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 3dyg_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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 P HA -0.098 nan 4.420 nan 0.000 0.215 2 P C 1.541 178.861 177.300 0.034 0.000 1.157 2 P CA 1.530 64.629 63.100 -0.001 0.000 0.874 2 P CB -0.195 31.478 31.700 -0.045 0.000 0.790 3 M N -0.792 118.838 119.600 0.049 0.000 2.175 3 M HA -0.161 4.319 4.480 -0.001 0.000 0.264 3 M C 2.134 178.519 176.300 0.142 0.000 1.063 3 M CA 1.738 57.102 55.300 0.108 0.000 1.119 3 M CB -0.993 31.669 32.600 0.103 0.000 1.377 3 M HN -0.234 nan 8.290 nan 0.000 0.415 4 Q N 0.072 119.934 119.800 0.104 0.000 2.020 4 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 4 Q C 2.210 178.281 176.000 0.117 0.000 0.982 4 Q CA 2.621 58.483 55.803 0.098 0.000 0.838 4 Q CB -0.608 28.173 28.738 0.072 0.000 0.899 4 Q HN 0.671 nan 8.270 nan 0.000 0.423 5 M N -1.161 118.512 119.600 0.121 0.000 2.117 5 M HA -0.142 4.338 4.480 -0.001 0.000 0.262 5 M C 1.673 178.090 176.300 0.196 0.000 1.065 5 M CA 1.587 56.966 55.300 0.131 0.000 1.114 5 M CB -0.273 32.392 32.600 0.110 0.000 1.361 5 M HN 0.310 nan 8.290 nan 0.000 0.408 6 F N 1.112 121.084 119.950 0.036 0.000 2.161 6 F HA -0.237 4.290 4.527 -0.001 0.000 0.300 6 F C 1.940 177.915 175.800 0.291 0.000 1.089 6 F CA 1.561 59.603 58.000 0.070 0.000 1.282 6 F CB -0.255 38.677 39.000 -0.112 0.000 1.010 6 F HN 0.187 nan 8.300 nan 0.000 0.485 7 M N -0.336 119.381 119.600 0.196 0.000 2.349 7 M HA -0.113 4.366 4.480 -0.001 0.000 0.266 7 M C 2.016 178.378 176.300 0.104 0.000 1.076 7 M CA 1.189 56.565 55.300 0.125 0.000 1.126 7 M CB -1.298 31.356 32.600 0.090 0.000 1.392 7 M HN 0.275 nan 8.290 nan 0.000 0.440 8 Q N -0.457 119.401 119.800 0.096 0.000 2.079 8 Q HA -0.090 4.249 4.340 -0.001 0.000 0.200 8 Q C 2.139 178.158 176.000 0.031 0.000 0.974 8 Q CA 1.292 57.134 55.803 0.064 0.000 0.840 8 Q CB -0.194 28.589 28.738 0.075 0.000 0.898 8 Q HN 0.319 nan 8.270 nan 0.000 0.430 9 V N 0.268 120.202 119.914 0.034 0.000 2.515 9 V HA -0.248 3.872 4.120 -0.001 0.000 0.250 9 V C 1.883 177.855 176.094 -0.203 0.000 1.058 9 V CA 1.546 63.808 62.300 -0.062 0.000 1.064 9 V CB -0.695 31.058 31.823 -0.118 0.000 0.675 9 V HN 0.364 nan 8.190 nan 0.000 0.461 10 Y N 1.771 121.828 120.300 -0.405 0.000 2.128 10 Y HA -0.249 4.301 4.550 -0.001 0.000 0.284 10 Y C 2.338 177.936 175.900 -0.503 0.000 1.154 10 Y CA 2.031 59.599 58.100 -0.888 0.000 1.149 10 Y CB -0.306 37.556 38.460 -0.998 0.000 0.976 10 Y HN 0.334 nan 8.280 nan 0.000 0.505 11 D N 0.027 120.241 120.400 -0.310 0.000 2.144 11 D HA -0.200 4.440 4.640 -0.001 0.000 0.200 11 D C 2.018 178.159 176.300 -0.265 0.000 0.978 11 D CA 1.555 55.380 54.000 -0.292 0.000 0.833 11 D CB -0.358 40.385 40.800 -0.095 0.000 0.961 11 D HN 0.653 nan 8.370 nan 0.000 0.470 12 E N 0.624 120.725 120.200 -0.165 0.000 2.077 12 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 12 E C 2.252 178.821 176.600 -0.052 0.000 0.989 12 E CA 0.624 56.998 56.400 -0.043 0.000 0.800 12 E CB -0.044 29.699 29.700 0.072 0.000 