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 2qs4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNRTLIVTTI LEEPYVMYRK SDKPLYGNDR FEGYCLDLLK ELSNILGFLY DATA SEQUENCE DVKLVPDGKY GAQNDKGEWN GMVKELIDHR ADLAVAPLTI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKGTPID SADDLAKQTK IEYGAVRDGS TMTFFKKSKI DATA SEQUENCE STYEKMWAFM SSRQQSALVK NSDEGIQRVL TTDYALLMES TSIEYVTQRN DATA SEQUENCE CNLTQIGGLI DSKGYGVGTP IGSPYRDKIT IAILQLQEEG KLHMMKEKWW DATA SEQUENCE RGNGCP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.206 63.200 0.009 0.000 0.593 3 N N 0.567 119.278 118.700 0.019 0.000 2.476 3 N HA 0.617 5.364 4.740 0.010 0.000 0.275 3 N C -0.620 174.911 175.510 0.035 0.000 1.190 3 N CA -0.601 52.467 53.050 0.029 0.000 0.977 3 N CB 0.470 38.974 38.487 0.029 0.000 1.200 3 N HN 0.322 nan 8.380 nan 0.000 0.515 4 R N 0.342 120.872 120.500 0.050 0.000 2.202 4 R HA 0.304 4.650 4.340 0.010 0.000 0.334 4 R C -1.219 175.119 176.300 0.064 0.000 1.036 4 R CA -0.073 56.060 56.100 0.055 0.000 0.878 4 R CB 0.077 30.421 30.300 0.074 0.000 1.067 4 R HN 0.520 nan 8.270 nan 0.000 0.457 5 T N 6.150 120.729 114.554 0.042 0.000 2.770 5 T HA 0.348 4.704 4.350 0.010 0.000 0.283 5 T C -0.078 174.632 174.700 0.016 0.000 0.988 5 T CA -0.621 61.510 62.100 0.051 0.000 0.957 5 T CB 0.572 69.460 68.868 0.032 0.000 0.930 5 T HN 0.383 nan 8.240 nan 0.000 0.443 6 L N 3.928 125.150 121.223 -0.001 0.000 2.426 6 L HA 0.422 4.768 4.340 0.010 0.000 0.271 6 L C 0.238 177.073 176.870 -0.059 0.000 1.169 6 L CA -0.501 54.252 54.840 -0.145 0.000 0.836 6 L CB 0.408 42.213 42.059 -0.423 0.000 1.112 6 L HN 0.502 nan 8.230 nan 0.000 0.465 7 I N 3.282 123.795 120.570 -0.095 0.000 2.325 7 I HA 0.223 4.399 4.170 0.010 0.000 0.291 7 I C -0.307 175.751 176.117 -0.100 0.000 1.019 7 I CA -0.486 60.781 61.300 -0.056 0.000 1.302 7 I CB 1.552 39.524 38.000 -0.048 0.000 1.401 7 I HN 0.219 nan 8.210 nan 0.000 0.485 8 V N 5.211 125.086 119.914 -0.064 0.000 2.357 8 V HA 0.224 4.350 4.120 0.010 0.000 0.284 8 V C 0.342 176.367 176.094 -0.114 0.000 1.018 8 V CA -0.484 61.749 62.300 -0.112 0.000 0.841 8 V CB 1.609 33.372 31.823 -0.099 0.000 0.991 8 V HN 0.757 nan 8.190 nan 0.000 0.437 9 T N 3.895 118.367 114.554 -0.137 0.000 2.897 9 T HA 0.560 4.917 4.350 0.010 0.000 0.294 9 T C -0.110 174.479 174.700 -0.186 0.000 1.004 9 T CA 0.304 62.314 62.100 -0.150 0.000 1.106 9 T CB 1.085 69.873 68.868 -0.134 0.000 0.949 9 T HN 0.935 nan 8.240 nan 0.000 0.520 10 T N 3.267 117.681 114.554 -0.235 0.000 2.665 10 T HA 0.660 5.017 4.350 0.010 0.000 0.303 10 T C -1.890 172.607 174.700 -0.338 0.000 1.334 10 T CA -0.659 61.273 62.100 -0.280 0.000 1.011 10 T CB 1.067 69.759 68.868 -0.293 0.000 1.573 10 T HN 0.677 nan 8.240 nan 0.000 0.492 11 I N 1.630 121.980 120.570 -0.367 0.000 2.656 11 I HA 0.525 4.701 4.170 0.010 0.000 0.292 11 I C -1.216 174.711 176.117 -0.316 0.000 1.144 11 I CA -1.175 59.893 61.300 -0.387 0.000 1.038 11 I CB 1.618 39.261 38.000 -0.596 0.000 1.244 11 I HN 0.627 nan 8.210 nan 0.000 0.420 12 L N 6.211 127.267 121.223 -0.279 0.000 2.513 12 L HA 0.280 4.626 4.340 0.010 0.000 0.272 12 L C -0.439 176.364 176.870 -0.112 0.000 1.187 12 L CA 0.659 55.369 54.840 -0.217 0.000 0.895 12 L CB 0.124 42.061 42.059 -0.203 0.000 1.147 12 L HN 0.511 nan 8.230 nan 0.000 0.483 13 E N 2.630 122.794 120.200 -0.060 0.000 2.522 13 E HA 0.126 4.482 4.350 0.010 0.000 0.315 13 E C -1.114 175.512 176.600 0.042 0.000 0.917 13 E CA -0.505 55.917 56.400 0.036 0.000 0.796 13 E CB 1.141 30.898 29.700 0.095 0.000 1.323 13 E HN 0.494 nan 8.360 nan 0.000 0.397 14 E N 5.317 125.470 120.200 -0.078 0.000 2.338 14 E HA 0.242 4.598 4.350 0.010 0.000 0.272 14 E C -1.704 174.500 176.600 -0.659 0.000 1.029 14 E CA -1.671 54.548 56.400 -0.300 0.000 0.872 14 E CB 0.833 30.367 29.700 -0.277 0.000 1.015 14 E HN 0.293 nan 8.360 nan 0.000 0.417 15 P HA 0.076 nan 4.420 nan 0.000 0.266 15 P C -0.274 176.653 177.300 -0.621 0.000 1.561 15 P CA 0.003 62.693 63.100 -0.683 0.000 1.089 15 P CB -0.007 31.305 31.700 -0.647 0.000 1.534 16 Y N 0.011 120.123 120.300 -0.314 0.000 2.163 16 Y HA -0.001 4.554 4.550 0.009 0.000 0.288 16 Y C 1.354 177.096 175.900 -0.263 0.000 1.136 16 Y CA 0.923 58.922 58.100 -0.167 0.000 1.147 16 Y CB -0.277 38.157 38.460 -0.043 0.000 0.987 16 Y HN -0.245 nan 8.280 nan 0.000 0.509 17 V N 1.242 121.100 119.914 -0.092 0.000 2.655 17 V HA 0.365 4.491 4.120 0.010 0.000 0.301 17 V C -0.690 175.301 176.094 -0.171 0.000 1.082 17 V CA -0.954 61.239 62.300 -0.178 0.000 0.899 17 V CB 1.755 33.442 31.823 -0.226 0.000 1.014 17 V HN 0.101 nan 8.190 nan 0.000 0.429 18 M N 3.629 123.150 119.600 -0.132 0.000 2.484 18 M HA 0.549 5.035 4.480 0.010 0.000 0.289 18 M C -1.366 174.960 176.300 0.044 0.000 1.206 18 M CA -0.587 54.675 55.300 -0.062 0.000 0.892 18 M CB 2.942 35.531 32.600 -0.020 0.000 1.712 18 M HN 0.516 nan 8.290 nan 0.000 0.462 19 Y N 1.491 121.870 120.300 0.133 0.000 2.620 19 Y HA 0.129 4.685 4.550 0.011 0.000 0.330 19 Y C 0.803 176.732 175.900 0.047 0.000 1.186 19 Y CA 0.090 58.244 58.100 0.090 0.000 1.467 19 Y CB 0.390 38.875 38.460 0.042 0.000 1.262 19 Y HN 0.526 nan 8.280 nan 0.000 0.550 20 R N 4.081 124.690 120.500 0.182 0.000 2.543 20 R HA 0.084 4.431 4.340 0.010 0.000 0.277 20 R C -0.509 175.841 176.300 0.083 0.000 1.074 20 R CA -0.865 55.305 56.100 0.117 0.000 1.076 20 R CB 0.466 30.809 30.300 0.072 0.000 0.993 20 R HN 0.473 nan 8.270 nan 0.000 0.459 21 K N 1.946 122.393 120.400 0.078 0.000 2.401 21 K HA 0.101 4.427 4.320 0.010 0.000 0.278 21 K C -0.427 176.183 176.600 0.017 0.000 1.018 21 K CA 0.160 56.474 56.287 0.045 0.000 0.981 21 K CB 1.324 33.854 32.500 0.050 0.000 0.933 21 K HN 0.596 nan 8.250 nan 0.000 0.477 22 S N 0.565 116.260 115.700 -0.008 0.000 2.537 22 S HA 0.146 4.622 4.470 0.010 0.000 0.271 22 S C -0.137 174.445 174.600 -0.030 0.000 1.148 22 S CA -0.687 57.499 58.200 -0.023 0.000 0.868 22 S CB 0.923 64.094 63.200 -0.050 0.000 1.115 22 S HN 0.669 nan 8.310 nan 0.000 0.461 23 D N 2.155 122.542 120.400 -0.023 0.000 2.346 23 D HA 0.080 4.726 4.640 0.010 0.000 0.206 23 D C 0.361 176.643 176.300 -0.030 0.000 1.001 23 D CA 0.266 54.253 54.000 -0.022 0.000 0.871 23 D CB 0.141 40.934 40.800 -0.011 0.000 0.943 23 D HN 0.624 nan 8.370 nan 0.000 0.518 24 K N 0.285 120.663 120.400 -0.036 0.000 2.395 24 K HA 0.588 4.914 4.320 0.010 0.000 0.247 24 K C -3.228 173.322 176.600 -0.083 0.000 0.973 24 K CA -2.126 54.139 56.287 -0.037 0.000 0.828 24 K CB 1.812 34.309 32.500 -0.005 0.000 1.272 24 K HN -0.349 nan 8.250 nan 0.000 0.439 25 P HA 0.036 nan 4.420 nan 0.000 0.265 25 P C -0.832 176.250 177.300 -0.364 0.000 1.193 25 P CA 0.098 63.031 63.100 -0.279 0.000 0.765 25 P CB 0.391 31.927 31.700 -0.273 0.000 0.823 26 L N 3.533 124.465 121.223 -0.485 0.000 2.334 26 L HA 0.548 4.894 4.340 0.010 0.000 0.270 26 L C -0.332 176.128 176.870 -0.684 0.000 1.018 26 L CA -0.834 53.771 54.840 -0.391 0.000 0.811 26 L CB 1.004 42.930 42.059 -0.222 0.000 1.271 26 L HN 0.364 nan 8.230 nan 0.000 0.443 27 Y N -0.674 119.575 120.300 -0.085 0.000 2.581 27 Y HA 0.651 5.207 4.550 0.010 0.000 0.345 27 Y C 0.756 176.610 175.900 -0.077 0.000 1.036 27 Y CA -0.008 58.049 58.100 -0.071 0.000 1.042 27 Y CB 1.862 40.298 38.460 -0.040 0.000 1.289 27 Y HN 0.790 nan 8.280 nan 0.000 0.471 28 G N 1.606 110.471 108.800 0.109 0.000 2.569 28 G HA2 -0.357 3.609 3.960 0.010 0.000 0.259 28 G HA3 -0.357 3.609 3.960 0.010 0.000 0.259 28 G C 0.548 175.467 174.900 0.032 0.000 1.263 28 G CA 0.453 45.602 45.100 0.081 0.000 0.928 28 G HN 0.680 nan 8.290 nan 0.000 0.572 29 N N 0.521 119.273 118.700 0.086 0.000 2.381 29 N HA -0.030 4.716 4.740 0.010 0.000 0.182 29 N C 1.663 177.212 175.510 0.065 0.000 1.025 29 N CA 1.410 54.564 53.050 0.173 0.000 0.888 29 N CB -0.377 38.211 38.487 0.168 0.000 0.965 29 N HN 0.607 nan 8.380 nan 0.000 0.438 30 D N 0.729 121.122 120.400 -0.013 0.000 2.351 30 D HA -0.027 4.619 4.640 0.010 0.000 0.216 30 D C 1.571 177.785 176.300 -0.145 0.000 0.968 30 D CA 0.487 54.467 54.000 -0.033 0.000 0.899 30 D CB 0.147 40.941 40.800 -0.010 0.000 0.907 30 D HN 0.160 nan 8.370 nan 0.000 0.514 31 R N -1.154 119.114 120.500 -0.387 0.000 2.241 31 R HA 0.003 4.349 4.340 0.010 0.000 0.224 31 R C -0.006 175.977 176.300 -0.528 0.000 1.101 31 R CA 0.543 56.282 56.100 -0.603 0.000 0.995 31 R CB 0.016 29.674 30.300 -1.069 0.000 0.870 31 R HN 0.212 nan 8.270 nan 0.000 0.463 32 F N -0.028 119.956 119.950 0.057 0.000 2.561 32 F HA 0.326 4.859 4.527 0.009 0.000 0.321 32 F C 0.072 175.870 175.800 -0.004 0.000 1.065 32 F CA -1.246 56.748 58.000 -0.010 0.000 0.934 32 F CB 1.826 40.789 39.000 -0.062 0.000 1.215 32 F HN -0.088 nan 8.300 nan 0.000 0.471 33 E N 0.564 120.848 120.200 0.141 0.000 2.433 33 E HA 0.853 5.209 4.350 0.010 0.000 0.278 33 E C -0.756 175.670 176.600 -0.289 0.000 0.976 33 E CA -1.312 55.105 56.400 0.028 0.000 0.793 33 E CB 2.584 32.386 29.700 0.169 0.000 1.311 33 E