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 2ewg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPMQMFMQVY DEIQMFLLEE LELKFDMDPN RVRYLRKMMD TTCLGGKYNR DATA SEQUENCE GLTVIDVAES LLSLSPNNNG EEDDGARRKR VLHDACVCGW MIEFLQAHYL DATA SEQUENCE VEDDIMDNSV TRRGKPCWYR HPDVTVQCAI NDGLLLKSWT HMMAMHFFAD DATA SEQUENCE RPFLQDLLCR FNRVDYTTAV GQLYDVTSMF DSNKLDPDVS QPTTTDFAEF DATA SEQUENCE TLSNYKRIVK YKTAYYTYLL PLVMGLIVSE ALPTVDMGVT EELAMLMGEY DATA SEQUENCE FQVQDDVMDC FTPPERLGKV GTDIQDAKCS WLAVTFLAKA SSAQVAEFKA DATA SEQUENCE NYGSGDSEKV ATVRRLYEEA DLQGDYVAYE AAVAEQVKEL IEKLRLCSPG DATA SEQUENCE FAASVETLWG KTYKRQK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 P HA -0.108 nan 4.420 nan 0.000 0.214 2 P C 1.797 179.139 177.300 0.070 0.000 1.163 2 P CA 1.602 64.713 63.100 0.019 0.000 0.889 2 P CB -0.246 31.428 31.700 -0.042 0.000 0.790 3 M N -0.742 118.903 119.600 0.075 0.000 2.144 3 M HA -0.232 4.236 4.480 -0.019 0.000 0.260 3 M C 2.231 178.640 176.300 0.182 0.000 1.067 3 M CA 1.742 57.138 55.300 0.159 0.000 1.095 3 M CB -1.335 31.351 32.600 0.144 0.000 1.365 3 M HN 0.121 nan 8.290 nan 0.000 0.406 4 Q N 0.543 120.419 119.800 0.126 0.000 1.948 4 Q HA -0.238 4.091 4.340 -0.019 0.000 0.205 4 Q C 2.067 178.146 176.000 0.132 0.000 0.992 4 Q CA 2.543 58.412 55.803 0.111 0.000 0.849 4 Q CB -0.302 28.485 28.738 0.081 0.000 0.918 4 Q HN 0.696 nan 8.270 nan 0.000 0.421 5 M N -1.370 118.312 119.600 0.137 0.000 2.229 5 M HA -0.083 4.385 4.480 -0.019 0.000 0.264 5 M C 1.950 178.380 176.300 0.217 0.000 1.063 5 M CA 1.401 56.792 55.300 0.152 0.000 1.114 5 M CB -0.688 31.994 32.600 0.137 0.000 1.387 5 M HN 0.127 nan 8.290 nan 0.000 0.420 6 F N 2.384 122.365 119.950 0.052 0.000 2.065 6 F HA -0.172 4.343 4.527 -0.020 0.000 0.298 6 F C 2.199 178.150 175.800 0.251 0.000 1.112 6 F CA 1.762 59.797 58.000 0.058 0.000 1.212 6 F CB -0.318 38.622 39.000 -0.100 0.000 0.975 6 F HN 0.105 nan 8.300 nan 0.000 0.476 7 M N 0.257 119.961 119.600 0.173 0.000 2.476 7 M HA -0.126 4.343 4.480 -0.019 0.000 0.262 7 M C 1.857 178.205 176.300 0.080 0.000 1.079 7 M CA 1.131 56.480 55.300 0.081 0.000 1.104 7 M CB -1.363 31.279 32.600 0.071 0.000 1.409 7 M HN 0.466 nan 8.290 nan 0.000 0.467 8 Q N -1.000 118.858 119.800 0.097 0.000 2.408 8 Q HA 0.072 4.401 4.340 -0.019 0.000 0.205 8 Q C 1.553 177.579 176.000 0.043 0.000 0.919 8 Q CA 0.545 56.388 55.803 0.066 0.000 0.932 8 Q CB -0.221 28.560 28.738 0.072 0.000 1.058 8 Q HN 0.272 nan 8.270 nan 0.000 0.517 9 V N 0.420 120.373 119.914 0.065 0.000 2.649 9 V HA -0.194 3.914 4.120 -0.019 0.000 0.248 9 V C 1.935 177.906 176.094 -0.205 0.000 1.054 9 V CA 1.302 63.591 62.300 -0.018 0.000 1.073 9 V CB -0.783 31.040 31.823 -0.000 0.000 0.699 9 V HN 0.381 nan 8.190 nan 0.000 0.463 10 Y N 1.968 121.995 120.300 -0.456 0.000 2.114 10 Y HA -0.311 4.227 4.550 -0.020 0.000 0.282 10 Y C 2.311 177.896 175.900 -0.525 0.000 1.165 10 Y CA 2.272 59.781 58.100 -0.986 0.000 1.148 10 Y CB -0.196 37.565 38.460 -1.164 0.000 0.972 10 Y HN 0.320 nan 8.280 nan 0.000 0.504 11 D N 0.008 120.281 120.400 -0.212 0.000 2.178 11 D HA -0.156 4.472 4.640 -0.019 0.000 0.202 11 D C 1.960 178.153 176.300 -0.178 0.000 0.974 11 D CA 1.325 55.219 54.000 -0.177 0.000 0.841 11 D CB -0.274 40.503 40.800 -0.038 0.000 0.953 11 D HN 0.593 nan 8.370 nan 0.000 0.478 12 E N 0.219 120.344 120.200 -0.126 0.000 2.001 12 E HA -0.143 4.195 4.350 -0.019 0.000 0.195 12 E C 2.186 178.771 176.600 -0.025 0.000 1.002 12 E CA 0.579 56.967 56.400 -0.020 0.000 0.819 12 E CB 0.106 29.835 29.700 0.048 0.000 0.769 12 E HN 0.043 nan 8.360 nan 0.000 0.454 13 I N 1.306 121.793 120.570 -0.139 0.000 2.145 13 I HA -0.346 3.812 4.170 -0.019 0.000 0.244 13 I C 2.649 178.587 176.117 -0.299 0.000 1.075 13 I CA 1.700 62.920 61.300 -0.133 0.000 1.332 13 I CB -1.714 36.033 38.000 -0.422 0.000 1.033 13 I HN 0.344 nan 8.210 nan 0.000 0.410 14 Q N 0.396 119.879 119.800 -0.529 0.000 2.079 14 Q HA -0.181 4.147 4.340 -0.019 0.000 0.200 14 Q C 2.406 178.179 176.000 -0.377 0.000 0.974 14 Q CA 1.357 56.808 55.803 -0.586 0.000 0.840 14 Q CB -0.057 28.239 28.738 -0.736 0.000 0.898 14 Q HN 0.401 nan 8.270 nan 0.000 0.430 15 M N -0.202 119.255 119.600 -0.239 0.000 2.082 15 M HA -0.187 4.281 4.480 -0.019 0.000 0.258 15 M C 2.030 178.254 176.300 -0.126 0.000 1.069 15 M CA 1.798 57.015 55.300 -0.138 0.000 1.102 15 M CB -0.360 32.206 32.600 -0.056 0.000 1.336 15 M HN 0.411 nan 8.290 nan 0.000 0.404 16 F N 0.991 120.784 119.950 -0.262 0.000 2.053 16 F HA -0.153 4.362 4.527 -0.019 0.000 0.292 16 F C 1.887 177.480 175.800 -0.345 0.000 1.125 16 F CA 1.486 59.288 58.000 -0.330 0.000 1.193 16 F CB -0.846 37.871 39.000 -0.471 0.000 0.996 16 F HN -0.014 nan 8.300 nan 0.000 0.470 17 L N 0.219 120.887 121.223 -0.926 0.000 2.043 17 L HA -0.282 4.047 4.340 -0.019 0.000 0.212 17 L C 2.547 179.016 176.870 -0.669 0.000 1.075 17 L CA 1.620 55.856 54.840 -1.007 0.000 0.752 17 L CB -0.890 40.586 42.059 -0.972 0.000 0.891 17 L HN 0.286 nan 8.230 nan 0.000 0.432 18 L N -1.003 119.917 121.223 -0.505 0.000 2.072 18 L HA -0.153 4.175 4.340 -0.019 0.000 0.205 18 L C 2.490 179.219 176.870 -0.235 0.000 1.079 18 L CA 1.108 55.758 54.840 -0.317 0.000 0.752 18 L CB -0.493 41.410 42.059 -0.261 0.000 0.906 18 L HN 0.252 nan 8.230 nan 0.000 0.436 19 E N 0.026 120.084 120.200 -0.238 0.000 2.106 19 E HA -0.258 4.081 4.350 -0.019 0.000 0.192 19 E C 2.005 178.521 176.600 -0.140 0.000 0.984 19 E CA 0.997 57.310 56.400 -0.144 0.000 0.806 19 E CB -0.045 29.598 29.700 -0.095 0.000 0.750 19 E HN 0.457 nan 8.360 nan 0.000 0.458 20 E N 1.056 121.089 120.200 -0.279 0.000 2.204 20 E HA -0.176 4.162 4.350 -0.019 0.000 0.194 20 E C 2.001 178.606 176.600 0.007 0.000 0.989 20 E CA 0.527 56.813 56.400 -0.190 0.000 0.824 20 E CB 0.072 29.472 29.700 -0.500 0.000 0.756 20 E HN 0.261 nan 8.360 nan 0.000 0.477 21 L N 0.287 121.429 121.223 -0.135 0.000 2.179 21 L HA -0.084 4.244 4.340 -0.019 0.000 0.208 21 L C 2.536 179.444 176.870 0.064 0.000 1.096 21 L CA 1.194 55.976 54.840 -0.096 0.000 0.779 21 L CB -0.093 41.867 42.059 -0.165 0.000 0.922 21 L HN 0.200 nan 8.230 nan 0.000 0.443 22 E N 0.008 120.217 120.200 0.016 0.000 2.190 22 E HA -0.084 4.255 4.350 -0.019 0.000 0.191 22 E C 2.128 178.753 176.600 0.042 0.000 0.978 22 E CA 0.409 56.823 56.400 0.025 0.000 0.839 22 E CB 0.254 29.948 29.700 -0.010 0.000 0.787 22 E HN 0.386 nan 8.360 nan 0.000 0.473 23 L N -0.070 121.178 121.223 0.042 0.000 2.354 23 L HA 0.130 4.458 4.340 -0.019 0.000 0.212 23 L C 2.238 179.138 176.870 0.049 0.000 1.091 23 L CA 0.547 55.408 54.840 0.035 0.000 0.828 23 L CB 0.148 42.219 42.059 0.021 0.000 0.973 23 L HN -0.101 nan 8.230 nan 0.000 0.461 24 K N -0.976 119.493 120.400 0.115 0.000 2.399 24 K HA 0.236 4.544 4.320 -0.019 0.000 0.196 24 K C 1.025 177.606 176.600 -0.032 0.000 1.117 24 K CA 0.429 56.744 56.287 0.046 0.000 0.965 24 K CB 0.629 33.176 32.500 0.080 0.000 0.983 24 K HN 0.157 nan 8.250 nan 0.000 0.531 25 F N 1.226 121.165 119.950 -0.019 0.000 2.661 25 F HA 0.168 4.683 4.527 -0.019 0.000 0.306 25 F C -0.005 175.793 175.800 -0.004 0.000 1.094 25 F CA -0.297 57.698 58.000 -0.008 0.000 1.254 25 F CB 0.568 39.568 39.000 -0.001 0.000 1.040 25 F HN -0.031 nan 8.300 nan 0.000 0.562 26 D N 1.605 122.084 120.400 0.133 0.000 2.835 26 D HA -0.200 4.429 4.640 -0.019 0.000 0.230 26 D C 0.009 176.358 176.300 0.081 0.000 1.130 26 D CA 0.470 54.516 54.000 0.076 0.000 0.738 26 D CB -0.814 40.014 40.800 0.048 0.000 1.090 26 D HN 0.305 nan 8.370 nan 0.000 0.433 27 M N 1.190 120.844 119.600 0.090 0.000 2.277 27 M HA 0.232 4.700 4.480 -0.019 0.000 0.350 27 M C 0.066 176.393 176.300 0.044 0.000 1.180 27 M CA -0.317 55.023 55.300 0.067 0.000 1.103 27 M CB 0.871 33.508 32.600 0.063 0.000 1.577 27 M HN 0.068 nan 8.290 nan 0.000 0.459 28 D N 3.795 124.219 120.400 0.039 0.000 2.253 28 D HA 0.357 4.986 4.640 -0.019 0.000 0.249 28 D C -2.345 173.975 176.300 0.034 0.000 1.049 28 D CA -1.594 52.425 54.000 0.031 0.000 0.929 28 D CB 0.677 41.492 40.800 0.026 0.000 1.176 28 D HN 0.301 nan 8.370 nan 0.000 0.437 29 P HA -0.162 nan 4.420 nan 0.000 0.219 29 P C 0.780 178.107 177.300 0.045 0.000 1.146 29 P CA 0.875 63.992 63.100 0.029 0.000 0.808 29 P CB 0.061 31.774 31.700 0.021 0.000 0.779 30 N N -0.561 118.167 118.700 0.046 0.000 2.120 30 N HA -0.126 4.602 4.740 -0.019 0.000 0.188 30 N C 1.803 177.373 175.510 0.099 0.000 1.024 30 N CA 1.196 54.282 53.050 0.060 0.000 0.852 30 N CB -0.326 38.185 38.487 0.039 0.000 1.003 30 N HN 0.215 nan 8.380 nan 0.000 0.424 31 R N 0.399 120.953 120.500 0.090 0.000 2.075 31 R HA 0.071 4.399 4.340 -0.019 0.000 0.226 31 R C 2.330 178.735 176.300 0.174 0.000 1.114 31 R CA 0.416 56.598 56.100 0.137 0.000 0.972 31 R CB -0.237 30.114 30.300 0.084 0.000 0.869 31 R HN -0.030 nan 8.270 nan 0.000 0.437 32 V N 1.205 121.180 119.914 0.101 0.000 2.282 32 V HA -0.329 3.780 4.120 -0.019 0.000 0.249 32 V C 2.400 178.537 176.094 0.071 0.000 1.057 32 V CA 2.045 64.384 62.300 0.065 0.000 1.032 32 V CB -0.584 31.248 31.823 0.016 0.000 0.645 32 V HN 0.335 nan 8.190 nan 0.000 0.447 33 R N -1.374 119.174 120.500 0.080 0.000 2.139 33 R HA -0.247 4.081 4.340 -0.019 0.000 0.243 33 R C 2.297 178.678 176.300 0.135 0.000 1.145 33 R CA 2.248 58.398 56.100 0.084 0.000 0.976 33 R CB -0.372 29.978 30.300 0.084 0.000 0.866 33 R HN 0.682 nan 8.270 nan 0.000 0.449 34 Y N 0.558 120.901 120.300 0.073 0.000 2.130 34 Y HA -0.118 4.420 4.550 -0.020 0.000 0.287 34 Y C 2.000 177.988 175.900 0.146 0.000 1.124 34 Y CA 1.566 59.739 58.100 0.121 0.000 1.118 34 Y CB -0.241 38.292 38.460 0.122 0.000 0.994 34 Y HN -0.026 nan 8.280 nan 0.000 0.497 35 L N 0.557 121.918 121.223 0.230 0.000 2.079 35 L HA -0.273 4.055 4.340 -0.019 0.000 0.210 35 L C 2.740 179.640 176.870 0.050 0.000 1.081 35 L CA 1.851 56.808 54.840 0.195 0.000 0.752 35 L CB -0.622 41.638 42.059 0.334 0.000 0.896 35 L HN 0.261 nan 8.230 nan 0.000 0.433 36 R N 0.721 121.212 120.500 -0.014 0.000 2.083 36 R HA -0.230 4.098 4.340 -0.019 0.000 0.237 36 R C 2.229 178.474 176.300 -0.091 0.000 1.137 36 R CA 1.799 57.845 56.100 -0.091 0.000 0.951 36 R CB -0.056 30.203 30.300 -0.069 0.000 0.851 36 R HN 0.131 nan 8.270 nan 0.000 0.434 37 K N 0.263 120.616 120.400 -0.078 0.000 2.097 37 K HA -0.062 4.246 4.320 -0.019 0.000 0.205 37 K C 2.056 178.545 176.600 -0.185 0.000 1.050 37 K CA 1.343 57.583 56.287 -0.078 0.000 0.938 37 K CB -0.246 32.237 32.500 -0.029 0.000 0.718 37 K HN 0.157 nan 8.250 nan 0.000 0.442 38 M N 0.263 119.662 119.600 -0.335 0.000 2.108 38 M HA -0.186 4.282 4.480 -0.019 0.000 0.261 38 M C 2.009 177.997 176.300 -0.519 0.000 1.066 38 M CA 1.745 56.574 55.300 -0.785 0.000 1.107 38 M CB -0.310 31.924 32.600 -0.610 0.000 1.356 38 M HN 0.315 nan 8.290 nan 0.000 0.406 39 M N -0.326 119.152 119.600 -0.203 0.000 2.156 39 M HA -0.194 4.274 4.480 -0.019 0.000 0.264 39 M C 1.135 177.376 176.300 -0.098 0.000 1.067 39 M CA 1.777 56.999 55.300 -0.130 0.000 1.131 39 M CB -0.347 32.129 32.600 -0.208 0.000 1.368 39 M HN 0.129 nan 8.290 nan 0.000 0.416 40 D N -0.155 120.219 120.400 -0.043 0.000 2.097 40 D HA -0.112 4.516 4.640 -0.019 0.000 0.197 40 D C 1.870 178.137 176.300 -0.055 0.000 0.984 40 D CA 1.769 55.774 54.000 0.009 0.000 0.826 40 D CB -0.675 40.136 40.800 0.018 0.000 0.973 40 D HN 0.336 nan 8.370 nan 0.000 0.460 41 T N 0.225 114.722 114.554 -0.095 0.000 2.684 41 T HA -0.131 4.207 4.350 -0.019 0.000 0.267 41 T C 2.026 176.694 174.700 -0.053 0.000 1.036 41 T CA 2.200 64.271 62.100 -0.048 0.000 1.148 41 T CB -0.468 68.391 68.868 -0.016 0.000 0.863 41 T HN 0.346 nan 8.240 nan 0.000 0.436 42 T N -1.697 112.750 114.554 -0.178 0.000 3.081 42 T HA 0.067 4.406 4.350 -0.019 0.000 0.255 42 T C 1.861 176.514 174.700 -0.078 0.000 1.113 42 T CA 0.295 62.308 62.100 -0.145 0.000 1.082 42 T CB -0.525 68.153 68.868 -0.317 0.000 0.939 42 T HN 0.419 nan 8.240 nan 0.000 0.506 43 C N 0.345 119.601 119.300 -0.073 0.000 3.364 43 C HA 0.573 5.021 4.460 -0.019 0.000 0.340 43 C C 0.610 175.717 174.990 0.195 0.000 1.336 43 C CA -0.757 58.268 59.018 0.011 0.000 1.778 43 C CB -0.484 27.152 27.740 -0.172 0.000 2.398 43 C HN 0.486 nan 8.230 nan 0.000 0.667 44 L N 0.166 121.443 121.223 0.091 0.000 2.322 44 L HA 0.739 5.068 4.340 -0.019 0.000 0.269 44 L C 1.143 178.086 176.870 0.123 0.000 1.012 44 L CA 0.633 55.573 54.840 0.168 0.000 0.815 44 L CB 1.580 43.606 42.059 -0.055 0.000 1.295 44 L HN 0.385 nan 8.230 nan 0.000 0.438 45 G N 0.696 109.566 108.800 0.117 0.000 2.659 45 G HA2 -0.198 3.751 3.960 -0.019 0.000 0.202 45 G HA3 -0.198 3.751 3.960 -0.019 0.000 0.202 45 G C 0.584 175.390 174.900 -0.156 0.000 1.186 45 G CA -0.185 44.916 45.100 0.003 0.000 0.783 45 G HN 0.997 nan 8.290 nan 0.000 0.521 46 G N 0.085 108.736 108.800 -0.248 0.000 2.413 46 G HA2 0.347 4.296 3.960 -0.019 0.000 0.300 46 G HA3 0.347 4.296 3.960 -0.019 0.000 0.300 46 G C 0.655 175.179 174.900 -0.627 0.000 1.370 46 G CA 0.988 45.890 45.100 -0.329 0.000 1.110 46 G HN 0.596 nan 8.290 nan 0.000 0.596 47 K N -1.368 118.755 120.400 -0.462 0.000 2.413 47 K HA 0.256 4.564 4.320 -0.019 0.000 0.204 47 K C -0.508 175.939 176.600 -0.255 0.000 1.041 47 K CA -0.444 55.618 56.287 -0.375 0.000 1.082 47 K CB 0.111 32.531 32.500 -0.133 0.000 0.871 47 K HN 0.530 nan 8.250 nan 0.000 0.535 48 Y N -1.036 119.290 120.300 0.044 0.000 3.491 48 Y HA -0.401 4.138 4.550 -0.019 0.000 0.215 48 Y C 0.625 176.432 175.900 -0.155 0.000 1.219 48 Y CA 0.293 58.385 58.100 -0.013 0.000 1.485 48 Y CB -2.744 35.763 38.460 0.077 0.000 1.450 48 Y HN 0.315 nan 8.280 nan 0.000 0.603 49 N N 0.247 118.925 118.700 -0.037 0.000 2.166 49 N HA -0.159 4.569 4.740 -0.019 0.000 0.186 49 N C 1.845 177.260 175.510 -0.158 0.000 1.019 49 N CA 1.189 54.179 53.050 -0.100 0.000 0.856 49 N CB -0.089 38.344 38.487 -0.090 0.000 0.993 49 N HN 0.507 nan 8.380 nan 0.000 0.426 50 R N 0.214 120.629 120.500 -0.142 0.000 2.062 50 R HA -0.019 4.309 4.340 -0.019 0.000 0.231 50 R C 2.369 178.595 176.300 -0.125 0.000 1.136 50 R CA 1.320 57.333 56.100 -0.144 0.000 0.948 50 R CB -0.483 29.772 30.300 -0.075 0.000 0.845 50 R HN 0.168 nan 8.270 nan 0.000 0.430 51 G N 0.087 108.810 108.800 -0.129 0.000 2.679 51 G HA2 -0.119 3.830 3.960 -0.019 0.000 0.212 51 G HA3 -0.119 3.830 3.960 -0.019 0.000 0.212 51 G C 1.235 175.720 174.900 -0.691 0.000 1.137 51 G CA 0.307 45.232 45.100 -0.291 0.000 0.787 51 G HN 0.118 nan 8.290 nan 0.000 0.534 52 L N -0.436 120.452 121.223 -0.558 0.000 2.316 52 L HA 0.052 4.381 4.340 -0.019 0.000 0.207 52 L C 3.004 179.704 176.870 -0.284 0.000 1.070 52 L CA 0.751 55.271 54.840 -0.533 0.000 0.820 52 L CB -0.552 41.276 42.059 -0.384 0.000 0.992 52 L HN 0.072 nan 8.230 nan 0.000 0.466 53 T N 0.336 114.768 114.554 -0.203 0.000 2.597 53 T HA -0.235 4.104 4.350 -0.019 0.000 0.267 53 T C 1.990 176.632 174.700 -0.097 0.000 1.053 53 T CA 1.851 63.876 62.100 -0.125 0.000 1.165 53 T CB -0.441 68.361 68.868 -0.110 0.000 0.863 53 T HN 0.026 nan 8.240 nan 0.000 0.427 54 V N 1.740 121.596 119.914 -0.096 0.000 2.313 54 V HA -0.225 3.884 4.120 -0.019 0.000 0.253 54 V C 2.385 178.443 176.094 -0.060 0.000 1.070 54 V CA 1.812 64.080 62.300 -0.053 0.000 1.057 54 V CB -0.782 31.016 31.823 -0.042 0.000 0.653 54 V HN 0.541 nan 8.190 nan 0.000 0.450 55 I N -0.088 120.411 120.570 -0.118 0.000 2.439 55 I HA -0.172 3.986 4.170 -0.019 0.000 0.251 55 I C 2.241 178.322 176.117 -0.060 0.000 1.139 55 I CA 1.824 63.071 61.300 -0.089 0.000 1.438 55 I CB -0.532 37.383 38.000 -0.141 0.000 1.085 55 I HN 0.377 nan 8.210 nan 0.000 0.427 56 D N 1.217 121.573 120.400 -0.073 0.000 2.123 56 D HA -0.125 4.503 4.640 -0.019 0.000 0.200 56 D C 2.196 178.491 176.300 -0.007 0.000 0.976 56 D CA 0.900 54.875 54.000 -0.041 0.000 0.831 56 D CB 0.208 40.977 40.800 -0.051 0.000 0.974 56 D HN 0.018 nan 8.370 nan 0.000 0.469 57 V N 0.675 120.593 119.914 0.006 0.000 2.453 57 V HA -0.247 3.861 4.120 -0.019 0.000 0.252 57 V C 2.399 178.532 176.094 0.064 0.000 1.068 57 V CA 1.781 64.124 62.300 0.073 0.000 1.070 57 V CB -0.856 31.040 31.823 0.121 0.000 0.664 57 V HN 0.352 nan 8.190 nan 0.000 0.461 58 A N -0.341 122.494 122.820 0.024 0.000 1.855 58 A HA -0.174 4.134 4.320 -0.019 0.000 0.213 58 A C 2.322 179.919 177.584 0.021 0.000 1.195 58 A CA 1.441 53.487 52.037 0.016 0.000 0.610 58 A CB -0.445 18.559 19.000 0.007 0.000 0.837 58 A HN 0.569 nan 8.150 nan 0.000 0.444 59 E N 0.432 120.641 120.200 0.016 0.000 2.051 59 E HA -0.160 4.179 4.350 -0.019 0.000 0.192 59 E C 2.096 178.710 176.600 0.022 0.000 0.991 59 E CA 1.592 58.003 56.400 0.018 0.000 0.799 59 E CB -0.102 29.604 29.700 0.011 0.000 0.748 59 E HN 0.583 nan 8.360 nan 0.000 0.449 60 S N 1.267 116.982 115.700 0.025 0.000 2.351 60 S HA -0.174 4.284 4.470 -0.019 0.000 0.220 60 S C 1.921 176.545 174.600 0.041 0.000 1.035 60 S CA 1.003 59.222 58.200 0.033 0.000 1.031 60 S CB -0.421 62.803 63.200 0.039 0.000 0.928 60 S HN 0.227 nan 8.310 nan 0.000 0.433 61 L N 1.805 123.060 121.223 0.054 0.000 2.187 61 L HA -0.051 4.277 4.340 -0.019 0.000 0.213 61 L C 2.103 178.987 176.870 0.023 0.000 1.100 61 L CA 1.328 56.194 54.840 0.042 0.000 0.765 61 L CB -1.676 40.405 42.059 0.037 0.000 0.904 61 L HN 0.450 nan 8.230 nan 0.000 0.437 62 L N -4.395 116.842 121.223 0.023 0.000 2.376 62 L HA 0.092 4.420 4.340 -0.019 0.000 0.219 62 L C 1.842 178.723 176.870 0.019 0.000 1.133 62 L CA 0.891 55.743 54.840 0.020 0.000 0.816 62 L CB -1.124 40.949 42.059 0.024 0.000 0.933 62 L HN -0.032 nan 8.230 nan 0.000 0.449 63 S N -0.555 115.157 115.700 0.020 0.000 2.790 63 S HA 0.318 4.776 4.470 -0.019 0.000 0.162 63 S C 0.532 175.143 174.600 0.017 0.000 0.792 63 S CA -0.574 57.637 58.200 0.018 0.000 1.089 63 S CB -0.414 62.796 63.200 0.018 0.000 0.666 63 S HN 0.138 nan 8.310 nan 0.000 0.521 64 L N 3.590 124.824 121.223 0.020 0.000 2.780 64 L HA -0.044 4.284 4.340 -0.019 0.000 0.275 64 L C -0.327 176.555 176.870 0.020 0.000 1.153 64 L CA 0.596 55.448 54.840 0.020 0.000 0.993 64 L CB -1.015 41.059 42.059 0.024 0.000 1.319 64 L HN 0.655 nan 8.230 nan 0.000 0.479 65 S N 2.672 118.379 115.700 0.013 0.000 3.527 65 S HA -0.102 4.356 4.470 -0.019 0.000 0.409 65 S C -1.920 172.683 174.600 0.005 0.000 0.900 65 S CA -0.041 58.163 58.200 0.007 0.000 1.320 65 S CB -1.261 61.943 63.200 0.007 0.000 0.915 65 S HN 0.607 nan 8.310 nan 0.000 0.575 66 P HA 0.357 nan 4.420 nan 0.000 0.332 66 P C -0.506 176.795 177.300 0.001 0.000 1.298 66 P CA -0.886 62.217 63.100 0.005 0.000 0.755 66 P CB 0.404 32.111 31.700 0.010 0.000 1.465 67 N N -0.238 118.465 118.700 0.005 0.000 2.470 67 N HA 0.134 4.862 4.740 -0.019 0.000 0.268 67 N C 0.526 176.039 175.510 0.006 0.000 1.136 67 N CA -0.296 52.757 53.050 0.005 0.000 0.961 67 N CB -0.284 38.210 38.487 0.012 0.000 1.067 67 N HN 0.214 nan 8.380 nan 0.000 0.468 68 N N 2.060 120.762 118.700 0.003 0.000 2.106 68 N HA -0.220 4.509 4.740 -0.019 0.000 0.188 68 N C 1.355 176.869 175.510 0.006 0.000 1.029 68 N CA 1.399 54.452 53.050 0.004 0.000 0.848 68 N CB -0.225 38.263 38.487 0.001 0.000 1.007 68 N HN 0.763 nan 8.380 nan 0.000 0.423 69 N N 0.159 118.864 118.700 0.008 0.000 2.205 69 N HA -0.082 4.647 4.740 -0.019 0.000 0.186 69 N C 1.032 176.550 175.510 0.013 0.000 1.015 69 N CA 1.040 54.096 53.050 0.011 0.000 0.862 69 N CB -0.555 37.941 38.487 0.014 0.000 0.986 69 N HN 0.103 nan 8.380 nan 0.000 0.429 70 G N -0.070 108.740 108.800 0.015 0.000 2.690 70 G HA2 0.133 4.082 3.960 -0.019 0.000 0.239 70 G HA3 0.133 4.082 3.960 -0.019 0.000 0.239 70 G C -0.027 174.881 174.900 0.013 0.000 1.233 70 G CA -0.281 44.830 45.100 0.017 0.000 0.847 70 G HN 0.608 nan 8.290 nan 0.000 0.588 71 E N -0.152 120.056 120.200 0.013 0.000 4.517 71 E HA 0.248 4.586 4.350 -0.019 0.000 0.408 71 E C -0.398 176.208 176.600 0.009 0.000 1.456 71 E CA -0.468 55.938 56.400 0.010 0.000 2.449 71 E CB 0.506 30.212 29.700 0.010 0.000 1.556 71 E HN 0.375 nan 8.360 nan 0.000 0.781 72 E N 0.704 120.909 120.200 0.008 0.000 2.136 72 E HA 0.120 4.458 4.350 -0.019 0.000 0.246 72 E C -1.595 175.010 176.600 0.008 0.000 1.017 72 E CA -0.183 56.221 56.400 0.008 0.000 0.883 72 E CB -0.769 28.935 29.700 0.006 0.000 1.199 72 E HN 0.393 nan 8.360 nan 0.000 0.447 73 D N 1.744 122.150 120.400 0.010 0.000 2.927 73 D HA -0.240 4.388 4.640 -0.019 0.000 0.236 73 D C -0.884 175.423 176.300 0.011 0.000 1.163 73 D CA 0.834 54.840 54.000 0.011 0.000 0.801 73 D CB -0.634 40.172 40.800 0.010 0.000 0.975 73 D HN 0.398 nan 8.370 nan 0.000 0.413 74 D N -1.374 119.033 120.400 0.013 0.000 2.819 74 D HA 0.536 5.165 4.640 -0.019 0.000 0.232 74 D C 0.926 177.235 176.300 0.015 0.000 1.160 74 D CA -0.616 53.392 54.000 0.012 0.000 0.858 74 D CB 1.327 42.133 40.800 0.010 0.000 1.610 74 D HN 0.096 nan 8.370 nan 0.000 0.481 75 G N 1.797 110.606 108.800 0.015 0.000 3.318 75 G HA2 0.301 4.249 3.960 -0.019 0.000 0.230 75 G HA3 0.301 4.249 3.960 -0.019 0.000 0.230 75 G C 0.711 175.621 174.900 0.017 0.000 1.317 75 G CA 0.437 45.547 45.100 0.017 0.000 1.197 75 G HN 0.487 nan 8.290 nan 0.000 0.514 76 A N -0.127 122.703 122.820 0.017 0.000 2.085 76 A HA 0.345 4.653 4.320 -0.019 0.000 0.208 76 A C 2.216 179.814 177.584 0.025 0.000 1.191 76 A CA 0.291 52.337 52.037 0.016 0.000 0.799 76 A CB 0.161 19.168 19.000 0.011 0.000 0.877 76 A HN 0.318 nan 8.150 nan 0.000 0.473 77 R N -0.563 119.955 120.500 0.030 0.000 2.112 77 R HA 0.102 4.430 4.340 -0.019 0.000 0.216 77 R C 2.281 178.612 176.300 0.052 0.000 1.080 77 R CA 0.928 57.053 56.100 0.043 0.000 0.996 77 R CB -0.160 30.164 30.300 0.039 0.000 0.902 77 R HN 0.524 nan 8.270 nan 0.000 0.449 78 R N 1.329 121.855 120.500 0.043 0.000 2.103 78 R HA -0.178 4.150 4.340 -0.019 0.000 0.242 78 R C 1.432 177.769 176.300 0.062 0.000 1.142 78 R CA 1.797 57.925 56.100 0.047 0.000 0.960 78 R CB 0.025 30.348 30.300 0.037 0.000 0.858 78 R HN 0.022 nan 8.270 nan 0.000 0.439 79 K N 0.213 120.645 120.400 0.054 0.000 2.002 79 K HA -0.161 4.147 4.320 -0.019 0.000 0.209 79 K C 2.297 178.956 176.600 0.098 0.000 1.048 79 K CA 1.418 57.739 56.287 0.058 0.000 0.930 79 K CB -0.425 32.085 32.500 0.016 0.000 0.714 79 K HN 0.263 nan 8.250 nan 0.000 0.438 80 R N 0.921 121.476 120.500 0.091 0.000 2.082 80 R HA -0.131 4.197 4.340 -0.019 0.000 0.234 80 R C 2.468 178.891 176.300 0.205 0.000 1.136 80 R CA 1.750 57.937 56.100 0.145 0.000 0.935 80 R CB -0.437 29.934 30.300 0.118 0.000 0.842 80 R HN 0.003 nan 8.270 nan 0.000 0.430 81 V N 1.289 121.293 119.914 0.151 0.000 2.343 81 V HA -0.240 3.868 4.120 -0.019 0.000 0.247 81 V C 2.333 178.503 176.094 0.127 0.000 1.051 81 V CA 1.633 64.013 62.300 0.133 0.000 1.036 81 V CB -0.536 31.337 31.823 0.082 0.000 0.654 81 V HN 0.340 nan 8.190 nan 0.000 0.451 82 L N -0.635 120.660 121.223 0.121 0.000 2.156 82 L HA -0.123 4.205 4.340 -0.019 0.000 0.208 82 L C 2.565 179.519 176.870 0.139 0.000 1.095 82 L CA 1.829 56.732 54.840 0.105 0.000 0.770 82 L CB -0.834 41.279 42.059 0.090 0.000 0.914 82 L HN 0.455 nan 8.230 nan 0.000 0.439 83 H N 0.651 119.765 119.070 0.074 0.000 2.276 83 H HA -0.157 4.387 4.556 -0.019 0.000 0.301 83 H C 1.897 177.279 175.328 0.089 0.000 1.073 83 H CA 1.944 58.025 56.048 0.055 0.000 1.311 83 H CB 0.116 29.897 29.762 0.032 0.000 1.379 83 H HN 0.167 nan 8.280 nan 0.000 0.494 84 D N 0.457 121.005 120.400 0.247 0.000 2.116 84 D HA -0.206 4.423 4.640 -0.019 0.000 0.193 84 D C 2.245 178.697 176.300 0.254 0.000 0.998 84 D CA 1.497 55.739 54.000 0.403 0.000 0.836 84 D CB -0.832 40.256 40.800 0.481 0.000 0.951 84 D HN 0.552 nan 8.370 nan 0.000 0.449 85 A N 0.518 123.416 122.820 0.130 0.000 1.948 85 A HA -0.242 4.066 4.320 -0.019 0.000 0.220 85 A C 2.593 180.213 177.584 0.059 0.000 1.177 85 A CA 1.681 53.755 52.037 0.062 0.000 0.636 85 A CB -1.003 18.015 19.000 0.030 0.000 0.815 85 A HN 0.383 nan 8.150 nan 0.000 0.449 86 C N -1.607 117.725 119.300 0.053 0.000 2.466 86 C HA -0.018 4.430 4.460 -0.019 0.000 0.278 86 C C 2.742 177.777 174.990 0.075 0.000 1.288 86 C CA 0.871 59.947 59.018 0.097 0.000 1.722 86 C CB -1.206 26.582 27.740 0.079 0.000 2.017 86 C HN 0.471 nan 8.230 nan 0.000 0.488 87 V N -0.040 119.839 119.914 -0.059 0.000 2.287 87 V HA -0.291 3.818 4.120 -0.019 0.000 0.248 87 V C 2.525 178.700 176.094 0.135 0.000 1.053 87 V CA 2.259 64.505 62.300 -0.089 0.000 1.027 87 V CB -0.907 30.665 31.823 -0.417 0.000 0.646 87 V HN 0.681 nan 8.190 nan 0.000 0.447 88 C N 0.717 120.163 119.300 0.243 0.000 2.413 88 C HA -0.110 4.338 4.460 -0.019 0.000 0.276 88 C C 2.939 178.040 174.990 0.186 0.000 1.248 88 C CA 0.997 60.148 59.018 0.221 0.000 1.742 88 C CB -1.671 26.159 27.740 0.149 0.000 2.017 88 C HN 0.711 nan 8.230 nan 0.000 0.481 89 G N -1.363 107.518 108.800 0.135 0.000 2.422 89 G HA2 -0.255 3.693 3.960 -0.019 0.000 0.218 89 G HA3 -0.255 3.693 3.960 -0.019 0.000 0.218 89 G C 1.408 176.420 174.900 0.186 0.000 1.146 89 G CA 0.468 45.627 45.100 0.100 0.000 0.769 89 G HN 0.709 nan 8.290 nan 0.000 0.547 90 W N 0.274 121.761 121.300 0.311 0.000 2.467 90 W HA 0.193 4.841 4.660 -0.020 0.000 0.275 90 W C 2.820 179.512 176.519 0.289 0.000 1.239 90 W CA -0.027 57.482 57.345 0.274 0.000 1.266 90 W CB -0.038 29.418 29.460 -0.006 0.000 1.112 90 W HN 0.115 nan 8.180 nan 0.000 0.576 91 M N -0.110 119.709 119.600 0.364 0.000 2.067 91 M HA -0.237 4.231 4.480 -0.019 0.000 0.260 91 M C 1.881 178.512 176.300 0.552 0.000 1.069 91 M CA 1.880 57.356 55.300 0.295 0.000 1.117 91 M CB -0.750 31.864 32.600 0.024 0.000 1.334 91 M HN -0.029 nan 8.290 nan 0.000 0.407 92 I N -0.604 120.279 120.570 0.521 0.000 2.394 92 I HA -0.205 3.953 4.170 -0.019 0.000 0.251 92 I C 2.207 178.604 176.117 0.468 0.000 1.136 92 I CA 0.878 62.479 61.300 0.501 0.000 1.425 92 I CB -0.615 37.599 38.000 0.357 0.000 1.079 92 I HN 0.293 nan 8.210 nan 0.000 0.425 93 E N 0.657 121.162 120.200 0.508 0.000 2.158 93 E HA -0.109 4.230 4.350 -0.019 