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 1s9t_1_B DATA FIRST_RESID 3 DATA SEQUENCE NRSLIVTTIL EEPYVLFKKS DKPLYGNDRF EGYCIDLLRE LSTILGFTYE DATA SEQUENCE IRLVEDGKYG AQDDVNGQWN GMVRELIDHK ADLAVAPLAI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKGTPID SADDLAKQTK IEYGAVEDGA TMTFFKKSKI DATA SEQUENCE STYDKMWAFM SSRRQSVLVK SNEEGIQRVL TSDYAFLMES TTIEFVTQRN DATA SEQUENCE CNLTQIGGLI DSKGYGVGTP MGSPYRDKIT IAILQLQEEG KLHMMKEKWW DATA SEQUENCE R 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.554 175.510 0.073 0.000 1.280 3 N CA 0.000 53.093 53.050 0.072 0.000 0.885 3 N CB 0.000 38.544 38.487 0.095 0.000 1.341 4 R N -0.355 120.179 120.500 0.057 0.000 2.861 4 R HA 0.345 4.691 4.340 0.011 0.000 0.268 4 R C 0.047 176.382 176.300 0.059 0.000 1.027 4 R CA -0.039 56.089 56.100 0.046 0.000 1.163 4 R CB 0.226 30.544 30.300 0.030 0.000 1.060 4 R HN 0.048 nan 8.270 nan 0.000 0.483 5 S N 1.103 116.834 115.700 0.050 0.000 2.562 5 S HA 0.146 4.623 4.470 0.011 0.000 0.281 5 S C 0.383 175.001 174.600 0.030 0.000 1.333 5 S CA -0.600 57.641 58.200 0.069 0.000 1.052 5 S CB 0.347 63.576 63.200 0.047 0.000 0.884 5 S HN 0.318 nan 8.310 nan 0.000 0.506 6 L N 2.794 124.024 121.223 0.012 0.000 2.395 6 L HA 0.439 4.786 4.340 0.011 0.000 0.269 6 L C -0.043 176.790 176.870 -0.062 0.000 1.133 6 L CA -0.360 54.394 54.840 -0.143 0.000 0.812 6 L CB 0.390 42.166 42.059 -0.473 0.000 1.125 6 L HN 0.513 nan 8.230 nan 0.000 0.452 7 I N 2.596 123.104 120.570 -0.104 0.000 2.315 7 I HA 0.238 4.415 4.170 0.011 0.000 0.291 7 I C -0.520 175.525 176.117 -0.120 0.000 1.006 7 I CA -0.494 60.766 61.300 -0.067 0.000 1.265 7 I CB 1.692 39.658 38.000 -0.057 0.000 1.387 7 I HN 0.209 nan 8.210 nan 0.000 0.475 8 V N 5.397 125.254 119.914 -0.095 0.000 2.357 8 V HA 0.252 4.378 4.120 0.011 0.000 0.284 8 V C 0.292 176.295 176.094 -0.152 0.000 1.018 8 V CA -0.473 61.735 62.300 -0.153 0.000 0.841 8 V CB 1.622 33.338 31.823 -0.179 0.000 0.991 8 V HN 0.734 nan 8.190 nan 0.000 0.437 9 T N 3.696 118.157 114.554 -0.154 0.000 2.909 9 T HA 0.626 4.982 4.350 0.011 0.000 0.286 9 T C -0.148 174.445 174.700 -0.179 0.000 1.002 9 T CA 0.194 62.205 62.100 -0.150 0.000 1.074 9 T CB 1.385 70.182 68.868 -0.119 0.000 0.984 9 T HN 0.936 nan 8.240 nan 0.000 0.495 10 T N 2.900 117.333 114.554 -0.202 0.000 2.665 10 T HA 0.661 5.017 4.350 0.011 0.000 0.303 10 T C -1.849 172.706 174.700 -0.242 0.000 1.334 10 T CA -0.663 61.301 62.100 -0.227 0.000 1.011 10 T CB 1.047 69.754 68.868 -0.268 0.000 1.573 10 T HN 0.683 nan 8.240 nan 0.000 0.492 11 I N 1.227 121.636 120.570 -0.268 0.000 2.894 11 I HA 0.553 4.730 4.170 0.011 0.000 0.302 11 I C -1.293 174.688 176.117 -0.227 0.000 1.188 11 I CA -1.334 59.794 61.300 -0.288 0.000 1.014 11 I CB 1.819 39.514 38.000 -0.508 0.000 1.242 11 I HN 0.623 nan 8.210 nan 0.000 0.430 12 L N 5.411 126.522 121.223 -0.186 0.000 2.361 12 L HA 0.356 4.702 4.340 0.011 0.000 0.278 12 L C -0.635 176.199 176.870 -0.060 0.000 1.113 12 L CA 0.413 55.158 54.840 -0.158 0.000 0.849 12 L CB 0.335 42.291 42.059 -0.172 0.000 1.155 12 L HN 0.493 nan 8.230 nan 0.000 0.452 13 E N 2.949 123.136 120.200 -0.023 0.000 2.531 13 E HA 0.146 4.502 4.350 0.011 0.000 0.323 13 E C -1.172 175.460 176.600 0.053 0.000 0.908 13 E CA -0.392 56.062 56.400 0.091 0.000 0.792 13 E CB 0.992 30.809 29.700 0.194 0.000 1.360 13 E HN 0.461 nan 8.360 nan 0.000 0.394 14 E N 5.076 125.236 120.200 -0.067 0.000 2.384 14 E HA 0.116 4.472 4.350 0.011 0.000 0.266 14 E C -1.744 174.379 176.600 -0.796 0.000 1.012 14 E CA -1.465 54.717 56.400 -0.364 0.000 0.901 14 E CB 0.959 30.529 29.700 -0.217 0.000 0.967 14 E HN 0.360 nan 8.360 nan 0.000 0.435 15 P HA 0.057 nan 4.420 nan 0.000 0.266 15 P C -0.150 176.624 177.300 -0.877 0.000 1.561 15 P CA 0.170 62.565 63.100 -1.174 0.000 1.089 15 P CB 0.096 30.873 31.700 -1.539 0.000 1.534 16 Y N -0.202 119.829 120.300 -0.448 0.000 2.206 16 Y HA 0.065 4.622 4.550 0.012 0.000 0.292 16 Y C 1.368 177.064 175.900 -0.340 0.000 1.123 16 Y CA 0.738 58.675 58.100 -0.272 0.000 1.142 16 Y CB -0.139 38.257 38.460 -0.106 0.000 1.006 16 Y HN -0.263 nan 8.280 nan 0.000 0.518 17 V N 1.866 121.709 119.914 -0.118 0.000 2.668 17 V HA 0.478 4.605 4.120 0.011 0.000 0.304 17 V C -0.885 175.107 176.094 -0.170 0.000 1.071 17 V CA -1.004 61.198 62.300 -0.165 0.000 0.894 17 V CB 2.024 33.758 31.823 -0.149 0.000 1.008 17 V HN 0.166 nan 8.190 nan 0.000 0.425 18 L N 0.609 121.743 121.223 -0.149 0.000 2.622 18 L HA 0.749 5.096 4.340 0.011 0.000 0.258 18 L C -1.204 175.605 176.870 -0.101 0.000 0.996 18 L CA -0.916 53.830 54.840 -0.157 0.000 0.858 18 L CB 1.971 43.992 42.059 -0.064 0.000 1.449 18 L HN 0.385 nan 8.230 nan 0.000 0.411 19 F N 1.176 121.136 119.950 0.016 0.000 2.504 19 F HA 0.312 4.844 4.527 0.010 0.000 0.369 19 F C 0.904 176.660 175.800 -0.073 0.000 1.082 19 F CA -0.112 57.815 58.000 -0.121 0.000 1.216 19 F CB 0.885 39.798 39.000 -0.145 0.000 1.108 19 F HN 0.480 nan 8.300 nan 0.000 0.554 20 K N 4.556 125.009 120.400 0.088 0.000 2.322 20 K HA 0.184 4.510 4.320 0.011 0.000 0.283 20 K C -0.552 176.070 176.600 0.037 0.000 1.042 20 K CA -0.446 55.885 56.287 0.074 0.000 0.958 20 K CB 0.581 33.116 32.500 0.059 0.000 0.984 20 K HN 0.586 nan 8.250 nan 0.000 0.473 21 K N 1.734 122.161 120.400 0.045 0.000 2.130 21 K HA 0.273 4.600 4.320 0.011 0.000 0.268 21 K C -0.790 175.809 176.600 -0.002 0.000 0.983 21 K CA -0.555 55.739 56.287 0.012 0.000 0.893 21 K CB 1.802 34.318 32.500 0.027 0.000 1.066 21 K HN 0.502 nan 8.250 nan 0.000 0.450 22 S N 0.506 116.190 115.700 -0.027 0.000 2.552 22 S HA 0.050 4.526 4.470 0.011 0.000 0.272 22 S C -0.171 174.407 174.600 -0.037 0.000 1.150 22 S CA -0.751 57.433 58.200 -0.027 0.000 0.849 22 S CB 0.959 64.138 63.200 -0.035 0.000 1.113 22 S HN 0.802 nan 8.310 nan 0.000 0.458 23 D N 1.792 122.177 120.400 -0.025 0.000 2.269 23 D HA -0.003 4.644 4.640 0.011 0.000 0.208 23 D C 0.080 176.361 176.300 -0.032 0.000 0.963 23 D CA 0.802 54.788 54.000 -0.025 0.000 0.864 23 D CB 0.128 40.920 40.800 -0.014 0.000 0.936 23 D HN 0.160 nan 8.370 nan 0.000 0.505 24 K N 0.968 121.347 120.400 -0.036 0.000 2.221 24 K HA 0.475 4.801 4.320 0.011 0.000 0.243 24 K C -2.549 173.996 176.600 -0.092 0.000 0.968 24 K CA -2.375 53.889 56.287 -0.039 0.000 0.846 24 K CB 1.063 33.557 32.500 -0.010 0.000 1.141 24 K HN -0.097 nan 8.250 nan 0.000 0.434 25 P HA 0.146 nan 4.420 nan 0.000 0.268 25 P C -0.579 176.434 177.300 -0.477 0.000 1.204 25 P CA 0.105 63.022 63.100 -0.306 0.000 0.768 25 P CB 0.412 31.946 31.700 -0.277 0.000 0.842 26 L N 3.884 124.785 121.223 -0.538 0.000 2.331 26 L HA 0.501 4.848 4.340 0.011 0.000 0.275 26 L C -0.328 176.154 176.870 -0.647 0.000 1.022 26 L CA -0.715 53.870 54.840 -0.425 0.000 0.812 26 L CB 0.829 42.757 42.059 -0.218 0.000 1.257 26 L HN 0.384 nan 8.230 nan 0.000 0.435 27 Y N 0.035 120.331 120.300 -0.008 0.000 2.536 27 Y HA 0.630 5.186 4.550 0.010 0.000 0.347 27 Y C 0.937 176.849 175.900 0.021 0.000 1.000 27 Y CA -0.056 58.044 58.100 0.001 0.000 1.051 27 Y CB 1.860 40.319 38.460 -0.002 0.000 1.259 27 Y HN 0.787 nan 8.280 nan 0.000 0.468 28 G N 1.592 110.514 108.800 0.203 0.000 2.614 28 G HA2 -0.435 3.532 3.960 0.011 0.000 0.303 28 G HA3 -0.435 3.532 3.960 0.011 0.000 0.303 28 G C 0.745 175.751 174.900 0.178 0.000 1.270 28 G CA 0.945 46.134 45.100 0.148 0.000 0.988 28 G HN 0.897 nan 8.290 nan 0.000 0.551 29 N N 1.080 119.853 118.700 0.121 0.000 2.348 29 N HA -0.069 4.677 4.740 0.011 0.000 0.185 29 N C 1.254 176.902 175.510 0.230 0.000 1.019 29 N CA 1.045 54.205 53.050 0.185 0.000 0.880 29 N CB -0.118 38.389 38.487 0.034 0.000 0.965 29 N HN 0.497 nan 8.380 nan 0.000 0.437 30 D N 0.736 121.222 120.400 0.145 0.000 2.350 30 D HA -0.062 4.585 4.640 0.011 0.000 0.216 30 D C 1.432 177.770 176.300 0.062 0.000 0.968 30 D CA 0.578 54.643 54.000 0.107 0.000 0.894 30 D CB -0.000 40.844 40.800 0.074 0.000 0.909 30 D HN 0.337 nan 8.370 nan 0.000 0.520 31 R N -0.587 119.929 120.500 0.027 0.000 2.236 31 R HA 0.062 4.409 4.340 0.011 0.000 0.208 31 R C 0.191 176.278 176.300 -0.356 0.000 1.036 31 R CA 0.430 56.404 56.100 -0.210 0.000 1.001 31 R CB 0.186 30.271 30.300 -0.357 0.000 0.896 31 R HN 0.086 nan 8.270 nan 0.000 0.464 32 F N 0.147 120.154 119.950 0.095 0.000 2.579 32 F HA 0.334 4.868 4.527 0.011 0.000 0.324 32 F C 0.168 175.983 175.800 0.025 0.000 1.058 32 F CA -1.133 56.895 58.000 0.046 0.000 0.944 32 F CB 1.646 40.645 39.000 -0.002 0.000 1.245 32 F HN -0.091 nan 8.300 nan 0.000 0.477 33 E N 0.149 120.444 120.200 0.159 0.000 2.445 33 E HA 0.801 5.157 4.350 0.011 0.000 0.279 33 E C -0.828 175.601 176.600 -0.285 0.000 1.018 33 E CA -1.280 55.152 56.400 0.054 0.000 0.816 33 E CB 2.391 32.223 29.700 0.219 0.000 1.356 33 E HN 1.013 nan 8.360 nan 0.000 0.462 34 G N -0.272 108.036 108.800 -0.820 0.000 2.347 34 G HA2 -0.137 3.830 3.960 0.011 0.000 0.477 34 G HA3 -0.137 3.830 3.960 0.011 0.000 0.477 34 G C -0.513 173.467 174.900 -1.534 0.000 1.349 34 G CA -0.306 43.751 45.100 -1.739 0.000 1.000 34 G HN 0.691 nan 8.290 nan 0.000 0.605 35 Y N -0.041 119.250 120.300 -1.681 0.000 2.081 35 Y HA -0.211 4.345 4.550 0.010 0.000 0.280 35 Y C 3.053 178.756 175.900 -0.328 0.000 1.163 35 Y CA 3.279 60.946 58.100 -0.722 0.000 1.135 35 Y CB -0.424 37.966 38.460 -0.117 0.000 0.970 35 Y HN 0.589 nan 8.280 nan 0.000 0.498 36 C N 0.149 119.407 119.300 -0.070 0.000 2.432 36 C HA -0.116 4.350 4.460 0.011 0.000 0.282 36 C C 2.620 177.453 174.990 -0.262 0.000 1.388 36 C CA 0.456 59.381 59.018 -0.155 0.000 1.777 36 C CB -1.377 26.344 27.740 -0.032 0.000 1.882 36 C HN 0.604 nan 8.230 nan 0.000 0.520 37 I N 0.910 121.323 120.570 -0.262 0.000 2.406 37 I HA -0.068 4.108 4.170 0.011 0.000 0.249 37 I C 2.062 178.092 176.117 -0.144 0.000 1.122 37 I CA 1.551 62.745 61.300 -0.177 0.000 1.431 37 I CB -1.315 36.618 38.000 -0.111 0.000 1.087 37 I HN 0.291 nan 8.210 nan 0.000 0.424 38 D N 0.788 121.082 120.400 -0.177 0.000 2.117 38 D HA -0.141 4.506 4.640 0.011 0.000 0.198 38 D C 2.170 178.354 176.300 -0.194 0.000 0.982 38 D CA 0.818 54.761 54.000 -0.096 0.000 0.828 38 D CB -0.185 40.614 40.800 -0.001 0.000 0.967 38 D HN 0.151 nan 8.370 nan 0.000 0.464 39 L N 0.708 121.722 121.223 -0.349 0.000 2.017 39 L HA -0.123 4.223 4.340 0.011 0.000 0.208 39 L C 2.100 178.809 176.870 -0.267 0.000 1.073 39 L CA 1.368 55.986 54.840 -0.369 0.000 0.745 39 L CB -0.808 40.914 42.059 -0.562 0.000 0.894 39 L HN 0.024 nan 8.230 nan 0.000 0.432 40 L N -0.094 120.961 121.223 -0.280 0.000 2.042 40 L HA -0.221 4.126 4.340 0.011 0.000 0.210 40 L C 2.735 179.415 176.870 -0.316 0.000 1.076 40 L CA 2.101 56.750 54.840 -0.319 0.000 0.749 40 L CB -0.823 40.994 42.059 -0.404 0.000 0.893 40 L HN 0.402 nan 8.230 nan 0.000 0.432 41 R N -0.751 119.647 120.500 -0.170 0.000 2.073 41 R HA -0.154 4.192 4.340 0.011 0.000 0.234 41 R C 2.141 178.380 176.300 -0.103 0.000 1.134 41 R CA 1.558 57.632 56.100 -0.043 0.000 0.952 41 R CB -0.170 30.152 30.300 0.036 0.000 0.850 41 R HN 0.441 nan 8.270 nan 0.000 0.433 42 E N 0.675 120.807 120.200 -0.113 0.000 2.110 42 E HA -0.192 4.164 4.350 0.011 0.000 0.193 42 E C 2.119 178.642 176.600 -0.128 0.000 0.988 42 E CA 1.062 57.402 56.400 -0.101 0.000 0.804 42 E CB -0.126 29.522 29.700 -0.087 0.000 0.745 42 E HN 0.435 nan 8.360 nan 0.000 0.458 43 L N 1.206 122.340 121.223 -0.149 0.000 2.046 43 L HA -0.183 4.164 4.340 0.011 0.000 0.208 43 L C 2.773 179.424 176.870 -0.366 0.000 1.077 43 L CA 1.508 56.284 54.840 -0.106 0.000 0.747 43 L CB -0.713 41.361 42.059 0.026 0.000 0.896 43 L HN 0.153 nan 8.230 nan 0.000 0.432 44 S N -0.669 114.600 115.700 -0.718 0.000 2.370 44 S HA -0.213 4.263 4.470 0.011 0.000 0.226 44 S C 2.034 176.250 174.600 -0.640 0.000 1.033 44 S CA 1.733 59.119 58.200 -1.358 0.000 1.011 44 S CB -0.968 61.834 63.200 -0.663 0.000 0.852 44 S HN 0.601 nan 8.310 nan 0.000 0.457 45 T N 0.404 114.775 114.554 -0.305 0.000 2.851 45 T HA 0.202 4.559 4.350 0.011 0.000 0.262 45 T C 1.909 176.542 174.700 -0.112 0.000 1.043 45 T CA 0.833 62.837 62.100 -0.160 0.000 1.140 45 T CB -0.785 68.030 68.868 -0.087 0.000 0.872 45 T HN 0.416 nan 8.240 nan 0.000 0.446 46 I N 0.959 121.469 120.570 -0.099 0.000 2.226 46 I HA -0.041 4.135 4.170 0.011 0.000 0.245 46 I C 2.233 178.347 176.117 -0.005 0.000 1.100 46 I CA 1.376 62.654 61.300 -0.037 0.000 1.374 46 I CB -0.245 37.745 38.000 -0.015 0.000 1.057 46 I HN 0.222 nan 8.210 nan 0.000 0.413 47 L N 0.059 121.280 121.223 -0.004 0.000 2.585 47 L HA 0.276 4.622 4.340 0.011 0.000 0.226 47 L C 0.953 177.907 176.870 0.140 0.000 1.113 47 L CA 0.181 55.094 54.840 0.122 0.000 0.876 47 L CB -0.188 42.059 42.059 0.313 0.000 1.072 47 L HN 0.416 nan 8.230 nan 0.000 0.468 48 G N 1.796 110.589 108.800 -0.012 0.000 2.473 48 G HA2 -0.276 3.690 3.960 0.011 0.000 0.289 48 G HA3 -0.276 3.690 3.960 0.011 0.000 0.289 48 G C -0.437 174.556 174.900 0.155 0.000 1.084 48 G CA 0.195 45.310 45.100 0.025 0.000 1.215 48 G HN 0.328 nan 8.290 nan 0.000 0.527 49 F N -1.044 118.961 119.950 0.093 0.000 2.654 49 F HA 0.880 5.415 4.527 0.012 0.000 0.308 49 F C -0.036 175.845 175.800 0.135 0.000 1.108 49 F CA -1.030 57.029 58.000 0.099 0.000 0.957 49 F CB 0.793 39.842 39.000 0.081 0.000 1.309 49 F HN 0.526 nan 8.300 nan 0.000 0.446 50 T N -0.234 114.550 114.554 0.384 0.000 2.936 50 T HA 0.845 5.201 4.350 0.011 0.000 0.282 50 T C -1.189 173.745 174.700 0.390 0.000 1.003 50 T CA -0.507 61.720 62.100 0.211 0.000 1.005 50 T CB 1.940 70.835 68.868 0.045 0.000 1.097 50 T HN 1.278 nan 8.240 nan 0.000 0.532 51 Y N -2.569 117.816 120.300 0.141 0.000 2.677 51 Y HA 0.737 5.293 4.550 0.010 0.000 0.334 51 Y C -1.323 174.602 175.900 0.042 0.000 1.196 51 Y CA -1.324 56.833 58.100 0.095 0.000 1.059 51 Y CB 1.038 39.593 38.460 0.157 0.000 1.315 51 Y HN 0.714 nan 8.280 nan 0.000 0.455 52 E N 1.938 122.236 120.200 0.164 0.000 2.187 52 E HA 0.553 4.909 4.350 0.011 0.000 0.268 52 E C -1.271 175.397 176.600 0.114 0.000 0.896 52 E CA -0.874 55.581 56.400 0.091 0.000 0.766 52 E CB 2.481 32.209 29.700 0.048 0.000 1.142 52 E HN 0.585 nan 8.360 nan 0.000 0.408 53 I N 3.400 124.014 120.570 0.074 0.000 2.342 53 I HA 0.302 4.478 4.170 0.011 0.000 0.291 53 I C 0.123 176.157 176.117 -0.140 0.000 1.010 53 I CA -0.220 61.012 61.300 -0.113 0.000 1.308 53 I CB 0.750 38.517 38.000 -0.390 0.000 1.400 53 I HN 0.262 nan 8.210 nan 0.000 0.488 54 R N 6.288 126.698 120.500 -0.150 0.000 2.534 54 R HA 0.582 4.929 4.340 0.011 0.000 0.301 54 R C -1.155 175.071 176.300 -0.123 0.000 0.961 54 R CA -0.928 55.124 56.100 -0.080 0.000 0.871 54 R CB 2.176 32.452 30.300 -0.040 0.000 1.170 54 R HN 0.521 nan 8.270 nan 0.000 0.446 55 L N 2.961 124.154 121.223 -0.050 0.000 2.319 55 L HA 0.199 4.545 4.340 0.011 0.000 0.280 55 L C 0.590 177.432 176.870 -0.046 0.000 1.099 55 L CA -0.564 54.241 54.840 -0.058 0.000 0.828 55 L CB 1.447 43.536 42.059 0.049 0.000 1.150 55 L HN 0.368 nan 8.230 nan 0.000 0.442 56 V N 5.408 125.270 119.914 -0.086 0.000 2.583 56 V HA -0.109 4.017 4.120 0.011 0.000 0.302 56 V C 1.508 177.585 176.094 -0.027 0.000 1.033 56 V CA 0.381 62.641 62.300 -0.066 0.000 1.194 56 V CB 0.277 32.038 31.823 -0.102 0.000 0.879 56 V HN 0.873 nan 8.190 nan 0.000 0.482 57 E N 4.241 124.437 120.200 -0.006 0.000 2.085 57 E HA -0.206 4.150 4.350 0.011 0.000 0.194 57 E C 1.286 177.897 176.600 0.019 0.000 0.994 57 E CA 1.700 58.108 56.400 0.014 0.000 0.801 57 E CB -0.079 29.632 29.700 0.017 0.000 0.743 57 E HN 1.075 nan 8.360 nan 0.000 0.453 58 D N -0.489 119.921 120.400 0.018 0.000 2.340 58 D HA 0.026 4.673 4.640 0.011 0.000 0.220 58 D C 1.239 177.554 176.300 0.026 0.000 1.039 58 D CA 0.711 54.728 54.000 0.028 0.000 0.866 58 D CB -0.045 40.778 40.800 0.038 0.000 0.913 58 D HN 0.212 nan 8.370 nan 0.000 0.523 59 G N 0.180 108.983 108.800 0.004 0.000 2.168 59 G HA2 -0.341 3.626 3.960 0.011 0.000 0.257 59 G HA3 -0.341 3.626 3.960 0.011 0.000 0.257 59 G C 0.081 174.970 174.900 -0.019 0.000 0.997 59 G CA 0.597 45.690 45.100 -0.011 0.000 0.708 59 G HN 0.517 nan 8.290 nan 0.000 0.520 60 K N -1.657 118.739 120.400 -0.007 0.000 2.221 60 K HA 0.632 4.958 4.320 0.011 0.000 0.243 60 K C 0.653 177.251 176.600 -0.004 0.000 0.968 60 K CA -1.070 55.246 56.287 0.048 0.000 0.846 60 K CB 1.144 33.711 32.500 0.111 0.000 1.141 60 K HN 0.005 nan 8.250 nan 0.000 0.434 61 Y N 0.483 120.831 120.300 0.079 0.000 2.153 61 Y HA 0.093 4.648 4.550 0.009 0.000 0.289 61 Y C 1.094 177.070 175.900 0.126 0.000 1.119 61 Y CA 1.172 59.319 58.100 0.077 0.000 1.116 61 Y CB 0.508 39.014 38.460 0.078 0.000 1.004 61 Y HN 0.778 nan 8.280 nan 0.000 0.501 62 G N -0.767 108.246 108.800 0.355 0.000 2.196 62 G HA2 0.491 4.458 3.960 0.011 0.000 0.215 62 G HA3 0.491 4.458 3.960 0.011 0.000 0.215 62 G C -1.738 173.443 174.900 0.468 0.000 1.640 62 G CA -0.444 44.896 45.100 0.401 0.000 0.946 62 G HN 0.454 nan 8.290 nan 0.000 0.710 63 A N 1.845 124.840 122.820 0.291 0.000 2.594 63 A HA 0.905 5.231 4.320 0.011 0.000 0.291 63 A C -0.455 176.756 177.584 -0.621 0.000 1.105 63 A CA -0.585 51.375 52.037 -0.129 0.000 0.694 63 A CB 1.911 20.883 19.000 -0.046 0.000 1.291 63 A HN 1.123 nan 8.150 nan 0.000 0.410 64 Q N 0.972 120.121 119.800 -1.084 0.000 2.256 64 Q HA 0.242 4.589 4.340 0.011 0.000 0.254 64 Q C -0.615 175.122 176.000 -0.439 0.000 0.916 64 Q CA -0.496 54.680 55.803 -1.046 0.000 0.932 64 Q CB 0.869 28.904 28.738 -1.171 0.000 1.207 64 Q HN 0.762 nan 8.270 nan 0.000 0.426 65 D N 2.945 123.174 120.400 -0.285 0.000 2.458 65 D HA -0.088 4.559 4.640 0.011 0.000 0.243 65 D C -0.110 176.125 176.300 -0.108 0.000 1.146 65 D CA 0.020 53.940 54.000 -0.134 