HN 0.970 nan 8.360 nan 0.000 0.460 34 G N -0.170 108.177 108.800 -0.755 0.000 2.361 34 G HA2 -0.139 3.827 3.960 0.010 0.000 0.331 34 G HA3 -0.139 3.827 3.960 0.010 0.000 0.331 34 G C -0.550 173.533 174.900 -1.361 0.000 1.324 34 G CA -0.322 43.834 45.100 -1.574 0.000 0.984 34 G HN 0.677 nan 8.290 nan 0.000 0.586 35 Y N -0.204 119.226 120.300 -1.450 0.000 2.151 35 Y HA -0.164 4.394 4.550 0.014 0.000 0.284 35 Y C 3.001 178.771 175.900 -0.216 0.000 1.166 35 Y CA 3.153 60.907 58.100 -0.577 0.000 1.163 35 Y CB -0.270 38.169 38.460 -0.035 0.000 0.974 35 Y HN 0.553 nan 8.280 nan 0.000 0.511 36 C N -0.103 119.222 119.300 0.041 0.000 2.446 36 C HA -0.101 4.365 4.460 0.010 0.000 0.279 36 C C 2.613 177.499 174.990 -0.174 0.000 1.366 36 C CA 0.356 59.353 59.018 -0.035 0.000 1.763 36 C CB -1.309 26.449 27.740 0.031 0.000 1.929 36 C HN 0.586 nan 8.230 nan 0.000 0.509 37 L N 0.803 121.922 121.223 -0.173 0.000 2.093 37 L HA -0.084 4.262 4.340 0.010 0.000 0.208 37 L C 2.111 178.927 176.870 -0.090 0.000 1.085 37 L CA 1.986 56.764 54.840 -0.105 0.000 0.755 37 L CB -1.473 40.570 42.059 -0.028 0.000 0.904 37 L HN 0.333 nan 8.230 nan 0.000 0.435 38 D N -0.355 119.982 120.400 -0.104 0.000 2.149 38 D HA -0.149 4.497 4.640 0.010 0.000 0.201 38 D C 2.178 178.377 176.300 -0.168 0.000 0.972 38 D CA 0.645 54.614 54.000 -0.051 0.000 0.835 38 D CB -0.071 40.772 40.800 0.072 0.000 0.966 38 D HN 0.109 nan 8.370 nan 0.000 0.476 39 L N 0.646 121.681 121.223 -0.314 0.000 2.017 39 L HA -0.112 4.234 4.340 0.010 0.000 0.208 39 L C 2.045 178.765 176.870 -0.250 0.000 1.073 39 L CA 1.341 55.979 54.840 -0.336 0.000 0.745 39 L CB -0.741 41.029 42.059 -0.482 0.000 0.894 39 L HN 0.025 nan 8.230 nan 0.000 0.432 40 L N -0.065 120.998 121.223 -0.267 0.000 2.046 40 L HA -0.227 4.119 4.340 0.010 0.000 0.208 40 L C 2.567 179.215 176.870 -0.369 0.000 1.077 40 L CA 2.204 56.843 54.840 -0.335 0.000 0.747 40 L CB -0.927 40.864 42.059 -0.446 0.000 0.896 40 L HN 0.420 nan 8.230 nan 0.000 0.432 41 K N -0.817 119.452 120.400 -0.218 0.000 2.063 41 K HA -0.187 4.139 4.320 0.010 0.000 0.208 41 K C 1.946 178.481 176.600 -0.108 0.000 1.048 41 K CA 1.606 57.854 56.287 -0.066 0.000 0.928 41 K CB -0.069 32.460 32.500 0.048 0.000 0.713 41 K HN 0.396 nan 8.250 nan 0.000 0.442 42 E N 0.754 120.888 120.200 -0.111 0.000 2.072 42 E HA -0.175 4.181 4.350 0.010 0.000 0.191 42 E C 2.157 178.692 176.600 -0.107 0.000 0.985 42 E CA 0.975 57.322 56.400 -0.089 0.000 0.801 42 E CB -0.134 29.521 29.700 -0.074 0.000 0.750 42 E HN 0.385 nan 8.360 nan 0.000 0.452 43 L N 1.365 122.513 121.223 -0.125 0.000 2.083 43 L HA -0.162 4.184 4.340 0.010 0.000 0.209 43 L C 2.696 179.416 176.870 -0.251 0.000 1.083 43 L CA 1.469 56.265 54.840 -0.073 0.000 0.752 43 L CB -0.579 41.504 42.059 0.039 0.000 0.899 43 L HN 0.136 nan 8.230 nan 0.000 0.433 44 S N -0.777 114.574 115.700 -0.581 0.000 2.447 44 S HA -0.095 4.381 4.470 0.010 0.000 0.233 44 S C 1.554 175.837 174.600 -0.527 0.000 1.006 44 S CA 0.933 58.406 58.200 -1.211 0.000 0.957 44 S CB -0.297 62.401 63.200 -0.836 0.000 0.773 44 S HN 0.419 nan 8.310 nan 0.000 0.507 45 N N 0.577 119.121 118.700 -0.259 0.000 2.280 45 N HA 0.379 5.125 4.740 0.010 0.000 0.192 45 N C 1.083 176.548 175.510 -0.075 0.000 1.109 45 N CA 0.270 53.242 53.050 -0.130 0.000 0.855 45 N CB 0.123 38.563 38.487 -0.079 0.000 0.974 45 N HN 0.508 nan 8.380 nan 0.000 0.482 46 I N -0.710 119.818 120.570 -0.071 0.000 2.947 46 I HA -0.005 4.171 4.170 0.010 0.000 0.263 46 I C 1.354 177.487 176.117 0.027 0.000 1.130 46 I CA 0.299 61.593 61.300 -0.010 0.000 1.448 46 I CB 0.272 38.279 38.000 0.011 0.000 1.222 46 I HN -0.086 nan 8.210 nan 0.000 0.453 47 L N 0.774 122.032 121.223 0.058 0.000 2.179 47 L HA 0.214 4.560 4.340 0.010 0.000 0.208 47 L C 0.895 177.862 176.870 0.161 0.000 1.096 47 L CA 1.000 55.946 54.840 0.178 0.000 0.779 47 L CB -0.533 41.778 42.059 0.420 0.000 0.922 47 L HN 0.370 nan 8.230 nan 0.000 0.443 48 G N -0.072 108.751 108.800 0.038 0.000 2.884 48 G HA2 -0.171 3.795 3.960 0.010 0.000 0.261 48 G HA3 -0.171 3.795 3.960 0.010 0.000 0.261 48 G C -0.418 174.588 174.900 0.177 0.000 1.025 48 G CA -0.050 45.074 45.100 0.040 0.000 1.228 48 G HN 0.280 nan 8.290 nan 0.000 0.558 49 F N -0.685 119.324 119.950 0.099 0.000 2.668 49 F HA 0.837 5.373 4.527 0.015 0.000 0.309 49 F C -0.543 175.335 175.800 0.130 0.000 1.117 49 F CA -2.143 55.919 58.000 0.102 0.000 0.951 49 F CB 1.013 40.061 39.000 0.079 0.000 1.323 49 F HN 0.253 nan 8.300 nan 0.000 0.451 50 L N 2.427 123.853 121.223 0.339 0.000 2.399 50 L HA 0.643 4.990 4.340 0.010 0.000 0.265 50 L C -1.005 176.087 176.870 0.370 0.000 1.089 50 L CA -1.141 53.812 54.840 0.189 0.000 0.802 50 L CB 1.428 43.519 42.059 0.052 0.000 1.180 50 L HN 0.850 nan 8.230 nan 0.000 0.454 51 Y N -1.618 118.780 120.300 0.163 0.000 2.552 51 Y HA 0.622 5.177 4.550 0.008 0.000 0.337 51 Y C -1.611 174.333 175.900 0.073 0.000 1.094 51 Y CA -1.435 56.743 58.100 0.131 0.000 1.028 51 Y CB 1.300 39.892 38.460 0.219 0.000 1.321 51 Y HN 0.317 nan 8.280 nan 0.000 0.456 52 D N 1.887 122.405 120.400 0.197 0.000 2.505 52 D HA 0.486 5.132 4.640 0.010 0.000 0.249 52 D C -0.986 175.420 176.300 0.177 0.000 1.082 52 D CA -0.455 53.631 54.000 0.144 0.000 0.839 52 D CB 2.890 43.736 40.800 0.077 0.000 1.317 52 D HN 0.498 nan 8.370 nan 0.000 0.497 53 V N 2.577 122.615 119.914 0.206 0.000 2.465 53 V HA 0.296 4.422 4.120 0.010 0.000 0.279 53 V C 0.309 176.449 176.094 0.077 0.000 1.045 53 V CA -0.370 61.998 62.300 0.113 0.000 0.938 53 V CB 1.297 33.200 31.823 0.134 0.000 0.986 53 V HN 0.341 nan 8.190 nan 0.000 0.467 54 K N 5.206 125.588 120.400 -0.030 0.000 2.502 54 K HA 0.530 4.856 4.320 0.010 0.000 0.254 54 K C -0.889 175.634 176.600 -0.128 0.000 0.947 54 K CA -0.702 55.567 56.287 -0.029 0.000 0.834 54 K CB 1.277 33.771 32.500 -0.010 0.000 1.112 54 K HN 0.596 nan 8.250 nan 0.000 0.427 55 L N 3.532 124.666 121.223 -0.148 0.000 2.490 55 L HA 0.081 4.427 4.340 0.010 0.000 0.274 55 L C 0.663 177.457 176.870 -0.128 0.000 1.201 55 L CA -0.410 54.305 54.840 -0.208 0.000 0.869 55 L CB 0.937 42.892 42.059 -0.174 0.000 1.123 55 L HN 0.401 nan 8.230 nan 0.000 0.484 56 V N 6.661 126.479 119.914 -0.160 0.000 2.493 56 V HA 0.014 4.140 4.120 0.010 0.000 0.292 56 V C -1.166 174.882 176.094 -0.077 0.000 1.016 56 V CA -0.866 61.364 62.300 -0.117 0.000 1.097 56 V CB 1.133 32.866 31.823 -0.150 0.000 0.947 56 V HN 0.663 nan 8.190 nan 0.000 0.479 57 P HA -0.128 nan 4.420 nan 0.000 0.216 57 P C 0.966 178.257 177.300 -0.015 0.000 1.150 57 P CA 1.521 64.611 63.100 -0.017 0.000 0.837 57 P CB 0.051 31.749 31.700 -0.003 0.000 0.786 58 D N -1.587 118.801 120.400 -0.020 0.000 2.349 58 D HA 0.049 4.695 4.640 0.010 0.000 0.224 58 D C 1.345 177.632 176.300 -0.021 0.000 1.029 58 D CA 0.704 54.698 54.000 -0.010 0.000 0.879 58 D CB -1.226 39.575 40.800 0.002 0.000 0.906 58 D HN 0.195 nan 8.370 nan 0.000 0.528 59 G N 0.180 108.948 108.800 -0.053 0.000 2.203 59 G HA2 -0.334 3.632 3.960 0.010 0.000 0.263 59 G HA3 -0.334 3.632 3.960 0.010 0.000 0.263 59 G C -0.007 174.838 174.900 -0.091 0.000 1.012 59 G CA 0.545 45.596 45.100 -0.081 0.000 0.749 59 G HN 0.515 nan 8.290 nan 0.000 0.512 60 K N -1.601 118.750 120.400 -0.082 0.000 2.267 60 K HA 0.586 4.912 4.320 0.010 0.000 0.246 60 K C 0.559 177.109 176.600 -0.083 0.000 0.954 60 K CA -1.099 55.173 56.287 -0.024 0.000 0.824 60 K CB 1.256 33.783 32.500 0.045 0.000 1.167 60 K HN -0.001 nan 8.250 nan 0.000 0.431 61 Y N 0.660 120.962 120.300 0.005 0.000 2.184 61 Y HA 0.044 4.600 4.550 0.009 0.000 0.290 61 Y C 1.149 177.086 175.900 0.062 0.000 1.129 61 Y CA 1.195 59.299 58.100 0.007 0.000 1.144 61 Y CB 0.476 38.934 38.460 -0.004 0.000 0.995 61 Y HN 0.819 nan 8.280 nan 0.000 0.513 62 G N -0.750 108.217 108.800 0.278 0.000 2.404 62 G HA2 0.484 4.450 3.960 0.010 0.000 0.230 62 G HA3 0.484 4.450 3.960 0.010 0.000 0.230 62 G C -1.565 173.589 174.900 0.423 0.000 1.516 62 G CA -0.533 44.766 45.100 0.333 0.000 1.026 62 G HN 0.454 nan 8.290 nan 0.000 0.660 63 A N 2.159 125.148 122.820 0.283 0.000 2.593 63 A HA 0.933 5.259 4.320 0.010 0.000 0.290 63 A C -0.543 176.771 177.584 -0.450 0.000 1.126 63 A CA -0.720 51.291 52.037 -0.043 0.000 0.695 63 A CB 1.509 20.494 19.000 -0.025 0.000 1.290 63 A HN 0.775 nan 8.150 nan 0.000 0.414 64 Q N 1.002 120.344 119.800 -0.762 0.000 2.271 64 Q HA 0.325 4.671 4.340 0.010 0.000 0.258 64 Q C -0.231 175.545 176.000 -0.373 0.000 0.936 64 Q CA -0.927 54.393 55.803 -0.805 0.000 0.909 64 Q CB 1.604 29.790 28.738 -0.921 0.000 1.253 64 Q HN 0.829 nan 8.270 nan 0.000 0.440 65 N N 1.370 119.912 118.700 -0.264 0.000 2.328 65 N HA -0.048 4.698 4.740 0.010 0.000 0.277 65 N C 0.295 175.723 175.510 -0.136 0.000 1.286 65 N CA -0.127 52.833 53.050 -0.150 0.000 0.949 65 N CB 0.320 38.750 38.487 -0.095 0.000 1.136 65 N HN 0.470 nan 8.380 nan 0.000 0.550 66 D N -1.189 119.160 120.400 -0.086 0.000 2.310 66 D HA -0.112 