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 3dyf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPMQMFMQVY DEIQMFLLEE LELKFDMDPN RVRYLRKMMD TTCLGGKYNR DATA SEQUENCE GLTVIDVAES LLSLXXXXXX XXXDGARRKR 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 P HA -0.199 nan 4.420 nan 0.000 0.219 2 P C 1.542 178.837 177.300 -0.008 0.000 1.161 2 P CA 1.908 64.991 63.100 -0.029 0.000 0.909 2 P CB -0.233 31.424 31.700 -0.072 0.000 0.793 3 M N -0.703 118.887 119.600 -0.017 0.000 2.117 3 M HA -0.200 4.281 4.480 0.002 0.000 0.262 3 M C 1.996 178.340 176.300 0.073 0.000 1.065 3 M CA 1.843 57.146 55.300 0.004 0.000 1.114 3 M CB -1.172 31.407 32.600 -0.035 0.000 1.361 3 M HN -0.082 nan 8.290 nan 0.000 0.408 4 Q N -0.935 118.898 119.800 0.056 0.000 2.124 4 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 4 Q C 2.185 178.246 176.000 0.102 0.000 0.977 4 Q CA 1.905 57.749 55.803 0.067 0.000 0.850 4 Q CB -0.498 28.268 28.738 0.048 0.000 0.901 4 Q HN 0.672 nan 8.270 nan 0.000 0.429 5 M N -0.295 119.373 119.600 0.114 0.000 2.288 5 M HA -0.092 4.390 4.480 0.002 0.000 0.266 5 M C 1.677 178.109 176.300 0.219 0.000 1.072 5 M CA 1.084 56.466 55.300 0.138 0.000 1.132 5 M CB 0.046 32.713 32.600 0.111 0.000 1.386 5 M HN 0.140 nan 8.290 nan 0.000 0.432 6 F N 1.340 121.315 119.950 0.041 0.000 2.113 6 F HA -0.161 4.367 4.527 0.002 0.000 0.297 6 F C 1.992 178.002 175.800 0.350 0.000 1.103 6 F CA 1.518 59.571 58.000 0.088 0.000 1.248 6 F CB -0.337 38.589 39.000 -0.124 0.000 0.999 6 F HN 0.122 nan 8.300 nan 0.000 0.475 7 M N -0.095 119.655 119.600 0.250 0.000 2.279 7 M HA -0.197 4.285 4.480 0.002 0.000 0.264 7 M C 2.158 178.550 176.300 0.153 0.000 1.062 7 M CA 1.232 56.639 55.300 0.178 0.000 1.099 7 M CB -1.454 31.199 32.600 0.089 0.000 1.394 7 M HN 0.329 nan 8.290 nan 0.000 0.426 8 Q N -0.260 119.624 119.800 0.139 0.000 2.020 8 Q HA -0.135 4.207 4.340 0.002 0.000 0.202 8 Q C 2.092 178.138 176.000 0.078 0.000 0.982 8 Q CA 1.605 57.469 55.803 0.101 0.000 0.838 8 Q CB 0.104 28.907 28.738 0.108 0.000 0.899 8 Q HN 0.303 nan 8.270 nan 0.000 0.423 9 V N 0.212 120.186 119.914 0.099 0.000 2.407 9 V HA -0.267 3.855 4.120 0.002 0.000 0.248 9 V C 1.883 177.883 176.094 -0.156 0.000 1.055 9 V CA 1.855 64.159 62.300 0.006 0.000 1.049 9 V CB -0.751 31.072 31.823 -0.001 0.000 0.662 9 V HN 0.470 nan 8.190 nan 0.000 0.455 10 Y N 1.713 121.802 120.300 -0.351 0.000 2.053 10 Y HA -0.301 4.250 4.550 0.002 0.000 0.277 10 Y C 2.465 178.069 175.900 -0.494 0.000 1.159 10 Y CA 2.192 59.768 58.100 -0.874 0.000 1.125 10 Y CB -0.533 37.366 38.460 -0.935 0.000 0.969 10 Y HN 0.355 nan 8.280 nan 0.000 0.492 11 D N -0.120 120.115 120.400 -0.275 0.000 2.149 11 D HA -0.218 4.424 4.640 0.002 0.000 0.198 11 D C 2.002 178.160 176.300 -0.237 0.000 0.990 11 D CA 1.644 55.490 54.000 -0.256 0.000 0.839 11 D CB -0.267 40.496 40.800 -0.062 0.000 0.948 11 D HN 0.631 nan 8.370 nan 0.000 0.460 12 E N 0.534 120.643 120.200 -0.151 0.000 2.072 12 E HA -0.119 4.233 4.350 0.002 0.000 0.191 12 E C 2.349 178.922 176.600 -0.045 0.000 0.985 12 E CA 0.430 56.806 56.400 -0.039 0.000 0.801 12 E CB 0.069 29.806 29.700 0.062 0.000 0.750 12 E HN 0.237 nan 8.360 nan 0.000 0.452 13 I N 0.721 121.168 120.570 -0.206 0.000 2.353 13 I HA -0.239 3.933 4.170 0.002 0.000 0.248 13 I C 2.721 178.600 176.117 -0.397 0.000 1.119 13 I CA 0.974 62.143 61.300 -0.219 0.000 1.417 13 I CB -0.199 37.521 38.000 -0.468 0.000 1.078 13 I HN 0.225 nan 8.210 nan 0.000 0.421 14 Q N 0.630 120.066 119.800 -0.607 0.000 2.224 14 Q HA -0.210 4.131 4.340 0.002 0.000 0.203 14 Q C 2.263 178.011 176.000 -0.420 0.000 0.970 14 Q CA 1.297 56.721 55.803 -0.632 0.000 0.865 14 Q CB 0.082 28.368 28.738 -0.752 0.000 0.922 14 Q HN 0.452 nan 8.270 nan 0.000 0.445 15 M N -0.674 118.757 119.600 -0.282 0.000 2.236 15 M HA -0.067 4.415 4.480 0.002 0.000 0.266 15 M C 1.625 177.837 176.300 -0.147 0.000 1.070 15 M CA 1.000 56.196 55.300 -0.174 0.000 1.137 15 M CB -0.026 32.519 32.600 -0.093 0.000 1.378 15 M HN 0.359 nan 8.290 nan 0.000 0.426 16 F N 0.848 120.627 119.950 -0.286 0.000 2.084 16 F HA -0.134 4.395 4.527 0.003 0.000 0.296 16 F C 1.559 177.136 175.800 -0.373 0.000 1.111 16 F CA 1.628 59.413 58.000 -0.357 0.000 1.224 16 F CB -0.710 37.976 39.000 -0.524 0.000 0.991 16 F HN 0.032 nan 8.300 nan 0.000 0.471 17 L N 0.152 120.811 121.223 -0.939 0.000 1.970 17 L HA -0.254 4.087 4.340 0.002 0.000 0.212 17 L C 2.640 179.109 176.870 -0.669 0.000 1.071 17 L CA 1.581 55.796 54.840 -1.040 0.000 0.751 17 L CB -1.098 40.306 42.059 -1.092 0.000 0.889 17 L HN 0.209 nan 8.230 nan 0.000 0.432 18 L N -0.572 120.347 121.223 -0.506 0.000 2.187 18 L HA -0.212 4.129 4.340 0.002 0.000 0.213 18 L C 2.449 179.189 176.870 -0.216 0.000 1.100 18 L CA 1.242 55.901 54.840 -0.301 0.000 0.765 18 L CB -0.436 41.477 42.059 -0.244 0.000 0.904 18 L HN 0.369 nan 8.230 nan 0.000 0.437 19 E N -0.314 119.746 120.200 -0.235 0.000 2.122 19 E HA -0.201 4.150 4.350 0.002 0.000 0.190 19 E C 2.022 178.547 176.600 -0.126 0.000 0.977 19 E CA 0.497 56.815 56.400 -0.138 0.000 0.820 19 E CB 0.183 29.827 29.700 -0.093 0.000 0.770 19 E HN 0.412 nan 8.360 nan 0.000 0.462 20 E N 0.998 121.048 120.200 -0.250 0.000 2.085 20 E HA -0.216 4.135 4.350 0.002 0.000 0.194 20 E C 2.061 178.663 176.600 0.003 0.000 0.994 20 E CA 0.876 57.180 56.400 -0.161 0.000 0.801 20 E CB -0.005 29.436 29.700 -0.431 0.000 0.743 20 E HN 0.193 nan 8.360 nan 0.000 0.453 21 L N 0.480 121.622 121.223 -0.135 0.000 2.017 21 L HA -0.195 4.146 4.340 0.002 0.000 0.208 21 L C 2.715 179.648 176.870 0.104 0.000 1.073 21 L CA 1.622 56.442 54.840 -0.034 0.000 0.745 21 L CB -0.424 41.558 42.059 -0.128 0.000 0.894 21 L HN 0.216 nan 8.230 nan 0.000 0.432 22 E N 0.313 120.528 120.200 0.025 0.000 2.038 22 E HA -0.231 4.120 4.350 0.002 0.000 0.195 22 E C 2.028 178.660 176.600 0.054 0.000 1.000 22 E CA 1.547 57.967 56.400 0.034 0.000 0.803 22 E CB -0.039 29.662 29.700 0.000 0.000 0.750 22 E HN 0.167 nan 8.360 nan 0.000 0.448 23 L N 0.316 121.569 121.223 0.051 0.000 2.068 23 L HA 0.016 4.358 4.340 0.002 0.000 0.204 23 L C 2.080 178.988 176.870 0.063 0.000 1.076 23 L CA 1.746 56.614 54.840 0.048 0.000 0.753 23 L CB -0.323 41.757 42.059 0.036 0.000 0.910 23 L HN 0.018 nan 8.230 nan 0.000 0.439 24 K N -1.943 118.531 120.400 0.124 0.000 2.352 24 K HA 0.155 4.476 4.320 0.002 0.000 0.194 24 K C 0.912 177.480 176.600 -0.054 0.000 1.038 24 K CA 0.377 56.700 56.287 0.060 0.000 1.023 24 K CB 0.244 32.800 32.500 0.092 0.000 0.840 24 K HN 0.100 nan 8.250 nan 0.000 0.519 25 F N 1.216 121.158 119.950 -0.014 0.000 2.684 25 F HA 0.100 4.629 4.527 0.003 0.000 0.298 25 F C -0.044 175.754 175.800 -0.003 0.000 1.120 25 F CA -0.547 57.450 58.000 -0.005 0.000 1.332 25 F CB 0.320 39.319 39.000 -0.001 0.000 0.986 25 F HN -0.032 nan 8.300 nan 0.000 0.524 26 D N 1.816 122.275 120.400 0.100 0.000 2.702 26 D HA -0.278 4.364 4.640 0.002 0.000 0.233 26 D C 0.119 176.464 176.300 0.075 0.000 1.164 26 D CA 0.672 54.707 54.000 0.059 0.000 0.638 26 D CB -0.627 40.186 40.800 0.022 0.000 1.041 26 D HN 0.333 nan 8.370 nan 0.000 0.422 27 M N 0.894 120.551 119.600 0.095 0.000 2.314 27 M HA 0.196 4.677 4.480 0.002 0.000 0.342 27 M C 0.123 176.453 176.300 0.050 0.000 1.171 27 M CA -0.678 54.668 55.300 0.077 0.000 1.098 27 M CB 0.792 33.444 32.600 0.087 0.000 1.559 27 M HN 0.113 nan 8.290 nan 0.000 0.459 28 D N 4.065 124.490 120.400 0.041 0.000 2.348 28 D HA 0.250 4.892 4.640 0.002 0.000 0.249 28 D C -2.455 173.867 176.300 0.035 0.000 1.110 28 D CA -1.591 52.428 54.000 0.032 0.000 0.967 28 D CB 0.454 41.269 40.800 0.024 0.000 1.139 28 D HN 0.324 nan 8.370 nan 0.000 0.466 29 P HA -0.099 nan 4.420 nan 0.000 0.218 29 P C 0.909 178.237 177.300 0.047 0.000 1.149 29 P CA 1.213 64.333 63.100 0.033 0.000 0.817 29 P CB 0.143 31.858 31.700 0.025 0.000 0.785 30 N N -0.636 118.091 118.700 0.046 0.000 2.080 30 N HA -0.097 4.644 4.740 0.002 0.000 0.189 30 N C 1.745 177.309 175.510 0.089 0.000 1.036 30 N CA 0.754 53.839 53.050 0.059 0.000 0.846 30 N CB -0.198 38.311 38.487 0.037 0.000 1.015 30 N HN 0.055 nan 8.380 nan 0.000 0.423 31 R N 0.421 120.963 120.500 0.070 0.000 2.280 31 R HA 0.021 4.362 4.340 0.002 0.000 0.207 31 R C 1.737 178.131 176.300 0.157 0.000 1.043 31 R CA 0.377 56.534 56.100 0.096 0.000 1.006 31 R CB 0.113 30.437 30.300 0.040 0.000 0.885 31 R HN 0.141 nan 8.270 nan 0.000 0.467 32 V N 0.597 120.577 119.914 0.109 0.000 2.649 32 V HA -0.120 4.002 4.120 0.002 0.000 0.248 32 V C 2.428 178.580 176.094 0.097 0.000 1.054 32 V CA 1.186 63.539 62.300 0.088 0.000 1.073 32 V CB -0.473 31.373 31.823 0.038 0.000 0.699 32 V HN 0.266 nan 8.190 nan 0.000 0.463 33 R N -0.572 119.994 120.500 0.109 0.000 2.092 33 R HA -0.199 4.142 4.340 0.002 0.000 0.231 33 R C 2.332 178.723 176.300 0.152 0.000 1.119 33 R CA 1.891 58.053 56.100 0.103 0.000 0.970 33 R CB -0.414 29.945 30.300 0.099 0.000 0.864 33 R HN 0.589 nan 8.270 nan 0.000 0.440 34 Y N 1.317 121.665 120.300 0.080 0.000 2.133 34 Y HA -0.177 4.375 4.550 0.003 0.000 0.287 34 Y C 2.138 178.120 175.900 0.138 0.000 1.134 34 Y CA 1.815 59.987 58.100 0.120 0.000 1.133 34 Y CB -0.417 38.114 38.460 0.118 0.000 0.987 34 Y HN -0.012 nan 8.280 nan 0.000 0.502 35 L N 0.219 121.621 121.223 0.298 0.000 2.127 35 L HA -0.243 4.099 4.340 0.002 0.000 0.211 35 L C 2.701 179.638 176.870 0.110 0.000 1.089 35 L CA 1.799 56.785 54.840 0.243 0.000 0.757 35 L CB -0.565 41.707 42.059 0.356 0.000 0.899 35 L HN 0.238 nan 8.230 nan 0.000 0.434 36 R N 0.810 121.334 120.500 0.041 0.000 2.075 36 R HA -0.227 4.114 4.340 0.002 0.000 0.232 36 R C 2.333 178.609 176.300 -0.040 0.000 1.126 36 R CA 1.713 57.793 56.100 -0.034 0.000 0.963 36 R CB -0.039 30.241 30.300 -0.033 0.000 0.858 36 R HN 0.054 nan 8.270 nan 0.000 0.435 37 K N 0.359 120.737 120.400 -0.036 0.000 2.057 37 K HA -0.100 4.221 4.320 0.002 0.000 0.206 37 K C 2.077 178.588 176.600 -0.148 0.000 1.050 37 K CA 1.556 57.817 56.287 -0.042 0.000 0.935 37 K CB -0.208 32.290 32.500 -0.002 0.000 0.715 37 K HN 0.145 nan 8.250 nan 0.000 0.439 38 M N 0.188 119.609 119.600 -0.298 0.000 2.159 38 M HA -0.141 4.341 4.480 0.002 0.000 0.263 38 M C 1.998 177.980 176.300 -0.530 0.000 1.063 38 M CA 1.686 56.550 55.300 -0.727 0.000 1.110 38 M CB -0.346 31.869 32.600 -0.642 0.000 1.374 38 M HN 0.431 nan 8.290 nan 0.000 0.411 39 M N 0.143 119.634 119.600 -0.182 0.000 2.077 39 M HA -0.233 4.249 4.480 0.002 0.000 0.261 39 M C 1.282 177.520 176.300 -0.104 0.000 1.070 39 M CA 1.971 57.218 55.300 -0.088 0.000 1.125 39 M CB -0.441 32.129 32.600 -0.050 0.000 1.339 39 M HN 0.160 nan 8.290 nan 0.000 0.409 40 D N -0.371 120.008 120.400 -0.035 0.000 2.144 40 D HA -0.129 4.512 4.640 0.002 0.000 0.199 40 D C 1.843 178.111 176.300 -0.054 0.000 0.984 40 D CA 1.744 55.751 54.000 0.012 0.000 0.834 40 D CB -0.359 40.465 40.800 0.041 0.000 0.955 40 D HN 0.410 nan 8.370 nan 0.000 0.465 41 T N 0.075 114.558 114.554 -0.118 0.000 2.770 41 T HA -0.093 4.258 4.350 0.002 0.000 0.263 41 T C 2.145 176.760 174.700 -0.141 0.000 1.039 41 T CA 1.939 63.983 62.100 -0.092 0.000 1.142 41 T CB -0.300 68.528 68.868 -0.067 0.000 0.868 41 T HN 0.323 nan 8.240 nan 0.000 0.435 42 T N -0.904 113.462 114.554 -0.314 0.000 3.023 42 T HA -0.015 4.337 4.350 0.002 0.000 0.266 42 T C 2.070 176.670 174.700 -0.166 0.000 1.093 42 T CA 0.679 62.614 62.100 -0.274 0.000 1.129 42 T CB -0.767 67.826 68.868 -0.458 0.000 0.899 42 T HN 0.399 nan 8.240 nan 0.000 0.491 43 C N 0.542 119.740 119.300 -0.170 0.000 2.865 43 C HA 0.557 5.019 4.460 0.002 0.000 0.280 43 C C 0.921 175.947 174.990 0.060 0.000 1.255 43 C CA -0.801 58.167 59.018 -0.083 0.000 1.705 43 C CB -0.762 26.830 27.740 -0.247 0.000 2.080 43 C HN 0.500 nan 8.230 nan 0.000 0.591 44 L N -0.052 121.172 121.223 0.002 0.000 2.331 44 L HA 0.697 5.039 4.340 0.002 0.000 0.268 44 L C 1.335 178.211 176.870 0.011 0.000 1.015 44 L CA 0.425 55.312 54.840 0.079 0.000 0.807 44 L CB 0.579 42.654 42.059 0.027 0.000 1.293 44 L HN 0.315 nan 8.230 nan 0.000 0.451 45 G N -0.032 108.792 108.800 0.039 0.000 2.217 45 G HA2 -0.201 3.760 3.960 0.002 0.000 0.246 45 G HA3 -0.201 3.760 3.960 0.002 0.000 0.246 45 G C 0.469 175.277 174.900 -0.153 0.000 0.990 45 G CA -0.088 45.007 45.100 -0.009 0.000 0.627 45 G HN 1.034 nan 8.290 nan 0.000 0.522 46 G N -0.546 108.003 108.800 -0.419 0.000 2.516 46 G HA2 0.508 4.470 3.960 0.002 0.000 0.276 46 G HA3 0.508 4.470 3.960 0.002 0.000 0.276 46 G C 