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 1ndl_1_C DATA FIRST_RESID 2 DATA SEQUENCE AANKERTFIM VKPDGVQRGL VGKIIERFEQ KGFKLVALKF TWASKELLEK DATA SEQUENCE HYADLSARPF FPGLVNYMNS GPVVPMVWEG LNVVKTGRQM LGATNPADSL DATA SEQUENCE PGTIRGDFCI QVGRNIIHGS DAVESAEKEI ALWFNEKELV TWTPAAKDWI DATA SEQUENCE YE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.552 177.584 -0.054 0.000 1.274 2 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 3 A N 1.224 124.005 122.820 -0.065 0.000 1.897 3 A HA -0.084 4.236 4.320 0.000 0.000 0.215 3 A C 1.442 178.978 177.584 -0.079 0.000 1.181 3 A CA 1.836 53.841 52.037 -0.053 0.000 0.620 3 A CB -0.821 18.151 19.000 -0.047 0.000 0.821 3 A HN 0.646 nan 8.150 nan 0.000 0.443 4 N N -0.619 117.974 118.700 -0.179 0.000 2.571 4 N HA -0.027 4.713 4.740 0.000 0.000 0.189 4 N C 0.765 176.162 175.510 -0.188 0.000 1.154 4 N CA 0.563 53.413 53.050 -0.334 0.000 0.907 4 N CB 0.024 38.060 38.487 -0.751 0.000 0.977 4 N HN 0.460 nan 8.380 nan 0.000 0.449 5 K N 0.642 120.981 120.400 -0.102 0.000 2.373 5 K HA 0.082 4.402 4.320 0.000 0.000 0.202 5 K C -0.108 176.486 176.600 -0.010 0.000 1.025 5 K CA -0.133 56.124 56.287 -0.050 0.000 1.115 5 K CB 0.548 33.017 32.500 -0.051 0.000 0.858 5 K HN 0.224 nan 8.250 nan 0.000 0.525 6 E N 1.894 122.094 120.200 0.000 0.000 2.415 6 E HA 0.012 4.362 4.350 0.000 0.000 0.262 6 E C -0.594 176.024 176.600 0.029 0.000 1.038 6 E CA 0.254 56.664 56.400 0.018 0.000 0.921 6 E CB 0.630 30.344 29.700 0.023 0.000 0.950 6 E HN 0.068 nan 8.360 nan 0.000 0.438 7 R N 1.674 122.195 120.500 0.034 0.000 2.750 7 R HA 0.425 4.765 4.340 0.000 0.000 0.281 7 R C -0.900 175.439 176.300 0.066 0.000 0.972 7 R CA -0.702 55.427 56.100 0.049 0.000 0.912 7 R CB 2.371 32.704 30.300 0.055 0.000 1.187 7 R HN 0.485 nan 8.270 nan 0.000 0.464 8 T N 1.053 115.655 114.554 0.081 0.000 2.896 8 T HA 0.502 4.852 4.350 0.000 0.000 0.297 8 T C -1.784 173.034 174.700 0.197 0.000 1.108 8 T CA -0.549 61.620 62.100 0.114 0.000 1.004 8 T CB 0.993 69.883 68.868 0.036 0.000 1.159 8 T HN 0.364 nan 8.240 nan 0.000 0.499 9 F N 4.005 124.004 119.950 0.080 0.000 2.411 9 F HA 0.781 5.308 4.527 0.000 0.000 0.352 9 F C -1.175 174.674 175.800 0.081 0.000 1.123 9 F CA -0.890 57.176 58.000 0.109 0.000 1.044 9 F CB 0.557 39.654 39.000 0.161 0.000 1.135 9 F HN 0.424 nan 8.300 nan 0.000 0.461 10 I N 7.070 127.308 120.570 -0.553 0.000 2.509 10 I HA 0.500 4.670 4.170 0.000 0.000 0.293 10 I C -0.790 174.872 176.117 -0.757 0.000 1.020 10 I CA -0.500 60.517 61.300 -0.471 0.000 1.088 10 I CB 2.031 39.818 38.000 -0.354 0.000 1.267 10 I HN 0.723 nan 8.210 nan 0.000 0.430 11 M N 6.333 125.639 119.600 -0.490 0.000 2.324 11 M HA 0.536 5.016 4.480 0.000 0.000 0.288 11 M C -1.821 174.376 176.300 -0.172 0.000 1.097 11 M CA -0.699 54.333 55.300 -0.446 0.000 0.928 11 M CB 1.775 34.022 32.600 -0.588 0.000 1.648 11 M HN 0.227 nan 8.290 nan 0.000 0.460 12 V N 5.543 125.378 119.914 -0.132 0.000 2.455 12 V HA 0.282 4.402 4.120 0.000 0.000 0.273 12 V C 0.199 176.261 176.094 -0.053 0.000 1.045 12 V CA -0.369 61.903 62.300 -0.046 0.000 0.976 12 V CB 0.750 32.564 31.823 -0.016 0.000 0.993 12 V HN 0.838 nan 8.190 nan 0.000 0.475 13 K N 5.927 126.323 120.400 -0.007 0.000 2.120 13 K HA 0.263 4.583 4.320 0.000 0.000 0.245 13 K C -1.578 174.993 176.600 -0.048 0.000 1.024 13 K CA -1.413 54.867 56.287 -0.011 0.000 0.906 13 K CB 0.205 32.766 32.500 0.102 0.000 1.051 13 K HN 0.264 nan 8.250 nan 0.000 0.491 14 P HA -0.238 nan 4.420 nan 0.000 0.216 14 P C 0.547 177.826 177.300 -0.036 0.000 1.150 14 P CA 1.488 64.474 63.100 -0.190 0.000 0.843 14 P CB 0.003 31.445 31.700 -0.430 0.000 0.787 15 D N -1.045 119.411 120.400 0.094 0.000 2.219 15 D HA -0.078 4.562 4.640 0.000 0.000 0.205 15 D C 2.132 178.465 176.300 0.054 0.000 0.970 15 D CA 1.439 55.508 54.000 0.115 0.000 0.851 15 D CB -1.322 39.587 40.800 0.182 0.000 0.943 15 D HN 0.171 nan 8.370 nan 0.000 0.488 16 G N 1.089 109.913 108.800 0.039 0.000 2.394 16 G HA2 -0.139 3.821 3.960 0.000 0.000 0.215 16 G HA3 -0.139 3.821 3.960 0.000 0.000 0.215 16 G C 1.897 176.788 174.900 -0.014 0.000 1.165 16 G CA 0.815 45.919 45.100 0.007 0.000 0.784 16 G HN 0.271 nan 8.290 nan 0.000 0.535 17 V N 0.427 120.341 119.914 0.000 0.000 2.270 17 V HA -0.175 3.945 4.120 0.000 0.000 0.245 17 V C 2.966 179.061 176.094 0.002 0.000 1.043 17 V CA 1.767 64.076 62.300 0.016 0.000 1.014 17 V CB -0.397 31.476 31.823 0.083 0.000 0.645 17 V HN 0.282 nan 8.190 nan 0.000 0.447 18 Q N 0.061 119.863 119.800 0.003 0.000 2.170 18 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 18 Q C 2.160 178.162 176.000 0.003 0.000 0.976 18 Q CA 1.356 57.164 55.803 0.009 0.000 0.858 18 Q CB -0.217 28.531 28.738 0.017 0.000 0.907 18 Q HN 0.605 nan 8.270 nan 0.000 0.433 19 R N -0.600 119.896 120.500 -0.005 0.000 2.356 19 R HA 0.170 4.511 4.340 0.000 0.000 0.234 19 R C 0.709 176.978 176.300 -0.051 0.000 0.929 19 R CA 0.430 56.521 56.100 -0.016 0.000 1.084 19 R CB 0.310 30.609 30.300 -0.001 0.000 1.105 19 R HN 0.233 nan 8.270 nan 0.000 0.515 20 G N 1.650 110.415 108.800 -0.058 0.000 2.314 20 G HA2 -0.251 3.709 3.960 0.000 0.000 0.292 20 G HA3 -0.251 3.709 3.960 0.000 0.000 0.292 20 G C 0.330 175.153 174.900 -0.128 0.000 1.059 20 G CA -0.006 