0.000 0.191 93 E C 2.106 179.054 176.600 0.580 0.000 0.982 93 E CA 1.109 57.835 56.400 0.543 0.000 0.823 93 E CB -0.126 29.937 29.700 0.605 0.000 0.766 93 E HN 0.412 nan 8.360 nan 0.000 0.468 94 F N 0.884 121.104 119.950 0.449 0.000 2.186 94 F HA -0.131 4.385 4.527 -0.018 0.000 0.299 94 F C 2.253 178.236 175.800 0.306 0.000 1.090 94 F CA 0.452 58.672 58.000 0.366 0.000 1.307 94 F CB -0.406 38.796 39.000 0.338 0.000 1.019 94 F HN 0.036 nan 8.300 nan 0.000 0.489 95 L N 0.325 121.848 121.223 0.501 0.000 2.012 95 L HA -0.241 4.087 4.340 -0.019 0.000 0.210 95 L C 2.402 179.459 176.870 0.312 0.000 1.073 95 L CA 2.002 57.056 54.840 0.357 0.000 0.748 95 L CB -1.118 41.141 42.059 0.334 0.000 0.891 95 L HN 0.223 nan 8.230 nan 0.000 0.431 96 Q N -0.497 119.499 119.800 0.326 0.000 2.079 96 Q HA -0.086 4.242 4.340 -0.019 0.000 0.200 96 Q C 2.138 178.279 176.000 0.234 0.000 0.974 96 Q CA 1.992 57.974 55.803 0.299 0.000 0.840 96 Q CB -0.441 28.533 28.738 0.394 0.000 0.898 96 Q HN 0.547 nan 8.270 nan 0.000 0.430 97 A N 0.697 123.632 122.820 0.193 0.000 1.940 97 A HA -0.266 4.042 4.320 -0.019 0.000 0.219 97 A C 2.164 179.780 177.584 0.052 0.000 1.176 97 A CA 1.768 53.854 52.037 0.082 0.000 0.631 97 A CB -1.248 17.733 19.000 -0.032 0.000 0.814 97 A HN 0.757 nan 8.150 nan 0.000 0.446 98 H N -2.071 116.993 119.070 -0.011 0.000 2.267 98 H HA -0.210 4.335 4.556 -0.018 0.000 0.297 98 H C 1.884 177.154 175.328 -0.097 0.000 1.080 98 H CA 2.374 58.359 56.048 -0.104 0.000 1.278 98 H CB -0.388 29.264 29.762 -0.184 0.000 1.365 98 H HN 0.488 nan 8.280 nan 0.000 0.489 99 Y N 0.877 121.114 120.300 -0.105 0.000 2.352 99 Y HA -0.085 4.453 4.550 -0.020 0.000 0.292 99 Y C 2.918 178.748 175.900 -0.117 0.000 1.136 99 Y CA 0.756 58.746 58.100 -0.183 0.000 1.227 99 Y CB -0.173 38.214 38.460 -0.121 0.000 0.991 99 Y HN 0.180 nan 8.280 nan 0.000 0.545 100 L N -1.944 119.347 121.223 0.114 0.000 2.095 100 L HA -0.149 4.180 4.340 -0.019 0.000 0.204 100 L C 2.255 179.160 176.870 0.058 0.000 1.080 100 L CA 0.617 55.519 54.840 0.104 0.000 0.759 100 L CB -0.862 41.276 42.059 0.131 0.000 0.914 100 L HN -0.008 nan 8.230 nan 0.000 0.439 101 V N 0.113 120.033 119.914 0.009 0.000 2.332 101 V HA -0.262 3.846 4.120 -0.019 0.000 0.248 101 V C 2.586 178.671 176.094 -0.016 0.000 1.055 101 V CA 1.733 64.054 62.300 0.035 0.000 1.038 101 V CB -0.422 31.385 31.823 -0.026 0.000 0.651 101 V HN 0.456 nan 8.190 nan 0.000 0.450 102 E N -0.262 119.864 120.200 -0.124 0.000 2.046 102 E HA -0.217 4.121 4.350 -0.019 0.000 0.190 102 E C 2.007 178.559 176.600 -0.079 0.000 0.982 102 E CA 1.453 57.770 56.400 -0.139 0.000 0.800 102 E CB -0.420 29.129 29.700 -0.252 0.000 0.756 102 E HN 0.666 nan 8.360 nan 0.000 0.449 103 D N 1.153 121.544 120.400 -0.015 0.000 2.123 103 D HA -0.166 4.462 4.640 -0.019 0.000 0.196 103 D C 1.455 177.749 176.300 -0.009 0.000 0.992 103 D CA 1.171 55.181 54.000 0.017 0.000 0.833 103 D CB 0.018 40.859 40.800 0.068 0.000 0.954 103 D HN -0.046 nan 8.370 nan 0.000 0.455 104 D N -0.307 120.092 120.400 -0.002 0.000 2.123 104 D HA -0.131 4.497 4.640 -0.019 0.000 0.196 104 D C 2.229 178.411 176.300 -0.196 0.000 0.992 104 D CA 0.774 54.788 54.000 0.023 0.000 0.833 104 D CB -0.229 40.688 40.800 0.195 0.000 0.954 104 D HN 0.399 nan 8.370 nan 0.000 0.455 105 I N 0.102 120.371 120.570 -0.501 0.000 2.142 105 I HA -0.281 3.877 4.170 -0.019 0.000 0.240 105 I C 2.511 178.471 176.117 -0.262 0.000 1.078 105 I CA 0.867 61.747 61.300 -0.700 0.000 1.343 105 I CB -0.469 37.183 38.000 -0.580 0.000 1.046 105 I HN -0.020 nan 8.210 nan 0.000 0.405 106 M N 0.941 120.452 119.600 -0.148 0.000 2.255 106 M HA -0.298 4.171 4.480 -0.019 0.000 0.260 106 M C 1.902 178.190 176.300 -0.020 0.000 1.069 106 M CA 2.235 57.503 55.300 -0.053 0.000 1.089 106 M CB -0.718 31.871 32.600 -0.017 0.000 1.269 106 M HN 0.132 nan 8.290 nan 0.000 0.434 107 D N 0.044 120.442 120.400 -0.004 0.000 2.263 107 D HA -0.111 4.518 4.640 -0.019 0.000 0.208 107 D C 0.126 176.446 176.300 0.033 0.000 0.971 107 D CA 0.846 54.862 54.000 0.026 0.000 0.867 107 D CB -0.362 40.465 40.800 0.045 0.000 0.929 107 D HN 0.411 nan 8.370 nan 0.000 0.492 108 N N -0.366 118.348 118.700 0.023 0.000 2.568 108 N HA -0.191 4.537 4.740 -0.019 0.000 0.277 108 N C -1.582 174.009 175.510 0.135 0.000 1.200 108 N CA 0.434 53.536 53.050 0.087 0.000 0.702 108 N CB -0.676 37.852 38.487 0.069 0.000 0.889 108 N HN -0.092 nan 8.380 nan 0.000 0.546 109 S N 0.708 116.536 115.700 0.212 0.000 2.532 109 S HA 0.556 5.015 4.470 -0.019 0.000 0.301 109 S C 1.195 175.910 174.600 0.192 0.000 1.083 109 S CA -0.616 57.688 58.200 0.174 0.000 1.025 109 S CB 2.224 65.514 63.200 0.150 0.000 1.056 109 S HN 0.211 nan 8.310 nan 0.000 0.494 110 V N 1.083 121.046 119.914 0.082 0.000 2.575 110 V HA 0.106 4.214 4.120 -0.019 0.000 0.242 110 V C 1.235 177.320 176.094 -0.015 0.000 1.045 110 V CA 1.360 63.661 62.300 0.002 0.000 1.065 110 V CB -0.253 31.558 31.823 -0.019 0.000 0.717 110 V HN 0.997 nan 8.190 nan 0.000 0.467 111 T N -0.868 113.701 114.554 0.025 0.000 2.887 111 T HA 0.708 5.047 4.350 -0.019 0.000 0.292 111 T C -0.789 173.955 174.700 0.073 0.000 1.087 111 T CA -0.801 61.318 62.100 0.031 0.000 1.009 111 T CB 3.098 71.971 68.868 0.008 0.000 1.203 111 T HN 0.264 nan 8.240 nan 0.000 0.518 112 R N 0.131 120.683 120.500 0.086 0.000 2.626 112 R HA 0.582 4.910 4.340 -0.019 0.000 0.274 112 R C -0.445 175.904 176.300 0.082 0.000 1.031 112 R CA -0.684 55.472 56.100 0.094 0.000 0.898 112 R CB 1.134 31.510 30.300 0.127 0.000 1.222 112 R HN 0.923 nan 8.270 nan 0.000 0.455 113 R N 2.204 122.742 120.500 0.063 0.000 3.516 113 R HA -0.229 4.099 4.340 -0.019 0.000 0.271 113 R C 0.631 176.957 176.300 0.044 0.000 1.098 113 R CA 1.314 57.444 56.100 0.049 0.000 0.732 113 R CB -1.630 28.704 30.300 0.056 0.000 1.152 113 R HN 1.186 nan 8.270 nan 0.000 0.455 114 G N -1.186 107.636 108.800 0.037 0.000 2.212 114 G HA2 -0.386 3.562 3.960 -0.019 0.000 0.266 114 G HA3 -0.386 3.562 3.960 -0.019 0.000 0.266 114 G C 0.027 174.948 174.900 0.035 0.000 0.978 114 G CA 1.040 46.158 45.100 0.029 0.000 0.632 114 G HN 0.458 nan 8.290 nan 0.000 0.537 115 K N 0.876 121.310 120.400 0.055 0.000 2.350 115 K HA 0.623 4.932 4.320 -0.019 0.000 0.241 115 K C -2.659 173.968 176.600 0.046 0.000 0.994 115 K CA -2.252 54.074 56.287 0.065 0.000 0.839 115 K CB 2.369 34.949 32.500 0.133 0.000 1.244 115 K HN -0.018 nan 8.250 nan 0.000 0.443 116 P HA 0.048 nan 4.420 nan 0.000 0.271 116 P C -0.316 177.003 177.300 0.031 0.000 1.218 116 P CA -0.422 62.623 63.100 -0.092 0.000 0.780 116 P CB 0.335 31.853 31.700 -0.303 0.000 0.901 117 C N 2.629 121.958 119.300 0.047 0.000 2.702 117 C HA -0.033 4.415 4.460 -0.019 0.000 0.411 117 C C 2.277 177.453 174.990 0.310 0.000 1.286 117 C CA -0.488 58.666 59.018 0.227 0.000 1.979 117 C CB -1.083 26.878 27.740 0.367 0.000 2.728 117 C HN 0.771 nan 8.230 nan 0.000 0.652 118 W N 1.833 123.306 121.300 0.287 0.000 2.317 118 W HA -0.234 4.415 4.660 -0.019 0.000 0.318 118 W C 2.084 178.773 176.519 0.282 0.000 1.227 118 W CA 2.376 59.892 57.345 0.286 0.000 1.269 118 W CB -0.555 29.002 29.460 0.161 0.000 1.155 118 W HN 0.975 nan 8.180 nan 0.000 0.484 119 Y N 0.876 121.217 120.300 0.069 0.000 2.574 119 Y HA 0.138 4.675 4.550 -0.021 0.000 0.294 119 Y C 1.459 177.312 175.900 -0.077 0.000 1.142 119 Y CA 0.767 58.822 58.100 -0.075 0.000 1.314 119 Y CB -1.370 37.114 38.460 0.040 0.000 0.991 119 Y HN -0.288 nan 8.280 nan 0.000 0.555 120 R N 1.798 121.837 120.500 -0.768 0.000 3.541 120 R HA 0.151 4.480 4.340 -0.019 0.000 0.277 120 R C -0.924 175.115 176.300 -0.435 0.000 1.539 120 R CA 0.044 55.759 56.100 -0.642 0.000 1.338 120 R CB -1.215 28.702 30.300 -0.638 0.000 1.343 120 R HN 0.456 nan 8.270 nan 0.000 0.623 121 H N -0.065 118.792 119.070 -0.354 0.000 2.609 121 H HA 0.189 4.734 4.556 -0.018 0.000 0.344 121 H C -1.626 173.550 175.328 -0.254 0.000 1.040 121 H CA -1.911 53.951 56.048 -0.311 0.000 1.216 121 H CB 2.502 31.978 29.762 -0.477 0.000 1.529 121 H HN -0.167 nan 8.280 nan 0.000 0.519 122 P HA -0.260 nan 4.420 nan 0.000 0.222 122 P C 0.713 177.986 177.300 -0.045 0.000 1.147 122 P CA 1.704 64.767 63.100 -0.061 0.000 0.958 122 P CB 0.337 32.025 31.700 -0.019 0.000 0.788 123 D N -0.892 119.495 120.400 -0.021 0.000 3.058 123 D HA 0.148 4.777 4.640 -0.019 0.000 0.272 123 D C -1.075 175.220 176.300 -0.008 0.000 1.350 123 D CA -0.277 53.719 54.000 -0.006 0.000 0.863 123 D CB -0.490 40.330 40.800 0.033 0.000 1.064 123 D HN -0.176 nan 8.370 nan 0.000 0.488 124 V N 1.670 121.522 119.914 -0.104 0.000 2.357 124 V HA 0.293 4.402 4.120 -0.019 0.000 0.281 124 V C 0.534 176.562 176.094 -0.110 0.000 1.015 124 V CA -0.790 61.403 62.300 -0.179 0.000 0.827 124 V CB 1.303 32.735 31.823 -0.650 0.000 1.018 124 V HN 0.148 nan 8.190 nan 0.000 0.432 125 T N 2.527 117.062 114.554 -0.032 0.000 2.860 125 T HA 0.161 4.500 4.350 -0.019 0.000 0.299 125 T C 1.345 176.074 174.700 0.048 0.000 1.045 125 T CA -0.225 61.875 62.100 -0.000 0.000 1.071 125 T CB 2.107 70.977 68.868 0.003 0.000 0.985 125 T HN 0.284 nan 8.240 nan 0.000 0.537 126 V N 2.032 121.994 119.914 0.081 0.000 2.594 126 V HA -0.216 3.893 4.120 -0.019 0.000 0.253 126 V C 2.662 178.813 176.094 0.096 0.000 1.069 126 V CA 2.056 64.439 62.300 0.138 0.000 1.082 126 V CB -0.785 31.124 31.823 0.143 0.000 0.680 126 V HN 0.937 nan 8.190 nan 0.000 0.469 127 Q N -1.593 118.246 119.800 0.066 0.000 2.079 127 Q HA -0.231 4.097 4.340 -0.019 0.000 0.200 127 Q C 2.388 178.431 176.000 0.071 0.000 0.974 127 Q CA 2.065 57.899 55.803 0.052 0.000 0.840 127 Q CB -0.963 27.794 28.738 0.031 0.000 0.898 127 Q HN 0.601 nan 8.270 nan 0.000 0.430 128 C N 0.728 120.078 119.300 0.084 0.000 2.464 128 C HA 0.227 4.675 4.460 -0.019 0.000 0.278 128 C C 2.875 178.006 174.990 0.236 0.000 1.375 128 C CA 0.641 59.737 59.018 0.129 0.000 1.761 128 C CB -1.140 26.662 27.740 0.105 0.000 1.944 128 C HN 0.660 nan 8.230 nan 0.000 0.509 129 A N 0.584 123.551 122.820 0.245 0.000 1.933 129 A HA -0.076 4.232 4.320 -0.019 0.000 0.218 129 A C 1.988 179.721 177.584 0.248 0.000 1.175 129 A CA 1.816 54.084 52.037 0.386 0.000 0.628 129 A CB -0.641 18.572 19.000 0.355 0.000 0.814 129 A HN 0.639 nan 8.150 nan 0.000 0.444 130 I N -0.211 120.438 120.570 0.132 0.000 2.208 130 I HA -0.275 3.883 4.170 -0.019 0.000 0.245 130 I C 2.413 178.559 176.117 0.050 0.000 1.097 130 I CA 1.706 63.041 61.300 0.059 0.000 1.363 130 I CB -0.403 37.615 38.000 0.031 0.000 1.051 130 I HN 0.381 nan 8.210 nan 0.000 0.413 131 N N 0.868 119.608 118.700 0.066 0.000 2.142 131 N HA -0.193 4.535 4.740 -0.019 0.000 0.186 131 N C 1.465 176.981 175.510 0.010 0.000 1.023 131 N CA 1.422 54.493 53.050 0.035 0.000 0.852 131 N CB -0.106 38.406 38.487 0.041 0.000 0.998 131 N HN 0.179 nan 8.380 nan 0.000 0.424 132 D N -0.562 119.888 120.400 0.082 0.000 2.133 132 D HA -0.125 4.503 4.640 -0.019 0.000 0.195 132 D C 1.828 178.057 176.300 -0.118 0.000 0.997 132 D CA 1.463 55.469 54.000 0.011 0.000 0.840 132 D CB -0.890 40.033 40.800 0.206 0.000 0.947 132 D HN 0.455 nan 8.370 nan 0.000 0.452 133 G N 0.922 109.695 108.800 -0.044 0.000 2.446 133 G HA2 -0.215 3.734 3.960 -0.019 0.000 0.217 133 G HA3 -0.215 3.734 3.960 -0.019 0.000 0.217 133 G C 1.797 176.748 174.900 0.085 0.000 1.168 133 G CA 0.382 45.445 45.100 -0.062 0.000 0.771 133 G HN 0.249 nan 8.290 nan 0.000 0.551 134 L N -0.116 121.132 121.223 0.042 0.000 2.012 134 L HA -0.095 4.233 4.340 -0.019 0.000 0.210 134 L C 3.006 179.805 176.870 -0.119 0.000 1.073 134 L CA 0.900 55.756 54.840 0.026 0.000 0.748 134 L CB -0.595 41.459 42.059 -0.008 0.000 0.891 134 L HN 0.225 nan 8.230 nan 0.000 0.431 135 L N -0.452 120.614 121.223 -0.262 0.000 2.012 135 L HA -0.281 4.047 4.340 -0.019 0.000 0.210 135 L C 2.644 179.062 176.870 -0.752 0.000 1.073 135 L CA 1.275 55.760 54.840 -0.592 0.000 0.748 135 L CB -0.496 41.106 42.059 -0.762 0.000 0.891 135 L HN 0.268 nan 8.230 nan 0.000 0.431 136 L N -0.185 120.736 121.223 -0.503 0.000 2.064 136 L HA -0.334 3.994 4.340 -0.019 0.000 0.216 136 L C 2.696 179.624 176.870 0.096 0.000 1.077 136 L CA 1.671 56.441 54.840 -0.118 0.000 0.766 136 L CB -0.536 41.512 42.059 -0.019 0.000 0.890 136 L HN 0.307 nan 8.230 nan 0.000 0.435 137 K N -0.825 119.542 120.400 -0.056 0.000 2.228 137 K HA -0.079 4.229 4.320 -0.019 0.000 0.202 137 K C 2.228 178.825 176.600 -0.005 0.000 1.051 137 K CA 0.919 57.131 56.287 -0.126 0.000 0.960 137 K CB 0.199 32.372 32.500 -0.545 0.000 0.743 137 K HN 0.138 nan 8.250 nan 0.000 0.458 138 S N 0.271 115.971 115.700 -0.001 0.000 2.383 138 S HA -0.103 4.355 4.470 -0.019 0.000 0.227 138 S C 1.269 175.983 174.600 0.190 0.000 1.026 138 S CA 0.699 58.982 58.200 0.139 0.000 0.981 138 S CB -0.171 63.003 63.200 -0.044 0.000 0.818 138 S HN 0.414 nan 8.310 nan 0.000 0.472 139 W N 2.351 123.688 121.300 0.061 0.000 2.342 139 W HA -0.132 4.516 4.660 -0.020 0.000 