0.000 0.877 65 D CB 0.986 41.740 40.800 -0.076 0.000 1.176 65 D HN 0.642 nan 8.370 nan 0.000 0.461 66 D N 3.063 123.430 120.400 -0.055 0.000 2.218 66 D HA -0.116 4.531 4.640 0.011 0.000 0.204 66 D C 1.866 178.156 176.300 -0.018 0.000 0.976 66 D CA 0.741 54.726 54.000 -0.025 0.000 0.853 66 D CB 0.386 41.201 40.800 0.024 0.000 0.939 66 D HN 0.240 nan 8.370 nan 0.000 0.481 67 V N 1.838 121.742 119.914 -0.016 0.000 2.326 67 V HA -0.153 3.973 4.120 0.011 0.000 0.237 67 V C 1.604 177.690 176.094 -0.014 0.000 1.044 67 V CA 1.734 64.029 62.300 -0.008 0.000 1.035 67 V CB -0.483 31.339 31.823 -0.002 0.000 0.675 67 V HN 0.193 nan 8.190 nan 0.000 0.470 68 N N 0.564 119.253 118.700 -0.018 0.000 2.280 68 N HA 0.200 4.946 4.740 0.011 0.000 0.192 68 N C 1.284 176.779 175.510 -0.025 0.000 1.109 68 N CA 0.752 53.794 53.050 -0.014 0.000 0.855 68 N CB 0.271 38.755 38.487 -0.004 0.000 0.974 68 N HN 0.490 nan 8.380 nan 0.000 0.482 69 G N -0.538 108.228 108.800 -0.058 0.000 2.187 69 G HA2 -0.327 3.640 3.960 0.011 0.000 0.261 69 G HA3 -0.327 3.640 3.960 0.011 0.000 0.261 69 G C -0.336 174.501 174.900 -0.104 0.000 1.000 69 G CA 0.299 45.341 45.100 -0.096 0.000 0.718 69 G HN 0.406 nan 8.290 nan 0.000 0.519 70 Q N -1.199 118.560 119.800 -0.068 0.000 2.299 70 Q HA 0.449 4.796 4.340 0.011 0.000 0.246 70 Q C 0.231 176.202 176.000 -0.049 0.000 0.935 70 Q CA -0.289 55.518 55.803 0.007 0.000 0.887 70 Q CB 0.832 29.591 28.738 0.035 0.000 1.223 70 Q HN 0.432 nan 8.270 nan 0.000 0.439 71 W N 1.954 123.265 121.300 0.018 0.000 2.283 71 W HA 0.182 4.848 4.660 0.011 0.000 0.341 71 W C 0.674 177.208 176.519 0.026 0.000 1.206 71 W CA -0.000 57.360 57.345 0.025 0.000 1.294 71 W CB 0.639 30.111 29.460 0.020 0.000 1.154 71 W HN 0.679 nan 8.180 nan 0.000 0.613 72 N N 0.143 119.022 118.700 0.298 0.000 3.167 72 N HA 0.774 5.521 4.740 0.011 0.000 0.323 72 N C 0.344 175.975 175.510 0.202 0.000 1.478 72 N CA -0.125 53.038 53.050 0.187 0.000 0.753 72 N CB 0.096 38.652 38.487 0.116 0.000 1.721 72 N HN 0.735 nan 8.380 nan 0.000 0.618 73 G N -0.423 108.453 108.800 0.127 0.000 2.575 73 G HA2 -0.318 3.649 3.960 0.011 0.000 0.267 73 G HA3 -0.318 3.649 3.960 0.011 0.000 0.267 73 G C 0.633 175.566 174.900 0.054 0.000 1.264 73 G CA 0.573 45.728 45.100 0.091 0.000 0.935 73 G HN 0.674 nan 8.290 nan 0.000 0.568 74 M N -0.462 119.149 119.600 0.018 0.000 2.213 74 M HA -0.083 4.403 4.480 0.011 0.000 0.263 74 M C 2.784 179.065 176.300 -0.031 0.000 1.062 74 M CA 1.884 57.167 55.300 -0.029 0.000 1.105 74 M CB -0.495 32.069 32.600 -0.061 0.000 1.385 74 M HN 0.375 nan 8.290 nan 0.000 0.417 75 V N 0.234 120.153 119.914 0.008 0.000 2.287 75 V HA -0.274 3.853 4.120 0.011 0.000 0.248 75 V C 2.421 178.465 176.094 -0.085 0.000 1.053 75 V CA 2.031 64.273 62.300 -0.097 0.000 1.027 75 V CB -0.779 30.975 31.823 -0.115 0.000 0.646 75 V HN 0.422 nan 8.190 nan 0.000 0.447 76 R N 0.597 121.130 120.500 0.056 0.000 2.092 76 R HA -0.113 4.233 4.340 0.011 0.000 0.231 76 R C 2.091 178.405 176.300 0.023 0.000 1.119 76 R CA 1.562 57.708 56.100 0.077 0.000 0.970 76 R CB -0.522 29.869 30.300 0.151 0.000 0.864 76 R HN 0.619 nan 8.270 nan 0.000 0.440 77 E N -0.016 120.187 120.200 0.005 0.000 2.153 77 E HA -0.163 4.194 4.350 0.011 0.000 0.194 77 E C 1.889 178.478 176.600 -0.017 0.000 0.988 77 E CA 1.313 57.709 56.400 -0.007 0.000 0.811 77 E CB -0.095 29.590 29.700 -0.025 0.000 0.746 77 E HN 0.352 nan 8.360 nan 0.000 0.466 78 L N 0.562 121.753 121.223 -0.053 0.000 2.072 78 L HA -0.144 4.203 4.340 0.011 0.000 0.205 78 L C 2.473 179.354 176.870 0.017 0.000 1.079 78 L CA 0.787 55.586 54.840 -0.067 0.000 0.752 78 L CB -0.338 41.627 42.059 -0.155 0.000 0.906 78 L HN 0.137 nan 8.230 nan 0.000 0.436 79 I N 0.171 120.723 120.570 -0.030 0.000 2.163 79 I HA -0.309 3.868 4.170 0.011 0.000 0.243 79 I C 1.519 177.643 176.117 0.013 0.000 1.085 79 I CA 1.349 62.638 61.300 -0.020 0.000 1.347 79 I CB -0.375 37.587 38.000 -0.063 0.000 1.044 79 I HN 0.282 nan 8.210 nan 0.000 0.408 80 D N -0.341 120.070 120.400 0.020 0.000 2.363 80 D HA -0.045 4.601 4.640 0.011 0.000 0.226 80 D C 0.279 176.630 176.300 0.085 0.000 1.020 80 D CA 0.422 54.423 54.000 0.001 0.000 0.892 80 D CB -0.400 40.407 40.800 0.012 0.000 0.900 80 D HN 0.448 nan 8.370 nan 0.000 0.531 81 H N -0.773 118.268 119.070 -0.048 0.000 2.791 81 H HA -0.169 4.394 4.556 0.013 0.000 0.302 81 H C 0.837 176.140 175.328 -0.042 0.000 1.198 81 H CA 0.391 56.410 56.048 -0.048 0.000 1.145 81 H CB -0.959 28.781 29.762 -0.036 0.000 1.385 81 H HN 0.210 nan 8.280 nan 0.000 0.409 82 K N -0.049 120.386 120.400 0.059 0.000 2.426 82 K HA 0.391 4.718 4.320 0.011 0.000 0.193 82 K C 0.703 177.290 176.600 -0.022 0.000 1.028 82 K CA 0.709 57.006 56.287 0.017 0.000 1.047 82 K CB 0.857 33.363 32.500 0.010 0.000 0.821 82 K HN 0.317 nan 8.250 nan 0.000 0.513 83 A N 0.364 123.154 122.820 -0.051 0.000 2.572 83 A HA 0.274 4.601 4.320 0.011 0.000 0.295 83 A C -0.651 176.842 177.584 -0.152 0.000 1.072 83 A CA -0.766 51.212 52.037 -0.099 0.000 0.691 83 A CB 1.282 20.220 19.000 -0.105 0.000 1.291 83 A HN -0.046 nan 8.150 nan 0.000 0.404 84 D N 0.065 120.347 120.400 -0.198 0.000 2.240 84 D HA 0.177 4.824 4.640 0.011 0.000 0.206 84 D C 0.196 176.323 176.300 -0.288 0.000 0.963 84 D CA 1.302 55.144 54.000 -0.262 0.000 0.863 84 D CB 0.298 40.891 40.800 -0.344 0.000 0.973 84 D HN 0.454 nan 8.370 nan 0.000 0.501 85 L N -0.429 120.624 121.223 -0.283 0.000 2.415 85 L HA 0.621 4.968 4.340 0.011 0.000 0.256 85 L C -1.077 175.671 176.870 -0.204 0.000 1.010 85 L CA -1.117 53.565 54.840 -0.262 0.000 0.826 85 L CB 2.459 44.316 42.059 -0.336 0.000 1.405 85 L HN -0.276 nan 8.230 nan 0.000 0.410 86 A N 1.550 124.268 122.820 -0.169 0.000 2.363 86 A HA 0.721 5.047 4.320 0.011 0.000 0.296 86 A C -0.995 176.533 177.584 -0.093 0.000 1.237 86 A CA -0.417 51.539 52.037 -0.135 0.000 0.773 86 A CB 1.132 20.058 19.000 -0.124 0.000 1.153 86 A HN 0.337 nan 8.150 nan 0.000 0.473 87 V N 2.281 122.122 119.914 -0.120 0.000 2.293 87 V HA 0.757 4.884 4.120 0.011 0.000 0.275 87 V C 0.371 176.408 176.094 -0.095 0.000 1.021 87 V CA 0.555 62.797 62.300 -0.097 0.000 0.815 87 V CB 0.225 31.941 31.823 -0.180 0.000 1.025 87 V HN 1.377 nan 8.190 nan 0.000 0.448 88 A N 6.541 129.357 122.820 -0.008 0.000 2.493 88 A HA 0.851 5.178 4.320 0.011 0.000 0.300 88 A C -3.010 174.534 177.584 -0.068 0.000 1.152 88 A CA -0.970 51.030 52.037 -0.062 0.000 0.643 88 A CB 1.457 20.381 19.000 -0.127 0.000 1.316 88 A HN 0.408 nan 8.150 nan 0.000 0.469 89 P HA 0.301 nan 4.420 nan 0.000 0.230 89 P C -0.919 175.893 177.300 -0.813 0.000 1.791 89 P CA 0.194 62.544 63.100 -1.250 0.000 1.020 89 P CB -0.350 30.259 31.700 -1.819 0.000 1.977 90 L N 2.045 123.105 121.223 -0.273 0.000 2.255 90 L HA 0.540 4.887 4.340 0.011 0.000 0.289 90 L C 0.162 177.136 176.870 0.174 0.000 1.046 90 L CA -0.741 54.148 54.840 0.082 0.000 0.816 90 L CB 0.777 42.967 42.059 0.218 0.000 1.197 90 L HN 0.155 nan 8.230 nan 0.000 0.427 91 A N 6.183 129.105 122.820 0.170 0.000 2.488 91 A HA 0.350 4.676 4.320 0.011 0.000 0.249 91 A C 0.107 177.556 177.584 -0.225 0.000 1.083 91 A CA -0.165 51.915 52.037 0.071 0.000 0.768 91 A CB -0.347 18.671 19.000 0.030 0.000 1.017 91 A HN 0.726 nan 8.150 nan 0.000 0.496 92 I N 3.268 123.531 120.570 -0.512 0.000 2.379 92 I HA 0.246 4.423 4.170 0.011 0.000 0.290 92 I C 0.835 176.607 176.117 -0.575 0.000 1.063 92 I CA 0.347 60.963 61.300 -1.140 0.000 1.351 92 I CB 0.598 38.100 38.000 -0.830 0.000 1.410 92 I HN 0.797 nan 8.210 nan 0.000 0.505 93 T N 1.806 116.092 114.554 -0.448 0.000 2.916 93 T HA 0.266 4.622 4.350 0.011 0.000 0.292 93 T C 0.614 175.330 174.700 0.027 0.000 1.055 93 T CA -0.629 61.414 62.100 -0.095 0.000 1.009 93 T CB 1.444 70.337 68.868 0.041 0.000 1.118 93 T HN 0.446 nan 8.240 nan 0.000 0.497 94 Y N 2.149 122.444 120.300 -0.009 0.000 2.145 94 Y HA -0.108 4.449 4.550 0.012 0.000 0.286 94 Y C 2.465 178.417 175.900 0.087 0.000 1.145 94 Y CA 2.548 60.665 58.100 0.028 0.000 1.148 94 Y CB -0.701 37.771 38.460 0.020 0.000 0.981 94 Y HN 0.545 nan 8.280 nan 0.000 0.507 95 V N -1.157 118.864 119.914 0.179 0.000 2.490 95 V HA -0.225 3.901 4.120 0.011 0.000 0.250 95 V C 2.213 178.419 176.094 0.188 0.000 1.061 95 V CA 2.074 64.495 62.300 0.200 0.000 1.064 95 V CB -0.814 31.213 31.823 0.339 0.000 0.670 95 V HN 0.289 nan 8.190 nan 0.000 0.461 96 R N 0.410 121.003 120.500 0.156 0.000 2.090 96 R HA -0.020 4.327 4.340 0.011 0.000 0.228 96 R C 2.370 178.672 176.300 0.004 0.000 1.110 96 R CA 1.513 57.598 56.100 -0.024 0.000 0.973 96 R CB -0.335 30.107 30.300 0.237 0.000 0.869 96 R HN 0.631 nan 8.270 nan 0.000 0.440 97 E N 0.506 120.772 120.200 0.110 0.000 2.333 97 E HA -0.150 4.206 4.350 0.011 0.000 0.198 97 E C 1.411 177.949 176.600 -0.103 0.000 1.007 97 E CA 0.701 