45.045 45.100 -0.080 0.000 0.982 20 G HN 0.343 nan 8.290 nan 0.000 0.505 21 L N -0.545 120.588 121.223 -0.149 0.000 2.640 21 L HA 0.141 4.481 4.340 0.000 0.000 0.230 21 L C 2.563 179.344 176.870 -0.148 0.000 1.123 21 L CA -0.169 54.530 54.840 -0.235 0.000 0.900 21 L CB 0.205 42.073 42.059 -0.319 0.000 1.146 21 L HN 0.230 nan 8.230 nan 0.000 0.484 22 V N 0.915 120.772 119.914 -0.096 0.000 2.231 22 V HA -0.295 3.825 4.120 0.000 0.000 0.248 22 V C 2.622 178.696 176.094 -0.034 0.000 1.054 22 V CA 2.479 64.745 62.300 -0.057 0.000 1.015 22 V CB -1.217 30.559 31.823 -0.078 0.000 0.638 22 V HN 0.596 nan 8.190 nan 0.000 0.444 23 G N -0.757 108.015 108.800 -0.047 0.000 2.422 23 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 23 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 23 G C 1.657 176.554 174.900 -0.005 0.000 1.146 23 G CA 0.910 46.002 45.100 -0.014 0.000 0.769 23 G HN 0.492 nan 8.290 nan 0.000 0.547 24 K N -0.215 120.147 120.400 -0.063 0.000 2.063 24 K HA -0.009 4.311 4.320 0.000 0.000 0.208 24 K C 2.425 179.024 176.600 -0.000 0.000 1.048 24 K CA 0.998 57.243 56.287 -0.070 0.000 0.928 24 K CB -0.229 32.124 32.500 -0.246 0.000 0.713 24 K HN 0.338 nan 8.250 nan 0.000 0.442 25 I N 0.963 121.535 120.570 0.003 0.000 2.133 25 I HA -0.296 3.874 4.170 0.000 0.000 0.238 25 I C 2.247 178.493 176.117 0.215 0.000 1.074 25 I CA 1.278 62.647 61.300 0.115 0.000 1.342 25 I CB -0.260 37.799 38.000 0.099 0.000 1.053 25 I HN 0.105 nan 8.210 nan 0.000 0.404 26 I N 0.487 121.180 120.570 0.204 0.000 2.151 26 I HA -0.370 3.800 4.170 0.000 0.000 0.243 26 I C 2.603 178.873 176.117 0.255 0.000 1.080 26 I CA 1.721 63.213 61.300 0.320 0.000 1.339 26 I CB -0.563 37.610 38.000 0.288 0.000 1.039 26 I HN 0.350 nan 8.210 nan 0.000 0.409 27 E N 0.963 121.253 120.200 0.150 0.000 2.097 27 E HA -0.301 4.049 4.350 0.000 0.000 0.196 27 E C 2.292 178.916 176.600 0.041 0.000 1.000 27 E CA 1.472 57.930 56.400 0.097 0.000 0.804 27 E CB 0.042 29.776 29.700 0.056 0.000 0.740 27 E HN 0.261 nan 8.360 nan 0.000 0.454 28 R N -0.781 119.721 120.500 0.002 0.000 2.096 28 R HA -0.121 4.219 4.340 0.000 0.000 0.235 28 R C 2.010 178.102 176.300 -0.348 0.000 1.127 28 R CA 1.594 57.598 56.100 -0.159 0.000 0.968 28 R CB -0.280 29.902 30.300 -0.197 0.000 0.861 28 R HN 0.221 nan 8.270 nan 0.000 0.440 29 F N 0.030 119.788 119.950 -0.321 0.000 2.149 29 F HA -0.021 4.507 4.527 0.000 0.000 0.294 29 F C 2.185 177.810 175.800 -0.291 0.000 1.095 29 F CA 1.137 58.791 58.000 -0.577 0.000 1.276 29 F CB -0.174 37.760 39.000 -1.776 0.000 1.023 29 F HN 0.042 nan 8.300 nan 0.000 0.480 30 E N 0.056 120.301 120.200 0.076 0.000 2.085 30 E HA -0.265 4.085 4.350 0.000 0.000 0.194 30 E C 2.104 178.758 176.600 0.091 0.000 0.994 30 E CA 1.483 58.026 56.400 0.239 0.000 0.801 30 E CB -0.216 29.655 29.700 0.284 0.000 0.743 30 E HN 0.555 nan 8.360 nan 0.000 0.453 31 Q N 0.410 120.214 119.800 0.006 0.000 2.119 31 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 31 Q C 2.061 177.998 176.000 -0.106 0.000 0.972 31 Q CA 1.007 56.785 55.803 -0.040 0.000 0.847 31 Q CB -0.098 28.601 28.738 -0.065 0.000 0.903 31 Q HN -0.068 nan 8.270 nan 0.000 0.433 32 K N 0.131 120.429 120.400 -0.170 0.000 2.057 32 K HA -0.119 4.201 4.320 0.000 0.000 0.207 32 K C 1.175 177.551 176.600 -0.374 0.000 1.049 32 K CA 1.852 57.960 56.287 -0.298 0.000 0.931 32 K CB -0.289 31.987 32.500 -0.373 0.000 0.714 32 K HN 0.346 nan 8.250 nan 0.000 0.440 33 G N -2.157 106.479 108.800 -0.272 0.000 2.227 33 G HA2 -0.141 3.819 3.960 0.000 0.000 0.168 33 G HA3 -0.141 3.819 3.960 0.000 0.000 0.168 33 G C -0.141 174.673 174.900 -0.144 0.000 1.006 33 G CA -0.212 44.742 45.100 -0.243 0.000 0.684 33 G HN 0.103 nan 8.290 nan 0.000 0.489 34 F N 1.381 121.421 119.950 0.150 0.000 2.444 34 F HA 0.567 5.094 4.527 0.000 0.000 0.331 34 F C 0.931 177.023 175.800 0.487 0.000 1.167 34 F CA -0.409 57.781 58.000 0.317 0.000 1.262 34 F CB 0.940 40.157 39.000 0.362 0.000 1.196 34 F HN 0.003 nan 8.300 nan 0.000 0.583 35 K N 3.016 123.831 120.400 0.692 0.000 2.274 35 K HA 0.423 4.743 4.320 0.000 0.000 0.262 35 K C -1.236 175.562 176.600 0.329 0.000 0.961 35 K CA -0.921 55.631 56.287 0.441 0.000 0.833 35 K CB 1.230 33.778 32.500 0.081 0.000 1.102 35 K HN 0.596 nan 8.250 nan 0.000 0.436 36 L N 5.415 126.713 121.223 0.124 0.000 2.410 36 L HA 0.046 4.386 4.340 0.000 0.000 0.273 36 L C 0.191 177.023 176.870 -0.064 0.000 1.144 36 L CA 0.527 55.047 54.840 -0.534 0.000 0.863 36 L CB 1.267 42.918 42.059 -0.679 0.000 1.140 36 L HN 0.647 nan 8.230 nan 0.000 0.463 37 V N 4.425 124.190 119.914 -0.248 0.000 3.048 37 V HA 0.540 4.660 4.120 0.000 0.000 0.241 37 V C 0.555 176.492 176.094 -0.261 0.000 1.129 37 V CA 0.703 62.936 62.300 -0.111 0.000 1.128 37 V CB 0.109 31.863 31.823 -0.115 0.000 0.849 37 V HN 0.909 nan 8.190 nan 0.000 0.475 38 A N 0.221 122.769 122.820 -0.454 0.000 2.589 38 A HA 0.808 5.128 4.320 0.000 0.000 0.296 38 A C -2.056 175.241 177.584 -0.479 0.000 1.062 38 A CA -0.326 51.363 52.037 -0.581 0.000 0.686 38 A CB 2.234 20.565 19.000 -1.115 0.000 1.282 38 A HN 0.221 nan 8.150 nan 0.000 0.404 39 L N 1.250 122.338 121.223 -0.226 0.000 2.545 39 L HA 0.848 5.188 4.340 0.000 0.000 0.258 39 L C -1.010 175.972 176.870 0.188 0.000 