0.297 139 W C 2.859 179.323 176.519 -0.091 0.000 1.213 139 W CA 1.603 58.945 57.345 -0.005 0.000 1.251 139 W CB -1.844 27.675 29.460 0.099 0.000 1.136 139 W HN 0.489 nan 8.180 nan 0.000 0.526 140 T N -2.265 112.364 114.554 0.124 0.000 2.684 140 T HA -0.285 4.054 4.350 -0.019 0.000 0.267 140 T C 1.526 176.119 174.700 -0.179 0.000 1.036 140 T CA 2.096 64.142 62.100 -0.090 0.000 1.148 140 T CB -0.959 67.872 68.868 -0.061 0.000 0.863 140 T HN 0.291 nan 8.240 nan 0.000 0.436 141 H N 0.836 119.967 119.070 0.102 0.000 2.353 141 H HA 0.050 4.595 4.556 -0.020 0.000 0.300 141 H C 2.546 177.943 175.328 0.116 0.000 1.090 141 H CA 1.614 57.717 56.048 0.091 0.000 1.327 141 H CB -0.278 29.548 29.762 0.107 0.000 1.383 141 H HN 0.185 nan 8.280 nan 0.000 0.508 142 M N 0.612 120.366 119.600 0.257 0.000 2.065 142 M HA -0.160 4.308 4.480 -0.019 0.000 0.259 142 M C 2.527 178.997 176.300 0.284 0.000 1.069 142 M CA 1.576 57.029 55.300 0.255 0.000 1.110 142 M CB -0.985 31.749 32.600 0.224 0.000 1.328 142 M HN 0.520 nan 8.290 nan 0.000 0.405 143 M N -1.018 118.702 119.600 0.200 0.000 2.229 143 M HA 0.014 4.482 4.480 -0.019 0.000 0.264 143 M C 2.064 178.441 176.300 0.129 0.000 1.063 143 M CA 1.924 57.354 55.300 0.216 0.000 1.114 143 M CB -0.719 31.904 32.600 0.037 0.000 1.387 143 M HN 0.082 nan 8.290 nan 0.000 0.420 144 A N 0.757 123.620 122.820 0.072 0.000 1.897 144 A HA -0.049 4.259 4.320 -0.019 0.000 0.215 144 A C 2.098 179.749 177.584 0.112 0.000 1.181 144 A CA 1.624 53.711 52.037 0.083 0.000 0.620 144 A CB -0.559 18.532 19.000 0.152 0.000 0.821 144 A HN 0.528 nan 8.150 nan 0.000 0.443 145 M N -0.686 118.996 119.600 0.137 0.000 2.117 145 M HA -0.109 4.359 4.480 -0.019 0.000 0.262 145 M C 1.969 178.280 176.300 0.019 0.000 1.065 145 M CA 1.711 57.080 55.300 0.115 0.000 1.114 145 M CB -1.015 31.671 32.600 0.143 0.000 1.361 145 M HN 0.706 nan 8.290 nan 0.000 0.408 146 H N -1.188 117.787 119.070 -0.158 0.000 2.293 146 H HA -0.162 4.382 4.556 -0.019 0.000 0.300 146 H C 1.773 176.743 175.328 -0.596 0.000 1.082 146 H CA 2.219 57.970 56.048 -0.495 0.000 1.308 146 H CB -0.238 28.904 29.762 -1.034 0.000 1.375 146 H HN 0.383 nan 8.280 nan 0.000 0.495 147 F N -0.494 119.123 119.950 -0.554 0.000 2.335 147 F HA -0.021 4.494 4.527 -0.020 0.000 0.296 147 F C 1.520 177.089 175.800 -0.384 0.000 1.091 147 F CA 0.156 57.778 58.000 -0.631 0.000 1.399 147 F CB 0.061 38.620 39.000 -0.736 0.000 1.067 147 F HN 0.082 nan 8.300 nan 0.000 0.520 148 F N -0.086 119.898 119.950 0.057 0.000 2.645 148 F HA 0.388 4.903 4.527 -0.020 0.000 0.300 148 F C 1.858 177.599 175.800 -0.099 0.000 1.115 148 F CA -0.581 57.408 58.000 -0.019 0.000 1.355 148 F CB -1.572 37.469 39.000 0.069 0.000 1.026 148 F HN -0.092 nan 8.300 nan 0.000 0.536 149 A N 0.749 123.584 122.820 0.026 0.000 1.859 149 A HA -0.298 4.010 4.320 -0.019 0.000 0.218 149 A C 2.047 179.607 177.584 -0.039 0.000 1.242 149 A CA 2.602 54.624 52.037 -0.025 0.000 0.661 149 A CB -1.073 17.871 19.000 -0.093 0.000 0.842 149 A HN 0.293 nan 8.150 nan 0.000 0.455 150 D N -0.782 119.580 120.400 -0.063 0.000 2.172 150 D HA -0.091 4.538 4.640 -0.019 0.000 0.196 150 D C 0.899 177.125 176.300 -0.124 0.000 0.999 150 D CA 0.994 54.947 54.000 -0.077 0.000 0.856 150 D CB -0.269 40.489 40.800 -0.072 0.000 0.934 150 D HN 0.184 nan 8.370 nan 0.000 0.453 151 R N 0.580 120.973 120.500 -0.178 0.000 2.488 151 R HA 0.019 4.347 4.340 -0.019 0.000 0.317 151 R C -1.731 174.311 176.300 -0.430 0.000 0.941 151 R CA -0.748 55.075 56.100 -0.462 0.000 1.076 151 R CB 0.162 30.021 30.300 -0.734 0.000 0.917 151 R HN 0.107 nan 8.270 nan 0.000 0.407 152 P HA -0.109 nan 4.420 nan 0.000 0.231 152 P C 0.014 177.263 177.300 -0.085 0.000 1.158 152 P CA 0.953 63.949 63.100 -0.173 0.000 0.763 152 P CB 0.064 31.704 31.700 -0.101 0.000 0.805 153 F N -3.546 116.380 119.950 -0.040 0.000 2.678 153 F HA 0.325 4.841 4.527 -0.019 0.000 0.305 153 F C 1.523 177.291 175.800 -0.053 0.000 1.090 153 F CA -0.685 57.279 58.000 -0.059 0.000 1.272 153 F CB -1.403 37.535 39.000 -0.104 0.000 1.060 153 F HN -0.281 nan 8.300 nan 0.000 0.576 154 L N 1.352 122.623 121.223 0.080 0.000 2.034 154 L HA -0.261 4.067 4.340 -0.019 0.000 0.217 154 L C 2.442 179.406 176.870 0.157 0.000 1.077 154 L CA 2.141 57.066 54.840 0.141 0.000 0.769 154 L CB -1.101 41.005 42.059 0.078 0.000 0.890 154 L HN 0.429 nan 8.230 nan 0.000 0.435 155 Q N -1.542 118.326 119.800 0.115 0.000 2.224 155 Q HA -0.218 4.110 4.340 -0.019 0.000 0.203 155 Q C 1.647 177.719 176.000 0.120 0.000 0.970 155 Q CA 1.524 57.391 55.803 0.107 0.000 0.865 155 Q CB 0.031 28.814 28.738 0.076 0.000 0.922 155 Q HN 0.632 nan 8.270 nan 0.000 0.445 156 D N -0.260 120.220 120.400 0.132 0.000 2.213 156 D HA -0.069 4.560 4.640 -0.019 0.000 0.205 156 D C 1.765 178.136 176.300 0.118 0.000 0.961 156 D CA 0.307 54.375 54.000 0.113 0.000 0.853 156 D CB 0.056 40.914 40.800 0.097 0.000 0.967 156 D HN 0.154 nan 8.370 nan 0.000 0.496 157 L N 0.274 121.575 121.223 0.131 0.000 1.976 157 L HA -0.155 4.173 4.340 -0.019 0.000 0.209 157 L C 2.374 179.365 176.870 0.202 0.000 1.071 157 L CA 1.151 56.055 54.840 0.107 0.000 0.746 157 L CB -0.481 41.624 42.059 0.077 0.000 0.890 157 L HN 0.188 nan 8.230 nan 0.000 0.432 158 L N -0.876 120.469 121.223 0.203 0.000 2.017 158 L HA -0.324 4.004 4.340 -0.019 0.000 0.208 158 L C 2.975 180.019 176.870 0.290 0.000 1.073 158 L CA 1.509 56.507 54.840 0.262 0.000 0.745 158 L CB -0.689 41.499 42.059 0.214 0.000 0.894 158 L HN 0.550 nan 8.230 nan 0.000 0.432 159 C N 0.660 120.081 119.300 0.202 0.000 2.418 159 C HA -0.206 4.242 4.460 -0.019 0.000 0.280 159 C C 2.981 178.085 174.990 0.189 0.000 1.223 159 C CA 1.120 60.238 59.018 0.167 0.000 1.736 159 C CB -0.736 27.075 27.740 0.118 0.000 2.056 159 C HN 0.429 nan 8.230 nan 0.000 0.459 160 R N -0.723 119.887 120.500 0.183 0.000 2.112 160 R HA -0.193 4.135 4.340 -0.019 0.000 0.242 160 R C 2.168 178.607 176.300 0.231 0.000 1.137 160 R CA 2.383 58.593 56.100 0.183 0.000 0.944 160 R CB -0.974 29.421 30.300 0.159 0.000 0.857 160 R HN 0.730 nan 8.270 nan 0.000 0.435 161 F N 2.019 122.052 119.950 0.137 0.000 2.154 161 F HA -0.306 4.210 4.527 -0.019 0.000 0.301 161 F C 2.134 178.042 175.800 0.180 0.000 1.087 161 F CA 2.090 60.186 58.000 0.160 0.000 1.274 161 F CB -0.310 38.788 39.000 0.164 0.000 1.009 161 F HN 0.120 nan 8.300 nan 0.000 0.485 162 N N -0.160 118.705 118.700 0.276 0.000 2.354 162 N HA -0.155 4.573 4.740 -0.019 0.000 0.179 162 N C 2.116 177.706 175.510 0.134 0.000 1.021 162 N CA 0.197 53.362 53.050 0.190 0.000 0.887 162 N CB -0.180 38.460 38.487 0.255 0.000 0.974 162 N HN 0.254 nan 8.380 nan 0.000 0.437 163 R N 0.885 121.467 120.500 0.137 0.000 2.097 163 R HA -0.100 4.229 4.340 -0.019 0.000 0.236 163 R C 2.197 178.559 176.300 0.103 0.000 1.135 163 R CA 1.319 57.503 56.100 0.141 0.000 0.934 163 R CB -0.770 29.605 30.300 0.126 0.000 0.846 163 R HN 0.153 nan 8.270 nan 0.000 0.431 164 V N 1.433 121.383 119.914 0.061 0.000 2.407 164 V HA -0.238 3.870 4.120 -0.019 0.000 0.248 164 V C 2.136 178.229 176.094 -0.003 0.000 1.055 164 V CA 2.082 64.406 62.300 0.040 0.000 1.049 164 V CB -0.589 31.287 31.823 0.089 0.000 0.662 164 V HN 0.355 nan 8.190 nan 0.000 0.455 165 D N -0.563 119.801 120.400 -0.060 0.000 2.104 165 D HA -0.267 4.362 4.640 -0.019 0.000 0.194 165 D C 2.017 178.407 176.300 0.150 0.000 0.994 165 D CA 1.584 55.595 54.000 0.018 0.000 0.830 165 D CB -0.282 40.493 40.800 -0.043 0.000 0.959 165 D HN 0.506 nan 8.370 nan 0.000 0.452 166 Y N 0.530 120.836 120.300 0.010 0.000 2.293 166 Y HA -0.054 4.485 4.550 -0.019 0.000 0.291 166 Y C 2.289 178.162 175.900 -0.045 0.000 1.137 166 Y CA 1.789 59.890 58.100 0.001 0.000 1.202 166 Y CB -0.738 37.715 38.460 -0.013 0.000 0.990 166 Y HN -0.026 nan 8.280 nan 0.000 0.537 167 T N -1.023 113.420 114.554 -0.185 0.000 3.035 167 T HA -0.072 4.266 4.350 -0.019 0.000 0.268 167 T C 1.573 176.165 174.700 -0.180 0.000 1.109 167 T CA 1.785 63.712 62.100 -0.288 0.000 1.119 167 T CB -0.191 68.487 68.868 -0.317 0.000 0.900 167 T HN 0.504 nan 8.240 nan 0.000 0.503 168 T N 0.856 115.311 114.554 -0.166 0.000 2.939 168 T HA 0.272 4.610 4.350 -0.019 0.000 0.254 168 T C 2.336 176.829 174.700 -0.345 0.000 1.041 168 T CA 0.733 62.657 62.100 -0.292 0.000 1.142 168 T CB -0.488 68.006 68.868 -0.624 0.000 0.874 168 T HN 0.362 nan 8.240 nan 0.000 0.452 169 A N 1.554 124.270 122.820 -0.173 0.000 1.883 169 A HA -0.077 4.232 4.320 -0.019 0.000 0.217 169 A C 2.556 180.022 177.584 -0.197 0.000 1.186 169 A CA 1.496 53.505 52.037 -0.046 0.000 0.624 169 A CB -1.261 17.815 19.000 0.128 0.000 0.822 169 A HN 0.309 nan 8.150 nan 0.000 0.444 170 V N 0.034 119.727 119.914 -0.367 0.000 2.252 170 V HA -0.272 3.836 4.120 -0.019 0.000 0.249 170 V C 2.847 178.658 176.094 -0.471 0.000 1.056 170 V CA 2.208 64.187 62.300 -0.534 0.000 1.022 170 V CB -1.617 29.769 31.823 -0.729 0.000 0.641 170 V HN 0.642 nan 8.190 nan 0.000 0.445 171 G N -1.149 107.532 108.800 -0.199 0.000 2.476 171 G HA2 -0.314 3.635 3.960 -0.019 0.000 0.218 171 G HA3 -0.314 3.635 3.960 -0.019 0.000 0.218 171 G C 1.469 176.373 174.900 0.007 0.000 1.164 171 G CA 0.818 45.959 45.100 0.069 0.000 0.768 171 G HN 0.448 nan 8.290 nan 0.000 0.560 172 Q N -0.267 119.483 119.800 -0.084 0.000 2.181 172 Q HA -0.077 4.251 4.340 -0.019 0.000 0.205 172 Q C 2.586 178.572 176.000 -0.024 0.000 0.980 172 Q CA 1.131 56.907 55.803 -0.044 0.000 0.862 172 Q CB -0.438 28.270 28.738 -0.050 0.000 0.905 172 Q HN 0.576 nan 8.270 nan 0.000 0.429 173 L N -1.186 119.971 121.223 -0.110 0.000 2.109 173 L HA -0.104 4.224 4.340 -0.019 0.000 0.207 173 L C 2.025 178.880 176.870 -0.024 0.000 1.086 173 L CA 1.368 56.145 54.840 -0.105 0.000 0.760 173 L CB -0.555 41.377 42.059 -0.213 0.000 0.910 173 L HN 0.111 nan 8.230 nan 0.000 0.437 174 Y N 0.045 120.345 120.300 -0.001 0.000 2.128 174 Y HA -0.314 4.223 4.550 -0.020 0.000 0.284 174 Y C 2.673 178.589 175.900 0.027 0.000 1.154 174 Y CA 1.397 59.507 58.100 0.017 0.000 1.149 174 Y CB -0.400 38.071 38.460 0.018 0.000 0.976 174 Y HN 0.400 nan 8.280 nan 0.000 0.505 175 D N 0.210 120.720 120.400 0.183 0.000 2.087 175 D HA -0.171 4.457 4.640 -0.019 0.000 0.192 175 D C 1.973 178.329 176.300 0.094 0.000 0.993 175 D CA 1.842 55.904 54.000 0.103 0.000 0.828 175 D CB -0.090 40.757 40.800 0.078 0.000 0.968 175 D HN 0.169 nan 8.370 nan 0.000 0.448 176 V N 0.432 120.408 119.914 0.104 0.000 3.078 176 V HA -0.111 3.997 4.120 -0.019 0.000 0.265 176 V C 1.823 178.047 176.094 0.217 0.000 1.122 176 V CA 1.860 64.234 62.300 0.123 0.000 1.141 176 V CB -0.421 31.464 31.823 0.103 0.000 0.735 176 V HN 0.429 nan 8.190 nan 0.000 0.498 177 T N -3.279 111.414 114.554 0.231 0.000 3.331 177 T HA 0.152 4.490 4.350 -0.019 0.000 0.282 177 T C 0.932 175.808 174.700 0.292 0.000 1.010 177 T CA 0.394 62.721 62.100 0.378 0.000 0.928 177 T CB 0.178 69.218 68.868 0.287 0.000 1.154 177 T HN 0.441 nan 8.240 nan 0.000 0.516 178 S N -0.093 115.690 115.700 0.140 0.000 2.557 178 S HA 0.295 4.753 4.470 -0.019 0.000 0.223 178 S C 1.252 175.901 174.600 0.083 0.000 0.969 178 S CA -0.561 57.704 58.200 0.109 0.000 0.927 178 S CB -0.278 62.932 63.200 0.017 0.000 0.806 178 S HN 0.335 nan 8.310 nan 0.000 0.489 179 M N 1.151 120.600 119.600 -0.252 0.000 2.541 179 M HA 0.418 4.887 4.480 -0.019 0.000 0.252 179 M C -0.791 175.090 176.300 -0.697 0.000 1.125 179 M CA 0.497 55.434 55.300 -0.605 0.000 1.091 179 M CB -0.152 31.758 32.600 -1.150 0.000 1.420 179 M HN 0.412 nan 8.290 nan 0.000 0.486 180 F N -2.769 117.232 119.950 0.086 0.000 2.664 180 F HA 0.378 4.893 4.527 -0.020 0.000 0.317 180 F C -0.204 175.637 175.800 0.069 0.000 1.108 180 F CA -2.452 55.577 58.000 0.048 0.000 0.957 180 F CB 0.253 39.273 39.000 0.034 0.000 1.365 180 F HN -0.281 nan 8.300 nan 0.000 0.475 181 D N 0.651 121.208 120.400 0.263 0.000 2.339 181 D HA 0.105 4.734 4.640 -0.019 0.000 0.256 181 D C 0.647 177.039 176.300 0.154 0.000 1.214 181 D CA 0.237 54.341 54.000 0.173 0.000 0.877 181 D CB 1.382 42.255 40.800 0.123 0.000 1.111 181 D HN 0.595 nan 8.370 nan 0.000 0.478 182 S N 3.741 119.530 115.700 0.148 0.000 2.402 182 S HA -0.232 4.226 4.470 -0.019 0.000 0.233 182 S C 1.533 176.183 174.600 0.084 0.000 1.030 182 S CA 1.293 59.566 58.200 0.122 0.000 1.003 182 S CB -0.308 62.964 63.200 0.120 0.000 0.813 182 S HN 0.658 nan 8.310 nan 0.000 0.477 183 N N 0.956 119.702 118.700 0.077 0.000 2.104 183 N HA -0.067 4.661 4.740 -0.019 0.000 0.190 183 N C 0.687 176.223 175.510 0.043 0.000 1.024 183 N CA 0.777 53.860 53.050 0.056 0.000 0.853 183 N CB -0.024 38.495 38.487 0.053 0.000 1.008 183 N HN 0.200 nan 8.380 nan 0.000 0.424 184 K N 1.198 121.626 120.400 0.048 0.000 3.129 184 K HA 0.201 4.510 4.320 -0.019 0.000 0.241 184 K C -0.778 175.822 176.600 0.001 0.000 1.239 184 K CA 0.022 56.325 56.287 0.027 0.000 1.239 184 K CB 0.104 32.626 32.500 0.036 0.000 1.347 184 K HN 0.243 nan 