4.534 4.640 0.010 0.000 0.212 66 D C 0.499 176.763 176.300 -0.061 0.000 0.965 66 D CA 1.080 55.041 54.000 -0.065 0.000 0.879 66 D CB -0.095 40.680 40.800 -0.042 0.000 0.921 66 D HN 0.406 nan 8.370 nan 0.000 0.510 67 K N -0.478 119.883 120.400 -0.065 0.000 2.374 67 K HA 0.274 4.600 4.320 0.010 0.000 0.196 67 K C 1.208 177.770 176.600 -0.064 0.000 1.023 67 K CA 0.543 56.799 56.287 -0.050 0.000 1.103 67 K CB 0.638 33.117 32.500 -0.035 0.000 0.848 67 K HN 0.202 nan 8.250 nan 0.000 0.528 68 G N 0.972 109.702 108.800 -0.117 0.000 2.141 68 G HA2 -0.268 3.698 3.960 0.010 0.000 0.242 68 G HA3 -0.268 3.698 3.960 0.010 0.000 0.242 68 G C -0.532 174.251 174.900 -0.195 0.000 0.982 68 G CA -0.108 44.895 45.100 -0.162 0.000 0.662 68 G HN 0.354 nan 8.290 nan 0.000 0.527 69 E N -0.897 119.210 120.200 -0.155 0.000 2.301 69 E HA 0.505 4.861 4.350 0.010 0.000 0.275 69 E C -0.137 176.373 176.600 -0.151 0.000 1.030 69 E CA -0.731 55.631 56.400 -0.063 0.000 0.852 69 E CB 0.827 30.518 29.700 -0.014 0.000 1.060 69 E HN 0.364 nan 8.360 nan 0.000 0.401 70 W N 2.244 123.543 121.300 -0.000 0.000 2.448 70 W HA 0.223 4.890 4.660 0.011 0.000 0.339 70 W C 0.545 177.064 176.519 0.000 0.000 1.124 70 W CA -0.231 57.115 57.345 0.002 0.000 1.262 70 W CB 0.801 30.260 29.460 -0.002 0.000 1.251 70 W HN 0.579 nan 8.180 nan 0.000 0.597 71 N N 0.327 119.191 118.700 0.274 0.000 3.201 71 N HA 0.759 5.505 4.740 0.010 0.000 0.344 71 N C 0.417 176.023 175.510 0.160 0.000 1.465 71 N CA -0.002 53.144 53.050 0.160 0.000 0.731 71 N CB 0.075 38.613 38.487 0.085 0.000 1.677 71 N HN 0.740 nan 8.380 nan 0.000 0.631 72 G N -0.350 108.498 108.800 0.081 0.000 2.601 72 G HA2 -0.313 3.653 3.960 0.010 0.000 0.261 72 G HA3 -0.313 3.653 3.960 0.010 0.000 0.261 72 G C 0.734 175.636 174.900 0.004 0.000 1.289 72 G CA 0.625 45.747 45.100 0.036 0.000 0.920 72 G HN 0.674 nan 8.290 nan 0.000 0.571 73 M N -0.583 118.993 119.600 -0.040 0.000 2.159 73 M HA -0.116 4.371 4.480 0.010 0.000 0.263 73 M C 2.815 179.075 176.300 -0.068 0.000 1.063 73 M CA 2.019 57.273 55.300 -0.077 0.000 1.110 73 M CB -0.565 31.966 32.600 -0.114 0.000 1.374 73 M HN 0.391 nan 8.290 nan 0.000 0.411 74 V N 0.545 120.439 119.914 -0.033 0.000 2.287 74 V HA -0.290 3.836 4.120 0.010 0.000 0.248 74 V C 2.372 178.395 176.094 -0.118 0.000 1.053 74 V CA 2.015 64.238 62.300 -0.129 0.000 1.027 74 V CB -0.733 31.000 31.823 -0.150 0.000 0.646 74 V HN 0.389 nan 8.190 nan 0.000 0.447 75 K N 0.212 120.616 120.400 0.007 0.000 2.097 75 K HA -0.141 4.185 4.320 0.010 0.000 0.205 75 K C 2.034 178.629 176.600 -0.009 0.000 1.050 75 K CA 1.265 57.571 56.287 0.031 0.000 0.938 75 K CB -0.329 32.237 32.500 0.111 0.000 0.718 75 K HN 0.415 nan 8.250 nan 0.000 0.442 76 E N 0.525 120.710 120.200 -0.025 0.000 2.110 76 E HA -0.166 4.190 4.350 0.010 0.000 0.193 76 E C 2.049 178.622 176.600 -0.045 0.000 0.988 76 E CA 1.127 57.506 56.400 -0.035 0.000 0.804 76 E CB -0.230 29.437 29.700 -0.055 0.000 0.745 76 E HN 0.352 nan 8.360 nan 0.000 0.458 77 L N 0.298 121.470 121.223 -0.085 0.000 2.027 77 L HA -0.118 4.228 4.340 0.010 0.000 0.206 77 L C 2.598 179.450 176.870 -0.030 0.000 1.074 77 L CA 0.784 55.560 54.840 -0.107 0.000 0.745 77 L CB -0.411 41.536 42.059 -0.186 0.000 0.898 77 L HN 0.065 nan 8.230 nan 0.000 0.433 78 I N 0.091 120.624 120.570 -0.061 0.000 2.208 78 I HA -0.308 3.868 4.170 0.010 0.000 0.245 78 I C 1.538 177.685 176.117 0.050 0.000 1.097 78 I CA 1.311 62.591 61.300 -0.032 0.000 1.363 78 I CB -0.296 37.644 38.000 -0.100 0.000 1.051 78 I HN 0.269 nan 8.210 nan 0.000 0.413 79 D N -0.818 119.605 120.400 0.039 0.000 2.349 79 D HA -0.043 4.603 4.640 0.010 0.000 0.224 79 D C 0.184 176.545 176.300 0.102 0.000 1.029 79 D CA 0.409 54.423 54.000 0.023 0.000 0.879 79 D CB -0.151 40.655 40.800 0.010 0.000 0.906 79 D HN 0.270 nan 8.370 nan 0.000 0.528 80 H N -1.033 118.003 119.070 -0.058 0.000 2.862 80 H HA -0.158 4.405 4.556 0.011 0.000 0.290 80 H C 1.005 176.304 175.328 -0.048 0.000 1.211 80 H CA 0.412 56.428 56.048 -0.054 0.000 1.140 80 H CB -1.811 27.926 29.762 -0.041 0.000 1.341 80 H HN 0.230 nan 8.280 nan 0.000 0.392 81 R N -0.679 119.851 120.500 0.050 0.000 2.297 81 R HA 0.516 4.862 4.340 0.010 0.000 0.197 81 R C 0.677 176.958 176.300 -0.032 0.000 0.943 81 R CA 0.803 56.908 56.100 0.008 0.000 1.038 81 R CB 0.837 31.138 30.300 0.001 0.000 0.957 81 R HN 0.289 nan 8.270 nan 0.000 0.484 82 A N -0.020 122.763 122.820 -0.063 0.000 2.498 82 A HA 0.307 4.633 4.320 0.010 0.000 0.298 82 A C -0.481 177.007 177.584 -0.161 0.000 1.075 82 A CA -0.820 51.153 52.037 -0.107 0.000 0.714 82 A CB 1.605 20.535 19.000 -0.115 0.000 1.299 82 A HN -0.044 nan 8.150 nan 0.000 0.407 83 D N 0.200 120.479 120.400 -0.202 0.000 2.216 83 D HA 0.146 4.792 4.640 0.010 0.000 0.208 83 D C 0.136 176.258 176.300 -0.297 0.000 0.960 83 D CA 1.305 55.139 54.000 -0.277 0.000 0.861 83 D CB 0.274 40.850 40.800 -0.373 0.000 0.985 83 D HN 0.438 nan 8.370 nan 0.000 0.493 84 L N -0.127 120.928 121.223 -0.280 0.000 2.393 84 L HA 0.584 4.930 4.340 0.010 0.000 0.260 84 L C -0.940 175.815 176.870 -0.191 0.000 1.002 84 L CA -1.063 53.628 54.840 -0.248 0.000 0.818 84 L CB 2.476 44.356 42.059 -0.298 0.000 1.369 84 L HN -0.248 nan 8.230 nan 0.000 0.412 85 A N 2.013 124.738 122.820 -0.157 0.000 2.293 85 A HA 0.691 5.017 4.320 0.010 0.000 0.312 85 A C -0.782 176.756 177.584 -0.076 0.000 1.309 85 A CA -0.420 51.541 52.037 -0.126 0.000 0.839 85 A CB 0.926 19.855 19.000 -0.118 0.000 1.155 85 A HN 0.359 nan 8.150 nan 0.000 0.501 86 V N 2.467 122.319 119.914 -0.104 0.000 2.277 86 V HA 0.717 4.843 4.120 0.010 0.000 0.269 86 V C 0.351 176.399 176.094 -0.077 0.000 1.036 86 V CA 0.596 62.840 62.300 -0.095 0.000 0.821 86 V CB 0.134 31.858 31.823 -0.166 0.000 1.052 86 V HN 1.336 nan 8.190 nan 0.000 0.462 87 A N 6.594 129.434 122.820 0.034 0.000 2.566 87 A HA 0.809 5.135 4.320 0.010 0.000 0.290 87 A C -3.091 174.571 177.584 0.130 0.000 1.071 87 A CA -1.027 51.020 52.037 0.017 0.000 0.658 87 A CB 1.707 20.663 19.000 -0.073 0.000 1.285 87 A HN 0.396 nan 8.150 nan 0.000 0.427 88 P HA 0.305 nan 4.420 nan 0.000 0.237 88 P C -0.842 176.094 177.300 -0.606 0.000 1.788 88 P CA 0.150 62.795 63.100 -0.759 0.000 1.061 88 P CB -0.234 30.464 31.700 -1.669 0.000 1.967 89 L N 2.861 124.020 121.223 -0.107 0.000 2.255 89 L HA 0.317 4.663 4.340 0.010 0.000 0.289 89 L C 0.121 177.062 176.870 0.118 0.000 1.046 89 L CA 0.128 55.031 54.840 0.106 0.000 0.816 89 L CB 0.689 42.919 42.059 0.285 0.000 1.197 89 L HN 0.015 nan 8.230 nan 0.000 0.427 90 T N 6.328 120.902 114.554 0.034 0.000 2.870 90 T HA 0.307 4.663 4.350 0.010 0.000 0.300 90 T C 0.513 175.120 174.700 -0.154 0.000 0.989 90 T CA 0.103 62.225 62.100 0.037 0.000 1.139 90 T CB 0.044 68.922 68.868 0.017 0.000 0.920 90 T HN 0.396 nan 8.240 nan 0.000 0.537 91 I N 4.515 124.832 120.570 -0.422 0.000 2.421 91 I HA 0.206 4.382 4.170 0.010 0.000 0.291 91 I C 1.119 176.992 176.117 -0.406 0.000 1.089 91 I CA -0.086 60.659 61.300 -0.924 0.000 1.354 91 I CB 0.105 37.611 38.000 -0.823 0.000 1.413 91 I HN 0.703 nan 8.210 nan 0.000 0.513 92 T N 1.931 116.334 114.554 -0.253 0.000 2.916 92 T HA 0.257 4.613 4.350 0.010 0.000 0.292 92 T C 0.643 175.390 174.700 0.078 0.000 1.064 92 T CA -0.656 61.435 62.100 -0.016 0.000 1.011 92 T CB 1.408 70.322 68.868 0.078 0.000 1.152 92 T HN 0.460 nan 8.240 nan 0.000 0.510 93 Y N 2.378 122.691 120.300 0.022 0.000 2.097 93 Y HA -0.143 4.413 4.550 0.010 0.000 0.282 93 Y C 2.386 178.350 175.900 0.106 0.000 1.152 93 Y CA 2.637 60.767 58.100 0.049 0.000 1.136 93 Y CB -0.847 37.636 38.460 0.038 0.000 0.975 93 Y HN 0.526 nan 8.280 nan 0.000 0.498 94 V N -0.848 119.115 119.914 0.083 0.000 2.427 94 V HA -0.211 3.915 4.120 0.010 0.000 0.248 94 V C 2.235 178.410 176.094 0.135 0.000 1.051 94 V CA 2.081 64.431 62.300 0.084 0.000 1.048 94 V CB -0.853 31.143 31.823 0.289 0.000 0.666 94 V HN 0.325 nan 8.190 nan 0.000 0.456 95 R N 0.052 120.649 120.500 0.161 0.000 2.115 95 R HA -0.022 4.324 4.340 0.010 0.000 0.226 95 R C 2.418 178.736 176.300 0.030 0.000 1.100 95 R CA 1.308 57.432 56.100 0.040 0.000 0.980 95 R CB -0.333 30.123 30.300 0.261 0.000 0.875 95 R HN 0.555 nan 8.270 nan 0.000 0.445 96 E N 0.718 120.979 120.200 0.102 0.000 2.265 96 E HA -0.158 4.198 4.350 0.010 0.000 0.196 96 E C 1.430 177.987 176.600 -0.072 0.000 0.996 96 E CA 0.859 57.303 56.400 0.075 0.000 0.832 96 E CB 0.140 29.870 29.700 0.051 0.000 0.756 96 E HN 0.142 nan 8.360 nan 0.000 0.491 97 K N 0.237 120.541 120.400 -0.159 0.000 2.365 97 K HA -0.040 4.286 4.320 0.010 0.000 0.199 97 K C 2.021 178.539 176.600 -0.137 0.000 1.045 97 K CA 0.658 56.855 56.287 -0.149 0.000 0.962 97 K CB 0.043 32.449 32.500 -0.157 0.000 0.759 97 K HN 0.218 nan 8.250 nan 0.000 0.469 98 V N -2.494 117.285 119.914 -0.226 0.000 3.562 98 V HA 0.347 4.473 4.120 0.010 0.000 0.270 98 V C 0.771 176.678 176.094 -0.312 0.000 1.418 98 V CA -0.436 61.679 62.300 -0.309 