0.942 39 L CA -0.121 54.726 54.840 0.011 0.000 0.855 39 L CB 2.006 44.008 42.059 -0.095 0.000 1.374 39 L HN 1.078 nan 8.230 nan 0.000 0.411 40 K N 2.635 123.194 120.400 0.264 0.000 2.597 40 K HA 0.554 4.874 4.320 0.000 0.000 0.282 40 K C -2.124 174.632 176.600 0.260 0.000 0.975 40 K CA -0.754 55.687 56.287 0.256 0.000 0.867 40 K CB 1.637 34.312 32.500 0.292 0.000 1.465 40 K HN 0.353 nan 8.250 nan 0.000 0.417 41 F N 1.364 121.353 119.950 0.066 0.000 2.449 41 F HA 0.643 5.170 4.527 0.000 0.000 0.342 41 F C -0.942 174.897 175.800 0.066 0.000 1.127 41 F CA 0.041 58.064 58.000 0.039 0.000 0.975 41 F CB 2.179 41.194 39.000 0.025 0.000 1.146 41 F HN 0.747 nan 8.300 nan 0.000 0.444 42 T N 5.153 119.517 114.554 -0.316 0.000 2.769 42 T HA 0.207 4.557 4.350 0.000 0.000 0.306 42 T C -2.387 172.180 174.700 -0.220 0.000 1.400 42 T CA -0.469 61.505 62.100 -0.210 0.000 1.007 42 T CB 0.868 69.741 68.868 0.009 0.000 1.392 42 T HN 0.558 nan 8.240 nan 0.000 0.500 43 W N 3.579 124.744 121.300 -0.224 0.000 2.291 43 W HA 0.706 5.366 4.660 0.000 0.000 0.312 43 W C -0.225 176.242 176.519 -0.086 0.000 1.061 43 W CA -1.215 56.028 57.345 -0.170 0.000 1.296 43 W CB 0.263 29.629 29.460 -0.157 0.000 1.223 43 W HN 0.821 nan 8.180 nan 0.000 0.421 44 A N 4.620 127.562 122.820 0.203 0.000 2.366 44 A HA 0.441 4.761 4.320 0.000 0.000 0.272 44 A C 0.517 178.202 177.584 0.169 0.000 1.135 44 A CA -0.151 51.983 52.037 0.162 0.000 0.804 44 A CB 0.296 19.430 19.000 0.224 0.000 1.064 44 A HN 0.645 nan 8.150 nan 0.000 0.499 45 S N 2.303 118.029 115.700 0.042 0.000 2.608 45 S HA 0.196 4.666 4.470 0.000 0.000 0.261 45 S C 0.766 175.372 174.600 0.011 0.000 1.314 45 S CA -0.092 58.120 58.200 0.019 0.000 0.992 45 S CB 0.621 63.796 63.200 -0.041 0.000 0.935 45 S HN 0.658 nan 8.310 nan 0.000 0.564 46 K N 0.416 120.826 120.400 0.017 0.000 2.217 46 K HA -0.060 4.260 4.320 0.000 0.000 0.202 46 K C 1.796 178.406 176.600 0.018 0.000 1.051 46 K CA 1.183 57.484 56.287 0.024 0.000 0.952 46 K CB -0.244 32.271 32.500 0.024 0.000 0.736 46 K HN 0.550 nan 8.250 nan 0.000 0.453 47 E N 1.395 121.588 120.200 -0.012 0.000 2.038 47 E HA -0.205 4.145 4.350 0.000 0.000 0.195 47 E C 1.873 178.434 176.600 -0.064 0.000 1.000 47 E CA 0.942 57.325 56.400 -0.028 0.000 0.803 47 E CB -0.424 29.245 29.700 -0.051 0.000 0.750 47 E HN 0.125 nan 8.360 nan 0.000 0.448 48 L N 0.100 121.242 121.223 -0.136 0.000 2.044 48 L HA -0.020 4.320 4.340 0.000 0.000 0.205 48 L C 2.036 178.797 176.870 -0.181 0.000 1.075 48 L CA 1.409 56.082 54.840 -0.279 0.000 0.747 48 L CB -0.510 41.265 42.059 -0.474 0.000 0.903 48 L HN 0.120 nan 8.230 nan 0.000 0.435 49 L N -0.487 120.705 121.223 -0.052 0.000 2.042 49 L HA -0.237 4.103 4.340 0.000 0.000 0.210 49 L C 2.533 179.549 176.870 0.244 0.000 1.076 49 L CA 1.688 56.603 54.840 0.125 0.000 0.749 49 L CB -0.712 41.448 42.059 0.169 0.000 0.893 49 L HN 0.353 nan 8.230 nan 0.000 0.432 50 E N 0.048 120.364 120.200 0.193 0.000 2.118 50 E HA -0.257 4.093 4.350 0.000 0.000 0.195 50 E C 2.211 178.991 176.600 0.301 0.000 0.992 50 E CA 1.197 57.813 56.400 0.360 0.000 0.804 50 E CB -0.028 29.871 29.700 0.332 0.000 0.741 50 E HN 0.382 nan 8.360 nan 0.000 0.458 51 K N -0.145 120.329 120.400 0.125 0.000 2.026 51 K HA -0.212 4.108 4.320 0.000 0.000 0.208 51 K C 2.194 178.815 176.600 0.035 0.000 1.048 51 K CA 1.568 57.879 56.287 0.038 0.000 0.929 51 K CB -0.196 32.266 32.500 -0.064 0.000 0.713 51 K HN 0.163 nan 8.250 nan 0.000 0.439 52 H N -1.090 117.934 119.070 -0.076 0.000 2.352 52 H HA -0.153 4.403 4.556 0.000 0.000 0.299 52 H C 0.892 176.142 175.328 -0.131 0.000 1.097 52 H CA 1.899 57.860 56.048 -0.146 0.000 1.311 52 H CB 0.095 29.752 29.762 -0.175 0.000 1.377 52 H HN 0.199 nan 8.280 nan 0.000 0.504 53 Y N -0.169 120.268 120.300 0.229 0.000 2.493 53 Y HA 0.363 4.913 4.550 0.000 0.000 0.275 53 Y C 2.159 178.246 175.900 0.311 0.000 1.183 53 Y CA 0.198 58.466 58.100 0.281 0.000 1.258 53 Y CB -0.407 38.288 38.460 0.391 0.000 1.108 53 Y HN 0.398 nan 8.280 nan 0.000 0.521 54 A N 0.205 123.194 122.820 0.281 0.000 1.954 54 A HA -0.320 4.000 4.320 0.000 0.000 0.222 54 A C 1.938 179.533 177.584 0.018 0.000 1.199 54 A CA 2.515 54.614 52.037 0.103 0.000 0.657 54 A CB -0.580 18.440 19.000 0.033 0.000 0.823 54 A HN 0.344 nan 8.150 nan 0.000 0.463 55 D N -0.655 119.785 120.400 0.067 0.000 2.263 55 D HA -0.049 4.591 4.640 0.000 0.000 0.208 55 D C 1.351 177.673 176.300 0.037 0.000 0.971 55 D CA 0.863 54.890 54.000 0.045 0.000 0.867 55 D CB -0.173 40.673 40.800 0.077 0.000 0.929 55 D HN 0.534 nan 8.370 nan 0.000 0.492 56 L N -0.275 121.008 121.223 0.099 0.000 2.653 56 L HA 0.163 4.503 4.340 0.000 0.000 0.231 56 L C 1.967 178.701 176.870 -0.227 0.000 1.153 56 L CA -0.109 54.771 54.840 0.066 0.000 0.933 56 L CB 0.219 42.471 42.059 0.323 0.000 1.175 56 L HN -0.185 nan 8.230 nan 0.000 0.473 57 S N 1.175 116.540 115.700 -0.558 0.000 2.380 57 S HA -0.262 4.208 4.470 0.000 0.000 0.229 57 S C 2.109 176.367 174.600 -0.570 0.000 1.043 57 S CA 1.824 59.423 58.200 -1.001 0.000 1.038 57 S CB -0.073 62.773 63.200 -0.589 0.000 0.872 57 S HN 0.594 nan 8.310 nan 0.000 0.456 58 A N 0.817 123.442 122.820 -0.324 0.000 2.208 58 A HA 0.130 4.450 4.320 0.000 0.000 0.209 58 A C 0.877 178.338 