0.823 175.402 174.900 -0.536 0.000 1.390 46 G CA 0.383 45.232 45.100 -0.419 0.000 1.050 46 G HN 0.314 nan 8.290 nan 0.000 0.519 47 K N -1.490 118.725 120.400 -0.308 0.000 2.379 47 K HA 0.107 4.429 4.320 0.002 0.000 0.194 47 K C -0.182 176.416 176.600 -0.003 0.000 1.031 47 K CA -0.005 56.221 56.287 -0.103 0.000 1.037 47 K CB 0.094 32.589 32.500 -0.008 0.000 0.824 47 K HN 0.462 nan 8.250 nan 0.000 0.516 48 Y N -0.482 119.814 120.300 -0.007 0.000 4.409 48 Y HA -0.345 4.207 4.550 0.003 0.000 0.228 48 Y C 0.740 176.532 175.900 -0.181 0.000 1.108 48 Y CA 0.528 58.585 58.100 -0.072 0.000 1.955 48 Y CB -3.066 35.357 38.460 -0.062 0.000 1.615 48 Y HN 0.277 nan 8.280 nan 0.000 0.665 49 N N 0.332 118.990 118.700 -0.069 0.000 2.058 49 N HA -0.182 4.559 4.740 0.002 0.000 0.191 49 N C 1.799 177.170 175.510 -0.233 0.000 1.037 49 N CA 1.507 54.461 53.050 -0.161 0.000 0.848 49 N CB -0.170 38.191 38.487 -0.210 0.000 1.021 49 N HN 0.488 nan 8.380 nan 0.000 0.422 50 R N 0.373 120.730 120.500 -0.239 0.000 2.083 50 R HA -0.090 4.251 4.340 0.002 0.000 0.237 50 R C 2.477 178.668 176.300 -0.181 0.000 1.137 50 R CA 1.413 57.374 56.100 -0.231 0.000 0.951 50 R CB -0.680 29.521 30.300 -0.166 0.000 0.851 50 R HN 0.269 nan 8.270 nan 0.000 0.434 51 G N 1.384 110.076 108.800 -0.180 0.000 2.453 51 G HA2 -0.217 3.745 3.960 0.002 0.000 0.215 51 G HA3 -0.217 3.745 3.960 0.002 0.000 0.215 51 G C 1.444 175.969 174.900 -0.625 0.000 1.201 51 G CA 0.469 45.361 45.100 -0.347 0.000 0.784 51 G HN 0.124 nan 8.290 nan 0.000 0.545 52 L N 0.783 121.607 121.223 -0.664 0.000 2.265 52 L HA -0.073 4.269 4.340 0.002 0.000 0.215 52 L C 3.039 179.712 176.870 -0.329 0.000 1.117 52 L CA 1.167 55.665 54.840 -0.570 0.000 0.782 52 L CB -0.595 41.219 42.059 -0.408 0.000 0.914 52 L HN 0.189 nan 8.230 nan 0.000 0.441 53 T N -0.617 113.779 114.554 -0.262 0.000 2.821 53 T HA -0.121 4.230 4.350 0.002 0.000 0.267 53 T C 2.059 176.679 174.700 -0.134 0.000 1.046 53 T CA 1.101 63.094 62.100 -0.178 0.000 1.139 53 T CB -0.092 68.668 68.868 -0.180 0.000 0.871 53 T HN 0.075 nan 8.240 nan 0.000 0.454 54 V N 1.598 121.423 119.914 -0.148 0.000 2.255 54 V HA -0.168 3.954 4.120 0.002 0.000 0.247 54 V C 2.389 178.427 176.094 -0.093 0.000 1.051 54 V CA 1.570 63.815 62.300 -0.092 0.000 1.018 54 V CB -0.644 31.133 31.823 -0.077 0.000 0.641 54 V HN 0.479 nan 8.190 nan 0.000 0.445 55 I N 0.336 120.815 120.570 -0.152 0.000 2.127 55 I HA -0.291 3.880 4.170 0.002 0.000 0.241 55 I C 2.422 178.489 176.117 -0.083 0.000 1.075 55 I CA 2.318 63.547 61.300 -0.119 0.000 1.334 55 I CB -0.562 37.331 38.000 -0.179 0.000 1.040 55 I HN 0.403 nan 8.210 nan 0.000 0.405 56 D N 0.667 121.005 120.400 -0.102 0.000 2.106 56 D HA -0.180 4.462 4.640 0.002 0.000 0.191 56 D C 2.121 178.405 176.300 -0.027 0.000 0.997 56 D CA 1.634 55.593 54.000 -0.068 0.000 0.834 56 D CB 0.032 40.783 40.800 -0.083 0.000 0.956 56 D HN 0.076 nan 8.370 nan 0.000 0.448 57 V N 0.878 120.786 119.914 -0.010 0.000 2.233 57 V HA -0.279 3.842 4.120 0.002 0.000 0.247 57 V C 2.632 178.756 176.094 0.051 0.000 1.050 57 V CA 2.032 64.372 62.300 0.066 0.000 1.010 57 V CB -1.237 30.665 31.823 0.131 0.000 0.637 57 V HN 0.392 nan 8.190 nan 0.000 0.444 58 A N -0.746 122.080 122.820 0.010 0.000 1.915 58 A HA -0.365 3.957 4.320 0.002 0.000 0.220 58 A C 2.264 179.853 177.584 0.008 0.000 1.198 58 A CA 2.591 54.626 52.037 -0.002 0.000 0.647 58 A CB -0.662 18.329 19.000 -0.016 0.000 0.825 58 A HN 0.651 nan 8.150 nan 0.000 0.456 59 E N -0.552 119.651 120.200 0.004 0.000 2.028 59 E HA -0.120 4.231 4.350 0.002 0.000 0.191 59 E C 2.308 178.917 176.600 0.015 0.000 0.988 59 E CA 1.133 57.538 56.400 0.007 0.000 0.799 59 E CB -0.107 29.592 29.700 -0.002 0.000 0.755 59 E HN 0.598 nan 8.360 nan 0.000 0.447 60 S N 0.823 116.535 115.700 0.019 0.000 2.413 60 S HA -0.188 4.284 4.470 0.002 0.000 0.237 60 S C 1.726 176.350 174.600 0.040 0.000 1.044 60 S CA 0.818 59.035 58.200 0.029 0.000 1.024 60 S CB -0.117 63.108 63.200 0.042 0.000 0.829 60 S HN 0.239 nan 8.310 nan 0.000 0.475 61 L N 0.272 121.520 121.223 0.041 0.000 2.209 61 L HA 0.181 4.522 4.340 0.002 0.000 0.207 61 L C 0.496 177.376 176.870 0.017 0.000 1.094 61 L CA 0.536 55.394 54.840 0.030 0.000 0.790 61 L CB -1.328 40.740 42.059 0.016 0.000 0.932 61 L HN 0.293 nan 8.230 nan 0.000 0.447 62 L N 2.064 123.297 121.223 0.016 0.000 2.838 62 L HA -0.080 4.261 4.340 0.002 0.000 0.287 62 L C 0.489 177.367 176.870 0.013 0.000 1.124 62 L CA 0.850 55.699 54.840 0.015 0.000 1.091 62 L CB -1.172 40.897 42.059 0.017 0.000 1.448 62 L HN 0.519 nan 8.230 nan 0.000 0.455 63 S N 2.379 118.086 115.700 0.012 0.000 4.687 63 S HA 0.032 4.504 4.470 0.002 0.000 0.051 63 S C -0.867 173.738 174.600 0.008 0.000 0.862 63 S CA -0.698 57.508 58.200 0.010 0.000 0.894 63 S CB -1.552 61.654 63.200 0.010 0.000 0.339 63 S HN 0.345 nan 8.310 nan 0.000 0.802 75 G N 1.130 109.941 108.800 0.017 0.000 2.464 75 G HA2 0.247 4.208 3.960 0.002 0.000 0.217 75 G HA3 0.247 4.208 3.960 0.002 0.000 0.217 75 G C 1.596 176.509 174.900 0.022 0.000 1.138 75 G CA 1.283 46.394 45.100 0.019 0.000 0.793 75 G HN 0.508 nan 8.290 nan 0.000 0.539 76 A N 0.546 123.378 122.820 0.020 0.000 1.903 76 A HA 0.187 4.508 4.320 0.002 0.000 0.213 76 A C 2.401 180.004 177.584 0.031 0.000 1.185 76 A CA 0.906 52.956 52.037 0.022 0.000 0.628 76 A CB -0.289 18.721 19.000 0.016 0.000 0.830 76 A HN 0.164 nan 8.150 nan 0.000 0.446 77 R N -0.238 120.280 120.500 0.031 0.000 2.097 77 R HA -0.169 4.173 4.340 0.002 0.000 0.236 77 R C 2.414 178.743 176.300 0.048 0.000 1.135 77 R CA 1.861 57.984 56.100 0.039 0.000 0.934 77 R CB -0.642 29.677 30.300 0.032 0.000 0.846 77 R HN 0.610 nan 8.270 nan 0.000 0.431 78 R N 1.072 121.596 120.500 0.040 0.000 2.119 78 R HA -0.205 4.137 4.340 0.002 0.000 0.246 78 R C 2.223 178.558 176.300 0.059 0.000 1.146 78 R CA 2.212 58.338 56.100 0.043 0.000 0.962 78 R CB -0.216 30.104 30.300 0.034 0.000 0.863 78 R HN 0.121 nan 8.270 nan 0.000 0.442 79 K N -0.079 120.355 120.400 0.057 0.000 2.211 79 K HA -0.138 4.183 4.320 0.002 0.000 0.203 79 K C 2.236 178.898 176.600 0.103 0.000 1.050 79 K CA 0.930 57.259 56.287 0.071 0.000 0.945 79 K CB -0.014 32.514 32.500 0.047 0.000 0.732 79 K HN 0.077 nan 8.250 nan 0.000 0.451 80 R N 0.490 121.048 120.500 0.097 0.000 2.075 80 R HA -0.013 4.329 4.340 0.002 0.000 0.220 80 R C 2.046 178.450 176.300 0.174 0.000 1.118 80 R CA 0.909 57.091 56.100 0.136 0.000 0.986 80 R CB -0.282 30.080 30.300 0.103 0.000 0.884 80 R HN 0.058 nan 8.270 nan 0.000 0.439 81 V N 2.114 122.101 119.914 0.122 0.000 2.332 81 V HA -0.260 3.861 4.120 0.002 0.000 0.248 81 V C 2.530 178.685 176.094 0.101 0.000 1.055 81 V CA 1.639 64.000 62.300 0.101 0.000 1.038 81 V CB -0.446 31.412 31.823 0.059 0.000 0.651 81 V HN 0.300 nan 8.190 nan 0.000 0.450 82 L N -0.796 120.489 121.223 0.102 0.000 2.131 82 L HA -0.203 4.139 4.340 0.002 0.000 0.210 82 L C 2.511 179.456 176.870 0.125 0.000 1.092 82 L CA 1.888 56.783 54.840 0.092 0.000 0.759 82 L CB -0.667 41.443 42.059 0.084 0.000 0.903 82 L HN 0.464 nan 8.230 nan 0.000 0.435 83 H N -0.059 119.063 119.070 0.087 0.000 2.403 83 H HA -0.128 4.429 4.556 0.002 0.000 0.298 83 H C 1.812 177.219 175.328 0.133 0.000 1.059 83 H CA 1.506 57.607 56.048 0.088 0.000 1.363 83 H CB 0.228 30.035 29.762 0.074 0.000 1.410 83 H HN 0.181 nan 8.280 nan 0.000 0.528 84 D N 0.134 120.707 120.400 0.289 0.000 2.178 84 D HA -0.099 4.543 4.640 0.002 0.000 0.201 84 D C 2.136 178.572 176.300 0.228 0.000 0.980 84 D CA 1.171 55.414 54.000 0.406 0.000 0.842 84 D CB -0.498 40.505 40.800 0.338 0.000 0.948 84 D HN 0.537 nan 8.370 nan 0.000 0.472 85 A N 0.152 123.029 122.820 0.095 0.000 1.933 85 A HA -0.173 4.149 4.320 0.002 0.000 0.218 85 A C 2.465 180.080 177.584 0.052 0.000 1.175 85 A CA 1.091 53.149 52.037 0.035 0.000 0.628 85 A CB -0.871 18.129 19.000 0.000 0.000 0.814 85 A HN 0.337 nan 8.150 nan 0.000 0.444 86 C N -1.374 117.951 119.300 0.042 0.000 2.446 86 C HA -0.037 4.424 4.460 0.002 0.000 0.277 86 C C 2.757 177.818 174.990 0.119 0.000 1.275 86 C CA 1.023 60.105 59.018 0.108 0.000 1.727 86 C CB -1.136 26.610 27.740 0.010 0.000 2.010 86 C HN 0.465 nan 8.230 nan 0.000 0.486 87 V N -0.129 119.772 119.914 -0.020 0.000 2.261 87 V HA -0.260 3.862 4.120 0.002 0.000 0.246 87 V C 2.458 178.642 176.094 0.150 0.000 1.047 87 V CA 2.263 64.533 62.300 -0.051 0.000 1.015 87 V CB -0.870 30.765 31.823 -0.314 0.000 0.642 87 V HN 0.654 nan 8.190 nan 0.000 0.446 88 C N 0.912 120.370 119.300 0.262 0.000 2.419 88 C HA -0.046 4.416 4.460 0.002 0.000 0.281 88 C C 2.869 177.967 174.990 0.180 0.000 1.336 88 C CA 0.644 59.791 59.018 0.216 0.000 1.770 88 C CB -1.746 26.079 27.740 0.141 0.000 1.929 88 C HN 0.715 nan 8.230 nan 0.000 0.509 89 G N -0.807 108.088 108.800 0.157 0.000 2.418 89 G HA2 -0.242 3.720 3.960 0.002 0.000 0.217 89 G HA3 -0.242 3.720 3.960 0.002 0.000 0.217 89 G C 1.360 176.397 174.900 0.228 0.000 1.158 89 G CA 0.527 45.703 45.100 0.127 0.000 0.771 89 G HN 0.679 nan 8.290 nan 0.000 0.545 90 W N 0.246 121.763 121.300 0.361 0.000 2.476 90 W HA 0.240 4.901 4.660 0.002 0.000 0.281 90 W C 2.862 179.557 176.519 0.295 0.000 1.230 90 W CA 0.027 57.563 57.345 0.319 0.000 1.287 90 W CB -0.097 29.386 29.460 0.037 0.000 1.108 90 W HN 0.084 nan 8.180 nan 0.000 0.567 91 M N -0.155 119.637 119.600 0.321 0.000 2.144 91 M HA -0.256 4.225 4.480 0.002 0.000 0.260 91 M C 1.786 178.398 176.300 0.519 0.000 1.067 91 M CA 1.792 57.213 55.300 0.201 0.000 1.095 91 M CB -0.648 31.875 32.600 -0.128 0.000 1.365 91 M HN 0.029 nan 8.290 nan 0.000 0.406 92 I N -0.755 120.132 120.570 0.528 0.000 2.333 92 I HA -0.192 3.980 4.170 0.002 0.000 0.246 92 I C 2.353 178.774 176.117 0.506 0.000 1.106 92 I CA 0.787 62.413 61.300 0.543 0.000 1.411 92 I CB -0.502 37.716 38.000 0.363 0.000 1.082 92 I HN 0.229 nan 8.210 nan 0.000 0.420 93 E N 0.846 121.359 120.200 0.521 0.000 2.110 93 E HA -0.171 4.180 4.350 0.002 0.000 0.193 93 E C 2.161 179.103 176.600 0.569 0.000 0.988 93 E CA 1.454 58.170 56.400 0.527 0.000 0.804 93 E CB -0.293 29.790 29.700 0.638 0.000 0.745 93 E HN 0.482 nan 8.360 nan 0.000 0.458 94 F N 0.238 120.460 119.950 0.453 0.000 2.259 94 F HA -0.138 4.390 4.527 0.002 0.000 0.298 94 F C 2.286 178.290 175.800 0.340 0.000 1.088 94 F CA 0.208 58.441 58.000 0.388 0.000 1.358 94 F CB 0.031 39.261 39.000 0.383 0.000 1.040 94 F HN 0.042 nan 8.300 nan 0.000 0.505 95 L N 0.275 121.835 121.223 0.563 0.000 2.179 95 L HA -0.145 4.196 4.340 0.002 0.000 0.208 95 L C 2.357 179.471 176.870 0.407 0.000 1.096 95 L CA 1.484 56.581 54.840 0.428 0.000 0.779 95 L CB -0.746 41.590 42.059 0.461 0.000 0.922 95 L HN 0.115 nan 8.230 nan 0.000 0.443 96 Q N -0.094 119.977 119.800 0.451 0.000 2.119 96 Q HA -0.095 4.247 4.340 0.002 0.000 0.201 96 Q C 2.076 178.263 176.000 0.311 0.000 0.972 96 Q CA 2.001 58.079 55.803 0.458 0.000 0.847 96 Q CB -0.376 28.622 28.738 0.432 0.000 0.903 96 Q HN 0.504 nan 8.270 nan 0.000 0.433 97 A N 0.497 123.458 122.820 0.235 0.000 1.898 97 A HA -0.216 4.106 4.320 0.002 0.000 0.216 97 A C 2.193 179.819 177.584 0.069 0.000 1.181 97 A CA 1.565 53.660 52.037 0.097 0.000 0.620 97 A CB -1.178 17.808 19.000 -0.022 0.000 0.819 97 A HN 0.732 nan 8.150 nan 0.000 0.442 98 H N -1.778 117.297 119.070 0.008 0.000 2.321 98 H HA -0.183 4.374 4.556 0.002 0.000 0.300 98 H C 1.741 176.999 175.328 -0.117 0.000 1.087 98 H CA 2.197 58.183 56.048 -0.102 0.000 1.319 98 H CB -0.293 29.363 29.762 -0.176 0.000 1.379 98 H HN 0.517 nan 8.280 nan 0.000 0.501 99 Y N -0.046 120.301 120.300 0.078 0.000 2.373 99 Y HA -0.084 4.467 4.550 0.002 0.000 0.293 99 Y C 2.541 178.423 175.900 -0.031 0.000 1.129 99 Y CA 0.391 58.481 58.100 -0.016 0.000 1.226 99 Y CB -0.096 38.349 38.460 -0.025 0.000 1.000 99 Y HN 0.164 nan 8.280 nan 0.000 0.549 100 L N -1.460 119.862 121.223 0.166 0.000 2.109 100 L HA -0.124 4.217 4.340 0.002 0.000 0.207 100 L C 2.321 179.243 176.870 0.086 0.000 1.086 100 L CA 1.066 55.986 54.840 0.133 0.000 0.760 100 L CB -1.043 41.099 42.059 0.138 0.000 0.910 100 L HN 0.008 nan 8.230 nan 0.000 0.437 101 V N -0.446 119.483 119.914 0.025 0.000 2.261 101 V HA -0.232 3.889 4.120 0.002 0.000 0.246 101 V C 2.517 178.609 176.094 -0.004 0.000 1.047 101 V CA 1.537 63.865 62.300 0.046 0.000 1.015 101 V CB -0.428 31.375 31.823 -0.034 0.000 0.642 101 V HN 0.428 nan 8.190 nan 0.000 0.446 102 E N -0.073 120.057 120.200 -0.116 0.000 2.077 102 E HA -0.246 4.106 4.350 