57.142 56.400 0.067 0.000 0.845 97 E CB 0.184 29.900 29.700 0.027 0.000 0.766 97 E HN 0.128 nan 8.360 nan 0.000 0.507 98 K N 0.161 120.459 120.400 -0.169 0.000 2.296 98 K HA -0.044 4.283 4.320 0.011 0.000 0.200 98 K C 1.982 178.502 176.600 -0.133 0.000 1.048 98 K CA 0.883 57.075 56.287 -0.158 0.000 0.966 98 K CB 0.363 32.788 32.500 -0.124 0.000 0.754 98 K HN 0.227 nan 8.250 nan 0.000 0.466 99 V N -2.029 117.753 119.914 -0.220 0.000 3.572 99 V HA 0.331 4.458 4.120 0.011 0.000 0.260 99 V C 0.853 176.773 176.094 -0.290 0.000 1.324 99 V CA -0.366 61.766 62.300 -0.281 0.000 1.068 99 V CB -0.307 31.209 31.823 -0.511 0.000 0.837 99 V HN 0.136 nan 8.190 nan 0.000 0.450 100 I N -2.822 117.559 120.570 -0.315 0.000 3.095 100 I HA 0.752 4.928 4.170 0.011 0.000 0.310 100 I C -1.637 174.290 176.117 -0.317 0.000 1.196 100 I CA -0.779 60.319 61.300 -0.337 0.000 0.985 100 I CB 2.307 40.016 38.000 -0.485 0.000 1.250 100 I HN -0.197 nan 8.210 nan 0.000 0.446 101 D N 1.924 122.138 120.400 -0.310 0.000 2.217 101 D HA 0.586 5.232 4.640 0.011 0.000 0.248 101 D C -1.286 174.807 176.300 -0.344 0.000 1.008 101 D CA 0.223 54.106 54.000 -0.196 0.000 0.914 101 D CB 1.987 42.730 40.800 -0.095 0.000 1.182 101 D HN 0.337 nan 8.370 nan 0.000 0.451 102 F N 0.060 119.991 119.950 -0.032 0.000 2.546 102 F HA 0.259 4.792 4.527 0.010 0.000 0.320 102 F C 1.061 176.869 175.800 0.012 0.000 1.076 102 F CA -0.808 57.187 58.000 -0.010 0.000 0.928 102 F CB 1.613 40.603 39.000 -0.016 0.000 1.189 102 F HN 0.159 nan 8.300 nan 0.000 0.465 103 S N 1.546 117.390 115.700 0.241 0.000 2.661 103 S HA 0.437 4.914 4.470 0.011 0.000 0.265 103 S C -0.095 174.604 174.600 0.165 0.000 1.225 103 S CA -1.013 57.291 58.200 0.173 0.000 0.986 103 S CB 0.634 63.945 63.200 0.185 0.000 1.008 103 S HN 0.389 nan 8.310 nan 0.000 0.565 104 K N 1.235 121.710 120.400 0.125 0.000 2.230 104 K HA 0.323 4.649 4.320 0.011 0.000 0.253 104 K C -2.549 174.102 176.600 0.084 0.000 1.008 104 K CA -1.741 54.597 56.287 0.084 0.000 0.910 104 K CB -0.560 31.984 32.500 0.074 0.000 0.994 104 K HN 0.449 nan 8.250 nan 0.000 0.495 105 P HA 0.023 nan 4.420 nan 0.000 0.268 105 P C 0.017 177.330 177.300 0.023 0.000 1.205 105 P CA 0.042 63.086 63.100 -0.093 0.000 0.771 105 P CB 0.122 31.735 31.700 -0.145 0.000 0.858 106 F N 0.351 120.378 119.950 0.129 0.000 2.678 106 F HA 0.563 5.096 4.527 0.010 0.000 0.305 106 F C 0.291 176.188 175.800 0.160 0.000 1.090 106 F CA -0.387 57.712 58.000 0.165 0.000 1.272 106 F CB 0.138 39.275 39.000 0.229 0.000 1.060 106 F HN 0.112 nan 8.300 nan 0.000 0.576 107 M N 1.523 121.078 119.600 -0.074 0.000 2.426 107 M HA 0.406 4.892 4.480 0.011 0.000 0.289 107 M C -1.544 174.576 176.300 -0.300 0.000 1.168 107 M CA -0.363 54.881 55.300 -0.095 0.000 0.933 107 M CB 2.117 34.729 32.600 0.021 0.000 1.750 107 M HN 0.146 nan 8.290 nan 0.000 0.494 108 T N 2.604 117.004 114.554 -0.256 0.000 2.888 108 T HA 0.893 5.249 4.350 0.011 0.000 0.284 108 T C -0.442 174.059 174.700 -0.330 0.000 1.017 108 T CA -0.655 61.271 62.100 -0.289 0.000 1.022 108 T CB 1.582 70.340 68.868 -0.185 0.000 1.013 108 T HN 0.818 nan 8.240 nan 0.000 0.465 109 L N -1.375 119.635 121.223 -0.355 0.000 2.947 109 L HA 1.023 5.369 4.340 0.011 0.000 0.272 109 L C -0.397 176.310 176.870 -0.271 0.000 1.071 109 L CA -1.262 53.388 54.840 -0.318 0.000 0.987 109 L CB 1.052 42.850 42.059 -0.435 0.000 1.577 109 L HN 1.079 nan 8.230 nan 0.000 0.373 110 G N -0.237 108.422 108.800 -0.235 0.000 2.703 110 G HA2 0.611 4.578 3.960 0.011 0.000 0.294 110 G HA3 0.611 4.578 3.960 0.011 0.000 0.294 110 G C -1.552 173.207 174.900 -0.234 0.000 1.451 110 G CA -0.861 44.093 45.100 -0.243 0.000 0.869 110 G HN 0.663 nan 8.290 nan 0.000 0.516 111 I N 1.372 121.749 120.570 -0.320 0.000 2.588 111 I HA 0.389 4.565 4.170 0.011 0.000 0.283 111 I C 0.816 176.803 176.117 -0.217 0.000 1.119 111 I CA 0.544 61.667 61.300 -0.295 0.000 1.419 111 I CB 1.381 39.098 38.000 -0.472 0.000 1.394 111 I HN 0.430 nan 8.210 nan 0.000 0.562 112 S N 5.862 121.480 115.700 -0.135 0.000 2.794 112 S HA 0.686 5.162 4.470 0.011 0.000 0.299 112 S C -0.867 173.692 174.600 -0.067 0.000 1.179 112 S CA -0.684 57.464 58.200 -0.087 0.000 0.838 112 S CB 1.245 64.415 63.200 -0.049 0.000 1.206 112 S HN 0.379 nan 8.310 nan 0.000 0.523 113 I N 2.332 122.879 120.570 -0.038 0.000 2.404 113 I HA 0.480 4.656 4.170 0.011 0.000 0.293 113 I C -1.020 175.127 176.117 0.050 0.000 0.992 113 I CA -0.714 60.568 61.300 -0.031 0.000 1.149 113 I CB 1.698 39.658 38.000 -0.066 0.000 1.315 113 I HN 0.387 nan 8.210 nan 0.000 0.446 114 L N 8.101 129.389 121.223 0.107 0.000 2.296 114 L HA 0.576 4.923 4.340 0.011 0.000 0.286 114 L C -1.340 175.697 176.870 0.278 0.000 1.023 114 L CA -0.011 54.946 54.840 0.194 0.000 0.812 114 L CB 0.858 43.076 42.059 0.266 0.000 1.223 114 L HN 0.501 nan 8.230 nan 0.000 0.421 115 Y N 3.629 123.970 120.300 0.068 0.000 2.705 115 Y HA 0.567 5.124 4.550 0.011 0.000 0.332 115 Y C -0.676 175.258 175.900 0.056 0.000 1.221 115 Y CA -1.369 56.766 58.100 0.058 0.000 1.059 115 Y CB 1.416 39.892 38.460 0.027 0.000 1.298 115 Y HN 0.623 nan 8.280 nan 0.000 0.459 116 R N 2.496 122.641 120.500 -0.592 0.000 2.615 116 R HA 0.354 4.700 4.340 0.011 0.000 0.270 116 R C -0.434 175.694 176.300 -0.287 0.000 1.081 116 R CA -0.801 55.048 56.100 -0.418 0.000 1.154 116 R CB 0.598 30.588 30.300 -0.516 0.000 1.063 116 R HN 0.558 nan 8.270 nan 0.000 0.519 117 K N -0.264 120.058 120.400 -0.131 0.000 2.132 117 K HA 0.433 4.759 4.320 0.011 0.000 0.241 117 K C 0.552 177.120 176.600 -0.053 0.000 1.000 117 K CA -0.196 56.061 56.287 -0.051 0.000 0.911 117 K CB 1.206 33.696 32.500 -0.017 0.000 1.093 117 K HN 0.683 nan 8.250 nan 0.000 0.460 118 G N -0.133 108.661 108.800 -0.010 0.000 2.175 118 G HA2 -0.283 3.683 3.960 0.011 0.000 0.244 118 G HA3 -0.283 3.683 3.960 0.011 0.000 0.244 118 G C 0.166 175.074 174.900 0.014 0.000 0.982 118 G CA 0.525 45.623 45.100 -0.004 0.000 0.641 118 G HN 1.081 nan 8.290 nan 0.000 0.527 119 T N -1.755 112.822 114.554 0.039 0.000 2.936 119 T HA 0.741 5.098 4.350 0.011 0.000 0.282 119 T C -0.669 174.092 174.700 0.102 0.000 1.003 119 T CA -0.697 61.459 62.100 0.095 0.000 1.005 119 T CB 2.447 71.444 68.868 0.214 0.000 1.097 119 T HN 0.026 nan 8.240 nan 0.000 0.532 120 P HA 0.251 nan 4.420 nan 0.000 0.249 120 P C 0.047 177.383 177.300 0.060 0.000 1.229 120 P CA -0.183 62.956 63.100 0.064 0.000 0.788 120 P CB 0.102 31.831 31.700 0.049 0.000 1.072 121 I N 1.803 122.430 120.570 0.094 0.000 2.517 121 I HA 0.024 4.200 4.170 0.011 0.000 0.285 121 I C 0.861 176.999 176.117 0.036 0.000 1.106 121 I CA 0.679 61.996 61.300 0.028 0.000 1.402 121 I CB 0.367 38.333 38.000 -0.056 0.000 1.399 121 I HN -0.083 nan 8.210 nan 0.000 0.535 122 D N 3.322 123.723 120.400 0.001 0.000 2.527 122 D HA 0.117 4.763 4.640 0.011 0.000 0.224 122 D C 0.025 176.320 176.300 -0.008 0.000 1.217 122 D CA 0.155 54.160 54.000 0.010 0.000 0.819 122 D CB 0.732 41.540 40.800 0.014 0.000 1.061 122 D HN 0.620 nan 8.370 nan 0.000 0.515 123 S N -2.009 113.670 115.700 -0.035 0.000 2.636 123 S HA 0.575 5.052 4.470 0.011 0.000 0.266 123 S C 0.909 175.470 174.600 -0.065 0.000 1.147 123 S CA -0.264 57.917 58.200 -0.032 0.000 0.815 123 S CB 0.669 63.862 63.200 -0.012 0.000 1.119 123 S HN -0.081 nan 8.310 nan 0.000 0.470 124 A N 0.851 123.657 122.820 -0.023 0.000 1.933 124 A HA -0.035 4.292 4.320 0.011 0.000 0.218 124 A C 1.668 179.217 177.584 -0.058 0.000 1.175 124 A CA 1.965 53.986 52.037 -0.028 0.000 0.628 124 A CB -1.209 17.900 19.000 0.182 0.000 0.814 124 A HN 0.844 nan 8.150 nan 0.000 0.444 125 D N 0.247 120.635 120.400 -0.020 0.000 2.123 125 D HA -0.147 4.499 4.640 0.011 0.000 0.196 125 D C 1.133 177.391 176.300 -0.071 0.000 0.992 125 D CA 1.546 55.522 54.000 -0.040 0.000 0.833 125 D CB -0.354 40.428 40.800 -0.030 0.000 0.954 125 D HN 0.375 nan 8.370 nan 0.000 0.455 126 D N 0.353 120.706 120.400 -0.078 0.000 2.178 126 D HA -0.081 4.566 4.640 0.011 0.000 0.201 126 D C 2.290 178.509 176.300 -0.135 0.000 0.980 126 D CA 0.302 54.252 54.000 -0.084 0.000 0.842 126 D CB -0.178 40.580 40.800 -0.070 0.000 0.948 126 D HN 0.266 nan 8.370 nan 0.000 0.472 127 L N 0.227 121.315 121.223 -0.224 0.000 2.095 127 L HA 0.003 4.350 4.340 0.011 0.000 0.204 127 L C 2.414 179.098 176.870 -0.311 0.000 1.080 127 L CA 0.812 55.441 54.840 -0.350 0.000 0.759 127 L CB -0.285 41.387 42.059 -0.644 0.000 0.914 127 L HN -0.034 nan 8.230 nan 0.000 0.439 128 A N 1.109 123.767 122.820 -0.270 0.000 1.969 128 A HA -0.206 4.121 4.320 0.011 0.000 0.218 128 A C 2.106 179.665 177.584 -0.043 0.000 1.169 128 A CA 1.674 53.634 52.037 -0.129 0.000 0.635 128 A CB -0.407 18.564 19.000 -0.049 0.000 0.810 128 A HN 0.529 nan 8.150 nan 0.000 0.445 129 K N -0.388 119.984 120.400 -0.048 0.000 2.525 129 