177.584 -0.205 0.000 1.161 58 A CA 0.155 52.067 52.037 -0.209 0.000 0.782 58 A CB 0.057 18.972 19.000 -0.141 0.000 0.816 58 A HN 0.176 nan 8.150 nan 0.000 0.477 59 R N 0.140 120.466 120.500 -0.289 0.000 2.438 59 R HA 0.231 4.571 4.340 0.000 0.000 0.287 59 R C -1.946 174.121 176.300 -0.390 0.000 1.077 59 R CA -2.142 53.676 56.100 -0.468 0.000 1.034 59 R CB -0.007 29.712 30.300 -0.969 0.000 0.993 59 R HN 0.102 nan 8.270 nan 0.000 0.459 60 P HA -0.086 nan 4.420 nan 0.000 0.223 60 P C 0.703 177.981 177.300 -0.037 0.000 1.151 60 P CA 1.136 64.177 63.100 -0.099 0.000 0.787 60 P CB -0.052 31.649 31.700 0.001 0.000 0.788 61 F N -4.058 115.942 119.950 0.083 0.000 2.765 61 F HA 0.307 4.834 4.527 0.000 0.000 0.302 61 F C 1.831 177.660 175.800 0.049 0.000 1.111 61 F CA -0.937 57.091 58.000 0.048 0.000 1.359 61 F CB -1.499 37.511 39.000 0.016 0.000 1.097 61 F HN -0.250 nan 8.300 nan 0.000 0.577 62 F N 3.954 123.773 119.950 -0.219 0.000 2.043 62 F HA -0.072 4.455 4.527 0.000 0.000 0.297 62 F C -0.600 175.197 175.800 -0.005 0.000 1.121 62 F CA 1.680 59.607 58.000 -0.122 0.000 1.199 62 F CB -1.654 37.244 39.000 -0.171 0.000 0.968 62 F HN -0.114 nan 8.300 nan 0.000 0.478 63 P HA -0.056 nan 4.420 nan 0.000 0.218 63 P C 1.671 178.926 177.300 -0.075 0.000 1.149 63 P CA 2.074 65.135 63.100 -0.066 0.000 0.817 63 P CB -0.574 31.173 31.700 0.079 0.000 0.785 64 G N -0.259 108.535 108.800 -0.009 0.000 2.430 64 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 64 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 64 G C 1.428 176.347 174.900 0.031 0.000 1.146 64 G CA 0.247 45.365 45.100 0.031 0.000 0.793 64 G HN 0.213 nan 8.290 nan 0.000 0.537 65 L N 0.910 122.118 121.223 -0.025 0.000 1.994 65 L HA -0.004 4.336 4.340 0.000 0.000 0.208 65 L C 2.891 179.697 176.870 -0.105 0.000 1.071 65 L CA 1.512 56.309 54.840 -0.071 0.000 0.745 65 L CB -0.579 41.370 42.059 -0.184 0.000 0.892 65 L HN 0.061 nan 8.230 nan 0.000 0.431 66 V N 0.421 120.183 119.914 -0.253 0.000 2.332 66 V HA -0.299 3.821 4.120 0.000 0.000 0.248 66 V C 2.413 178.482 176.094 -0.041 0.000 1.055 66 V CA 1.968 64.166 62.300 -0.171 0.000 1.038 66 V CB -0.920 30.687 31.823 -0.360 0.000 0.651 66 V HN 0.528 nan 8.190 nan 0.000 0.450 67 N N -0.733 117.956 118.700 -0.020 0.000 2.142 67 N HA -0.177 4.563 4.740 0.000 0.000 0.186 67 N C 1.745 177.302 175.510 0.079 0.000 1.023 67 N CA 1.703 54.776 53.050 0.040 0.000 0.852 67 N CB -0.518 37.999 38.487 0.050 0.000 0.998 67 N HN 0.644 nan 8.380 nan 0.000 0.424 68 Y N 1.484 121.780 120.300 -0.007 0.000 2.114 68 Y HA -0.065 4.485 4.550 0.000 0.000 0.284 68 Y C 2.098 178.002 175.900 0.007 0.000 1.143 68 Y CA 1.479 59.580 58.100 0.000 0.000 1.135 68 Y CB -0.339 38.112 38.460 -0.015 0.000 0.980 68 Y HN -0.074 nan 8.280 nan 0.000 0.499 69 M N 0.634 120.110 119.600 -0.207 0.000 2.446 69 M HA -0.212 4.268 4.480 0.000 0.000 0.263 69 M C 1.587 177.768 176.300 -0.198 0.000 1.066 69 M CA 1.385 56.542 55.300 -0.238 0.000 1.087 69 M CB -1.220 31.430 32.600 0.084 0.000 1.406 69 M HN 0.529 nan 8.290 nan 0.000 0.459 70 N N 0.449 119.098 118.700 -0.085 0.000 2.270 70 N HA -0.024 4.716 4.740 0.000 0.000 0.198 70 N C 0.802 176.411 175.510 0.164 0.000 1.117 70 N CA 0.402 53.502 53.050 0.083 0.000 0.845 70 N CB 0.438 39.010 38.487 0.141 0.000 0.980 70 N HN 0.275 nan 8.380 nan 0.000 0.486 71 S N -1.236 114.408 115.700 -0.093 0.000 2.593 71 S HA 0.348 4.818 4.470 0.000 0.000 0.217 71 S C 0.741 175.206 174.600 -0.224 0.000 0.966 71 S CA -0.154 58.051 58.200 0.007 0.000 0.914 71 S CB 0.532 63.728 63.200 -0.007 0.000 0.776 71 S HN 0.305 nan 8.310 nan 0.000 0.523 72 G N 0.891 109.223 108.800 -0.780 0.000 2.576 72 G HA2 0.569 4.529 3.960 0.000 0.000 0.290 72 G HA3 0.569 4.529 3.960 0.000 0.000 0.290 72 G C -3.629 170.365 174.900 -1.509 0.000 1.442 72 G CA -1.282 43.094 45.100 -1.205 0.000 0.792 72 G HN 0.033 nan 8.290 nan 0.000 0.491 73 P HA 0.445 nan 4.420 nan 0.000 0.272 73 P C 0.066 177.049 177.300 -0.529 0.000 1.230 73 P CA -0.375 62.174 63.100 -0.918 0.000 0.788 73 P CB 1.372 32.534 31.700 -0.898 0.000 0.949 74 V N -1.320 118.354 119.914 -0.401 0.000 3.074 74 V HA 0.656 4.776 4.120 0.000 0.000 0.314 74 V C -0.658 175.392 176.094 -0.073 0.000 1.117 74 V CA -0.991 61.188 62.300 -0.203 0.000 1.014 74 V CB 2.231 33.927 31.823 -0.212 0.000 1.057 74 V HN 0.175 nan 8.190 nan 0.000 0.438 75 V N 3.476 123.377 119.914 -0.021 0.000 2.315 75 V HA 0.417 4.537 4.120 0.000 0.000 0.265 75 V C -2.385 173.646 176.094 -0.104 0.000 1.019 75 V CA -1.258 61.075 62.300 0.056 0.000 0.824 75 V CB 0.956 32.850 31.823 0.118 0.000 1.072 75 V HN 0.898 nan 8.190 nan 0.000 0.448 76 P HA 0.472 nan 4.420 nan 0.000 0.278 76 P C -0.687 176.619 177.300 0.009 0.000 1.238 76 P CA -0.232 62.688 63.100 -0.301 0.000 0.794 76 P CB 1.348 32.873 31.700 -0.293 0.000 0.955 77 M N 0.195 119.698 119.600 -0.162 0.000 2.682 77 M HA 0.619 5.099 4.480 0.000 0.000 0.272 77 M C -1.906 174.314 176.300 -0.133 0.000 1.232 77 M CA -1.210 54.050 55.300 -0.066 0.000 0.849 77 M CB 1.928 34.427 32.600 -0.169 0.000 1.695 77 M HN -0.089 nan 8.290 nan 0.000 0.481 78 V N 0.857 120.588 119.914 -0.304 0.000 2.588 78 V HA 0.620 4.740 4.120 0.000 0.000 0.304 78 V C -1.695 174.150 176.094 -0.414 0.000 1.042 