0.002 0.000 0.193 102 E C 2.032 178.597 176.600 -0.058 0.000 0.989 102 E CA 1.461 57.786 56.400 -0.124 0.000 0.800 102 E CB -0.573 28.999 29.700 -0.213 0.000 0.746 102 E HN 0.704 nan 8.360 nan 0.000 0.452 103 D N 1.173 121.579 120.400 0.011 0.000 2.117 103 D HA -0.169 4.472 4.640 0.002 0.000 0.198 103 D C 1.093 177.396 176.300 0.006 0.000 0.982 103 D CA 0.886 54.908 54.000 0.036 0.000 0.828 103 D CB 0.096 40.949 40.800 0.088 0.000 0.967 103 D HN -0.038 nan 8.370 nan 0.000 0.464 104 D N 0.351 120.769 120.400 0.030 0.000 2.221 104 D HA -0.114 4.528 4.640 0.002 0.000 0.204 104 D C 2.185 178.373 176.300 -0.187 0.000 0.982 104 D CA 0.465 54.506 54.000 0.068 0.000 0.857 104 D CB -0.027 40.922 40.800 0.248 0.000 0.934 104 D HN 0.462 nan 8.370 nan 0.000 0.475 105 I N -0.054 120.268 120.570 -0.413 0.000 2.296 105 I HA -0.165 4.007 4.170 0.002 0.000 0.242 105 I C 2.431 178.363 176.117 -0.308 0.000 1.087 105 I CA 0.519 61.387 61.300 -0.719 0.000 1.393 105 I CB -0.172 37.517 38.000 -0.519 0.000 1.093 105 I HN -0.104 nan 8.210 nan 0.000 0.421 106 M N 0.452 119.961 119.600 -0.152 0.000 2.149 106 M HA -0.221 4.260 4.480 0.002 0.000 0.261 106 M C 1.030 177.319 176.300 -0.017 0.000 1.064 106 M CA 1.669 56.936 55.300 -0.054 0.000 1.102 106 M CB -0.445 32.150 32.600 -0.007 0.000 1.369 106 M HN 0.168 nan 8.290 nan 0.000 0.408 107 D N -0.657 119.736 120.400 -0.012 0.000 2.339 107 D HA 0.011 4.652 4.640 0.002 0.000 0.217 107 D C 0.352 176.674 176.300 0.037 0.000 1.050 107 D CA 0.292 54.307 54.000 0.026 0.000 0.856 107 D CB -0.356 40.472 40.800 0.045 0.000 0.922 107 D HN 0.301 nan 8.370 nan 0.000 0.518 108 N N -0.021 118.691 118.700 0.021 0.000 2.714 108 N HA -0.205 4.536 4.740 0.002 0.000 0.250 108 N C -0.786 174.834 175.510 0.182 0.000 1.117 108 N CA 0.537 53.650 53.050 0.105 0.000 0.719 108 N CB -1.191 37.341 38.487 0.074 0.000 1.081 108 N HN -0.071 nan 8.380 nan 0.000 0.557 109 S N -1.360 114.454 115.700 0.190 0.000 2.598 109 S HA 0.233 4.704 4.470 0.002 0.000 0.256 109 S C 1.484 176.204 174.600 0.201 0.000 1.350 109 S CA -0.011 58.291 58.200 0.171 0.000 0.984 109 S CB 1.474 64.765 63.200 0.153 0.000 0.930 109 S HN 0.183 nan 8.310 nan 0.000 0.577 110 V N -0.191 119.781 119.914 0.097 0.000 3.219 110 V HA 0.158 4.280 4.120 0.002 0.000 0.240 110 V C 0.806 176.904 176.094 0.006 0.000 1.222 110 V CA 0.958 63.271 62.300 0.021 0.000 1.181 110 V CB 0.405 32.224 31.823 -0.006 0.000 0.941 110 V HN 0.989 nan 8.190 nan 0.000 0.471 111 T N -0.381 114.197 114.554 0.040 0.000 2.901 111 T HA 0.809 5.161 4.350 0.002 0.000 0.293 111 T C -0.858 173.889 174.700 0.079 0.000 1.084 111 T CA -0.776 61.350 62.100 0.043 0.000 1.008 111 T CB 3.060 71.939 68.868 0.019 0.000 1.170 111 T HN 0.167 nan 8.240 nan 0.000 0.509 112 R N 0.375 120.930 120.500 0.092 0.000 2.515 112 R HA 0.532 4.874 4.340 0.002 0.000 0.278 112 R C -0.580 175.773 176.300 0.088 0.000 1.107 112 R CA -0.513 55.647 56.100 0.100 0.000 0.945 112 R CB 0.620 31.004 30.300 0.140 0.000 1.219 112 R HN 0.835 nan 8.270 nan 0.000 0.434 113 R N 3.424 123.960 120.500 0.060 0.000 3.322 113 R HA -0.241 4.101 4.340 0.002 0.000 0.253 113 R C 0.664 176.994 176.300 0.051 0.000 0.987 113 R CA 1.132 57.260 56.100 0.045 0.000 0.666 113 R CB -1.785 28.537 30.300 0.038 0.000 1.072 113 R HN 1.239 nan 8.270 nan 0.000 0.447 114 G N -1.219 107.607 108.800 0.044 0.000 2.253 114 G HA2 -0.391 3.570 3.960 0.002 0.000 0.251 114 G HA3 -0.391 3.570 3.960 0.002 0.000 0.251 114 G C 0.133 175.057 174.900 0.039 0.000 0.998 114 G CA 1.028 46.150 45.100 0.037 0.000 0.621 114 G HN 0.406 nan 8.290 nan 0.000 0.524 115 K N 0.992 121.431 120.400 0.065 0.000 2.316 115 K HA 0.696 5.017 4.320 0.002 0.000 0.234 115 K C -2.533 174.098 176.600 0.052 0.000 1.054 115 K CA -1.986 54.337 56.287 0.061 0.000 0.879 115 K CB 1.594 34.186 32.500 0.152 0.000 1.252 115 K HN 0.062 nan 8.250 nan 0.000 0.471 116 P HA 0.121 nan 4.420 nan 0.000 0.274 116 P C -0.361 177.006 177.300 0.111 0.000 1.231 116 P CA -0.442 62.628 63.100 -0.050 0.000 0.790 116 P CB 0.510 32.074 31.700 -0.227 0.000 0.951 117 C N 2.036 121.383 119.300 0.079 0.000 2.692 117 C HA -0.078 4.383 4.460 0.002 0.000 0.409 117 C C 2.280 177.442 174.990 0.287 0.000 1.284 117 C CA -0.326 58.816 59.018 0.206 0.000 1.909 117 C CB -1.248 26.642 27.740 0.250 0.000 2.713 117 C HN 0.762 nan 8.230 nan 0.000 0.649 118 W N 1.799 123.208 121.300 0.181 0.000 2.317 118 W HA -0.223 4.438 4.660 0.003 0.000 0.318 118 W C 2.073 178.683 176.519 0.152 0.000 1.227 118 W CA 2.262 59.662 57.345 0.091 0.000 1.269 118 W CB -0.530 28.943 29.460 0.021 0.000 1.155 118 W HN 0.981 nan 8.180 nan 0.000 0.484 119 Y N 0.836 121.144 120.300 0.013 0.000 2.680 119 Y HA 0.070 4.621 4.550 0.002 0.000 0.303 119 Y C 1.663 177.511 175.900 -0.087 0.000 1.166 119 Y CA 0.950 59.001 58.100 -0.083 0.000 1.344 119 Y CB -1.136 37.342 38.460 0.029 0.000 1.002 119 Y HN -0.088 nan 8.280 nan 0.000 0.537 120 R N -0.587 119.579 120.500 -0.557 0.000 2.472 120 R HA 0.123 4.465 4.340 0.002 0.000 0.279 120 R C -0.586 175.538 176.300 -0.294 0.000 0.953 120 R CA -0.303 55.486 56.100 -0.519 0.000 1.088 120 R CB -0.115 29.827 30.300 -0.597 0.000 1.197 120 R HN 0.328 nan 8.270 nan 0.000 0.536 121 H N 1.367 120.194 119.070 -0.405 0.000 2.707 121 H HA 0.083 4.640 4.556 0.002 0.000 0.359 121 H C -1.425 173.736 175.328 -0.278 0.000 1.113 121 H CA -1.397 54.440 56.048 -0.352 0.000 1.422 121 H CB 0.941 30.375 29.762 -0.546 0.000 1.443 121 H HN -0.199 nan 8.280 nan 0.000 0.591 122 P HA -0.217 nan 4.420 nan 0.000 0.215 122 P C 0.900 178.161 177.300 -0.064 0.000 1.163 122 P CA 1.669 64.710 63.100 -0.098 0.000 0.894 122 P CB 0.316 31.968 31.700 -0.080 0.000 0.791 123 D N -1.001 119.377 120.400 -0.037 0.000 2.342 123 D HA 0.048 4.690 4.640 0.002 0.000 0.221 123 D C -0.549 175.752 176.300 0.002 0.000 1.101 123 D CA 0.147 54.148 54.000 0.002 0.000 0.837 123 D CB 0.253 41.091 40.800 0.064 0.000 0.938 123 D HN -0.065 nan 8.370 nan 0.000 0.508 124 V N 2.003 121.851 119.914 -0.109 0.000 2.334 124 V HA 0.193 4.315 4.120 0.002 0.000 0.281 124 V C 0.712 176.738 176.094 -0.114 0.000 1.016 124 V CA -0.729 61.469 62.300 -0.170 0.000 0.832 124 V CB 1.124 32.549 31.823 -0.663 0.000 0.999 124 V HN 0.130 nan 8.190 nan 0.000 0.439 125 T N 1.544 116.082 114.554 -0.026 0.000 2.904 125 T HA 0.264 4.615 4.350 0.002 0.000 0.290 125 T C 1.284 176.010 174.700 0.043 0.000 1.018 125 T CA 0.034 62.134 62.100 0.000 0.000 1.075 125 T CB 1.814 70.687 68.868 0.009 0.000 0.986 125 T HN 0.315 nan 8.240 nan 0.000 0.523 126 V N 2.152 122.112 119.914 0.075 0.000 2.380 126 V HA -0.208 3.913 4.120 0.002 0.000 0.251 126 V C 2.752 178.903 176.094 0.096 0.000 1.063 126 V CA 2.478 64.862 62.300 0.139 0.000 1.055 126 V CB -0.857 31.056 31.823 0.151 0.000 0.657 126 V HN 1.031 nan 8.190 nan 0.000 0.455 127 Q N -0.688 119.150 119.800 0.063 0.000 2.187 127 Q HA -0.183 4.159 4.340 0.002 0.000 0.199 127 Q C 2.308 178.345 176.000 0.063 0.000 0.957 127 Q CA 2.243 58.075 55.803 0.049 0.000 0.857 127 Q CB -1.572 27.184 28.738 0.030 0.000 0.929 127 Q HN 0.679 nan 8.270 nan 0.000 0.453 128 C N 1.148 120.495 119.300 0.078 0.000 2.466 128 C HA 0.234 4.695 4.460 0.002 0.000 0.278 128 C C 2.991 178.099 174.990 0.198 0.000 1.288 128 C CA 1.152 60.236 59.018 0.112 0.000 1.722 128 C CB -1.140 26.664 27.740 0.107 0.000 2.017 128 C HN 0.654 nan 8.230 nan 0.000 0.488 129 A N 0.718 123.676 122.820 0.230 0.000 1.948 129 A HA -0.142 4.180 4.320 0.002 0.000 0.220 129 A C 2.053 179.776 177.584 0.231 0.000 1.177 129 A CA 2.114 54.374 52.037 0.371 0.000 0.636 129 A CB -0.753 18.446 19.000 0.333 0.000 0.815 129 A HN 0.689 nan 8.150 nan 0.000 0.449 130 I N -0.573 120.069 120.570 0.121 0.000 2.163 130 I HA -0.283 3.889 4.170 0.002 0.000 0.243 130 I C 2.448 178.580 176.117 0.025 0.000 1.085 130 I CA 1.931 63.256 61.300 0.041 0.000 1.347 130 I CB -0.457 37.555 38.000 0.021 0.000 1.044 130 I HN 0.457 nan 8.210 nan 0.000 0.408 131 N N 0.796 119.523 118.700 0.046 0.000 2.216 131 N HA -0.181 4.561 4.740 0.002 0.000 0.183 131 N C 1.461 176.968 175.510 -0.005 0.000 1.017 131 N CA 1.224 54.285 53.050 0.018 0.000 0.861 131 N CB 0.007 38.508 38.487 0.023 0.000 0.986 131 N HN 0.159 nan 8.380 nan 0.000 0.428 132 D N -0.536 119.899 120.400 0.058 0.000 2.158 132 D HA -0.117 4.525 4.640 0.002 0.000 0.197 132 D C 1.795 178.011 176.300 -0.140 0.000 0.995 132 D CA 1.311 55.309 54.000 -0.004 0.000 0.846 132 D CB -0.763 40.143 40.800 0.176 0.000 0.941 132 D HN 0.477 nan 8.370 nan 0.000 0.456 133 G N 0.711 109.460 108.800 -0.084 0.000 2.418 133 G HA2 -0.185 3.777 3.960 0.002 0.000 0.217 133 G HA3 -0.185 3.777 3.960 0.002 0.000 0.217 133 G C 1.814 176.704 174.900 -0.017 0.000 1.158 133 G CA 0.213 45.224 45.100 -0.149 0.000 0.771 133 G HN 0.257 nan 8.290 nan 0.000 0.545 134 L N -0.117 121.097 121.223 -0.016 0.000 2.046 134 L HA -0.020 4.322 4.340 0.002 0.000 0.208 134 L C 2.913 179.724 176.870 -0.098 0.000 1.077 134 L CA 0.575 55.428 54.840 0.022 0.000 0.747 134 L CB -0.444 41.608 42.059 -0.012 0.000 0.896 134 L HN 0.189 nan 8.230 nan 0.000 0.432 135 L N -0.493 120.579 121.223 -0.253 0.000 2.079 135 L HA -0.260 4.081 4.340 0.002 0.000 0.210 135 L C 2.550 178.981 176.870 -0.733 0.000 1.081 135 L CA 1.188 55.682 54.840 -0.577 0.000 0.752 135 L CB -0.466 41.151 42.059 -0.736 0.000 0.896 135 L HN 0.268 nan 8.230 nan 0.000 0.433 136 L N -0.214 120.761 121.223 -0.413 0.000 2.042 136 L HA -0.264 4.078 4.340 0.002 0.000 0.210 136 L C 2.664 179.621 176.870 0.145 0.000 1.076 136 L CA 1.500 56.288 54.840 -0.087 0.000 0.749 136 L CB -0.385 41.675 42.059 0.001 0.000 0.893 136 L HN 0.217 nan 8.230 nan 0.000 0.432 137 K N -0.665 119.768 120.400 0.054 0.000 2.155 137 K HA -0.081 4.240 4.320 0.002 0.000 0.203 137 K C 2.214 178.888 176.600 0.124 0.000 1.052 137 K CA 1.036 57.321 56.287 -0.003 0.000 0.948 137 K CB 0.122 32.397 32.500 -0.376 0.000 0.728 137 K HN 0.060 nan 8.250 nan 0.000 0.448 138 S N 0.091 115.819 115.700 0.046 0.000 2.368 138 S HA -0.125 4.346 4.470 0.002 0.000 0.225 138 S C 1.284 176.024 174.600 0.234 0.000 1.030 138 S CA 1.058 59.321 58.200 0.104 0.000 0.999 138 S CB -0.312 62.862 63.200 -0.044 0.000 0.844 138 S HN 0.413 nan 8.310 nan 0.000 0.459 139 W N 2.298 123.656 121.300 0.096 0.000 2.325 139 W HA -0.159 4.503 4.660 0.003 0.000 0.299 139 W C 2.898 179.402 176.519 -0.025 0.000 1.215 139 W CA 1.641 59.008 57.345 0.037 0.000 1.244 139 W CB -1.919 27.620 29.460 0.132 0.000 1.140 139 W HN 0.505 nan 8.180 nan 0.000 0.523 140 T N -2.807 111.897 114.554 0.249 0.000 2.699 140 T HA -0.290 4.062 4.350 0.002 0.000 0.268 140 T C 1.579 176.222 174.700 -0.095 0.000 1.036 140 T CA 2.089 64.199 62.100 0.016 0.000 1.147 140 T CB -0.861 68.037 68.868 0.050 0.000 0.862 140 T HN 0.225 nan 8.240 nan 0.000 0.446 141 H N 0.351 119.464 119.070 0.072 0.000 2.363 141 H HA 0.171 4.728 4.556 0.003 0.000 0.301 141 H C 2.509 177.896 175.328 0.098 0.000 1.074 141 H CA 1.649 57.738 56.048 0.068 0.000 1.354 141 H CB -0.162 29.656 29.762 0.092 0.000 1.397 141 H HN 0.165 nan 8.280 nan 0.000 0.516 142 M N 0.345 120.101 119.600 0.260 0.000 2.108 142 M HA -0.170 4.311 4.480 0.002 0.000 0.261 142 M C 2.416 178.874 176.300 0.264 0.000 1.066 142 M CA 1.531 56.980 55.300 0.247 0.000 1.107 142 M CB -0.922 31.805 32.600 0.211 0.000 1.356 142 M HN 0.521 nan 8.290 nan 0.000 0.406 143 M N -1.184 118.517 119.600 0.169 0.000 2.175 143 M HA 0.047 4.528 4.480 0.002 0.000 0.264 143 M C 2.207 178.562 176.300 0.093 0.000 1.063 143 M CA 1.870 57.274 55.300 0.174 0.000 1.119 143 M CB -0.855 31.745 32.600 0.001 0.000 1.377 143 M HN 0.064 nan 8.290 nan 0.000 0.415 144 A N 0.888 123.708 122.820 0.000 0.000 1.873 144 A HA -0.101 4.220 4.320 0.002 0.000 0.215 144 A C 2.187 179.800 177.584 0.049 0.000 1.186 144 A CA 1.976 53.994 52.037 -0.032 0.000 0.616 144 A CB -0.681 18.370 19.000 0.084 0.000 0.823 144 A HN 0.563 nan 8.150 nan 0.000 0.442 145 M N -0.947 118.722 119.600 0.115 0.000 2.159 145 M HA -0.135 4.346 4.480 0.002 0.000 0.263 145 M C 1.980 178.292 176.300 0.019 0.000 1.063 145 M CA 1.871 57.239 55.300 0.113 0.000 1.110 145 M CB -0.600 32.090 32.600 0.150 0.000 1.374 145 M HN 0.682 nan 8.290 nan 0.000 0.411 146 H N -1.451 117.518 119.070 -0.168 0.000 2.436 146 H HA -0.053 4.504 4.556 0.002 0.000 0.294 146 H C 1.246 176.209 175.328 -0.609 0.000 1.048 146 H CA 1.484 57.243 56.048 -0.481 0.000 1.353 146 H CB 0.066 29.259 