0.000 1.033 98 V CB -0.361 31.106 31.823 -0.593 0.000 0.820 98 V HN 0.107 nan 8.190 nan 0.000 0.441 99 I N -2.801 117.582 120.570 -0.311 0.000 3.174 99 I HA 0.801 4.977 4.170 0.010 0.000 0.313 99 I C -1.467 174.484 176.117 -0.277 0.000 1.155 99 I CA -0.793 60.310 61.300 -0.328 0.000 0.977 99 I CB 2.123 39.835 38.000 -0.480 0.000 1.248 99 I HN -0.205 nan 8.210 nan 0.000 0.453 100 D N 1.247 121.475 120.400 -0.287 0.000 2.272 100 D HA 0.626 5.272 4.640 0.010 0.000 0.247 100 D C -1.356 174.756 176.300 -0.312 0.000 0.990 100 D CA 0.164 54.065 54.000 -0.164 0.000 0.931 100 D CB 1.919 42.672 40.800 -0.077 0.000 1.195 100 D HN 0.352 nan 8.370 nan 0.000 0.477 101 F N 0.009 119.951 119.950 -0.014 0.000 2.563 101 F HA 0.262 4.794 4.527 0.009 0.000 0.316 101 F C 0.966 176.784 175.800 0.031 0.000 1.076 101 F CA -0.903 57.104 58.000 0.012 0.000 0.921 101 F CB 1.583 40.591 39.000 0.014 0.000 1.209 101 F HN 0.160 nan 8.300 nan 0.000 0.462 102 S N 1.438 117.290 115.700 0.253 0.000 2.606 102 S HA 0.236 4.712 4.470 0.010 0.000 0.257 102 S C -0.161 174.550 174.600 0.185 0.000 1.327 102 S CA -0.943 57.374 58.200 0.194 0.000 0.984 102 S CB 0.443 63.762 63.200 0.198 0.000 0.941 102 S HN 0.695 nan 8.310 nan 0.000 0.576 103 K N 0.036 120.517 120.400 0.135 0.000 2.397 103 K HA 0.250 4.577 4.320 0.010 0.000 0.265 103 K C -2.703 173.965 176.600 0.113 0.000 0.982 103 K CA -1.075 55.270 56.287 0.096 0.000 0.931 103 K CB -0.769 31.777 32.500 0.077 0.000 0.943 103 K HN 0.313 nan 8.250 nan 0.000 0.501 104 P HA -0.023 nan 4.420 nan 0.000 0.271 104 P C -0.355 176.981 177.300 0.060 0.000 1.216 104 P CA -0.257 62.822 63.100 -0.035 0.000 0.776 104 P CB 0.122 31.733 31.700 -0.150 0.000 0.881 105 F N -0.079 119.942 119.950 0.118 0.000 2.754 105 F HA 0.433 4.966 4.527 0.010 0.000 0.297 105 F C 0.486 176.360 175.800 0.123 0.000 1.122 105 F CA 0.020 58.109 58.000 0.148 0.000 1.400 105 F CB -0.010 39.124 39.000 0.223 0.000 1.117 105 F HN 0.028 nan 8.300 nan 0.000 0.587 106 M N 0.569 119.955 119.600 -0.357 0.000 2.433 106 M HA 0.315 4.801 4.480 0.010 0.000 0.290 106 M C -1.092 174.957 176.300 -0.418 0.000 1.173 106 M CA -0.447 54.667 55.300 -0.309 0.000 0.905 106 M CB 2.691 35.054 32.600 -0.394 0.000 1.692 106 M HN -0.068 nan 8.290 nan 0.000 0.462 107 T N 4.029 118.394 114.554 -0.317 0.000 2.841 107 T HA 0.898 5.254 4.350 0.010 0.000 0.283 107 T C -1.062 173.451 174.700 -0.311 0.000 1.000 107 T CA -0.489 61.423 62.100 -0.313 0.000 0.977 107 T CB 0.756 69.505 68.868 -0.197 0.000 0.979 107 T HN 0.660 nan 8.240 nan 0.000 0.446 108 L N 2.526 123.547 121.223 -0.338 0.000 2.786 108 L HA 1.103 5.449 4.340 0.010 0.000 0.259 108 L C -0.090 176.631 176.870 -0.248 0.000 1.099 108 L CA -0.991 53.670 54.840 -0.298 0.000 0.995 108 L CB 1.033 42.851 42.059 -0.401 0.000 1.580 108 L HN 0.812 nan 8.230 nan 0.000 0.373 109 G N -0.698 107.976 108.800 -0.210 0.000 2.570 109 G HA2 0.576 4.543 3.960 0.010 0.000 0.310 109 G HA3 0.576 4.543 3.960 0.010 0.000 0.310 109 G C -1.914 172.869 174.900 -0.196 0.000 1.266 109 G CA -0.845 44.122 45.100 -0.221 0.000 0.825 109 G HN 0.612 nan 8.290 nan 0.000 0.483 110 I N 0.821 121.236 120.570 -0.257 0.000 2.428 110 I HA 0.614 4.790 4.170 0.010 0.000 0.296 110 I C 0.513 176.554 176.117 -0.128 0.000 0.985 110 I CA -0.264 60.919 61.300 -0.194 0.000 1.260 110 I CB 1.818 39.618 38.000 -0.333 0.000 1.389 110 I HN 0.491 nan 8.210 nan 0.000 0.484 111 S N 5.124 120.798 115.700 -0.044 0.000 2.903 111 S HA 0.686 5.162 4.470 0.010 0.000 0.314 111 S C -1.071 173.539 174.600 0.016 0.000 1.177 111 S CA -0.602 57.587 58.200 -0.018 0.000 0.859 111 S CB 1.226 64.419 63.200 -0.012 0.000 1.265 111 S HN 0.380 nan 8.310 nan 0.000 0.584 112 I N 2.219 122.798 120.570 0.015 0.000 2.433 112 I HA 0.474 4.650 4.170 0.010 0.000 0.292 112 I C -1.103 175.048 176.117 0.056 0.000 1.001 112 I CA -0.704 60.602 61.300 0.011 0.000 1.119 112 I CB 1.785 39.761 38.000 -0.040 0.000 1.289 112 I HN 0.404 nan 8.210 nan 0.000 0.438 113 L N 8.188 129.460 121.223 0.081 0.000 2.272 113 L HA 0.553 4.899 4.340 0.010 0.000 0.289 113 L C -1.334 175.660 176.870 0.208 0.000 1.032 113 L CA 0.073 54.992 54.840 0.131 0.000 0.810 113 L CB 0.677 42.817 42.059 0.135 0.000 1.205 113 L HN 0.499 nan 8.230 nan 0.000 0.422 114 Y N 3.825 124.140 120.300 0.025 0.000 2.705 114 Y HA 0.529 5.085 4.550 0.010 0.000 0.332 114 Y C -0.478 175.441 175.900 0.031 0.000 1.221 114 Y CA -1.382 56.730 58.100 0.021 0.000 1.059 114 Y CB 1.338 39.793 38.460 -0.009 0.000 1.298 114 Y HN 0.581 nan 8.280 nan 0.000 0.459 115 R N 2.301 122.457 120.500 -0.574 0.000 2.694 115 R HA 0.241 4.587 4.340 0.010 0.000 0.268 115 R C -0.500 175.625 176.300 -0.292 0.000 1.061 115 R CA -0.377 55.468 56.100 -0.425 0.000 1.133 115 R CB 0.532 30.526 30.300 -0.510 0.000 1.020 115 R HN 0.563 nan 8.270 nan 0.000 0.475 116 K N -0.069 120.245 120.400 -0.144 0.000 2.180 116 K HA 0.147 4.473 4.320 0.010 0.000 0.251 116 K C 0.784 177.335 176.600 -0.083 0.000 1.014 116 K CA 0.668 56.910 56.287 -0.074 0.000 0.913 116 K CB 0.718 33.193 32.500 -0.041 0.000 1.008 116 K HN 0.840 nan 8.250 nan 0.000 0.490 117 G N 0.605 109.383 108.800 -0.036 0.000 2.141 117 G HA2 -0.254 3.712 3.960 0.010 0.000 0.242 117 G HA3 -0.254 3.712 3.960 0.010 0.000 0.242 117 G C 0.140 175.033 174.900 -0.011 0.000 0.982 117 G CA 0.516 45.602 45.100 -0.024 0.000 0.662 117 G HN 0.737 nan 8.290 nan 0.000 0.527 118 T N -2.521 112.038 114.554 0.008 0.000 2.949 118 T HA 0.766 5.122 4.350 0.010 0.000 0.287 118 T C -0.984 173.760 174.700 0.073 0.000 1.034 118 T CA -0.682 61.452 62.100 0.057 0.000 1.018 118 T CB 2.395 71.348 68.868 0.142 0.000 1.135 118 T HN -0.038 nan 8.240 nan 0.000 0.532 119 P HA 0.323 nan 4.420 nan 0.000 0.249 119 P C -0.033 177.294 177.300 0.046 0.000 1.229 119 P CA -0.222 62.908 63.100 0.049 0.000 0.788 119 P CB -0.001 31.719 31.700 0.034 0.000 1.072 120 I N 1.078 121.694 120.570 0.078 0.000 2.533 120 I HA 0.029 4.205 4.170 0.010 0.000 0.284 120 I C 0.690 176.821 176.117 0.024 0.000 1.109 120 I CA 0.617 61.931 61.300 0.023 0.000 1.412 120 I CB 0.508 38.499 38.000 -0.015 0.000 1.396 120 I HN -0.103 nan 8.210 nan 0.000 0.543 121 D N 2.559 122.952 120.400 -0.012 0.000 2.520 121 D HA 0.152 4.798 4.640 0.010 0.000 0.223 121 D C 0.079 176.370 176.300 -0.016 0.000 1.186 121 D CA 0.224 54.223 54.000 -0.003 0.000 0.821 121 D CB 0.807 41.608 40.800 0.001 0.000 1.072 121 D HN 0.505 nan 8.370 nan 0.000 0.518 122 S N -1.747 113.928 115.700 -0.043 0.000 2.627 122 S HA 0.550 5.026 4.470 0.010 0.000 0.268 122 S C 0.197 174.753 174.600 -0.074 0.000 1.130 122 S CA 0.008 58.185 58.200 -0.037 0.000 0.819 122 S CB 0.422 63.612 63.200 -0.016 0.000 1.100 122 S HN -0.053 nan 8.310 nan 0.000 0.465 123 A N 1.372 124.176 122.820 -0.026 0.000 1.933 123 A HA -0.048 4.278 4.320 0.010 0.000 0.218 123 A C 1.427 178.970 177.584 -0.068 0.000 1.175 123 A CA 2.418 54.437 52.037 -0.031 0.000 0.628 123 A CB -1.074 18.034 19.000 0.179 0.000 0.814 123 A HN 0.810 nan 8.150 nan 0.000 0.444 124 D N 0.455 120.841 120.400 -0.024 0.000 2.133 124 D HA -0.146 4.500 4.640 0.010 0.000 0.195 124 D C 1.329 177.573 176.300 -0.093 0.000 0.997 124 D CA 1.535 55.506 54.000 -0.049 0.000 0.840 124 D CB -0.394 40.386 40.800 -0.034 0.000 0.947 124 D HN 0.403 nan 8.370 nan 0.000 0.452 125 D N -0.162 120.174 120.400 -0.107 0.000 2.144 125 D HA -0.071 4.575 4.640 0.010 0.000 0.199 125 D C 2.323 178.504 176.300 -0.198 0.000 0.984 125 D CA 0.358 54.285 54.000 -0.121 0.000 0.834 125 D CB -0.211 40.528 40.800 -0.102 0.000 0.955 125 D HN 0.244 nan 8.370 nan 0.000 0.465 126 L N 0.524 121.558 121.223 -0.315 0.000 2.044 126 L HA -0.077 4.269 4.340 0.010 0.000 0.205 126 L C 2.491 179.059 176.870 -0.502 0.000 1.075 126 L CA 1.004 55.519 54.840 -0.542 0.000 0.747 126 L CB -0.394 41.108 42.059 -0.927 0.000 0.903 126 L HN -0.034 nan 8.230 nan 0.000 0.435 127 A N 0.960 123.560 122.820 -0.366 0.000 2.019 127 A HA -0.209 4.117 4.320 0.010 0.000 0.219 127 A C 2.101 179.651 177.584 -0.056 0.000 1.164 127 A CA 1.795 53.741 52.037 -0.152 0.000 0.644 127 A CB -0.441 18.534 19.000 -0.041 0.000 0.805 127 A HN 0.553 nan 8.150 nan 0.000 0.449 128 K N -0.482 119.872 120.400 -0.077 0.000 2.417 128 K HA 0.131 4.457 4.320 0.010 0.000 0.196 128 K C 0.055 176.638 176.600 -0.028 0.000 1.023 128 K CA 0.150 56.416 56.287 -0.035 0.000 1.122 128 K CB -0.024 32.454 32.500 -0.035 0.000 0.850 128 K HN 0.608 nan 8.250 nan 0.000 0.521 129 Q N -0.628 119.144 119.800 -0.047 0.000 2.544 129 Q HA 0.332 4.679 4.340 0.010 0.000 0.291 129 Q C 0.031 176.014 176.000 -0.029 0.000 1.068 129 Q CA -0.808 54.977 55.803 -0.030 0.000 0.785 129 Q CB 1.567 30.278 28.738 -0.045 0.000 1.481 129 Q HN 0.052 nan 8.270 nan 0.000 0.430 130 T N -4.069 110.493 114.554 0.014 0.000 3.041 130 T HA 0.235 4.591 4.350 0.010 0.000 0.276 130 T C 1.098 175.852 174.700 0.090 0.000 0.948 130 T CA 0.093 62.231 62.100 0.062 0.000 0.885 130 T