78 V CA -0.184 62.001 62.300 -0.192 0.000 0.877 78 V CB 1.751 33.480 31.823 -0.157 0.000 0.996 78 V HN 0.907 nan 8.190 nan 0.000 0.425 79 W N 1.714 122.939 121.300 -0.126 0.000 2.689 79 W HA 0.730 5.390 4.660 0.000 0.000 0.340 79 W C 0.005 176.487 176.519 -0.062 0.000 1.060 79 W CA -0.398 56.890 57.345 -0.095 0.000 1.218 79 W CB 1.573 30.916 29.460 -0.195 0.000 1.410 79 W HN 0.569 nan 8.180 nan 0.000 0.528 80 E N 1.243 121.599 120.200 0.260 0.000 2.288 80 E HA 0.736 5.087 4.350 0.000 0.000 0.268 80 E C -0.236 176.550 176.600 0.310 0.000 0.885 80 E CA -0.698 55.806 56.400 0.174 0.000 0.767 80 E CB 2.008 31.767 29.700 0.099 0.000 1.220 80 E HN 0.663 nan 8.360 nan 0.000 0.427 81 G N 1.762 110.716 108.800 0.256 0.000 2.336 81 G HA2 0.175 4.135 3.960 0.000 0.000 0.300 81 G HA3 0.175 4.135 3.960 0.000 0.000 0.300 81 G C -1.754 173.369 174.900 0.373 0.000 1.375 81 G CA -0.917 44.493 45.100 0.517 0.000 0.885 81 G HN 0.547 nan 8.290 nan 0.000 0.599 82 L N 0.934 122.427 121.223 0.449 0.000 2.513 82 L HA 0.424 4.764 4.340 0.000 0.000 0.272 82 L C 1.127 178.190 176.870 0.321 0.000 1.187 82 L CA 1.303 56.309 54.840 0.277 0.000 0.895 82 L CB -0.479 41.759 42.059 0.299 0.000 1.147 82 L HN 0.881 nan 8.230 nan 0.000 0.483 83 N N 2.118 120.920 118.700 0.169 0.000 2.708 83 N HA -0.240 4.500 4.740 0.000 0.000 0.249 83 N C 1.022 176.583 175.510 0.085 0.000 1.097 83 N CA 0.733 53.858 53.050 0.125 0.000 0.710 83 N CB -0.625 37.949 38.487 0.146 0.000 1.032 83 N HN 0.545 nan 8.380 nan 0.000 0.551 84 V N -0.788 119.113 119.914 -0.021 0.000 2.568 84 V HA -0.210 3.910 4.120 0.000 0.000 0.253 84 V C 1.821 177.820 176.094 -0.158 0.000 1.072 84 V CA 2.136 64.244 62.300 -0.320 0.000 1.084 84 V CB -0.041 31.454 31.823 -0.546 0.000 0.676 84 V HN 0.381 nan 8.190 nan 0.000 0.469 85 V N -0.127 119.761 119.914 -0.043 0.000 2.270 85 V HA -0.243 3.877 4.120 0.000 0.000 0.245 85 V C 2.378 178.478 176.094 0.011 0.000 1.043 85 V CA 2.539 64.837 62.300 -0.003 0.000 1.014 85 V CB -0.648 31.189 31.823 0.025 0.000 0.645 85 V HN 0.588 nan 8.190 nan 0.000 0.447 86 K N -0.286 120.129 120.400 0.025 0.000 2.001 86 K HA -0.163 4.158 4.320 0.000 0.000 0.208 86 K C 2.215 178.844 176.600 0.047 0.000 1.048 86 K CA 1.945 58.255 56.287 0.037 0.000 0.932 86 K CB -0.335 32.192 32.500 0.046 0.000 0.715 86 K HN 0.472 nan 8.250 nan 0.000 0.437 87 T N 0.251 114.848 114.554 0.073 0.000 2.684 87 T HA -0.126 4.225 4.350 0.000 0.000 0.267 87 T C 1.794 176.545 174.700 0.084 0.000 1.036 87 T CA 1.456 63.629 62.100 0.121 0.000 1.148 87 T CB -0.715 68.331 68.868 0.297 0.000 0.863 87 T HN 0.544 nan 8.240 nan 0.000 0.436 88 G N 1.984 110.811 108.800 0.045 0.000 2.476 88 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 88 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 88 G C 1.777 176.724 174.900 0.078 0.000 1.164 88 G CA 0.479 45.638 45.100 0.098 0.000 0.768 88 G HN 0.328 nan 8.290 nan 0.000 0.560 89 R N -0.011 120.512 120.500 0.040 0.000 2.092 89 R HA -0.015 4.325 4.340 0.000 0.000 0.231 89 R C 2.576 178.888 176.300 0.020 0.000 1.119 89 R CA 1.213 57.327 56.100 0.025 0.000 0.970 89 R CB -0.816 29.495 30.300 0.018 0.000 0.864 89 R HN 0.526 nan 8.270 nan 0.000 0.440 90 Q N 0.257 120.069 119.800 0.020 0.000 2.084 90 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 90 Q C 2.131 178.121 176.000 -0.016 0.000 0.978 90 Q CA 1.487 57.294 55.803 0.006 0.000 0.844 90 Q CB 0.042 28.788 28.738 0.013 0.000 0.898 90 Q HN 0.261 nan 8.270 nan 0.000 0.426 91 M N -0.076 119.505 119.600 -0.031 0.000 2.159 91 M HA -0.173 4.308 4.480 0.000 0.000 0.263 91 M C 1.911 178.177 176.300 -0.055 0.000 1.063 91 M CA 1.235 56.478 55.300 -0.095 0.000 1.110 91 M CB -0.041 32.408 32.600 -0.252 0.000 1.374 91 M HN 0.221 nan 8.290 nan 0.000 0.411 92 L N -0.568 120.659 121.223 0.006 0.000 2.240 92 L HA 0.180 4.520 4.340 0.000 0.000 0.211 92 L C 1.167 178.046 176.870 0.016 0.000 1.106 92 L CA 0.278 55.141 54.840 0.037 0.000 0.793 92 L CB -1.288 40.809 42.059 0.063 0.000 0.927 92 L HN 0.498 nan 8.230 nan 0.000 0.446 93 G N -0.149 108.652 108.800 0.002 0.000 2.756 93 G HA2 -0.032 3.928 3.960 0.000 0.000 0.678 93 G HA3 -0.032 3.928 3.960 0.000 0.000 0.678 93 G C -0.137 174.766 174.900 0.005 0.000 1.349 93 G CA -0.692 44.405 45.100 -0.005 0.000 0.847 93 G HN 0.459 nan 8.290 nan 0.000 0.548 94 A N -0.139 122.681 122.820 0.001 0.000 2.555 94 A HA 0.513 4.833 4.320 0.000 0.000 0.233 94 A C 1.881 179.472 177.584 0.012 0.000 1.060 94 A CA 1.677 53.718 52.037 0.006 0.000 0.759 94 A CB -0.062 18.939 19.000 0.001 0.000 0.995 94 A HN 1.823 nan 8.150 nan 0.000 0.506 95 T N 1.004 115.569 114.554 0.019 0.000 2.699 95 T HA -0.152 4.198 4.350 0.000 0.000 0.268 95 T C 1.098 175.806 174.700 0.013 0.000 1.036 95 T CA 2.042 64.158 62.100 0.027 0.000 1.147 95 T CB -0.355 68.538 68.868 0.041 0.000 0.862 95 T HN 0.754 nan 8.240 nan 0.000 0.446 96 N N 1.475 120.175 118.700 0.000 0.000 2.406 96 N HA 0.162 4.902 4.740 0.000 0.000 0.251 96 N C -2.071 173.434 175.510 -0.010 0.000 1.069 96 N CA -2.245 50.797 53.050 -0.013 0.000 0.947 96 N CB 1.560 40.035 38.487 -0.020 0.000 1.111 96 N HN -0.061 nan 8.380 nan 0.000 0.497 97 P HA -0.175 nan 4.420 nan 0.000 0.217 97 P C 0.684 177.974 177.300 -0.016 0.000 1.148 