29.762 -0.948 0.000 1.414 146 H HN 0.389 nan 8.280 nan 0.000 0.536 147 F N -0.648 119.078 119.950 -0.374 0.000 2.582 147 F HA 0.071 4.600 4.527 0.003 0.000 0.290 147 F C 1.045 176.700 175.800 -0.242 0.000 1.115 147 F CA 0.135 57.877 58.000 -0.430 0.000 1.445 147 F CB 0.184 38.847 39.000 -0.561 0.000 1.126 147 F HN 0.047 nan 8.300 nan 0.000 0.574 148 F N -0.712 119.309 119.950 0.117 0.000 2.647 148 F HA 0.454 4.982 4.527 0.002 0.000 0.300 148 F C 1.849 177.598 175.800 -0.086 0.000 1.106 148 F CA -0.632 57.379 58.000 0.018 0.000 1.313 148 F CB -1.419 37.652 39.000 0.118 0.000 1.007 148 F HN -0.082 nan 8.300 nan 0.000 0.536 149 A N 0.191 123.038 122.820 0.044 0.000 1.927 149 A HA -0.212 4.110 4.320 0.002 0.000 0.220 149 A C 1.861 179.420 177.584 -0.042 0.000 1.185 149 A CA 2.318 54.345 52.037 -0.016 0.000 0.639 149 A CB -0.498 18.451 19.000 -0.084 0.000 0.820 149 A HN 0.263 nan 8.150 nan 0.000 0.451 150 D N -0.773 119.590 120.400 -0.062 0.000 2.339 150 D HA 0.040 4.681 4.640 0.002 0.000 0.217 150 D C 0.118 176.330 176.300 -0.147 0.000 1.050 150 D CA 0.060 54.009 54.000 -0.085 0.000 0.856 150 D CB 0.019 40.775 40.800 -0.073 0.000 0.922 150 D HN 0.210 nan 8.370 nan 0.000 0.518 151 R N 1.247 121.602 120.500 -0.241 0.000 2.340 151 R HA 0.171 4.513 4.340 0.002 0.000 0.300 151 R C -1.589 174.409 176.300 -0.503 0.000 1.069 151 R CA -1.525 54.237 56.100 -0.562 0.000 0.984 151 R CB 0.535 30.093 30.300 -1.238 0.000 1.003 151 R HN -0.082 nan 8.270 nan 0.000 0.459 152 P HA -0.110 nan 4.420 nan 0.000 0.220 152 P C 0.856 178.091 177.300 -0.110 0.000 1.148 152 P CA 0.997 63.992 63.100 -0.174 0.000 0.803 152 P CB -0.021 31.627 31.700 -0.086 0.000 0.782 153 F N -1.452 118.473 119.950 -0.042 0.000 2.748 153 F HA 0.098 4.626 4.527 0.002 0.000 0.299 153 F C 1.599 177.373 175.800 -0.043 0.000 1.154 153 F CA -0.278 57.689 58.000 -0.056 0.000 1.446 153 F CB -1.745 37.192 39.000 -0.104 0.000 1.112 153 F HN -0.213 nan 8.300 nan 0.000 0.584 154 L N 1.234 122.485 121.223 0.046 0.000 1.991 154 L HA -0.280 4.061 4.340 0.002 0.000 0.221 154 L C 2.681 179.666 176.870 0.192 0.000 1.079 154 L CA 2.538 57.474 54.840 0.160 0.000 0.778 154 L CB -1.345 40.747 42.059 0.055 0.000 0.893 154 L HN 0.512 nan 8.230 nan 0.000 0.437 155 Q N -0.827 119.051 119.800 0.130 0.000 1.948 155 Q HA -0.314 4.027 4.340 0.002 0.000 0.205 155 Q C 2.081 178.166 176.000 0.142 0.000 0.992 155 Q CA 2.390 58.269 55.803 0.125 0.000 0.849 155 Q CB -0.499 28.292 28.738 0.088 0.000 0.918 155 Q HN 0.680 nan 8.270 nan 0.000 0.421 156 D N -0.335 120.143 120.400 0.130 0.000 2.170 156 D HA -0.244 4.397 4.640 0.002 0.000 0.193 156 D C 1.925 178.304 176.300 0.132 0.000 1.004 156 D CA 1.593 55.663 54.000 0.118 0.000 0.860 156 D CB -0.280 40.581 40.800 0.102 0.000 0.931 156 D HN 0.308 nan 8.370 nan 0.000 0.448 157 L N 0.017 121.336 121.223 0.161 0.000 1.994 157 L HA -0.097 4.244 4.340 0.002 0.000 0.208 157 L C 2.214 179.201 176.870 0.195 0.000 1.071 157 L CA 1.621 56.546 54.840 0.142 0.000 0.745 157 L CB -0.611 41.545 42.059 0.163 0.000 0.892 157 L HN 0.222 nan 8.230 nan 0.000 0.431 158 L N -1.401 119.947 121.223 0.210 0.000 2.046 158 L HA -0.260 4.081 4.340 0.002 0.000 0.208 158 L C 2.827 179.858 176.870 0.268 0.000 1.077 158 L CA 1.332 56.316 54.840 0.240 0.000 0.747 158 L CB -0.980 41.223 42.059 0.240 0.000 0.896 158 L HN 0.519 nan 8.230 nan 0.000 0.432 159 C N 0.806 120.228 119.300 0.204 0.000 2.413 159 C HA -0.182 4.280 4.460 0.002 0.000 0.276 159 C C 3.094 178.191 174.990 0.178 0.000 1.236 159 C CA 1.102 60.223 59.018 0.172 0.000 1.735 159 C CB -0.731 27.086 27.740 0.129 0.000 2.031 159 C HN 0.434 nan 8.230 nan 0.000 0.474 160 R N -0.944 119.663 120.500 0.177 0.000 2.081 160 R HA -0.100 4.242 4.340 0.002 0.000 0.235 160 R C 2.157 178.579 176.300 0.204 0.000 1.131 160 R CA 1.845 58.043 56.100 0.163 0.000 0.960 160 R CB -0.808 29.576 30.300 0.140 0.000 0.856 160 R HN 0.599 nan 8.270 nan 0.000 0.436 161 F N 2.595 122.609 119.950 0.106 0.000 2.069 161 F HA -0.236 4.292 4.527 0.002 0.000 0.298 161 F C 1.953 177.831 175.800 0.130 0.000 1.113 161 F CA 1.639 59.707 58.000 0.114 0.000 1.214 161 F CB -0.214 38.838 39.000 0.086 0.000 0.978 161 F HN -0.025 nan 8.300 nan 0.000 0.474 162 N N 0.314 119.194 118.700 0.299 0.000 2.166 162 N HA -0.137 4.604 4.740 0.002 0.000 0.186 162 N C 1.953 177.554 175.510 0.152 0.000 1.019 162 N CA 1.156 54.338 53.050 0.220 0.000 0.856 162 N CB -0.415 38.231 38.487 0.266 0.000 0.993 162 N HN 0.394 nan 8.380 nan 0.000 0.426 163 R N 0.407 120.991 120.500 0.141 0.000 2.092 163 R HA 0.007 4.348 4.340 0.002 0.000 0.231 163 R C 2.081 178.421 176.300 0.066 0.000 1.119 163 R CA 0.760 56.946 56.100 0.142 0.000 0.970 163 R CB -0.315 30.045 30.300 0.099 0.000 0.864 163 R HN 0.044 nan 8.270 nan 0.000 0.440 164 V N 1.341 121.257 119.914 0.004 0.000 2.515 164 V HA -0.206 3.916 4.120 0.002 0.000 0.250 164 V C 1.856 177.932 176.094 -0.030 0.000 1.058 164 V CA 1.944 64.223 62.300 -0.035 0.000 1.064 164 V CB -0.441 31.377 31.823 -0.010 0.000 0.675 164 V HN 0.301 nan 8.190 nan 0.000 0.461 165 D N -0.695 119.673 120.400 -0.054 0.000 2.097 165 D HA -0.238 4.403 4.640 0.002 0.000 0.197 165 D C 2.048 178.457 176.300 0.182 0.000 0.984 165 D CA 1.314 55.333 54.000 0.031 0.000 0.826 165 D CB -0.223 40.574 40.800 -0.006 0.000 0.973 165 D HN 0.420 nan 8.370 nan 0.000 0.460 166 Y N 1.366 121.677 120.300 0.018 0.000 2.097 166 Y HA -0.214 4.337 4.550 0.002 0.000 0.282 166 Y C 2.550 178.447 175.900 -0.004 0.000 1.152 166 Y CA 2.652 60.763 58.100 0.017 0.000 1.136 166 Y CB -1.300 37.162 38.460 0.003 0.000 0.975 166 Y HN 0.179 nan 8.280 nan 0.000 0.498 167 T N -3.069 111.395 114.554 -0.151 0.000 2.720 167 T HA -0.206 4.145 4.350 0.002 0.000 0.268 167 T C 1.890 176.552 174.700 -0.063 0.000 1.037 167 T CA 2.221 64.193 62.100 -0.214 0.000 1.144 167 T CB -1.207 67.550 68.868 -0.185 0.000 0.864 167 T HN 0.370 nan 8.240 nan 0.000 0.444 168 T N 2.285 116.809 114.554 -0.050 0.000 2.684 168 T HA 0.035 4.387 4.350 0.002 0.000 0.267 168 T C 2.489 177.072 174.700 -0.196 0.000 1.036 168 T CA 1.499 63.490 62.100 -0.181 0.000 1.148 168 T CB -0.986 67.549 68.868 -0.554 0.000 0.863 168 T HN 0.641 nan 8.240 nan 0.000 0.436 169 A N 0.871 123.673 122.820 -0.031 0.000 1.940 169 A HA -0.074 4.247 4.320 0.002 0.000 0.219 169 A C 2.590 180.139 177.584 -0.059 0.000 1.176 169 A CA 1.404 53.492 52.037 0.085 0.000 0.631 169 A CB -1.039 18.104 19.000 0.240 0.000 0.814 169 A HN 0.369 nan 8.150 nan 0.000 0.446 170 V N -0.264 119.543 119.914 -0.177 0.000 2.358 170 V HA -0.170 3.951 4.120 0.002 0.000 0.246 170 V C 2.790 178.671 176.094 -0.355 0.000 1.047 170 V CA 1.948 64.021 62.300 -0.379 0.000 1.035 170 V CB -1.290 30.206 31.823 -0.545 0.000 0.658 170 V HN 0.621 nan 8.190 nan 0.000 0.452 171 G N -1.236 107.538 108.800 -0.044 0.000 2.432 171 G HA2 -0.229 3.733 3.960 0.002 0.000 0.219 171 G HA3 -0.229 3.733 3.960 0.002 0.000 0.219 171 G C 1.474 176.421 174.900 0.078 0.000 1.135 171 G CA 0.386 45.599 45.100 0.187 0.000 0.767 171 G HN 0.433 nan 8.290 nan 0.000 0.550 172 Q N -0.335 119.453 119.800 -0.021 0.000 2.170 172 Q HA -0.038 4.304 4.340 0.002 0.000 0.203 172 Q C 2.533 178.534 176.000 0.001 0.000 0.976 172 Q CA 0.741 56.545 55.803 0.001 0.000 0.858 172 Q CB -0.453 28.292 28.738 0.011 0.000 0.907 172 Q HN 0.512 nan 8.270 nan 0.000 0.433 173 L N -0.417 120.747 121.223 -0.099 0.000 2.056 173 L HA -0.137 4.204 4.340 0.002 0.000 0.207 173 L C 1.864 178.708 176.870 -0.042 0.000 1.078 173 L CA 1.689 56.452 54.840 -0.128 0.000 0.749 173 L CB -0.793 41.093 42.059 -0.290 0.000 0.901 173 L HN 0.052 nan 8.230 nan 0.000 0.433 174 Y N -0.094 120.218 120.300 0.020 0.000 2.274 174 Y HA -0.198 4.353 4.550 0.002 0.000 0.290 174 Y C 2.620 178.550 175.900 0.049 0.000 1.145 174 Y CA 1.382 59.501 58.100 0.032 0.000 1.203 174 Y CB -0.801 37.675 38.460 0.027 0.000 0.984 174 Y HN 0.416 nan 8.280 nan 0.000 0.533 175 D N -0.481 120.039 120.400 0.200 0.000 2.120 175 D HA -0.131 4.510 4.640 0.002 0.000 0.202 175 D C 2.283 178.665 176.300 0.137 0.000 0.972 175 D CA 0.953 55.036 54.000 0.138 0.000 0.837 175 D CB -0.124 40.741 40.800 0.108 0.000 0.989 175 D HN 0.210 nan 8.370 nan 0.000 0.469 176 V N 0.971 120.962 119.914 0.128 0.000 2.720 176 V HA -0.123 3.999 4.120 0.002 0.000 0.256 176 V C 1.846 178.076 176.094 0.227 0.000 1.082 176 V CA 2.459 64.846 62.300 0.145 0.000 1.101 176 V CB -0.386 31.500 31.823 0.104 0.000 0.693 176 V HN 0.517 nan 8.190 nan 0.000 0.479 177 T N -3.779 110.917 114.554 0.237 0.000 3.200 177 T HA 0.117 4.468 4.350 0.002 0.000 0.284 177 T C 1.442 176.344 174.700 0.336 0.000 1.009 177 T CA 0.501 62.815 62.100 0.357 0.000 0.907 177 T CB 0.191 69.193 68.868 0.225 0.000 1.120 177 T HN 0.539 nan 8.240 nan 0.000 0.534 178 S N 1.962 117.805 115.700 0.240 0.000 2.481 178 S HA -0.012 4.459 4.470 0.002 0.000 0.231 178 S C 1.756 176.506 174.600 0.250 0.000 0.996 178 S CA 0.178 58.483 58.200 0.176 0.000 0.942 178 S CB -0.551 62.679 63.200 0.050 0.000 0.768 178 S HN 0.632 nan 8.310 nan 0.000 0.520 179 M N -0.599 119.139 119.600 0.231 0.000 2.560 179 M HA 0.527 5.008 4.480 0.002 0.000 0.297 179 M C -1.249 174.935 176.300 -0.193 0.000 1.201 179 M CA -0.581 54.835 55.300 0.193 0.000 0.973 179 M CB -1.389 31.285 32.600 0.124 0.000 1.401 179 M HN 0.064 nan 8.290 nan 0.000 0.497 180 F N 0.724 120.764 119.950 0.149 0.000 2.540 180 F HA 0.391 4.920 4.527 0.002 0.000 0.317 180 F C 0.423 176.263 175.800 0.067 0.000 1.104 180 F CA -1.035 57.010 58.000 0.075 0.000 0.913 180 F CB 1.240 40.280 39.000 0.067 0.000 1.170 180 F HN 0.101 nan 8.300 nan 0.000 0.450 181 D N 1.907 122.444 120.400 0.228 0.000 2.380 181 D HA -0.055 4.586 4.640 0.002 0.000 0.270 181 D C 1.312 177.698 176.300 0.142 0.000 1.363 181 D CA 0.364 54.445 54.000 0.135 0.000 1.057 181 D CB 0.745 41.594 40.800 0.082 0.000 1.096 181 D HN 0.688 nan 8.370 nan 0.000 0.524 182 S N 3.144 118.930 115.700 0.144 0.000 2.462 182 S HA -0.252 4.220 4.470 0.002 0.000 0.243 182 S C 1.273 175.920 174.600 0.078 0.000 1.003 182 S CA 0.969 59.239 58.200 0.117 0.000 0.970 182 S CB -0.171 63.102 63.200 0.122 0.000 0.762 182 S HN 0.458 nan 8.310 nan 0.000 0.510 183 N N 1.339 120.081 118.700 0.069 0.000 2.409 183 N HA 0.114 4.855 4.740 0.002 0.000 0.179 183 N C 1.331 176.865 175.510 0.039 0.000 1.032 183 N CA 0.789 53.868 53.050 0.049 0.000 0.898 183 N CB -0.135 38.378 38.487 0.044 0.000 0.971 183 N HN 0.327 nan 8.380 nan 0.000 0.441 184 K N 0.308 120.736 120.400 0.046 0.000 2.393 184 K HA 0.231 4.553 4.320 0.002 0.000 0.193 184 K C -0.180 176.426 176.600 0.010 0.000 1.026 184 K CA -0.109 56.198 56.287 0.032 0.000 1.064 184 K CB 0.158 32.686 32.500 0.047 0.000 0.833 184 K HN 0.150 nan 8.250 nan 0.000 0.521 185 L N 2.538 123.769 121.223 0.014 0.000 2.745 185 L HA -0.085 4.256 4.340 0.002 0.000 0.273 185 L C -0.622 176.234 176.870 -0.024 0.000 1.156 185 L CA 0.452 55.281 54.840 -0.019 0.000 0.982 185 L CB -0.138 41.923 42.059 0.004 0.000 1.295 185 L HN 0.195 nan 8.230 nan 0.000 0.483 186 D N 5.044 125.417 120.400 -0.045 0.000 2.300 186 D HA 0.212 4.854 4.640 0.002 0.000 0.218 186 D C -1.779 174.492 176.300 -0.048 0.000 1.326 186 D CA -1.142 52.838 54.000 -0.035 0.000 0.942 186 D CB 1.615 42.404 40.800 -0.019 0.000 1.495 186 D HN -0.004 nan 8.370 nan 0.000 0.545 187 P HA -0.222 nan 4.420 nan 0.000 0.222 187 P C 0.821 178.096 177.300 -0.042 0.000 1.157 187 P CA 1.257 64.326 63.100 -0.051 0.000 0.905 187 P CB 0.296 31.974 31.700 -0.037 0.000 0.792 188 D N -1.007 119.376 120.400 -0.029 0.000 2.104 188 D HA -0.073 4.568 4.640 0.002 0.000 0.194 188 D C 0.663 176.950 176.300 -0.022 0.000 0.994 188 D CA 0.963 54.950 54.000 -0.022 0.000 0.830 188 D CB -0.504 40.288 40.800 -0.014 0.000 0.959 188 D HN 0.052 nan 8.370 nan 0.000 0.452 189 V N 1.493 121.393 119.914 -0.023 0.000 2.546 189 V HA 0.167 4.288 4.120 0.002 0.000 0.284 189 V C 0.722 176.799 176.094 -0.029 0.000 1.050 189 V CA -0.635 61.654 62.300 -0.019 0.000 0.981 189 V CB 1.554 33.371 31.823 -0.011 0.000 0.990 189 V HN 0.144 nan 8.190 nan 0.000 0.474 190 S N 4.103 119.792 115.700 -0.019 0.000 2.652 190 S HA 0.736 5.207 4.470 0.002 0.000 0.270 190 S C -0.582 174.018 174.600 -0.000 0.000 1.243 190 S CA -0.384 57.804 58.200 -0.020 0.000 0.999 190 S CB 1.840 65.039 63.200 -0.003 0.000 0.973 190 S HN 0.732 nan 8.310 nan 0.000 0.544 191 Q N 0.196 120.009 119.800 0.021 0.000 2.578 191 Q HA 0.615 