CB 0.068 69.059 68.868 0.205 0.000 1.175 130 T HN 0.586 nan 8.240 nan 0.000 0.529 131 K N 1.370 121.804 120.400 0.056 0.000 2.026 131 K HA 0.098 4.424 4.320 0.010 0.000 0.208 131 K C 0.275 176.926 176.600 0.085 0.000 1.048 131 K CA 0.935 57.264 56.287 0.071 0.000 0.929 131 K CB -0.294 32.238 32.500 0.055 0.000 0.713 131 K HN 0.445 nan 8.250 nan 0.000 0.439 132 I N 2.721 123.320 120.570 0.048 0.000 2.352 132 I HA 0.041 4.217 4.170 0.010 0.000 0.290 132 I C 0.038 176.181 176.117 0.044 0.000 1.036 132 I CA -0.416 60.917 61.300 0.056 0.000 1.336 132 I CB 1.197 39.172 38.000 -0.043 0.000 1.407 132 I HN 0.134 nan 8.210 nan 0.000 0.497 133 E N 6.586 126.872 120.200 0.143 0.000 2.354 133 E HA 0.253 4.609 4.350 0.010 0.000 0.269 133 E C -1.213 175.390 176.600 0.005 0.000 1.036 133 E CA -0.051 56.469 56.400 0.200 0.000 0.876 133 E CB 1.445 31.388 29.700 0.404 0.000 1.009 133 E HN 0.496 nan 8.360 nan 0.000 0.416 134 Y N -1.283 118.940 120.300 -0.128 0.000 2.571 134 Y HA 0.746 5.302 4.550 0.010 0.000 0.341 134 Y C -0.087 175.720 175.900 -0.155 0.000 1.076 134 Y CA -0.920 56.896 58.100 -0.473 0.000 1.029 134 Y CB 1.550 39.719 38.460 -0.485 0.000 1.308 134 Y HN 0.559 nan 8.280 nan 0.000 0.461 135 G N 0.141 108.865 108.800 -0.126 0.000 2.494 135 G HA2 0.796 4.762 3.960 0.010 0.000 0.308 135 G HA3 0.796 4.762 3.960 0.010 0.000 0.308 135 G C -1.989 172.982 174.900 0.118 0.000 1.263 135 G CA -0.422 44.734 45.100 0.093 0.000 0.840 135 G HN 1.436 nan 8.290 nan 0.000 0.479 136 A N -1.490 121.446 122.820 0.194 0.000 2.602 136 A HA 0.757 5.084 4.320 0.010 0.000 0.290 136 A C -0.930 176.774 177.584 0.201 0.000 1.114 136 A CA -0.436 51.716 52.037 0.191 0.000 0.683 136 A CB 1.146 20.264 19.000 0.197 0.000 1.281 136 A HN 1.552 nan 8.150 nan 0.000 0.416 137 V N 1.817 121.835 119.914 0.174 0.000 2.479 137 V HA 0.164 4.291 4.120 0.010 0.000 0.281 137 V C 1.079 177.259 176.094 0.143 0.000 1.031 137 V CA 0.138 62.523 62.300 0.143 0.000 1.038 137 V CB 0.412 32.307 31.823 0.120 0.000 0.981 137 V HN 0.841 nan 8.190 nan 0.000 0.478 138 R N 4.482 125.060 120.500 0.130 0.000 2.522 138 R HA 0.048 4.394 4.340 0.010 0.000 0.284 138 R C 0.451 176.818 176.300 0.112 0.000 1.032 138 R CA 0.359 56.541 56.100 0.136 0.000 1.049 138 R CB -0.002 30.364 30.300 0.110 0.000 0.956 138 R HN 0.899 nan 8.270 nan 0.000 0.422 139 D N 0.817 121.287 120.400 0.117 0.000 2.911 139 D HA -0.142 4.504 4.640 0.010 0.000 0.199 139 D C 0.259 176.601 176.300 0.071 0.000 1.041 139 D CA 1.627 55.676 54.000 0.083 0.000 1.013 139 D CB -1.329 39.511 40.800 0.068 0.000 1.093 139 D HN 0.746 nan 8.370 nan 0.000 0.431 140 G N -0.609 108.242 108.800 0.085 0.000 2.588 140 G HA2 0.387 4.353 3.960 0.010 0.000 0.281 140 G HA3 0.387 4.353 3.960 0.010 0.000 0.281 140 G C 1.186 176.124 174.900 0.062 0.000 1.236 140 G CA 0.467 45.607 45.100 0.068 0.000 0.969 140 G HN 0.062 nan 8.290 nan 0.000 0.504 141 S N -0.788 114.934 115.700 0.035 0.000 2.359 141 S HA -0.154 4.322 4.470 0.010 0.000 0.224 141 S C 2.591 177.239 174.600 0.080 0.000 1.035 141 S CA 1.989 60.207 58.200 0.029 0.000 1.018 141 S CB -0.393 62.797 63.200 -0.018 0.000 0.876 141 S HN 0.634 nan 8.310 nan 0.000 0.448 142 T N 2.205 116.826 114.554 0.111 0.000 2.777 142 T HA 0.017 4.373 4.350 0.010 0.000 0.266 142 T C 1.781 176.691 174.700 0.350 0.000 1.040 142 T CA 1.036 63.257 62.100 0.202 0.000 1.141 142 T CB -0.266 68.721 68.868 0.198 0.000 0.868 142 T HN 0.285 nan 8.240 nan 0.000 0.444 143 M N 0.980 120.737 119.600 0.261 0.000 2.117 143 M HA -0.151 4.335 4.480 0.010 0.000 0.262 143 M C 2.181 178.524 176.300 0.072 0.000 1.065 143 M CA 1.583 57.039 55.300 0.260 0.000 1.114 143 M CB -0.624 32.114 32.600 0.229 0.000 1.361 143 M HN 0.216 nan 8.290 nan 0.000 0.408 144 T N 0.664 115.241 114.554 0.038 0.000 2.720 144 T HA -0.202 4.154 4.350 0.010 0.000 0.268 144 T C 1.348 175.990 174.700 -0.097 0.000 1.037 144 T CA 1.775 63.835 62.100 -0.065 0.000 1.144 144 T CB -0.655 68.203 68.868 -0.017 0.000 0.864 144 T HN 0.506 nan 8.240 nan 0.000 0.444 145 F N 1.139 121.005 119.950 -0.139 0.000 2.091 145 F HA -0.148 4.386 4.527 0.011 0.000 0.299 145 F C 1.756 177.362 175.800 -0.324 0.000 1.103 145 F CA 1.337 59.193 58.000 -0.240 0.000 1.228 145 F CB -0.551 38.263 39.000 -0.311 0.000 0.984 145 F HN 0.114 nan 8.300 nan 0.000 0.477 146 F N 0.701 120.551 119.950 -0.166 0.000 2.186 146 F HA -0.127 4.406 4.527 0.010 0.000 0.299 146 F C 2.565 178.004 175.800 -0.602 0.000 1.090 146 F CA 1.735 59.599 58.000 -0.227 0.000 1.307 146 F CB -0.634 38.470 39.000 0.173 0.000 1.019 146 F HN -0.104 nan 8.300 nan 0.000 0.489 147 K N 0.946 120.809 120.400 -0.896 0.000 2.148 147 K HA -0.157 4.170 4.320 0.010 0.000 0.204 147 K C 1.439 177.623 176.600 -0.693 0.000 1.050 147 K CA 1.324 56.723 56.287 -1.480 0.000 0.942 147 K CB -0.068 31.649 32.500 -1.305 0.000 0.724 147 K HN 0.244 nan 8.250 nan 0.000 0.446 148 K N 0.474 120.578 120.400 -0.495 0.000 2.404 148 K HA 0.064 4.390 4.320 0.010 0.000 0.194 148 K C 0.562 176.956 176.600 -0.344 0.000 1.023 148 K CA -0.226 55.858 56.287 -0.338 0.000 1.094 148 K CB 0.623 32.968 32.500 -0.259 0.000 0.841 148 K HN -0.064 nan 8.250 nan 0.000 0.523 149 S N 1.071 116.501 115.700 -0.449 0.000 2.564 149 S HA 0.097 4.573 4.470 0.010 0.000 0.278 149 S C 0.695 175.183 174.600 -0.186 0.000 1.333 149 S CA -0.208 57.734 58.200 -0.431 0.000 1.048 149 S CB 0.731 63.584 63.200 -0.578 0.000 0.900 149 S HN 0.145 nan 8.310 nan 0.000 0.505 150 K N 3.022 123.339 120.400 -0.139 0.000 2.354 150 K HA 0.277 4.603 4.320 0.010 0.000 0.194 150 K C -0.021 176.549 176.600 -0.050 0.000 1.038 150 K CA 0.084 56.328 56.287 -0.072 0.000 1.052 150 K CB 0.129 32.589 32.500 -0.067 0.000 0.861 150 K HN 0.581 nan 8.250 nan 0.000 0.535 151 I N 1.474 122.012 120.570 -0.053 0.000 2.618 151 I HA -0.117 4.060 4.170 0.010 0.000 0.284 151 I C 1.823 177.875 176.117 -0.107 0.000 1.146 151 I CA 0.002 61.250 61.300 -0.086 0.000 1.425 151 I CB 1.340 39.284 38.000 -0.094 0.000 1.383 151 I HN 0.094 nan 8.210 nan 0.000 0.562 152 S N 3.630 119.258 115.700 -0.120 0.000 2.359 152 S HA -0.238 4.238 4.470 0.010 0.000 0.223 152 S C 2.111 176.673 174.600 -0.063 0.000 1.039 152 S CA 2.478 60.636 58.200 -0.071 0.000 1.042 152 S CB -0.232 62.926 63.200 -0.070 0.000 0.915 152 S HN 0.924 nan 8.310 nan 0.000 0.439 153 T N -1.390 113.047 114.554 -0.195 0.000 2.951 153 T HA 0.005 4.362 4.350 0.010 0.000 0.268 153 T C 1.573 176.330 174.700 0.095 0.000 1.073 153 T CA 0.986 63.018 62.100 -0.113 0.000 1.134 153 T CB -0.657 68.089 68.868 -0.203 0.000 0.884 153 T HN 0.686 nan 8.240 nan 0.000 0.479 154 Y N 1.127 121.537 120.300 0.184 0.000 2.337 154 Y HA 0.192 4.749 4.550 0.010 0.000 0.293 154 Y C 2.809 178.925 175.900 0.360 0.000 1.123 154 Y CA 0.436 58.732 58.100 0.327 0.000 1.201 154 Y CB -0.073 38.447 38.460 0.100 0.000 1.011 154 Y HN 0.290 nan 8.280 nan 0.000 0.545 155 E N 0.967 121.356 120.200 0.315 0.000 2.077 155 E HA -0.238 4.118 4.350 0.010 0.000 0.193 155 E C 2.050 178.837 176.600 0.311 0.000 0.989 155 E CA 1.169 57.741 56.400 0.288 0.000 0.800 155 E CB -0.069 29.724 29.700 0.154 0.000 0.746 155 E HN 0.326 nan 8.360 nan 0.000 0.452 156 K N 0.504 121.050 120.400 0.244 0.000 2.057 156 K HA -0.140 4.186 4.320 0.010 0.000 0.207 156 K C 2.071 178.852 176.600 0.301 0.000 1.049 156 K CA 1.256 57.673 56.287 0.217 0.000 0.931 156 K CB 0.022 32.610 32.500 0.148 0.000 0.714 156 K HN 0.068 nan 8.250 nan 0.000 0.440 157 M N -0.466 119.371 119.600 0.396 0.000 2.254 157 M HA -0.142 4.344 4.480 0.010 0.000 0.265 157 M C 1.943 178.505 176.300 0.437 0.000 1.066 157 M CA 1.170 56.758 55.300 0.481 0.000 1.123 157 M CB -0.286 32.580 32.600 0.443 0.000 1.388 157 M HN 0.391 nan 8.290 nan 0.000 0.425 158 W N 1.062 122.543 121.300 0.302 0.000 2.363 158 W HA -0.174 4.492 4.660 0.010 0.000 0.296 158 W C 2.072 178.675 176.519 0.141 0.000 1.212 158 W CA 1.513 58.987 57.345 0.215 0.000 1.260 158 W CB -0.036 29.569 29.460 0.242 0.000 1.131 158 W HN 0.217 nan 8.180 nan 0.000 0.530 159 A N 0.279 123.120 122.820 0.036 0.000 1.930 159 A HA -0.224 4.102 4.320 0.010 0.000 0.217 159 A C 1.817 179.299 177.584 -0.169 0.000 1.175 159 A CA 1.509 53.470 52.037 -0.127 0.000 0.627 159 A CB -1.488 17.529 19.000 0.028 0.000 0.815 159 A HN 0.434 nan 8.150 nan 0.000 0.443 160 F N 0.340 120.188 119.950 -0.169 0.000 2.075 160 F HA -0.183 4.350 4.527 0.010 0.000 0.297 160 F C 2.348 177.915 175.800 -0.388 0.000 1.113 160 F CA 2.183 60.030 58.000 -0.254 0.000 1.218 160 F CB -0.247 38.593 39.000 -0.267 0.000 0.984 160 F HN 0.140 nan 8.300 nan 0.000 0.472 161 M N -0.082 119.396 119.600 -0.203 0.000 2.202 161 M HA -0.193 4.293 4.480 0.010 0.000 0.262 161 M C 2.088 178.046 176.300 -0.569 0.000 1.063 161 M CA 1.984 57.087 55.300 -0.328 0.000 1.097 161 M CB -0.599 31.907 32.600 -0.156 0.000 1.382 161 M HN 0.372 nan 8.290 nan 0.000 0.413 162 S N -0.780 114.411 115.700 -0.847 0.000 2.548 162 S