97 P CA 1.226 64.321 63.100 -0.008 0.000 0.834 97 P CB 0.121 31.821 31.700 -0.001 0.000 0.783 98 A N -0.429 122.380 122.820 -0.018 0.000 2.019 98 A HA -0.186 4.134 4.320 0.000 0.000 0.219 98 A C 1.760 179.333 177.584 -0.019 0.000 1.164 98 A CA 1.880 53.905 52.037 -0.019 0.000 0.644 98 A CB -0.950 18.038 19.000 -0.019 0.000 0.805 98 A HN 0.117 nan 8.150 nan 0.000 0.449 99 D N -0.473 119.917 120.400 -0.016 0.000 2.366 99 D HA 0.104 4.744 4.640 0.000 0.000 0.205 99 D C 0.286 176.576 176.300 -0.018 0.000 1.022 99 D CA 0.233 54.224 54.000 -0.015 0.000 0.868 99 D CB 0.049 40.843 40.800 -0.010 0.000 0.953 99 D HN 0.252 nan 8.370 nan 0.000 0.514 100 S N 0.896 116.584 115.700 -0.020 0.000 2.560 100 S HA 0.151 4.621 4.470 0.000 0.000 0.284 100 S C 0.663 175.241 174.600 -0.038 0.000 1.327 100 S CA -0.220 57.965 58.200 -0.026 0.000 1.055 100 S CB 0.957 64.140 63.200 -0.028 0.000 0.868 100 S HN 0.118 nan 8.310 nan 0.000 0.506 101 L N 3.387 124.585 121.223 -0.041 0.000 2.399 101 L HA 0.384 4.724 4.340 0.000 0.000 0.266 101 L C -2.210 174.617 176.870 -0.071 0.000 1.114 101 L CA -2.470 52.340 54.840 -0.050 0.000 0.804 101 L CB 0.313 42.346 42.059 -0.042 0.000 1.146 101 L HN 0.327 nan 8.230 nan 0.000 0.451 102 P HA 0.069 nan 4.420 nan 0.000 0.266 102 P C 0.623 177.859 177.300 -0.106 0.000 1.195 102 P CA 0.706 63.744 63.100 -0.105 0.000 0.768 102 P CB 0.749 32.397 31.700 -0.087 0.000 0.838 103 G N 1.083 109.799 108.800 -0.141 0.000 2.284 103 G HA2 -0.196 3.765 3.960 0.000 0.000 0.216 103 G HA3 -0.196 3.765 3.960 0.000 0.000 0.216 103 G C 0.405 175.230 174.900 -0.125 0.000 1.009 103 G CA 0.230 45.257 45.100 -0.123 0.000 0.625 103 G HN 0.810 nan 8.290 nan 0.000 0.501 104 T N -0.596 113.888 114.554 -0.117 0.000 2.824 104 T HA 0.728 5.078 4.350 0.000 0.000 0.277 104 T C 1.751 176.390 174.700 -0.101 0.000 0.975 104 T CA -0.076 61.969 62.100 -0.092 0.000 0.966 104 T CB 1.476 70.308 68.868 -0.060 0.000 1.054 104 T HN 0.202 nan 8.240 nan 0.000 0.533 105 I N 0.347 120.903 120.570 -0.023 0.000 2.133 105 I HA -0.119 4.051 4.170 0.000 0.000 0.238 105 I C 3.208 179.377 176.117 0.087 0.000 1.074 105 I CA 1.170 62.528 61.300 0.097 0.000 1.342 105 I CB -0.360 37.739 38.000 0.164 0.000 1.053 105 I HN 0.660 nan 8.210 nan 0.000 0.404 106 R N 0.718 121.254 120.500 0.060 0.000 2.083 106 R HA -0.148 4.192 4.340 0.000 0.000 0.237 106 R C 2.387 178.677 176.300 -0.016 0.000 1.137 106 R CA 1.613 57.743 56.100 0.050 0.000 0.951 106 R CB -0.893 29.430 30.300 0.038 0.000 0.851 106 R HN 0.491 nan 8.270 nan 0.000 0.434 107 G N 1.238 109.999 108.800 -0.064 0.000 2.476 107 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 107 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 107 G C 0.894 175.688 174.900 -0.176 0.000 1.164 107 G CA 1.303 46.342 45.100 -0.102 0.000 0.768 107 G HN 0.265 nan 8.290 nan 0.000 0.560 108 D N -0.412 119.788 120.400 -0.333 0.000 2.213 108 D HA 0.070 4.710 4.640 0.000 0.000 0.205 108 D C 1.468 177.377 176.300 -0.653 0.000 0.961 108 D CA 0.477 54.122 54.000 -0.591 0.000 0.853 108 D CB -0.030 40.154 40.800 -1.025 0.000 0.967 108 D HN 0.393 nan 8.370 nan 0.000 0.496 109 F N -0.055 119.891 119.950 -0.006 0.000 2.682 109 F HA 0.217 4.744 4.527 0.000 0.000 0.308 109 F C 0.812 176.613 175.800 0.001 0.000 1.093 109 F CA -0.794 57.205 58.000 -0.001 0.000 1.244 109 F CB 0.056 39.058 39.000 0.004 0.000 1.052 109 F HN -0.043 nan 8.300 nan 0.000 0.573 110 C N -1.763 117.602 119.300 0.108 0.000 3.318 110 C HA 0.694 5.154 4.460 0.000 0.000 0.322 110 C C 0.773 175.780 174.990 0.028 0.000 1.398 110 C CA -0.929 58.136 59.018 0.078 0.000 1.339 110 C CB 1.011 28.804 27.740 0.089 0.000 1.668 110 C HN 0.263 nan 8.230 nan 0.000 0.462 111 I N -0.340 120.240 120.570 0.017 0.000 4.197 111 I HA 0.213 4.383 4.170 0.000 0.000 0.307 111 I C 0.764 176.873 176.117 -0.014 0.000 1.236 111 I CA 0.292 61.591 61.300 -0.002 0.000 1.321 111 I CB -0.014 37.984 38.000 -0.003 0.000 1.309 111 I HN 0.736 nan 8.210 nan 0.000 0.450 112 Q N 0.999 120.786 119.800 -0.021 0.000 2.345 112 Q HA 0.270 4.610 4.340 0.000 0.000 0.268 112 Q C 0.615 176.585 176.000 -0.050 0.000 1.054 112 Q CA -0.262 55.517 55.803 -0.040 0.000 0.835 112 Q CB 3.480 32.185 28.738 -0.054 0.000 1.339 112 Q HN 0.026 nan 8.270 nan 0.000 0.447 113 V N 3.255 123.132 119.914 -0.061 0.000 2.380 113 V HA -0.190 3.930 4.120 0.000 0.000 0.251 113 V C 1.422 177.458 176.094 -0.098 0.000 1.063 113 V CA 2.843 65.100 62.300 -0.071 0.000 1.055 113 V CB -0.377 31.394 31.823 -0.087 0.000 0.657 113 V HN 0.980 nan 8.190 nan 0.000 0.455 114 G N -0.574 108.142 108.800 -0.140 0.000 2.744 114 G HA2 -0.033 3.927 3.960 0.000 0.000 0.211 114 G HA3 -0.033 3.927 3.960 0.000 0.000 0.211 114 G C 0.904 175.642 174.900 -0.270 0.000 1.143 114 G CA -0.095 44.875 45.100 -0.216 0.000 0.788 114 G HN 0.432 nan 8.290 nan 0.000 0.534 115 R N 0.888 121.298 120.500 -0.149 0.000 2.674 115 R HA 0.115 4.455 4.340 0.000 0.000 0.270 115 R C -0.154 176.149 176.300 0.005 0.000 1.492 115 R CA -0.389 55.660 56.100 -0.086 0.000 1.624 115 R CB 0.046 30.296 30.300 -0.083 0.000 1.307 115 R HN 0.376 nan 8.270 nan 0.000 0.683 116 N N 1.895 120.616 118.700 0.035 0.000 2.320 116 N HA -0.017 4.723 4.740 0.000 0.000 0.237 116 N C 1.252 176.819 