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 1yle_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHXLVXRPAQ AADLPQVQRL AADSPVGVTS LPDDAERLRD KILASEASFA DATA SEQUENCE AEVSYNGEES YFFVLEDSAS GELVGCSAIV ASAGFSEPFY SFRNETFVHA DATA SEQUENCE SRSLSIHNKI HVLSLCHDLT GNSLLTSFYV QRDLVQSVYA ELNSRGRLLF DATA SEQUENCE XASHPERFAD AVVVEIVGYS DEQGESPFWN AVGRNFFDLN YIEAEKLSGL DATA SEQUENCE KXXXXXXXXX XHYPIYVPLL PDAAQESXGQ VHPRAQITFD ILXREGFETD DATA SEQUENCE NYIDIFDGGP TLHARTSGIR SIAQSRVVPV KIGEXXKSGR PYLVTNGQLQ DATA SEQUENCE DFRAVVLDLD WAPGKPVALS VEAAEALGVG EGASVRLVAV GS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 -1 G C 0.000 174.798 174.900 -0.171 0.000 0.946 -1 G CA 0.000 44.981 45.100 -0.199 0.000 0.502 6 P HA 0.113 nan 4.420 nan 0.000 0.268 6 P C -0.460 176.601 177.300 -0.399 0.000 1.205 6 P CA 0.019 62.733 63.100 -0.643 0.000 0.771 6 P CB 0.768 31.695 31.700 -1.289 0.000 0.858 7 A N 3.509 126.090 122.820 -0.398 0.000 2.520 7 A HA 0.100 4.427 4.320 0.013 0.000 0.235 7 A C 0.087 177.553 177.584 -0.195 0.000 1.065 7 A CA 0.399 52.238 52.037 -0.330 0.000 0.764 7 A CB -0.339 18.401 19.000 -0.434 0.000 1.002 7 A HN 0.562 nan 8.150 nan 0.000 0.502 8 Q N 0.423 120.137 119.800 -0.144 0.000 2.387 8 Q HA 0.553 4.901 4.340 0.013 0.000 0.273 8 Q C 1.064 177.033 176.000 -0.052 0.000 1.089 8 Q CA -0.333 55.416 55.803 -0.090 0.000 0.824 8 Q CB 2.011 30.696 28.738 -0.089 0.000 1.367 8 Q HN 0.864 nan 8.270 nan 0.000 0.443 9 A N 1.534 124.336 122.820 -0.030 0.000 1.903 9 A HA -0.270 4.057 4.320 0.013 0.000 0.219 9 A C 1.909 179.483 177.584 -0.017 0.000 1.191 9 A CA 2.455 54.484 52.037 -0.013 0.000 0.638 9 A CB -0.958 18.035 19.000 -0.011 0.000 0.823 9 A HN 0.833 nan 8.150 nan 0.000 0.451 10 A N -0.706 122.098 122.820 -0.027 0.000 2.172 10 A HA -0.062 4.265 4.320 0.013 0.000 0.216 10 A C 1.395 178.960 177.584 -0.031 0.000 1.154 10 A CA 1.453 53.474 52.037 -0.027 0.000 0.701 10 A CB -0.458 18.524 19.000 -0.030 0.000 0.789 10 A HN 0.476 nan 8.150 nan 0.000 0.465 11 D N -0.482 119.894 120.400 -0.040 0.000 2.348 11 D HA -0.073 4.575 4.640 0.013 0.000 0.216 11 D C 1.656 177.942 176.300 -0.025 0.000 0.970 11 D CA 0.353 54.325 54.000 -0.048 0.000 0.889 11 D CB -0.150 40.598 40.800 -0.087 0.000 0.912 11 D HN 0.394 nan 8.370 nan 0.000 0.524 12 L N 1.911 123.130 121.223 -0.007 0.000 1.997 12 L HA -0.165 4.183 4.340 0.013 0.000 0.216 12 L C -0.875 175.995 176.870 0.001 0.000 1.074 12 L CA 2.261 57.107 54.840 0.010 0.000 0.763 12 L CB -1.512 40.553 42.059 0.010 0.000 0.890 12 L HN 0.028 nan 8.230 nan 0.000 0.434 13 P HA -0.190 nan 4.420 nan 0.000 0.217 13 P C 1.439 178.729 177.300 -0.016 0.000 1.150 13 P CA 1.490 64.582 63.100 -0.013 0.000 0.832 13 P CB -0.170 31.520 31.700 -0.015 0.000 0.787 14 Q N -0.394 119.394 119.800 -0.019 0.000 2.079 14 Q HA -0.057 4.290 4.340 0.013 0.000 0.200 14 Q C 2.290 178.279 176.000 -0.017 0.000 0.974 14 Q CA 1.196 56.986 55.803 -0.021 0.000 0.840 14 Q CB -0.605 28.115 28.738 -0.029 0.000 0.898 14 Q HN 0.134 nan 8.270 nan 0.000 0.430 15 V N 1.057 120.967 119.914 -0.007 0.000 2.407 15 V HA -0.293 3.835 4.120 0.013 0.000 0.248 15 V C 2.321 178.421 176.094 0.010 0.000 1.055 15 V CA 2.018 64.334 62.300 0.027 0.000 1.049 15 V CB -0.569 31.311 31.823 0.095 0.000 0.662 15 V HN 0.388 nan 8.190 nan 0.000 0.455 16 Q N 0.135 119.933 119.800 -0.004 0.000 2.135 16 Q HA -0.258 4.090 4.340 0.013 0.000 0.204 16 Q C 2.440 178.405 176.000 -0.059 0.000 0.981 16 Q CA 2.002 57.788 55.803 -0.029 0.000 0.856 16 Q CB -0.187 28.536 28.738 -0.024 0.000 0.902 16 Q HN 0.579 nan 8.270 nan 0.000 0.425 17 R N -0.091 120.378 120.500 -0.051 0.000 2.083 17 R HA -0.159 4.188 4.340 0.013 0.000 0.237 17 R C 2.188 178.414 176.300 -0.123 0.000 1.137 17 R CA 1.522 57.584 56.100 -0.064 0.000 0.951 17 R CB -0.298 29.982 30.300 -0.034 0.000 0.851 17 R HN 0.337 nan 8.270 nan 0.000 0.434 18 L N 0.242 121.386 121.223 -0.131 0.000 2.012 18 L HA -0.156 4.192 4.340 0.013 0.000 0.210 18 L C 2.787 179.353 176.870 -0.506 0.000 1.073 18 L CA 1.445 56.101 54.840 -0.306 0.000 0.748 18 L CB -0.690 41.308 42.059 -0.102 0.000 0.891 18 L HN 0.335 nan 8.230 nan 0.000 0.431 19 A N 0.076 122.743 122.820 -0.255 0.000 1.902 19 A HA -0.178 4.150 4.320 0.013 0.000 0.217 19 A C 2.528 179.975 177.584 -0.227 0.000 1.181 19 A CA 1.805 53.711 52.037 -0.218 0.000 0.623 19 A CB -0.705 18.231 19.000 -0.108 0.000 0.818 19 A HN 0.421 nan 8.150 nan 0.000 0.443 20 A N -0.235 122.473 122.820 -0.186 0.000 1.933 20 A HA -0.152 4.176 4.320 0.013 0.000 0.218 20 A C 1.685 179.169 177.584 -0.166 0.000 1.175 20 A CA 1.795 53.745 52.037 -0.145 0.000 0.628 20 A CB -0.423 18.518 19.000 -0.099 0.000 0.814 20 A HN 0.460 nan 8.150 nan 0.000 0.444 21 D N 0.144 120.396 120.400 -0.247 0.000 2.289 21 D HA 0.007 4.655 4.640 0.013 0.000 0.207 21 D C 1.323 177.484 176.300 -0.231 0.000 0.966 21 D CA 0.921 54.799 54.000 -0.203 0.000 0.868 21 D CB -0.265 40.459 40.800 -0.127 0.000 0.943 21 D HN 0.523 nan 8.370 nan 0.000 0.514 22 S N 1.230 116.655 115.700 -0.459 0.000 2.584 22 S HA 0.255 4.733 4.470 0.013 0.000 0.270 22 S C -2.524 172.020 174.600 -0.093 0.000 1.346 22 S CA -1.197 56.865 58.200 -0.229 0.000 1.018 22 S CB 0.896 63.943 63.200 -0.255 0.000 0.899 22 S HN -0.199 nan 8.310 nan 0.000 0.542 23 P HA 0.088 nan 4.420 nan 0.000 0.268 23 P C 0.980 178.202 177.300 -0.129 0.000 1.205 23 P CA -0.411 62.605 63.100 -0.139 0.000 0.771 23 P CB 0.510 32.064 31.700 -0.243 0.000 0.858 24 V N 3.446 123.272 119.914 -0.147 0.000 2.594 24 V HA -0.151 3.977 4.120 0.013 0.000 0.253 24 V C 2.018 177.983 176.094 -0.215 0.000 1.069 24 V CA 2.714 64.904 62.300 -0.183 0.000 1.082 24 V CB -1.301 30.394 31.823 -0.213 0.000 0.680 24 V HN 0.803 nan 8.190 nan 0.000 0.469 25 G N -0.686 108.025 108.800 -0.148 0.000 2.598 25 G HA2 -0.063 3.904 3.960 0.013 0.000 0.215 25 G HA3 -0.063 3.904 3.960 0.013 0.000 0.215 25 G C 0.785 175.655 174.900 -0.049 0.000 1.131 25 G CA 0.646 45.701 45.100 -0.075 0.000 0.785 25 G HN 0.451 nan 8.290 nan 0.000 0.539 26 V N 2.746 122.632 119.914 -0.047 0.000 2.153 26 V HA 0.088 4.215 4.120 0.013 0.000 0.250 26 V C 1.696 177.756 176.094 -0.056 0.000 1.334 26 V CA 0.768 63.064 62.300 -0.007 0.000 1.249 26 V CB -0.373 31.478 31.823 0.047 0.000 1.371 26 V HN 0.436 nan 8.190 nan 0.000 0.498 27 T N -1.390 113.112 114.554 -0.087 0.000 3.085 27 T HA -0.110 4.247 4.350 0.013 0.000 0.263 27 T C 1.861 176.510 174.700 -0.086 0.000 1.127 27 T CA 0.857 62.880 62.100 -0.128 0.000 1.103 27 T CB -0.130 68.617 68.868 -0.202 0.000 0.921 27 T HN 0.673 nan 8.240 nan 0.000 0.510 28 S N 0.722 116.396 115.700 -0.043 0.000 2.515 28 S HA 0.136 4.613 4.470 0.013 0.000 0.231 28 S C 0.700 175.243 174.600 -0.095 0.000 0.987 28 S CA -0.135 58.036 58.200 -0.048 0.000 0.936 28 S CB -0.397 62.803 63.200 0.001 0.000 0.766 28 S HN 0.394 nan 8.310 nan 0.000 0.528 29 L N 3.227 124.406 121.223 -0.074 0.000 2.581 29 L HA 0.517 4.865 4.340 0.013 0.000 0.241 29 L C -2.754 174.059 176.870 -0.094 0.000 1.265 29 L CA -2.269 52.522 54.840 -0.082 0.000 0.954 29 L CB 1.269 43.310 42.059 -0.030 0.000 1.269 29 L HN -0.059 nan 8.230 nan 0.000 0.475 30 P HA 0.135 nan 4.420 nan 0.000 0.278 30 P C -0.676 176.569 177.300 -0.091 0.000 1.238 30 P CA -0.284 62.754 63.100 -0.103 0.000 0.794 30 P CB 1.055 32.697 31.700 -0.097 0.000 0.955 31 D N 1.554 121.897 120.400 -0.095 0.000 2.688 31 D HA 0.082 4.730 4.640 0.013 0.000 0.228 31 D C -0.829 175.432 176.300 -0.065 0.000 1.116 31 D CA 0.412 54.363 54.000 -0.082 0.000 1.023 31 D CB -0.965 39.782 40.800 -0.089 0.000 1.100 31 D HN 0.188 nan 8.370 nan 0.000 0.487 32 D N 0.947 121.314 120.400 -0.056 0.000 2.763 32 D HA 0.221 4.869 4.640 0.013 0.000 0.235 32 D C 0.614 176.894 176.300 -0.034 0.000 1.334 32 D CA -0.541 53.432 54.000 -0.045 0.000 0.950 32 D CB 1.835 42.605 40.800 -0.049 0.000 1.433 32 D HN 0.177 nan 8.370 nan 0.000 0.580 33 A N 3.863 126.667 122.820 -0.026 0.000 1.908 33 A HA -0.179 4.148 4.320 0.013 0.000 0.218 33 A C 1.806 179.381 177.584 -0.015 0.000 1.181 33 A CA 1.187 53.214 52.037 -0.017 0.000 0.627 33 A CB -0.190 18.801 19.000 -0.015 0.000 0.818 33 A HN 0.655 nan 8.150 nan 0.000 0.445 34 E N -0.279 119.910 120.200 -0.018 0.000 2.051 34 E HA -0.183 4.175 4.350 0.013 0.000 0.192 34 E C 2.307 178.894 176.600 -0.022 0.000 0.991 34 E CA 0.912 57.302 56.400 -0.017 0.000 0.799 34 E CB -0.210 29.480 29.700 -0.017 0.000 0.748 34 E HN 0.355 nan 8.360 nan 0.000 0.449 35 R N 0.285 120.766 120.500 -0.031 0.000 2.081 35 R HA -0.050 4.297 4.340 0.013 0.000 0.235 35 R C 2.612 178.882 176.300 -0.048 0.000 1.131 35 R CA 0.600 56.674 56.100 -0.043 0.000 0.960 35 R CB -0.975 29.292 30.300 -0.054 0.000 0.856 35 R HN 0.269 nan 8.270 nan 0.000 0.436 36 L N 0.060 121.262 121.223 -0.035 0.000 2.093 36 L HA -0.066 4.281 4.340 0.013 0.000 0.208 36 L C 2.816 179.695 176.870 0.016 0.000 1.085 36 L CA 1.082 55.913 54.840 -0.014 0.000 0.755 36 L CB -0.382 41.688 42.059 0.017 0.000 0.904 36 L HN 0.144 nan 8.230 nan 0.000 0.435 37 R N 0.302 120.807 120.500 0.007 0.000 2.073 37 R HA -0.179 4.169 4.340 0.013 0.000 0.234 37 R C 1.862 178.165 176.300 0.004 0.000 1.134 37 R CA 1.881 57.989 56.100 0.012 0.000 0.952 37 R CB -0.121 30.180 30.300 0.003 0.000 0.850 37 R HN 0.289 nan 8.270 nan 0.000 0.433 38 D N 0.379 120.770 120.400 -0.014 0.000 2.123 38 D HA -0.195 4.452 4.640 0.013 0.000 0.196 38 D C 1.687 177.965 176.300 -0.036 0.000 0.992 38 D CA 1.238 55.223 54.000 -0.025 0.000 0.833 38 D CB -0.136 40.646 40.800 -0.031 0.000 0.954 38 D HN 0.253 nan 8.370 nan 0.000 0.455 39 K N 0.407 120.773 120.400 -0.058 0.000 2.032 39 K HA -0.130 4.198 4.320 0.013 0.000 0.209 39 K C 2.221 178.817 176.600 -0.006 0.000 1.048 39 K CA 1.006 57.228 56.287 -0.108 0.000 0.927 39 K CB -0.180 32.177 32.500 -0.238 0.000 0.712 39 K HN 0.098 nan 8.250 nan 0.000 0.441 40 I N 1.069 121.696 120.570 0.096 0.000 2.179 40 I HA -0.294 3.883 4.170 0.013 0.000 0.242 40 I C 2.260 178.420 176.117 0.071 0.000 1.088 40 I CA 1.014 62.414 61.300 0.167 0.000 1.357 40 I CB -0.223 37.865 38.000 0.147 0.000 1.051 40 I HN 0.195 nan 8.210 nan 0.000 0.409 41 L N 0.578 121.818 121.223 0.028 0.000 2.042 41 L HA -0.247 4.101 4.340 0.013 0.000 0.210 41 L C 2.864 179.726 176.870 -0.013 0.000 1.076 41 L CA 1.486 56.329 54.840 0.005 0.000 0.749 41 L CB -0.716 41.340 42.059 -0.006 0.000 0.893 41 L HN 0.273 nan 8.230 nan 0.000 0.432 42 A N -1.122 121.678 122.820 -0.034 0.000 1.902 42 A HA -0.239 4.089 4.320 0.013 0.000 0.217 42 A C 2.535 180.052 177.584 -0.112 0.000 1.181 42 A CA 2.091 54.078 52.037 -0.082 0.000 0.623 42 A CB -0.679 18.259 19.000 -0.104 0.000 0.818 42 A HN 0.384 nan 8.150 nan 0.000 0.443 43 S N -0.565 115.107 115.700 -0.046 0.000 2.355 43 S HA -0.188 4.290 4.470 0.013 0.000 0.222 43 S C 1.913 176.588 174.600 0.125 0.000 1.031 43 S CA 1.600 59.802 