HA 0.071 4.547 4.470 0.010 0.000 0.215 162 S C 0.984 175.292 174.600 -0.486 0.000 0.976 162 S CA -0.149 57.574 58.200 -0.796 0.000 0.908 162 S CB -0.480 62.005 63.200 -1.192 0.000 0.781 162 S HN 0.450 nan 8.310 nan 0.000 0.519 163 S N 1.644 117.058 115.700 -0.477 0.000 2.589 163 S HA 0.355 4.831 4.470 0.010 0.000 0.265 163 S C 0.300 174.702 174.600 -0.329 0.000 1.342 163 S CA -0.563 57.413 58.200 -0.373 0.000 1.005 163 S CB -0.146 62.798 63.200 -0.426 0.000 0.909 163 S HN 0.528 nan 8.310 nan 0.000 0.555 164 R N 1.190 121.545 120.500 -0.242 0.000 3.267 164 R HA -0.179 4.167 4.340 0.010 0.000 0.254 164 R C -0.007 176.193 176.300 -0.167 0.000 0.993 164 R CA 0.756 56.738 56.100 -0.197 0.000 0.670 164 R CB -2.670 27.490 30.300 -0.233 0.000 1.125 164 R HN 0.867 nan 8.270 nan 0.000 0.434 165 Q N -0.693 119.023 119.800 -0.141 0.000 2.480 165 Q HA -0.345 4.002 4.340 0.010 0.000 0.265 165 Q C -0.389 175.542 176.000 -0.116 0.000 1.072 165 Q CA 1.428 57.167 55.803 -0.107 0.000 1.018 165 Q CB -0.948 27.743 28.738 -0.077 0.000 1.433 165 Q HN 0.746 nan 8.270 nan 0.000 0.513 166 Q N -2.670 117.026 119.800 -0.173 0.000 2.494 166 Q HA -0.265 4.081 4.340 0.010 0.000 0.272 166 Q C 0.417 176.340 176.000 -0.129 0.000 1.145 166 Q CA 0.662 56.361 55.803 -0.174 0.000 0.943 166 Q CB -1.821 26.854 28.738 -0.104 0.000 1.338 166 Q HN 0.442 nan 8.270 nan 0.000 0.492 167 S N -0.579 115.033 115.700 -0.148 0.000 2.474 167 S HA -0.036 4.440 4.470 0.010 0.000 0.235 167 S C 1.748 176.297 174.600 -0.085 0.000 0.997 167 S CA 0.905 59.039 58.200 -0.110 0.000 0.949 167 S CB 0.095 63.225 63.200 -0.117 0.000 0.766 167 S HN 0.633 nan 8.310 nan 0.000 0.517 168 A N 0.554 123.313 122.820 -0.101 0.000 2.208 168 A HA 0.316 4.642 4.320 0.010 0.000 0.209 168 A C 0.771 178.437 177.584 0.138 0.000 1.161 168 A CA 0.164 52.229 52.037 0.046 0.000 0.782 168 A CB -0.147 18.843 19.000 -0.017 0.000 0.816 168 A HN 0.381 nan 8.150 nan 0.000 0.477 169 L N 0.232 121.484 121.223 0.049 0.000 2.439 169 L HA 0.493 4.839 4.340 0.010 0.000 0.259 169 L C 0.159 177.070 176.870 0.069 0.000 1.129 169 L CA -0.778 54.124 54.840 0.103 0.000 0.803 169 L CB 1.319 43.432 42.059 0.090 0.000 1.161 169 L HN 0.198 nan 8.230 nan 0.000 0.462 170 V N -1.376 118.595 119.914 0.094 0.000 3.074 170 V HA 0.402 4.528 4.120 0.010 0.000 0.314 170 V C 0.463 176.591 176.094 0.058 0.000 1.117 170 V CA -0.873 61.452 62.300 0.043 0.000 1.014 170 V CB 1.869 33.713 31.823 0.034 0.000 1.057 170 V HN 0.762 nan 8.190 nan 0.000 0.438 171 K N 1.216 121.638 120.400 0.037 0.000 2.116 171 K HA 0.048 4.374 4.320 0.010 0.000 0.203 171 K C 0.422 177.056 176.600 0.055 0.000 1.052 171 K CA 1.599 57.911 56.287 0.043 0.000 0.952 171 K CB 0.086 32.602 32.500 0.028 0.000 0.729 171 K HN 1.044 nan 8.250 nan 0.000 0.446 172 N N -2.976 115.759 118.700 0.058 0.000 3.020 172 N HA 0.097 4.843 4.740 0.010 0.000 0.248 172 N C -0.263 175.294 175.510 0.078 0.000 1.480 172 N CA -0.663 52.427 53.050 0.067 0.000 0.874 172 N CB 1.115 39.636 38.487 0.057 0.000 1.433 172 N HN -0.273 nan 8.380 nan 0.000 0.530 173 S N -0.749 115.002 115.700 0.084 0.000 2.428 173 S HA -0.065 4.412 4.470 0.010 0.000 0.230 173 S C 0.606 175.262 174.600 0.094 0.000 1.014 173 S CA 0.759 59.019 58.200 0.100 0.000 0.957 173 S CB -0.419 62.845 63.200 0.106 0.000 0.784 173 S HN 0.566 nan 8.310 nan 0.000 0.499 174 D N 1.654 122.100 120.400 0.077 0.000 2.117 174 D HA -0.109 4.537 4.640 0.010 0.000 0.197 174 D C 1.789 178.123 176.300 0.056 0.000 0.987 174 D CA 1.017 55.058 54.000 0.068 0.000 0.829 174 D CB -0.144 40.691 40.800 0.057 0.000 0.961 174 D HN 0.526 nan 8.370 nan 0.000 0.460 175 E N 0.590 120.816 120.200 0.045 0.000 2.106 175 E HA -0.082 4.274 4.350 0.010 0.000 0.192 175 E C 2.244 178.855 176.600 0.019 0.000 0.984 175 E CA 0.714 57.127 56.400 0.020 0.000 0.806 175 E CB -0.175 29.529 29.700 0.006 0.000 0.750 175 E HN 0.232 nan 8.360 nan 0.000 0.458 176 G N 1.622 110.459 108.800 0.062 0.000 2.446 176 G HA2 -0.262 3.704 3.960 0.010 0.000 0.217 176 G HA3 -0.262 3.704 3.960 0.010 0.000 0.217 176 G C 1.611 176.603 174.900 0.154 0.000 1.168 176 G CA 0.765 45.939 45.100 0.124 0.000 0.771 176 G HN 0.116 nan 8.290 nan 0.000 0.551 177 I N 0.323 120.970 120.570 0.129 0.000 2.179 177 I HA -0.188 3.989 4.170 0.010 0.000 0.242 177 I C 3.009 179.185 176.117 0.098 0.000 1.088 177 I CA 1.035 62.411 61.300 0.125 0.000 1.357 177 I CB -0.176 37.888 38.000 0.108 0.000 1.051 177 I HN 0.117 nan 8.210 nan 0.000 0.409 178 Q N 0.349 120.187 119.800 0.064 0.000 2.124 178 Q HA -0.205 4.141 4.340 0.010 0.000 0.202 178 Q C 2.255 178.273 176.000 0.030 0.000 0.977 178 Q CA 1.327 57.155 55.803 0.041 0.000 0.850 178 Q CB -0.510 28.242 28.738 0.023 0.000 0.901 178 Q HN 0.485 nan 8.270 nan 0.000 0.429 179 R N 0.334 120.833 120.500 -0.002 0.000 2.081 179 R HA -0.105 4.241 4.340 0.010 0.000 0.235 179 R C 2.206 178.564 176.300 0.097 0.000 1.131 179 R CA 1.119 57.176 56.100 -0.072 0.000 0.960 179 R CB -0.002 30.079 30.300 -0.365 0.000 0.856 179 R HN 0.066 nan 8.270 nan 0.000 0.436 180 V N 1.147 121.206 119.914 0.241 0.000 2.343 180 V HA -0.244 3.883 4.120 0.010 0.000 0.247 180 V C 2.254 178.441 176.094 0.155 0.000 1.051 180 V CA 1.639 64.121 62.300 0.303 0.000 1.036 180 V CB -0.343 31.647 31.823 0.278 0.000 0.654 180 V HN 0.339 nan 8.190 nan 0.000 0.451 181 L N -0.555 120.727 121.223 0.098 0.000 2.156 181 L HA -0.105 4.242 4.340 0.010 0.000 0.208 181 L C 2.368 179.262 176.870 0.040 0.000 1.095 181 L CA 1.664 56.534 54.840 0.051 0.000 0.770 181 L CB -0.558 41.525 42.059 0.040 0.000 0.914 181 L HN 0.321 nan 8.230 nan 0.000 0.439 182 T N -2.143 112.438 114.554 0.045 0.000 3.015 182 T HA 0.051 4.407 4.350 0.010 0.000 0.250 182 T C 0.751 175.477 174.700 0.043 0.000 1.057 182 T CA 0.804 62.922 62.100 0.031 0.000 1.066 182 T CB 0.170 69.048 68.868 0.016 0.000 0.959 182 T HN 0.462 nan 8.240 nan 0.000 0.488 183 T N -0.764 113.835 114.554 0.074 0.000 2.831 183 T HA 0.495 4.851 4.350 0.010 0.000 0.287 183 T C -1.439 173.364 174.700 0.173 0.000 1.070 183 T CA -0.821 61.339 62.100 0.100 0.000 1.010 183 T CB 1.880 70.795 68.868 0.079 0.000 1.264 183 T HN -0.223 nan 8.240 nan 0.000 0.532 184 D N 0.793 121.311 120.400 0.196 0.000 2.517 184 D HA 0.306 4.952 4.640 0.010 0.000 0.220 184 D C -1.498 175.028 176.300 0.376 0.000 1.158 184 D CA -0.068 54.092 54.000 0.268 0.000 0.992 184 D CB -0.806 40.116 40.800 0.204 0.000 1.058 184 D HN 0.517 nan 8.370 nan 0.000 0.516 185 Y N 1.420 121.890 120.300 0.283 0.000 2.470 185 Y HA 0.576 5.132 4.550 0.010 0.000 0.341 185 Y C -1.526 174.555 175.900 0.302 0.000 1.021 185 Y CA -1.107 57.127 58.100 0.222 0.000 1.025 185 Y CB 1.618 40.170 38.460 0.153 0.000 1.266 185 Y HN 0.241 nan 8.280 nan 0.000 0.448 186 A N 5.636 128.224 122.820 -0.387 0.000 2.318 186 A HA 0.683 5.009 4.320 0.010 0.000 0.324 186 A C -2.143 175.110 177.584 -0.550 0.000 1.170 186 A CA -0.669 51.179 52.037 -0.315 0.000 0.810 186 A CB 1.101 19.808 19.000 -0.489 0.000 1.198 186 A HN 0.732 nan 8.150 nan 0.000 0.484 187 L N 3.422 124.547 121.223 -0.164 0.000 2.296 187 L HA 0.486 4.832 4.340 0.010 0.000 0.286 187 L C -0.924 175.952 176.870 0.010 0.000 1.023 187 L CA -0.453 54.369 54.840 -0.031 0.000 0.812 187 L CB 1.066 43.247 42.059 0.203 0.000 1.223 187 L HN 0.562 nan 8.230 nan 0.000 0.421 188 L N 6.560 127.793 121.223 0.015 0.000 2.290 188 L HA 0.498 4.844 4.340 0.010 0.000 0.284 188 L C -0.086 176.854 176.870 0.116 0.000 1.078 188 L CA 0.222 55.100 54.840 0.063 0.000 0.815 188 L CB 0.986 43.078 42.059 0.055 0.000 1.162 188 L HN 0.861 nan 8.230 nan 0.000 0.435 189 M N 1.751 121.414 119.600 0.104 0.000 2.732 189 M HA 0.271 4.757 4.480 0.010 0.000 0.272 189 M C -0.932 175.411 176.300 0.071 0.000 1.203 189 M CA -0.688 54.674 55.300 0.104 0.000 0.841 189 M CB 2.520 35.192 32.600 0.121 0.000 1.685 189 M HN 0.535 nan 8.290 nan 0.000 0.492 190 E N 0.513 120.755 120.200 0.071 0.000 2.452 190 E HA 0.025 4.381 4.350 0.010 0.000 0.261 190 E C 0.783 177.428 176.600 0.075 0.000 0.987 190 E CA 0.835 57.265 56.400 0.050 0.000 0.926 190 E CB 0.852 30.606 29.700 0.090 0.000 0.934 190 E HN 0.623 nan 8.360 nan 0.000 0.452 191 S N 1.598 117.313 115.700 0.025 0.000 2.399 191 S HA -0.213 4.263 4.470 0.010 0.000 0.231 191 S C 1.831 176.492 174.600 0.101 0.000 1.022 191 S CA 1.507 59.728 58.200 0.034 0.000 0.983 191 S CB -0.575 62.605 63.200 -0.033 0.000 0.803 191 S HN 0.720 nan 8.310 nan 0.000 0.480 192 T N 0.194 114.828 114.554 0.133 0.000 2.821 192 T HA -0.024 4.332 4.350 0.010 0.000 0.267 192 T C 1.994 176.993 174.700 0.500 0.000 1.046 192 T CA 1.474 63.749 62.100 0.291 0.000 1.139 192 T CB -0.896 68.215 68.868 0.405 0.000 0.871 192 T HN 0.411 nan 8.240 nan 0.000 0.454 193 S N 1.507 117.423 115.700 0.359 0.000 2.368 193 S HA 0.130 4.606 4.470 0.010 0.000 0.224 193 S C 2.016 176.795 174.600 0.298 0.000 1.029 193 S CA 0.897 59.284 58.200 0.312 0.000 0.988 193 S CB -0.481 