4.956 4.340 0.002 0.000 0.284 191 Q C -2.873 173.248 176.000 0.201 0.000 0.960 191 Q CA -1.143 54.711 55.803 0.084 0.000 0.809 191 Q CB 1.971 30.755 28.738 0.077 0.000 1.462 191 Q HN 0.745 nan 8.270 nan 0.000 0.392 192 P HA 0.433 nan 4.420 nan 0.000 0.287 192 P C -0.822 176.558 177.300 0.133 0.000 1.296 192 P CA -0.472 62.731 63.100 0.172 0.000 0.811 192 P CB 0.788 32.526 31.700 0.064 0.000 1.211 193 T N 0.439 114.947 114.554 -0.076 0.000 2.930 193 T HA 0.095 4.446 4.350 0.002 0.000 0.306 193 T C 0.630 175.173 174.700 -0.262 0.000 1.045 193 T CA 0.389 62.298 62.100 -0.317 0.000 1.134 193 T CB -0.100 68.610 68.868 -0.263 0.000 0.961 193 T HN 0.519 nan 8.240 nan 0.000 0.545 194 T N 1.565 115.902 114.554 -0.361 0.000 2.946 194 T HA 0.062 4.413 4.350 0.002 0.000 0.312 194 T C 1.504 175.802 174.700 -0.670 0.000 1.066 194 T CA 0.555 62.393 62.100 -0.437 0.000 1.138 194 T CB 0.213 68.771 68.868 -0.516 0.000 1.014 194 T HN 0.836 nan 8.240 nan 0.000 0.544 195 T N 0.047 114.344 114.554 -0.428 0.000 2.969 195 T HA 0.118 4.470 4.350 0.002 0.000 0.250 195 T C 1.209 175.817 174.700 -0.153 0.000 1.021 195 T CA 0.615 62.548 62.100 -0.279 0.000 1.003 195 T CB 0.029 68.842 68.868 -0.091 0.000 1.040 195 T HN 0.709 nan 8.240 nan 0.000 0.492 196 D N 0.448 120.748 120.400 -0.167 0.000 2.327 196 D HA 0.090 4.731 4.640 0.002 0.000 0.205 196 D C 0.602 176.964 176.300 0.103 0.000 0.989 196 D CA -0.214 53.790 54.000 0.007 0.000 0.873 196 D CB -0.759 40.040 40.800 -0.001 0.000 0.955 196 D HN 0.329 nan 8.370 nan 0.000 0.515 197 F N -0.541 119.340 119.950 -0.116 0.000 3.057 197 F HA -0.268 4.261 4.527 0.002 0.000 0.287 197 F C 1.715 177.480 175.800 -0.058 0.000 0.834 197 F CA 0.175 58.038 58.000 -0.230 0.000 1.147 197 F CB -1.811 36.939 39.000 -0.417 0.000 1.245 197 F HN 0.188 nan 8.300 nan 0.000 0.509 198 A N -0.484 122.400 122.820 0.107 0.000 2.178 198 A HA -0.147 4.174 4.320 0.002 0.000 0.218 198 A C 2.000 179.678 177.584 0.157 0.000 1.157 198 A CA 1.853 53.955 52.037 0.108 0.000 0.689 198 A CB -0.332 18.708 19.000 0.066 0.000 0.787 198 A HN 0.666 nan 8.150 nan 0.000 0.465 199 E N -1.526 118.818 120.200 0.241 0.000 2.452 199 E HA 0.079 4.430 4.350 0.002 0.000 0.197 199 E C -0.488 176.338 176.600 0.377 0.000 1.022 199 E CA -0.355 56.209 56.400 0.273 0.000 0.890 199 E CB 0.080 29.932 29.700 0.253 0.000 0.918 199 E HN 0.563 nan 8.360 nan 0.000 0.496 200 F N 2.659 122.695 119.950 0.144 0.000 2.625 200 F HA 0.003 4.531 4.527 0.003 0.000 0.373 200 F C 1.056 176.886 175.800 0.051 0.000 1.158 200 F CA 0.048 58.125 58.000 0.130 0.000 1.354 200 F CB -1.081 38.008 39.000 0.148 0.000 1.692 200 F HN -0.188 nan 8.300 nan 0.000 0.634 201 T N -2.768 111.889 114.554 0.172 0.000 2.934 201 T HA 0.289 4.641 4.350 0.002 0.000 0.283 201 T C 1.069 175.819 174.700 0.083 0.000 1.005 201 T CA -0.826 61.329 62.100 0.093 0.000 1.041 201 T CB 1.639 70.554 68.868 0.079 0.000 1.042 201 T HN 0.163 nan 8.240 nan 0.000 0.505 202 L N 1.855 123.110 121.223 0.053 0.000 2.191 202 L HA 0.040 4.382 4.340 0.002 0.000 0.212 202 L C 2.561 179.516 176.870 0.142 0.000 1.103 202 L CA 1.661 56.559 54.840 0.095 0.000 0.769 202 L CB -1.270 40.817 42.059 0.047 0.000 0.908 202 L HN 0.871 nan 8.230 nan 0.000 0.438 203 S N -0.359 115.394 115.700 0.088 0.000 2.355 203 S HA -0.149 4.322 4.470 0.002 0.000 0.222 203 S C 1.735 176.366 174.600 0.051 0.000 1.031 203 S CA 1.647 59.886 58.200 0.066 0.000 0.993 203 S CB -0.571 62.655 63.200 0.044 0.000 0.859 203 S HN 0.608 nan 8.310 nan 0.000 0.453 204 N N -0.165 118.567 118.700 0.053 0.000 2.166 204 N HA -0.143 4.598 4.740 0.002 0.000 0.186 204 N C 1.693 177.218 175.510 0.025 0.000 1.019 204 N CA 1.200 54.261 53.050 0.018 0.000 0.856 204 N CB -0.195 38.318 38.487 0.043 0.000 0.993 204 N HN 0.411 nan 8.380 nan 0.000 0.426 205 Y N 2.155 122.443 120.300 -0.019 0.000 2.163 205 Y HA -0.120 4.431 4.550 0.002 0.000 0.288 205 Y C 1.949 177.869 175.900 0.034 0.000 1.136 205 Y CA 1.467 59.566 58.100 -0.001 0.000 1.147 205 Y CB -0.018 38.450 38.460 0.013 0.000 0.987 205 Y HN -0.153 nan 8.280 nan 0.000 0.509 206 K N -0.071 120.352 120.400 0.038 0.000 2.152 206 K HA -0.227 4.094 4.320 0.002 0.000 0.206 206 K C 2.327 178.868 176.600 -0.097 0.000 1.048 206 K CA 1.621 57.891 56.287 -0.028 0.000 0.933 206 K CB -0.206 32.343 32.500 0.081 0.000 0.721 206 K HN 0.297 nan 8.250 nan 0.000 0.447 207 R N 1.246 121.700 120.500 -0.077 0.000 2.062 207 R HA -0.058 4.283 4.340 0.002 0.000 0.229 207 R C 2.167 178.473 176.300 0.010 0.000 1.128 207 R CA 1.077 57.149 56.100 -0.046 0.000 0.960 207 R CB -0.170 30.031 30.300 -0.164 0.000 0.855 207 R HN 0.093 nan 8.270 nan 0.000 0.432 208 I N 0.539 121.063 120.570 -0.077 0.000 2.118 208 I HA -0.309 3.862 4.170 0.002 0.000 0.241 208 I C 2.277 178.406 176.117 0.020 0.000 1.070 208 I CA 1.396 62.714 61.300 0.030 0.000 1.327 208 I CB -0.345 37.626 38.000 -0.050 0.000 1.034 208 I HN 0.054 nan 8.210 nan 0.000 0.405 209 V N 0.935 120.738 119.914 -0.185 0.000 2.295 209 V HA -0.315 3.806 4.120 0.002 0.000 0.246 209 V C 2.536 178.604 176.094 -0.044 0.000 1.049 209 V CA 2.074 64.283 62.300 -0.152 0.000 1.024 209 V CB -0.831 30.793 31.823 -0.332 0.000 0.648 209 V HN 0.432 nan 8.190 nan 0.000 0.447 210 K N -0.600 119.738 120.400 -0.104 0.000 2.020 210 K HA -0.248 4.074 4.320 0.002 0.000 0.212 210 K C 2.221 178.745 176.600 -0.127 0.000 1.050 210 K CA 2.386 58.548 56.287 -0.208 0.000 0.929 210 K CB -0.360 31.928 32.500 -0.353 0.000 0.714 210 K HN 0.493 nan 8.250 nan 0.000 0.443 211 Y N 0.862 121.288 120.300 0.210 0.000 2.206 211 Y HA -0.104 4.447 4.550 0.003 0.000 0.292 211 Y C 2.291 178.315 175.900 0.207 0.000 1.123 211 Y CA 1.738 60.009 58.100 0.283 0.000 1.142 211 Y CB -0.205 38.401 38.460 0.243 0.000 1.006 211 Y HN 0.200 nan 8.280 nan 0.000 0.518 212 K N -1.353 119.215 120.400 0.280 0.000 2.365 212 K HA 0.009 4.331 4.320 0.002 0.000 0.199 212 K C 0.839 177.593 176.600 0.257 0.000 1.045 212 K CA 1.799 58.182 56.287 0.160 0.000 0.962 212 K CB -0.103 32.463 32.500 0.110 0.000 0.759 212 K HN 0.157 nan 8.250 nan 0.000 0.469 213 T N -0.222 114.504 114.554 0.287 0.000 3.388 213 T HA 0.237 4.588 4.350 0.002 0.000 0.254 213 T C 1.858 176.690 174.700 0.222 0.000 1.002 213 T CA 0.256 62.559 62.100 0.339 0.000 1.164 213 T CB -0.289 68.749 68.868 0.283 0.000 1.184 213 T HN 0.215 nan 8.240 nan 0.000 0.399 214 A N 1.136 124.028 122.820 0.120 0.000 1.909 214 A HA -0.248 4.074 4.320 0.002 0.000 0.221 214 A C 1.956 179.524 177.584 -0.026 0.000 1.223 214 A CA 2.295 54.334 52.037 0.002 0.000 0.658 214 A CB -1.350 17.509 19.000 -0.235 0.000 0.831 214 A HN 0.576 nan 8.150 nan 0.000 0.462 215 Y N -1.279 119.079 120.300 0.096 0.000 2.114 215 Y HA -0.216 4.336 4.550 0.002 0.000 0.284 215 Y C 2.485 178.453 175.900 0.114 0.000 1.143 215 Y CA 2.055 60.212 58.100 0.096 0.000 1.135 215 Y CB -0.994 37.522 38.460 0.093 0.000 0.980 215 Y HN 0.662 nan 8.280 nan 0.000 0.499 216 Y N -1.754 118.644 120.300 0.163 0.000 2.544 216 Y HA 0.127 4.678 4.550 0.003 0.000 0.286 216 Y C 1.615 177.522 175.900 0.012 0.000 1.141 216 Y CA 1.058 59.197 58.100 0.066 0.000 1.299 216 Y CB -0.798 37.684 38.460 0.036 0.000 1.030 216 Y HN -0.078 nan 8.280 nan 0.000 0.543 217 T N -1.106 113.105 114.554 -0.570 0.000 3.023 217 T HA 0.115 4.466 4.350 0.002 0.000 0.249 217 T C 0.555 174.778 174.700 -0.795 0.000 1.050 217 T CA 0.962 62.592 62.100 -0.784 0.000 1.088 217 T CB -0.091 68.328 68.868 -0.749 0.000 0.946 217 T HN 0.414 nan 8.240 nan 0.000 0.480 218 Y N -0.605 119.567 120.300 -0.214 0.000 2.736 218 Y HA 0.416 4.967 4.550 0.002 0.000 0.272 218 Y C 1.641 177.497 175.900 -0.073 0.000 1.118 218 Y CA -0.428 57.580 58.100 -0.153 0.000 1.248 218 Y CB -0.100 38.270 38.460 -0.151 0.000 1.437 218 Y HN -0.011 nan 8.280 nan 0.000 0.481 219 L N -0.071 121.202 121.223 0.083 0.000 2.044 219 L HA -0.077 4.264 4.340 0.002 0.000 0.205 219 L C 2.117 179.054 176.870 0.111 0.000 1.075 219 L CA 1.409 56.308 54.840 0.098 0.000 0.747 219 L CB -0.925 41.201 42.059 0.112 0.000 0.903 219 L HN 0.262 nan 8.230 nan 0.000 0.435 220 L N 0.295 121.589 121.223 0.117 0.000 1.989 220 L HA -0.111 4.230 4.340 0.002 0.000 0.211 220 L C -0.518 176.405 176.870 0.087 0.000 1.071 220 L CA 2.164 57.077 54.840 0.122 0.000 0.749 220 L CB -1.830 40.312 42.059 0.138 0.000 0.890 220 L HN 0.158 nan 8.230 nan 0.000 0.431 221 P HA -0.192 nan 4.420 nan 0.000 0.216 221 P C 2.030 179.344 177.300 0.024 0.000 1.153 221 P CA 1.682 64.778 63.100 -0.007 0.000 0.858 221 P CB -0.077 31.554 31.700 -0.115 0.000 0.789 222 L N -1.681 119.580 121.223 0.064 0.000 2.072 222 L HA -0.109 4.232 4.340 0.002 0.000 0.205 222 L C 2.355 179.307 176.870 0.137 0.000 1.079 222 L CA 1.169 56.113 54.840 0.173 0.000 0.752 222 L CB -1.100 41.120 42.059 0.267 0.000 0.906 222 L HN -0.124 nan 8.230 nan 0.000 0.436 223 V N -0.307 119.657 119.914 0.083 0.000 2.307 223 V HA -0.272 3.850 4.120 0.002 0.000 0.245 223 V C 2.532 178.612 176.094 -0.022 0.000 1.045 223 V CA 1.715 64.028 62.300 0.022 0.000 1.024 223 V CB -0.382 31.472 31.823 0.052 0.000 0.651 223 V HN 0.367 nan 8.190 nan 0.000 0.449 224 M N 0.301 119.905 119.600 0.006 0.000 2.149 224 M HA -0.137 4.345 4.480 0.002 0.000 0.261 224 M C 2.261 178.495 176.300 -0.110 0.000 1.064 224 M CA 2.147 57.419 55.300 -0.048 0.000 1.102 224 M CB -0.908 31.709 32.600 0.028 0.000 1.369 224 M HN 0.520 nan 8.290 nan 0.000 0.408 225 G N 0.295 109.064 108.800 -0.051 0.000 2.418 225 G HA2 -0.159 3.802 3.960 0.002 0.000 0.217 225 G HA3 -0.159 3.802 3.960 0.002 0.000 0.217 225 G C 1.490 176.337 174.900 -0.088 0.000 1.158 225 G CA 0.480 45.549 45.100 -0.051 0.000 0.771 225 G HN 0.346 nan 8.290 nan 0.000 0.545 226 L N 0.001 121.161 121.223 -0.105 0.000 2.141 226 L HA 0.039 4.381 4.340 0.002 0.000 0.209 226 L C 2.809 179.569 176.870 -0.184 0.000 1.094 226 L CA 0.446 55.182 54.840 -0.174 0.000 0.763 226 L CB -0.266 41.634 42.059 -0.265 0.000 0.908 226 L HN 0.210 nan 8.230 nan 0.000 0.437 227 I N -0.243 120.194 120.570 -0.221 0.000 2.163 227 I HA -0.237 3.934 4.170 0.002 0.000 0.240 227 I C 2.427 178.264 176.117 -0.467 0.000 1.081 227 I CA 1.510 62.616 61.300 -0.323 0.000 1.353 227 I CB -0.274 37.487 38.000 -0.398 0.000 1.054 227 I HN 0.157 nan 8.210 nan 0.000 0.407 228 V N -3.053 116.544 119.914 -0.529 0.000 2.913 228 V HA -0.128 3.994 4.120 0.002 0.000 0.260 228 V C 2.045 178.040 176.094 -0.166 0.000 1.098 228 V CA 1.732 63.750 62.300 -0.470 0.000 1.121 228 V CB -0.480 31.140 31.823 -0.338 0.000 0.714 228 V HN 0.254 nan 8.190 nan 0.000 0.487 229 S N -0.451 115.166 115.700 -0.138 0.000 2.501 229 S HA 0.104 4.575 4.470 0.002 0.000 0.220 229 S C 0.761 175.329 174.600 -0.053 0.000 0.997 229 S CA 0.609 58.770 58.200 -0.066 0.000 0.919 229 S CB -0.309 62.854 63.200 -0.062 0.000 0.778 229 S HN 0.845 nan 8.310 nan 0.000 0.523 230 E N -0.698 119.455 120.200 -0.080 0.000 2.553 230 E HA -0.219 4.132 4.350 0.002 0.000 0.264 230 E C 0.271 176.838 176.600 -0.054 0.000 1.068 230 E CA 0.430 56.805 56.400 -0.041 0.000 0.774 230 E CB -1.514 28.195 29.700 0.015 0.000 1.349 230 E HN 0.501 nan 8.360 nan 0.000 0.404 231 A N -0.147 122.617 122.820 -0.092 0.000 2.508 231 A HA 0.287 4.608 4.320 0.002 0.000 0.257 231 A C 1.484 178.976 177.584 -0.152 0.000 1.226 231 A CA 0.156 52.128 52.037 -0.108 0.000 0.947 231 A CB 0.241 19.171 19.000 -0.117 0.000 1.079 231 A HN 0.184 nan 8.150 nan 0.000 0.531 232 L N 1.440 122.577 121.223 -0.143 0.000 2.010 232 L HA -0.128 4.213 4.340 0.002 0.000 0.219 232 L C -0.440 176.352 176.870 -0.129 0.000 1.077 232 L CA 3.170 57.920 54.840 -0.149 0.000 0.773 232 L CB -0.768 41.231 42.059 -0.100 0.000 0.892 232 L HN 0.323 nan 8.230 nan 0.000 0.436 233 P HA -0.077 nan 4.420 nan 0.000 0.237 233 P C 1.207 178.462 177.300 -0.075 0.000 1.178 233 P CA 1.527 64.588 63.100 -0.066 0.000 0.766 233 P CB -0.417 31.259 31.700 -0.040 0.000 0.876 234 T N -3.325 111.169 114.554 -0.100 0.000 3.085 234 T HA 0.073 4.424 4.350 0.002 0.000 0.263 234 T C 0.783 175.421 174.700 -0.102 0.000 1.127 234 T CA -0.066 61.980 62.100 -0.090 0.000 1.103 234 T CB -0.543 68.272 68.868 -0.089 0.000 0.921 234 T HN -0.032 nan 8.240 nan 0.000 0.510 235 V N 1.229 121.052 119.914 -0.153 0.000 2.769 235 V HA 0.426 4.547 4.120 0.002 0.000 0.312 235 V C -0.971 175.083 176.094 -0.066 0.000 1.058 235 V CA -1.186 61.034 62.300 -0.133 0.000 0.952 235 V CB 1.767 33.389 31.823 -0.335 0.000 1.019 235 V HN 0.269 nan 