58.200 0.003 0.000 0.993 43 S CB -0.398 62.905 63.200 0.173 0.000 0.859 43 S HN 0.647 nan 8.310 nan 0.000 0.453 44 E N 0.796 121.055 120.200 0.099 0.000 2.085 44 E HA -0.155 4.202 4.350 0.013 0.000 0.194 44 E C 2.385 179.030 176.600 0.075 0.000 0.994 44 E CA 1.163 57.621 56.400 0.096 0.000 0.801 44 E CB -0.346 29.376 29.700 0.037 0.000 0.743 44 E HN 0.635 nan 8.360 nan 0.000 0.453 45 A N 0.985 123.809 122.820 0.007 0.000 1.902 45 A HA -0.185 4.143 4.320 0.013 0.000 0.217 45 A C 2.367 179.923 177.584 -0.047 0.000 1.181 45 A CA 1.695 53.719 52.037 -0.021 0.000 0.623 45 A CB -0.450 18.520 19.000 -0.050 0.000 0.818 45 A HN 0.120 nan 8.150 nan 0.000 0.443 46 S N -0.726 114.885 115.700 -0.149 0.000 2.356 46 S HA -0.115 4.363 4.470 0.013 0.000 0.223 46 S C 1.611 176.140 174.600 -0.117 0.000 1.032 46 S CA 1.567 59.584 58.200 -0.305 0.000 1.005 46 S CB -0.553 62.149 63.200 -0.829 0.000 0.867 46 S HN 0.533 nan 8.310 nan 0.000 0.449 47 F N 1.727 121.683 119.950 0.010 0.000 2.216 47 F HA -0.006 4.528 4.527 0.013 0.000 0.300 47 F C 2.469 178.308 175.800 0.066 0.000 1.085 47 F CA 0.755 58.815 58.000 0.099 0.000 1.326 47 F CB -0.580 38.441 39.000 0.034 0.000 1.027 47 F HN 0.186 nan 8.300 nan 0.000 0.497 48 A N -0.161 122.781 122.820 0.203 0.000 1.968 48 A HA 0.286 4.614 4.320 0.013 0.000 0.217 48 A C 1.632 179.272 177.584 0.093 0.000 1.169 48 A CA 0.764 52.877 52.037 0.126 0.000 0.638 48 A CB -0.946 18.101 19.000 0.078 0.000 0.812 48 A HN 0.131 nan 8.150 nan 0.000 0.446 49 A N 0.461 123.325 122.820 0.074 0.000 2.915 49 A HA 0.408 4.736 4.320 0.013 0.000 0.292 49 A C 0.626 178.264 177.584 0.089 0.000 1.632 49 A CA -0.264 51.807 52.037 0.058 0.000 1.337 49 A CB -0.412 18.604 19.000 0.027 0.000 1.111 49 A HN 0.524 nan 8.150 nan 0.000 0.569 50 E N 0.865 121.122 120.200 0.094 0.000 2.371 50 E HA -0.049 4.309 4.350 0.013 0.000 0.194 50 E C 0.914 177.587 176.600 0.121 0.000 1.012 50 E CA 1.165 57.633 56.400 0.114 0.000 0.860 50 E CB 0.203 29.971 29.700 0.114 0.000 0.811 50 E HN 0.726 nan 8.360 nan 0.000 0.502 51 V N -2.008 117.961 119.914 0.091 0.000 3.166 51 V HA 0.280 4.407 4.120 0.013 0.000 0.332 51 V C -0.151 175.945 176.094 0.002 0.000 1.434 51 V CA -0.393 61.949 62.300 0.069 0.000 1.121 51 V CB 0.270 32.118 31.823 0.041 0.000 1.062 51 V HN 0.077 nan 8.190 nan 0.000 0.489 52 S N 0.687 116.396 115.700 0.015 0.000 2.536 52 S HA 0.919 5.397 4.470 0.013 0.000 0.271 52 S C -1.117 173.476 174.600 -0.012 0.000 1.134 52 S CA -0.549 57.584 58.200 -0.112 0.000 0.897 52 S CB 2.319 65.470 63.200 -0.082 0.000 1.094 52 S HN 1.241 nan 8.310 nan 0.000 0.473 53 Y N -0.037 120.220 120.300 -0.073 0.000 2.620 53 Y HA 0.686 5.244 4.550 0.013 0.000 0.331 53 Y C -0.459 175.370 175.900 -0.120 0.000 1.173 53 Y CA -0.818 57.211 58.100 -0.119 0.000 1.076 53 Y CB 0.480 38.858 38.460 -0.136 0.000 1.336 53 Y HN 0.695 nan 8.280 nan 0.000 0.459 54 N N -0.713 117.980 118.700 -0.012 0.000 2.036 54 N HA 0.459 5.207 4.740 0.013 0.000 0.228 54 N C 0.902 176.337 175.510 -0.125 0.000 1.368 54 N CA 0.059 53.080 53.050 -0.049 0.000 0.846 54 N CB 1.732 40.200 38.487 -0.033 0.000 1.145 54 N HN 1.533 nan 8.380 nan 0.000 0.502 55 G N 1.168 109.784 108.800 -0.306 0.000 2.253 55 G HA2 -0.325 3.643 3.960 0.013 0.000 0.209 55 G HA3 -0.325 3.643 3.960 0.013 0.000 0.209 55 G C 0.690 174.893 174.900 -1.162 0.000 0.997 55 G CA 0.243 45.023 45.100 -0.532 0.000 0.640 55 G HN 0.551 nan 8.290 nan 0.000 0.496 56 E N 0.907 120.275 120.200 -1.387 0.000 2.478 56 E HA 0.158 4.516 4.350 0.013 0.000 0.198 56 E C 0.532 176.820 176.600 -0.520 0.000 1.046 56 E CA 0.683 56.430 56.400 -1.089 0.000 0.870 56 E CB -0.023 29.323 29.700 -0.590 0.000 0.818 56 E HN 0.522 nan 8.360 nan 0.000 0.527 57 E N 1.425 121.336 120.200 -0.481 0.000 2.392 57 E HA 0.210 4.567 4.350 0.013 0.000 0.259 57 E C -0.566 175.734 176.600 -0.499 0.000 1.108 57 E CA 0.096 56.187 56.400 -0.515 0.000 0.916 57 E CB 1.256 30.594 29.700 -0.603 0.000 0.989 57 E HN 0.291 nan 8.360 nan 0.000 0.432 58 S N 0.392 115.687 115.700 -0.675 0.000 2.564 58 S HA 0.661 5.138 4.470 0.013 0.000 0.274 58 S C -1.504 172.658 174.600 -0.730 0.000 1.124 58 S CA -0.993 56.927 58.200 -0.467 0.000 0.869 58 S CB 0.621 63.688 63.200 -0.223 0.000 1.105 58 S HN 0.390 nan 8.310 nan 0.000 0.472 59 Y N 1.218 121.465 120.300 -0.088 0.000 2.329 59 Y HA 0.632 5.189 4.550 0.012 0.000 0.328 59 Y C -1.022 174.843 175.900 -0.059 0.000 0.992 59 Y CA -0.957 56.987 58.100 -0.261 0.000 1.151 59 Y CB 1.492 39.655 38.460 -0.494 0.000 1.150 59 Y HN 0.766 nan 8.280 nan 0.000 0.450 60 F N 5.188 125.062 119.950 -0.127 0.000 2.426 60 F HA 0.652 5.187 4.527 0.013 0.000 0.348 60 F C -1.598 174.049 175.800 -0.254 0.000 1.124 60 F CA -2.378 55.575 58.000 -0.079 0.000 1.008 60 F CB 0.330 39.313 39.000 -0.029 0.000 1.139 60 F HN 0.275 nan 8.300 nan 0.000 0.452 61 F N 5.000 124.969 119.950 0.031 0.000 2.492 61 F HA 0.697 5.232 4.527 0.013 0.000 0.327 61 F C -0.084 175.535 175.800 -0.303 0.000 1.079 61 F CA -1.117 56.801 58.000 -0.137 0.000 0.967 61 F CB 1.835 40.828 39.000 -0.011 0.000 1.169 61 F HN 0.366 nan 8.300 nan 0.000 0.472 62 V N 1.036 120.903 119.914 -0.079 0.000 2.914 62 V HA 0.736 4.863 4.120 0.013 0.000 0.314 62 V C -1.573 174.512 176.094 -0.016 0.000 1.084 62 V CA -1.066 61.157 62.300 -0.127 0.000 0.963 62 V CB 1.939 33.620 31.823 -0.236 0.000 1.025 62 V HN 0.646 nan 8.190 nan 0.000 0.432 63 L N 2.521 123.730 121.223 -0.023 0.000 2.280 63 L HA 0.671 5.019 4.340 0.013 0.000 0.287 63 L C -0.216 176.630 176.870 -0.040 0.000 1.023 63 L CA 0.090 54.923 54.840 -0.011 0.000 0.819 63 L CB 1.076 43.130 42.059 -0.008 0.000 1.212 63 L HN 1.036 nan 8.230 nan 0.000 0.420 64 E N 3.299 123.474 120.200 -0.042 0.000 2.199 64 E HA 0.178 4.536 4.350 0.013 0.000 0.269 64 E C -1.253 175.309 176.600 -0.063 0.000 0.899 64 E CA -0.782 55.585 56.400 -0.055 0.000 0.772 64 E CB 1.282 30.948 29.700 -0.057 0.000 1.155 64 E HN 0.606 nan 8.360 nan 0.000 0.408 65 D N 2.900 123.260 120.400 -0.066 0.000 2.346 65 D HA -0.032 4.616 4.640 0.013 0.000 0.260 65 D C 0.828 177.072 176.300 -0.094 0.000 1.252 65 D CA 0.147 54.107 54.000 -0.067 0.000 0.895 65 D CB 1.138 41.915 40.800 -0.038 0.000 1.097 65 D HN 0.475 nan 8.370 nan 0.000 0.489 66 S N 2.957 118.604 115.700 -0.089 0.000 2.474 66 S HA -0.082 4.395 4.470 0.013 0.000 0.235 66 S C 1.682 176.194 174.600 -0.147 0.000 0.997 66 S CA 0.683 58.826 58.200 -0.094 0.000 0.949 66 S CB 0.081 63.244 63.200 -0.062 0.000 0.766 66 S HN 0.469 nan 8.310 nan 0.000 0.517 67 A N 2.257 124.917 122.820 -0.265 0.000 1.871 67 A HA 0.158 4.486 4.320 0.013 0.000 0.211 67 A C 2.448 179.851 177.584 -0.302 0.000 1.207 67 A CA 1.231 53.035 52.037 -0.389 0.000 0.620 67 A CB -0.955 17.498 19.000 -0.913 0.000 0.860 67 A HN 0.732 nan 8.150 nan 0.000 0.450 68 S N -2.114 113.408 115.700 -0.297 0.000 2.478 68 S HA 0.360 4.838 4.470 0.013 0.000 0.222 68 S C 1.584 176.124 174.600 -0.099 0.000 1.008 68 S CA 1.284 59.389 58.200 -0.158 0.000 0.928 68 S CB -0.044 63.099 63.200 -0.095 0.000 0.781 68 S HN 1.956 nan 8.310 nan 0.000 0.518 69 G N 1.219 109.960 108.800 -0.099 0.000 2.179 69 G HA2 -0.321 3.647 3.960 0.013 0.000 0.260 69 G HA3 -0.321 3.647 3.960 0.013 0.000 0.260 69 G C -0.123 174.743 174.900 -0.057 0.000 0.977 69 G CA 0.327 45.383 45.100 -0.073 0.000 0.641 69 G HN 0.797 nan 8.290 nan 0.000 0.533 70 E N 0.604 120.774 120.200 -0.050 0.000 2.414 70 E HA 0.369 4.727 4.350 0.013 0.000 0.263 70 E C 0.568 177.145 176.600 -0.038 0.000 1.000 70 E CA -0.436 55.943 56.400 -0.034 0.000 0.914 70 E CB 0.131 29.820 29.700 -0.019 0.000 0.948 70 E HN 0.391 nan 8.360 nan 0.000 0.444 71 L N 5.199 126.402 121.223 -0.032 0.000 2.305 71 L HA 0.163 4.511 4.340 0.013 0.000 0.281 71 L C 0.904 177.768 176.870 -0.009 0.000 1.085 71 L CA -0.549 54.272 54.840 -0.032 0.000 0.813 71 L CB 1.234 43.269 42.059 -0.041 0.000 1.157 71 L HN 0.603 nan 8.230 nan 0.000 0.436 72 V N -0.952 118.950 119.914 -0.019 0.000 3.477 72 V HA 0.626 4.753 4.120 0.013 0.000 0.297 72 V C 0.463 176.543 176.094 -0.023 0.000 1.433 72 V CA 0.331 62.623 62.300 -0.014 0.000 1.052 72 V CB 0.312 32.100 31.823 -0.058 0.000 0.895 72 V HN 0.808 nan 8.190 nan 0.000 0.438 73 G N -0.579 108.213 108.800 -0.013 0.000 2.523 73 G HA2 0.606 4.574 3.960 0.013 0.000 0.291 73 G HA3 0.606 4.574 3.960 0.013 0.000 0.291 73 G C -1.230 173.664 174.900 -0.010 0.000 1.450 73 G CA 0.031 45.104 45.100 -0.045 0.000 0.790 73 G HN 1.186 nan 8.290 nan 0.000 0.496 74 C N -0.865 118.434 119.300 -0.002 0.000 3.311 74 C HA 1.011 5.478 4.460 0.013 0.000 0.325 74 C C -0.245 174.834 174.990 0.148 0.000 1.352 74 C CA -0.299 58.759 59.018 0.067 0.000 1.308 74 C CB 1.172 28.979 27.740 0.111 0.000 1.619 74 C HN 2.236 nan 8.230 nan 0.000 0.469 75 S N 0.457 116.355 115.700 0.330 0.000 2.595 75 S HA 0.940 5.418 4.470 0.013 0.000 0.270 75 S C -0.892 174.057 174.600 0.582 0.000 1.145 75 S CA 0.054 58.491 58.200 0.396 0.000 0.825 75 S CB 1.026 64.415 63.200 0.314 0.000 1.107 75 S HN 2.754 nan 8.310 nan 0.000 0.461 76 A N 0.527 123.619 122.820 0.453 0.000 2.594 76 A HA 0.907 5.235 4.320 0.013 0.000 0.291 76 A C -1.543 176.237 177.584 0.327 0.000 1.105 76 A CA -0.930 51.377 52.037 0.451 0.000 0.694 76 A CB 1.082 20.228 19.000 0.243 0.000 1.291 76 A HN 0.992 nan 8.150 nan 0.000 0.410 77 I N 0.407 121.190 120.570 0.355 0.000 2.533 77 I HA 0.471 4.649 4.170 0.013 0.000 0.290 77 I C -0.903 175.388 176.117 0.290 0.000 1.056 77 I CA -1.001 60.484 61.300 0.309 0.000 1.057 77 I CB 2.199 40.431 38.000 0.387 0.000 1.240 77 I HN 0.284 nan 8.210 nan 0.000 0.423 78 V N 5.037 125.061 119.914 0.184 0.000 2.370 78 V HA 0.317 4.445 4.120 0.013 0.000 0.279 78 V C 1.070 177.270 176.094 0.177 0.000 1.029 78 V CA -0.163 62.200 62.300 0.106 0.000 0.870 78 V CB 1.315 33.138 31.823 -0.001 0.000 0.984 78 V HN 1.003 nan 8.190 nan 0.000 0.451 79 A N 3.939 126.849 122.820 0.150 0.000 1.933 79 A HA 0.001 4.329 4.320 0.013 0.000 0.218 79 A C 1.307 178.938 177.584 0.079 0.000 1.175 79 A CA 1.523 53.646 52.037 0.143 0.000 0.628 79 A CB 0.020 18.941 19.000 -0.131 0.000 0.814 79 A HN 0.727 nan 8.150 nan 0.000 0.444 80 S N -1.075 114.636 115.700 0.019 0.000 2.721 80 S HA 0.550 5.028 4.470 0.013 0.000 0.264 80 S C -0.352 174.276 174.600 0.048 0.000 1.161 80 S CA -0.157 58.082 58.200 0.065 0.000 1.113 80 S CB 0.414 63.707 63.200 0.155 0.000 1.079 80 S HN 0.961 nan 8.310 nan 0.000 0.479 81 A N 2.506 125.289 122.820 -0.061 0.000 2.566 81 A HA 0.488 4.815 4.320 0.013 0.000 0.245 81 A C 1.535 179.094 177.584 -0.042 0.000 1.056 81 A CA 0.775 52.688 52.037 -0.206 0.000 0.757 81 A CB -0.827 17.861 19.000 -0.520 0.000 0.979 81 A HN 2.174 nan 8.150 nan 0.000 0.508 82 G N 1.334 110.147 108.800 0.021 0.000 2.143 82 G HA2 -0.314 3.653 3.960 0.013 0.000 0.249 82 G HA3 -0.314 3.653 3.960 0.013 0.000 0.249 82 G C 