K HA 0.029 4.356 4.320 0.011 0.000 0.192 129 K C 0.213 176.810 176.600 -0.006 0.000 1.029 129 K CA 0.549 56.825 56.287 -0.017 0.000 1.029 129 K CB -0.132 32.357 32.500 -0.019 0.000 0.814 129 K HN 0.627 nan 8.250 nan 0.000 0.503 130 Q N -0.574 119.215 119.800 -0.018 0.000 2.495 130 Q HA 0.310 4.656 4.340 0.011 0.000 0.287 130 Q C -0.108 175.895 176.000 0.005 0.000 1.078 130 Q CA -0.805 55.000 55.803 0.004 0.000 0.793 130 Q CB 1.685 30.422 28.738 -0.002 0.000 1.459 130 Q HN 0.076 nan 8.270 nan 0.000 0.422 131 T N -3.502 111.087 114.554 0.060 0.000 3.111 131 T HA 0.242 4.598 4.350 0.011 0.000 0.284 131 T C 0.902 175.703 174.700 0.169 0.000 0.983 131 T CA 0.056 62.245 62.100 0.148 0.000 0.900 131 T CB 0.130 69.148 68.868 0.250 0.000 1.132 131 T HN 0.642 nan 8.240 nan 0.000 0.531 132 K N 1.497 121.959 120.400 0.103 0.000 2.007 132 K HA 0.192 4.518 4.320 0.011 0.000 0.206 132 K C 0.470 177.147 176.600 0.128 0.000 1.047 132 K CA 0.533 56.884 56.287 0.107 0.000 0.937 132 K CB -0.136 32.413 32.500 0.082 0.000 0.718 132 K HN 0.406 nan 8.250 nan 0.000 0.438 133 I N 3.038 123.669 120.570 0.103 0.000 2.452 133 I HA 0.013 4.190 4.170 0.011 0.000 0.287 133 I C -0.016 176.174 176.117 0.123 0.000 1.079 133 I CA -0.026 61.347 61.300 0.123 0.000 1.387 133 I CB 1.011 39.045 38.000 0.057 0.000 1.404 133 I HN 0.258 nan 8.210 nan 0.000 0.522 134 E N 6.228 126.553 120.200 0.209 0.000 2.318 134 E HA 0.450 4.806 4.350 0.011 0.000 0.265 134 E C -1.426 175.256 176.600 0.136 0.000 1.069 134 E CA -0.506 56.033 56.400 0.231 0.000 0.893 134 E CB 1.536 31.456 29.700 0.367 0.000 1.076 134 E HN 0.485 nan 8.360 nan 0.000 0.414 135 Y N -1.841 118.519 120.300 0.100 0.000 2.571 135 Y HA 0.751 5.308 4.550 0.011 0.000 0.341 135 Y C -0.205 175.708 175.900 0.020 0.000 1.076 135 Y CA -1.011 56.941 58.100 -0.246 0.000 1.029 135 Y CB 1.419 39.679 38.460 -0.333 0.000 1.308 135 Y HN 0.586 nan 8.280 nan 0.000 0.461 136 G N 0.050 108.918 108.800 0.112 0.000 2.706 136 G HA2 0.875 4.842 3.960 0.011 0.000 0.307 136 G HA3 0.875 4.842 3.960 0.011 0.000 0.307 136 G C -1.883 173.137 174.900 0.199 0.000 1.307 136 G CA -0.512 44.771 45.100 0.305 0.000 0.790 136 G HN 1.395 nan 8.290 nan 0.000 0.503 137 A N -1.674 121.305 122.820 0.265 0.000 2.588 137 A HA 0.786 5.113 4.320 0.011 0.000 0.290 137 A C -0.963 176.826 177.584 0.342 0.000 1.136 137 A CA -0.233 51.803 52.037 -0.001 0.000 0.681 137 A CB 1.169 20.124 19.000 -0.075 0.000 1.282 137 A HN 1.949 nan 8.150 nan 0.000 0.421 138 V N 1.341 121.424 119.914 0.282 0.000 2.715 138 V HA 0.326 4.452 4.120 0.011 0.000 0.299 138 V C 0.652 176.890 176.094 0.240 0.000 1.054 138 V CA 0.357 62.864 62.300 0.344 0.000 1.077 138 V CB 0.788 32.805 31.823 0.323 0.000 0.972 138 V HN 1.016 nan 8.190 nan 0.000 0.484 139 E N 4.887 125.227 120.200 0.232 0.000 2.404 139 E HA 0.084 4.441 4.350 0.011 0.000 0.261 139 E C -0.166 176.547 176.600 0.188 0.000 1.074 139 E CA -0.033 56.487 56.400 0.199 0.000 0.917 139 E CB 0.290 30.091 29.700 0.167 0.000 0.965 139 E HN 0.750 nan 8.360 nan 0.000 0.433 140 D N 1.004 121.501 120.400 0.162 0.000 2.751 140 D HA -0.144 4.502 4.640 0.011 0.000 0.233 140 D C -0.020 176.393 176.300 0.188 0.000 1.149 140 D CA 1.475 55.565 54.000 0.149 0.000 0.682 140 D CB -1.399 39.488 40.800 0.146 0.000 1.068 140 D HN 0.655 nan 8.370 nan 0.000 0.429 141 G N -1.577 107.312 108.800 0.148 0.000 2.788 141 G HA2 0.633 4.600 3.960 0.011 0.000 0.293 141 G HA3 0.633 4.600 3.960 0.011 0.000 0.293 141 G C 0.954 175.897 174.900 0.071 0.000 1.305 141 G CA -0.020 45.136 45.100 0.093 0.000 1.005 141 G HN 0.124 nan 8.290 nan 0.000 0.496 142 A N -0.700 122.135 122.820 0.026 0.000 1.930 142 A HA 0.042 4.369 4.320 0.011 0.000 0.217 142 A C 2.376 179.998 177.584 0.062 0.000 1.175 142 A CA 2.532 54.601 52.037 0.053 0.000 0.627 142 A CB -0.892 18.120 19.000 0.021 0.000 0.815 142 A HN 0.570 nan 8.150 nan 0.000 0.443 143 T N -0.032 114.537 114.554 0.025 0.000 2.708 143 T HA -0.183 4.173 4.350 0.011 0.000 0.266 143 T C 2.000 176.859 174.700 0.265 0.000 1.037 143 T CA 1.653 63.812 62.100 0.098 0.000 1.146 143 T CB -0.300 68.564 68.868 -0.007 0.000 0.865 143 T HN 0.455 nan 8.240 nan 0.000 0.435 144 M N 1.517 121.215 119.600 0.163 0.000 2.080 144 M HA -0.138 4.349 4.480 0.011 0.000 0.260 144 M C 2.095 178.376 176.300 -0.031 0.000 1.068 144 M CA 1.931 57.325 55.300 0.157 0.000 1.109 144 M CB -1.436 31.260 32.600 0.160 0.000 1.342 144 M HN 0.190 nan 8.290 nan 0.000 0.405 145 T N 0.751 115.291 114.554 -0.024 0.000 2.788 145 T HA -0.171 4.186 4.350 0.011 0.000 0.268 145 T C 1.470 176.104 174.700 -0.110 0.000 1.044 145 T CA 1.638 63.671 62.100 -0.111 0.000 1.139 145 T CB -0.663 68.200 68.868 -0.008 0.000 0.867 145 T HN 0.502 nan 8.240 nan 0.000 0.454 146 F N 1.130 121.003 119.950 -0.127 0.000 2.095 146 F HA -0.069 4.463 4.527 0.010 0.000 0.298 146 F C 1.686 177.316 175.800 -0.284 0.000 1.104 146 F CA 1.208 59.087 58.000 -0.201 0.000 1.232 146 F CB -0.491 38.362 39.000 -0.245 0.000 0.987 146 F HN 0.105 nan 8.300 nan 0.000 0.475 147 F N 0.828 120.677 119.950 -0.167 0.000 2.206 147 F HA -0.076 4.456 4.527 0.009 0.000 0.298 147 F C 2.531 178.014 175.800 -0.529 0.000 1.090 147 F CA 1.712 59.592 58.000 -0.201 0.000 1.323 147 F CB -0.760 38.337 39.000 0.162 0.000 1.028 147 F HN -0.098 nan 8.300 nan 0.000 0.492 148 K N 0.871 120.723 120.400 -0.914 0.000 2.147 148 K HA -0.170 4.157 4.320 0.011 0.000 0.205 148 K C 1.295 177.507 176.600 -0.646 0.000 1.049 148 K CA 1.438 56.807 56.287 -1.530 0.000 0.936 148 K CB -0.043 31.600 32.500 -1.429 0.000 0.722 148 K HN 0.215 nan 8.250 nan 0.000 0.446 149 K N 0.239 120.368 120.400 -0.453 0.000 2.358 149 K HA 0.087 4.414 4.320 0.011 0.000 0.197 149 K C 0.220 176.634 176.600 -0.309 0.000 1.025 149 K CA -0.234 55.874 56.287 -0.299 0.000 1.104 149 K CB 0.928 33.293 32.500 -0.225 0.000 0.855 149 K HN -0.066 nan 8.250 nan 0.000 0.531 150 S N 1.387 116.843 115.700 -0.407 0.000 2.549 150 S HA 0.100 4.576 4.470 0.011 0.000 0.279 150 S C 0.595 175.090 174.600 -0.175 0.000 1.321 150 S CA -0.202 57.763 58.200 -0.392 0.000 1.054 150 S CB 0.607 63.497 63.200 -0.517 0.000 0.899 150 S HN 0.159 nan 8.310 nan 0.000 0.497 151 K N 3.674 123.984 120.400 -0.151 0.000 2.358 151 K HA 0.295 4.622 4.320 0.011 0.000 0.197 151 K C -0.253 176.293 176.600 -0.089 0.000 1.025 151 K CA 0.040 56.273 56.287 -0.090 0.000 1.104 151 K CB 0.212 32.662 32.500 -0.083 0.000 0.855 151 K HN 0.591 nan 8.250 nan 0.000 0.531 152 I N 2.429 122.928 120.570 -0.119 0.000 2.379 152 I HA -0.097 4.079 4.170 0.011 0.000 0.290 152 I C 1.705 177.720 176.117 -0.170 0.000 1.063 152 I CA -0.189 60.998 61.300 -0.187 0.000 1.351 152 I CB 1.308 39.112 38.000 -0.326 0.000 1.410 152 I HN 0.198 nan 8.210 nan 0.000 0.505 153 S N 3.419 119.039 115.700 -0.134 0.000 2.393 153 S HA -0.308 4.168 4.470 0.011 0.000 0.235 153 S C 1.786 176.350 174.600 -0.059 0.000 1.061 153 S CA 2.383 60.539 58.200 -0.074 0.000 1.129 153 S CB -0.848 62.310 63.200 -0.070 0.000 1.011 153 S HN 0.740 nan 8.310 nan 0.000 0.436 154 T N 1.265 115.717 114.554 -0.169 0.000 2.720 154 T HA -0.099 4.257 4.350 0.011 0.000 0.268 154 T C 1.564 176.351 174.700 0.145 0.000 1.037 154 T CA 1.909 63.953 62.100 -0.093 0.000 1.144 154 T CB -0.655 68.076 68.868 -0.229 0.000 0.864 154 T HN 0.686 nan 8.240 nan 0.000 0.444 155 Y N 0.843 121.206 120.300 0.105 0.000 2.286 155 Y HA -0.053 4.504 4.550 0.011 0.000 0.293 155 Y C 2.796 178.869 175.900 0.288 0.000 1.124 155 Y CA 0.248 58.473 58.100 0.207 0.000 1.178 155 Y CB -0.077 38.308 38.460 -0.125 0.000 1.010 155 Y HN 0.207 nan 8.280 nan 0.000 0.536 156 D N 1.325 121.894 120.400 0.281 0.000 2.144 156 D HA -0.196 4.450 4.640 0.011 0.000 0.199 156 D C 1.890 178.377 176.300 0.312 0.000 0.984 156 D CA 1.179 55.338 54.000 0.265 0.000 0.834 156 D CB 0.015 40.892 40.800 0.130 0.000 0.955 156 D HN 0.278 nan 8.370 nan 0.000 0.465 157 K N -0.423 120.127 120.400 0.251 0.000 2.217 157 K HA -0.019 4.308 4.320 0.011 0.000 0.202 157 K C 2.347 179.137 176.600 0.316 0.000 1.051 157 K CA 0.403 56.826 56.287 0.227 0.000 0.952 157 K CB 0.093 32.684 32.500 0.152 0.000 0.736 157 K HN 0.121 nan 8.250 nan 0.000 0.453 158 M N -0.539 119.305 119.600 0.407 0.000 2.200 158 M HA -0.129 4.358 4.480 0.011 0.000 0.265 158 M C 1.897 178.518 176.300 0.536 0.000 1.066 158 M CA 1.143 56.740 55.300 0.494 0.000 1.127 158 M CB -0.234 32.629 32.600 0.439 0.000 1.379 158 M HN 0.383 nan 8.290 nan 0.000 0.420 159 W N 1.044 122.560 121.300 0.359 0.000 2.381 159 W HA -0.159 4.504 4.660 0.005 0.000 0.301 159 W C 2.156 178.794 176.519 0.199 0.000 1.205 159 W CA 1.429 58.935 57.345 0.269 0.000 1.285 159 W CB -0.102 29.512 29.460 0.256 0.000 1.133 159 W HN 0.205 nan 8.180 nan 0.000 0.521 160 A N 0.705 123.571 122.820 0.077 0.000 1.917 160 