0.746 12 E HN 0.221 nan 8.360 nan 0.000 0.452 13 I N 0.696 121.151 120.570 -0.193 0.000 2.202 13 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 13 I C 2.840 178.723 176.117 -0.390 0.000 1.091 13 I CA 1.236 62.406 61.300 -0.217 0.000 1.368 13 I CB -0.314 37.421 38.000 -0.442 0.000 1.058 13 I HN 0.286 nan 8.210 nan 0.000 0.410 14 Q N 0.898 120.334 119.800 -0.607 0.000 2.050 14 Q HA -0.277 4.062 4.340 -0.001 0.000 0.202 14 Q C 2.388 178.129 176.000 -0.432 0.000 0.980 14 Q CA 1.973 57.402 55.803 -0.623 0.000 0.840 14 Q CB -0.103 28.203 28.738 -0.720 0.000 0.898 14 Q HN 0.426 nan 8.270 nan 0.000 0.424 15 M N -0.284 119.134 119.600 -0.304 0.000 2.108 15 M HA -0.180 4.300 4.480 -0.001 0.000 0.261 15 M C 1.903 178.072 176.300 -0.217 0.000 1.066 15 M CA 1.663 56.836 55.300 -0.212 0.000 1.107 15 M CB -0.236 32.289 32.600 -0.124 0.000 1.356 15 M HN 0.407 nan 8.290 nan 0.000 0.406 16 F N 1.119 120.870 119.950 -0.332 0.000 2.069 16 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 16 F C 1.638 177.193 175.800 -0.409 0.000 1.113 16 F CA 1.896 59.648 58.000 -0.413 0.000 1.214 16 F CB -0.749 37.856 39.000 -0.658 0.000 0.978 16 F HN 0.110 nan 8.300 nan 0.000 0.474 17 L N -0.045 120.634 121.223 -0.907 0.000 1.994 17 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 17 L C 2.650 179.109 176.870 -0.685 0.000 1.071 17 L CA 1.469 55.718 54.840 -0.985 0.000 0.745 17 L CB -0.928 40.545 42.059 -0.978 0.000 0.892 17 L HN 0.248 nan 8.230 nan 0.000 0.431 18 L N -0.563 120.348 121.223 -0.519 0.000 2.017 18 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 18 L C 2.594 179.309 176.870 -0.259 0.000 1.073 18 L CA 1.429 56.070 54.840 -0.331 0.000 0.745 18 L CB -0.604 41.299 42.059 -0.261 0.000 0.894 18 L HN 0.338 nan 8.230 nan 0.000 0.432 19 E N -0.076 119.963 120.200 -0.269 0.000 2.106 19 E HA -0.265 4.085 4.350 -0.001 0.000 0.192 19 E C 2.015 178.504 176.600 -0.185 0.000 0.984 19 E CA 1.078 57.368 56.400 -0.183 0.000 0.806 19 E CB -0.058 29.555 29.700 -0.144 0.000 0.750 19 E HN 0.492 nan 8.360 nan 0.000 0.458 20 E N 1.279 121.281 120.200 -0.331 0.000 2.110 20 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 20 E C 2.125 178.694 176.600 -0.052 0.000 0.988 20 E CA 0.665 56.919 56.400 -0.244 0.000 0.804 20 E CB -0.005 29.384 29.700 -0.517 0.000 0.745 20 E HN 0.218 nan 8.360 nan 0.000 0.458 21 L N 0.693 121.808 121.223 -0.179 0.000 2.046 21 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 21 L C 2.762 179.675 176.870 0.072 0.000 1.077 21 L CA 1.430 56.218 54.840 -0.087 0.000 0.747 21 L CB -0.436 41.518 42.059 -0.174 0.000 0.896 21 L HN 0.277 nan 8.230 nan 0.000 0.432 22 E N 0.129 120.329 120.200 -0.000 0.000 2.047 22 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 22 E C 2.214 178.835 176.600 0.036 0.000 0.987 22 E CA 0.992 57.402 56.400 0.016 0.000 0.799 22 E CB 0.210 29.899 29.700 -0.018 0.000 0.752 22 E HN 0.236 nan 8.360 nan 0.000 0.449 23 L N 0.647 121.886 121.223 0.028 0.000 2.072 23 L HA -0.075 4.265 4.340 -0.001 0.000 0.205 23 L C 1.980 178.873 176.870 0.039 0.000 1.079 