30.080 28.738 0.130 0.000 1.327 88 Q HN 0.067 nan 8.270 nan 0.000 0.449 89 P HA 0.161 nan 4.420 nan 0.000 0.276 89 P C -0.311 176.848 177.300 -0.235 0.000 1.244 89 P CA -0.120 62.635 63.100 -0.576 0.000 0.801 89 P CB 0.906 32.153 31.700 -0.754 0.000 1.006 90 D N -0.826 119.536 120.400 -0.063 0.000 2.525 90 D HA -0.025 4.615 4.640 0.000 0.000 0.231 90 D C 0.364 176.684 176.300 0.032 0.000 1.216 90 D CA -0.321 53.673 54.000 -0.011 0.000 0.813 90 D CB -1.179 39.636 40.800 0.025 0.000 1.108 90 D HN 0.261 nan 8.370 nan 0.000 0.524 91 N N -0.190 118.551 118.700 0.067 0.000 2.727 91 N HA -0.271 4.469 4.740 0.000 0.000 0.249 91 N C 0.193 175.725 175.510 0.037 0.000 1.048 91 N CA 0.435 53.523 53.050 0.063 0.000 0.714 91 N CB -1.811 36.686 38.487 0.016 0.000 0.959 91 N HN 0.264 nan 8.380 nan 0.000 0.544 92 F N 0.328 120.212 119.950 -0.111 0.000 2.027 92 F HA -0.032 4.495 4.527 0.000 0.000 0.297 92 F C 0.738 176.379 175.800 -0.266 0.000 1.129 92 F CA 1.719 59.559 58.000 -0.267 0.000 1.195 92 F CB -0.131 38.580 39.000 -0.482 0.000 0.960 92 F HN 0.126 nan 8.300 nan 0.000 0.485 93 F N 0.000 120.027 119.950 0.128 0.000 2.424 93 F HA 0.410 4.937 4.527 0.000 0.000 0.356 93 F C 1.192 176.974 175.800 -0.030 0.000 1.110 93 F CA -0.444 57.567 58.000 0.020 0.000 1.161 93 F CB 0.437 39.507 39.000 0.116 0.000 1.115 93 F HN 0.054 nan 8.300 nan 0.000 0.507 94 A N 2.046 124.931 122.820 0.109 0.000 2.019 94 A HA -0.081 4.239 4.320 0.000 0.000 0.219 94 A C 1.258 178.862 177.584 0.034 0.000 1.164 94 A CA 1.071 53.127 52.037 0.031 0.000 0.644 94 A CB -0.761 18.235 19.000 -0.007 0.000 0.805 94 A HN 0.614 nan 8.150 nan 0.000 0.449 95 T N 0.574 115.162 114.554 0.056 0.000 2.863 95 T HA 0.453 4.803 4.350 0.000 0.000 0.299 95 T C 1.088 175.794 174.700 0.009 0.000 0.973 95 T CA 0.706 62.816 62.100 0.015 0.000 0.994 95 T CB 0.223 69.089 68.868 -0.003 0.000 0.961 95 T HN 1.255 nan 8.240 nan 0.000 0.552 96 G N 3.715 112.505 108.800 -0.017 0.000 2.148 96 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 96 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 96 G C 0.118 174.993 174.900 -0.042 0.000 0.981 96 G CA 0.136 45.205 45.100 -0.051 0.000 0.670 96 G HN 0.725 nan 8.290 nan 0.000 0.528 97 E N 0.837 121.053 120.200 0.027 0.000 1.858 97 E HA 0.326 4.676 4.350 0.000 0.000 0.278 97 E C 0.150 176.779 176.600 0.048 0.000 1.172 97 E CA 0.135 56.581 56.400 0.077 0.000 1.127 97 E CB -0.067 29.738 29.700 0.174 0.000 1.084 97 E HN 0.308 nan 8.360 nan 0.000 0.455 98 D N 2.299 122.682 120.400 -0.030 0.000 2.538 98 D HA 0.133 4.773 4.640 0.000 0.000 0.241 98 D C -0.786 