8.190 nan 0.000 0.445 236 D N 4.781 125.176 120.400 -0.009 0.000 2.367 236 D HA 0.022 4.664 4.640 0.002 0.000 0.255 236 D C 0.817 177.124 176.300 0.012 0.000 1.300 236 D CA -0.042 53.959 54.000 0.002 0.000 0.959 236 D CB 1.143 41.951 40.800 0.014 0.000 1.064 236 D HN 0.603 nan 8.370 nan 0.000 0.509 237 M N 3.879 123.477 119.600 -0.003 0.000 2.149 237 M HA -0.022 4.459 4.480 0.002 0.000 0.261 237 M C 1.859 178.173 176.300 0.023 0.000 1.064 237 M CA 1.682 56.988 55.300 0.010 0.000 1.102 237 M CB -0.673 31.930 32.600 0.005 0.000 1.369 237 M HN 0.415 nan 8.290 nan 0.000 0.408 238 G N -0.963 107.846 108.800 0.015 0.000 2.459 238 G HA2 -0.183 3.778 3.960 0.002 0.000 0.217 238 G HA3 -0.183 3.778 3.960 0.002 0.000 0.217 238 G C 1.433 176.335 174.900 0.002 0.000 1.183 238 G CA 1.309 46.415 45.100 0.010 0.000 0.776 238 G HN 0.405 nan 8.290 nan 0.000 0.552 239 V N 0.924 120.840 119.914 0.003 0.000 2.343 239 V HA -0.182 3.939 4.120 0.002 0.000 0.247 239 V C 3.153 179.247 176.094 0.000 0.000 1.051 239 V CA 2.326 64.620 62.300 -0.009 0.000 1.036 239 V CB -1.068 30.752 31.823 -0.005 0.000 0.654 239 V HN 0.397 nan 8.190 nan 0.000 0.451 240 T N -0.364 114.221 114.554 0.052 0.000 2.737 240 T HA -0.241 4.110 4.350 0.002 0.000 0.269 240 T C 1.793 176.515 174.700 0.037 0.000 1.040 240 T CA 1.817 63.975 62.100 0.098 0.000 1.142 240 T CB -0.241 68.735 68.868 0.180 0.000 0.861 240 T HN 0.611 nan 8.240 nan 0.000 0.456 241 E N 0.604 120.812 120.200 0.013 0.000 2.072 241 E HA -0.092 4.260 4.350 0.002 0.000 0.190 241 E C 2.392 178.947 176.600 -0.075 0.000 0.982 241 E CA 0.769 57.156 56.400 -0.022 0.000 0.803 241 E CB -0.045 29.657 29.700 0.002 0.000 0.755 241 E HN 0.604 nan 8.360 nan 0.000 0.453 242 E N 0.919 121.078 120.200 -0.068 0.000 2.058 242 E HA -0.200 4.151 4.350 0.002 0.000 0.194 242 E C 2.259 178.776 176.600 -0.139 0.000 0.997 242 E CA 0.814 57.155 56.400 -0.098 0.000 0.801 242 E CB -0.110 29.537 29.700 -0.089 0.000 0.746 242 E HN 0.203 nan 8.360 nan 0.000 0.450 243 L N 0.643 121.785 121.223 -0.135 0.000 1.989 243 L HA -0.259 4.082 4.340 0.002 0.000 0.211 243 L C 2.635 179.392 176.870 -0.188 0.000 1.071 243 L CA 1.314 56.042 54.840 -0.185 0.000 0.749 243 L CB -0.521 41.444 42.059 -0.157 0.000 0.890 243 L HN 0.167 nan 8.230 nan 0.000 0.431 244 A N -0.574 122.175 122.820 -0.119 0.000 1.883 244 A HA -0.253 4.069 4.320 0.002 0.000 0.217 244 A C 2.268 179.729 177.584 -0.205 0.000 1.186 244 A CA 1.891 53.869 52.037 -0.098 0.000 0.624 244 A CB -0.436 18.540 19.000 -0.040 0.000 0.822 244 A HN 0.329 nan 8.150 nan 0.000 0.444 245 M N -1.199 118.267 119.600 -0.223 0.000 2.117 245 M HA -0.088 4.393 4.480 0.002 0.000 0.262 245 M C 2.172 178.360 176.300 -0.187 0.000 1.065 245 M CA 1.259 56.415 55.300 -0.241 0.000 1.114 245 M CB -1.432 31.037 32.600 -0.219 0.000 1.361 245 M HN 0.472 nan 8.290 nan 0.000 0.408 246 L N 0.402 121.508 121.223 -0.194 0.000 2.044 246 L HA -0.061 4.281 4.340 0.002 0.000 0.205 246 L C 2.266 179.013 176.870 -0.204 0.000 1.075 246 L CA 1.717 56.445 54.840 -0.186 0.000 0.747 246 L CB -0.608 41.303 42.059 -0.247 0.000 0.903 246 L HN 0.203 nan 8.230 nan 0.000 0.435 247 M N -0.933 118.472 119.600 -0.326 0.000 2.159 247 M HA -0.098 4.383 4.480 0.002 0.000 0.263 247 M C 2.117 178.078 176.300 -0.565 0.000 1.063 247 M CA 1.535 56.602 55.300 -0.389 0.000 1.110 247 M CB -1.007 31.259 32.600 -0.556 0.000 1.374 247 M HN 0.488 nan 8.290 nan 0.000 0.411 248 G N 0.108 108.554 108.800 -0.590 0.000 2.421 248 G HA2 -0.247 3.715 3.960 0.002 0.000 0.216 248 G HA3 -0.247 3.715 3.960 0.002 0.000 0.216 248 G C 1.323 176.242 174.900 0.032 0.000 1.171 248 G CA 1.009 45.947 45.100 -0.270 0.000 0.775 248 G HN 0.550 nan 8.290 nan 0.000 0.543 249 E N -0.697 119.521 120.200 0.029 0.000 2.058 249 E HA -0.230 4.122 4.350 0.002 0.000 0.194 249 E C 2.103 178.863 176.600 0.266 0.000 0.997 249 E CA 1.046 57.528 56.400 0.136 0.000 0.801 249 E CB -0.345 29.449 29.700 0.157 0.000 0.746 249 E HN 0.486 nan 8.360 nan 0.000 0.450 250 Y N 0.293 120.678 120.300 0.142 0.000 2.128 250 Y HA -0.264 4.287 4.550 0.002 0.000 0.284 250 Y C 1.947 177.973 175.900 0.210 0.000 1.154 250 Y CA 1.973 60.185 58.100 0.187 0.000 1.149 250 Y CB -0.679 37.835 38.460 0.090 0.000 0.976 250 Y HN 0.183 nan 8.280 nan 0.000 0.505 251 F N 0.996 120.940 119.950 -0.009 0.000 2.161 251 F HA -0.207 4.322 4.527 0.003 0.000 0.300 251 F C 2.400 178.186 175.800 -0.022 0.000 1.089 251 F CA 2.168 60.147 58.000 -0.035 0.000 1.282 251 F CB -0.622 38.490 39.000 0.186 0.000 1.010 251 F HN 0.195 nan 8.300 nan 0.000 0.485 252 Q N 0.237 120.075 119.800 0.063 0.000 2.083 252 Q HA -0.087 4.255 4.340 0.002 0.000 0.198 252 Q C 2.181 178.187 176.000 0.010 0.000 0.969 252 Q CA 2.025 57.832 55.803 0.007 0.000 0.838 252 Q CB -0.741 28.060 28.738 0.106 0.000 0.900 252 Q HN 0.296 nan 8.270 nan 0.000 0.436 253 V N 0.976 120.925 119.914 0.059 0.000 2.332 253 V HA -0.335 3.786 4.120 0.002 0.000 0.248 253 V C 2.293 178.293 176.094 -0.157 0.000 1.055 253 V CA 2.284 64.563 62.300 -0.035 0.000 1.038 253 V CB -0.631 31.020 31.823 -0.286 0.000 0.651 253 V HN 0.475 nan 8.190 nan 0.000 0.450 254 Q N -0.515 119.131 119.800 -0.256 0.000 2.084 254 Q HA -0.285 4.056 4.340 0.002 0.000 0.202 254 Q C 2.128 177.957 176.000 -0.285 0.000 0.978 254 Q CA 2.037 57.649 55.803 -0.318 0.000 0.844 254 Q CB -0.313 28.164 28.738 -0.434 0.000 0.898 254 Q HN 0.738 nan 8.270 nan 0.000 0.426 255 D N 0.668 120.878 120.400 -0.317 0.000 2.123 255 D HA -0.190 4.452 4.640 0.002 0.000 0.196 255 D C 1.278 177.507 176.300 -0.119 0.000 0.992 255 D CA 1.420 55.269 54.000 -0.253 0.000 0.833 255 D CB 0.004 40.646 40.800 -0.264 0.000 0.954 255 D HN 0.138 nan 8.370 nan 0.000 0.455 256 D N -0.418 119.952 120.400 -0.050 0.000 2.117 256 D HA -0.099 4.542 4.640 0.002 0.000 0.198 256 D C 2.310 178.587 176.300 -0.038 0.000 0.982 256 D CA 0.608 54.615 54.000 0.012 0.000 0.828 256 D CB -0.245 40.630 40.800 0.124 0.000 0.967 256 D HN 0.194 nan 8.370 nan 0.000 0.464 257 V N 1.278 121.148 119.914 -0.074 0.000 2.358 257 V HA -0.228 3.894 4.120 0.002 0.000 0.246 257 V C 2.508 178.572 176.094 -0.050 0.000 1.047 257 V CA 1.319 63.578 62.300 -0.069 0.000 1.035 257 V CB -0.428 31.227 31.823 -0.281 0.000 0.658 257 V HN 0.193 nan 8.190 nan 0.000 0.452 258 M N -0.155 119.386 119.600 -0.098 0.000 2.175 258 M HA -0.169 4.312 4.480 0.002 0.000 0.264 258 M C 2.035 178.290 176.300 -0.074 0.000 1.063 258 M CA 2.085 57.343 55.300 -0.070 0.000 1.119 258 M CB -0.702 31.840 32.600 -0.096 0.000 1.377 258 M HN 0.341 nan 8.290 nan 0.000 0.415 259 D N -0.176 120.172 120.400 -0.087 0.000 2.190 259 D HA -0.211 4.431 4.640 0.002 0.000 0.200 259 D C 2.047 178.268 176.300 -0.133 0.000 0.992 259 D CA 1.365 55.317 54.000 -0.080 0.000 0.854 259 D CB 0.125 40.895 40.800 -0.050 0.000 0.936 259 D HN 0.439 nan 8.370 nan 0.000 0.462 260 C N -1.473 117.678 119.300 -0.247 0.000 2.525 260 C HA 0.239 4.700 4.460 0.002 0.000 0.291 260 C C 1.675 176.295 174.990 -0.616 0.000 1.351 260 C CA -0.177 58.541 59.018 -0.499 0.000 1.771 260 C CB -1.100 26.173 27.740 -0.778 0.000 2.177 260 C HN 0.319 nan 8.230 nan 0.000 0.510 261 F N 0.782 120.723 119.950 -0.015 0.000 2.724 261 F HA 0.299 4.827 4.527 0.002 0.000 0.306 261 F C 1.099 176.879 175.800 -0.034 0.000 1.100 261 F CA 0.062 58.049 58.000 -0.022 0.000 1.255 261 F CB -0.560 38.418 39.000 -0.037 0.000 1.072 261 F HN -0.077 nan 8.300 nan 0.000 0.589 262 T N 3.215 117.819 114.554 0.083 0.000 2.856 262 T HA 0.310 4.661 4.350 0.002 0.000 0.292 262 T C -2.441 172.272 174.700 0.021 0.000 0.980 262 T CA -1.291 60.833 62.100 0.040 0.000 1.091 262 T CB 1.178 70.046 68.868 0.000 0.000 0.936 262 T HN -0.267 nan 8.240 nan 0.000 0.503 263 P HA 0.193 nan 4.420 nan 0.000 0.271 263 P C -1.937 175.366 177.300 0.005 0.000 1.216 263 P CA -1.399 61.710 63.100 0.014 0.000 0.771 263 P CB 0.311 32.020 31.700 0.016 0.000 0.864 264 P HA -0.233 nan 4.420 nan 0.000 0.217 264 P C 1.192 178.494 177.300 0.004 0.000 1.151 264 P CA 1.474 64.574 63.100 0.000 0.000 0.849 264 P CB 0.056 31.755 31.700 -0.002 0.000 0.787 265 E N -0.889 119.314 120.200 0.004 0.000 2.086 265 E HA -0.220 4.132 4.350 0.002 0.000 0.200 265 E C 2.139 178.743 176.600 0.008 0.000 1.012 265 E CA 1.418 57.822 56.400 0.006 0.000 0.812 265 E CB -0.416 29.288 29.700 0.006 0.000 0.743 265 E HN 0.221 nan 8.360 nan 0.000 0.453 266 R N -0.652 119.852 120.500 0.006 0.000 2.055 266 R HA 0.041 4.382 4.340 0.002 0.000 0.221 266 R C 2.369 178.671 176.300 0.004 0.000 1.154 266 R CA 0.578 56.681 56.100 0.006 0.000 0.975 266 R CB -0.777 29.525 30.300 0.003 0.000 0.869 266 R HN 0.158 nan 8.270 nan 0.000 0.437 267 L N 0.435 121.657 121.223 -0.001 0.000 2.051 267 L HA -0.178 4.164 4.340 0.002 0.000 0.214 267 L C 1.291 178.163 176.870 0.003 0.000 1.076 267 L CA 2.597 57.434 54.840 -0.006 0.000 0.758 267 L CB -0.687 41.364 42.059 -0.012 0.000 0.890 267 L HN 0.650 nan 8.230 nan 0.000 0.433 268 G N -1.615 107.191 108.800 0.009 0.000 2.195 268 G HA2 -0.284 3.677 3.960 0.002 0.000 0.246 268 G HA3 -0.284 3.677 3.960 0.002 0.000 0.246 268 G C 0.348 175.262 174.900 0.023 0.000 0.984 268 G CA 0.437 45.548 45.100 0.018 0.000 0.633 268 G HN 0.675 nan 8.290 nan 0.000 0.525 269 K N -0.643 119.767 120.400 0.018 0.000 2.508 269 K HA 0.780 5.102 4.320 0.002 0.000 0.260 269 K C -0.926 175.682 176.600 0.012 0.000 0.949 269 K CA -1.064 55.238 56.287 0.025 0.000 0.834 269 K CB 2.657 35.178 32.500 0.035 0.000 1.365 269 K HN 0.185 nan 8.250 nan 0.000 0.437 270 V N 1.576 121.498 119.914 0.014 0.000 2.465 270 V HA 0.349 4.470 4.120 0.002 0.000 0.279 270 V C 0.757 176.851 176.094 0.000 0.000 1.045 270 V CA -0.254 62.048 62.300 0.002 0.000 0.938 270 V CB 1.313 33.136 31.823 0.000 0.000 0.986 270 V HN 0.913 nan 8.190 nan 0.000 0.467 271 G N 2.553 111.342 108.800 -0.018 0.000 2.491 271 G HA2 0.420 4.382 3.960 0.002 0.000 0.242 271 G HA3 0.420 4.382 3.960 0.002 0.000 0.242 271 G C 0.630 175.516 174.900 -0.023 0.000 1.266 271 G CA 0.536 45.620 45.100 -0.026 0.000 0.844 271 G HN 0.982 nan 8.290 nan 0.000 0.571 272 T N -2.328 112.217 114.554 -0.016 0.000 3.253 272 T HA 0.139 4.490 4.350 0.002 0.000 0.299 272 T C 0.726 175.409 174.700 -0.028 0.000 0.927 272 T CA 0.130 62.218 62.100 -0.020 0.000 0.926 272 T CB 0.425 69.297 68.868 0.008 0.000 1.183 272 T HN 0.298 nan 8.240 nan 0.000 0.557 273 D N 2.248 122.641 120.400 -0.013 0.000 2.084 273 D HA 0.017 4.659 4.640 0.002 0.000 0.194 273 D C 1.988 178.251 176.300 -0.061 0.000 0.990 273 D CA 1.126 55.137 54.000 0.019 0.000 0.826 273 D CB -0.086 40.761 40.800 0.078 0.000 0.971 273 D HN 0.438 nan 8.370 nan 0.000 0.453 274 I N 1.759 122.255 120.570 -0.123 0.000 2.127 274 I HA -0.296 3.875 4.170 0.002 0.000 0.241 274 I C 2.569 178.333 176.117 -0.589 0.000 1.075 274 I CA 1.131 62.180 61.300 -0.418 0.000 1.334 274 I CB -0.470 37.394 38.000 -0.227 0.000 1.040 274 I HN 0.072 nan 8.210 nan 0.000 0.405 275 Q N 0.251 119.869 119.800 -0.304 0.000 2.224 275 Q HA -0.193 4.148 4.340 0.002 0.000 0.203 275 Q C 0.733 176.618 176.000 -0.192 0.000 0.970 275 Q CA 1.493 57.154 55.803 -0.237 0.000 0.865 275 Q CB -0.635 28.022 28.738 -0.135 0.000 0.922 275 Q HN 0.478 nan 8.270 nan 0.000 0.445 276 D N 0.849 121.159 120.400 -0.149 0.000 2.340 276 D HA 0.306 4.947 4.640 0.002 0.000 0.220 276 D C 0.301 176.582 176.300 -0.031 0.000 1.039 276 D CA 0.858 54.821 54.000 -0.062 0.000 0.866 276 D CB 0.252 41.050 40.800 -0.002 0.000 0.913 276 D HN 0.356 nan 8.370 nan 0.000 0.523 277 A N 0.325 123.062 122.820 -0.139 0.000 2.799 277 A HA -0.258 4.064 4.320 0.002 0.000 0.287 277 A C 0.363 178.248 177.584 0.502 0.000 1.484 277 A CA 0.663 52.784 52.037 0.141 0.000 0.813 277 A CB -1.564 17.544 19.000 0.181 0.000 1.009 277 A HN 0.048 nan 8.150 nan 0.000 0.545 278 K N -0.560 120.038 120.400 0.331 0.000 2.382 278 K HA 0.193 4.514 4.320 0.002 0.000 0.275 278 K C 0.597 177.352 176.600 0.258 0.000 1.009 278 K CA 0.007 56.455 56.287 0.269 0.000 0.970 278 K CB 0.603 33.210 32.500 0.177 0.000 0.934 278 K HN 0.755 nan 8.250 nan 0.000 0.479 279 C N 4.330 123.552 119.300 -0.130 0.000 2.756 279 C HA 0.106 4.568 4.460 0.002 0.000 0.504 279 C C 0.966 175.940 174.990 -0.027 0.000 1.028 279 C CA -0.380 58.273 59.018 -0.609 0.000 1.167 279 C CB -2.396 24.877 27.740 -0.777 0.000 1.444 279 C HN 0.705 nan 8.230 nan 0.000 0.577 280 S N 2.553 118.315 115.700 0.104 0.000 2.655 280 S HA 0.227 4.699 4.470 0.002 0.000 