0.628 175.555 174.900 0.044 0.000 0.981 82 G CA 0.741 45.874 45.100 0.055 0.000 0.665 82 G HN 1.099 nan 8.290 nan 0.000 0.528 83 F N 2.154 122.080 119.950 -0.041 0.000 2.126 83 F HA -0.070 4.465 4.527 0.013 0.000 0.299 83 F C 2.683 178.460 175.800 -0.039 0.000 1.096 83 F CA 3.002 60.979 58.000 -0.039 0.000 1.255 83 F CB 0.017 38.992 39.000 -0.041 0.000 0.997 83 F HN 0.448 nan 8.300 nan 0.000 0.479 84 S N -1.225 114.566 115.700 0.152 0.000 2.502 84 S HA 0.106 4.584 4.470 0.013 0.000 0.228 84 S C 0.217 174.819 174.600 0.004 0.000 1.061 84 S CA 0.046 58.290 58.200 0.075 0.000 0.935 84 S CB -0.291 62.974 63.200 0.107 0.000 0.809 84 S HN 0.504 nan 8.310 nan 0.000 0.510 85 E N 0.952 121.160 120.200 0.013 0.000 2.340 85 E HA 0.646 5.004 4.350 0.013 0.000 0.273 85 E C -3.346 173.228 176.600 -0.044 0.000 0.891 85 E CA -2.707 53.688 56.400 -0.009 0.000 0.757 85 E CB 1.045 30.767 29.700 0.035 0.000 1.231 85 E HN -0.004 nan 8.360 nan 0.000 0.439 86 P HA -0.004 nan 4.420 nan 0.000 0.266 86 P C -1.306 175.804 177.300 -0.317 0.000 1.195 86 P CA -0.073 62.783 63.100 -0.407 0.000 0.768 86 P CB 0.194 31.363 31.700 -0.884 0.000 0.838 87 F N 3.912 123.652 119.950 -0.350 0.000 2.335 87 F HA 0.338 4.872 4.527 0.012 0.000 0.365 87 F C -0.639 175.047 175.800 -0.190 0.000 1.122 87 F CA -0.586 57.312 58.000 -0.171 0.000 1.151 87 F CB -0.121 38.838 39.000 -0.068 0.000 1.282 87 F HN 0.210 nan 8.300 nan 0.000 0.513 88 Y N 3.086 123.207 120.300 -0.298 0.000 2.310 88 Y HA 0.537 5.094 4.550 0.012 0.000 0.326 88 Y C 0.483 176.168 175.900 -0.358 0.000 1.151 88 Y CA -0.164 57.798 58.100 -0.229 0.000 1.195 88 Y CB 1.422 39.770 38.460 -0.186 0.000 1.210 88 Y HN 0.439 nan 8.280 nan 0.000 0.483 89 S N 1.731 117.418 115.700 -0.022 0.000 2.588 89 S HA 0.542 5.019 4.470 0.013 0.000 0.275 89 S C -1.568 173.055 174.600 0.037 0.000 1.130 89 S CA -0.898 57.305 58.200 0.005 0.000 0.855 89 S CB 1.063 64.358 63.200 0.158 0.000 1.116 89 S HN 0.292 nan 8.310 nan 0.000 0.472 90 F N 2.182 122.251 119.950 0.198 0.000 2.424 90 F HA 0.429 4.966 4.527 0.016 0.000 0.356 90 F C 0.964 176.875 175.800 0.183 0.000 1.110 90 F CA -0.590 57.518 58.000 0.180 0.000 1.161 90 F CB 0.562 39.667 39.000 0.174 0.000 1.115 90 F HN 0.354 nan 8.300 nan 0.000 0.507 91 R N 3.126 123.833 120.500 0.344 0.000 2.267 91 R HA 0.148 4.496 4.340 0.013 0.000 0.319 91 R C -0.243 176.068 176.300 0.019 0.000 1.067 91 R CA -0.442 55.677 56.100 0.031 0.000 0.936 91 R CB 0.268 30.585 30.300 0.029 0.000 1.006 91 R HN 0.538 nan 8.270 nan 0.000 0.452 92 N N 4.256 122.916 118.700 -0.066 0.000 2.469 92 N HA 0.014 4.762 4.740 0.013 0.000 0.239 92 N C -1.203 174.304 175.510 -0.005 0.000 1.053 92 N CA -0.199 52.865 53.050 0.024 0.000 0.937 92 N CB 0.711 39.239 38.487 0.069 0.000 1.163 92 N HN 0.704 nan 8.380 nan 0.000 0.509 93 E N 0.479 120.679 120.200 0.001 0.000 2.320 93 E HA 0.563 4.921 4.350 0.013 0.000 0.264 93 E C -0.794 175.751 176.600 -0.091 0.000 0.923 93 E CA -0.958 55.416 56.400 -0.043 0.000 0.796 93 E CB 1.076 30.763 29.700 -0.023 0.000 1.262 93 E HN 0.377 nan 8.360 nan 0.000 0.428 94 T N -0.807 113.664 114.554 -0.139 0.000 2.918 94 T HA 0.691 5.049 4.350 0.013 0.000 0.286 94 T C -0.447 174.297 174.700 0.074 0.000 1.026 94 T CA -0.811 61.177 62.100 -0.186 0.000 1.031 94 T CB 0.646 69.299 68.868 -0.358 0.000 1.046 94 T HN 0.553 nan 8.240 nan 0.000 0.479 95 F N -0.437 119.473 119.950 -0.066 0.000 2.664 95 F HA 0.832 5.409 4.527 0.083 0.000 0.317 95 F C -1.961 173.863 175.800 0.039 0.000 1.108 95 F CA -1.566 56.434 58.000 -0.000 0.000 0.957 95 F CB 1.232 40.248 39.000 0.028 0.000 1.365 95 F HN 0.451 nan 8.300 nan 0.000 0.475 96 V N 1.712 121.622 119.914 -0.008 0.000 2.409 96 V HA 0.271 4.399 4.120 0.013 0.000 0.291 96 V C -1.159 174.997 176.094 0.103 0.000 1.020 96 V CA -0.532 61.723 62.300 -0.075 0.000 0.848 96 V CB 0.990 32.838 31.823 0.042 0.000 0.990 96 V HN 0.926 nan 8.190 nan 0.000 0.430 97 H N 4.511 123.514 119.070 -0.113 0.000 2.705 97 H HA 0.673 5.234 4.556 0.008 0.000 0.291 97 H C 0.144 175.450 175.328 -0.037 0.000 1.085 97 H CA -0.101 55.980 56.048 0.056 0.000 1.357 97 H CB 1.106 30.917 29.762 0.082 0.000 1.419 97 H HN 0.813 nan 8.280 nan 0.000 0.462 98 A N 4.415 126.991 122.820 -0.407 0.000 2.354 98 A HA 0.324 4.652 4.320 0.013 0.000 0.281 98 A C 0.171 177.316 177.584 -0.731 0.000 1.174 98 A CA -0.203 51.485 52.037 -0.582 0.000 0.828 98 A CB 0.025 18.840 19.000 -0.307 0.000 1.099 98 A HN 0.703 nan 8.150 nan 0.000 0.516 99 S N 2.439 117.750 115.700 -0.647 0.000 2.415 99 S HA 0.239 4.716 4.470 0.013 0.000 0.313 99 S C 1.478 175.911 174.600 -0.280 0.000 1.067 99 S CA -0.539 57.426 58.200 -0.392 0.000 1.099 99 S CB 0.031 63.081 63.200 -0.251 0.000 0.991 99 S HN 0.771 nan 8.310 nan 0.000 0.491 100 R N 3.266 123.653 120.500 -0.188 0.000 2.081 100 R HA -0.067 4.281 4.340 0.013 0.000 0.235 100 R C 2.023 178.282 176.300 -0.068 0.000 1.131 100 R CA 1.948 57.983 56.100 -0.109 0.000 0.960 100 R CB -0.851 29.414 30.300 -0.058 0.000 0.856 100 R HN 0.645 nan 8.270 nan 0.000 0.436 101 S N 0.621 116.286 115.700 -0.059 0.000 2.470 101 S HA 0.085 4.563 4.470 0.013 0.000 0.225 101 S C 1.897 176.475 174.600 -0.036 0.000 1.006 101 S CA 0.239 58.418 58.200 -0.036 0.000 0.934 101 S CB -0.062 63.123 63.200 -0.024 0.000 0.778 101 S HN 0.348 nan 8.310 nan 0.000 0.517 102 L N 0.675 121.864 121.223 -0.056 0.000 2.477 102 L HA 0.253 4.600 4.340 0.013 0.000 0.220 102 L C 0.750 177.595 176.870 -0.041 0.000 1.106 102 L CA 0.280 55.093 54.840 -0.046 0.000 0.851 102 L CB -0.413 41.616 42.059 -0.051 0.000 0.994 102 L HN 0.283 nan 8.230 nan 0.000 0.462 103 S N 0.305 115.969 115.700 -0.060 0.000 3.586 103 S HA -0.159 4.318 4.470 0.013 0.000 0.309 103 S C 0.201 174.805 174.600 0.007 0.000 1.195 103 S CA 0.439 58.632 58.200 -0.011 0.000 0.895 103 S CB -1.724 61.497 63.200 0.035 0.000 0.983 103 S HN 0.295 nan 8.310 nan 0.000 0.563 104 I N 1.462 121.969 120.570 -0.106 0.000 2.385 104 I HA 0.356 4.534 4.170 0.013 0.000 0.294 104 I C 0.194 176.164 176.117 -0.246 0.000 0.988 104 I CA -0.421 60.835 61.300 -0.074 0.000 1.265 104 I CB 1.006 38.965 38.000 -0.069 0.000 1.388 104 I HN 0.149 nan 8.210 nan 0.000 0.480 105 H N 4.045 123.075 119.070 -0.066 0.000 2.697 105 H HA 0.267 4.791 4.556 -0.052 0.000 0.270 105 H C -0.524 174.762 175.328 -0.070 0.000 1.188 105 H CA -0.600 55.402 56.048 -0.076 0.000 1.322 105 H CB 0.327 30.056 29.762 -0.055 0.000 1.405 105 H HN 0.338 nan 8.280 nan 0.000 0.502 106 N N 2.439 121.119 118.700 -0.034 0.000 2.414 106 N HA 0.061 4.809 4.740 0.013 0.000 0.256 106 N C -0.582 174.866 175.510 -0.102 0.000 1.029 106 N CA -0.537 52.488 53.050 -0.042 0.000 0.948 106 N CB 0.676 39.144 38.487 -0.033 0.000 1.102 106 N HN 0.457 nan 8.380 nan 0.000 0.496 107 K N 4.374 124.722 120.400 -0.086 0.000 2.276 107 K HA 0.366 4.694 4.320 0.013 0.000 0.285 107 K C -0.824 175.685 176.600 -0.151 0.000 1.062 107 K CA -0.289 55.912 56.287 -0.142 0.000 0.918 107 K CB 0.370 32.826 32.500 -0.073 0.000 1.055 107 K HN 0.553 nan 8.250 nan 0.000 0.477 108 I N 3.559 123.950 120.570 -0.299 0.000 2.545 108 I HA 0.207 4.385 4.170 0.013 0.000 0.292 108 I C -0.686 175.361 176.117 -0.115 0.000 1.040 108 I CA -1.102 60.090 61.300 -0.181 0.000 1.068 108 I CB 1.809 39.614 38.000 -0.326 0.000 1.251 108 I HN 0.653 nan 8.210 nan 0.000 0.424 109 H N 3.986 123.063 119.070 0.011 0.000 2.548 109 H HA 0.583 5.145 4.556 0.010 0.000 0.331 109 H C -0.468 174.904 175.328 0.074 0.000 1.093 109 H CA -0.274 55.802 56.048 0.047 0.000 1.367 109 H CB 1.385 31.164 29.762 0.028 0.000 1.455 109 H HN 0.339 nan 8.280 nan 0.000 0.519 110 V N 1.458 121.449 119.914 0.130 0.000 2.962 110 V HA 0.521 4.648 4.120 0.013 0.000 0.313 110 V C -0.769 175.314 176.094 -0.018 0.000 1.099 110 V CA -1.166 61.125 62.300 -0.015 0.000 0.971 110 V CB 2.076 33.800 31.823 -0.166 0.000 1.028 110 V HN 0.548 nan 8.190 nan 0.000 0.430 111 L N 2.500 123.665 121.223 -0.096 0.000 2.282 111 L HA 0.670 5.018 4.340 0.013 0.000 0.288 111 L C 0.027 176.891 176.870 -0.010 0.000 1.033 111 L CA -0.161 54.624 54.840 -0.091 0.000 0.807 111 L CB 1.811 43.640 42.059 -0.382 0.000 1.209 111 L HN 0.807 nan 8.230 nan 0.000 0.423 112 S N 3.766 119.567 115.700 0.169 0.000 2.552 112 S HA 0.385 4.862 4.470 0.013 0.000 0.314 112 S C -0.478 174.346 174.600 0.373 0.000 1.099 112 S CA -0.576 57.749 58.200 0.207 0.000 1.070 112 S CB 1.711 64.967 63.200 0.093 0.000 0.998 112 S HN 0.396 nan 8.310 nan 0.000 0.474 113 L N 5.080 126.526 121.223 0.372 0.000 2.499 113 L HA 0.377 4.724 4.340 0.013 0.000 0.273 113 L C 0.038 177.012 176.870 0.173 0.000 1.195 113 L CA 0.490 55.436 54.840 0.177 0.000 0.882 113 L CB -0.633 41.456 42.059 0.049 0.000 1.133 113 L HN 0.963 nan 8.230 nan 0.000 0.483 114 C N 3.118 122.533 119.300 0.192 0.000 3.336 114 C HA 0.614 5.082 4.460 0.013 0.000 0.339 114 C C -0.009 175.089 174.990 0.181 0.000 1.468 114 C CA -0.328 58.783 59.018 0.156 0.000 1.287 114 C CB 1.949 29.758 27.740 0.116 0.000 1.682 114 C HN 0.962 nan 8.230 nan 0.000 0.451 115 H N -1.065 118.022 119.070 0.029 0.000 2.676 115 H HA 0.322 4.886 4.556 0.014 0.000 0.238 115 H C -0.463 174.839 175.328 -0.044 0.000 1.276 115 H CA -0.181 55.816 56.048 -0.085 0.000 0.983 115 H CB -0.691 28.902 29.762 -0.281 0.000 2.000 115 H HN 0.636 nan 8.280 nan 0.000 0.584 116 D N 1.134 121.470 120.400 -0.107 0.000 2.265 116 D HA -0.068 4.580 4.640 0.013 0.000 0.208 116 D C 1.809 178.027 176.300 -0.137 0.000 0.977 116 D CA 0.601 54.528 54.000 -0.121 0.000 0.871 116 D CB 0.363 41.129 40.800 -0.058 0.000 0.925 116 D HN 0.485 nan 8.370 nan 0.000 0.485 117 L N 0.454 121.601 121.223 -0.127 0.000 2.591 117 L HA 0.061 4.409 4.340 0.013 0.000 0.228 117 L C 0.378 177.240 176.870 -0.012 0.000 1.133 117 L CA 0.044 54.832 54.840 -0.087 0.000 0.880 117 L CB -0.458 41.582 42.059 -0.032 0.000 1.033 117 L HN -0.159 nan 8.230 nan 0.000 0.450 118 T N 0.559 115.133 114.554 0.033 0.000 2.905 118 T HA 0.200 4.557 4.350 0.013 0.000 0.299 118 T C 1.312 176.023 174.700 0.018 0.000 1.024 118 T CA 1.004 63.125 62.100 0.034 0.000 1.151 118 T CB 0.950 69.858 68.868 0.067 0.000 0.987 118 T HN 0.608 nan 8.240 nan 0.000 0.535 119 G N 3.502 112.317 108.800 0.026 0.000 2.284 119 G HA2 -0.266 3.701 3.960 0.013 0.000 0.230 119 G HA3 -0.266 3.701 3.960 0.013 0.000 0.230 119 G C 0.145 175.069 174.900 0.041 0.000 1.021 119 G CA -0.144 44.987 45.100 0.053 0.000 0.619 119 G HN 0.733 nan 8.290 nan 0.000 0.510 120 N N 1.309 120.013 118.700 0.007 0.000 2.441 120 N HA 0.466 5.213 4.740 0.013 0.000 0.251 120 N C 0.379 175.900 175.510 0.018 0.000 1.242 120 N CA 0.665 53.724 53.050 0.014 0.000 0.898 120 N CB 0.714 39.197 38.487 -0.006 0.000 1.100 120 N HN 0.297 nan 8.380 nan 0.000 0.443 121 S N 0.971 116.718 115.700 0.078 0.000 2.580 121 S HA 0.347 4.825 4.470 0.013 0.000 0.274 121 S C -0.478 174.156 174.600 0.057 0.000 1.329 121 S CA -0.492 57.784 58.200 0.126 0.000 1.036 121 S CB 0.429 63.778 63.200 0.248 0.000 0.919 121 S HN 0.354 nan 8.310 nan 0.000 0.515 122 L N 3.520 124.765 121.223 0.038 0.000 2.381 122 L HA 0.561 4.908 4.340 0.013 0.000 0.274 122 L C -1.411 175.482 176.870 0.038 0.000 0.988 122 L CA -0.356 54.471 54.840 -0.021 0.000 0.824 122 L CB 1.105 43.053 42.059 -0.185 0.000 1.263 122 L HN 0.574 nan 8.230 nan 0.000 0.410 123 L N 4.832 126.078 121.223 0.039 0.000 2.292 123 L HA 0.699 5.046 4.340 0.013 0.000 0.284 123 L C 0.268 177.179 176.870 0.068 0.000 1.065 123 L CA -0.203 54.665 54.840 0.047 0.000 0.806 123 L CB 1.372 43.417 42.059 -0.023 0.000 1.175 123 L HN 0.832 nan 8.230 nan 0.000 0.431 124 T N -2.325 112.295 114.554 0.110 0.000 2.778 124 T HA 0.441 4.799 4.350 0.013 0.000 0.293 124 T C 0.259 175.061 174.700 0.170 0.000 1.144 124 T CA -0.246 61.926 62.100 0.119 0.000 1.010 124 T CB 1.732 70.646 68.868 0.077 0.000 1.325 124 T HN 0.465 nan 8.240 nan 0.000 0.515 125 S N -1.126 114.664 115.700 0.151 0.000 3.382 125 S HA -0.178 4.299 4.470 0.013 0.000 0.293 125 S C -0.179 174.583 174.600 0.269 0.000 1.262 125 S CA 0.591 58.885 58.200 0.157 0.000 0.969 125 S CB -2.499 60.743 63.200 0.070 0.000 1.136 125 S HN 0.944 nan 8.310 nan 0.000 0.635 126 F N 2.396 122.435 119.950 0.148 0.000 2.504 126 F HA 0.528 5.063 4.527 0.014 0.000 0.369 126 F C -0.115 175.817 175.800 0.219 0.000 1.082 126 F CA 0.072 58.166 58.000 0.157 0.000 1.216 126 F CB 0.338 39.391 39.000 0.089 0.000 1.108 126 F HN 0.245 nan 8.300 nan 0.000 0.554 127 Y N 6.598 126.558 120.300 -0.566 0.000 2.482 127 Y HA 0.538 5.096 4.550 0.012 0.000 0.334 127 Y C -1.824 173.721 175.900 -0.592 0.000 1.091 127 Y CA -1.125 56.708 58.100 -0.446 0.000 1.027 127 Y CB 1.429 39.809 38.460 -0.134 0.000 1.306 127 Y HN 0.569 nan 8.280 nan 0.000 0.446 128 V N 2.521 121.681 119.914 -1.257 0.000 2.962 128 V HA 0.594 4.722 4.120 0.013 0.000 0.313 128 V C -0.671 174.778 176.094 -1.074 0.000 1.099 128 V CA -1.083 60.676 62.300 -0.901 0.000 0.971 128 V CB 1.812 33.372 31.823 -0.439 0.000 1.028 128 V HN 0.901 nan 8.190 nan 0.000 0.430 129 Q N 1.323 120.806 119.800 -0.529 0.000 2.474 129 Q HA 0.245 4.593 4.340 0.013 0.000 0.256 129 Q C 1.126 177.030 176.000 -0.160 0.000 1.048 129 Q CA 0.019 55.685 55.803 -0.227 0.000 0.922 129 Q CB 0.885 29.597 28.738 -0.044 0.000 1.288 129 Q HN 0.677 nan 8.270 nan 0.000 0.484 130 R N 1.084 121.552 120.500 -0.053 0.000 2.117 130 R HA -0.187 4.161 4.340 0.013 0.000 0.243 130 R C 1.393 177.688 176.300 -0.007 0.000 1.143 130 R CA 1.783 57.874 56.100 -0.015 0.000 0.968 130 R CB -0.130 30.185 30.300 0.027 0.000 0.863 130 R HN 0.749 nan 8.270 nan 0.000 0.444 131 D N 0.056 120.452 120.400 -0.007 0.000 2.371 131 D HA -0.123 4.525 4.640 0.013 0.000 0.221 131 D C 1.376 177.686 176.300 0.018 0.000 0.986 131 D CA 0.789 54.793 54.000 0.006 0.000 0.899 131 D CB -0.073 40.727 40.800 0.001 0.000 0.902 131 D HN 0.293 nan 8.370 nan 0.000 0.530 132 L N 0.017 121.243 121.223 0.004 0.000 2.664 132 L HA 0.197 4.545 4.340 0.013 0.000 0.233 132 L C 0.490 177.395 176.870 0.059 0.000 1.113 132 L CA -0.300 54.569 54.840 0.049 0.000 0.896 132 L CB 0.620 42.691 42.059 0.020 0.000 1.163 132 L HN -0.179 nan 8.230 nan 0.000 0.497 133 V N 1.536 121.469 119.914 0.031 0.000 2.720 133 V HA -0.146 3.982 4.120 0.013 0.000 0.307 133 V C 0.879 177.008 176.094 0.059 0.000 1.071 133 V CA 0.522 62.853 62.300 0.053 0.000 1.199 133 V CB 0.467 32.317 31.823 0.044 0.000 0.900 133 V HN 0.601 nan 8.190 nan 0.000 0.494 134 Q N 1.610 121.447 119.800 0.063 0.000 2.453 134 Q HA -0.194 4.154 4.340 0.013 0.000 0.294 134 Q C 0.266 176.286 176.000 0.034 0.000 1.295 134 Q CA 0.829 56.658 55.803 0.043 0.000 0.853 134 Q CB -0.979 27.780 28.738 0.035 0.000 1.193 134 Q HN 1.007 nan 8.270 nan 0.000 0.461 135 S N -2.295 113.432 115.700 0.045 0.000 2.677 135 S HA 0.631 5.109 4.470 0.013 0.000 0.304 135 S C 1.142 175.711 174.600 -0.052 0.000 1.108 135 S CA -0.445 57.767 58.200 0.021 0.000 0.944 135 S CB 1.985 65.259 63.200 0.124 0.000 1.127 135 S HN 0.484 nan 8.310 nan 0.000 0.511 136 V N -0.955 118.834 119.914 -0.208 0.000 2.720 136 V HA -0.099 4.029 4.120 0.013 0.000 0.256 136 V C 1.707 177.612 176.094 -0.315 0.000 1.082 136 V CA 1.297 63.413 62.300 -0.307 0.000 1.101 136 V CB -1.802 29.759 31.823 -0.437 0.000 0.693 136 V HN 0.853 nan 8.190 nan 0.000 0.479 137 Y N 1.517 121.828 120.300 0.018 0.000 2.314 137 Y HA 0.310 4.868 4.550 0.013 0.000 0.293 137 Y C 2.762 178.686 175.900 0.040 0.000 1.129 137 Y CA 0.885 58.996 58.100 0.018 0.000 1.201 137 Y CB -0.986 37.475 38.460 0.002 0.000 0.999 137 Y HN 0.292 nan 8.280 nan 0.000 0.541 138 A N 0.325 123.252 122.820 0.178 0.000 1.898 138 A HA -0.146 4.182 4.320 0.013 0.000 0.216 138 A C 2.151 179.859 177.584 0.207 0.000 1.181 138 A CA 1.531 53.705 52.037 0.229 0.000 0.620 138 A CB -0.372 18.763 19.000 0.225 0.000 0.819 138 A HN 0.313 nan 8.150 nan 0.000 0.442 139 E N -0.331 119.919 120.200 0.082 0.000 2.058 139 E HA -0.216 4.142 4.350 0.013 0.000 0.194 139 E C 2.010 178.640 176.600 0.050 0.000 0.997 139 E CA 1.419 57.837 56.400 0.030 0.000 0.801 139 E CB -0.610 29.072 29.700 -0.031 0.000 0.746 139 E HN 0.538 nan 8.360 nan 0.000 0.450 140 L N 2.155 123.410 121.223 0.054 0.000 2.017 140 L HA -0.147 4.201 4.340 0.013 0.000 0.208 140 L C 1.966 178.896 176.870 0.100 0.000 1.073 140 L CA 1.834 56.716 54.840 0.070 0.000 0.745 140 L CB -0.774 41.342 42.059 0.094 0.000 0.894 140 L HN 0.095 nan 8.230 nan 0.000 0.432 141 N N -1.383 117.406 118.700 0.149 0.000 2.149 141 N HA -0.227 4.521 4.740 0.013 0.000 0.188 141 N C 1.915 177.570 175.510 0.241 0.000 1.019 141 N CA 1.542 54.684 53.050 0.154 0.000 0.857 141 N CB 0.077 38.615 38.487 0.084 0.000 0.997 141 N HN 0.533 nan 8.380 nan 0.000 0.426 142 S N 0.378 116.271 115.700 0.322 0.000 2.341 142 S HA 0.066 4.544 4.470 0.013 0.000 0.216 142 S C 1.838 176.455 174.600 0.029 0.000 1.034 142 S CA 0.521 58.834 58.200 0.187 0.000 0.964 142 S CB 0.043 63.225 63.200 -0.029 0.000 0.882 142 S HN 0.324 nan 8.310 nan 0.000 0.469 143 R N 0.362 120.870 120.500 0.013 0.000 2.236 143 R HA 0.145 4.493 4.340 0.013 0.000 0.208 143 R C 2.400 178.691 176.300 -0.014 0.000 1.036 143 R CA 0.675 56.768 56.100 -0.011 0.000 1.001 143 R CB -0.560 29.737 30.300 -0.006 0.000 0.896 143 R HN 0.517 nan 8.270 nan 0.000 0.464 144 G N 1.272 110.064 108.800 -0.014 0.000 2.450 144 G HA2 -0.284 3.684 3.960 0.013 0.000 0.220 144 G HA3 -0.284 3.684 3.960 0.013 0.000 0.220 144 G C 1.351 176.165 174.900 -0.143 0.000 1.130 144 G CA 0.451 45.556 45.100 0.008 0.000 0.760 144 G HN 0.260 nan 8.290 nan 0.000 0.557 145 R N -0.287 120.026 120.500 -0.311 0.000 2.096 145 R HA 0.072 4.420 4.340 0.013 0.000 0.235 145 R C 2.563 178.771 176.300 -0.153 0.000 1.127 145 R CA 0.904 56.779 56.100 -0.374 0.000 0.968 145 R CB -0.407 29.754 30.300 -0.231 0.000 0.861 145 R HN 0.346 nan 8.270 nan 0.000 0.440 146 L N 0.427 121.597 121.223 -0.090 0.000 2.056 146 L HA -0.156 4.192 4.340 0.013 0.000 0.207 146 L C 2.333 179.182 176.870 -0.034 0.000 1.078 146 L CA 1.084 55.888 54.840 -0.062 0.000 0.749 146 L CB -0.456 41.596 42.059 -0.011 0.000 0.901 146 L HN 0.173 nan 8.230 nan 0.000 0.433 147 L N -1.172 120.066 121.223 0.026 0.000 2.042 147 L HA -0.179 4.169 4.340 0.013 0.000 0.210 147 L C 1.546 178.499 176.870 0.138 0.000 1.076 147 L CA 0.663 55.552 54.840 0.082 0.000 0.749 147 L CB -0.422 41.717 42.059 0.133 0.000 0.893 147 L HN 0.093 nan 8.230 nan 0.000 0.432 151 S N -0.004 115.556 115.700 -0.234 0.000 2.461 151 S HA 0.057 4.535 4.470 0.013 0.000 0.228 151 S C 0.449 174.599 174.600 -0.749 0.000 1.005 151 S CA 1.171 59.102 58.200 -0.449 0.000 0.942 151 S CB -0.304 62.605 63.200 -0.484 0.000 0.776 151 S HN 0.704 nan 8.310 nan 0.000 0.514 152 H N -0.143 118.768 119.070 -0.266 0.000 2.535 152 H HA 0.250 4.814 4.556 0.013 0.000 0.232 152 H C -2.028 173.221 175.328 -0.132 0.000 1.405 152 H CA -1.465 54.418 56.048 -0.275 0.000 1.224 152 H CB 0.586 30.029 29.762 -0.531 0.000 1.763 152 H HN 0.148 nan 8.280 nan 0.000 0.529 153 P HA -0.184 nan 4.420 nan 0.000 0.218 153 P C 1.144 178.462 177.300 0.030 0.000 1.149 153 P CA 1.167 64.287 63.100 0.034 0.000 0.817 153 P CB 0.670 32.366 31.700 -0.006 0.000 0.785 154 E N 0.023 120.196 120.200 -0.045 0.000 2.268 154 E HA -0.110 4.248 4.350 0.013 0.000 0.195 154 E C 2.029 178.453 176.600 -0.294 0.000 0.995 154 E CA 0.608 56.975 56.400 -0.055 0.000 0.836 154 E CB -0.303 29.440 29.700 0.072 0.000 0.763 154 E HN 0.383 nan 8.360 nan 0.000 0.491 155 R N -0.560 119.568 120.500 -0.619 0.000 2.280 155 R HA 0.043 4.390 4.340 0.013 0.000 0.207 155 R C 0.140 175.842 176.300 -0.995 0.000 1.043 155 R CA 0.475 55.913 56.100 -1.103 0.000 1.006 155 R CB 0.181 29.700 30.300 -1.303 0.000 0.885 155 R HN -0.019 nan 8.270 nan 0.000 0.467 156 F N -1.420 118.442 119.950 -0.146 0.000 2.640 156 F HA 0.509 5.043 4.527 0.013 0.000 0.324 156 F C 0.364 176.149 175.800 -0.026 0.000 1.077 156 F CA -1.454 56.511 58.000 -0.059 0.000 0.965 156 F CB 0.718 39.684 39.000 -0.057 0.000 1.351 156 F HN -0.203 nan 8.300 nan 0.000 0.487 157 A N 0.055 123.002 122.820 0.211 0.000 2.310 157 A HA 0.270 4.597 4.320 0.013 0.000 0.260 157 A C 0.469 178.110 177.584 0.095 0.000 1.112 157 A CA -0.179 51.929 52.037 0.119 0.000 0.804 157 A CB -0.042 19.017 19.000 0.098 0.000 1.081 157 A HN 0.768 nan 8.150 nan 0.000 0.499 158 D N -0.426 120.007 120.400 0.056 0.000 2.340 158 D HA 0.370 5.018 4.640 0.013 0.000 0.220 158 D C 0.311 176.614 176.300 0.006 0.000 1.039 158 D CA 1.308 55.324 54.000 0.027 0.000 0.866 158 D CB 0.176 40.987 40.800 0.020 0.000 0.913 158 D HN 0.658 nan 8.370 nan 0.000 0.523 159 A N -0.117 122.715 122.820 0.021 0.000 2.498 159 A HA 0.656 4.983 4.320 0.013 0.000 0.298 159 A C -0.929 176.675 177.584 0.033 0.000 1.075 159 A CA -0.563 51.477 52.037 0.004 0.000 0.714 159 A CB 1.876 20.892 19.000 0.027 0.000 1.299 159 A HN -0.091 nan 8.150 nan 0.000 0.407 160 V N 1.373 121.304 119.914 0.029 0.000 2.656 160 V HA 0.701 4.828 4.120 0.013 0.000 0.307 160 V C -0.122 176.119 176.094 0.246 0.000 1.051 160 V CA -0.496 61.883 62.300 0.131 0.000 0.893 160 V CB 1.484 33.424 31.823 0.195 0.000 0.999 160 V HN 1.264 nan 8.190 nan 0.000 0.426 161 V N 2.478 122.519 119.914 0.212 0.000 2.960 161 V HA 0.959 5.087 4.120 0.013 0.000 0.315 161 V C -0.876 175.319 176.094 0.168 0.000 1.087 161 V CA -0.912 61.529 62.300 0.235 0.000 0.982 161 V CB 2.072 33.976 31.823 0.135 0.000 1.039 161 V HN 0.799 nan 8.190 nan 0.000 0.437 162 V N 1.514 121.522 119.914 0.158 0.000 2.777 162 V HA 0.561 4.689 4.120 0.013 0.000 0.306 162 V C -0.874 175.308 176.094 0.146 0.000 1.112 162 V CA -0.190 62.156 62.300 0.076 0.000 0.917 162 V CB 1.769 33.530 31.823 -0.103 0.000 1.018 162 V HN 1.196 nan 8.190 