175.416 176.300 -0.164 0.000 1.297 98 D CA -0.134 53.797 54.000 -0.116 0.000 0.804 98 D CB 0.191 40.835 40.800 -0.259 0.000 1.122 98 D HN 0.229 nan 8.370 nan 0.000 0.519 99 c N 0.543 119.096 118.600 -0.078 0.000 2.802 99 c HA 0.695 5.265 4.570 0.000 0.000 0.307 99 c C 0.011 174.271 174.090 0.283 0.000 1.222 99 c CA -0.707 55.499 56.329 -0.205 0.000 1.580 99 c CB 2.488 44.593 42.510 -0.674 0.000 2.119 99 c HN -0.090 nan 8.230 nan 0.000 0.479 100 V N 2.405 122.531 119.914 0.353 0.000 2.448 100 V HA 0.629 4.749 4.120 0.000 0.000 0.295 100 V C -0.183 176.183 176.094 0.453 0.000 1.025 100 V CA -0.382 62.115 62.300 0.330 0.000 0.859 100 V CB 1.618 33.446 31.823 0.008 0.000 0.988 100 V HN 0.700 nan 8.190 nan 0.000 0.431 101 V N 6.291 126.406 119.914 0.336 0.000 2.667 101 V HA 0.569 4.689 4.120 0.000 0.000 0.308 101 V C -0.138 176.088 176.094 0.219 0.000 1.048 101 V CA -0.687 61.762 62.300 0.249 0.000 0.928 101 V CB 1.962 33.855 31.823 0.118 0.000 1.004 101 V HN 0.889 nan 8.190 nan 0.000 0.444 102 M N 6.482 126.214 119.600 0.219 0.000 2.063 102 M HA 0.429 4.909 4.480 0.000 0.000 0.348 102 M C -0.788 175.623 176.300 0.186 0.000 1.180 102 M CA -0.635 54.812 55.300 0.245 0.000 1.059 102 M CB 0.989 33.727 32.600 0.231 0.000 1.544 102 M HN 0.447 nan 8.290 nan 0.000 0.447 103 I N 5.711 126.352 120.570 0.119 0.000 2.311 103 I HA -0.093 4.077 4.170 0.000 0.000 0.297 103 I C 1.169 177.099 176.117 -0.312 0.000 1.131 103 I CA 0.075 61.306 61.300 -0.114 0.000 1.289 103 I CB -0.493 37.428 38.000 -0.132 0.000 1.446 103 I HN 0.894 nan 8.210 nan 0.000 0.524 104 W N 7.987 129.005 121.300 -0.471 0.000 2.374 104 W HA -0.186 4.474 4.660 0.000 0.000 0.288 104 W C 1.527 177.895 176.519 -0.253 0.000 1.218 104 W CA 1.553 58.710 57.345 -0.313 0.000 1.245 104 W CB -1.132 28.149 29.460 -0.297 0.000 1.126 104 W HN 0.718 nan 8.180 nan 0.000 0.545 105 H N -0.159 118.092 119.070 -1.365 0.000 2.548 105 H HA 0.162 4.718 4.556 0.000 0.000 0.268 105 H C -0.091 174.907 175.328 -0.550 0.000 0.975 105 H CA 0.534 55.837 56.048 -1.240 0.000 1.195 105 H CB -0.361 28.545 29.762 -1.427 0.000 1.397 105 H HN 0.053 nan 8.280 nan 0.000 0.572 106 E N 1.922 121.755 120.200 -0.612 0.000 2.427 106 E HA 0.164 4.514 4.350 0.000 0.000 0.259 106 E C 0.147 176.634 176.600 -0.190 0.000 1.267 106 E CA -0.357 55.863 56.400 -0.301 0.000 1.425 106 E CB 0.156 29.687 29.700 -0.282 0.000 1.482 106 E HN 0.392 nan 8.360 nan 0.000 0.460 107 R N -0.238 120.174 120.500 -0.146 0.000 3.932 107 R HA -0.271 4.069 4.340 0.000 0.000 0.318 107 R C 0.903 177.180 176.300 -0.038 0.000 1.219 107 R CA 0.668 56.723 