0.265 280 S C 0.608 175.114 174.600 -0.157 0.000 1.240 280 S CA -0.530 57.769 58.200 0.164 0.000 0.986 280 S CB 0.377 63.674 63.200 0.161 0.000 0.985 280 S HN 0.871 nan 8.310 nan 0.000 0.562 281 W N 0.990 121.963 121.300 -0.545 0.000 2.374 281 W HA 0.020 4.682 4.660 0.003 0.000 0.288 281 W C 1.575 177.801 176.519 -0.488 0.000 1.218 281 W CA 1.016 57.798 57.345 -0.939 0.000 1.245 281 W CB -0.505 28.529 29.460 -0.710 0.000 1.126 281 W HN 0.646 nan 8.180 nan 0.000 0.545 282 L N 0.198 121.203 121.223 -0.363 0.000 2.027 282 L HA -0.135 4.207 4.340 0.002 0.000 0.206 282 L C 2.731 179.287 176.870 -0.525 0.000 1.074 282 L CA 1.312 55.767 54.840 -0.641 0.000 0.745 282 L CB -1.541 40.034 42.059 -0.807 0.000 0.898 282 L HN 0.038 nan 8.230 nan 0.000 0.433 283 A N 0.428 123.143 122.820 -0.177 0.000 1.877 283 A HA -0.180 4.142 4.320 0.002 0.000 0.216 283 A C 2.349 179.868 177.584 -0.108 0.000 1.186 283 A CA 2.158 54.218 52.037 0.038 0.000 0.620 283 A CB -0.989 18.186 19.000 0.291 0.000 0.822 283 A HN 0.320 nan 8.150 nan 0.000 0.443 284 V N -2.766 117.028 119.914 -0.199 0.000 2.427 284 V HA -0.155 3.966 4.120 0.002 0.000 0.248 284 V C 2.170 178.040 176.094 -0.372 0.000 1.051 284 V CA 2.695 64.858 62.300 -0.227 0.000 1.048 284 V CB -1.751 29.917 31.823 -0.258 0.000 0.666 284 V HN 0.414 nan 8.190 nan 0.000 0.456 285 T N 0.587 114.764 114.554 -0.628 0.000 2.737 285 T HA -0.067 4.285 4.350 0.002 0.000 0.265 285 T C 1.550 176.019 174.700 -0.384 0.000 1.038 285 T CA 2.024 63.731 62.100 -0.656 0.000 1.144 285 T CB -0.486 67.670 68.868 -1.187 0.000 0.866 285 T HN 0.583 nan 8.240 nan 0.000 0.434 286 F N 1.997 121.692 119.950 -0.425 0.000 2.069 286 F HA -0.052 4.476 4.527 0.002 0.000 0.298 286 F C 1.943 177.552 175.800 -0.319 0.000 1.113 286 F CA 1.196 59.036 58.000 -0.267 0.000 1.214 286 F CB -0.593 38.357 39.000 -0.083 0.000 0.978 286 F HN 0.032 nan 8.300 nan 0.000 0.474 287 L N 0.007 120.976 121.223 -0.423 0.000 2.079 287 L HA -0.227 4.114 4.340 0.002 0.000 0.210 287 L C 2.737 179.363 176.870 -0.405 0.000 1.081 287 L CA 1.184 55.717 54.840 -0.511 0.000 0.752 287 L CB -1.250 40.582 42.059 -0.378 0.000 0.896 287 L HN 0.308 nan 8.230 nan 0.000 0.433 288 A N 0.829 123.456 122.820 -0.321 0.000 2.015 288 A HA -0.177 4.145 4.320 0.002 0.000 0.219 288 A C 2.168 179.601 177.584 -0.251 0.000 1.163 288 A CA 1.707 53.600 52.037 -0.240 0.000 0.646 288 A CB -0.227 18.653 19.000 -0.199 0.000 0.806 288 A HN 0.573 nan 8.150 nan 0.000 0.448 289 K N -1.417 118.785 120.400 -0.330 0.000 2.374 289 K HA 0.564 4.886 4.320 0.002 0.000 0.202 289 K C 0.470 176.835 176.600 -0.391 0.000 1.040 289 K CA 0.390 56.503 56.287 -0.290 0.000 1.085 289 K CB 0.174 32.543 32.500 -0.219 0.000 0.873 289 K HN 0.200 nan 8.250 nan 0.000 0.539 290 A N 2.057 124.492 122.820 -0.642 0.000 2.388 290 A HA 0.336 4.657 4.320 0.002 0.000 0.257 290 A C 0.332 177.678 177.584 -0.396 0.000 1.095 290 A CA -0.344 51.237 52.037 -0.760 0.000 0.791 290 A CB 0.396 18.523 19.000 -1.455 0.000 1.029 290 A HN 0.487 nan 8.150 nan 0.000 0.489 291 S N 1.945 117.489 115.700 -0.260 0.000 2.632 291 S HA 0.277 4.749 4.470 0.002 0.000 0.267 291 S C 1.185 175.712 174.600 -0.121 0.000 1.276 291 S CA 0.064 58.175 58.200 -0.149 0.000 0.998 291 S CB 1.058 64.205 63.200 -0.089 0.000 0.953 291 S HN 0.689 nan 8.310 nan 0.000 0.547 292 S N 1.487 117.139 115.700 -0.080 0.000 2.372 292 S HA -0.190 4.281 4.470 0.002 0.000 0.227 292 S C 2.285 176.872 174.600 -0.022 0.000 1.044 292 S CA 1.547 59.717 58.200 -0.050 0.000 1.050 292 S CB -1.261 61.920 63.200 -0.032 0.000 0.901 292 S HN 0.944 nan 8.310 nan 0.000 0.447 293 A N 1.140 123.952 122.820 -0.013 0.000 1.917 293 A HA -0.247 4.075 4.320 0.002 0.000 0.219 293 A C 2.141 179.749 177.584 0.041 0.000 1.182 293 A CA 1.839 53.883 52.037 0.011 0.000 0.633 293 A CB -0.692 18.314 19.000 0.009 0.000 0.819 293 A HN 0.603 nan 8.150 nan 0.000 0.448 294 Q N -0.722 119.104 119.800 0.043 0.000 2.049 294 Q HA -0.073 4.268 4.340 0.002 0.000 0.198 294 Q C 2.154 178.276 176.000 0.203 0.000 0.971 294 Q CA 1.474 57.369 55.803 0.154 0.000 0.833 294 Q CB -0.340 28.492 28.738 0.157 0.000 0.896 294 Q HN 0.477 nan 8.270 nan 0.000 0.434 295 V N 1.226 121.163 119.914 0.039 0.000 2.332 295 V HA -0.315 3.806 4.120 0.002 0.000 0.248 295 V C 2.271 178.442 176.094 0.128 0.000 1.055 295 V CA 1.916 64.235 62.300 0.032 0.000 1.038 295 V CB -1.027 30.742 31.823 -0.090 0.000 0.651 295 V HN 0.414 nan 8.190 nan 0.000 0.450 296 A N -0.242 122.630 122.820 0.086 0.000 1.902 296 A HA -0.270 4.051 4.320 0.002 0.000 0.217 296 A C 2.291 179.931 177.584 0.094 0.000 1.181 296 A CA 1.918 54.005 52.037 0.084 0.000 0.623 296 A CB -0.521 18.509 19.000 0.050 0.000 0.818 296 A HN 0.640 nan 8.150 nan 0.000 0.443 297 E N -1.470 118.788 120.200 0.097 0.000 2.204 297 E HA -0.183 4.168 4.350 0.002 0.000 0.195 297 E C 1.628 178.267 176.600 0.065 0.000 0.990 297 E CA 1.046 57.486 56.400 0.066 0.000 0.821 297 E CB -0.247 29.487 29.700 0.057 0.000 0.750 297 E HN 0.594 nan 8.360 nan 0.000 0.477 298 F N 1.813 121.735 119.950 -0.048 0.000 2.031 298 F HA -0.134 4.395 4.527 0.002 0.000 0.295 298 F C 1.930 177.670 175.800 -0.101 0.000 1.133 298 F CA 1.846 59.764 58.000 -0.136 0.000 1.188 298 F CB -0.168 38.748 39.000 -0.139 0.000 0.974 298 F HN -0.151 nan 8.300 nan 0.000 0.473 299 K N 0.149 120.610 120.400 0.102 0.000 2.228 299 K HA -0.193 4.128 4.320 0.002 0.000 0.205 299 K C 1.911 178.534 176.600 0.039 0.000 1.045 299 K CA 1.185 57.541 56.287 0.115 0.000 0.931 299 K CB -0.552 32.093 32.500 0.241 0.000 0.727 299 K HN 0.402 nan 8.250 nan 0.000 0.458 300 A N 0.775 123.594 122.820 -0.002 0.000 2.218 300 A HA 0.031 4.353 4.320 0.002 0.000 0.209 300 A C 1.205 178.751 177.584 -0.064 0.000 1.168 300 A CA 0.472 52.499 52.037 -0.017 0.000 0.804 300 A CB 0.151 19.149 19.000 -0.003 0.000 0.834 300 A HN 0.228 nan 8.150 nan 0.000 0.482 301 N N -2.229 116.393 118.700 -0.130 0.000 2.143 301 N HA 0.104 4.846 4.740 0.002 0.000 0.222 301 N C -1.092 174.287 175.510 -0.218 0.000 1.264 301 N CA -0.023 52.931 53.050 -0.159 0.000 0.897 301 N CB 0.609 39.000 38.487 -0.160 0.000 1.092 301 N HN 0.443 nan 8.380 nan 0.000 0.516 302 Y N 1.272 121.287 120.300 -0.475 0.000 2.326 302 Y HA 0.457 5.008 4.550 0.002 0.000 0.337 302 Y C 1.095 176.862 175.900 -0.221 0.000 1.023 302 Y CA 0.433 58.215 58.100 -0.531 0.000 1.143 302 Y CB 1.038 38.806 38.460 -1.153 0.000 1.183 302 Y HN 0.280 nan 8.280 nan 0.000 0.485 303 G N 3.024 111.542 108.800 -0.469 0.000 2.141 303 G HA2 -0.105 3.856 3.960 0.002 0.000 0.195 303 G HA3 -0.105 3.856 3.960 0.002 0.000 0.195 303 G C -0.511 174.289 174.900 -0.168 0.000 1.012 303 G CA 0.089 45.036 45.100 -0.255 0.000 0.696 303 G HN 1.197 nan 8.290 nan 0.000 0.508 304 S N -1.591 113.997 115.700 -0.188 0.000 2.546 304 S HA 0.721 5.192 4.470 0.002 0.000 0.274 304 S C 1.074 175.603 174.600 -0.119 0.000 1.121 304 S CA 0.351 58.478 58.200 -0.122 0.000 0.887 304 S CB 1.720 64.861 63.200 -0.097 0.000 1.094 304 S HN 1.475 nan 8.310 nan 0.000 0.474 305 G N 0.442 109.192 108.800 -0.082 0.000 2.813 305 G HA2 0.055 4.017 3.960 0.002 0.000 0.209 305 G HA3 0.055 4.017 3.960 0.002 0.000 0.209 305 G C 0.318 175.178 174.900 -0.065 0.000 1.150 305 G CA -0.011 45.047 45.100 -0.070 0.000 0.785 305 G HN 0.842 nan 8.290 nan 0.000 0.535 306 D N 1.117 121.477 120.400 -0.067 0.000 2.502 306 D HA -0.037 4.605 4.640 0.002 0.000 0.249 306 D C 1.680 177.941 176.300 -0.064 0.000 1.188 306 D CA 0.318 54.283 54.000 -0.058 0.000 0.890 306 D CB 0.977 41.742 40.800 -0.058 0.000 1.140 306 D HN 0.085 nan 8.370 nan 0.000 0.505 307 S N 3.843 119.512 115.700 -0.052 0.000 2.374 307 S HA -0.224 4.247 4.470 0.002 0.000 0.227 307 S C 1.445 176.013 174.600 -0.053 0.000 1.037 307 S CA 1.536 59.706 58.200 -0.051 0.000 1.024 307 S CB -0.014 63.163 63.200 -0.038 0.000 0.861 307 S HN 0.610 nan 8.310 nan 0.000 0.456 308 E N 0.765 120.936 120.200 -0.049 0.000 2.047 308 E HA -0.133 4.218 4.350 0.002 0.000 0.191 308 E C 2.350 178.912 176.600 -0.063 0.000 0.987 308 E CA 1.094 57.466 56.400 -0.047 0.000 0.799 308 E CB -0.190 29.487 29.700 -0.039 0.000 0.752 308 E HN 0.560 nan 8.360 nan 0.000 0.449 309 K N 0.749 121.104 120.400 -0.074 0.000 2.032 309 K HA -0.125 4.197 4.320 0.002 0.000 0.209 309 K C 2.270 178.796 176.600 -0.123 0.000 1.048 309 K CA 1.212 57.441 56.287 -0.097 0.000 0.927 309 K CB -0.214 32.224 32.500 -0.103 0.000 0.712 309 K HN -0.017 nan 8.250 nan 0.000 0.441 310 V N 1.415 121.257 119.914 -0.120 0.000 2.407 310 V HA -0.252 3.869 4.120 0.002 0.000 0.248 310 V C 2.305 178.331 176.094 -0.113 0.000 1.055 310 V CA 2.012 64.233 62.300 -0.133 0.000 1.049 310 V CB -0.637 31.116 31.823 -0.117 0.000 0.662 310 V HN 0.368 nan 8.190 nan 0.000 0.455 311 A N -0.648 122.123 122.820 -0.083 0.000 2.014 311 A HA -0.155 4.167 4.320 0.002 0.000 0.218 311 A C 2.359 179.901 177.584 -0.069 0.000 1.163 311 A CA 2.071 54.073 52.037 -0.058 0.000 0.652 311 A CB -0.649 18.328 19.000 -0.038 0.000 0.808 311 A HN 0.506 nan 8.150 nan 0.000 0.449 312 T N -0.368 114.128 114.554 -0.096 0.000 2.732 312 T HA -0.100 4.252 4.350 0.002 0.000 0.261 312 T C 1.901 176.491 174.700 -0.183 0.000 1.040 312 T CA 1.530 63.564 62.100 -0.110 0.000 1.145 312 T CB -0.431 68.374 68.868 -0.105 0.000 0.866 312 T HN 0.143 nan 8.240 nan 0.000 0.427 313 V N 1.607 121.370 119.914 -0.251 0.000 2.324 313 V HA -0.228 3.894 4.120 0.002 0.000 0.250 313 V C 2.606 178.379 176.094 -0.534 0.000 1.060 313 V CA 1.914 63.942 62.300 -0.454 0.000 1.042 313 V CB -0.623 30.978 31.823 -0.371 0.000 0.650 313 V HN 0.304 nan 8.190 nan 0.000 0.450 314 R N 0.065 120.434 120.500 -0.218 0.000 2.091 314 R HA -0.182 4.159 4.340 0.002 0.000 0.238 314 R C 2.524 178.894 176.300 0.116 0.000 1.136 314 R CA 1.902 58.018 56.100 0.027 0.000 0.959 314 R CB -0.402 29.937 30.300 0.066 0.000 0.856 314 R HN 0.437 nan 8.270 nan 0.000 0.437 315 R N 0.158 120.657 120.500 -0.001 0.000 2.066 315 R HA -0.093 4.249 4.340 0.002 0.000 0.232 315 R C 2.231 178.518 176.300 -0.020 0.000 1.131 315 R CA 1.586 57.694 56.100 0.014 0.000 0.955 315 R CB -0.341 29.951 30.300 -0.012 0.000 0.851 315 R HN 0.283 nan 8.270 nan 0.000 0.432 316 L N 0.064 121.192 121.223 -0.159 0.000 2.043 316 L HA -0.256 4.085 4.340 0.002 0.000 0.212 316 L C 2.403 179.181 176.870 -0.153 0.000 1.075 316 L CA 1.439 56.141 54.840 -0.229 0.000 0.752 316 L CB -0.634 41.102 42.059 -0.538 0.000 0.891 316 L HN 0.246 nan 8.230 nan 0.000 0.432 317 Y N 0.404 120.603 120.300 -0.169 0.000 2.181 317 Y HA -0.243 4.308 4.550 0.003 0.000 0.288 317 Y C 2.590 178.535 175.900 0.075 0.000 1.146 317 Y CA 0.962 59.054 58.100 -0.013 0.000 1.164 317 Y CB -0.763 37.806 38.460 0.182 0.000 0.982 317 Y HN 0.277 nan 8.280 nan 0.000 0.515 318 E N 0.021 120.350 120.200 0.216 0.000 2.058 318 E HA -0.230 4.121 4.350 0.002 0.000 0.194 318 E C 2.044 178.696 176.600 0.087 0.000 0.997 318 E CA 1.432 57.881 56.400 0.082 0.000 0.801 318 E CB -0.254 29.471 29.700 0.043 0.000 0.746 318 E HN 0.569 nan 8.360 nan 0.000 0.450 319 E N 0.436 120.697 120.200 0.101 0.000 2.130 319 E HA -0.192 4.160 4.350 0.002 0.000 0.196 319 E C 1.800 178.478 176.600 0.130 0.000 0.998 319 E CA 1.026 57.487 56.400 0.102 0.000 0.806 319 E CB -0.105 29.659 29.700 0.108 0.000 0.738 319 E HN 0.218 nan 8.360 nan 0.000 0.459 320 A N 1.188 124.135 122.820 0.212 0.000 2.235 320 A HA -0.065 4.256 4.320 0.002 0.000 0.208 320 A C 0.422 178.076 177.584 0.117 0.000 1.172 320 A CA 0.743 52.896 52.037 0.193 0.000 0.786 320 A CB -0.145 19.074 19.000 0.364 0.000 0.804 320 A HN 0.327 nan 8.150 nan 0.000 0.479 321 D N -1.399 119.061 120.400 0.100 0.000 2.737 321 D HA -0.175 4.467 4.640 0.002 0.000 0.238 321 D C 0.467 176.817 176.300 0.084 0.000 1.157 321 D CA 0.753 54.794 54.000 0.068 0.000 0.694 321 D CB -1.648 39.183 40.800 0.051 0.000 1.021 321 D HN 0.437 nan 8.370 nan 0.000 0.420 322 L N 0.162 121.444 121.223 0.098 0.000 2.093 322 L HA -0.177 4.164 4.340 0.002 0.000 0.208 322 L C 2.512 179.500 176.870 0.198 0.000 1.085 322 L CA 0.963 55.871 54.840 0.115 0.000 0.755 322 L CB -0.445 41.661 42.059 0.079 0.000 0.904 322 L HN 0.328 nan 8.230 nan 0.000 0.435 323 Q N 0.020 119.888 119.800 0.113 0.000 2.197 323 Q HA -0.179 4.162 4.340 0.002 0.000 0.207 323 Q C 2.238 178.361 176.000 0.206 0.000 0.984 323 Q CA 1.761 57.649 55.803 0.142 0.000 0.869 323 Q CB -0.797 27.949 28.738 0.013 0.000 0.906 323 Q HN 0.583 nan 8.270 nan 0.000 