nan 0.000 0.426 163 E N 6.593 126.909 120.200 0.192 0.000 2.081 163 E HA 0.418 4.776 4.350 0.013 0.000 0.276 163 E C -0.874 175.833 176.600 0.178 0.000 0.950 163 E CA -0.713 55.821 56.400 0.223 0.000 0.776 163 E CB 1.093 30.971 29.700 0.298 0.000 1.094 163 E HN 0.621 nan 8.360 nan 0.000 0.402 164 I N 4.525 125.201 120.570 0.178 0.000 2.395 164 I HA 0.071 4.249 4.170 0.013 0.000 0.289 164 I C 0.807 177.029 176.117 0.174 0.000 1.023 164 I CA -0.457 60.948 61.300 0.174 0.000 1.350 164 I CB 1.082 39.218 38.000 0.228 0.000 1.409 164 I HN 0.359 nan 8.210 nan 0.000 0.507 165 V N 7.143 127.157 119.914 0.167 0.000 2.644 165 V HA 0.177 4.305 4.120 0.013 0.000 0.305 165 V C 0.990 177.202 176.094 0.196 0.000 1.053 165 V CA 0.260 62.664 62.300 0.172 0.000 1.186 165 V CB 0.516 32.426 31.823 0.146 0.000 0.895 165 V HN 0.976 nan 8.190 nan 0.000 0.490 166 G N 4.813 113.727 108.800 0.191 0.000 2.588 166 G HA2 0.239 4.207 3.960 0.013 0.000 0.278 166 G HA3 0.239 4.207 3.960 0.013 0.000 0.278 166 G C -0.846 174.166 174.900 0.187 0.000 1.307 166 G CA -0.512 44.688 45.100 0.167 0.000 1.016 166 G HN 0.970 nan 8.290 nan 0.000 0.503 167 Y N 1.055 121.379 120.300 0.041 0.000 2.402 167 Y HA 0.421 4.979 4.550 0.013 0.000 0.333 167 Y C 0.510 176.394 175.900 -0.027 0.000 1.076 167 Y CA -0.299 57.803 58.100 0.003 0.000 1.299 167 Y CB 0.616 39.056 38.460 -0.033 0.000 1.197 167 Y HN 0.563 nan 8.280 nan 0.000 0.517 168 S N 4.138 119.333 115.700 -0.842 0.000 2.549 168 S HA 0.479 4.957 4.470 0.013 0.000 0.280 168 S C -1.116 172.925 174.600 -0.931 0.000 1.109 168 S CA -1.036 56.725 58.200 -0.731 0.000 0.905 168 S CB 1.711 64.729 63.200 -0.303 0.000 1.081 168 S HN 0.712 nan 8.310 nan 0.000 0.477 169 D N 0.690 120.780 120.400 -0.516 0.000 2.440 169 D HA 0.245 4.893 4.640 0.013 0.000 0.269 169 D C 0.864 177.119 176.300 -0.075 0.000 1.249 169 D CA -0.434 53.428 54.000 -0.230 0.000 1.055 169 D CB 0.088 40.904 40.800 0.027 0.000 1.104 169 D HN 0.552 nan 8.370 nan 0.000 0.561 170 E N -1.434 118.768 120.200 0.003 0.000 2.268 170 E HA -0.136 4.222 4.350 0.013 0.000 0.195 170 E C 1.636 178.265 176.600 0.047 0.000 0.995 170 E CA 1.078 57.501 56.400 0.037 0.000 0.836 170 E CB -0.037 29.689 29.700 0.044 0.000 0.763 170 E HN 0.455 nan 8.360 nan 0.000 0.491 171 Q N -1.476 118.351 119.800 0.045 0.000 2.360 171 Q HA 0.191 4.539 4.340 0.013 0.000 0.202 171 Q C 0.679 176.720 176.000 0.069 0.000 0.915 171 Q CA 0.409 56.244 55.803 0.053 0.000 0.943 171 Q CB 0.842 29.612 28.738 0.053 0.000 1.064 171 Q HN 0.332 nan 8.270 nan 0.000 0.511 172 G N 0.969 109.814 108.800 0.074 0.000 2.147 172 G HA2 -0.215 3.753 3.960 0.013 0.000 0.244 172 G HA3 -0.215 3.753 3.960 0.013 0.000 0.244 172 G C -0.410 174.588 174.900 0.165 0.000 1.005 172 G CA -0.238 44.940 45.100 0.130 0.000 0.713 172 G HN 0.202 nan 8.290 nan 0.000 0.515 173 E N 0.574 120.824 120.200 0.083 0.000 2.200 173 E HA 0.438 4.796 4.350 0.013 0.000 0.283 173 E C -0.042 176.550 176.600 -0.013 0.000 1.015 173 E CA -0.044 56.413 56.400 0.096 0.000 0.819 173 E CB 1.686 31.445 29.700 0.099 0.000 1.081 173 E HN 0.266 nan 8.360 nan 0.000 0.397 174 S N 4.141 119.820 115.700 -0.035 0.000 2.422 174 S HA 0.314 4.792 4.470 0.013 0.000 0.308 174 S C -1.860 172.826 174.600 0.144 0.000 1.097 174 S CA -1.747 56.386 58.200 -0.111 0.000 1.099 174 S CB 1.017 63.907 63.200 -0.517 0.000 0.976 174 S HN 0.078 nan 8.310 nan 0.000 0.471 175 P HA -0.076 nan 4.420 nan 0.000 0.215 175 P C 1.019 178.431 177.300 0.186 0.000 1.153 175 P CA 0.867 64.073 63.100 0.176 0.000 0.853 175 P CB -0.001 31.813 31.700 0.191 0.000 0.788 176 F N -0.931 119.099 119.950 0.132 0.000 2.084 176 F HA -0.133 4.399 4.527 0.010 0.000 0.296 176 F C 2.382 178.309 175.800 0.213 0.000 1.111 176 F CA 1.314 59.406 58.000 0.153 0.000 1.224 176 F CB -0.823 38.286 39.000 0.181 0.000 0.991 176 F HN -0.044 nan 8.300 nan 0.000 0.471 177 W N 1.606 123.062 121.300 0.261 0.000 2.318 177 W HA -0.307 4.360 4.660 0.013 0.000 0.313 177 W C 1.808 178.385 176.519 0.096 0.000 1.221 177 W CA 1.903 59.387 57.345 0.233 0.000 1.266 177 W CB -0.718 28.953 29.460 0.351 0.000 1.150 177 W HN 0.059 nan 8.180 nan 0.000 0.496 178 N N 0.886 119.596 118.700 0.016 0.000 2.205 178 N HA -0.150 4.598 4.740 0.013 0.000 0.186 178 N C 1.745 177.124 175.510 -0.218 0.000 1.015 178 N CA 2.214 55.191 53.050 -0.121 0.000 0.862 178 N CB -0.931 37.571 38.487 0.025 0.000 0.986 178 N HN 0.239 nan 8.380 nan 0.000 0.429 179 A N -0.477 122.215 122.820 -0.213 0.000 2.081 179 A HA 0.179 4.507 4.320 0.013 0.000 0.214 179 A C 1.888 179.276 177.584 -0.326 0.000 1.158 179 A CA 0.593 52.481 52.037 -0.247 0.000 0.724 179 A CB 0.254 19.119 19.000 -0.225 0.000 0.826 179 A HN 0.075 nan 8.150 nan 0.000 0.463 180 V N -1.934 117.733 119.914 -0.412 0.000 4.535 180 V HA 0.229 4.357 4.120 0.013 0.000 0.173 180 V C 2.576 178.541 176.094 -0.215 0.000 1.036 180 V CA 0.609 62.717 62.300 -0.320 0.000 1.412 180 V CB -1.193 30.307 31.823 -0.538 0.000 1.991 180 V HN 0.322 nan 8.190 nan 0.000 0.469 181 G N -0.033 108.592 108.800 -0.291 0.000 2.469 181 G HA2 -0.316 3.652 3.960 0.013 0.000 0.219 181 G HA3 -0.316 3.652 3.960 0.013 0.000 0.219 181 G C 1.585 175.927 174.900 -0.930 0.000 1.150 181 G CA 1.392 46.209 45.100 -0.472 0.000 0.763 181 G HN 0.365 nan 8.290 nan 0.000 0.561 182 R N 0.451 120.022 120.500 -1.549 0.000 2.193 182 R HA -0.043 4.305 4.340 0.013 0.000 0.229 182 R C 2.099 178.139 176.300 -0.434 0.000 1.110 182 R CA 1.377 56.862 56.100 -1.024 0.000 0.988 182 R CB -0.299 29.451 30.300 -0.918 0.000 0.871 182 R HN 0.480 nan 8.270 nan 0.000 0.458 183 N N -1.134 117.306 118.700 -0.435 0.000 2.459 183 N HA -0.074 4.674 4.740 0.013 0.000 0.181 183 N C 0.466 175.632 175.510 -0.573 0.000 1.046 183 N CA 0.754 53.524 53.050 -0.467 0.000 0.904 183 N CB 0.148 38.301 38.487 -0.556 0.000 0.964 183 N HN 0.162 nan 8.380 nan 0.000 0.444 184 F N -1.183 118.705 119.950 -0.105 0.000 2.678 184 F HA 0.305 4.839 4.527 0.011 0.000 0.291 184 F C -0.021 175.881 175.800 0.169 0.000 1.123 184 F CA -0.083 57.922 58.000 0.008 0.000 1.395 184 F CB 0.570 39.564 39.000 -0.011 0.000 1.121 184 F HN -0.138 nan 8.300 nan 0.000 0.592 185 F N 0.876 120.873 119.950 0.078 0.000 3.051 185 F HA 0.270 4.805 4.527 0.012 0.000 0.363 185 F C -0.608 175.286 175.800 0.157 0.000 1.257 185 F CA -1.770 56.314 58.000 0.140 0.000 1.126 185 F CB 0.440 39.581 39.000 0.236 0.000 1.476 185 F HN -0.278 nan 8.300 nan 0.000 0.576 186 D N 6.352 126.686 120.400 -0.109 0.000 2.688 186 D HA 0.213 4.861 4.640 0.013 0.000 0.228 186 D C -0.293 175.945 176.300 -0.103 0.000 1.116 186 D CA 0.453 54.403 54.000 -0.084 0.000 1.023 186 D CB -0.201 40.554 40.800 -0.074 0.000 1.100 186 D HN 0.428 nan 8.370 nan 0.000 0.487 187 L N 1.758 122.997 121.223 0.027 0.000 2.344 187 L HA 0.329 4.677 4.340 0.013 0.000 0.272 187 L C 0.918 178.017 176.870 0.381 0.000 1.035 187 L CA -1.305 53.597 54.840 0.103 0.000 0.807 187 L CB 1.159 43.257 42.059 0.065 0.000 1.237 187 L HN 0.163 nan 8.230 nan 0.000 0.442 188 N N -0.085 118.757 118.700 0.236 0.000 2.354 188 N HA -0.106 4.641 4.740 0.013 0.000 0.246 188 N C 0.663 176.274 175.510 0.168 0.000 1.285 188 N CA -0.114 53.120 53.050 0.307 0.000 0.925 188 N CB 0.365 38.959 38.487 0.177 0.000 1.174 188 N HN 0.587 nan 8.380 nan 0.000 0.478 189 Y N 0.393 120.684 120.300 -0.016 0.000 2.128 189 Y HA -0.123 4.436 4.550 0.014 0.000 0.284 189 Y C 1.740 177.464 175.900 -0.292 0.000 1.154 189 Y CA 1.554 59.410 58.100 -0.406 0.000 1.149 189 Y CB -0.148 38.244 38.460 -0.115 0.000 0.976 189 Y HN 0.504 nan 8.280 nan 0.000 0.505 190 I N 0.892 121.323 120.570 -0.232 0.000 2.163 190 I HA -0.285 3.893 4.170 0.013 0.000 0.243 190 I C 2.249 178.193 176.117 -0.288 0.000 1.085 190 I CA 1.665 62.783 61.300 -0.302 0.000 1.347 190 I CB -1.543 36.397 38.000 -0.101 0.000 1.044 190 I HN 0.379 nan 8.210 nan 0.000 0.408 191 E N 0.986 121.082 120.200 -0.173 0.000 2.077 191 E HA -0.178 4.180 4.350 0.013 0.000 0.193 191 E C 2.336 178.842 176.600 -0.157 0.000 0.989 191 E CA 1.456 57.782 56.400 -0.124 0.000 0.800 191 E CB -0.196 29.475 29.700 -0.048 0.000 0.746 191 E HN 0.511 nan 8.360 nan 0.000 0.452 192 A N 1.406 124.080 122.820 -0.244 0.000 1.930 192 A HA -0.194 4.134 4.320 0.013 0.000 0.217 192 A C 1.991 179.361 177.584 -0.357 0.000 1.175 192 A CA 1.185 53.085 52.037 -0.229 0.000 0.627 192 A CB -0.191 18.468 19.000 -0.569 0.000 0.815 192 A HN 0.066 nan 8.150 nan 0.000 0.443 193 E N 0.152 119.996 120.200 -0.593 0.000 2.076 193 E HA -0.113 4.245 4.350 0.013 0.000 0.190 193 E C 1.931 178.294 176.600 -0.395 0.000 0.979 193 E CA 0.966 56.981 56.400 -0.641 0.000 0.807 193 E CB -0.288 28.927 29.700 -0.809 0.000 0.761 193 E HN 0.629 nan 8.360 nan 0.000 0.454 194 K N 0.677 120.896 120.400 -0.302 0.000 2.044 194 K HA -0.177 4.151 4.320 0.013 0.000 0.210 194 K C 2.204 178.721 176.600 -0.138 0.000 1.049 194 K CA 1.035 57.208 56.287 -0.190 0.000 0.927 194 K CB -0.255 32.160 32.500 -0.143 0.000 0.713 194 K HN -0.013 nan 8.250 nan 0.000 0.443 195 L N 0.846 122.005 121.223 -0.107 0.000 2.017 195 L HA -0.168 4.179 4.340 0.013 0.000 0.208 195 L C 2.317 179.158 176.870 -0.049 0.000 1.073 195 L CA 1.765 56.587 54.840 -0.030 0.000 0.745 195 L CB -0.862 41.239 42.059 0.070 0.000 0.894 195 L HN 0.065 nan 8.230 nan 0.000 0.432 196 S N -0.736 114.887 115.700 -0.128 0.000 2.383 196 S HA -0.140 4.338 4.470 0.013 0.000 0.229 196 S C 1.996 176.509 174.600 -0.145 0.000 1.030 196 S CA 1.306 59.407 58.200 -0.165 0.000 1.002 196 S CB -0.785 62.123 63.200 -0.487 0.000 0.829 196 S HN 0.679 nan 8.310 nan 0.000 0.467 197 G N 1.752 110.450 108.800 -0.171 0.000 2.404 197 G HA2 -0.097 3.871 3.960 0.013 0.000 0.215 197 G HA3 -0.097 3.871 3.960 0.013 0.000 0.215 197 G C 1.353 176.201 174.900 -0.087 0.000 1.174 197 G CA 1.061 46.082 45.100 -0.133 0.000 0.780 197 G HN 0.645 nan 8.290 nan 0.000 0.537 198 L N -1.252 119.927 121.223 -0.074 0.000 2.376 198 L HA 0.369 4.717 4.340 0.013 0.000 0.219 198 L C 1.303 178.154 176.870 -0.032 0.000 1.133 198 L CA 0.490 55.300 54.840 -0.049 0.000 0.816 198 L CB -0.442 41.592 42.059 -0.041 0.000 0.933 198 L HN -0.191 nan 8.230 nan 0.000 0.449 211 Y N 2.792 122.695 120.300 -0.662 0.000 2.300 211 Y HA 0.472 5.029 4.550 0.010 0.000 0.328 211 Y C -1.783 173.988 175.900 -0.214 0.000 1.270 211 Y CA -1.962 55.884 58.100 -0.422 0.000 1.352 211 Y CB 0.534 38.764 38.460 -0.382 0.000 1.286 211 Y HN 0.132 nan 8.280 nan 0.000 0.536 212 P HA 0.089 nan 4.420 nan 0.000 0.269 212 P C -0.988 176.178 177.300 -0.222 0.000 1.215 212 P CA 0.232 63.233 63.100 -0.165 0.000 0.780 212 P CB 0.497 32.003 31.700 -0.323 0.000 0.898 213 I N 2.297 122.725 120.570 -0.235 0.000 2.354 213 I HA 0.217 4.395 4.170 0.013 0.000 0.292 213 I C -0.255 175.727 176.117 -0.225 0.000 0.989 213 I CA -0.794 60.402 61.300 -0.174 0.000 1.188 213 I CB 