62.848 63.200 0.214 0.000 0.838 193 S HN 0.463 nan 8.310 nan 0.000 0.462 194 I N 1.703 122.411 120.570 0.230 0.000 2.163 194 I HA -0.232 3.944 4.170 0.010 0.000 0.243 194 I C 2.521 178.770 176.117 0.219 0.000 1.085 194 I CA 1.361 62.774 61.300 0.188 0.000 1.347 194 I CB -0.435 37.644 38.000 0.131 0.000 1.044 194 I HN 0.335 nan 8.210 nan 0.000 0.408 195 E N -0.095 120.265 120.200 0.267 0.000 2.085 195 E HA -0.285 4.071 4.350 0.010 0.000 0.194 195 E C 2.097 178.944 176.600 0.412 0.000 0.994 195 E CA 1.545 58.123 56.400 0.297 0.000 0.801 195 E CB -0.237 29.621 29.700 0.263 0.000 0.743 195 E HN 0.465 nan 8.360 nan 0.000 0.453 196 Y N 0.825 121.346 120.300 0.368 0.000 2.181 196 Y HA -0.247 4.309 4.550 0.009 0.000 0.288 196 Y C 2.136 178.077 175.900 0.069 0.000 1.146 196 Y CA 1.178 59.344 58.100 0.109 0.000 1.164 196 Y CB -0.170 38.205 38.460 -0.142 0.000 0.982 196 Y HN -0.158 nan 8.280 nan 0.000 0.515 197 V N -0.333 119.690 119.914 0.182 0.000 2.358 197 V HA -0.295 3.831 4.120 0.010 0.000 0.246 197 V C 2.461 178.578 176.094 0.038 0.000 1.047 197 V CA 2.408 64.763 62.300 0.092 0.000 1.035 197 V CB -1.250 30.659 31.823 0.143 0.000 0.658 197 V HN 0.671 nan 8.190 nan 0.000 0.452 198 T N -2.883 111.714 114.554 0.071 0.000 2.995 198 T HA -0.164 4.192 4.350 0.010 0.000 0.269 198 T C 1.753 176.463 174.700 0.017 0.000 1.091 198 T CA 0.710 62.839 62.100 0.048 0.000 1.128 198 T CB -0.230 68.677 68.868 0.065 0.000 0.891 198 T HN 0.351 nan 8.240 nan 0.000 0.492 199 Q N 1.059 120.861 119.800 0.002 0.000 2.291 199 Q HA 0.062 4.408 4.340 0.010 0.000 0.206 199 Q C 2.029 177.981 176.000 -0.081 0.000 0.976 199 Q CA 1.090 56.872 55.803 -0.035 0.000 0.875 199 Q CB -0.106 28.602 28.738 -0.049 0.000 0.927 199 Q HN 0.624 nan 8.270 nan 0.000 0.450 200 R N -0.390 120.048 120.500 -0.104 0.000 2.365 200 R HA 0.183 4.530 4.340 0.010 0.000 0.223 200 R C -0.006 176.266 176.300 -0.046 0.000 0.899 200 R CA 0.014 56.053 56.100 -0.102 0.000 1.059 200 R CB 0.732 30.934 30.300 -0.163 0.000 1.086 200 R HN 0.051 nan 8.270 nan 0.000 0.522 201 N N 0.574 119.260 118.700 -0.023 0.000 2.609 201 N HA 0.055 4.801 4.740 0.010 0.000 0.268 201 N C 0.190 175.699 175.510 -0.002 0.000 1.106 201 N CA -0.133 52.915 53.050 -0.004 0.000 0.823 201 N CB 1.747 40.241 38.487 0.013 0.000 1.263 201 N HN 0.168 nan 8.380 nan 0.000 0.533 202 C N 0.483 119.779 119.300 -0.006 0.000 2.472 202 C HA 0.147 4.613 4.460 0.010 0.000 0.278 202 C C 1.361 176.348 174.990 -0.007 0.000 1.447 202 C CA 0.078 59.093 59.018 -0.005 0.000 1.773 202 C CB -0.713 27.023 27.740 -0.007 0.000 1.793 202 C HN 0.492 nan 8.230 nan 0.000 0.544 203 N N 0.844 119.539 118.700 -0.009 0.000 2.398 203 N HA 0.292 5.038 4.740 0.010 0.000 0.188 203 N C 0.184 175.678 175.510 -0.027 0.000 1.122 203 N CA 0.420 53.458 53.050 -0.020 0.000 0.866 203 N CB 0.055 38.527 38.487 -0.024 0.000 0.970 203 N HN 0.617 nan 8.380 nan 0.000 0.462 204 L N -0.752 120.467 121.223 -0.006 0.000 2.334 204 L HA 0.512 4.858 4.340 0.010 0.000 0.270 204 L C 0.392 177.275 176.870 0.022 0.000 1.018 204 L CA -0.428 54.416 54.840 0.007 0.000 0.811 204 L CB 2.024 44.105 42.059 0.036 0.000 1.271 204 L HN -0.188 nan 8.230 nan 0.000 0.443 205 T N 0.085 114.662 114.554 0.039 0.000 2.868 205 T HA 0.185 4.541 4.350 0.010 0.000 0.306 205 T C -1.239 173.505 174.700 0.074 0.000 1.224 205 T CA -0.510 61.620 62.100 0.050 0.000 1.012 205 T CB 1.994 70.884 68.868 0.037 0.000 1.221 205 T HN 0.624 nan 8.240 nan 0.000 0.499 206 Q N 3.115 122.953 119.800 0.064 0.000 2.288 206 Q HA 0.403 4.749 4.340 0.010 0.000 0.258 206 Q C -0.766 175.267 176.000 0.055 0.000 0.957 206 Q CA -0.510 55.330 55.803 0.062 0.000 0.919 206 Q CB 0.432 29.199 28.738 0.049 0.000 1.185 206 Q HN 0.499 nan 8.270 nan 0.000 0.408 207 I N 4.066 124.669 120.570 0.056 0.000 2.354 207 I HA 0.447 4.623 4.170 0.010 0.000 0.292 207 I C 0.876 177.003 176.117 0.016 0.000 0.989 207 I CA 0.557 61.884 61.300 0.045 0.000 1.188 207 I CB 0.310 38.340 38.000 0.050 0.000 1.342 207 I HN 0.963 nan 8.210 nan 0.000 0.457 208 G N 4.786 113.592 108.800 0.011 0.000 2.741 208 G HA2 -0.045 3.921 3.960 0.010 0.000 0.222 208 G HA3 -0.045 3.921 3.960 0.010 0.000 0.222 208 G C 0.064 174.963 174.900 -0.002 0.000 1.364 208 G CA -0.324 44.777 45.100 0.002 0.000 0.866 208 G HN 0.983 nan 8.290 nan 0.000 0.555 209 G N -1.459 107.338 108.800 -0.006 0.000 2.695 209 G HA2 0.690 4.656 3.960 0.010 0.000 0.213 209 G HA3 0.690 4.656 3.960 0.010 0.000 0.213 209 G C 0.051 174.930 174.900 -0.034 0.000 1.406 209 G CA -0.666 44.423 45.100 -0.018 0.000 1.049 209 G HN 0.998 nan 8.290 nan 0.000 0.573 210 L N 0.122 121.313 121.223 -0.053 0.000 2.325 210 L HA 0.527 4.873 4.340 0.010 0.000 0.279 210 L C -0.459 176.344 176.870 -0.111 0.000 1.054 210 L CA -0.430 54.353 54.840 -0.093 0.000 0.804 210 L CB 1.627 43.621 42.059 -0.108 0.000 1.200 210 L HN 0.243 nan 8.230 nan 0.000 0.436 211 I N 1.406 121.855 120.570 -0.202 0.000 2.562 211 I HA 0.258 4.434 4.170 0.010 0.000 0.301 211 I C -0.190 175.639 176.117 -0.479 0.000 1.003 211 I CA -0.390 60.713 61.300 -0.328 0.000 1.127 211 I CB 1.643 39.337 38.000 -0.509 0.000 1.304 211 I HN 0.646 nan 8.210 nan 0.000 0.446 212 D N 3.379 123.486 120.400 -0.489 0.000 2.705 212 D HA -0.162 4.484 4.640 0.010 0.000 0.240 212 D C -0.032 176.082 176.300 -0.311 0.000 1.137 212 D CA 0.682 54.376 54.000 -0.511 0.000 0.677 212 D CB -0.497 39.668 40.800 -1.058 0.000 1.049 212 D HN 0.634 nan 8.370 nan 0.000 0.427 213 S N 0.583 116.159 115.700 -0.207 0.000 2.544 213 S HA 0.358 4.834 4.470 0.010 0.000 0.290 213 S C 0.422 174.919 174.600 -0.172 0.000 1.276 213 S CA 0.286 58.379 58.200 -0.178 0.000 1.075 213 S CB 1.347 64.468 63.200 -0.131 0.000 0.849 213 S HN 0.581 nan 8.310 nan 0.000 0.494 214 K N 1.427 121.703 120.400 -0.206 0.000 2.533 214 K HA 0.803 5.130 4.320 0.010 0.000 0.284 214 K C -0.424 176.008 176.600 -0.281 0.000 1.025 214 K CA -1.258 54.904 56.287 -0.209 0.000 0.900 214 K CB 1.267 33.656 32.500 -0.185 0.000 1.519 214 K HN 0.679 nan 8.250 nan 0.000 0.432 215 G N 0.153 108.783 108.800 -0.282 0.000 2.574 215 G HA2 0.547 4.513 3.960 0.010 0.000 0.299 215 G HA3 0.547 4.513 3.960 0.010 0.000 0.299 215 G C -1.752 172.972 174.900 -0.292 0.000 1.298 215 G CA -0.859 44.028 45.100 -0.354 0.000 0.952 215 G HN 0.447 nan 8.290 nan 0.000 0.477 216 Y N -0.027 120.007 120.300 -0.444 0.000 2.330 216 Y HA 0.581 5.136 4.550 0.009 0.000 0.336 216 Y C 0.950 176.504 175.900 -0.576 0.000 1.036 216 Y CA -0.784 56.998 58.100 -0.531 0.000 1.125 216 Y CB 2.300 40.287 38.460 -0.788 0.000 1.194 216 Y HN 0.693 nan 8.280 nan 0.000 0.469 217 G N 1.326 110.161 108.800 0.058 0.000 2.569 217 G HA2 0.509 4.475 3.960 0.010 0.000 0.300 217 G HA3 0.509 4.475 3.960 0.010 0.000 0.300 217 G C -1.473 173.773 174.900 0.576 0.000 1.269 217 G CA -0.780 44.517 45.100 0.329 0.000 0.959 217 G HN 0.410 nan 8.290 nan 0.000 0.478 218 V N 0.673 120.891 119.914 0.506 0.000 2.508 218 V HA 0.482 4.608 4.120 0.010 0.000 0.281 218 V C 1.228 177.400 176.094 0.129 0.000 1.041 218 V CA 0.176 62.643 62.300 0.278 0.000 1.016 218 V CB 0.896 32.817 31.823 0.162 0.000 0.984 218 V HN 0.885 nan 8.190 nan 0.000 0.478 219 G N 3.622 112.399 108.800 -0.037 0.000 2.395 219 G HA2 0.613 4.579 3.960 0.010 0.000 0.283 219 G HA3 0.613 4.579 3.960 0.010 0.000 0.283 219 G C -0.052 174.699 174.900 -0.248 0.000 1.178 219 G CA 0.105 45.007 45.100 -0.329 0.000 0.837 219 G HN 0.866 nan 8.290 nan 0.000 0.518 220 T N -0.233 114.151 114.554 -0.283 0.000 2.883 220 T HA 0.721 5.078 4.350 0.010 0.000 0.296 220 T C -3.126 171.437 174.700 -0.228 0.000 1.117 220 T CA -1.884 60.091 62.100 -0.209 0.000 1.006 220 T CB 2.410 71.207 68.868 -0.119 0.000 1.191 220 T HN 0.255 nan 8.240 nan 0.000 0.508 221 P HA 0.281 nan 4.420 nan 0.000 0.270 221 P C -0.010 177.214 177.300 -0.126 0.000 1.223 221 P CA -0.522 62.472 63.100 -0.177 0.000 0.785 221 P CB 0.202 31.734 31.700 -0.280 0.000 0.923 222 I N 1.330 121.849 120.570 -0.086 0.000 2.752 222 I HA -0.015 4.161 4.170 0.010 0.000 0.289 222 I C 1.675 177.775 176.117 -0.029 0.000 1.197 222 I CA 1.581 62.846 61.300 -0.059 0.000 1.432 222 I CB -0.640 37.332 38.000 -0.047 0.000 1.359 222 I HN 0.757 nan 8.210 nan 0.000 0.571 223 G N 3.867 112.649 108.800 -0.031 0.000 2.199 223 G HA2 -0.292 3.675 3.960 0.010 0.000 0.254 223 G HA3 -0.292 3.675 3.960 0.010 0.000 0.254 223 G C 0.503 175.383 174.900 -0.034 0.000 0.982 223 G CA 0.276 45.363 45.100 -0.022 0.000 0.632 223 G HN 0.712 nan 8.290 nan 0.000 0.529 224 S N 1.627 117.299 115.700 -0.046 0.000 2.537 224 S HA 0.423 4.899 4.470 0.010 0.000 0.286 224 S C 0.114 174.683 174.600 -0.052 0.000 1.299 224 S CA -0.087 58.089 58.200 -0.040 0.000 1.067 224 S CB 1.144 64.335 63.200 -0.015 0.000 0.864 224 S HN 0.235 nan 8.310 nan 0.000 0.494 225 P HA -0.020 nan 4.420 nan 0.000 0.233 225 P C 0.474 177.636 177.300 -0.230 0.000 1.167 225 P CA 0.903 63.889 63.100 -0.191 0.000 