0.426 324 G N 1.451 110.337 108.800 0.145 0.000 2.402 324 G HA2 -0.234 3.728 3.960 0.002 0.000 0.216 324 G HA3 -0.234 3.728 3.960 0.002 0.000 0.216 324 G C 1.130 176.137 174.900 0.178 0.000 1.162 324 G CA 0.759 45.936 45.100 0.129 0.000 0.777 324 G HN 0.286 nan 8.290 nan 0.000 0.539 325 D N -0.536 120.000 120.400 0.227 0.000 2.144 325 D HA -0.117 4.524 4.640 0.002 0.000 0.199 325 D C 1.942 178.530 176.300 0.479 0.000 0.984 325 D CA 0.831 55.010 54.000 0.298 0.000 0.834 325 D CB -0.112 40.831 40.800 0.238 0.000 0.955 325 D HN 0.339 nan 8.370 nan 0.000 0.465 326 Y N 2.241 122.786 120.300 0.409 0.000 2.089 326 Y HA -0.236 4.315 4.550 0.002 0.000 0.282 326 Y C 2.384 178.389 175.900 0.175 0.000 1.139 326 Y CA 0.973 59.223 58.100 0.251 0.000 1.123 326 Y CB -0.605 37.941 38.460 0.143 0.000 0.980 326 Y HN -0.249 nan 8.280 nan 0.000 0.493 327 V N 0.649 120.622 119.914 0.098 0.000 2.317 327 V HA -0.404 3.717 4.120 0.002 0.000 0.251 327 V C 2.642 178.724 176.094 -0.019 0.000 1.065 327 V CA 1.951 64.245 62.300 -0.010 0.000 1.049 327 V CB -1.811 30.051 31.823 0.066 0.000 0.651 327 V HN 0.574 nan 8.190 nan 0.000 0.450 328 A N -0.734 122.125 122.820 0.065 0.000 1.845 328 A HA -0.263 4.059 4.320 0.002 0.000 0.215 328 A C 2.176 179.802 177.584 0.069 0.000 1.195 328 A CA 2.091 54.172 52.037 0.073 0.000 0.616 328 A CB -0.877 18.193 19.000 0.117 0.000 0.832 328 A HN 0.607 nan 8.150 nan 0.000 0.443 329 Y N 0.733 121.019 120.300 -0.023 0.000 2.081 329 Y HA -0.281 4.271 4.550 0.003 0.000 0.280 329 Y C 2.346 178.168 175.900 -0.131 0.000 1.163 329 Y CA 2.436 60.506 58.100 -0.049 0.000 1.135 329 Y CB -0.621 37.807 38.460 -0.054 0.000 0.970 329 Y HN 0.549 nan 8.280 nan 0.000 0.498 330 E N -0.130 119.890 120.200 -0.301 0.000 2.097 330 E HA -0.276 4.076 4.350 0.002 0.000 0.196 330 E C 2.259 178.729 176.600 -0.216 0.000 1.000 330 E CA 1.397 57.595 56.400 -0.336 0.000 0.804 330 E CB -0.407 29.073 29.700 -0.366 0.000 0.740 330 E HN 0.579 nan 8.360 nan 0.000 0.454 331 A N 1.066 123.812 122.820 -0.124 0.000 1.877 331 A HA -0.087 4.234 4.320 0.002 0.000 0.216 331 A C 2.423 179.940 177.584 -0.112 0.000 1.186 331 A CA 1.879 53.879 52.037 -0.062 0.000 0.620 331 A CB -0.875 18.108 19.000 -0.027 0.000 0.822 331 A HN 0.431 nan 8.150 nan 0.000 0.443 332 A N -0.629 122.111 122.820 -0.133 0.000 1.933 332 A HA 0.013 4.334 4.320 0.002 0.000 0.218 332 A C 2.233 179.676 177.584 -0.236 0.000 1.175 332 A CA 1.838 53.791 52.037 -0.140 0.000 0.628 332 A CB -0.856 18.097 19.000 -0.079 0.000 0.814 332 A HN 0.385 nan 8.150 nan 0.000 0.444 333 V N -0.230 119.458 119.914 -0.376 0.000 2.307 333 V HA -0.195 3.926 4.120 0.002 0.000 0.245 333 V C 3.034 178.858 176.094 -0.450 0.000 1.045 333 V CA 1.767 63.777 62.300 -0.484 0.000 1.024 333 V CB -1.265 30.118 31.823 -0.732 0.000 0.651 333 V HN 0.591 nan 8.190 nan 0.000 0.449 334 A N -0.099 122.546 122.820 -0.290 0.000 2.024 334 A HA -0.271 4.050 4.320 0.002 0.000 0.220 334 A C 2.110 179.536 177.584 -0.264 0.000 1.164 334 A CA 2.163 54.102 52.037 -0.163 0.000 0.643 334 A CB -0.438 18.602 19.000 0.066 0.000 0.806 334 A HN 0.600 nan 8.150 nan 0.000 0.451 335 E N 0.296 120.358 120.200 -0.229 0.000 1.999 335 E HA -0.192 4.160 4.350 0.002 0.000 0.194 335 E C 2.163 178.616 176.600 -0.244 0.000 0.995 335 E CA 1.922 58.203 56.400 -0.197 0.000 0.825 335 E CB -0.550 29.061 29.700 -0.149 0.000 0.777 335 E HN 0.657 nan 8.360 nan 0.000 0.459 336 Q N -0.170 119.477 119.800 -0.256 0.000 2.152 336 Q HA -0.153 4.188 4.340 0.002 0.000 0.206 336 Q C 2.344 178.138 176.000 -0.343 0.000 0.985 336 Q CA 1.713 57.362 55.803 -0.258 0.000 0.863 336 Q CB -0.254 28.344 28.738 -0.233 0.000 0.904 336 Q HN 0.208 nan 8.270 nan 0.000 0.422 337 V N 1.268 120.877 119.914 -0.509 0.000 2.332 337 V HA -0.295 3.827 4.120 0.002 0.000 0.248 337 V C 2.289 178.056 176.094 -0.546 0.000 1.055 337 V CA 2.042 63.921 62.300 -0.702 0.000 1.038 337 V CB -0.507 30.495 31.823 -1.369 0.000 0.651 337 V HN 0.250 nan 8.190 nan 0.000 0.450 338 K N 0.495 120.630 120.400 -0.443 0.000 2.002 338 K HA -0.192 4.129 4.320 0.002 0.000 0.209 338 K C 2.038 178.505 176.600 -0.222 0.000 1.048 338 K CA 1.859 57.969 56.287 -0.295 0.000 0.930 338 K CB -0.383 31.984 32.500 -0.221 0.000 0.714 338 K HN 0.583 nan 8.250 nan 0.000 0.438 339 E N -0.272 119.806 120.200 -0.203 0.000 2.012 339 E HA -0.206 4.146 4.350 0.002 0.000 0.197 339 E C 1.912 178.422 176.600 -0.150 0.000 1.007 339 E CA 1.483 57.791 56.400 -0.153 0.000 0.816 339 E CB -0.244 29.374 29.700 -0.137 0.000 0.762 339 E HN 0.055 nan 8.360 nan 0.000 0.451 340 L N 0.932 122.049 121.223 -0.176 0.000 2.051 340 L HA -0.245 4.097 4.340 0.002 0.000 0.214 340 L C 2.236 179.018 176.870 -0.146 0.000 1.076 340 L CA 1.571 56.318 54.840 -0.156 0.000 0.758 340 L CB -0.581 41.367 42.059 -0.185 0.000 0.890 340 L HN 0.250 nan 8.230 nan 0.000 0.433 341 I N -1.045 119.413 120.570 -0.187 0.000 2.264 341 I HA -0.255 3.916 4.170 0.002 0.000 0.248 341 I C 2.299 178.349 176.117 -0.111 0.000 1.111 341 I CA 0.892 62.093 61.300 -0.164 0.000 1.382 341 I CB -0.301 37.584 38.000 -0.192 0.000 1.060 341 I HN 0.289 nan 8.210 nan 0.000 0.418 342 E N 1.020 121.157 120.200 -0.106 0.000 2.150 342 E HA -0.160 4.192 4.350 0.002 0.000 0.193 342 E C 2.080 178.646 176.600 -0.057 0.000 0.985 342 E CA 0.934 57.288 56.400 -0.076 0.000 0.814 342 E CB -0.115 29.539 29.700 -0.076 0.000 0.752 342 E HN 0.480 nan 8.360 nan 0.000 0.466 343 K N 0.383 120.746 120.400 -0.061 0.000 2.057 343 K HA -0.055 4.266 4.320 0.002 0.000 0.207 343 K C 2.338 178.925 176.600 -0.022 0.000 1.049 343 K CA 0.741 57.003 56.287 -0.042 0.000 0.931 343 K CB -0.117 32.355 32.500 -0.046 0.000 0.714 343 K HN 0.084 nan 8.250 nan 0.000 0.440 344 L N 0.454 121.664 121.223 -0.020 0.000 1.961 344 L HA -0.197 4.145 4.340 0.002 0.000 0.210 344 L C 2.676 179.559 176.870 0.021 0.000 1.072 344 L CA 1.247 56.100 54.840 0.021 0.000 0.749 344 L CB -0.526 41.549 42.059 0.028 0.000 0.889 344 L HN 0.215 nan 8.230 nan 0.000 0.432 345 R N 0.265 120.762 120.500 -0.006 0.000 2.196 345 R HA -0.263 4.079 4.340 0.002 0.000 0.259 345 R C 2.269 178.570 176.300 0.001 0.000 1.154 345 R CA 1.819 57.916 56.100 -0.006 0.000 0.976 345 R CB -0.466 29.818 30.300 -0.027 0.000 0.888 345 R HN 0.314 nan 8.270 nan 0.000 0.453 346 L N -0.687 120.533 121.223 -0.005 0.000 1.963 346 L HA -0.337 4.004 4.340 0.002 0.000 0.220 346 L C 2.613 179.486 176.870 0.004 0.000 1.076 346 L CA 1.947 56.784 54.840 -0.005 0.000 0.772 346 L CB -0.578 41.475 42.059 -0.010 0.000 0.892 346 L HN 0.420 nan 8.230 nan 0.000 0.435 347 C N -1.873 117.434 119.300 0.010 0.000 2.634 347 C HA 0.109 4.571 4.460 0.002 0.000 0.268 347 C C 1.249 176.254 174.990 0.025 0.000 1.322 347 C CA -0.242 58.783 59.018 0.012 0.000 1.737 347 C CB -0.258 27.486 27.740 0.007 0.000 1.976 347 C HN 0.362 nan 8.230 nan 0.000 0.547 348 S N 1.220 116.949 115.700 0.049 0.000 2.216 348 S HA 0.191 4.663 4.470 0.002 0.000 0.156 348 S C -1.794 172.860 174.600 0.091 0.000 1.665 348 S CA -0.402 57.849 58.200 0.086 0.000 1.262 348 S CB 1.062 64.357 63.200 0.157 0.000 1.207 348 S HN 0.340 nan 8.310 nan 0.000 0.427 349 P HA -0.052 nan 4.420 nan 0.000 0.216 349 P C 1.618 178.941 177.300 0.038 0.000 1.153 349 P CA 1.107 64.225 63.100 0.031 0.000 0.848 349 P CB -0.022 31.688 31.700 0.016 0.000 0.787 350 G N -0.878 107.959 108.800 0.061 0.000 2.408 350 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 350 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 350 G C 1.351 176.317 174.900 0.109 0.000 1.150 350 G CA 0.176 45.316 45.100 0.066 0.000 0.776 350 G HN 0.174 nan 8.290 nan 0.000 0.542 351 F N 2.245 122.181 119.950 -0.023 0.000 2.187 351 F HA 0.300 4.827 4.527 0.001 0.000 0.295 351 F C 2.704 178.489 175.800 -0.025 0.000 1.091 351 F CA 0.765 58.750 58.000 -0.025 0.000 1.308 351 F CB -0.369 38.615 39.000 -0.027 0.000 1.030 351 F HN 0.202 nan 8.300 nan 0.000 0.487 352 A N 0.552 123.328 122.820 -0.073 0.000 1.940 352 A HA -0.102 4.219 4.320 0.002 0.000 0.219 352 A C 2.429 179.910 177.584 -0.173 0.000 1.176 352 A CA 1.946 53.881 52.037 -0.170 0.000 0.631 352 A CB -1.542 17.422 19.000 -0.060 0.000 0.814 352 A HN 0.485 nan 8.150 nan 0.000 0.446 353 A N 0.376 123.135 122.820 -0.101 0.000 1.877 353 A HA -0.100 4.222 4.320 0.002 0.000 0.216 353 A C 2.535 180.058 177.584 -0.102 0.000 1.186 353 A CA 2.427 54.419 52.037 -0.076 0.000 0.620 353 A CB -1.100 17.878 19.000 -0.037 0.000 0.822 353 A HN 1.016 nan 8.150 nan 0.000 0.443 354 S N -0.196 115.428 115.700 -0.127 0.000 2.382 354 S HA -0.141 4.330 4.470 0.002 0.000 0.228 354 S C 1.746 176.229 174.600 -0.195 0.000 1.027 354 S CA 1.484 59.603 58.200 -0.134 0.000 0.991 354 S CB -1.048 62.092 63.200 -0.100 0.000 0.823 354 S HN 0.257 nan 8.310 nan 0.000 0.469 355 V N 2.345 122.055 119.914 -0.340 0.000 2.295 355 V HA -0.172 3.950 4.120 0.002 0.000 0.246 355 V C 2.855 178.890 176.094 -0.098 0.000 1.049 355 V CA 2.122 64.241 62.300 -0.302 0.000 1.024 355 V CB -0.867 30.691 31.823 -0.442 0.000 0.648 355 V HN 0.537 nan 8.190 nan 0.000 0.447 356 E N -0.169 119.982 120.200 -0.081 0.000 2.118 356 E HA -0.222 4.130 4.350 0.002 0.000 0.195 356 E C 2.319 178.953 176.600 0.057 0.000 0.992 356 E CA 1.883 58.298 56.400 0.025 0.000 0.804 356 E CB -0.223 29.470 29.700 -0.011 0.000 0.741 356 E HN 0.606 nan 8.360 nan 0.000 0.458 357 T N 1.934 116.484 114.554 -0.007 0.000 2.684 357 T HA -0.157 4.194 4.350 0.002 0.000 0.267 357 T C 1.792 176.494 174.700 0.003 0.000 1.036 357 T CA 0.716 62.807 62.100 -0.014 0.000 1.148 357 T CB -0.226 68.617 68.868 -0.042 0.000 0.863 357 T HN 0.157 nan 8.240 nan 0.000 0.436 358 L N -0.022 121.207 121.223 0.011 0.000 2.046 358 L HA -0.095 4.247 4.340 0.002 0.000 0.208 358 L C 2.297 179.263 176.870 0.160 0.000 1.077 358 L CA 1.723 56.588 54.840 0.041 0.000 0.747 358 L CB -0.545 41.530 42.059 0.026 0.000 0.896 358 L HN 0.604 nan 8.230 nan 0.000 0.432 359 W N 0.753 122.046 121.300 -0.011 0.000 2.425 359 W HA -0.130 4.531 4.660 0.001 0.000 0.277 359 W C 1.761 178.312 176.519 0.052 0.000 1.231 359 W CA 0.989 58.340 57.345 0.011 0.000 1.248 359 W CB -0.131 29.283 29.460 -0.076 0.000 1.117 359 W HN 0.263 nan 8.180 nan 0.000 0.568 360 G N 1.031 109.784 108.800 -0.078 0.000 2.408 360 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 360 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 360 G C 1.501 176.324 174.900 -0.129 0.000 1.150 360 G CA 0.699 45.703 45.100 -0.160 0.000 0.776 360 G HN 0.214 nan 8.290 nan 0.000 0.542 361 K N -0.104 120.257 120.400 -0.064 0.000 2.365 361 K HA 0.030 4.351 4.320 0.002 0.000 0.199 361 K C 2.385 178.981 176.600 -0.007 0.000 1.045 361 K CA 1.242 57.510 56.287 -0.033 0.000 0.962 361 K CB 0.123 32.605 32.500 -0.029 0.000 0.759 361 K HN 0.264 nan 8.250 nan 0.000 0.469 362 T N -0.605 113.926 114.554 -0.038 0.000 2.990 362 T HA -0.052 4.300 4.350 0.002 0.000 0.237 362 T C 0.071 174.719 174.700 -0.087 0.000 1.009 362 T CA -0.095 62.036 62.100 0.053 0.000 1.195 362 T CB -0.361 68.647 68.868 0.233 0.000 0.885 362 T HN 0.088 nan 8.240 nan 0.000 0.424 363 Y N 3.700 123.552 120.300 -0.748 0.000 2.916 363 Y HA -0.084 4.467 4.550 0.003 0.000 0.344 363 Y C 0.749 176.512 175.900 -0.229 0.000 1.282 363 Y CA -0.036 57.638 58.100 -0.711 0.000 1.604 363 Y CB -0.334 37.430 38.460 -1.159 0.000 1.207 363 Y HN 0.205 nan 8.280 nan 0.000 0.561 364 K N 3.475 123.563 120.400 -0.519 0.000 3.071 364 K HA -0.299 4.022 4.320 0.002 0.000 0.262 364 K C -0.041 176.468 176.600 -0.153 0.000 0.977 364 K CA 1.011 57.083 56.287 -0.359 0.000 0.721 364 K CB -0.970 31.253 32.500 -0.462 0.000 1.293 364 K HN 0.815 nan 8.250 nan 0.000 0.475 365 R N 0.060 120.504 120.500 -0.093 0.000 2.734 365 R HA 0.023 4.365 4.340 0.002 0.000 0.266 365 R C 0.663 176.936 176.300 -0.046 0.000 1.044 365 R CA -0.219 55.858 56.100 -0.039 0.000 1.128 365 R CB 0.408 30.721 30.300 0.021 0.000 1.010 365 R HN 0.076 nan 8.270 nan 0.000 0.461 366 Q N 0.968 120.752 119.800 -0.026 0.000 2.402 366 Q HA 0.050 4.391 4.340 0.002 0.000 0.206 366 Q C -0.081 175.904 176.000 -0.025 0.000 0.919 366 Q CA 1.115 56.903 55.803 -0.025 0.000 0.923 366 Q CB 0.316 29.046 28.738 -0.013 0.000 1.048 366 Q HN 0.777 nan 8.270 nan 0.000 0.515 367 K N 0.000 120.390 120.400 -0.017 0.000 2.780 367 K HA 0.000 4.321 4.320 0.002 0.000 0.191 367 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 367 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543