0.710 38.594 38.000 -0.194 0.000 1.342 213 I HN 0.283 nan 8.210 nan 0.000 0.457 214 Y N 5.595 125.902 120.300 0.012 0.000 2.480 214 Y HA 0.068 4.619 4.550 0.001 0.000 0.341 214 Y C 1.301 177.215 175.900 0.023 0.000 1.031 214 Y CA -0.179 57.950 58.100 0.048 0.000 1.295 214 Y CB 0.676 39.167 38.460 0.053 0.000 1.162 214 Y HN 0.389 nan 8.280 nan 0.000 0.523 215 V N 5.750 125.747 119.914 0.138 0.000 2.332 215 V HA -0.245 3.882 4.120 0.013 0.000 0.248 215 V C -0.736 175.411 176.094 0.088 0.000 1.055 215 V CA 1.756 64.111 62.300 0.092 0.000 1.038 215 V CB -1.295 30.585 31.823 0.095 0.000 0.651 215 V HN 0.646 nan 8.190 nan 0.000 0.450 216 P HA -0.122 nan 4.420 nan 0.000 0.221 216 P C 1.649 178.978 177.300 0.048 0.000 1.145 216 P CA 1.312 64.455 63.100 0.072 0.000 0.795 216 P CB -0.070 31.676 31.700 0.076 0.000 0.775 217 L N -2.266 118.997 121.223 0.068 0.000 2.492 217 L HA 0.051 4.399 4.340 0.013 0.000 0.223 217 L C 1.108 177.979 176.870 0.002 0.000 1.132 217 L CA -0.020 54.838 54.840 0.030 0.000 0.850 217 L CB -0.413 41.675 42.059 0.048 0.000 0.966 217 L HN -0.020 nan 8.230 nan 0.000 0.454 218 L N 0.491 121.714 121.223 0.001 0.000 2.436 218 L HA 0.210 4.558 4.340 0.013 0.000 0.265 218 L C -1.978 174.877 176.870 -0.024 0.000 1.168 218 L CA -1.945 52.875 54.840 -0.033 0.000 0.815 218 L CB -0.047 41.985 42.059 -0.044 0.000 1.109 218 L HN -0.212 nan 8.230 nan 0.000 0.462 219 P HA 0.017 nan 4.420 nan 0.000 0.269 219 P C -0.154 177.142 177.300 -0.006 0.000 1.209 219 P CA -0.222 62.864 63.100 -0.022 0.000 0.776 219 P CB 0.532 32.215 31.700 -0.028 0.000 0.876 220 D N 1.970 122.368 120.400 -0.005 0.000 2.133 220 D HA -0.227 4.421 4.640 0.013 0.000 0.192 220 D C 1.920 178.224 176.300 0.006 0.000 1.001 220 D CA 2.189 56.189 54.000 -0.001 0.000 0.844 220 D CB -0.702 40.094 40.800 -0.007 0.000 0.944 220 D HN 0.395 nan 8.370 nan 0.000 0.447 221 A N 0.815 123.641 122.820 0.010 0.000 1.940 221 A HA -0.067 4.260 4.320 0.013 0.000 0.219 221 A C 2.319 179.936 177.584 0.055 0.000 1.176 221 A CA 2.412 54.462 52.037 0.022 0.000 0.631 221 A CB -0.689 18.329 19.000 0.029 0.000 0.814 221 A HN 0.263 nan 8.150 nan 0.000 0.446 222 A N -0.763 122.092 122.820 0.060 0.000 1.898 222 A HA -0.180 4.147 4.320 0.013 0.000 0.216 222 A C 2.124 179.806 177.584 0.164 0.000 1.181 222 A CA 1.533 53.641 52.037 0.118 0.000 0.620 222 A CB -0.579 18.430 19.000 0.014 0.000 0.819 222 A HN 0.642 nan 8.150 nan 0.000 0.442 223 Q N -0.424 119.428 119.800 0.086 0.000 2.061 223 Q HA -0.250 4.098 4.340 0.013 0.000 0.204 223 Q C 1.966 177.996 176.000 0.050 0.000 0.984 223 Q CA 1.866 57.711 55.803 0.070 0.000 0.846 223 Q CB -0.271 28.482 28.738 0.024 0.000 0.902 223 Q HN 0.778 nan 8.270 nan 0.000 0.421 224 E N 0.859 121.073 120.200 0.024 0.000 2.153 224 E HA -0.117 4.240 4.350 0.013 0.000 0.194 224 E C 1.114 177.706 176.600 -0.014 0.000 0.988 224 E CA 0.837 57.230 56.400 -0.013 0.000 0.811 224 E CB 0.022 29.699 29.700 -0.038 0.000 0.746 224 E HN 0.260 nan 8.360 nan 0.000 0.466 228 Q N 1.437 121.229 119.800 -0.013 0.000 2.259 228 Q HA 0.587 4.935 4.340 0.013 0.000 0.249 228 Q C 0.318 176.333 176.000 0.025 0.000 0.914 228 Q CA -0.554 55.226 55.803 -0.038 0.000 0.904 228 Q CB 1.928 30.634 28.738 -0.052 0.000 1.213 228 Q HN 0.376 nan 8.270 nan 0.000 0.428 229 V N 0.588 120.492 119.914 -0.017 0.000 2.834 229 V HA 0.347 4.474 4.120 0.013 0.000 0.313 229 V C 0.073 176.263 176.094 0.161 0.000 1.060 229 V CA -0.917 61.423 62.300 0.067 0.000 0.989 229 V CB 1.423 33.246 31.823 0.001 0.000 1.041 229 V HN 0.877 nan 8.190 nan 0.000 0.459 230 H N 3.717 122.859 119.070 0.120 0.000 3.001 230 H HA 0.148 4.711 4.556 0.013 0.000 0.334 230 H C -1.874 173.522 175.328 0.113 0.000 1.034 230 H CA -0.612 55.501 56.048 0.109 0.000 1.420 230 H CB 1.862 31.668 29.762 0.073 0.000 1.405 230 H HN 0.514 nan 8.280 nan 0.000 0.593 231 P HA -0.142 nan 4.420 nan 0.000 0.217 231 P C 1.120 178.513 177.300 0.154 0.000 1.148 231 P CA 1.646 64.742 63.100 -0.007 0.000 0.828 231 P CB 0.113 31.765 31.700 -0.079 0.000 0.783 232 R N -1.133 119.608 120.500 0.402 0.000 2.276 232 R HA 0.162 4.510 4.340 0.013 0.000 0.203 232 R C 1.736 178.189 176.300 0.253 0.000 1.017 232 R CA 0.843 57.138 56.100 0.325 0.000 1.010 232 R CB -0.272 30.229 30.300 0.335 0.000 0.900 232 R HN 0.142 nan 8.270 nan 0.000 0.469 233 A N -0.002 122.971 122.820 0.255 0.000 2.348 233 A HA -0.001 4.327 4.320 0.013 0.000 0.224 233 A C 1.743 179.416 177.584 0.148 0.000 1.227 233 A CA -0.117 52.038 52.037 0.197 0.000 0.885 233 A CB 0.262 19.387 19.000 0.209 0.000 0.933 233 A HN 0.073 nan 8.150 nan 0.000 0.506 234 Q N 0.173 120.042 119.800 0.116 0.000 2.135 234 Q HA -0.168 4.179 4.340 0.013 0.000 0.204 234 Q C 1.626 177.696 176.000 0.116 0.000 0.981 234 Q CA 2.011 57.863 55.803 0.082 0.000 0.856 234 Q CB -0.536 28.222 28.738 0.033 0.000 0.902 234 Q HN 0.641 nan 8.270 nan 0.000 0.425 235 I N -0.392 120.233 120.570 0.091 0.000 2.163 235 I HA -0.307 3.870 4.170 0.013 0.000 0.243 235 I C 1.726 177.819 176.117 -0.039 0.000 1.085 235 I CA 1.991 63.323 61.300 0.054 0.000 1.347 235 I CB -0.502 37.553 38.000 0.091 0.000 1.044 235 I HN 0.231 nan 8.210 nan 0.000 0.408 236 T N 0.450 114.949 114.554 -0.092 0.000 2.708 236 T HA -0.217 4.141 4.350 0.013 0.000 0.266 236 T C 1.720 176.318 174.700 -0.170 0.000 1.037 236 T CA 1.957 63.862 62.100 -0.324 0.000 1.146 236 T CB -0.709 68.004 68.868 -0.259 0.000 0.865 236 T HN 0.435 nan 8.240 nan 0.000 0.435 237 F N 2.331 122.194 119.950 -0.144 0.000 2.095 237 F HA -0.161 4.372 4.527 0.011 0.000 0.298 237 F C 1.954 177.700 175.800 -0.090 0.000 1.104 237 F CA 1.500 59.442 58.000 -0.096 0.000 1.232 237 F CB -0.221 38.763 39.000 -0.027 0.000 0.987 237 F HN 0.033 nan 8.300 nan 0.000 0.475 238 D N 0.569 121.076 120.400 0.179 0.000 2.144 238 D HA -0.164 4.484 4.640 0.013 0.000 0.200 238 D C 2.413 178.685 176.300 -0.046 0.000 0.978 238 D CA 1.531 55.587 54.000 0.093 0.000 0.833 238 D CB -0.426 40.440 40.800 0.110 0.000 0.961 238 D HN 0.361 nan 8.370 nan 0.000 0.470 239 I N 0.543 121.053 120.570 -0.100 0.000 2.208 239 I HA -0.206 3.972 4.170 0.013 0.000 0.245 239 I C 1.327 177.349 176.117 -0.159 0.000 1.097 239 I CA 0.550 61.770 61.300 -0.133 0.000 1.363 239 I CB -0.123 37.760 38.000 -0.196 0.000 1.051 239 I HN -0.052 nan 8.210 nan 0.000 0.413 243 E N 0.643 120.864 120.200 0.034 0.000 2.347 243 E HA 0.035 4.393 4.350 0.013 0.000 0.196 243 E C 1.084 177.723 176.600 0.065 0.000 1.008 243 E CA 1.392 57.844 56.400 0.087 0.000 0.852 243 E CB 0.508 30.330 29.700 0.203 0.000 0.783 243 E HN 0.562 nan 8.360 nan 0.000 0.505 244 G N 0.547 109.376 108.800 0.048 0.000 2.168 244 G HA2 -0.226 3.741 3.960 0.013 0.000 0.197 244 G HA3 -0.226 3.741 3.960 0.013 0.000 0.197 244 G C 0.066 174.890 174.900 -0.125 0.000 0.997 244 G CA -0.295 44.772 45.100 -0.055 0.000 0.658 244 G HN 0.158 nan 8.290 nan 0.000 0.513 245 F N 1.352 121.200 119.950 -0.170 0.000 2.459 245 F HA 0.552 5.086 4.527 0.012 0.000 0.346 245 F C 1.107 176.782 175.800 -0.209 0.000 1.128 245 F CA 0.367 58.245 58.000 -0.204 0.000 1.268 245 F CB 0.650 39.533 39.000 -0.194 0.000 1.161 245 F HN 0.098 nan 8.300 nan 0.000 0.583 246 E N -0.395 119.772 120.200 -0.055 0.000 2.369 246 E HA 0.272 4.630 4.350 0.013 0.000 0.270 246 E C -0.934 175.808 176.600 0.237 0.000 0.909 246 E CA -1.088 55.322 56.400 0.018 0.000 0.775 246 E CB 1.942 31.624 29.700 -0.030 0.000 1.270 246 E HN 0.575 nan 8.360 nan 0.000 0.445 247 T N -0.520 114.183 114.554 0.247 0.000 2.916 247 T HA 0.164 4.522 4.350 0.013 0.000 0.303 247 T C -0.051 174.842 174.700 0.322 0.000 1.025 247 T CA -0.658 61.622 62.100 0.300 0.000 1.142 247 T CB 0.505 69.531 68.868 0.262 0.000 0.947 247 T HN 0.461 nan 8.240 nan 0.000 0.544 248 D N 1.522 122.059 120.400 0.229 0.000 2.560 248 D HA 0.200 4.848 4.640 0.013 0.000 0.277 248 D C 0.489 176.822 176.300 0.055 0.000 1.194 248 D CA -0.998 53.007 54.000 0.009 0.000 1.092 248 D CB 0.275 40.903 40.800 -0.286 0.000 1.169 248 D HN 0.559 nan 8.370 nan 0.000 0.607 249 N N -0.862 117.795 118.700 -0.071 0.000 2.558 249 N HA 0.072 4.819 4.740 0.013 0.000 0.281 249 N C -1.157 174.093 175.510 -0.433 0.000 1.219 249 N CA -0.393 52.537 53.050 -0.199 0.000 0.942 249 N CB -0.485 37.868 38.487 -0.222 0.000 1.241 249 N HN 0.337 nan 8.380 nan 0.000 0.511 250 Y N 0.696 121.048 120.300 0.087 0.000 2.425 250 Y HA 0.564 5.125 4.550 0.019 0.000 0.344 250 Y C 0.394 176.367 175.900 0.122 0.000 0.969 250 Y CA -1.228 56.941 58.100 0.116 0.000 1.052 250 Y CB 1.885 40.414 38.460 0.115 0.000 1.215 250 Y HN 0.079 nan 8.280 nan 0.000 0.451 251 I N -1.369 119.367 120.570 0.276 0.000 2.934 251 I HA 0.535 4.712 4.170 0.013 0.000 0.306 251 I C -0.767 175.454 176.117 0.174 0.000 1.110 251 I CA -1.114 60.288 61.300 0.171 0.000 1.019 251 I CB 2.270 40.292 38.000 0.037 0.000 1.227 251 I HN 0.488 nan 8.210 nan 0.000 0.434 252 D N 3.689 124.158 120.400 0.115 0.000 2.455 252 D HA 0.088 4.736 4.640 0.013 0.000 0.241 252 D C 1.306 177.743 176.300 0.229 0.000 1.138 252 D CA -0.007 54.083 54.000 0.150 0.000 0.877 252 D CB 1.329 42.238 40.800 0.181 0.000 1.187 252 D HN 0.709 nan 8.370 nan 0.000 0.451 253 I N 0.544 121.215 120.570 0.169 0.000 2.830 253 I HA -0.103 4.075 4.170 0.013 0.000 0.263 253 I C 1.201 177.575 176.117 0.427 0.000 1.230 253 I CA 0.575 61.911 61.300 0.060 0.000 1.480 253 I CB -0.223 37.495 38.000 -0.470 0.000 1.095 253 I HN 0.189 nan 8.210 nan 0.000 0.455 254 F N 2.535 122.751 119.950 0.444 0.000 2.243 254 F HA -0.013 4.522 4.527 0.013 0.000 0.287 254 F C 1.992 178.270 175.800 0.796 0.000 1.067 254 F CA 1.189 59.578 58.000 0.647 0.000 1.304 254 F CB -0.149 39.055 39.000 0.341 0.000 1.087 254 F HN 0.230 nan 8.300 nan 0.000 0.513 255 D N -1.815 119.006 120.400 0.701 0.000 2.469 255 D HA 0.199 4.847 4.640 0.013 0.000 0.213 255 D C 1.488 177.819 176.300 0.051 0.000 1.135 255 D CA 0.575 54.847 54.000 0.454 0.000 0.834 255 D CB 0.147 41.110 40.800 0.272 0.000 1.009 255 D HN 0.266 nan 8.370 nan 0.000 0.507 256 G N 0.000 108.594 108.800 -0.345 0.000 2.168 256 G HA2 -0.176 3.791 3.960 0.013 0.000 0.257 256 G HA3 -0.176 3.791 3.960 0.013 0.000 0.257 256 G C 0.720 175.475 174.900 -0.242 0.000 0.997 256 G CA 0.087 44.695 45.100 -0.821 0.000 0.708 256 G HN 0.779 nan 8.290 nan 0.000 0.520 257 G N 0.331 109.116 108.800 -0.025 0.000 2.554 257 G HA2 0.516 4.483 3.960 0.013 0.000 0.238 257 G HA3 0.516 4.483 3.960 0.013 0.000 0.238 257 G C -1.385 173.572 174.900 0.095 0.000 1.259 257 G CA -0.098 45.043 45.100 0.069 0.000 0.843 257 G HN 0.353 nan 8.290 nan 0.000 0.582 258 P HA 0.247 nan 4.420 nan 0.000 0.276 258 P C -0.417 177.018 177.300 0.226 0.000 1.244 258 P CA -0.197 63.016 63.100 0.188 0.000 0.801 258 P CB 1.331 33.180 31.700 0.248 0.000 1.006 259 T N 2.352 117.053 114.554 0.246 0.000 2.797 259 T HA 0.512 4.870 4.350 0.013 