8.250 nan 0.000 0.435 185 L N 2.011 123.233 121.223 -0.001 0.000 2.313 185 L HA 0.205 4.533 4.340 -0.019 0.000 0.273 185 L C -1.052 175.799 176.870 -0.032 0.000 1.028 185 L CA -0.418 54.403 54.840 -0.032 0.000 0.871 185 L CB 0.660 42.720 42.059 0.001 0.000 1.242 185 L HN 0.199 nan 8.230 nan 0.000 0.434 186 D N 4.834 125.203 120.400 -0.052 0.000 2.452 186 D HA 0.274 4.902 4.640 -0.019 0.000 0.226 186 D C -1.916 174.354 176.300 -0.050 0.000 1.366 186 D CA -1.258 52.719 54.000 -0.038 0.000 0.986 186 D CB 1.983 42.770 40.800 -0.022 0.000 1.420 186 D HN 0.009 nan 8.370 nan 0.000 0.583 187 P HA -0.192 nan 4.420 nan 0.000 0.221 187 P C 0.395 177.670 177.300 -0.043 0.000 1.153 187 P CA 1.153 64.223 63.100 -0.050 0.000 0.858 187 P CB 0.232 31.912 31.700 -0.034 0.000 0.783 188 D N -1.141 119.239 120.400 -0.033 0.000 2.349 188 D HA 0.027 4.655 4.640 -0.019 0.000 0.224 188 D C 0.739 177.024 176.300 -0.026 0.000 1.029 188 D CA 0.539 54.523 54.000 -0.025 0.000 0.879 188 D CB 0.354 41.144 40.800 -0.017 0.000 0.906 188 D HN 0.182 nan 8.370 nan 0.000 0.528 189 V N -1.987 117.907 119.914 -0.035 0.000 2.914 189 V HA 0.409 4.517 4.120 -0.019 0.000 0.314 189 V C 0.280 176.349 176.094 -0.042 0.000 1.084 189 V CA -1.290 60.992 62.300 -0.030 0.000 0.963 189 V CB 1.889 33.698 31.823 -0.022 0.000 1.025 189 V HN -0.164 nan 8.190 nan 0.000 0.432 190 S N 1.209 116.891 115.700 -0.031 0.000 2.552 190 S HA 0.063 4.521 4.470 -0.019 0.000 0.289 190 S C 0.137 174.707 174.600 -0.051 0.000 1.304 190 S CA 0.046 58.225 58.200 -0.035 0.000 1.063 190 S CB 0.194 63.387 63.200 -0.013 0.000 0.848 190 S HN 0.857 nan 8.310 nan 0.000 0.499 191 Q N 4.525 124.273 119.800 -0.086 0.000 2.472 191 Q HA 0.313 4.641 4.340 -0.019 0.000 0.227 191 Q C -2.142 173.865 176.000 0.011 0.000 1.156 191 Q CA -1.615 54.091 55.803 -0.161 0.000 0.924 191 Q CB 0.531 29.049 28.738 -0.367 0.000 1.354 191 Q HN 0.504 nan 8.270 nan 0.000 0.525 192 P HA 0.193 nan 4.420 nan 0.000 0.300 192 P C -0.597 176.848 177.300 0.242 0.000 1.326 192 P CA -0.523 62.663 63.100 0.143 0.000 0.844 192 P CB 1.723 33.469 31.700 0.077 0.000 0.992 193 T N 1.860 116.525 114.554 0.184 0.000 2.940 193 T HA 0.078 4.416 4.350 -0.019 0.000 0.309 193 T C 0.528 175.219 174.700 -0.014 0.000 1.056 193 T CA 0.697 62.831 62.100 0.057 0.000 1.137 193 T CB -0.085 68.714 68.868 -0.116 0.000 0.976 193 T HN 0.431 nan 8.240 nan 0.000 0.547 194 T N 2.065 116.576 114.554 -0.072 0.000 2.937 194 T HA 0.129 4.468 4.350 -0.019 0.000 0.316 194 T C 1.552 176.144 174.700 -0.180 0.000 1.079 194 T CA 0.460 62.510 62.100 -0.084 0.000 1.131 194 T CB 0.332 69.150 68.868 -0.084 0.000 1.000 194 T HN 0.840 nan 8.240 nan 0.000 0.549 195 T N -0.496 114.061 114.554 0.006 0.000 2.971 195 T HA 0.101 4.439 4.350 -0.019 0.000 0.252 195 T C 1.201 176.126 174.700 0.375 0.000 1.022 195 T CA 0.450 62.648 62.100 0.164 0.000 0.980 195 T CB 0.088 69.028 68.868 0.119 0.000 1.044 195 T HN 0.665 nan 8.240 nan 0.000 0.501 196 D N 1.112 121.669 120.400 0.262 0.000 2.346 196 D HA 0.045 4.673 4.640 -0.019 0.000 0.206 196 D C 0.795 177.302 176.300 0.346 0.000 1.001 196 D CA -0.446 53.699 54.000 0.241 0.000 0.871 196 D CB -1.035 39.842 40.800 0.128 0.000 0.943 196 D HN 0.501 nan 8.370 nan 0.000 0.518 197 F N -0.734 119.157 119.950 -0.098 0.000 3.100 197 F HA -0.314 4.199 4.527 -0.023 0.000 0.283 197 F C 1.828 177.587 175.800 -0.069 0.000 0.900 197 F CA -0.114 57.738 58.000 -0.248 0.000 1.010 197 F CB -1.736 37.005 39.000 -0.431 0.000 1.029 197 F HN 0.174 nan 8.300 nan 0.000 0.637 198 A N 0.007 122.930 122.820 0.171 0.000 1.940 198 A HA -0.208 4.100 4.320 -0.019 0.000 0.219 198 A C 2.037 179.747 177.584 0.210 0.000 1.176 198 A CA 1.878 54.010 52.037 0.158 0.000 0.631 198 A CB -0.286 18.786 19.000 0.119 0.000 0.814 198 A HN 0.494 nan 8.150 nan 0.000 0.446 199 E N -0.783 119.578 120.200 0.269 0.000 2.515 199 E HA -0.064 4.275 4.350 -0.019 0.000 0.201 199 E C -0.553 176.299 176.600 0.420 0.000 1.071 199 E CA 0.195 56.777 56.400 0.303 0.000 0.880 199 E CB -0.210 29.663 29.700 0.287 0.000 0.828 199 E HN 0.584 nan 8.360 nan 0.000 0.540 200 F N 1.987 122.013 119.950 0.127 0.000 2.626 200 F HA 0.088 4.603 4.527 -0.021 0.000 0.353 200 F C 0.874 176.712 175.800 0.063 0.000 1.230 200 F CA -0.518 57.556 58.000 0.124 0.000 1.298 200 F CB -0.490 38.613 39.000 0.170 0.000 1.670 200 F HN -0.278 nan 8.300 nan 0.000 0.633 201 T N -1.887 112.773 114.554 0.176 0.000 2.945 201 T HA 0.345 4.684 4.350 -0.019 0.000 0.286 201 T C 1.015 175.756 174.700 0.069 0.000 1.025 201 T CA -0.815 61.341 62.100 0.093 0.000 1.039 201 T CB 2.002 70.917 68.868 0.078 0.000 1.068 201 T HN 0.176 nan 8.240 nan 0.000 0.497 202 L N 1.768 123.005 121.223 0.022 0.000 2.017 202 L HA -0.034 4.294 4.340 -0.019 0.000 0.208 202 L C 2.588 179.529 176.870 0.118 0.000 1.073 202 L CA 1.961 56.826 54.840 0.042 0.000 0.745 202 L CB -1.677 40.379 42.059 -0.005 0.000 0.894 202 L HN 0.887 nan 8.230 nan 0.000 0.432 203 S N -0.197 115.547 115.700 0.074 0.000 2.374 203 S HA -0.239 4.219 4.470 -0.019 0.000 0.227 203 S C 1.807 176.439 174.600 0.052 0.000 1.037 203 S CA 1.869 60.107 58.200 0.062 0.000 1.024 203 S CB -0.779 62.446 63.200 0.041 0.000 0.861 203 S HN 0.603 nan 8.310 nan 0.000 0.456 204 N N -0.238 118.495 118.700 0.056 0.000 2.216 204 N HA -0.097 4.631 4.740 -0.019 0.000 0.183 204 N C 1.710 177.232 175.510 0.019 0.000 1.017 204 N CA 1.025 54.085 53.050 0.017 0.000 0.861 204 N CB -0.209 38.303 38.487 0.040 0.000 0.986 204 N HN 0.411 nan 8.380 nan 0.000 0.428 205 Y N 2.604 122.883 120.300 -0.036 0.000 2.053 205 Y HA -0.279 4.258 4.550 -0.020 0.000 0.277 205 Y C 2.217 178.128 175.900 0.019 0.000 1.159 205 Y CA 1.717 59.805 58.100 -0.020 0.000 1.125 205 Y CB -0.217 38.240 38.460 -0.006 0.000 0.969 205 Y HN -0.125 nan 8.280 nan 0.000 0.492 206 K N -0.234 120.239 120.400 0.122 0.000 2.052 206 K HA -0.337 3.972 4.320 -0.019 0.000 0.215 206 K C 2.384 178.940 176.600 -0.074 0.000 1.053 206 K CA 2.246 58.566 56.287 0.055 0.000 0.934 206 K CB -0.378 32.180 32.500 0.097 0.000 0.717 206 K HN 0.363 nan 8.250 nan 0.000 0.450 207 R N 1.406 121.857 120.500 -0.081 0.000 2.092 207 R HA -0.064 4.265 4.340 -0.019 0.000 0.231 207 R C 2.372 178.651 176.300 -0.035 0.000 1.119 207 R CA 1.240 57.291 56.100 -0.082 0.000 0.970 207 R CB -0.225 29.969 30.300 -0.176 0.000 0.864 207 R HN 0.374 nan 8.270 nan 0.000 0.440 208 I N -0.961 119.536 120.570 -0.121 0.000 3.001 208 I HA -0.075 4.083 4.170 -0.019 0.000 0.268 208 I C 0.984 177.096 176.117 -0.009 0.000 1.267 208 I CA 0.930 62.237 61.300 0.013 0.000 1.472 208 I CB 0.271 38.259 38.000 -0.020 0.000 1.089 208 I HN 0.023 nan 8.210 nan 0.000 0.468 209 V N 1.251 121.078 119.914 -0.144 0.000 2.922 209 V HA -0.077 4.031 4.120 -0.019 0.000 0.242 209 V C 2.464 178.559 176.094 0.002 0.000 1.094 209 V CA 1.128 63.359 62.300 -0.116 0.000 1.106 209 V CB -0.183 31.458 31.823 -0.303 0.000 0.799 209 V HN 0.382 nan 8.190 nan 0.000 0.474 210 K N -0.116 120.254 120.400 -0.051 0.000 2.020 210 K HA -0.234 4.074 4.320 -0.019 0.000 0.212 210 K C 2.083 178.697 176.600 0.022 0.000 1.050 210 K CA 2.361 58.580 56.287 -0.113 0.000 0.929 210 K CB -0.311 31.989 32.500 -0.332 0.000 0.714 210 K HN 0.538 nan 8.250 nan 0.000 0.443 211 Y N 0.456 120.903 120.300 0.244 0.000 2.365 211 Y HA -0.057 4.481 4.550 -0.020 0.000 0.293 211 Y C 2.296 178.297 175.900 0.167 0.000 1.119 211 Y CA 1.187 59.425 58.100 0.229 0.000 1.203 211 Y CB 0.096 38.654 38.460 0.163 0.000 1.026 211 Y HN 0.157 nan 8.280 nan 0.000 0.549 212 K N -0.852 119.719 120.400 0.286 0.000 2.305 212 K HA 0.026 4.334 4.320 -0.019 0.000 0.199 212 K C 0.682 177.451 176.600 0.282 0.000 1.047 212 K CA 1.724 58.123 56.287 0.187 0.000 0.976 212 K CB 0.055 32.636 32.500 0.134 0.000 0.765 212 K HN 0.085 nan 8.250 nan 0.000 0.474 213 T N -0.981 113.734 114.554 0.270 0.000 3.074 213 T HA 0.267 4.606 4.350 -0.019 0.000 0.258 213 T C 1.428 176.149 174.700 0.034 0.000 0.891 213 T CA 0.183 62.403 62.100 0.200 0.000 0.867 213 T CB 0.606 69.597 68.868 0.204 0.000 1.261 213 T HN 0.275 nan 8.240 nan 0.000 0.537 214 A N 0.357 123.246 122.820 0.115 0.000 1.898 214 A HA 0.121 4.429 4.320 -0.019 0.000 0.214 214 A C 1.810 179.399 177.584 0.009 0.000 1.183 214 A CA 1.146 53.215 52.037 0.054 0.000 0.622 214 A CB -0.848 18.126 19.000 -0.043 0.000 0.824 214 A HN 0.481 nan 8.150 nan 0.000 0.444 215 Y N -0.871 119.464 120.300 0.059 0.000 2.181 215 Y HA -0.277 4.261 4.550 -0.020 0.000 0.288 215 Y C 2.381 178.342 175.900 0.102 0.000 1.146 215 Y CA 2.319 60.471 58.100 0.088 0.000 1.164 215 Y CB -0.392 38.143 38.460 0.125 0.000 0.982 215 Y HN 0.677 nan 8.280 nan 0.000 0.515 216 Y N -2.958 117.424 120.300 0.138 0.000 2.503 216 Y HA 0.141 4.679 4.550 -0.020 0.000 0.277 216 Y C 2.012 177.886 175.900 -0.042 0.000 1.102 216 Y CA 0.844 58.975 58.100 0.051 0.000 1.261 216 Y CB -0.871 37.609 38.460 0.035 0.000 1.096 216 Y HN -0.186 nan 8.280 nan 0.000 0.546 217 T N -0.214 113.861 114.554 -0.798 0.000 2.809 217 T HA -0.056 4.283 4.350 -0.019 0.000 0.260 217 T C 1.022 175.238 174.700 -0.806 0.000 1.039 217 T CA 1.984 63.505 62.100 -0.965 0.000 1.141 217 T CB -0.379 67.794 68.868 -1.159 0.000 0.869 217 T HN 0.472 nan 8.240 nan 0.000 0.437 218 Y N -0.538 119.591 120.300 -0.285 0.000 2.581 218 Y HA 0.432 4.970 4.550 -0.020 0.000 0.271 218 Y C 1.981 177.811 175.900 -0.117 0.000 1.100 218 Y CA -0.209 57.776 58.100 -0.192 0.000 1.281 218 Y CB 0.307 38.658 38.460 -0.183 0.000 1.237 218 Y HN 0.030 nan 8.280 nan 0.000 0.514 219 L N -0.509 120.731 121.223 0.029 0.000 2.145 219 L HA -0.089 4.240 4.340 -0.019 0.000 0.201 219 L C 2.128 179.050 176.870 0.087 0.000 1.075 219 L CA 1.041 55.904 54.840 0.038 0.000 0.773 219 L CB -0.447 41.591 42.059 -0.035 0.000 0.936 219 L HN 0.295 nan 8.230 nan 0.000 0.451 220 L N 1.192 122.482 121.223 0.113 0.000 1.990 220 L HA -0.124 4.204 4.340 -0.019 0.000 0.213 220 L C -0.630 176.309 176.870 0.115 0.000 1.072 220 L CA 2.206 57.132 54.840 0.145 0.000 0.755 220 L CB -1.807 40.359 42.059 0.179 0.000 0.889 220 L HN 0.073 nan 8.230 nan 0.000 0.432 221 P HA -0.198 nan 4.420 nan 0.000 0.215 221 P C 2.148 179.478 177.300 0.050 0.000 1.157 221 P CA 1.599 64.716 63.100 0.028 0.000 0.874 221 P CB -0.054 31.609 31.700 -0.062 0.000 0.790 222 L N -1.111 120.157 121.223 0.074 0.000 1.955 222 L HA -0.178 4.150 4.340 -0.019 0.000 0.213 222 L C 2.430 179.403 176.870 0.171 0.000 1.072 222 L CA 1.705 56.643 54.840 0.164 0.000 0.755 222 L CB -1.452 40.732 42.059 0.209 0.000 0.888 222 L HN -0.141 nan 8.230 nan 0.000 0.432 223 V N -0.419 119.572 119.914 0.128 0.000 2.380 223 V HA -0.361 3.747 4.120 -0.019 0.000 0.251 223 V C 2.497 178.603 176.094 0.019 0.000 1.063 223 V CA 1.981 64.322 62.300 0.068 0.000 1.055 223 V CB -0.363 31.508 31.823 0.081 0.000 0.657 223 V HN 0.391 nan 8.190 nan 0.000 0.455 224 M N -0.157 119.469 119.600 0.044 0.000 2.117 224 M HA -0.096 4.372 4.480 -0.019 0.000 0.262 224 M C 2.143 178.401 176.300 -0.070 0.000 1.065 224 M CA 2.118 57.410 55.300 -0.013 0.000 1.114 224 M CB -0.783 31.848 32.600 0.052 0.000 1.361 224 M HN 0.444 nan 8.290 nan 0.000 0.408 225 G N 0.282 109.078 108.800 -0.006 0.000 2.491 225 G HA2 -0.245 3.704 3.960 -0.019 0.000 0.218 225 G HA3 -0.245 3.704 3.960 -0.019 0.000 0.218 225 G C 1.399 176.272 174.900 -0.045 0.000 1.180 225 G CA 1.120 46.220 45.100 0.001 0.000 0.774 225 G HN 0.406 nan 8.290 nan 0.000 0.562 226 L N 0.280 121.472 121.223 -0.053 0.000 1.970 226 L HA -0.111 4.218 4.340 -0.019 0.000 0.212 226 L C 2.983 179.742 176.870 -0.185 0.000 1.071 226 L CA 1.065 55.817 54.840 -0.147 0.000 0.751 226 L CB -0.564 41.360 42.059 -0.225 0.000 0.889 226 L HN 0.199 nan 8.230 nan 0.000 0.432 227 I N -0.673 119.762 120.570 -0.225 0.000 2.151 227 I HA -0.295 3.864 4.170 -0.019 0.000 0.243 227 I C 2.587 178.354 176.117 -0.583 0.000 1.080 227 I CA 1.387 62.474 61.300 -0.355 0.000 1.339 227 I CB -0.502 37.261 38.000 -0.394 0.000 1.039 227 I HN 0.110 nan 8.210 nan 0.000 0.409 228 V N 1.137 120.709 119.914 -0.569 0.000 2.626 228 V HA -0.181 3.927 4.120 -0.019 0.000 0.252 228 V C 2.027 177.992 176.094 -0.216 0.000 1.067 228 V CA 2.127 64.088 62.300 -0.564 0.000 1.081 228 V CB -0.248 31.381 31.823 -0.324 0.000 0.686 228 V HN 0.518 nan 8.190 nan 0.000 0.468 229 S N -0.792 114.817 115.700 -0.151 0.000 2.572 229 S HA 0.159 4.617 4.470 -0.019 0.000 0.228 229 S C 0.395 174.959 174.600 -0.059 0.000 0.963 229 S CA -0.049 58.114 58.200 -0.061 0.000 0.939 229 S CB -0.160 63.018 63.200 -0.036 0.000 0.804 229 S HN 0.771 nan 8.310 nan 0.000 0.480 230 E N 0.494 120.637 120.200 -0.095 0.000 2.199 230 E HA -0.262 4.076 4.350 -0.019 0.000 0.208 230 E C 0.578 177.138 176.600 -0.067 0.000 1.310 230 E CA 0.455 56.818 56.400 -0.063 0.000 0.709 230 E CB -1.963 27.744 29.700 0.010 0.000 1.127 230 E HN 0.714 nan 8.360 nan 0.000 0.354 231 A N 0.183 122.940 122.820 -0.106 