56.100 -0.075 0.000 0.889 107 R CB -1.805 28.459 30.300 -0.060 0.000 1.309 107 R HN 0.635 nan 8.270 nan 0.000 0.537 108 G N 0.237 109.010 108.800 -0.047 0.000 2.160 108 G HA2 -0.336 3.624 3.960 0.000 0.000 0.251 108 G HA3 -0.336 3.624 3.960 0.000 0.000 0.251 108 G C -0.013 174.958 174.900 0.118 0.000 1.008 108 G CA 0.565 45.700 45.100 0.058 0.000 0.724 108 G HN 0.547 nan 8.290 nan 0.000 0.514 109 E N -0.923 119.275 120.200 -0.003 0.000 2.408 109 E HA 0.315 4.665 4.350 0.000 0.000 0.259 109 E C 0.153 176.865 176.600 0.186 0.000 1.110 109 E CA -0.170 56.195 56.400 -0.058 0.000 0.929 109 E CB 0.524 30.169 29.700 -0.092 0.000 0.971 109 E HN 0.325 nan 8.360 nan 0.000 0.438 110 W N 1.513 122.753 121.300 -0.100 0.000 2.496 110 W HA 0.358 5.018 4.660 0.000 0.000 0.327 110 W C 0.069 176.646 176.519 0.097 0.000 1.086 110 W CA -0.742 56.526 57.345 -0.130 0.000 1.222 110 W CB 0.466 29.561 29.460 -0.607 0.000 1.304 110 W HN 0.356 nan 8.180 nan 0.000 0.547 111 N N 2.194 121.123 118.700 0.382 0.000 2.295 111 N HA 0.140 4.880 4.740 0.000 0.000 0.293 111 N C -1.301 174.441 175.510 0.387 0.000 1.040 111 N CA -0.511 52.773 53.050 0.390 0.000 0.840 111 N CB 1.313 39.959 38.487 0.266 0.000 1.468 111 N HN 0.361 nan 8.380 nan 0.000 0.478 112 D N 1.414 122.055 120.400 0.403 0.000 2.350 112 D HA 0.367 5.007 4.640 0.000 0.000 0.249 112 D C 0.222 176.692 176.300 0.283 0.000 1.119 112 D CA -0.216 53.989 54.000 0.343 0.000 0.886 112 D CB 0.990 41.993 40.800 0.339 0.000 1.195 112 D HN 0.261 nan 8.370 nan 0.000 0.437 113 V N -2.803 117.281 119.914 0.283 0.000 3.188 113 V HA 0.584 4.704 4.120 0.000 0.000 0.305 113 V C -3.040 173.090 176.094 0.060 0.000 1.232 113 V CA -2.697 59.728 62.300 0.208 0.000 1.043 113 V CB 1.525 33.520 31.823 0.285 0.000 1.068 113 V HN 0.269 nan 8.190 nan 0.000 0.439 114 P HA 0.109 nan 4.420 nan 0.000 0.260 114 P C 0.751 177.964 177.300 -0.145 0.000 1.172 114 P CA 0.335 63.232 63.100 -0.339 0.000 0.760 114 P CB 0.258 31.509 31.700 -0.748 0.000 0.773 115 c N 2.392 120.952 118.600 -0.066 0.000 2.437 115 c HA -0.103 4.467 4.570 0.000 0.000 0.283 115 c C 2.043 176.197 174.090 0.106 0.000 1.424 115 c CA 1.113 57.412 56.329 -0.050 0.000 1.782 115 c CB -2.108 40.289 42.510 -0.189 0.000 1.833 115 c HN 0.730 nan 8.230 nan 0.000 0.532 116 N N -1.376 117.377 118.700 0.088 0.000 2.515 116 N HA -0.088 4.652 4.740 0.000 0.000 0.185 116 N C 0.187 175.913 175.510 0.361 0.000 1.109 116 N CA 0.265 53.416 53.050 0.169 0.000 0.903 116 N CB -0.231 38.314 38.487 0.096 0.000 0.969 116 N HN 0.337 nan 8.380 nan 0.000 0.450 117 Y N 1.592 122.093 120.300 0.335 0.000 