A HA -0.292 4.035 4.320 0.011 0.000 0.219 160 A C 1.857 179.365 177.584 -0.127 0.000 1.182 160 A CA 1.881 53.872 52.037 -0.077 0.000 0.633 160 A CB -1.610 17.434 19.000 0.074 0.000 0.819 160 A HN 0.475 nan 8.150 nan 0.000 0.448 161 F N 0.229 120.106 119.950 -0.121 0.000 2.051 161 F HA -0.208 4.325 4.527 0.011 0.000 0.296 161 F C 2.457 178.072 175.800 -0.309 0.000 1.122 161 F CA 2.346 60.241 58.000 -0.175 0.000 1.201 161 F CB -0.301 38.630 39.000 -0.115 0.000 0.978 161 F HN 0.167 nan 8.300 nan 0.000 0.472 162 M N -0.604 118.947 119.600 -0.080 0.000 2.080 162 M HA -0.250 4.236 4.480 0.011 0.000 0.260 162 M C 2.541 178.520 176.300 -0.535 0.000 1.068 162 M CA 1.981 57.132 55.300 -0.248 0.000 1.109 162 M CB -0.957 31.598 32.600 -0.075 0.000 1.342 162 M HN 0.306 nan 8.290 nan 0.000 0.405 163 S N 0.606 115.739 115.700 -0.945 0.000 2.374 163 S HA -0.167 4.309 4.470 0.011 0.000 0.227 163 S C 1.964 176.278 174.600 -0.477 0.000 1.037 163 S CA 2.089 59.732 58.200 -0.929 0.000 1.024 163 S CB -0.373 62.107 63.200 -1.200 0.000 0.861 163 S HN 0.634 nan 8.310 nan 0.000 0.456 164 S N 0.370 115.813 115.700 -0.428 0.000 2.515 164 S HA 0.108 4.585 4.470 0.011 0.000 0.231 164 S C 1.190 175.595 174.600 -0.326 0.000 0.987 164 S CA 0.144 58.151 58.200 -0.321 0.000 0.936 164 S CB -0.271 62.752 63.200 -0.296 0.000 0.766 164 S HN 0.636 nan 8.310 nan 0.000 0.528 165 R N 0.159 120.429 120.500 -0.385 0.000 2.642 165 R HA 0.361 4.707 4.340 0.011 0.000 0.435 165 R C 1.459 177.629 176.300 -0.218 0.000 1.046 165 R CA -0.303 55.604 56.100 -0.321 0.000 1.103 165 R CB 0.069 30.093 30.300 -0.461 0.000 1.425 165 R HN 0.344 nan 8.270 nan 0.000 0.586 166 R N 1.905 122.286 120.500 -0.198 0.000 2.162 166 R HA -0.273 4.073 4.340 0.011 0.000 0.245 166 R C 1.340 177.614 176.300 -0.044 0.000 1.129 166 R CA 2.253 58.286 56.100 -0.112 0.000 0.940 166 R CB -0.009 30.236 30.300 -0.091 0.000 0.875 166 R HN 0.332 nan 8.270 nan 0.000 0.437 167 Q N -0.526 119.245 119.800 -0.050 0.000 2.291 167 Q HA -0.061 4.286 4.340 0.011 0.000 0.205 167 Q C 2.064 178.045 176.000 -0.031 0.000 0.970 167 Q CA 1.576 57.363 55.803 -0.026 0.000 0.876 167 Q CB 0.224 28.944 28.738 -0.030 0.000 0.935 167 Q HN 0.394 nan 8.270 nan 0.000 0.455 168 S N 0.215 115.883 115.700 -0.054 0.000 2.439 168 S HA -0.049 4.427 4.470 0.011 0.000 0.224 168 S C 2.004 176.585 174.600 -0.031 0.000 1.029 168 S CA 0.984 59.150 58.200 -0.056 0.000 0.946 168 S CB 0.358 63.511 63.200 -0.077 0.000 0.797 168 S HN 0.415 nan 8.310 nan 0.000 0.504 169 V N -1.337 118.585 119.914 0.014 0.000 3.621 169 V HA 0.441 4.567 4.120 0.011 0.000 0.263 169 V C 0.257 176.496 176.094 0.241 0.000 1.272 169 V CA 0.008 62.403 62.300 0.158 0.000 1.080 169 V CB -0.434 31.509 31.823 0.199 0.000 0.816 169 V HN 0.214 nan 8.190 nan 0.000 0.451 170 L N 3.349 124.665 121.223 0.155 0.000 2.265 170 L HA 0.558 4.905 4.340 0.011 0.000 0.288 170 L C 0.060 177.035 176.870 0.175 0.000 1.058 170 L CA -0.527 54.440 54.840 0.211 0.000 0.809 170 L CB 1.494 43.657 42.059 0.172 0.000 1.179 170 L HN 0.299 nan 8.230 nan 0.000 0.429 171 V N 0.959 121.014 119.914 0.235 0.000 3.234 171 V HA 0.422 4.549 4.120 0.011 0.000 0.317 171 V C 0.958 177.147 176.094 0.159 0.000 1.081 171 V CA -0.835 61.554 62.300 0.148 0.000 1.037 171 V CB 1.565 33.443 31.823 0.092 0.000 1.148 171 V HN 0.625 nan 8.190 nan 0.000 0.453 172 K N 0.691 121.157 120.400 0.111 0.000 2.305 172 K HA 0.171 4.497 4.320 0.011 0.000 0.199 172 K C 0.753 177.444 176.600 0.152 0.000 1.047 172 K CA 1.200 57.557 56.287 0.117 0.000 0.976 172 K CB 0.071 32.617 32.500 0.077 0.000 0.765 172 K HN 1.013 nan 8.250 nan 0.000 0.474 173 S N -0.997 114.798 115.700 0.160 0.000 2.596 173 S HA 0.346 4.822 4.470 0.011 0.000 0.270 173 S C 0.320 175.058 174.600 0.229 0.000 1.155 173 S CA -0.912 57.408 58.200 0.201 0.000 0.827 173 S CB 1.264 64.549 63.200 0.141 0.000 1.130 173 S HN -0.126 nan 8.310 nan 0.000 0.467 174 N N 0.879 119.765 118.700 0.309 0.000 2.244 174 N HA -0.099 4.647 4.740 0.011 0.000 0.183 174 N C 1.415 177.018 175.510 0.154 0.000 1.016 174 N CA 1.411 54.696 53.050 0.391 0.000 0.866 174 N CB -0.387 38.357 38.487 0.429 0.000 0.980 174 N HN 0.795 nan 8.380 nan 0.000 0.430 175 E N 1.644 121.919 120.200 0.124 0.000 2.110 175 E HA -0.156 4.201 4.350 0.011 0.000 0.193 175 E C 1.716 178.299 176.600 -0.028 0.000 0.988 175 E CA 1.097 57.536 56.400 0.064 0.000 0.804 175 E CB -0.182 29.565 29.700 0.079 0.000 0.745 175 E HN 0.406 nan 8.360 nan 0.000 0.458 176 E N -1.048 119.126 120.200 -0.043 0.000 2.153 176 E HA -0.125 4.232 4.350 0.011 0.000 0.194 176 E C 1.877 178.324 176.600 -0.256 0.000 0.988 176 E CA 1.076 57.416 56.400 -0.101 0.000 0.811 176 E CB -0.368 29.302 29.700 -0.051 0.000 0.746 176 E HN 0.387 nan 8.360 nan 0.000 0.466 177 G N 0.763 109.258 108.800 -0.509 0.000 2.421 177 G HA2 -0.161 3.806 3.960 0.011 0.000 0.217 177 G HA3 -0.161 3.806 3.960 0.011 0.000 0.217 177 G C 1.530 176.023 174.900 -0.679 0.000 1.143 177 G CA 0.421 44.860 45.100 -1.101 0.000 0.784 177 G HN 0.191 nan 8.290 nan 0.000 0.541 178 I N 0.161 120.494 120.570 -0.395 0.000 2.163 178 I HA -0.145 4.031 4.170 0.011 0.000 0.240 178 I C 2.918 179.020 176.117 -0.025 0.000 1.081 178 I CA 0.806 62.066 61.300 -0.068 0.000 1.353 178 I CB -0.179 37.850 38.000 0.048 0.000 1.054 178 I HN 0.070 nan 8.210 nan 0.000 0.407 179 Q N 0.538 120.307 119.800 -0.051 0.000 2.135 179 Q HA -0.251 4.096 4.340 0.011 0.000 0.204 179 Q C 2.233 178.210 176.000 -0.038 0.000 0.981 179 Q CA 1.538 57.321 55.803 -0.032 0.000 0.856 179 Q CB -0.522 28.192 28.738 -0.038 0.000 0.902 179 Q HN 0.488 nan 8.270 nan 0.000 0.425 180 R N 0.185 120.633 120.500 -0.086 0.000 2.092 180 R HA -0.072 4.275 4.340 0.011 0.000 0.231 180 R C 2.137 178.481 176.300 0.073 0.000 1.119 180 R CA 0.932 56.969 56.100 -0.106 0.000 0.970 180 R CB 0.016 30.087 30.300 -0.382 0.000 0.864 180 R HN 0.046 nan 8.270 nan 0.000 0.440 181 V N 1.261 121.297 119.914 0.205 0.000 2.594 181 V HA -0.209 3.918 4.120 0.011 0.000 0.253 181 V C 2.076 178.240 176.094 0.118 0.000 1.069 181 V CA 1.458 63.922 62.300 0.274 0.000 1.082 181 V CB -0.287 31.695 31.823 0.266 0.000 0.680 181 V HN 0.356 nan 8.190 nan 0.000 0.469 182 L N 0.132 121.393 121.223 0.063 0.000 2.418 182 L HA -0.023 4.324 4.340 0.011 0.000 0.218 182 L C 2.416 179.294 176.870 0.013 0.000 1.125 182 L CA 1.535 56.388 54.840 0.023 0.000 0.835 182 L CB -0.434 41.633 42.059 0.014 0.000 0.953 182 L HN 0.568 nan 8.230 nan 0.000 0.454 183 T N -5.044 109.521 114.554 0.017 0.000 3.000 183 T HA 0.153 4.509 4.350 0.011 0.000 0.248 183 T C 0.763 175.475 174.700 0.020 0.000 1.034 183 T CA 0.310 62.414 62.100 0.006 0.000 1.060 183 T CB 0.261 69.121 68.868 -0.012 0.000 0.983 183 T HN 0.237 nan 8.240 nan 0.000 0.482 184 S N -0.010 115.720 115.700 0.050 0.000 2.697 184 S HA 0.491 4.968 4.470 0.011 0.000 0.289 184 S C -1.173 173.522 174.600 0.157 0.000 1.149 184 S CA -0.800 57.447 58.200 0.078 0.000 0.850 184 S CB 1.455 64.687 63.200 0.053 0.000 1.151 184 S HN 0.042 nan 8.310 nan 0.000 0.491 185 D N 1.215 121.720 120.400 0.176 0.000 2.541 185 D HA 0.205 4.851 4.640 0.011 0.000 0.231 185 D C -1.391 175.141 176.300 0.386 0.000 1.163 185 D CA 0.316 54.468 54.000 0.254 0.000 1.077 185 D CB -0.693 40.228 40.800 0.201 0.000 1.110 185 D HN 0.504 nan 8.370 nan 0.000 0.499 186 Y N 0.957 121.426 120.300 0.282 0.000 2.457 186 Y HA 0.512 5.068 4.550 0.010 0.000 0.343 186 Y C -1.229 174.916 175.900 0.409 0.000 0.994 186 Y CA -1.039 57.228 58.100 0.278 0.000 1.031 186 Y CB 1.570 40.134 38.460 0.173 0.000 1.246 186 Y HN 0.208 nan 8.280 nan 0.000 0.449 187 A N 5.560 128.265 122.820 -0.192 0.000 2.324 187 A HA 0.700 5.026 4.320 0.011 0.000 0.330 187 A C -2.107 175.260 177.584 -0.363 0.000 1.165 187 A CA -0.451 51.494 52.037 -0.154 0.000 0.813 187 A CB 0.525 19.294 19.000 -0.386 0.000 1.197 187 A HN 0.614 nan 8.150 nan 0.000 0.484 188 F N 2.996 122.799 119.950 -0.244 0.000 2.493 188 F HA 0.513 5.045 4.527 0.009 0.000 0.329 188 F C -0.834 174.931 175.800 -0.058 0.000 1.126 188 F CA -1.450 56.456 58.000 -0.157 0.000 0.937 188 F CB 1.527 40.571 39.000 0.072 0.000 1.146 188 F HN 0.331 nan 8.300 nan 0.000 0.442 189 L N 8.018 128.924 121.223 -0.528 0.000 2.260 189 L HA 0.462 4.808 4.340 0.011 0.000 0.289 189 L C -0.168 176.326 176.870 -0.627 0.000 1.057 189 L CA -0.010 54.567 54.840 -0.438 0.000 0.811 189 L CB 0.390 42.237 42.059 -0.353 0.000 1.184 189 L HN 0.850 nan 8.230 nan 0.000 0.429 190 M N 1.498 120.889 119.600 -0.349 0.000 2.924 190 M HA 0.542 5.028 4.480 0.011 0.000 0.271 190 M C -1.100 175.145 176.300 -0.092 0.000 1.280 190 M CA -0.989 54.165 55.300 -0.242 0.000 0.813 190 M CB 2.329 34.834 32.600 -0.158 0.000 1.658 190 M HN 0.224 nan 8.290 nan 0.000 0.467 191 E N 1.437 121.620 120.200 -0.028 