0.000 2.508 231 A HA 0.286 4.595 4.320 -0.019 0.000 0.250 231 A C 1.711 179.188 177.584 -0.179 0.000 1.208 231 A CA 0.196 52.159 52.037 -0.122 0.000 0.960 231 A CB 0.010 18.938 19.000 -0.121 0.000 1.099 231 A HN 0.392 nan 8.150 nan 0.000 0.542 232 L N -1.481 119.635 121.223 -0.179 0.000 2.079 232 L HA -0.004 4.324 4.340 -0.019 0.000 0.210 232 L C -0.532 176.241 176.870 -0.162 0.000 1.081 232 L CA 1.676 56.392 54.840 -0.206 0.000 0.752 232 L CB -2.022 39.949 42.059 -0.147 0.000 0.896 232 L HN 0.130 nan 8.230 nan 0.000 0.433 233 P HA -0.163 nan 4.420 nan 0.000 0.218 233 P C 1.729 178.975 177.300 -0.089 0.000 1.149 233 P CA 2.156 65.208 63.100 -0.079 0.000 0.817 233 P CB -0.324 31.345 31.700 -0.051 0.000 0.785 234 T N -1.967 112.523 114.554 -0.106 0.000 3.025 234 T HA -0.015 4.324 4.350 -0.019 0.000 0.270 234 T C 0.866 175.498 174.700 -0.113 0.000 1.126 234 T CA 0.589 62.632 62.100 -0.095 0.000 1.105 234 T CB -1.272 67.539 68.868 -0.094 0.000 0.884 234 T HN 0.064 nan 8.240 nan 0.000 0.522 235 V N -1.636 118.176 119.914 -0.170 0.000 2.815 235 V HA 0.582 4.691 4.120 -0.019 0.000 0.314 235 V C -0.631 175.408 176.094 -0.092 0.000 1.064 235 V CA -1.463 60.739 62.300 -0.163 0.000 0.952 235 V CB 1.781 33.360 31.823 -0.407 0.000 1.020 235 V HN 0.064 nan 8.190 nan 0.000 0.439 236 D N 3.204 123.586 120.400 -0.030 0.000 2.342 236 D HA 0.131 4.759 4.640 -0.019 0.000 0.260 236 D C 0.665 176.967 176.300 0.003 0.000 1.278 236 D CA -0.021 53.973 54.000 -0.011 0.000 0.910 236 D CB 1.319 42.120 40.800 0.001 0.000 1.079 236 D HN 0.715 nan 8.370 nan 0.000 0.496 237 M N 3.859 123.453 119.600 -0.009 0.000 2.086 237 M HA 0.025 4.494 4.480 -0.019 0.000 0.261 237 M C 1.985 178.294 176.300 0.015 0.000 1.067 237 M CA 1.835 57.139 55.300 0.007 0.000 1.116 237 M CB -0.818 31.784 32.600 0.004 0.000 1.348 237 M HN 0.439 nan 8.290 nan 0.000 0.407 238 G N -0.992 107.812 108.800 0.006 0.000 2.503 238 G HA2 -0.203 3.745 3.960 -0.019 0.000 0.221 238 G HA3 -0.203 3.745 3.960 -0.019 0.000 0.221 238 G C 1.433 176.325 174.900 -0.014 0.000 1.131 238 G CA 1.368 46.468 45.100 -0.001 0.000 0.756 238 G HN 0.433 nan 8.290 nan 0.000 0.572 239 V N 0.387 120.295 119.914 -0.009 0.000 2.649 239 V HA -0.072 4.037 4.120 -0.019 0.000 0.248 239 V C 3.045 179.127 176.094 -0.020 0.000 1.054 239 V CA 2.071 64.356 62.300 -0.024 0.000 1.073 239 V CB -0.245 31.567 31.823 -0.018 0.000 0.699 239 V HN 0.387 nan 8.190 nan 0.000 0.463 240 T N -0.107 114.467 114.554 0.033 0.000 2.777 240 T HA -0.151 4.187 4.350 -0.019 0.000 0.266 240 T C 1.734 176.432 174.700 -0.004 0.000 1.040 240 T CA 1.447 63.592 62.100 0.075 0.000 1.141 240 T CB -0.157 68.837 68.868 0.210 0.000 0.868 240 T HN 0.583 nan 8.240 nan 0.000 0.444 241 E N 1.071 121.257 120.200 -0.022 0.000 2.150 241 E HA -0.105 4.233 4.350 -0.019 0.000 0.193 241 E C 2.251 178.776 176.600 -0.126 0.000 0.985 241 E CA 0.665 57.015 56.400 -0.084 0.000 0.814 241 E CB -0.094 29.570 29.700 -0.060 0.000 0.752 241 E HN 0.589 nan 8.360 nan 0.000 0.466 242 E N 0.787 120.927 120.200 -0.100 0.000 2.033 242 E HA -0.224 4.114 4.350 -0.019 0.000 0.199 242 E C 2.245 178.741 176.600 -0.173 0.000 1.011 242 E CA 1.566 57.892 56.400 -0.123 0.000 0.815 242 E CB -0.191 29.445 29.700 -0.107 0.000 0.755 242 E HN 0.216 nan 8.360 nan 0.000 0.451 243 L N -0.790 120.317 121.223 -0.192 0.000 2.156 243 L HA 0.115 4.444 4.340 -0.019 0.000 0.208 243 L C 2.294 179.004 176.870 -0.266 0.000 1.095 243 L CA 1.535 56.213 54.840 -0.270 0.000 0.770 243 L CB -0.813 41.066 42.059 -0.300 0.000 0.914 243 L HN -0.080 nan 8.230 nan 0.000 0.439 244 A N 0.414 123.119 122.820 -0.191 0.000 1.883 244 A HA -0.156 4.152 4.320 -0.019 0.000 0.217 244 A C 2.307 179.761 177.584 -0.217 0.000 1.186 244 A CA 2.312 54.252 52.037 -0.160 0.000 0.624 244 A CB -0.540 18.389 19.000 -0.118 0.000 0.822 244 A HN 0.418 nan 8.150 nan 0.000 0.444 245 M N -1.152 118.305 119.600 -0.237 0.000 2.132 245 M HA -0.051 4.417 4.480 -0.019 0.000 0.263 245 M C 2.089 178.290 176.300 -0.164 0.000 1.065 245 M CA 1.042 56.212 55.300 -0.218 0.000 1.122 245 M CB -1.537 30.938 32.600 -0.207 0.000 1.365 245 M HN 0.350 nan 8.290 nan 0.000 0.411 246 L N 0.563 121.667 121.223 -0.199 0.000 1.970 246 L HA -0.151 4.177 4.340 -0.019 0.000 0.212 246 L C 2.394 179.134 176.870 -0.217 0.000 1.071 246 L CA 1.969 56.683 54.840 -0.209 0.000 0.751 246 L CB -0.970 40.904 42.059 -0.308 0.000 0.889 246 L HN 0.305 nan 8.230 nan 0.000 0.432 247 M N -1.719 117.661 119.600 -0.367 0.000 2.175 247 M HA -0.090 4.379 4.480 -0.019 0.000 0.264 247 M C 2.098 178.126 176.300 -0.453 0.000 1.063 247 M CA 1.523 56.545 55.300 -0.463 0.000 1.119 247 M CB -0.977 31.146 32.600 -0.794 0.000 1.377 247 M HN 0.389 nan 8.290 nan 0.000 0.415 248 G N 0.013 108.589 108.800 -0.373 0.000 2.408 248 G HA2 -0.201 3.747 3.960 -0.019 0.000 0.217 248 G HA3 -0.201 3.747 3.960 -0.019 0.000 0.217 248 G C 1.403 176.413 174.900 0.183 0.000 1.150 248 G CA 0.617 45.748 45.100 0.052 0.000 0.776 248 G HN 0.526 nan 8.290 nan 0.000 0.542 249 E N -0.579 119.701 120.200 0.133 0.000 2.047 249 E HA -0.191 4.147 4.350 -0.019 0.000 0.191 249 E C 2.046 178.851 176.600 0.343 0.000 0.987 249 E CA 0.792 57.322 56.400 0.217 0.000 0.799 249 E CB -0.285 29.543 29.700 0.214 0.000 0.752 249 E HN 0.475 nan 8.360 nan 0.000 0.449 250 Y N 0.382 120.820 120.300 0.231 0.000 2.128 250 Y HA -0.276 4.263 4.550 -0.018 0.000 0.284 250 Y C 1.983 178.058 175.900 0.291 0.000 1.154 250 Y CA 2.054 60.322 58.100 0.280 0.000 1.149 250 Y CB -0.690 37.848 38.460 0.130 0.000 0.976 250 Y HN 0.158 nan 8.280 nan 0.000 0.505 251 F N 0.848 120.870 119.950 0.120 0.000 2.126 251 F HA -0.269 4.247 4.527 -0.019 0.000 0.299 251 F C 2.459 178.290 175.800 0.052 0.000 1.096 251 F CA 2.250 60.306 58.000 0.094 0.000 1.255 251 F CB -0.497 38.718 39.000 0.359 0.000 0.997 251 F HN 0.188 nan 8.300 nan 0.000 0.479 252 Q N 0.355 120.325 119.800 0.283 0.000 2.016 252 Q HA -0.126 4.203 4.340 -0.019 0.000 0.200 252 Q C 2.243 178.299 176.000 0.094 0.000 0.978 252 Q CA 2.296 58.212 55.803 0.188 0.000 0.833 252 Q CB -0.914 27.960 28.738 0.225 0.000 0.895 252 Q HN 0.304 nan 8.270 nan 0.000 0.427 253 V N 0.928 120.916 119.914 0.124 0.000 2.250 253 V HA -0.404 3.704 4.120 -0.019 0.000 0.253 253 V C 2.415 178.411 176.094 -0.163 0.000 1.065 253 V CA 2.476 64.751 62.300 -0.041 0.000 1.039 253 V CB -0.682 30.964 31.823 -0.294 0.000 0.647 253 V HN 0.517 nan 8.190 nan 0.000 0.446 254 Q N -0.891 118.771 119.800 -0.229 0.000 2.077 254 Q HA -0.324 4.004 4.340 -0.019 0.000 0.206 254 Q C 2.074 177.906 176.000 -0.280 0.000 0.989 254 Q CA 2.468 58.077 55.803 -0.325 0.000 0.853 254 Q CB -0.276 28.192 28.738 -0.449 0.000 0.907 254 Q HN 0.791 nan 8.270 nan 0.000 0.418 255 D N 0.030 120.275 120.400 -0.259 0.000 2.087 255 D HA -0.195 4.434 4.640 -0.019 0.000 0.192 255 D C 1.317 177.593 176.300 -0.041 0.000 0.993 255 D CA 1.673 55.570 54.000 -0.172 0.000 0.828 255 D CB -0.115 40.607 40.800 -0.130 0.000 0.968 255 D HN 0.137 nan 8.370 nan 0.000 0.448 256 D N -0.592 119.833 120.400 0.042 0.000 2.157 256 D HA -0.166 4.463 4.640 -0.019 0.000 0.191 256 D C 2.181 178.559 176.300 0.130 0.000 1.004 256 D CA 0.976 55.060 54.000 0.140 0.000 0.854 256 D CB -0.462 40.488 40.800 0.251 0.000 0.936 256 D HN 0.158 nan 8.370 nan 0.000 0.446 257 V N 0.137 120.063 119.914 0.021 0.000 2.323 257 V HA -0.192 3.916 4.120 -0.019 0.000 0.244 257 V C 2.450 178.594 176.094 0.083 0.000 1.041 257 V CA 1.276 63.586 62.300 0.017 0.000 1.025 257 V CB -0.308 31.280 31.823 -0.392 0.000 0.656 257 V HN 0.213 nan 8.190 nan 0.000 0.451 258 M N -0.279 119.292 119.600 -0.049 0.000 2.108 258 M HA -0.256 4.213 4.480 -0.019 0.000 0.261 258 M C 1.995 178.327 176.300 0.052 0.000 1.066 258 M CA 2.413 57.703 55.300 -0.016 0.000 1.107 258 M CB -0.578 31.971 32.600 -0.085 0.000 1.356 258 M HN 0.395 nan 8.290 nan 0.000 0.406 259 D N -0.663 119.768 120.400 0.053 0.000 2.116 259 D HA -0.234 4.394 4.640 -0.019 0.000 0.193 259 D C 2.010 178.344 176.300 0.057 0.000 0.998 259 D CA 1.543 55.579 54.000 0.060 0.000 0.836 259 D CB 0.033 40.882 40.800 0.083 0.000 0.951 259 D HN 0.435 nan 8.370 nan 0.000 0.449 260 C N -1.334 118.025 119.300 0.099 0.000 2.492 260 C HA 0.118 4.566 4.460 -0.019 0.000 0.279 260 C C 2.036 176.851 174.990 -0.291 0.000 1.335 260 C CA 0.168 59.132 59.018 -0.091 0.000 1.734 260 C CB -1.276 26.427 27.740 -0.062 0.000 2.027 260 C HN 0.380 nan 8.230 nan 0.000 0.496 261 F N 0.122 120.085 119.950 0.022 0.000 2.653 261 F HA 0.202 4.720 4.527 -0.014 0.000 0.288 261 F C 1.354 177.144 175.800 -0.017 0.000 1.121 261 F CA 0.103 58.106 58.000 0.004 0.000 1.384 261 F CB -0.548 38.445 39.000 -0.012 0.000 1.115 261 F HN -0.126 nan 8.300 nan 0.000 0.599 262 T N 4.279 118.909 114.554 0.127 0.000 2.916 262 T HA 0.112 4.451 4.350 -0.019 0.000 0.303 262 T C -2.326 172.390 174.700 0.028 0.000 1.025 262 T CA -1.144 60.988 62.100 0.054 0.000 1.142 262 T CB 0.458 69.335 68.868 0.014 0.000 0.947 262 T HN -0.145 nan 8.240 nan 0.000 0.544 263 P HA 0.151 nan 4.420 nan 0.000 0.268 263 P C -2.208 175.093 177.300 0.002 0.000 1.204 263 P CA -1.565 61.539 63.100 0.007 0.000 0.768 263 P CB 0.426 32.131 31.700 0.007 0.000 0.842 264 P HA -0.205 nan 4.420 nan 0.000 0.217 264 P C 1.208 178.508 177.300 0.000 0.000 1.148 264 P CA 1.567 64.667 63.100 -0.001 0.000 0.828 264 P CB 0.072 31.769 31.700 -0.005 0.000 0.783 265 E N -0.363 119.837 120.200 -0.001 0.000 2.012 265 E HA -0.221 4.118 4.350 -0.019 0.000 0.211 265 E C 2.176 178.775 176.600 -0.001 0.000 1.029 265 E CA 1.302 57.701 56.400 -0.001 0.000 0.867 265 E CB -0.813 28.886 29.700 -0.001 0.000 0.790 265 E HN 0.005 nan 8.360 nan 0.000 0.482 266 R N 0.137 120.635 120.500 -0.002 0.000 2.096 266 R HA -0.135 4.194 4.340 -0.019 0.000 0.240 266 R C 2.288 178.583 176.300 -0.008 0.000 1.139 266 R CA 0.841 56.938 56.100 -0.007 0.000 0.952 266 R CB -1.171 29.124 30.300 -0.009 0.000 0.854 266 R HN 0.196 nan 8.270 nan 0.000 0.436 267 L N -0.447 120.773 121.223 -0.006 0.000 1.971 267 L HA -0.134 4.194 4.340 -0.019 0.000 0.215 267 L C 1.230 178.100 176.870 0.000 0.000 1.072 267 L CA 2.771 57.608 54.840 -0.006 0.000 0.758 267 L CB -1.079 40.980 42.059 0.000 0.000 0.889 267 L HN 0.624 nan 8.230 nan 0.000 0.433 268 G N -1.369 107.435 108.800 0.006 0.000 2.145 268 G HA2 -0.136 3.812 3.960 -0.019 0.000 0.145 268 G HA3 -0.136 3.812 3.960 -0.019 0.000 0.145 268 G C -0.060 174.853 174.900 0.022 0.000 1.017 268 G CA 0.397 45.505 45.100 0.014 0.000 0.682 268 G HN 0.671 nan 8.290 nan 0.000 0.504 269 K N -2.194 118.217 120.400 0.017 0.000 2.999 269 K HA 0.616 4.924 4.320 -0.019 0.000 0.295 269 K C -0.247 176.359 176.600 0.011 0.000 1.082 269 K CA -0.463 55.836 56.287 0.020 0.000 0.816 269 K CB 0.192 32.714 32.500 0.036 0.000 1.492 269 K HN 1.019 nan 8.250 nan 0.000 0.362 270 V N -0.017 119.903 119.914 0.010 0.000 2.881 270 V HA 0.606 4.714 4.120 -0.019 0.000 0.303 270 V C 0.875 176.973 176.094 0.006 0.000 1.070 270 V CA -0.153 62.148 62.300 0.001 0.000 1.074 270 V CB 0.734 32.555 31.823 -0.004 0.000 1.012 270 V HN 0.855 nan 8.190 nan 0.000 0.482 271 G N 1.243 110.040 108.800 -0.005 0.000 2.372 271 G HA2 0.385 4.333 3.960 -0.019 0.000 0.286 271 G HA3 0.385 4.333 3.960 -0.019 0.000 0.286 271 G C 0.621 175.518 174.900 -0.005 0.000 1.153 271 G CA 0.504 45.602 45.100 -0.002 0.000 0.985 271 G HN 1.089 nan 8.290 nan 0.000 0.429 272 T N 1.608 116.169 114.554 0.012 0.000 2.824 272 T HA -0.070 4.268 4.350 -0.019 0.000 0.238 272 T C 1.885 176.578 174.700 -0.010 0.000 1.067 272 T CA 1.605 63.708 62.100 0.006 0.000 1.286 272 T CB -0.442 68.443 68.868 0.029 0.000 0.980 272 T HN 0.384 nan 8.240 nan 0.000 0.414 273 D N 1.065 121.479 120.400 0.023 0.000 7.104 273 D HA -0.228 4.400 4.640 -0.019 0.000 0.271 273 D C 1.834 178.108 176.300 -0.044 0.000 2.027 273 D CA 2.290 56.319 54.000 0.049 0.000 0.665 273 D CB -0.835 40.046 40.800 0.134 0.000 0.492 273 D HN 0.610 nan 8.370 nan 0.000 1.055 274 I N 0.332 120.848 120.570 -0.091 0.000 2.133 274 I HA -0.246 3.912 4.170 -0.019 0.000 0.238 274 I C 2.798 178.625 176.117 -0.484 0.000 1.074 274 I CA 1.134 62.207 61.300 -0.378 0.000 1.342 274 I CB -0.426 37.445 38.000 -0.215 0.000 1.053 274 I HN 0.071 nan 8.210 nan 0.000 0.404 275 Q N 0.816 120.464 119.800 -0.254 0.000 2.029 275 Q HA -0.330 3.998 4.340 -0.019 0.000 0.209 275 Q C 1.938 177.828 176.000 -0.184 0.000 0.999 275 Q CA 2.325 58.013 55.803 -0.192 0.000 0.857 275 Q CB -0.276 28.397 28.738 -0.109 0.000 0.926 275 Q HN 0.486 nan 8.270 nan 0.000 0.415 276 D N -1.075 119.244 120.400 -0.134 0.000 2.263 276 D HA -0.094 4.535 4.640 -0.019 0.000 0.208 276 D C 0.266 176.493 176.300 -0.122 0.000 0.971 276 D CA 0.969 54.916 54.000 -0.088 0.000 0.867 276 D CB 0.038 40.822 40.800 -0.027 0.000 0.929 276 D HN 0.379 nan 8.370 nan 0.000 0.492 277 A N 0.687 123.353 122.820 -0.256 0.000 2.846 277 A HA -0.201 