2.457 117 Y HA 0.157 4.707 4.550 0.000 0.000 0.341 117 Y C 0.339 176.466 175.900 0.379 0.000 1.240 117 Y CA -1.043 57.230 58.100 0.287 0.000 1.437 117 Y CB 0.373 38.966 38.460 0.222 0.000 1.328 117 Y HN 0.175 nan 8.280 nan 0.000 0.588 118 Q N 2.626 122.634 119.800 0.347 0.000 2.348 118 Q HA 0.692 5.032 4.340 0.000 0.000 0.265 118 Q C -1.270 174.808 176.000 0.131 0.000 0.998 118 Q CA -0.286 55.686 55.803 0.281 0.000 0.831 118 Q CB 1.743 30.593 28.738 0.186 0.000 1.251 118 Q HN 0.503 nan 8.270 nan 0.000 0.456 119 L N 2.951 124.259 121.223 0.143 0.000 2.469 119 L HA 0.628 4.968 4.340 0.000 0.000 0.256 119 L C -2.507 174.466 176.870 0.172 0.000 1.006 119 L CA -2.468 52.334 54.840 -0.063 0.000 0.832 119 L CB 2.635 44.303 42.059 -0.650 0.000 1.421 119 L HN 0.419 nan 8.230 nan 0.000 0.410 120 P HA 0.392 nan 4.420 nan 0.000 0.277 120 P C -1.446 176.109 177.300 0.426 0.000 1.276 120 P CA -0.119 63.115 63.100 0.223 0.000 0.788 120 P CB 0.489 32.286 31.700 0.162 0.000 1.114 121 F N -4.801 115.232 119.950 0.139 0.000 2.741 121 F HA 0.642 5.169 4.527 0.000 0.000 0.311 121 F C -1.422 174.534 175.800 0.259 0.000 1.149 121 F CA -0.839 57.306 58.000 0.243 0.000 0.930 121 F CB 0.678 39.820 39.000 0.236 0.000 1.312 121 F HN -0.007 nan 8.300 nan 0.000 0.450 122 T N 1.355 116.177 114.554 0.447 0.000 2.824 122 T HA 0.555 4.905 4.350 0.000 0.000 0.282 122 T C -0.991 173.928 174.700 0.365 0.000 0.993 122 T CA -0.414 61.896 62.100 0.350 0.000 0.967 122 T CB 1.311 70.376 68.868 0.328 0.000 0.960 122 T HN 0.829 nan 8.240 nan 0.000 0.441 123 c N 2.875 121.668 118.600 0.322 0.000 2.365 123 c HA 0.807 5.377 4.570 0.000 0.000 0.349 123 c C 0.151 174.405 174.090 0.273 0.000 1.191 123 c CA -0.771 55.730 56.329 0.288 0.000 2.114 123 c CB 0.684 43.389 42.510 0.325 0.000 2.367 123 c HN 0.874 nan 8.230 nan 0.000 0.530 124 K N 2.391 122.912 120.400 0.201 0.000 2.553 124 K HA 0.496 4.816 4.320 0.000 0.000 0.250 124 K C -1.213 175.376 176.600 -0.019 0.000 0.953 124 K CA -0.312 55.965 56.287 -0.016 0.000 0.800 124 K CB 1.203 33.556 32.500 -0.246 0.000 1.243 124 K HN 0.960 nan 8.250 nan 0.000 0.435 125 K N 1.069 121.453 120.400 -0.027 0.000 2.409 125 K HA 0.640 4.960 4.320 0.000 0.000 0.252 125 K C -0.011 176.594 176.600 0.009 0.000 1.036 125 K CA -1.194 55.047 56.287 -0.076 0.000 0.871 125 K CB 1.418 33.830 32.500 -0.147 0.000 1.374 125 K HN 0.476 nan 8.250 nan 0.000 0.459 126 G N 0.000 108.840 108.800 0.067 0.000 5.446 126 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 126 G CA 0.000 45.176 45.100 0.127 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925