175.510 0.095 0.000 1.129 116 N CA -0.179 52.907 53.050 0.060 0.000 0.854 116 N CB -0.336 38.177 38.487 0.045 0.000 1.083 116 N HN 0.604 nan 8.380 nan 0.000 0.504 117 I N -3.568 117.067 120.570 0.108 0.000 3.349 117 I HA -0.390 3.780 4.170 0.000 0.000 0.216 117 I C -0.410 175.764 176.117 0.095 0.000 0.537 117 I CA 1.458 62.820 61.300 0.104 0.000 1.300 117 I CB -1.129 36.928 38.000 0.093 0.000 1.051 117 I HN 0.284 nan 8.210 nan 0.000 0.335 118 I N -0.524 120.110 120.570 0.105 0.000 3.006 118 I HA 0.534 4.704 4.170 0.000 0.000 0.306 118 I C -0.831 175.364 176.117 0.130 0.000 1.250 118 I CA -0.933 60.420 61.300 0.088 0.000 0.996 118 I CB 2.261 40.307 38.000 0.078 0.000 1.261 118 I HN 0.259 nan 8.210 nan 0.000 0.442 119 H N 3.741 122.826 119.070 0.024 0.000 2.529 119 H HA 0.768 5.324 4.556 0.000 0.000 0.348 119 H C -0.951 174.394 175.328 0.028 0.000 1.079 119 H CA -0.358 55.736 56.048 0.077 0.000 1.198 119 H CB 1.966 31.806 29.762 0.130 0.000 1.521 119 H HN 0.669 nan 8.280 nan 0.000 0.514 120 G N 2.671 111.045 108.800 -0.710 0.000 2.687 120 G HA2 0.365 4.325 3.960 0.000 0.000 0.301 120 G HA3 0.365 4.325 3.960 0.000 0.000 0.301 120 G C -0.998 173.639 174.900 -0.438 0.000 1.416 120 G CA -0.805 44.053 45.100 -0.403 0.000 1.005 120 G HN 0.669 nan 8.290 nan 0.000 0.509 121 S N 0.826 116.478 115.700 -0.079 0.000 2.552 121 S HA 0.003 4.473 4.470 0.000 0.000 0.289 121 S C 1.208 175.829 174.600 0.035 0.000 1.304 121 S CA -0.021 58.238 58.200 0.098 0.000 1.063 121 S CB 1.326 64.643 63.200 0.195 0.000 0.848 121 S HN 0.757 nan 8.310 nan 0.000 0.499 122 D N 1.961 122.400 120.400 0.065 0.000 2.117 122 D HA 0.077 4.717 4.640 0.000 0.000 0.197 122 D C 0.448 176.782 176.300 0.056 0.000 0.987 122 D CA 1.479 55.517 54.000 0.064 0.000 0.829 122 D CB 0.155 41.014 40.800 0.097 0.000 0.961 122 D HN 0.692 nan 8.370 nan 0.000 0.460 123 A N -2.080 120.778 122.820 0.063 0.000 2.566 123 A HA 0.414 4.734 4.320 0.000 0.000 0.290 123 A C 0.895 178.513 177.584 0.056 0.000 1.071 123 A CA -0.106 51.963 52.037 0.052 0.000 0.658 123 A CB 0.449 19.478 19.000 0.047 0.000 1.285 123 A HN -0.127 nan 8.150 nan 0.000 0.427 124 V N 0.561 120.503 119.914 0.047 0.000 2.324 124 V HA -0.247 3.873 4.120 0.000 0.000 0.250 124 V C 2.313 178.435 176.094 0.048 0.000 1.060 124 V CA 2.939 65.266 62.300 0.046 0.000 1.042 124 V CB -1.041 30.804 31.823 0.036 0.000 0.650 124 V HN 0.951 nan 8.190 nan 0.000 0.450 125 E N 1.137 121.362 120.200 0.041 0.000 2.072 125 E HA -0.139 4.211 4.350 0.000 0.000 0.191 125 E C 2.346 178.970 176.600 0.039 0.000 0.985 125 E CA 1.584 58.005 56.400 0.035 0.000 0.801 125 E CB -0.543 29.174 29.700 0.029 0.000 0.750 125 E HN 0.760 nan 8.360 nan 0.000 0.452 126 S N 0.477 116.207 115.700 0.050 0.000 2.436 126 S HA 0.117 4.587 4.470 0.000 0.000 0.228 126 S C 2.144 176.790 174.600 0.077 0.000 1.014 126 S CA 0.474 58.706 58.200 0.053 0.000 0.950 126 S CB -0.150 63.088 63.200 0.063 0.000 0.784 126 S HN 0.306 nan 8.310 nan 0.000 0.504 127 A N 2.316 125.194 122.820 0.097 0.000 1.877 127 A HA -0.113 4.207 4.320 0.000 0.000 0.216 127 A C 2.157 179.806 177.584 0.109 0.000 1.186 127 A CA 1.511 53.629 52.037 0.136 0.000 0.620 127 A CB -0.715 18.361 19.000 0.127 0.000 0.822 127 A HN 0.552 nan 8.150 nan 0.000 0.443 128 E N -0.240 120.005 120.200 0.075 0.000 2.085 128 E HA -0.219 4.131 4.350 0.000 0.000 0.194 128 E C 2.095 178.722 176.600 0.045 0.000 0.994 128 E CA 1.595 58.031 56.400 0.061 0.000 0.801 128 E CB -0.131 29.596 29.700 0.045 0.000 0.743 128 E HN 0.618 nan 8.360 nan 0.000 0.453 129 K N 0.708 121.124 120.400 0.026 0.000 2.057 129 K HA -0.134 4.186 4.320 0.000 0.000 0.206 129 K C 2.080 178.669 176.600 -0.019 0.000 1.050 129 K CA 1.238 57.524 56.287 -0.001 0.000 0.935 129 K CB -0.012 32.478 32.500 -0.016 0.000 0.715 129 K HN 0.082 nan 8.250 nan 0.000 0.439 130 E N 0.754 120.939 120.200 -0.026 0.000 2.051 130 E HA -0.176 4.174 4.350 0.000 0.000 0.192 130 E C 2.006 178.517 176.600 -0.149 0.000 0.991 130 E CA 1.173 57.498 56.400 -0.125 0.000 0.799 130 E CB -0.142 29.455 29.700 -0.171 0.000 0.748 130 E HN 0.238 nan 8.360 nan 0.000 0.449 131 I N 1.080 121.662 120.570 0.020 0.000 2.226 131 I HA -0.273 3.897 4.170 0.000 0.000 0.245 131 I C 2.457 178.695 176.117 0.201 0.000 1.100 131 I CA 1.045 62.469 61.300 0.207 0.000 1.374 131 I CB -0.235 37.911 38.000 0.244 0.000 1.057 131 I HN 0.087 nan 8.210 nan 0.000 0.413 132 A N 0.326 123.204 122.820 0.097 0.000 1.969 132 A HA -0.128 4.192 4.320 0.000 0.000 0.218 132 A C 2.364 179.949 177.584 0.002 0.000 1.169 132 A CA 1.137 53.211 52.037 0.062 0.000 0.635 132 A CB -0.613 18.404 19.000 0.029 0.000 0.810 132 A HN 0.412 nan 8.150 nan 0.000 0.445 133 L N -2.083 119.107 121.223 -0.055 0.000 2.044 133 L HA -0.148 4.192 4.340 0.000 0.000 0.205 133 L C 2.368 179.042 176.870 -0.327 0.000 1.075 133 L CA 1.599 56.316 54.840 -0.205 0.000 0.747 133 L CB -0.292 41.624 42.059 -0.237 0.000 0.903 133 L HN 0.672 nan 8.230 nan 0.000 0.435 134 W N -1.127 119.991 121.300 -0.302 0.000 2.576 134 W HA 0.019 4.679 4.660 0.000 0.000 0.270 134 W C 0.282 176.414 176.519 -0.645 0.000 1.255 134 W CA -0.241 56.818 57.345 -0.476 0.000 1.314 134 W CB 0.064 29.174 29.460 -0.582 0.000 1.101 134 W HN -0.096 nan 8.180 nan 