0.000 0.279 259 T C 0.139 175.008 174.700 0.281 0.000 0.991 259 T CA -0.428 61.830 62.100 0.264 0.000 0.979 259 T CB 0.396 69.443 68.868 0.299 0.000 0.943 259 T HN 0.184 nan 8.240 nan 0.000 0.444 260 L N 4.242 125.624 121.223 0.264 0.000 2.334 260 L HA 0.693 5.041 4.340 0.013 0.000 0.270 260 L C 0.071 177.244 176.870 0.505 0.000 1.018 260 L CA -1.178 53.862 54.840 0.332 0.000 0.811 260 L CB 1.146 43.288 42.059 0.140 0.000 1.271 260 L HN 0.751 nan 8.230 nan 0.000 0.443 261 H N 0.653 119.918 119.070 0.325 0.000 2.996 261 H HA 0.874 5.438 4.556 0.013 0.000 0.368 261 H C -1.862 173.400 175.328 -0.110 0.000 1.185 261 H CA -1.148 55.014 56.048 0.191 0.000 1.160 261 H CB 1.854 31.688 29.762 0.119 0.000 1.820 261 H HN 0.749 nan 8.280 nan 0.000 0.547 262 A N 2.771 125.286 122.820 -0.507 0.000 2.604 262 A HA 0.554 4.882 4.320 0.013 0.000 0.295 262 A C -0.805 176.536 177.584 -0.405 0.000 1.067 262 A CA -1.053 50.558 52.037 -0.709 0.000 0.683 262 A CB 1.702 19.947 19.000 -1.260 0.000 1.281 262 A HN 0.585 nan 8.150 nan 0.000 0.407 263 R N 1.140 121.472 120.500 -0.281 0.000 2.539 263 R HA 0.286 4.634 4.340 0.013 0.000 0.275 263 R C 1.514 177.702 176.300 -0.188 0.000 1.077 263 R CA 0.502 56.502 56.100 -0.166 0.000 1.097 263 R CB 0.558 30.795 30.300 -0.105 0.000 1.018 263 R HN 1.001 nan 8.270 nan 0.000 0.483 264 T N -1.845 112.635 114.554 -0.122 0.000 2.803 264 T HA -0.203 4.155 4.350 0.013 0.000 0.269 264 T C 1.792 176.435 174.700 -0.095 0.000 1.052 264 T CA 1.724 63.760 62.100 -0.107 0.000 1.136 264 T CB -0.194 68.637 68.868 -0.061 0.000 0.864 264 T HN 0.605 nan 8.240 nan 0.000 0.467 265 S N 1.144 116.797 115.700 -0.079 0.000 2.469 265 S HA 0.147 4.625 4.470 0.013 0.000 0.238 265 S C 1.936 176.488 174.600 -0.079 0.000 0.998 265 S CA 0.609 58.770 58.200 -0.064 0.000 0.957 265 S CB -0.716 62.455 63.200 -0.048 0.000 0.764 265 S HN 0.739 nan 8.310 nan 0.000 0.514 266 G N 0.228 108.957 108.800 -0.118 0.000 3.519 266 G HA2 0.481 4.449 3.960 0.013 0.000 0.269 266 G HA3 0.481 4.449 3.960 0.013 0.000 0.269 266 G C -0.002 174.797 174.900 -0.168 0.000 1.028 266 G CA -0.496 44.524 45.100 -0.133 0.000 0.809 266 G HN 0.485 nan 8.290 nan 0.000 0.521 267 I N 1.006 121.477 120.570 -0.164 0.000 2.315 267 I HA 0.243 4.421 4.170 0.013 0.000 0.291 267 I C 1.688 177.769 176.117 -0.059 0.000 1.006 267 I CA -0.717 60.497 61.300 -0.144 0.000 1.265 267 I CB 1.790 39.699 38.000 -0.151 0.000 1.387 267 I HN 0.082 nan 8.210 nan 0.000 0.475 268 R N 3.395 123.877 120.500 -0.030 0.000 2.096 268 R HA -0.172 4.175 4.340 0.013 0.000 0.240 268 R C 1.644 177.942 176.300 -0.004 0.000 1.139 268 R CA 2.227 58.318 56.100 -0.015 0.000 0.952 268 R CB 0.027 30.323 30.300 -0.007 0.000 0.854 268 R HN 0.642 nan 8.270 nan 0.000 0.436 269 S N -0.071 115.632 115.700 0.006 0.000 2.561 269 S HA 0.063 4.541 4.470 0.013 0.000 0.225 269 S C 1.628 176.228 174.600 0.000 0.000 0.977 269 S CA 0.532 58.736 58.200 0.008 0.000 0.926 269 S CB 0.045 63.252 63.200 0.011 0.000 0.769 269 S HN 0.313 nan 8.310 nan 0.000 0.533 270 I N 0.947 121.509 120.570 -0.014 0.000 2.522 270 I HA 0.047 4.224 4.170 0.013 0.000 0.240 270 I C 2.664 178.768 176.117 -0.022 0.000 1.078 270 I CA 0.758 62.041 61.300 -0.028 0.000 1.422 270 I CB -0.616 37.354 38.000 -0.050 0.000 1.188 270 I HN 0.224 nan 8.210 nan 0.000 0.442 271 A N 0.166 122.970 122.820 -0.027 0.000 1.972 271 A HA -0.199 4.129 4.320 0.013 0.000 0.219 271 A C 2.104 179.687 177.584 -0.002 0.000 1.169 271 A CA 1.520 53.544 52.037 -0.021 0.000 0.635 271 A CB -0.470 18.510 19.000 -0.032 0.000 0.810 271 A HN 0.530 nan 8.150 nan 0.000 0.446 272 Q N 0.206 120.010 119.800 0.008 0.000 2.319 272 Q HA 0.084 4.431 4.340 0.013 0.000 0.202 272 Q C 0.451 176.483 176.000 0.054 0.000 0.896 272 Q CA 0.296 56.117 55.803 0.031 0.000 0.942 272 Q CB 0.221 28.978 28.738 0.031 0.000 1.083 272 Q HN 0.732 nan 8.270 nan 0.000 0.510 273 S N 0.774 116.496 115.700 0.037 0.000 2.585 273 S HA 0.406 4.884 4.470 0.013 0.000 0.273 273 S C -0.074 174.554 174.600 0.047 0.000 1.339 273 S CA -0.546 57.679 58.200 0.042 0.000 1.028 273 S CB 1.203 64.413 63.200 0.018 0.000 0.906 273 S HN 0.142 nan 8.310 nan 0.000 0.528 274 R N 0.669 121.199 120.500 0.051 0.000 2.744 274 R HA 0.601 4.949 4.340 0.013 0.000 0.279 274 R C -1.588 174.717 176.300 0.009 0.000 0.977 274 R CA -0.917 55.220 56.100 0.061 0.000 0.906 274 R CB 2.177 32.575 30.300 0.164 0.000 1.197 274 R HN 0.534 nan 8.270 nan 0.000 0.463 275 V N 3.130 123.052 119.914 0.013 0.000 2.383 275 V HA 0.441 4.569 4.120 0.013 0.000 0.275 275 V C -0.326 175.774 176.094 0.010 0.000 1.036 275 V CA -0.551 61.742 62.300 -0.012 0.000 0.889 275 V CB 1.464 33.278 31.823 -0.014 0.000 0.985 275 V HN 0.439 nan 8.190 nan 0.000 0.459 276 V N 6.845 126.744 119.914 -0.025 0.000 2.760 276 V HA 0.494 4.622 4.120 0.013 0.000 0.309 276 V C -2.386 173.696 176.094 -0.020 0.000 1.077 276 V CA -1.784 60.521 62.300 0.008 0.000 0.910 276 V CB 2.631 34.434 31.823 -0.032 0.000 1.008 276 V HN 0.686 nan 8.190 nan 0.000 0.424 277 P HA 0.278 nan 4.420 nan 0.000 0.274 277 P C -0.554 176.738 177.300 -0.013 0.000 1.237 277 P CA 0.000 63.102 63.100 0.002 0.000 0.793 277 P CB 1.430 33.143 31.700 0.022 0.000 0.977 278 V N -1.203 118.696 119.914 -0.025 0.000 2.850 278 V HA 0.749 4.877 4.120 0.013 0.000 0.315 278 V C -0.257 175.829 176.094 -0.013 0.000 1.064 278 V CA -1.013 61.265 62.300 -0.037 0.000 0.979 278 V CB 1.340 33.131 31.823 -0.053 0.000 1.039 278 V HN 0.684 nan 8.190 nan 0.000 0.452 279 K N 2.990 123.384 120.400 -0.011 0.000 2.507 279 K HA 0.744 5.072 4.320 0.013 0.000 0.252 279 K C -1.622 174.972 176.600 -0.009 0.000 0.943 279 K CA -0.644 55.642 56.287 -0.002 0.000 0.808 279 K CB 1.892 34.398 32.500 0.011 0.000 1.142 279 K HN 0.723 nan 8.250 nan 0.000 0.426 280 I N 2.852 123.417 120.570 -0.009 0.000 2.412 280 I HA 0.542 4.720 4.170 0.013 0.000 0.296 280 I C 0.831 176.944 176.117 -0.006 0.000 0.987 280 I CA -0.172 61.121 61.300 -0.012 0.000 1.180 280 I CB 1.961 39.952 38.000 -0.015 0.000 1.340 280 I HN 1.101 nan 8.210 nan 0.000 0.455 281 G N 3.955 112.751 108.800 -0.006 0.000 2.672 281 G HA2 -0.088 3.879 3.960 0.013 0.000 0.197 281 G HA3 -0.088 3.879 3.960 0.013 0.000 0.197 281 G C -0.230 174.670 174.900 0.000 0.000 0.995 281 G CA -0.036 45.062 45.100 -0.002 0.000 0.754 281 G HN 0.634 nan 8.290 nan 0.000 0.505 286 S N -0.220 115.505 115.700 0.043 0.000 2.617 286 S HA 0.837 5.315 4.470 0.013 0.000 0.283 286 S C 0.090 174.729 174.600 0.066 0.000 1.189 286 S CA 0.615 58.845 58.200 0.051 0.000 1.036 286 S CB 1.317 64.540 63.200 0.039 0.000 1.014 286 S HN 0.763 nan 8.310 nan 0.000 0.522 287 G N 3.451 112.303 108.800 0.087 0.000 3.450 287 G HA2 0.419 4.387 3.960 0.013 0.000 0.147 287 G HA3 0.419 4.387 3.960 0.013 0.000 0.147 287 G C -0.792 174.173 174.900 0.108 0.000 1.269 287 G CA -0.369 44.797 45.100 0.110 0.000 1.388 287 G HN 0.970 nan 8.290 nan 0.000 0.731 288 R N 0.071 120.672 120.500 0.169 0.000 2.774 288 R HA 0.661 5.009 4.340 0.013 0.000 0.272 288 R C -3.342 173.018 176.300 0.100 0.000 1.000 288 R CA -1.715 54.436 56.100 0.084 0.000 0.906 288 R CB 2.015 32.320 30.300 0.009 0.000 1.227 288 R HN 0.198 nan 8.270 nan 0.000 0.468 289 P HA 0.145 nan 4.420 nan 0.000 0.276 289 P C -1.494 175.705 177.300 -0.168 0.000 1.235 289 P CA -0.081 62.999 63.100 -0.034 0.000 0.772 289 P CB 0.210 31.851 31.700 -0.098 0.000 0.871 290 Y N 1.186 121.462 120.300 -0.040 0.000 2.446 290 Y HA 0.408 4.966 4.550 0.013 0.000 0.345 290 Y C 0.335 176.194 175.900 -0.068 0.000 0.984 290 Y CA -0.894 57.176 58.100 -0.050 0.000 1.058 290 Y CB 1.458 39.873 38.460 -0.075 0.000 1.220 290 Y HN 0.101 nan 8.280 nan 0.000 0.455 291 L N 3.963 125.225 121.223 0.066 0.000 2.290 291 L HA 0.590 4.938 4.340 0.013 0.000 0.284 291 L C -0.881 176.005 176.870 0.027 0.000 1.078 291 L CA -0.776 54.082 54.840 0.030 0.000 0.815 291 L CB 0.527 42.593 42.059 0.013 0.000 1.162 291 L HN 0.294 nan 8.230 nan 0.000 0.435 292 V N 1.565 121.471 119.914 -0.013 0.000 2.577 292 V HA 0.528 4.656 4.120 0.013 0.000 0.303 292 V C 0.080 176.118 176.094 -0.092 0.000 1.042 292 V CA -0.566 61.694 62.300 -0.066 0.000 0.872 292 V CB 2.027 33.790 31.823 -0.100 0.000 0.998 292 V HN 0.888 nan 8.190 nan 0.000 0.423 293 T N -0.073 114.424 114.554 -0.096 0.000 2.924 293 T HA 0.389 4.746 4.350 0.013 0.000 0.291 293 T C 0.627 175.247 174.700 -0.133 0.000 1.045 293 T CA -0.561 61.440 62.100 -0.166 0.000 1.015 293 T CB 1.788 70.627 68.868 -0.048 0.000 1.103 293 T HN 0.619 nan 8.240 nan 0.000 0.496 294 N N 0.272 118.867 118.700 -0.174 0.000 2.398 294 N HA 0.183 4.931 4.740 0.013 0.000 0.188 294 N C 1.575 177.098 175.510 0.022 0.000 1.122 294 N CA 0.639 53.644 53.050 -0.075 0.000 0.866 294 N CB -0.576 37.865 38.487 -0.076 0.000 0.970 294 N HN 1.410 nan 8.380 nan 0.000 0.462 295 G N -0.589 108.270 108.800 0.099 0.000 2.155 295 G HA2 -0.327 3.641 3.960 0.013 0.000 0.257 295 G HA3 -0.327 3.641 3.960 0.013 0.000 0.257 295 G C -0.233 174.854 174.900 0.313 0.000 0.983 295 G CA 0.520 45.725 45.100 0.176 0.000 0.676 295 G HN 0.537 nan 8.290 nan 0.000 0.528 296 Q N -1.364 118.679 119.800 0.405 0.000 2.185 296 Q HA 0.744 5.091 4.340 0.013 0.000 0.225 296 Q C 1.057 177.454 176.000 0.661 0.000 0.983 296 Q CA -0.845 55.214 55.803 0.427 0.000 0.950 296 Q CB 1.270 30.163 28.738 0.259 0.000 1.176 296 Q HN 0.191 nan 8.270 nan 0.000 0.510 297 L N 0.434 121.950 121.223 0.487 0.000 2.562 297 L HA -0.005 4.342 4.340 0.013 0.000 0.188 297 L C 2.095 179.296 176.870 0.552 0.000 1.342 297 L CA 1.231 56.374 54.840 0.505 0.000 1.104 297 L CB -0.745 41.467 42.059 0.255 0.000 1.257 297 L HN 0.708 nan 8.230 nan 0.000 0.632 298 Q N -0.656 119.364 119.800 0.367 0.000 2.135 298 Q HA -0.195 4.153 4.340 0.013 0.000 0.204 298 Q C 0.182 176.206 176.000 0.040 0.000 0.981 298 Q CA 1.788 57.702 55.803 0.184 0.000 0.856 298 Q CB 0.094 28.919 28.738 0.145 0.000 0.902 298 Q HN 0.523 nan 8.270 nan 0.000 0.425 299 D N -0.051 120.421 120.400 0.121 0.000 2.460 299 D HA 0.030 4.678 4.640 0.013 0.000 0.229 299 D C -0.517 175.861 176.300 0.131 0.000 1.170 299 D CA -0.166 53.880 54.000 0.077 0.000 0.827 299 D CB -0.474 40.364 40.800 0.063 0.000 0.973 299 D HN 0.170 nan 8.370 nan 0.000 0.496 300 F N 2.428 122.417 119.950 0.065 0.000 2.623 300 F HA 0.011 4.546 4.527 0.013 0.000 0.383 300 F C 0.387 176.235 175.800 0.079 0.000 1.077 300 F CA 0.291 58.385 58.000 0.157 0.000 1.268 300 F CB 0.380 39.546 39.000 0.277 0.000 1.053 300 F HN -0.252 nan 8.300 nan 0.000 0.571 301 R N 4.473 124.578 120.500 -0.658 0.000 2.698 301 R HA 0.798 5.146 4.340 0.013 0.000 0.275 301 R C -1.456 174.373 176.300 -0.784 0.000 1.001 301 R CA -1.057 54.713 56.100 -0.551 0.000 0.896 301 R CB 1.581 31.738 30.300 -0.238 0.000 1.218 301 R HN 0.736 nan 8.270 nan 0.000 0.462 302 A N 1.372 123.915 122.820 -0.463 0.000 