23 L CA 1.764 56.620 54.840 0.026 0.000 0.752 23 L CB -0.476 41.589 42.059 0.009 0.000 0.906 23 L HN 0.026 nan 8.230 nan 0.000 0.436 24 K N -2.431 118.028 120.400 0.098 0.000 2.380 24 K HA 0.169 4.488 4.320 -0.001 0.000 0.198 24 K C 1.057 177.578 176.600 -0.131 0.000 1.070 24 K CA 0.078 56.370 56.287 0.008 0.000 1.040 24 K CB 0.422 32.924 32.500 0.003 0.000 0.903 24 K HN 0.042 nan 8.250 nan 0.000 0.549 25 F N 0.704 120.637 119.950 -0.028 0.000 2.661 25 F HA 0.122 4.648 4.527 -0.001 0.000 0.306 25 F C -0.039 175.753 175.800 -0.012 0.000 1.094 25 F CA -0.481 57.510 58.000 -0.015 0.000 1.254 25 F CB 0.593 39.588 39.000 -0.009 0.000 1.040 25 F HN -0.046 nan 8.300 nan 0.000 0.562 26 D N 1.576 122.042 120.400 0.110 0.000 2.772 26 D HA -0.267 4.372 4.640 -0.001 0.000 0.233 26 D C 0.151 176.494 176.300 0.071 0.000 1.143 26 D CA 0.573 54.609 54.000 0.061 0.000 0.700 26 D CB -0.870 39.946 40.800 0.026 0.000 1.076 26 D HN 0.312 nan 8.370 nan 0.000 0.430 27 M N 1.039 120.693 119.600 0.089 0.000 2.235 27 M HA 0.160 4.639 4.480 -0.001 0.000 0.351 27 M C 0.374 176.698 176.300 0.040 0.000 1.178 27 M CA -0.502 54.838 55.300 0.066 0.000 1.143 27 M CB 0.618 33.258 32.600 0.066 0.000 1.530 27 M HN 0.135 nan 8.290 nan 0.000 0.461 28 D N 4.591 125.011 120.400 0.034 0.000 2.354 28 D HA 0.198 4.837 4.640 -0.001 0.000 0.247 28 D C -2.391 173.927 176.300 0.029 0.000 1.138 28 D CA -1.462 52.553 54.000 0.026 0.000 0.958 28 D CB 0.207 41.020 40.800 0.022 0.000 1.144 28 D HN 0.338 nan 8.370 nan 0.000 0.458 29 P HA -0.108 nan 4.420 nan 0.000 0.217 29 P C 0.879 178.205 177.300 0.043 0.000 1.150 29 P CA 1.297 64.413 63.100 0.027 0.000 0.832 29 P CB 0.096 31.808 31.700 0.021 0.000 0.787 30 N N -0.738 117.989 118.700 0.045 0.000 2.043 30 N HA -0.134 4.606 4.740 -0.001 0.000 0.193 30 N C 1.821 177.390 175.510 0.097 0.000 1.037 30 N CA 1.009 54.097 53.050 0.064 0.000 0.851 30 N CB -0.257 38.258 38.487 0.046 0.000 1.027 30 N HN 0.061 nan 8.380 nan 0.000 0.422 31 R N 0.304 120.849 120.500 0.075 0.000 2.115 31 R HA 0.014 4.354 4.340 -0.001 0.000 0.226 31 R C 2.045 178.436 176.300 0.150 0.000 1.100 31 R CA 0.532 56.693 56.100 0.100 0.000 0.980 31 R CB -0.188 30.134 30.300 0.038 0.000 0.875 31 R HN 0.101 nan 8.270 nan 0.000 0.445 32 V N 1.094 121.064 119.914 0.094 0.000 2.343 32 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 32 V C 2.479 178.626 176.094 0.087 0.000 1.051 32 V CA 1.843 64.184 62.300 0.069 0.000 1.036 32 V CB -0.538 31.297 31.823 0.020 0.000 0.654 32 V HN 0.313 nan 8.190 nan 0.000 0.451 33 R N -0.978 119.580 120.500 0.095 0.000 2.081 33 R HA -0.239 4.100 4.340 -0.001 0.000 0.235 33 R C 2.389 178.776 176.300 0.145 0.000 1.131 33 R CA 2.195 58.351 56.100 0.094 0.000 0.960 33 R CB -0.513 29.841 30.300 0.090 0.000 0.856 33 R HN 0.603 nan 8.270 nan 0.000 0.436 34 Y N 0.617 120.965 120.300 0.079 0.000 2.145 34 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 34 Y C 1.778 177.762 175.900 0.140 0.000 1.145 34 Y CA 1.462 59.637 58.100 0.125 0.000 1.148 34 Y CB -0.235 38.300 38.460 0.125 0.000 