4.107 4.320 -0.019 0.000 0.287 277 A C 0.386 178.071 177.584 0.169 0.000 1.469 277 A CA 0.805 52.654 52.037 -0.313 0.000 0.757 277 A CB -1.581 17.283 19.000 -0.227 0.000 1.033 277 A HN 0.176 nan 8.150 nan 0.000 0.516 278 K N -1.031 119.475 120.400 0.177 0.000 2.117 278 K HA 0.328 4.636 4.320 -0.019 0.000 0.240 278 K C 0.703 177.436 176.600 0.222 0.000 1.031 278 K CA 0.002 56.401 56.287 0.187 0.000 0.909 278 K CB 0.671 33.242 32.500 0.117 0.000 1.097 278 K HN 0.784 nan 8.250 nan 0.000 0.492 279 C N 3.096 122.310 119.300 -0.142 0.000 2.756 279 C HA 0.109 4.557 4.460 -0.019 0.000 0.504 279 C C 1.042 176.051 174.990 0.031 0.000 1.028 279 C CA -0.342 58.343 59.018 -0.556 0.000 1.167 279 C CB -2.423 24.858 27.740 -0.764 0.000 1.444 279 C HN 0.656 nan 8.230 nan 0.000 0.577 280 S N 2.781 118.599 115.700 0.197 0.000 2.645 280 S HA 0.203 4.662 4.470 -0.019 0.000 0.266 280 S C 0.698 175.337 174.600 0.065 0.000 1.258 280 S CA -0.464 57.931 58.200 0.324 0.000 0.990 280 S CB 0.385 63.778 63.200 0.321 0.000 0.967 280 S HN 0.882 nan 8.310 nan 0.000 0.556 281 W N 1.649 122.769 121.300 -0.301 0.000 2.358 281 W HA -0.069 4.579 4.660 -0.020 0.000 0.303 281 W C 1.641 177.890 176.519 -0.450 0.000 1.208 281 W CA 1.327 58.158 57.345 -0.857 0.000 1.274 281 W CB -0.522 28.581 29.460 -0.595 0.000 1.138 281 W HN 0.672 nan 8.180 nan 0.000 0.515 282 L N 0.518 121.613 121.223 -0.215 0.000 1.956 282 L HA -0.279 4.049 4.340 -0.019 0.000 0.216 282 L C 2.776 179.326 176.870 -0.535 0.000 1.073 282 L CA 1.840 56.389 54.840 -0.485 0.000 0.762 282 L CB -1.788 40.027 42.059 -0.406 0.000 0.889 282 L HN 0.110 nan 8.230 nan 0.000 0.433 283 A N -0.178 122.536 122.820 -0.177 0.000 1.873 283 A HA -0.205 4.103 4.320 -0.019 0.000 0.218 283 A C 2.323 179.840 177.584 -0.112 0.000 1.193 283 A CA 2.289 54.306 52.037 -0.032 0.000 0.629 283 A CB -1.101 18.100 19.000 0.335 0.000 0.826 283 A HN 0.229 nan 8.150 nan 0.000 0.447 284 V N 0.527 120.346 119.914 -0.159 0.000 2.392 284 V HA -0.259 3.849 4.120 -0.019 0.000 0.249 284 V C 2.878 178.742 176.094 -0.383 0.000 1.059 284 V CA 2.525 64.704 62.300 -0.201 0.000 1.051 284 V CB -1.322 30.320 31.823 -0.302 0.000 0.658 284 V HN 0.856 nan 8.190 nan 0.000 0.455 285 T N -1.918 112.236 114.554 -0.667 0.000 2.937 285 T HA -0.105 4.234 4.350 -0.019 0.000 0.260 285 T C 1.737 176.156 174.700 -0.468 0.000 1.051 285 T CA 1.137 62.811 62.100 -0.709 0.000 1.141 285 T CB -0.512 67.592 68.868 -1.273 0.000 0.879 285 T HN 0.362 nan 8.240 nan 0.000 0.459 286 F N 2.549 122.157 119.950 -0.569 0.000 2.011 286 F HA -0.074 4.443 4.527 -0.016 0.000 0.296 286 F C 1.972 177.530 175.800 -0.403 0.000 1.144 286 F CA 1.053 58.786 58.000 -0.444 0.000 1.185 286 F CB -0.808 37.922 39.000 -0.450 0.000 0.961 286 F HN -0.025 nan 8.300 nan 0.000 0.485 287 L N 0.752 121.727 121.223 -0.414 0.000 2.103 287 L HA -0.270 4.059 4.340 -0.019 0.000 0.215 287 L C 2.552 179.194 176.870 -0.380 0.000 1.080 287 L CA 2.074 56.654 54.840 -0.434 0.000 0.764 287 L CB -1.903 40.029 42.059 -0.212 0.000 0.890 287 L HN 0.418 nan 8.230 nan 0.000 0.435 288 A N -0.806 121.820 122.820 -0.323 0.000 2.072 288 A HA -0.107 4.202 4.320 -0.019 0.000 0.216 288 A C 2.029 179.450 177.584 -0.271 0.000 1.156 288 A CA 1.177 53.065 52.037 -0.248 0.000 0.701 288 A CB -0.217 18.661 19.000 -0.204 0.000 0.816 288 A HN 0.564 nan 8.150 nan 0.000 0.458 289 K N -1.286 118.901 120.400 -0.354 0.000 2.355 289 K HA 0.609 4.917 4.320 -0.019 0.000 0.198 289 K C 0.578 176.954 176.600 -0.373 0.000 1.039 289 K CA 0.538 56.645 56.287 -0.300 0.000 1.075 289 K CB 0.195 32.551 32.500 -0.241 0.000 0.870 289 K HN 0.205 nan 8.250 nan 0.000 0.540 290 A N 1.364 123.820 122.820 -0.607 0.000 2.271 290 A HA 0.536 4.844 4.320 -0.019 0.000 0.288 290 A C 0.150 177.492 177.584 -0.403 0.000 1.094 290 A CA -0.418 51.219 52.037 -0.666 0.000 0.828 290 A CB 0.559 18.689 19.000 -1.451 0.000 1.091 290 A HN 0.412 nan 8.150 nan 0.000 0.493 291 S N 0.122 115.655 115.700 -0.278 0.000 2.707 291 S HA 0.344 4.802 4.470 -0.019 0.000 0.276 291 S C 1.085 175.605 174.600 -0.134 0.000 1.179 291 S CA 0.155 58.256 58.200 -0.165 0.000 0.992 291 S CB 1.091 64.229 63.200 -0.105 0.000 1.030 291 S HN 0.643 nan 8.310 nan 0.000 0.554 292 S N 0.890 116.536 115.700 -0.090 0.000 2.365 292 S HA -0.135 4.324 4.470 -0.019 0.000 0.225 292 S C 2.245 176.821 174.600 -0.041 0.000 1.039 292 S CA 1.503 59.665 58.200 -0.064 0.000 1.033 292 S CB -1.181 61.993 63.200 -0.045 0.000 0.887 292 S HN 0.893 nan 8.310 nan 0.000 0.447 293 A N 0.856 123.658 122.820 -0.029 0.000 1.877 293 A HA -0.194 4.114 4.320 -0.019 0.000 0.216 293 A C 2.100 179.697 177.584 0.021 0.000 1.186 293 A CA 1.659 53.693 52.037 -0.005 0.000 0.620 293 A CB -0.692 18.305 19.000 -0.004 0.000 0.822 293 A HN 0.543 nan 8.150 nan 0.000 0.443 294 Q N -0.807 119.002 119.800 0.016 0.000 2.050 294 Q HA -0.107 4.221 4.340 -0.019 0.000 0.202 294 Q C 2.167 178.283 176.000 0.194 0.000 0.980 294 Q CA 1.639 57.506 55.803 0.106 0.000 0.840 294 Q CB -0.305 28.456 28.738 0.039 0.000 0.898 294 Q HN 0.450 nan 8.270 nan 0.000 0.424 295 V N 0.654 120.602 119.914 0.057 0.000 2.343 295 V HA -0.303 3.805 4.120 -0.019 0.000 0.247 295 V C 2.181 178.327 176.094 0.086 0.000 1.051 295 V CA 1.855 64.195 62.300 0.067 0.000 1.036 295 V CB -0.833 30.929 31.823 -0.102 0.000 0.654 295 V HN 0.451 nan 8.190 nan 0.000 0.451 296 A N -0.403 122.434 122.820 0.029 0.000 1.940 296 A HA -0.203 4.106 4.320 -0.019 0.000 0.219 296 A C 2.133 179.728 177.584 0.018 0.000 1.176 296 A CA 1.802 53.842 52.037 0.005 0.000 0.631 296 A CB -0.335 18.667 19.000 0.003 0.000 0.814 296 A HN 0.578 nan 8.150 nan 0.000 0.446 297 E N -0.861 119.374 120.200 0.059 0.000 2.051 297 E HA -0.089 4.250 4.350 -0.019 0.000 0.189 297 E C 1.746 178.369 176.600 0.037 0.000 0.979 297 E CA 0.933 57.359 56.400 0.043 0.000 0.803 297 E CB -0.864 28.868 29.700 0.054 0.000 0.761 297 E HN 0.648 nan 8.360 nan 0.000 0.451 298 F N 2.735 122.641 119.950 -0.073 0.000 2.063 298 F HA -0.315 4.204 4.527 -0.013 0.000 0.298 298 F C 2.110 177.816 175.800 -0.156 0.000 1.109 298 F CA 1.914 59.821 58.000 -0.155 0.000 1.212 298 F CB -0.091 38.820 39.000 -0.149 0.000 0.973 298 F HN -0.111 nan 8.300 nan 0.000 0.480 299 K N 0.777 121.032 120.400 -0.241 0.000 2.034 299 K HA -0.186 4.122 4.320 -0.019 0.000 0.214 299 K C 2.334 178.864 176.600 -0.117 0.000 1.051 299 K CA 1.793 57.858 56.287 -0.370 0.000 0.931 299 K CB -1.204 31.156 32.500 -0.234 0.000 0.715 299 K HN 0.412 nan 8.250 nan 0.000 0.446 300 A N 0.732 123.507 122.820 -0.074 0.000 1.917 300 A HA -0.267 4.042 4.320 -0.019 0.000 0.219 300 A C 1.753 179.305 177.584 -0.055 0.000 1.182 300 A CA 2.421 54.436 52.037 -0.038 0.000 0.633 300 A CB -0.621 18.363 19.000 -0.027 0.000 0.819 300 A HN 0.399 nan 8.150 nan 0.000 0.448 301 N N -2.421 116.217 118.700 -0.103 0.000 2.414 301 N HA 0.106 4.834 4.740 -0.019 0.000 0.189 301 N C 0.349 175.790 175.510 -0.115 0.000 1.039 301 N CA 0.161 53.149 53.050 -0.105 0.000 0.889 301 N CB -0.498 37.923 38.487 -0.111 0.000 1.085 301 N HN 0.423 nan 8.380 nan 0.000 0.442 302 Y N 1.776 121.845 120.300 -0.385 0.000 3.059 302 Y HA 0.105 4.646 4.550 -0.016 0.000 0.343 302 Y C 1.352 177.147 175.900 -0.175 0.000 1.273 302 Y CA 1.107 58.980 58.100 -0.379 0.000 1.572 302 Y CB -0.253 37.732 38.460 -0.792 0.000 1.228 302 Y HN 0.480 nan 8.280 nan 0.000 0.610 303 G N 3.573 112.065 108.800 -0.514 0.000 2.291 303 G HA2 -0.134 3.815 3.960 -0.019 0.000 0.271 303 G HA3 -0.134 3.815 3.960 -0.019 0.000 0.271 303 G C -0.338 174.443 174.900 -0.198 0.000 1.099 303 G CA 0.297 45.176 45.100 -0.369 0.000 0.919 303 G HN 1.229 nan 8.290 nan 0.000 0.496 304 S N -0.644 114.948 115.700 -0.181 0.000 2.720 304 S HA 0.650 5.108 4.470 -0.019 0.000 0.278 304 S C 0.495 175.034 174.600 -0.102 0.000 1.172 304 S CA 0.588 58.719 58.200 -0.115 0.000 1.019 304 S CB 1.034 64.180 63.200 -0.091 0.000 1.049 304 S HN 1.828 nan 8.310 nan 0.000 0.483 305 G N 3.053 111.805 108.800 -0.079 0.000 2.305 305 G HA2 0.419 4.367 3.960 -0.019 0.000 0.281 305 G HA3 0.419 4.367 3.960 -0.019 0.000 0.281 305 G C -0.357 174.509 174.900 -0.057 0.000 1.085 305 G CA 0.305 45.367 45.100 -0.064 0.000 1.211 305 G HN 0.741 nan 8.290 nan 0.000 0.421 306 D N 1.528 121.891 120.400 -0.062 0.000 2.729 306 D HA -0.096 4.533 4.640 -0.019 0.000 0.140 306 D C 1.443 177.706 176.300 -0.062 0.000 1.073 306 D CA 0.225 54.193 54.000 -0.055 0.000 1.511 306 D CB -0.222 40.547 40.800 -0.052 0.000 1.590 306 D HN 0.399 nan 8.370 nan 0.000 0.741 307 S N 2.745 118.411 115.700 -0.057 0.000 2.406 307 S HA -0.376 4.082 4.470 -0.019 0.000 0.242 307 S C 1.538 176.101 174.600 -0.062 0.000 1.079 307 S CA 2.050 60.215 58.200 -0.059 0.000 1.133 307 S CB -0.368 62.804 63.200 -0.048 0.000 1.005 307 S HN 0.562 nan 8.310 nan 0.000 0.443 308 E N 1.808 121.976 120.200 -0.052 0.000 2.085 308 E HA -0.093 4.246 4.350 -0.019 0.000 0.194 308 E C 2.202 178.766 176.600 -0.060 0.000 0.994 308 E CA 1.433 57.803 56.400 -0.050 0.000 0.801 308 E CB -0.240 29.436 29.700 -0.039 0.000 0.743 308 E HN 0.651 nan 8.360 nan 0.000 0.453 309 K N 0.371 120.731 120.400 -0.066 0.000 2.296 309 K HA 0.006 4.314 4.320 -0.019 0.000 0.200 309 K C 2.009 178.548 176.600 -0.102 0.000 1.048 309 K CA 0.691 56.932 56.287 -0.077 0.000 0.966 309 K CB 0.210 32.665 32.500 -0.075 0.000 0.754 309 K HN 0.012 nan 8.250 nan 0.000 0.466 310 V N 1.304 121.155 119.914 -0.105 0.000 2.453 310 V HA -0.166 3.942 4.120 -0.019 0.000 0.247 310 V C 2.305 178.314 176.094 -0.143 0.000 1.048 310 V CA 1.886 64.109 62.300 -0.128 0.000 1.049 310 V CB -0.480 31.273 31.823 -0.116 0.000 0.672 310 V HN 0.290 nan 8.190 nan 0.000 0.457 311 A N -0.005 122.746 122.820 -0.114 0.000 2.015 311 A HA -0.159 4.149 4.320 -0.019 0.000 0.219 311 A C 2.356 179.870 177.584 -0.117 0.000 1.163 311 A CA 2.168 54.139 52.037 -0.110 0.000 0.646 311 A CB -0.740 18.214 19.000 -0.075 0.000 0.806 311 A HN 0.511 nan 8.150 nan 0.000 0.448 312 T N 0.183 114.669 114.554 -0.112 0.000 2.614 312 T HA -0.146 4.193 4.350 -0.019 0.000 0.263 312 T C 1.934 176.529 174.700 -0.176 0.000 1.055 312 T CA 1.869 63.905 62.100 -0.107 0.000 1.162 312 T CB -0.834 67.985 68.868 -0.082 0.000 0.863 312 T HN 0.201 nan 8.240 nan 0.000 0.414 313 V N 2.105 121.879 119.914 -0.233 0.000 2.242 313 V HA -0.345 3.763 4.120 -0.019 0.000 0.257 313 V C 2.644 178.302 176.094 -0.726 0.000 1.073 313 V CA 2.021 64.067 62.300 -0.424 0.000 1.058 313 V CB -0.798 30.836 31.823 -0.315 0.000 0.664 313 V HN 0.401 nan 8.190 nan 0.000 0.451 314 R N -0.678 119.532 120.500 -0.484 0.000 2.091 314 R HA -0.181 4.148 4.340 -0.019 0.000 0.238 314 R C 2.578 178.793 176.300 -0.142 0.000 1.136 314 R CA 1.775 57.657 56.100 -0.362 0.000 0.959 314 R CB -0.492 29.648 30.300 -0.266 0.000 0.856 314 R HN 0.505 nan 8.270 nan 0.000 0.437 315 R N 1.446 121.876 120.500 -0.116 0.000 2.070 315 R HA -0.133 4.195 4.340 -0.019 0.000 0.233 315 R C 1.809 178.126 176.300 0.027 0.000 1.137 315 R CA 1.457 57.546 56.100 -0.018 0.000 0.945 315 R CB -0.229 30.055 30.300 -0.026 0.000 0.845 315 R HN 0.143 nan 8.270 nan 0.000 0.430 316 L N -1.209 119.992 121.223 -0.037 0.000 2.645 316 L HA 0.120 4.449 4.340 -0.019 0.000 0.235 316 L C 1.502 178.448 176.870 0.126 0.000 1.150 316 L CA 0.735 55.604 54.840 0.050 0.000 0.911 316 L CB -1.061 41.018 42.059 0.032 0.000 1.077 316 L HN 0.111 nan 8.230 nan 0.000 0.438 317 Y N 0.830 121.103 120.300 -0.045 0.000 2.230 317 Y HA -0.045 4.496 4.550 -0.014 0.000 0.294 317 Y C 2.646 178.656 175.900 0.183 0.000 1.120 317 Y CA 0.746 58.878 58.100 0.053 0.000 1.129 317 Y CB 0.402 38.945 38.460 0.138 0.000 1.040 317 Y HN 0.397 nan 8.280 nan 0.000 0.519 318 E N 0.708 121.137 120.200 0.382 0.000 2.190 318 E HA -0.131 4.207 4.350 -0.019 0.000 0.191 318 E C 1.235 177.940 176.600 0.176 0.000 0.978 318 E CA 0.672 57.237 56.400 0.275 0.000 0.839 318 E CB -0.205 29.691 29.700 0.327 0.000 0.787 318 E HN 0.503 nan 8.360 nan 0.000 0.473 319 E N 0.570 120.869 120.200 0.165 0.000 2.274 319 E HA -0.017 4.321 4.350 -0.019 0.000 0.194 319 E C 1.405 178.084 176.600 0.130 0.000 0.996 319 E CA 0.662 57.135 56.400 0.122 0.000 0.840 319 E CB 0.117 29.878 29.700 0.102 0.000 0.772 319 E HN 0.352 nan 8.360 nan 0.000 0.491 320 A N 1.550 124.482 122.820 0.188 0.000 2.327 320 A HA -0.023 4.285 4.320 -0.019 0.000 0.228 320 A C 0.237 177.896 177.584 0.124 0.000 1.275 320 A CA 0.201 52.351 52.037 0.188 0.000 0.875 320 A CB -0.187 19.035 19.000 0.370 0.000 0.925 320 A HN 0.206 nan 8.150 nan 0.000 0.493 321 D N -1.434 119.031 120.400 0.108 0.000 2.740 321 D HA -0.185 4.443 4.640 -0.019 0.000 0.231 321 D C 0.329 176.672 176.300 0.071 0.000 1.194 321 D CA 0.630 54.675 54.000 0.076 0.000 0.673 321 D CB -1.460 39.371 40.800 0.052 0.000 0.995 321 D HN 0.445 nan 8.370 nan 0.000 0.411 322 L N 0.332 121.604 121.223 0.081 0.000 2.509 322 L HA 0.006 4.334 4.340 -0.019 0.000 0.222 