2.486 302 A HA 0.772 5.100 4.320 0.013 0.000 0.300 302 A C -0.749 176.784 177.584 -0.086 0.000 1.048 302 A CA -0.633 51.240 52.037 -0.273 0.000 0.696 302 A CB 1.662 20.562 19.000 -0.167 0.000 1.278 302 A HN 0.529 nan 8.150 nan 0.000 0.405 303 V N -1.156 118.729 119.914 -0.048 0.000 3.182 303 V HA 0.896 5.024 4.120 0.013 0.000 0.308 303 V C -0.853 175.259 176.094 0.029 0.000 1.240 303 V CA -0.880 61.430 62.300 0.017 0.000 1.063 303 V CB 1.447 33.274 31.823 0.007 0.000 1.076 303 V HN 0.888 nan 8.190 nan 0.000 0.446 304 V N 2.339 122.291 119.914 0.064 0.000 2.427 304 V HA 0.619 4.747 4.120 0.013 0.000 0.286 304 V C -0.242 175.870 176.094 0.030 0.000 1.034 304 V CA -0.324 61.983 62.300 0.011 0.000 0.893 304 V CB 1.035 32.793 31.823 -0.108 0.000 0.982 304 V HN 0.746 nan 8.190 nan 0.000 0.452 305 L N 3.119 124.364 121.223 0.037 0.000 2.381 305 L HA 0.559 4.907 4.340 0.013 0.000 0.268 305 L C -0.829 176.093 176.870 0.088 0.000 0.997 305 L CA -0.696 54.171 54.840 0.045 0.000 0.818 305 L CB 2.398 44.464 42.059 0.011 0.000 1.310 305 L HN 0.573 nan 8.230 nan 0.000 0.416 306 D N 3.273 123.717 120.400 0.073 0.000 2.380 306 D HA 0.517 5.164 4.640 0.013 0.000 0.230 306 D C -1.075 175.292 176.300 0.111 0.000 1.154 306 D CA 0.114 54.174 54.000 0.099 0.000 0.859 306 D CB 0.535 41.371 40.800 0.060 0.000 1.045 306 D HN 0.277 nan 8.370 nan 0.000 0.495 307 L N 2.659 123.995 121.223 0.187 0.000 2.354 307 L HA 0.406 4.754 4.340 0.013 0.000 0.269 307 L C -0.373 176.606 176.870 0.181 0.000 1.005 307 L CA -1.163 53.747 54.840 0.117 0.000 0.819 307 L CB 2.036 44.062 42.059 -0.056 0.000 1.311 307 L HN 0.255 nan 8.230 nan 0.000 0.423 308 D N 1.668 122.147 120.400 0.131 0.000 2.499 308 D HA 0.287 4.935 4.640 0.013 0.000 0.225 308 D C -1.277 175.113 176.300 0.149 0.000 1.124 308 D CA 0.023 54.101 54.000 0.131 0.000 0.938 308 D CB 0.331 41.178 40.800 0.079 0.000 1.014 308 D HN 0.370 nan 8.370 nan 0.000 0.517 309 W N 3.584 124.843 121.300 -0.069 0.000 3.107 309 W HA 0.707 5.374 4.660 0.012 0.000 0.331 309 W C -1.821 174.652 176.519 -0.076 0.000 1.204 309 W CA -0.608 56.650 57.345 -0.145 0.000 1.184 309 W CB 1.464 30.714 29.460 -0.349 0.000 1.421 309 W HN 0.326 nan 8.180 nan 0.000 0.544 310 A N 4.693 126.795 122.820 -1.196 0.000 2.572 310 A HA 0.776 5.104 4.320 0.013 0.000 0.295 310 A C -2.933 173.570 177.584 -1.801 0.000 1.072 310 A CA -1.595 49.731 52.037 -1.185 0.000 0.691 310 A CB 1.290 19.991 19.000 -0.500 0.000 1.291 310 A HN 0.342 nan 8.150 nan 0.000 0.404 311 P HA 0.303 nan 4.420 nan 0.000 0.264 311 P C 1.032 178.092 177.300 -0.400 0.000 1.179 311 P CA 2.293 65.002 63.100 -0.653 0.000 0.763 311 P CB 0.582 32.140 31.700 -0.237 0.000 0.806 312 G N 1.223 109.911 108.800 -0.187 0.000 2.201 312 G HA2 -0.153 3.815 3.960 0.013 0.000 0.212 312 G HA3 -0.153 3.815 3.960 0.013 0.000 0.212 312 G C -0.175 174.681 174.900 -0.073 0.000 0.994 312 G CA 0.129 45.165 45.100 -0.106 0.000 0.644 312 G HN 0.719 nan 8.290 nan 0.000 0.508 313 K N 0.152 120.505 120.400 -0.079 0.000 2.443 313 K HA 0.781 5.108 4.320 0.013 0.000 0.251 313 K C -3.112 173.634 176.600 0.243 0.000 0.972 313 K CA -2.217 54.085 56.287 0.025 0.000 0.833 313 K CB 3.024 35.493 32.500 -0.051 0.000 1.317 313 K HN 0.017 nan 8.250 nan 0.000 0.441 314 P HA 0.006 nan 4.420 nan 0.000 0.272 314 P C -0.313 177.143 177.300 0.262 0.000 1.230 314 P CA -0.519 62.698 63.100 0.196 0.000 0.788 314 P CB 0.568 32.320 31.700 0.086 0.000 0.949 315 V N 1.460 121.403 119.914 0.048 0.000 2.455 315 V HA 0.258 4.386 4.120 0.013 0.000 0.273 315 V C 0.943 177.000 176.094 -0.061 0.000 1.045 315 V CA -0.334 61.867 62.300 -0.165 0.000 0.976 315 V CB 0.112 31.669 31.823 -0.443 0.000 0.993 315 V HN 0.684 nan 8.190 nan 0.000 0.475 316 A N 7.627 130.443 122.820 -0.006 0.000 2.395 316 A HA 0.625 4.953 4.320 0.013 0.000 0.286 316 A C -0.346 177.215 177.584 -0.039 0.000 1.193 316 A CA -0.187 51.847 52.037 -0.005 0.000 0.852 316 A CB -0.203 18.812 19.000 0.026 0.000 1.118 316 A HN 0.808 nan 8.150 nan 0.000 0.524 317 L N 2.988 124.187 121.223 -0.041 0.000 2.329 317 L HA 0.419 4.766 4.340 0.013 0.000 0.279 317 L C 0.903 177.759 176.870 -0.024 0.000 1.014 317 L CA -0.659 54.154 54.840 -0.044 0.000 0.814 317 L CB 2.035 44.061 42.059 -0.056 0.000 1.257 317 L HN 0.847 nan 8.230 nan 0.000 0.424 318 S N 0.803 116.493 115.700 -0.018 0.000 2.589 318 S HA 0.089 4.567 4.470 0.013 0.000 0.265 318 S C 1.305 175.898 174.600 -0.012 0.000 1.342 318 S CA -0.330 57.865 58.200 -0.009 0.000 1.005 318 S CB 1.404 64.603 63.200 -0.002 0.000 0.909 318 S HN 0.545 nan 8.310 nan 0.000 0.555 319 V N -0.858 119.051 119.914 -0.008 0.000 2.407 319 V HA -0.153 3.975 4.120 0.013 0.000 0.248 319 V C 2.229 178.316 176.094 -0.011 0.000 1.055 319 V CA 2.149 64.443 62.300 -0.010 0.000 1.049 319 V CB -1.356 30.463 31.823 -0.007 0.000 0.662 319 V HN 1.013 nan 8.190 nan 0.000 0.455 320 E N 0.856 121.051 120.200 -0.008 0.000 2.047 320 E HA -0.159 4.199 4.350 0.013 0.000 0.191 320 E C 2.257 178.850 176.600 -0.012 0.000 0.987 320 E CA 1.433 57.829 56.400 -0.007 0.000 0.799 320 E CB -0.343 29.358 29.700 0.001 0.000 0.752 320 E HN 0.716 nan 8.360 nan 0.000 0.449 321 A N 1.170 123.982 122.820 -0.013 0.000 1.902 321 A HA -0.087 4.241 4.320 0.013 0.000 0.217 321 A C 2.365 179.929 177.584 -0.034 0.000 1.181 321 A CA 1.761 53.785 52.037 -0.022 0.000 0.623 321 A CB -0.685 18.301 19.000 -0.024 0.000 0.818 321 A HN 0.400 nan 8.150 nan 0.000 0.443 322 A N -0.229 122.572 122.820 -0.032 0.000 1.930 322 A HA -0.115 4.213 4.320 0.013 0.000 0.217 322 A C 1.955 179.519 177.584 -0.033 0.000 1.175 322 A CA 2.092 54.107 52.037 -0.036 0.000 0.627 322 A CB -0.443 18.540 19.000 -0.030 0.000 0.815 322 A HN 0.570 nan 8.150 nan 0.000 0.443 323 E N 0.593 120.777 120.200 -0.027 0.000 2.051 323 E HA -0.088 4.270 4.350 0.013 0.000 0.192 323 E C 1.978 178.559 176.600 -0.033 0.000 0.991 323 E CA 1.801 58.185 56.400 -0.026 0.000 0.799 323 E CB -0.547 29.140 29.700 -0.021 0.000 0.748 323 E HN 0.438 nan 8.360 nan 0.000 0.449 324 A N 0.379 123.179 122.820 -0.034 0.000 1.940 324 A HA -0.115 4.213 4.320 0.013 0.000 0.219 324 A C 2.284 179.833 177.584 -0.058 0.000 1.176 324 A CA 1.507 53.519 52.037 -0.041 0.000 0.631 324 A CB -0.665 18.316 19.000 -0.032 0.000 0.814 324 A HN 0.368 nan 8.150 nan 0.000 0.446 325 L N -1.176 120.009 121.223 -0.064 0.000 2.492 325 L HA 0.146 4.494 4.340 0.013 0.000 0.223 325 L C 1.619 178.446 176.870 -0.072 0.000 1.132 325 L CA 0.484 55.272 54.840 -0.087 0.000 0.850 325 L CB -0.252 41.754 42.059 -0.089 0.000 0.966 325 L HN 0.587 nan 8.230 nan 0.000 0.454 326 G N 1.129 109.899 108.800 -0.050 0.000 2.249 326 G HA2 -0.240 3.727 3.960 0.013 0.000 0.273 326 G HA3 -0.240 3.727 3.960 0.013 0.000 0.273 326 G C 0.130 175.015 174.900 -0.025 0.000 1.036 326 G CA 0.425 45.505 45.100 -0.033 0.000 0.824 326 G HN 0.304 nan 8.290 nan 0.000 0.504 327 V N -2.617 117.278 119.914 -0.031 0.000 2.919 327 V HA 1.081 5.208 4.120 0.013 0.000 0.316 327 V C 0.625 176.707 176.094 -0.021 0.000 1.077 327 V CA 0.105 62.390 62.300 -0.025 0.000 0.977 327 V CB 2.091 33.893 31.823 -0.036 0.000 1.039 327 V HN 1.330 nan 8.190 nan 0.000 0.441 328 G N 0.809 109.600 108.800 -0.015 0.000 3.086 328 G HA2 0.511 4.478 3.960 0.013 0.000 0.282 328 G HA3 0.511 4.478 3.960 0.013 0.000 0.282 328 G C -0.855 174.039 174.900 -0.010 0.000 1.343 328 G CA -0.778 44.315 45.100 -0.012 0.000 0.895 328 G HN 1.045 nan 8.290 nan 0.000 0.557 329 E N -0.472 119.724 120.200 -0.007 0.000 2.502 329 E HA 0.321 4.678 4.350 0.013 0.000 0.261 329 E C 1.341 177.940 176.600 -0.003 0.000 0.974 329 E CA 1.233 57.630 56.400 -0.005 0.000 0.936 329 E CB 0.078 29.777 29.700 -0.002 0.000 0.926 329 E HN 1.446 nan 8.360 nan 0.000 0.459 330 G N 2.321 111.120 108.800 -0.002 0.000 2.184 330 G HA2 -0.325 3.643 3.960 0.013 0.000 0.264 330 G HA3 -0.325 3.643 3.960 0.013 0.000 0.264 330 G C 0.277 175.176 174.900 -0.001 0.000 0.975 330 G CA 0.252 45.352 45.100 0.000 0.000 0.642 330 G HN 0.842 nan 8.290 nan 0.000 0.536 331 A N -0.424 122.392 122.820 -0.007 0.000 2.313 331 A HA 0.826 5.154 4.320 0.013 0.000 0.261 331 A C 0.654 178.227 177.584 -0.017 0.000 1.090 331 A CA 0.864 52.896 52.037 -0.009 0.000 0.807 331 A CB 0.817 19.809 19.000 -0.014 0.000 1.055 331 A HN 0.998 nan 8.150 nan 0.000 0.492 332 S N -1.391 114.298 115.700 -0.019 0.000 2.607 332 S HA 0.675 5.153 4.470 0.013 0.000 0.303 332 S C -0.309 174.263 174.600 -0.047 0.000 1.086 332 S CA -0.263 57.918 58.200 -0.032 0.000 0.995 332 S CB 1.622 64.810 63.200 -0.020 0.000 1.084 332 S HN 1.365 nan 8.310 nan 0.000 0.507 333 V N 0.166 120.033 119.914 -0.078 0.000 2.960 333 V HA 0.735 4.863 4.120 0.013 0.000 0.315 333 V C -0.520 175.515 176.094 -0.098 0.000 1.087 333 V CA -1.221 61.022 62.300 -0.096 0.000 0.982 333 V CB 1.704 33.441 31.823 -0.144 0.000 1.039 333 V HN 0.864 nan 8.190 nan 0.000 0.437 334 R N 2.320 122.774 120.500 -0.077 0.000 2.393 334 R HA 0.853 5.201 4.340 0.013 0.000 0.310 334 R C -1.081 175.170 176.300 -0.082 0.000 0.968 334 R CA -0.620 55.442 56.100 -0.064 0.000 0.867 334 R CB 1.479 31.769 30.300 -0.017 0.000 1.124 334 R HN 1.019 nan 8.270 nan 0.000 0.450 335 L N 1.282 122.444 121.223 -0.103 0.000 2.409 335 L HA 0.865 5.213 4.340 0.013 0.000 0.255 335 L C -1.671 175.216 176.870 0.028 0.000 1.027 335 L CA -1.059 53.732 54.840 -0.082 0.000 0.834 335 L CB 2.276 44.184 42.059 -0.252 0.000 1.426 335 L HN 0.439 nan 8.230 nan 0.000 0.411 336 V N 0.996 120.982 119.914 0.120 0.000 2.969 336 V HA 0.787 4.914 4.120 0.013 0.000 0.304 336 V C 0.001 176.154 176.094 0.097 0.000 1.192 336 V CA 0.068 62.456 62.300 0.146 0.000 0.962 336 V CB 2.148 34.007 31.823 0.060 0.000 1.045 336 V HN 1.282 nan 8.190 nan 0.000 0.428 337 A N 4.605 127.388 122.820 -0.062 0.000 2.531 337 A HA 0.401 4.729 4.320 0.013 0.000 0.236 337 A C 1.229 178.648 177.584 -0.274 0.000 1.062 337 A CA 0.682 52.389 52.037 -0.551 0.000 0.760 337 A CB 0.721 19.413 19.000 -0.513 0.000 0.995 337 A HN 1.310 nan 8.150 nan 0.000 0.501 338 V N 3.272 123.010 119.914 -0.293 0.000 2.332 338 V HA -0.031 4.097 4.120 0.013 0.000 0.248 338 V C 2.109 178.121 176.094 -0.136 0.000 1.055 338 V CA 2.198 64.398 62.300 -0.167 0.000 1.038 338 V CB -2.142 29.586 31.823 -0.158 0.000 0.651 338 V HN 1.937 nan 8.190 nan 0.000 0.450 339 G N 0.452 109.154 108.800 -0.163 0.000 2.564 339 G HA2 -0.230 3.738 3.960 0.013 0.000 0.273 339 G HA3 -0.230 3.738 3.960 0.013 0.000 0.273 339 G C 0.058 174.912 174.900 -0.076 0.000 1.242 339 G CA 0.631 45.665 45.100 -0.110 0.000 0.951 339 G HN 1.526 nan 8.290 nan 0.000 0.564 340 S N 0.000 115.668 115.700 -0.053 0.000 2.498 340 S HA 0.000 4.478 4.470 0.013 0.000 0.327 340 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 340 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 340 S HN 0.000 nan 8.310 nan 0.000 0.517