0.000 0.595 135 F N -0.093 119.966 119.950 0.181 0.000 2.577 135 F HA 0.310 4.837 4.527 0.000 0.000 0.318 135 F C 0.182 176.019 175.800 0.061 0.000 1.065 135 F CA -1.473 56.603 58.000 0.127 0.000 0.929 135 F CB 0.806 39.888 39.000 0.137 0.000 1.237 135 F HN -0.398 nan 8.300 nan 0.000 0.468 136 N N 0.523 119.379 118.700 0.261 0.000 2.445 136 N HA 0.176 4.916 4.740 0.000 0.000 0.264 136 N C 0.340 175.940 175.510 0.151 0.000 1.227 136 N CA -0.478 52.659 53.050 0.145 0.000 0.963 136 N CB 0.875 39.423 38.487 0.102 0.000 1.188 136 N HN 0.611 nan 8.380 nan 0.000 0.491 137 E N 0.463 120.719 120.200 0.093 0.000 2.274 137 E HA -0.089 4.261 4.350 0.000 0.000 0.194 137 E C 0.887 177.521 176.600 0.057 0.000 0.996 137 E CA 0.952 57.393 56.400 0.069 0.000 0.840 137 E CB 0.169 29.897 29.700 0.048 0.000 0.772 137 E HN 0.400 nan 8.360 nan 0.000 0.491 138 K N 0.446 120.882 120.400 0.061 0.000 2.209 138 K HA -0.136 4.184 4.320 0.000 0.000 0.204 138 K C 1.197 177.827 176.600 0.049 0.000 1.048 138 K CA 1.143 57.460 56.287 0.049 0.000 0.940 138 K CB 0.054 32.585 32.500 0.051 0.000 0.729 138 K HN 0.203 nan 8.250 nan 0.000 0.451 139 E N 0.376 120.621 120.200 0.074 0.000 2.474 139 E HA 0.072 4.422 4.350 0.000 0.000 0.195 139 E C -0.329 176.230 176.600 -0.068 0.000 1.039 139 E CA -0.078 56.355 56.400 0.054 0.000 0.881 139 E CB 0.291 30.113 29.700 0.205 0.000 0.970 139 E HN 0.162 nan 8.360 nan 0.000 0.486 140 L N 2.228 123.417 121.223 -0.057 0.000 2.261 140 L HA 0.256 4.596 4.340 0.000 0.000 0.289 140 L C -0.263 176.583 176.870 -0.040 0.000 1.059 140 L CA -0.717 54.058 54.840 -0.109 0.000 0.816 140 L CB 0.906 42.927 42.059 -0.062 0.000 1.191 140 L HN -0.142 nan 8.230 nan 0.000 0.431 141 V N 2.224 122.121 119.914 -0.028 0.000 2.546 141 V HA 0.275 4.395 4.120 0.000 0.000 0.284 141 V C 0.587 176.788 176.094 0.178 0.000 1.050 141 V CA -0.440 61.893 62.300 0.054 0.000 0.981 141 V CB 1.526 33.349 31.823 0.001 0.000 0.990 141 V HN 0.816 nan 8.190 nan 0.000 0.474 142 T N 3.328 117.984 114.554 0.169 0.000 2.771 142 T HA 0.700 5.050 4.350 0.000 0.000 0.281 142 T C -0.712 174.164 174.700 0.293 0.000 0.982 142 T CA -0.535 61.667 62.100 0.170 0.000 0.978 142 T CB 1.055 69.968 68.868 0.075 0.000 0.930 142 T HN 0.889 nan 8.240 nan 0.000 0.447 143 W N 0.189 121.488 121.300 -0.002 0.000 3.059 143 W HA 0.541 5.201 4.660 0.000 0.000 0.329 143 W C -2.094 174.440 176.519 0.026 0.000 1.246 143 W CA -1.162 56.188 57.345 0.008 0.000 1.190 143 W CB 0.654 30.114 29.460 0.001 0.000 1.423 143 W HN 0.509 nan 8.180 nan 0.000 0.571 144 T N 3.658 118.236 114.554 0.039 0.000 2.791 144 T HA 0.408 4.758 4.350 0.000 0.000 0.288 144 T C -2.417 172.229 174.700 -0.091 0.000 0.999 144 T CA -0.957 61.058 62.100 -0.142 0.000 0.952 144 T CB 1.415 70.271 68.868 -0.020 0.000 0.938 144 T HN 0.035 nan 8.240 nan 0.000 0.444 145 P HA 0.305 nan 4.420 nan 0.000 0.271 145 P C 0.682 178.012 177.300 0.050 0.000 1.216 145 P CA -0.424 62.610 63.100 -0.110 0.000 0.776 145 P CB 0.580 32.142 31.700 -0.229 0.000 0.881 146 A N 3.010 125.914 122.820 0.140 0.000 2.019 146 A HA -0.062 4.258 4.320 0.000 0.000 0.219 146 A C 1.857 179.535 177.584 0.158 0.000 1.164 146 A CA 1.833 53.952 52.037 0.137 0.000 0.644 146 A CB -1.140 17.948 19.000 0.146 0.000 0.805 146 A HN 0.570 nan 8.150 nan 0.000 0.449 147 A N -0.993 121.925 122.820 0.164 0.000 2.345 147 A HA 0.219 4.539 4.320 0.000 0.000 0.225 147 A C 1.721 179.402 177.584 0.162 0.000 1.243 147 A CA 0.745 52.933 52.037 0.251 0.000 0.875 147 A CB -0.341 18.770 19.000 0.186 0.000 0.929 147 A HN 0.485 nan 8.150 nan 0.000 0.502 148 K N 0.671 121.112 120.400 0.068 0.000 2.127 148 K HA -0.263 4.057 4.320 0.000 0.000 0.212 148 K C 0.560 177.157 176.600 -0.005 0.000 1.050 148 K CA 2.111 58.419 56.287 0.035 0.000 0.929 148 K CB -0.156 32.357 32.500 0.022 0.000 0.715 148 K HN 0.416 nan 8.250 nan 0.000 0.457 149 D N -1.292 119.033 120.400 -0.124 0.000 2.347 149 D HA -0.100 4.540 4.640 0.000 0.000 0.215 149 D C 0.974 176.983 176.300 -0.485 0.000 0.976 149 D CA 0.783 54.582 54.000 -0.335 0.000 0.884 149 D CB -0.133 40.370 40.800 -0.495 0.000 0.915 149 D HN 0.435 nan 8.370 nan 0.000 0.526 150 W N -0.047 121.231 121.300 -0.037 0.000 3.220 150 W HA 0.351 5.011 4.660 0.000 0.000 0.328 150 W C 1.859 178.309 176.519 -0.116 0.000 1.205 150 W CA -0.369 56.941 57.345 -0.058 0.000 1.773 150 W CB 0.308 29.739 29.460 -0.049 0.000 1.086 150 W HN -0.117 nan 8.180 nan 0.000 0.622 151 I N -2.091 118.461 120.570 -0.030 0.000 3.194 151 I HA 0.055 4.225 4.170 0.000 0.000 0.271 151 I C -0.333 175.533 176.117 -0.419 0.000 1.150 151 I CA 0.390 61.512 61.300 -0.297 0.000 1.440 151 I CB 0.240 37.949 38.000 -0.485 0.000 1.276 151 I HN -0.334 nan 8.210 nan 0.000 0.457 152 Y N 1.667 121.949 120.300 -0.031 0.000 2.376 152 Y HA 0.343 4.893 4.550 0.000 0.000 0.340 152 Y C 0.323 176.177 175.900 -0.076 0.000 0.965 152 Y CA -1.600 56.475 58.100 -0.043 0.000 1.078 152 Y CB 0.956 39.394 38.460 -0.037 0.000 1.193 152 Y HN 0.044 nan 8.280 nan 0.000 0.452 153 E N 0.000 120.269 120.200 0.114 0.000 2.725 153 E HA 0.000 4.350 4.350 0.000 0.000 0.291 153 E CA 0.000 56.410 56.400 0.017 0.000 0.976 153 E CB 0.000 29.708 29.700 0.013 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440