322 L C 2.233 179.165 176.870 0.103 0.000 1.123 322 L CA 0.360 55.238 54.840 0.063 0.000 0.856 322 L CB 0.032 42.101 42.059 0.017 0.000 0.985 322 L HN 0.184 nan 8.230 nan 0.000 0.456 323 Q N -0.776 119.037 119.800 0.022 0.000 2.389 323 Q HA 0.050 4.378 4.340 -0.019 0.000 0.204 323 Q C 2.075 178.139 176.000 0.107 0.000 0.944 323 Q CA 1.008 56.813 55.803 0.004 0.000 0.908 323 Q CB -0.006 28.653 28.738 -0.132 0.000 1.002 323 Q HN 0.461 nan 8.270 nan 0.000 0.493 324 G N 1.043 109.900 108.800 0.094 0.000 2.394 324 G HA2 -0.206 3.743 3.960 -0.019 0.000 0.215 324 G HA3 -0.206 3.743 3.960 -0.019 0.000 0.215 324 G C 0.816 175.798 174.900 0.137 0.000 1.165 324 G CA 0.711 45.867 45.100 0.093 0.000 0.784 324 G HN 0.298 nan 8.290 nan 0.000 0.535 325 D N -0.288 120.222 120.400 0.183 0.000 2.123 325 D HA -0.156 4.473 4.640 -0.019 0.000 0.196 325 D C 1.900 178.427 176.300 0.378 0.000 0.992 325 D CA 0.903 55.060 54.000 0.263 0.000 0.833 325 D CB -0.479 40.481 40.800 0.266 0.000 0.954 325 D HN 0.394 nan 8.370 nan 0.000 0.455 326 Y N 1.738 122.207 120.300 0.282 0.000 2.070 326 Y HA -0.256 4.283 4.550 -0.018 0.000 0.280 326 Y C 2.267 178.234 175.900 0.111 0.000 1.148 326 Y CA 1.232 59.384 58.100 0.087 0.000 1.125 326 Y CB -0.603 37.808 38.460 -0.083 0.000 0.975 326 Y HN -0.169 nan 8.280 nan 0.000 0.492 327 V N 0.744 120.673 119.914 0.024 0.000 2.278 327 V HA -0.410 3.698 4.120 -0.019 0.000 0.251 327 V C 2.631 178.682 176.094 -0.071 0.000 1.062 327 V CA 2.223 64.484 62.300 -0.066 0.000 1.038 327 V CB -1.612 30.234 31.823 0.038 0.000 0.646 327 V HN 0.621 nan 8.190 nan 0.000 0.447 328 A N -1.919 120.914 122.820 0.022 0.000 2.119 328 A HA -0.171 4.137 4.320 -0.019 0.000 0.217 328 A C 2.036 179.661 177.584 0.069 0.000 1.153 328 A CA 1.486 53.550 52.037 0.045 0.000 0.692 328 A CB -0.530 18.517 19.000 0.079 0.000 0.799 328 A HN 0.684 nan 8.150 nan 0.000 0.458 329 Y N 0.777 121.029 120.300 -0.080 0.000 2.176 329 Y HA -0.099 4.440 4.550 -0.019 0.000 0.291 329 Y C 2.308 178.133 175.900 -0.126 0.000 1.122 329 Y CA 1.629 59.678 58.100 -0.085 0.000 1.128 329 Y CB -0.482 37.895 38.460 -0.138 0.000 1.005 329 Y HN 0.496 nan 8.280 nan 0.000 0.509 330 E N 1.003 120.959 120.200 -0.406 0.000 2.068 330 E HA -0.351 3.988 4.350 -0.019 0.000 0.207 330 E C 2.194 178.674 176.600 -0.199 0.000 1.032 330 E CA 2.054 58.283 56.400 -0.286 0.000 0.839 330 E CB -0.650 28.921 29.700 -0.214 0.000 0.758 330 E HN 0.521 nan 8.360 nan 0.000 0.457 331 A N 1.702 124.460 122.820 -0.103 0.000 1.873 331 A HA -0.185 4.123 4.320 -0.019 0.000 0.218 331 A C 2.578 180.071 177.584 -0.151 0.000 1.193 331 A CA 3.099 55.094 52.037 -0.070 0.000 0.629 331 A CB -1.169 17.810 19.000 -0.034 0.000 0.826 331 A HN 0.554 nan 8.150 nan 0.000 0.447 332 A N -0.596 122.124 122.820 -0.166 0.000 1.865 332 A HA -0.052 4.256 4.320 -0.019 0.000 0.217 332 A C 2.269 179.686 177.584 -0.277 0.000 1.191 332 A CA 2.186 54.119 52.037 -0.174 0.000 0.623 332 A CB -1.217 17.720 19.000 -0.105 0.000 0.826 332 A HN 0.559 nan 8.150 nan 0.000 0.444 333 V N 0.019 119.679 119.914 -0.424 0.000 2.231 333 V HA -0.301 3.807 4.120 -0.019 0.000 0.248 333 V C 3.051 178.809 176.094 -0.560 0.000 1.054 333 V CA 2.210 64.188 62.300 -0.537 0.000 1.015 333 V CB -1.639 29.728 31.823 -0.762 0.000 0.638 333 V HN 0.637 nan 8.190 nan 0.000 0.444 334 A N -0.547 122.000 122.820 -0.455 0.000 1.948 334 A HA -0.331 3.977 4.320 -0.019 0.000 0.220 334 A C 2.282 179.640 177.584 -0.377 0.000 1.177 334 A CA 2.382 54.187 52.037 -0.387 0.000 0.636 334 A CB -0.583 18.194 19.000 -0.371 0.000 0.815 334 A HN 0.693 nan 8.150 nan 0.000 0.449 335 E N -0.822 119.205 120.200 -0.288 0.000 2.001 335 E HA -0.277 4.061 4.350 -0.019 0.000 0.195 335 E C 2.293 178.736 176.600 -0.263 0.000 1.002 335 E CA 1.413 57.677 56.400 -0.227 0.000 0.819 335 E CB -0.264 29.337 29.700 -0.164 0.000 0.769 335 E HN 0.732 nan 8.360 nan 0.000 0.454 336 Q N 0.094 119.729 119.800 -0.274 0.000 2.061 336 Q HA -0.167 4.161 4.340 -0.019 0.000 0.204 336 Q C 2.225 178.010 176.000 -0.359 0.000 0.984 336 Q CA 1.683 57.324 55.803 -0.270 0.000 0.846 336 Q CB -0.013 28.579 28.738 -0.243 0.000 0.902 336 Q HN 0.243 nan 8.270 nan 0.000 0.421 337 V N 0.909 120.504 119.914 -0.531 0.000 2.720 337 V HA -0.200 3.908 4.120 -0.019 0.000 0.256 337 V C 2.022 177.733 176.094 -0.638 0.000 1.082 337 V CA 1.519 63.384 62.300 -0.726 0.000 1.101 337 V CB -0.284 30.750 31.823 -1.314 0.000 0.693 337 V HN 0.284 nan 8.190 nan 0.000 0.479 338 K N -0.751 119.353 120.400 -0.493 0.000 2.365 338 K HA -0.061 4.247 4.320 -0.019 0.000 0.197 338 K C 1.849 178.308 176.600 -0.235 0.000 1.042 338 K CA 0.696 56.781 56.287 -0.336 0.000 0.987 338 K CB 0.232 32.585 32.500 -0.246 0.000 0.779 338 K HN 0.508 nan 8.250 nan 0.000 0.484 339 E N 0.391 120.453 120.200 -0.230 0.000 2.166 339 E HA 0.037 4.376 4.350 -0.019 0.000 0.192 339 E C 1.739 178.245 176.600 -0.157 0.000 0.967 339 E CA 0.242 56.543 56.400 -0.166 0.000 0.840 339 E CB 0.250 29.862 29.700 -0.146 0.000 0.795 339 E HN 0.081 nan 8.360 nan 0.000 0.470 340 L N 0.790 121.897 121.223 -0.194 0.000 2.141 340 L HA -0.118 4.210 4.340 -0.019 0.000 0.209 340 L C 2.159 178.937 176.870 -0.154 0.000 1.094 340 L CA 0.720 55.459 54.840 -0.169 0.000 0.763 340 L CB -0.213 41.723 42.059 -0.205 0.000 0.908 340 L HN 0.215 nan 8.230 nan 0.000 0.437 341 I N -0.169 120.287 120.570 -0.191 0.000 2.226 341 I HA -0.249 3.909 4.170 -0.019 0.000 0.245 341 I C 2.329 178.385 176.117 -0.102 0.000 1.100 341 I CA 1.285 62.489 61.300 -0.160 0.000 1.374 341 I CB -0.411 37.479 38.000 -0.184 0.000 1.057 341 I HN 0.366 nan 8.210 nan 0.000 0.413 342 E N 0.870 121.012 120.200 -0.098 0.000 2.285 342 E HA -0.124 4.214 4.350 -0.019 0.000 0.194 342 E C 1.890 178.459 176.600 -0.053 0.000 0.997 342 E CA 0.503 56.863 56.400 -0.066 0.000 0.845 342 E CB -0.183 29.477 29.700 -0.066 0.000 0.782 342 E HN 0.496 nan 8.360 nan 0.000 0.491 343 K N 0.626 120.988 120.400 -0.063 0.000 2.103 343 K HA -0.051 4.258 4.320 -0.019 0.000 0.204 343 K C 2.196 178.780 176.600 -0.027 0.000 1.052 343 K CA 0.420 56.679 56.287 -0.048 0.000 0.945 343 K CB -0.046 32.418 32.500 -0.060 0.000 0.722 343 K HN 0.055 nan 8.250 nan 0.000 0.443 344 L N 1.134 122.341 121.223 -0.027 0.000 2.095 344 L HA -0.069 4.259 4.340 -0.019 0.000 0.204 344 L C 2.384 179.271 176.870 0.029 0.000 1.080 344 L CA 1.312 56.164 54.840 0.019 0.000 0.759 344 L CB -0.266 41.808 42.059 0.025 0.000 0.914 344 L HN -0.028 nan 8.230 nan 0.000 0.439 345 R N -0.383 120.116 120.500 -0.002 0.000 2.200 345 R HA -0.144 4.184 4.340 -0.019 0.000 0.234 345 R C 1.899 178.201 176.300 0.005 0.000 1.127 345 R CA 1.158 57.259 56.100 0.001 0.000 0.989 345 R CB -0.308 29.980 30.300 -0.021 0.000 0.869 345 R HN 0.447 nan 8.270 nan 0.000 0.459 346 L N 0.075 121.297 121.223 -0.001 0.000 1.899 346 L HA -0.247 4.081 4.340 -0.019 0.000 0.223 346 L C 1.856 178.728 176.870 0.003 0.000 1.088 346 L CA 1.712 56.550 54.840 -0.004 0.000 0.788 346 L CB -0.624 41.429 42.059 -0.009 0.000 0.889 346 L HN 0.377 nan 8.230 nan 0.000 0.431 347 C N 0.408 119.710 119.300 0.004 0.000 2.460 347 C HA 0.104 4.553 4.460 -0.019 0.000 0.322 347 C C 0.769 175.765 174.990 0.010 0.000 1.333 347 C CA 0.192 59.212 59.018 0.003 0.000 1.631 347 C CB -1.996 25.742 27.740 -0.004 0.000 1.672 347 C HN 0.627 nan 8.230 nan 0.000 0.596 348 S N -2.163 113.553 115.700 0.027 0.000 2.888 348 S HA 0.082 4.541 4.470 -0.019 0.000 0.145 348 S C -2.084 172.561 174.600 0.075 0.000 0.705 348 S CA -0.504 57.725 58.200 0.048 0.000 0.891 348 S CB -0.169 63.064 63.200 0.055 0.000 1.592 348 S HN 0.124 nan 8.310 nan 0.000 0.514 349 P HA -0.068 nan 4.420 nan 0.000 0.213 349 P C 1.999 179.333 177.300 0.056 0.000 1.170 349 P CA 2.068 65.191 63.100 0.038 0.000 0.898 349 P CB -0.569 31.143 31.700 0.021 0.000 0.787 350 G N 0.225 109.063 108.800 0.064 0.000 2.766 350 G HA2 -0.358 3.590 3.960 -0.019 0.000 0.222 350 G HA3 -0.358 3.590 3.960 -0.019 0.000 0.222 350 G C 1.454 176.428 174.900 0.124 0.000 1.225 350 G CA 1.311 46.457 45.100 0.076 0.000 0.784 350 G HN 0.165 nan 8.290 nan 0.000 0.631 351 F N 2.630 122.569 119.950 -0.019 0.000 2.087 351 F HA -0.104 4.411 4.527 -0.019 0.000 0.299 351 F C 2.938 178.726 175.800 -0.020 0.000 1.100 351 F CA 1.476 59.464 58.000 -0.021 0.000 1.226 351 F CB -0.773 38.212 39.000 -0.025 0.000 0.983 351 F HN 0.266 nan 8.300 nan 0.000 0.479 352 A N -0.055 122.773 122.820 0.013 0.000 1.948 352 A HA -0.117 4.191 4.320 -0.019 0.000 0.220 352 A C 2.421 179.944 177.584 -0.102 0.000 1.177 352 A CA 2.171 54.153 52.037 -0.092 0.000 0.636 352 A CB -1.524 17.462 19.000 -0.023 0.000 0.815 352 A HN 0.513 nan 8.150 nan 0.000 0.449 353 A N 0.026 122.816 122.820 -0.051 0.000 1.897 353 A HA -0.009 4.300 4.320 -0.019 0.000 0.215 353 A C 2.514 180.062 177.584 -0.060 0.000 1.181 353 A CA 2.052 54.065 52.037 -0.041 0.000 0.620 353 A CB -0.973 18.018 19.000 -0.015 0.000 0.821 353 A HN 1.026 nan 8.150 nan 0.000 0.443 354 S N -0.133 115.522 115.700 -0.075 0.000 2.370 354 S HA -0.151 4.307 4.470 -0.019 0.000 0.226 354 S C 1.761 176.268 174.600 -0.154 0.000 1.033 354 S CA 1.618 59.764 58.200 -0.091 0.000 1.011 354 S CB -1.004 62.159 63.200 -0.061 0.000 0.852 354 S HN 0.243 nan 8.310 nan 0.000 0.457 355 V N 2.090 121.828 119.914 -0.293 0.000 2.490 355 V HA -0.142 3.966 4.120 -0.019 0.000 0.250 355 V C 2.796 178.832 176.094 -0.097 0.000 1.061 355 V CA 2.209 64.336 62.300 -0.290 0.000 1.064 355 V CB -0.821 30.725 31.823 -0.462 0.000 0.670 355 V HN 0.616 nan 8.190 nan 0.000 0.461 356 E N -0.448 119.713 120.200 -0.066 0.000 2.204 356 E HA -0.168 4.170 4.350 -0.019 0.000 0.194 356 E C 2.151 178.791 176.600 0.067 0.000 0.989 356 E CA 1.443 57.862 56.400 0.031 0.000 0.824 356 E CB 0.037 29.740 29.700 0.004 0.000 0.756 356 E HN 0.607 nan 8.360 nan 0.000 0.477 357 T N 1.075 115.640 114.554 0.017 0.000 2.985 357 T HA -0.098 4.241 4.350 -0.019 0.000 0.266 357 T C 1.600 176.324 174.700 0.040 0.000 1.076 357 T CA 0.416 62.525 62.100 0.015 0.000 1.135 357 T CB -0.030 68.832 68.868 -0.010 0.000 0.890 357 T HN 0.091 nan 8.240 nan 0.000 0.480 358 L N 0.430 121.691 121.223 0.062 0.000 2.072 358 L HA 0.171 4.499 4.340 -0.019 0.000 0.205 358 L C 2.004 179.026 176.870 0.253 0.000 1.079 358 L CA 1.414 56.331 54.840 0.130 0.000 0.752 358 L CB -0.891 41.244 42.059 0.126 0.000 0.906 358 L HN 0.469 nan 8.230 nan 0.000 0.436 359 W N 0.483 121.775 121.300 -0.014 0.000 2.333 359 W HA -0.218 4.431 4.660 -0.020 0.000 0.316 359 W C 2.035 178.573 176.519 0.032 0.000 1.215 359 W CA 1.285 58.610 57.345 -0.034 0.000 1.278 359 W CB -0.456 28.927 29.460 -0.128 0.000 1.154 359 W HN 0.343 nan 8.180 nan 0.000 0.486 360 G N 0.955 109.742 108.800 -0.022 0.000 2.545 360 G HA2 -0.320 3.629 3.960 -0.019 0.000 0.222 360 G HA3 -0.320 3.629 3.960 -0.019 0.000 0.222 360 G C 1.242 176.073 174.900 -0.115 0.000 1.126 360 G CA 1.165 46.193 45.100 -0.121 0.000 0.754 360 G HN 0.087 nan 8.290 nan 0.000 0.583 361 K N 0.358 120.740 120.400 -0.029 0.000 2.446 361 K HA 0.235 4.543 4.320 -0.019 0.000 0.203 361 K C 1.628 178.258 176.600 0.049 0.000 1.027 361 K CA 0.277 56.563 56.287 -0.000 0.000 1.166 361 K CB 0.328 32.842 32.500 0.023 0.000 0.869 361 K HN 0.284 nan 8.250 nan 0.000 0.504 362 T N -0.694 113.859 114.554 -0.001 0.000 3.151 362 T HA -0.017 4.321 4.350 -0.019 0.000 0.239 362 T C 1.299 175.983 174.700 -0.028 0.000 0.979 362 T CA -0.017 62.159 62.100 0.126 0.000 1.194 362 T CB -0.495 68.595 68.868 0.371 0.000 0.982 362 T HN 0.037 nan 8.240 nan 0.000 0.428 363 Y N 3.574 123.427 120.300 -0.745 0.000 2.062 363 Y HA -0.190 4.348 4.550 -0.019 0.000 0.276 363 Y C 0.892 176.657 175.900 -0.226 0.000 1.189 363 Y CA 1.394 59.092 58.100 -0.671 0.000 1.130 363 Y CB -0.449 37.359 38.460 -1.087 0.000 0.959 363 Y HN 0.185 nan 8.280 nan 0.000 0.499 364 K N 1.004 121.273 120.400 -0.218 0.000 2.518 364 K HA 0.251 4.559 4.320 -0.019 0.000 0.244 364 K C -0.316 176.214 176.600 -0.116 0.000 1.232 364 K CA -0.130 56.035 56.287 -0.203 0.000 1.189 364 K CB 0.255 32.663 32.500 -0.154 0.000 1.737 364 K HN 0.012 nan 8.250 nan 0.000 0.333 365 R N 2.125 122.565 120.500 -0.099 0.000 2.230 365 R HA 0.021 4.349 4.340 -0.019 0.000 0.337 365 R C 0.381 176.625 176.300 -0.094 0.000 1.063 365 R CA -0.129 55.924 56.100 -0.077 0.000 0.935 365 R CB 0.570 30.819 30.300 -0.085 0.000 1.121 365 R HN 0.367 nan 8.270 nan 0.000 0.486 366 Q N 3.797 123.552 119.800 -0.076 0.000 2.246 366 Q HA 0.066 4.394 4.340 -0.019 0.000 0.222 366 Q C -0.107 175.859 176.000 -0.057 0.000 0.851 366 Q CA 0.115 55.876 55.803 -0.069 0.000 0.945 366 Q CB 0.258 28.959 28.738 -0.061 0.000 1.122 366 Q HN 0.552 nan 8.270 nan 0.000 0.508 367 K N 0.000 120.368 120.400 -0.053 0.000 2.780 367 K HA 0.000 4.308 4.320 -0.019 0.000 0.191 367 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 367 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543