0.000 2.344 191 E HA 0.164 4.520 4.350 0.011 0.000 0.270 191 E C 0.828 177.464 176.600 0.061 0.000 1.021 191 E CA 0.223 56.618 56.400 -0.008 0.000 0.887 191 E CB 1.218 30.937 29.700 0.030 0.000 0.997 191 E HN 0.774 nan 8.360 nan 0.000 0.429 192 S N 2.032 117.731 115.700 -0.001 0.000 2.392 192 S HA -0.287 4.189 4.470 0.011 0.000 0.232 192 S C 1.927 176.595 174.600 0.114 0.000 1.041 192 S CA 1.970 60.189 58.200 0.031 0.000 1.026 192 S CB -0.881 62.296 63.200 -0.038 0.000 0.845 192 S HN 0.716 nan 8.310 nan 0.000 0.465 193 T N -0.000 114.629 114.554 0.126 0.000 2.708 193 T HA -0.122 4.234 4.350 0.011 0.000 0.266 193 T C 1.930 176.978 174.700 0.581 0.000 1.037 193 T CA 1.876 64.131 62.100 0.258 0.000 1.146 193 T CB -1.546 67.476 68.868 0.257 0.000 0.865 193 T HN 0.504 nan 8.240 nan 0.000 0.435 194 T N 2.125 117.002 114.554 0.537 0.000 2.857 194 T HA 0.190 4.546 4.350 0.011 0.000 0.266 194 T C 2.001 176.948 174.700 0.412 0.000 1.048 194 T CA 0.885 63.293 62.100 0.514 0.000 1.139 194 T CB -0.439 68.708 68.868 0.466 0.000 0.874 194 T HN 0.355 nan 8.240 nan 0.000 0.455 195 I N 1.183 121.938 120.570 0.308 0.000 2.264 195 I HA -0.187 3.990 4.170 0.011 0.000 0.248 195 I C 2.780 179.041 176.117 0.239 0.000 1.111 195 I CA 1.351 62.794 61.300 0.238 0.000 1.382 195 I CB -0.362 37.735 38.000 0.162 0.000 1.060 195 I HN 0.359 nan 8.210 nan 0.000 0.418 196 E N 1.018 121.393 120.200 0.293 0.000 2.058 196 E HA -0.287 4.069 4.350 0.011 0.000 0.194 196 E C 2.221 179.022 176.600 0.335 0.000 0.997 196 E CA 1.571 58.150 56.400 0.299 0.000 0.801 196 E CB -0.153 29.751 29.700 0.341 0.000 0.746 196 E HN 0.409 nan 8.360 nan 0.000 0.450 197 F N 0.867 120.978 119.950 0.268 0.000 2.102 197 F HA -0.208 4.326 4.527 0.011 0.000 0.298 197 F C 2.093 177.902 175.800 0.014 0.000 1.105 197 F CA 1.382 59.381 58.000 -0.001 0.000 1.239 197 F CB -0.395 38.404 39.000 -0.335 0.000 0.991 197 F HN -0.115 nan 8.300 nan 0.000 0.474 198 V N 0.368 120.354 119.914 0.119 0.000 2.295 198 V HA -0.335 3.792 4.120 0.011 0.000 0.246 198 V C 2.598 178.674 176.094 -0.030 0.000 1.049 198 V CA 2.476 64.798 62.300 0.036 0.000 1.024 198 V CB -1.473 30.453 31.823 0.171 0.000 0.648 198 V HN 0.624 nan 8.190 nan 0.000 0.447 199 T N -1.811 112.761 114.554 0.029 0.000 2.962 199 T HA -0.253 4.103 4.350 0.011 0.000 0.270 199 T C 1.734 176.417 174.700 -0.027 0.000 1.088 199 T CA 1.561 63.671 62.100 0.017 0.000 1.127 199 T CB -0.278 68.622 68.868 0.054 0.000 0.883 199 T HN 0.417 nan 8.240 nan 0.000 0.493 200 Q N 1.286 121.046 119.800 -0.066 0.000 2.230 200 Q HA 0.100 4.446 4.340 0.011 0.000 0.202 200 Q C 2.124 178.034 176.000 -0.150 0.000 0.963 200 Q CA 1.223 56.971 55.803 -0.092 0.000 0.866 200 Q CB -0.068 28.609 28.738 -0.103 0.000 0.931 200 Q HN 0.565 nan 8.270 nan 0.000 0.452 201 R N -0.527 119.840 120.500 -0.222 0.000 2.397 201 R HA 0.240 4.586 4.340 0.011 0.000 0.241 201 R C -0.141 176.092 176.300 -0.112 0.000 0.914 201 R CA 0.028 56.006 56.100 -0.202 0.000 1.071 201 R CB 0.561 30.663 30.300 -0.331 0.000 1.116 201 R HN -0.003 nan 8.270 nan 0.000 0.524 202 N N 0.790 119.444 118.700 -0.077 0.000 2.648 202 N HA 0.013 4.759 4.740 0.011 0.000 0.261 202 N C 0.635 176.130 175.510 -0.026 0.000 1.138 202 N CA -0.252 52.774 53.050 -0.040 0.000 0.804 202 N CB 0.943 39.418 38.487 -0.020 0.000 1.237 202 N HN 0.173 nan 8.380 nan 0.000 0.532 203 C N 1.403 120.687 119.300 -0.026 0.000 2.413 203 C HA 0.067 4.533 4.460 0.011 0.000 0.292 203 C C 1.552 176.533 174.990 -0.014 0.000 1.435 203 C CA 0.056 59.063 59.018 -0.018 0.000 1.791 203 C CB -0.760 26.969 27.740 -0.018 0.000 1.784 203 C HN 0.537 nan 8.230 nan 0.000 0.548 204 N N 0.772 119.462 118.700 -0.017 0.000 2.422 204 N HA 0.246 4.993 4.740 0.011 0.000 0.181 204 N C 0.394 175.889 175.510 -0.024 0.000 1.080 204 N CA 0.506 53.543 53.050 -0.023 0.000 0.893 204 N CB 0.160 38.631 38.487 -0.026 0.000 0.973 204 N HN 0.604 nan 8.380 nan 0.000 0.456 205 L N -0.413 120.807 121.223 -0.006 0.000 2.352 205 L HA 0.475 4.822 4.340 0.011 0.000 0.269 205 L C 0.356 177.243 176.870 0.030 0.000 1.034 205 L CA -0.344 54.505 54.840 0.014 0.000 0.806 205 L CB 2.031 44.115 42.059 0.041 0.000 1.244 205 L HN -0.189 nan 8.230 nan 0.000 0.447 206 T N 0.126 114.712 114.554 0.054 0.000 2.840 206 T HA 0.176 4.532 4.350 0.011 0.000 0.317 206 T C -1.339 173.416 174.700 0.092 0.000 1.401 206 T CA -0.533 61.605 62.100 0.063 0.000 1.028 206 T CB 1.948 70.846 68.868 0.050 0.000 1.317 206 T HN 0.643 nan 8.240 nan 0.000 0.495 207 Q N 2.729 122.576 119.800 0.078 0.000 2.293 207 Q HA 0.480 4.826 4.340 0.011 0.000 0.251 207 Q C -0.799 175.242 176.000 0.068 0.000 0.930 207 Q CA -0.596 55.252 55.803 0.075 0.000 0.893 207 Q CB 0.521 29.293 28.738 0.057 0.000 1.215 207 Q HN 0.502 nan 8.270 nan 0.000 0.425 208 I N 3.934 124.540 120.570 0.060 0.000 2.339 208 I HA 0.423 4.600 4.170 0.011 0.000 0.290 208 I C 0.879 177.004 176.117 0.013 0.000 0.994 208 I CA 0.633 61.961 61.300 0.045 0.000 1.191 208 I CB 0.063 38.087 38.000 0.039 0.000 1.343 208 I HN 0.971 nan 8.210 nan 0.000 0.458 209 G N 5.131 113.939 108.800 0.013 0.000 2.645 209 G HA2 -0.053 3.913 3.960 0.011 0.000 0.239 209 G HA3 -0.053 3.913 3.960 0.011 0.000 0.239 209 G C 0.090 174.990 174.900 -0.000 0.000 1.331 209 G CA -0.255 44.847 45.100 0.004 0.000 0.890 209 G HN 0.972 nan 8.290 nan 0.000 0.572 210 G N -1.758 107.038 108.800 -0.006 0.000 2.736 210 G HA2 0.677 4.643 3.960 0.011 0.000 0.229 210 G HA3 0.677 4.643 3.960 0.011 0.000 0.229 210 G C -0.655 174.223 174.900 -0.037 0.000 1.380 210 G CA -0.564 44.525 45.100 -0.017 0.000 1.040 210 G HN 0.910 nan 8.290 nan 0.000 0.568 211 L N 0.461 121.651 121.223 -0.055 0.000 2.331 211 L HA 0.368 4.715 4.340 0.011 0.000 0.278 211 L C 1.503 178.308 176.870 -0.108 0.000 1.106 211 L CA 0.028 54.809 54.840 -0.098 0.000 0.824 211 L CB 1.333 43.326 42.059 -0.111 0.000 1.142 211 L HN 0.422 nan 8.230 nan 0.000 0.443 212 I N 1.590 122.049 120.570 -0.185 0.000 2.876 212 I HA -0.047 4.129 4.170 0.011 0.000 0.264 212 I C 0.290 176.242 176.117 -0.275 0.000 1.204 212 I CA 0.581 61.748 61.300 -0.222 0.000 1.485 212 I CB 0.009 37.742 38.000 -0.445 0.000 1.103 212 I HN 0.749 nan 8.210 nan 0.000 0.446 213 D N -1.226 118.965 120.400 -0.348 0.000 2.768 213 D HA 0.201 4.848 4.640 0.011 0.000 0.327 213 D C -0.974 175.182 176.300 -0.241 0.000 1.302 213 D CA -0.511 53.306 54.000 -0.305 0.000 0.897 213 D CB 1.707 42.173 40.800 -0.555 0.000 1.420 213 D HN -0.225 nan 8.370 nan 0.000 0.494 214 S N -0.985 114.599 115.700 -0.193 0.000 2.614 214 S HA 0.672 5.149 4.470 0.011 0.000 0.288 214 S C -0.956 173.535 174.600 -0.182 0.000 1.137 214 S CA -0.622 57.473 58.200 -0.175 0.000 0.992 214 S CB 0.490 63.615 63.200 -0.126 0.000 1.026 214 S HN 0.717 nan 8.310 nan 0.000 0.486 215 K N 2.295 122.563 120.400 -0.221 0.000 2.373 215 K HA 0.840 5.167 4.320 0.011 0.000 0.274 215 K C -0.431 175.993 176.600 -0.293 0.000 1.024 215 K CA -1.153 54.995 56.287 -0.232 0.000 0.867 215 K CB 0.808 33.169 32.500 -0.232 0.000 1.524 215 K HN 0.685 nan 8.250 nan 0.000 0.406 216 G N -0.333 108.275 108.800 -0.320 0.000 2.690 216 G HA2 0.497 4.463 3.960 0.011 0.000 0.291 216 G HA3 0.497 4.463 3.960 0.011 0.000 0.291 216 G C -2.003 172.672 174.900 -0.374 0.000 1.403 216 G CA -0.859 44.006 45.100 -0.393 0.000 0.864 216 G HN 0.417 nan 8.290 nan 0.000 0.480 217 Y N -0.241 119.752 120.300 -0.511 0.000 2.323 217 Y HA 0.585 5.141 4.550 0.011 0.000 0.331 217 Y C 0.944 176.282 175.900 -0.935 0.000 1.092 217 Y CA -0.514 57.182 58.100 -0.675 0.000 1.150 217 Y CB 2.340 40.290 38.460 -0.850 0.000 1.200 217 Y HN 0.735 nan 8.280 nan 0.000 0.472 218 G N 1.289 109.974 108.800 -0.192 0.000 2.672 218 G HA2 0.502 4.468 3.960 0.011 0.000 0.292 218 G HA3 0.502 4.468 3.960 0.011 0.000 0.292 218 G C -1.730 173.443 174.900 0.455 0.000 1.375 218 G CA -0.749 44.419 45.100 0.113 0.000 0.890 218 G HN 0.411 nan 8.290 nan 0.000 0.476 219 V N 0.496 120.680 119.914 0.450 0.000 2.530 219 V HA 0.552 4.678 4.120 0.011 0.000 0.282 219 V C 1.174 177.330 176.094 0.104 0.000 1.048 219 V CA 0.288 62.748 62.300 0.267 0.000 0.997 219 V CB 1.072 32.993 31.823 0.164 0.000 0.987 219 V HN 0.933 nan 8.190 nan 0.000 0.477 220 G N 3.172 111.937 108.800 -0.058 0.000 2.389 220 G HA2 0.683 4.650 3.960 0.011 0.000 0.317 220 G HA3 0.683 4.650 3.960 0.011 0.000 0.317 220 G C -0.213 174.532 174.900 -0.259 0.000 1.137 220 G CA -0.010 44.882 45.100 -0.346 0.000 0.870 220 G HN 0.878 nan 8.290 nan 0.000 0.496 221 T N -0.625 113.754 114.554 -0.293 0.000 2.883 221 T HA 0.687 5.044 4.350 0.011 0.000 0.301 221 T C -3.203 171.369 174.700 -0.213 0.000 1.158 221 T CA -1.794 60.181 62.100 -0.208 0.000 1.007 221 T CB 2.351 71.144 68.868 -0.125 0.000 1.186 221 T HN 0.242 nan 8.240 nan 0.000 0.499 222 P HA 0.172 nan 