0.770 225 P CB -0.101 31.434 31.700 -0.274 0.000 0.837 226 Y N 0.029 120.287 120.300 -0.070 0.000 2.439 226 Y HA -0.029 4.526 4.550 0.008 0.000 0.292 226 Y C 2.922 178.795 175.900 -0.044 0.000 1.130 226 Y CA 0.555 58.613 58.100 -0.071 0.000 1.254 226 Y CB -0.460 37.917 38.460 -0.139 0.000 1.000 226 Y HN -0.148 nan 8.280 nan 0.000 0.554 227 R N 0.929 121.475 120.500 0.078 0.000 2.070 227 R HA -0.179 4.167 4.340 0.010 0.000 0.233 227 R C 1.125 177.464 176.300 0.065 0.000 1.137 227 R CA 2.159 58.295 56.100 0.061 0.000 0.945 227 R CB -0.442 29.877 30.300 0.031 0.000 0.845 227 R HN 0.296 nan 8.270 nan 0.000 0.430 228 D N 0.464 120.887 120.400 0.039 0.000 2.178 228 D HA -0.091 4.555 4.640 0.010 0.000 0.202 228 D C 1.825 178.155 176.300 0.050 0.000 0.974 228 D CA 0.997 55.020 54.000 0.039 0.000 0.841 228 D CB -0.002 40.808 40.800 0.018 0.000 0.953 228 D HN 0.308 nan 8.370 nan 0.000 0.478 229 K N 0.231 120.662 120.400 0.052 0.000 2.097 229 K HA -0.004 4.322 4.320 0.010 0.000 0.205 229 K C 2.176 178.842 176.600 0.110 0.000 1.050 229 K CA 0.563 56.895 56.287 0.075 0.000 0.938 229 K CB 0.107 32.656 32.500 0.082 0.000 0.718 229 K HN 0.164 nan 8.250 nan 0.000 0.442 230 I N 0.610 121.254 120.570 0.124 0.000 2.439 230 I HA -0.210 3.966 4.170 0.010 0.000 0.251 230 I C 2.060 178.245 176.117 0.115 0.000 1.139 230 I CA 0.980 62.356 61.300 0.128 0.000 1.438 230 I CB -0.337 37.735 38.000 0.121 0.000 1.085 230 I HN 0.132 nan 8.210 nan 0.000 0.427 231 T N 1.385 116.001 114.554 0.104 0.000 2.684 231 T HA -0.167 4.189 4.350 0.010 0.000 0.267 231 T C 1.939 176.688 174.700 0.082 0.000 1.036 231 T CA 1.547 63.705 62.100 0.097 0.000 1.148 231 T CB -0.279 68.638 68.868 0.081 0.000 0.863 231 T HN 0.238 nan 8.240 nan 0.000 0.436 232 I N 1.175 121.788 120.570 0.071 0.000 2.208 232 I HA -0.218 3.959 4.170 0.010 0.000 0.245 232 I C 2.841 178.996 176.117 0.064 0.000 1.097 232 I CA 1.184 62.519 61.300 0.059 0.000 1.363 232 I CB -0.422 37.609 38.000 0.050 0.000 1.051 232 I HN 0.207 nan 8.210 nan 0.000 0.413 233 A N 0.780 123.646 122.820 0.076 0.000 1.930 233 A HA -0.136 4.190 4.320 0.010 0.000 0.217 233 A C 2.283 179.909 177.584 0.069 0.000 1.175 233 A CA 1.299 53.378 52.037 0.070 0.000 0.627 233 A CB -0.721 18.329 19.000 0.082 0.000 0.815 233 A HN 0.373 nan 8.150 nan 0.000 0.443 234 I N -0.294 120.329 120.570 0.089 0.000 2.286 234 I HA -0.260 3.916 4.170 0.010 0.000 0.248 234 I C 2.325 178.498 176.117 0.092 0.000 1.115 234 I CA 0.995 62.360 61.300 0.108 0.000 1.392 234 I CB -0.297 37.796 38.000 0.155 0.000 1.065 234 I HN 0.302 nan 8.210 nan 0.000 0.418 235 L N 0.098 121.367 121.223 0.076 0.000 2.042 235 L HA -0.281 4.065 4.340 0.010 0.000 0.210 235 L C 2.695 179.596 176.870 0.051 0.000 1.076 235 L CA 1.559 56.435 54.840 0.060 0.000 0.749 235 L CB -0.603 41.485 42.059 0.049 0.000 0.893 235 L HN 0.365 nan 8.230 nan 0.000 0.432 236 Q N 0.338 120.167 119.800 0.048 0.000 2.084 236 Q HA -0.203 4.143 4.340 0.010 0.000 0.202 236 Q C 2.376 178.400 176.000 0.042 0.000 0.978 236 Q CA 1.436 57.262 55.803 0.039 0.000 0.844 236 Q CB -0.044 28.715 28.738 0.035 0.000 0.898 236 Q HN 0.509 nan 8.270 nan 0.000 0.426 237 L N 0.353 121.605 121.223 0.049 0.000 2.131 237 L HA -0.227 4.119 4.340 0.010 0.000 0.210 237 L C 2.589 179.499 176.870 0.066 0.000 1.092 237 L CA 1.253 56.124 54.840 0.051 0.000 0.759 237 L CB -0.404 41.686 42.059 0.052 0.000 0.903 237 L HN 0.350 nan 8.230 nan 0.000 0.435 238 Q N -0.183 119.661 119.800 0.072 0.000 2.020 238 Q HA -0.224 4.122 4.340 0.010 0.000 0.202 238 Q C 2.152 178.181 176.000 0.049 0.000 0.982 238 Q CA 1.520 57.364 55.803 0.069 0.000 0.838 238 Q CB -0.131 28.644 28.738 0.063 0.000 0.899 238 Q HN 0.489 nan 8.270 nan 0.000 0.423 239 E N 0.941 121.165 120.200 0.039 0.000 2.065 239 E HA -0.244 4.113 4.350 0.010 0.000 0.201 239 E C 1.736 178.352 176.600 0.028 0.000 1.016 239 E CA 1.380 57.797 56.400 0.028 0.000 0.818 239 E CB -0.117 29.598 29.700 0.025 0.000 0.749 239 E HN 0.441 nan 8.360 nan 0.000 0.453 240 E N -0.793 119.428 120.200 0.034 0.000 2.478 240 E HA -0.027 4.329 4.350 0.010 0.000 0.198 240 E C 1.075 177.701 176.600 0.044 0.000 1.046 240 E CA 0.343 56.763 56.400 0.033 0.000 0.870 240 E CB 0.110 29.829 29.700 0.032 0.000 0.818 240 E HN 0.449 nan 8.360 nan 0.000 0.527 241 G N 1.548 110.381 108.800 0.055 0.000 2.148 241 G HA2 -0.361 3.605 3.960 0.010 0.000 0.254 241 G HA3 -0.361 3.605 3.960 0.010 0.000 0.254 241 G C 0.840 175.811 174.900 0.117 0.000 0.981 241 G CA 0.721 45.869 45.100 0.081 0.000 0.670 241 G HN 0.256 nan 8.290 nan 0.000 0.528 242 K N -0.426 120.028 120.400 0.091 0.000 2.155 242 K HA 0.224 4.550 4.320 0.010 0.000 0.203 242 K C 2.539 179.202 176.600 0.106 0.000 1.052 242 K CA 1.104 57.439 56.287 0.081 0.000 0.948 242 K CB -0.136 32.391 32.500 0.044 0.000 0.728 242 K HN 0.468 nan 8.250 nan 0.000 0.448 243 L N -0.079 121.227 121.223 0.139 0.000 2.083 243 L HA -0.199 4.147 4.340 0.010 0.000 0.209 243 L C 2.553 179.568 176.870 0.242 0.000 1.083 243 L CA 1.359 56.322 54.840 0.204 0.000 0.752 243 L CB -0.582 41.614 42.059 0.229 0.000 0.899 243 L HN 0.275 nan 8.230 nan 0.000 0.433 244 H N -0.120 119.017 119.070 0.110 0.000 2.353 244 H HA -0.218 4.342 4.556 0.007 0.000 0.300 244 H C 2.251 177.643 175.328 0.105 0.000 1.090 244 H CA 1.818 57.918 56.048 0.087 0.000 1.327 244 H CB 0.041 29.833 29.762 0.050 0.000 1.383 244 H HN 0.091 nan 8.280 nan 0.000 0.508 245 M N -0.113 119.550 119.600 0.104 0.000 2.080 245 M HA -0.188 4.298 4.480 0.010 0.000 0.260 245 M C 1.920 178.255 176.300 0.059 0.000 1.068 245 M CA 1.828 57.152 55.300 0.040 0.000 1.109 245 M CB -0.399 32.245 32.600 0.073 0.000 1.342 245 M HN 0.504 nan 8.290 nan 0.000 0.405 246 M N -0.302 119.384 119.600 0.143 0.000 2.175 246 M HA -0.198 4.288 4.480 0.010 0.000 0.264 246 M C 2.075 178.703 176.300 0.547 0.000 1.063 246 M CA 1.571 57.035 55.300 0.272 0.000 1.119 246 M CB -0.457 32.175 32.600 0.053 0.000 1.377 246 M HN 0.134 nan 8.290 nan 0.000 0.415 247 K N 0.786 121.448 120.400 0.436 0.000 2.026 247 K HA -0.156 4.170 4.320 0.010 0.000 0.208 247 K C 1.796 178.548 176.600 0.254 0.000 1.048 247 K CA 1.446 57.900 56.287 0.277 0.000 0.929 247 K CB -0.075 32.371 32.500 -0.089 0.000 0.713 247 K HN 0.178 nan 8.250 nan 0.000 0.439 248 E N 0.617 120.831 120.200 0.022 0.000 2.077 248 E HA -0.217 4.139 4.350 0.010 0.000 0.193 248 E C 1.960 178.601 176.600 0.068 0.000 0.989 248 E CA 1.149 57.545 56.400 -0.006 0.000 0.800 248 E CB -0.168 29.443 29.700 -0.148 0.000 0.746 248 E HN 0.401 nan 8.360 nan 0.000 0.452 249 K N -0.207 120.205 120.400 0.019 0.000 2.032 249 K HA -0.177 4.150 4.320 0.010 0.000 0.209 249 K C 1.762 178.200 176.600 -0.270 0.000 1.048 249 K CA 1.640 57.798 56.287 -0.215 0.000 0.927 249 K CB -0.150 32.118 32.500 -0.387 0.000 0.712 249 K HN 0.106 nan 8.250 nan 0.000 0.441 250 W N -1.304 120.180 121.300 0.306 0.000 2.942 250 W HA 0.113 4.777 4.660 0.006 0.000 0.263 250 W C 1.699 178.355 176.519 0.230 0.000 1.296 250 W CA -0.662 56.835 57.345 0.253 0.000 1.504 250 W CB 0.132 29.755 29.460 0.272 0.000 1.096 250 W HN 0.157 nan 8.180 nan 0.000 0.639 251 W N 1.829 123.278 121.300 0.248 0.000 2.872 251 W HA 0.105 4.771 4.660 0.010 0.000 0.266 251 W C 1.147 177.673 176.519 0.011 0.000 1.276 251 W CA -0.045 57.413 57.345 0.188 0.000 1.471 251 W CB -0.016 29.532 29.460 0.146 0.000 1.071 251 W HN -0.302 nan 8.180 nan 0.000 0.619 252 R N 1.290 121.898 120.500 0.180 0.000 2.640 252 R HA 0.309 4.655 4.340 0.010 0.000 0.270 252 R C 0.367 176.646 176.300 -0.035 0.000 1.024 252 R CA 0.805 56.935 56.100 0.050 0.000 1.085 252 R CB 0.393 30.701 30.300 0.015 0.000 0.963 252 R HN -0.141 nan 8.270 nan 0.000 0.426 253 G N 1.118 109.886 108.800 -0.053 0.000 3.008 253 G HA2 0.082 4.048 3.960 0.010 0.000 0.181 253 G HA3 0.082 4.048 3.960 0.010 0.000 0.181 253 G C -0.074 174.794 174.900 -0.053 0.000 1.309 253 G CA -0.964 44.084 45.100 -0.086 0.000 1.009 253 G HN 0.753 nan 8.290 nan 0.000 0.584 254 N N 0.023 118.694 118.700 -0.050 0.000 2.571 254 N HA 0.264 5.011 4.740 0.010 0.000 0.189 254 N C 0.914 176.410 175.510 -0.024 0.000 1.154 254 N CA 0.499 53.529 53.050 -0.033 0.000 0.907 254 N CB 0.143 38.612 38.487 -0.030 0.000 0.977 254 N HN 0.939 nan 8.380 nan 0.000 0.449 255 G N 0.091 108.878 108.800 -0.022 0.000 2.755 255 G HA2 -0.233 3.733 3.960 0.010 0.000 0.686 255 G HA3 -0.233 3.733 3.960 0.010 0.000 0.686 255 G C -0.844 174.050 174.900 -0.011 0.000 1.427 255 G CA -0.932 44.160 45.100 -0.013 0.000 0.873 255 G HN 0.255 nan 8.290 nan 0.000 0.580 256 C N 3.014 122.311 119.300 -0.006 0.000 2.396 256 C HA 0.782 5.248 4.460 0.010 0.000 0.321 256 C C -0.715 174.274 174.990 -0.003 0.000 1.233 256 C CA -0.739 58.276 59.018 -0.005 0.000 1.440 256 C CB 0.769 28.507 27.740 -0.003 0.000 2.110 256 C HN 1.022 nan 8.230 nan 0.000 0.473 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 257 P CB 0.000 31.698 31.700 -0.004 0.000 0.726