4.420 nan 0.000 0.269 222 P C 0.006 177.250 177.300 -0.094 0.000 1.209 222 P CA -0.492 62.535 63.100 -0.122 0.000 0.776 222 P CB 0.288 31.867 31.700 -0.202 0.000 0.876 223 M N 2.438 121.999 119.600 -0.066 0.000 2.251 223 M HA 0.188 4.674 4.480 0.011 0.000 0.343 223 M C 1.195 177.481 176.300 -0.024 0.000 1.245 223 M CA 1.793 57.056 55.300 -0.061 0.000 1.061 223 M CB -0.724 31.840 32.600 -0.059 0.000 1.723 223 M HN 0.744 nan 8.290 nan 0.000 0.449 224 G N 2.570 111.351 108.800 -0.032 0.000 2.179 224 G HA2 -0.257 3.709 3.960 0.011 0.000 0.260 224 G HA3 -0.257 3.709 3.960 0.011 0.000 0.260 224 G C 0.189 175.069 174.900 -0.035 0.000 0.977 224 G CA 0.478 45.564 45.100 -0.023 0.000 0.641 224 G HN 0.919 nan 8.290 nan 0.000 0.533 225 S N 1.252 116.924 115.700 -0.047 0.000 2.549 225 S HA 0.443 4.920 4.470 0.011 0.000 0.286 225 S C 0.203 174.771 174.600 -0.055 0.000 1.314 225 S CA -0.188 57.983 58.200 -0.049 0.000 1.062 225 S CB 1.167 64.348 63.200 -0.033 0.000 0.865 225 S HN 0.247 nan 8.310 nan 0.000 0.498 226 P HA -0.022 nan 4.420 nan 0.000 0.233 226 P C 0.453 177.625 177.300 -0.213 0.000 1.167 226 P CA 0.776 63.767 63.100 -0.181 0.000 0.770 226 P CB -0.025 31.518 31.700 -0.262 0.000 0.837 227 Y N 0.248 120.502 120.300 -0.078 0.000 2.395 227 Y HA 0.010 4.566 4.550 0.010 0.000 0.293 227 Y C 2.879 178.748 175.900 -0.051 0.000 1.123 227 Y CA 0.612 58.665 58.100 -0.078 0.000 1.227 227 Y CB -0.650 37.721 38.460 -0.148 0.000 1.012 227 Y HN -0.175 nan 8.280 nan 0.000 0.552 228 R N 1.026 121.577 120.500 0.085 0.000 2.094 228 R HA -0.193 4.153 4.340 0.011 0.000 0.239 228 R C 1.180 177.516 176.300 0.060 0.000 1.137 228 R CA 2.216 58.349 56.100 0.055 0.000 0.943 228 R CB -0.594 29.717 30.300 0.018 0.000 0.850 228 R HN 0.316 nan 8.270 nan 0.000 0.433 229 D N 0.350 120.772 120.400 0.038 0.000 2.144 229 D HA -0.105 4.542 4.640 0.011 0.000 0.200 229 D C 1.927 178.258 176.300 0.052 0.000 0.978 229 D CA 1.087 55.110 54.000 0.038 0.000 0.833 229 D CB -0.020 40.790 40.800 0.016 0.000 0.961 229 D HN 0.337 nan 8.370 nan 0.000 0.470 230 K N 0.396 120.831 120.400 0.059 0.000 2.057 230 K HA -0.023 4.303 4.320 0.011 0.000 0.206 230 K C 2.309 178.977 176.600 0.114 0.000 1.050 230 K CA 0.630 56.967 56.287 0.084 0.000 0.935 230 K CB 0.006 32.569 32.500 0.105 0.000 0.715 230 K HN 0.154 nan 8.250 nan 0.000 0.439 231 I N 1.020 121.669 120.570 0.132 0.000 2.286 231 I HA -0.265 3.912 4.170 0.011 0.000 0.248 231 I C 2.179 178.364 176.117 0.113 0.000 1.115 231 I CA 1.204 62.581 61.300 0.128 0.000 1.392 231 I CB -0.494 37.574 38.000 0.114 0.000 1.065 231 I HN 0.195 nan 8.210 nan 0.000 0.418 232 T N 1.204 115.819 114.554 0.102 0.000 2.746 232 T HA -0.116 4.240 4.350 0.011 0.000 0.267 232 T C 1.929 176.680 174.700 0.084 0.000 1.039 232 T CA 1.306 63.465 62.100 0.098 0.000 1.142 232 T CB -0.195 68.721 68.868 0.081 0.000 0.866 232 T HN 0.243 nan 8.240 nan 0.000 0.444 233 I N 1.135 121.748 120.570 0.073 0.000 2.226 233 I HA -0.204 3.973 4.170 0.011 0.000 0.245 233 I C 2.879 179.034 176.117 0.064 0.000 1.100 233 I CA 1.158 62.494 61.300 0.061 0.000 1.374 233 I CB -0.479 37.552 38.000 0.053 0.000 1.057 233 I HN 0.203 nan 8.210 nan 0.000 0.413 234 A N 1.095 123.959 122.820 0.073 0.000 1.877 234 A HA -0.169 4.157 4.320 0.011 0.000 0.216 234 A C 2.295 179.919 177.584 0.066 0.000 1.186 234 A CA 1.455 53.530 52.037 0.064 0.000 0.620 234 A CB -0.779 18.263 19.000 0.070 0.000 0.822 234 A HN 0.361 nan 8.150 nan 0.000 0.443 235 I N -0.214 120.409 120.570 0.089 0.000 2.226 235 I HA -0.257 3.920 4.170 0.011 0.000 0.245 235 I C 2.325 178.507 176.117 0.108 0.000 1.100 235 I CA 1.147 62.516 61.300 0.116 0.000 1.374 235 I CB -0.357 37.752 38.000 0.181 0.000 1.057 235 I HN 0.295 nan 8.210 nan 0.000 0.413 236 L N 0.116 121.394 121.223 0.091 0.000 2.131 236 L HA -0.244 4.103 4.340 0.011 0.000 0.210 236 L C 2.650 179.558 176.870 0.063 0.000 1.092 236 L CA 1.319 56.204 54.840 0.075 0.000 0.759 236 L CB -0.605 41.490 42.059 0.061 0.000 0.903 236 L HN 0.394 nan 8.230 nan 0.000 0.435 237 Q N 0.567 120.401 119.800 0.057 0.000 2.079 237 Q HA -0.178 4.169 4.340 0.011 0.000 0.200 237 Q C 2.379 178.408 176.000 0.048 0.000 0.974 237 Q CA 1.279 57.109 55.803 0.045 0.000 0.840 237 Q CB 0.020 28.781 28.738 0.038 0.000 0.898 237 Q HN 0.505 nan 8.270 nan 0.000 0.430 238 L N 0.543 121.798 121.223 0.054 0.000 2.141 238 L HA -0.205 4.141 4.340 0.011 0.000 0.209 238 L C 2.632 179.549 176.870 0.078 0.000 1.094 238 L CA 1.082 55.956 54.840 0.056 0.000 0.763 238 L CB -0.362 41.725 42.059 0.047 0.000 0.908 238 L HN 0.320 nan 8.230 nan 0.000 0.437 239 Q N 0.877 120.731 119.800 0.090 0.000 1.967 239 Q HA -0.230 4.116 4.340 0.011 0.000 0.202 239 Q C 1.957 178.000 176.000 0.071 0.000 0.985 239 Q CA 1.962 57.823 55.803 0.097 0.000 0.839 239 Q CB -0.160 28.635 28.738 0.096 0.000 0.906 239 Q HN 0.449 nan 8.270 nan 0.000 0.423 240 E N 0.190 120.422 120.200 0.054 0.000 2.097 240 E HA -0.238 4.118 4.350 0.011 0.000 0.196 240 E C 1.821 178.441 176.600 0.033 0.000 1.000 240 E CA 1.494 57.916 56.400 0.037 0.000 0.804 240 E CB -0.192 29.526 29.700 0.031 0.000 0.740 240 E HN 0.547 nan 8.360 nan 0.000 0.454 241 E N -0.472 119.751 120.200 0.039 0.000 2.478 241 E HA -0.011 4.345 4.350 0.011 0.000 0.198 241 E C 1.126 177.753 176.600 0.044 0.000 1.046 241 E CA 0.323 56.744 56.400 0.036 0.000 0.870 241 E CB 0.137 29.859 29.700 0.036 0.000 0.818 241 E HN 0.423 nan 8.360 nan 0.000 0.527 242 G N 1.981 110.817 108.800 0.060 0.000 2.148 242 G HA2 -0.369 3.597 3.960 0.011 0.000 0.254 242 G HA3 -0.369 3.597 3.960 0.011 0.000 0.254 242 G C 1.044 176.022 174.900 0.130 0.000 0.981 242 G CA 0.795 45.946 45.100 0.085 0.000 0.670 242 G HN 0.200 nan 8.290 nan 0.000 0.528 243 K N 0.469 120.931 120.400 0.103 0.000 2.103 243 K HA 0.233 4.560 4.320 0.011 0.000 0.204 243 K C 2.501 179.177 176.600 0.126 0.000 1.052 243 K CA 1.629 57.974 56.287 0.096 0.000 0.945 243 K CB -0.440 32.094 32.500 0.057 0.000 0.722 243 K HN 0.465 nan 8.250 nan 0.000 0.443 244 L N 0.051 121.365 121.223 0.151 0.000 2.083 244 L HA -0.187 4.159 4.340 0.011 0.000 0.209 244 L C 2.654 179.684 176.870 0.266 0.000 1.083 244 L CA 1.499 56.469 54.840 0.216 0.000 0.752 244 L CB -0.677 41.531 42.059 0.248 0.000 0.899 244 L HN 0.450 nan 8.230 nan 0.000 0.433 245 H N 0.275 119.427 119.070 0.137 0.000 2.389 245 H HA -0.192 4.371 4.556 0.011 0.000 0.299 245 H C 2.251 177.655 175.328 0.127 0.000 1.081 245 H CA 1.737 57.850 56.048 0.108 0.000 1.345 245 H CB 0.119 29.919 29.762 0.064 0.000 1.393 245 H HN 0.286 nan 8.280 nan 0.000 0.520 246 M N -0.061 119.656 119.600 0.195 0.000 2.159 246 M HA -0.162 4.325 4.480 0.011 0.000 0.263 246 M C 2.163 178.548 176.300 0.140 0.000 1.063 246 M CA 1.471 56.856 55.300 0.142 0.000 1.110 246 M CB 0.012 32.692 32.600 0.133 0.000 1.374 246 M HN 0.252 nan 8.290 nan 0.000 0.411 247 M N -0.245 119.480 119.600 0.207 0.000 2.175 247 M HA -0.185 4.302 4.480 0.011 0.000 0.264 247 M C 2.101 178.774 176.300 0.621 0.000 1.063 247 M CA 1.515 57.025 55.300 0.350 0.000 1.119 247 M CB -0.371 32.321 32.600 0.153 0.000 1.377 247 M HN 0.118 nan 8.290 nan 0.000 0.415 248 K N 0.787 121.468 120.400 0.468 0.000 2.026 248 K HA -0.150 4.176 4.320 0.011 0.000 0.208 248 K C 1.766 178.531 176.600 0.275 0.000 1.048 248 K CA 1.517 57.959 56.287 0.258 0.000 0.929 248 K CB -0.169 32.220 32.500 -0.186 0.000 0.713 248 K HN 0.123 nan 8.250 nan 0.000 0.439 249 E N 0.870 121.105 120.200 0.058 0.000 2.110 249 E HA -0.209 4.147 4.350 0.011 0.000 0.193 249 E C 1.904 178.584 176.600 0.133 0.000 0.988 249 E CA 1.149 57.584 56.400 0.059 0.000 0.804 249 E CB -0.196 29.483 29.700 -0.034 0.000 0.745 249 E HN 0.466 nan 8.360 nan 0.000 0.458 250 K N -0.256 120.208 120.400 0.107 0.000 2.026 250 K HA -0.159 4.168 4.320 0.011 0.000 0.208 250 K C 1.721 178.207 176.600 -0.190 0.000 1.048 250 K CA 1.392 57.623 56.287 -0.094 0.000 0.929 250 K CB -0.166 32.208 32.500 -0.210 0.000 0.713 250 K HN 0.105 nan 8.250 nan 0.000 0.439 251 W N -1.029 120.449 121.300 0.297 0.000 3.003 251 W HA 0.082 4.750 4.660 0.013 0.000 0.257 251 W C 1.739 178.352 176.519 0.157 0.000 1.308 251 W CA -0.550 56.912 57.345 0.195 0.000 1.529 251 W CB 0.153 29.704 29.460 0.151 0.000 1.115 251 W HN 0.196 nan 8.180 nan 0.000 0.659 252 W N -0.320 121.130 121.300 0.250 0.000 2.798 252 W HA 0.109 4.775 4.660 0.010 0.000 0.260 252 W C 0.675 177.279 176.519 0.141 0.000 1.165 252 W CA 0.145 57.647 57.345 0.261 0.000 1.501 252 W CB 0.093 29.652 29.460 0.166 0.000 1.023 252 W HN -0.450 nan 8.180 nan 0.000 0.615 253 R N 0.000 120.678 120.500 0.296 0.000 2.786 253 R HA 0.000 4.346 4.340 0.011 0.000 0.208 253 R CA 0.000 56.187 56.100 0.145 0.000 0.921 253 R CB 0.000 30.346 30.300 0.077 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535