0.981 34 Y HN 0.075 nan 8.280 nan 0.000 0.507 35 L N 0.777 122.198 121.223 0.330 0.000 2.201 35 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 35 L C 2.586 179.519 176.870 0.105 0.000 1.105 35 L CA 1.664 56.666 54.840 0.269 0.000 0.775 35 L CB -1.164 41.106 42.059 0.352 0.000 0.913 35 L HN 0.284 nan 8.230 nan 0.000 0.440 36 R N -0.822 119.697 120.500 0.031 0.000 2.090 36 R HA -0.135 4.205 4.340 -0.001 0.000 0.228 36 R C 2.300 178.572 176.300 -0.047 0.000 1.110 36 R CA 0.944 57.019 56.100 -0.042 0.000 0.973 36 R CB 0.020 30.297 30.300 -0.039 0.000 0.869 36 R HN 0.026 nan 8.270 nan 0.000 0.440 37 K N 0.705 121.079 120.400 -0.044 0.000 2.025 37 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 37 K C 1.990 178.482 176.600 -0.180 0.000 1.049 37 K CA 1.281 57.537 56.287 -0.051 0.000 0.933 37 K CB -0.298 32.197 32.500 -0.008 0.000 0.714 37 K HN 0.232 nan 8.250 nan 0.000 0.438 38 M N 0.516 119.904 119.600 -0.353 0.000 2.108 38 M HA -0.180 4.300 4.480 -0.001 0.000 0.261 38 M C 2.097 178.051 176.300 -0.578 0.000 1.066 38 M CA 1.450 56.219 55.300 -0.885 0.000 1.107 38 M CB -0.430 31.745 32.600 -0.708 0.000 1.356 38 M HN 0.201 nan 8.290 nan 0.000 0.406 39 M N 0.116 119.597 119.600 -0.198 0.000 2.086 39 M HA -0.243 4.237 4.480 -0.001 0.000 0.261 39 M C 1.268 177.499 176.300 -0.116 0.000 1.067 39 M CA 2.078 57.326 55.300 -0.088 0.000 1.116 39 M CB -0.446 32.125 32.600 -0.049 0.000 1.348 39 M HN 0.164 nan 8.290 nan 0.000 0.407 40 D N -0.269 120.098 120.400 -0.054 0.000 2.117 40 D HA -0.129 4.511 4.640 -0.001 0.000 0.197 40 D C 1.885 178.152 176.300 -0.056 0.000 0.987 40 D CA 1.884 55.879 54.000 -0.009 0.000 0.829 40 D CB -0.540 40.275 40.800 0.025 0.000 0.961 40 D HN 0.402 nan 8.370 nan 0.000 0.460 41 T N -0.019 114.471 114.554 -0.106 0.000 2.777 41 T HA -0.105 4.245 4.350 -0.001 0.000 0.266 41 T C 2.117 176.765 174.700 -0.086 0.000 1.040 41 T CA 1.943 64.010 62.100 -0.055 0.000 1.141 41 T CB -0.303 68.558 68.868 -0.011 0.000 0.868 41 T HN 0.347 nan 8.240 nan 0.000 0.444 42 T N -1.169 113.240 114.554 -0.242 0.000 3.035 42 T HA 0.010 4.360 4.350 -0.001 0.000 0.259 42 T C 2.123 176.763 174.700 -0.100 0.000 1.078 42 T CA 0.564 62.549 62.100 -0.191 0.000 1.132 42 T CB -0.735 67.921 68.868 -0.353 0.000 0.900 42 T HN 0.412 nan 8.240 nan 0.000 0.480 43 C N 0.729 119.952 119.300 -0.129 0.000 2.674 43 C HA 0.545 5.005 4.460 -0.001 0.000 0.276 43 C C 0.859 175.950 174.990 0.168 0.000 1.300 43 C CA -0.746 58.246 59.018 -0.044 0.000 1.732 43 C CB -0.736 26.813 27.740 -0.318 0.000 2.076 43 C HN 0.498 nan 8.230 nan 0.000 0.548 44 L N 0.283 121.555 121.223 0.081 0.000 2.334 44 L HA 0.702 5.041 4.340 -0.001 0.000 0.272 44 L C 1.113 178.057 176.870 0.123 0.000 1.020 44 L CA 0.536 55.496 54.840 0.199 0.000 0.812 44 L CB 1.171 43.246 42.059 0.028 0.000 1.264 44 L HN 0.367 nan 8.230 nan 0.000 0.439 45 G N 0.868 109.724 108.800 0.094 0.000 2.481 45 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.200 45 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.200 45 G C 0.437 175.234 174.900 -0.172 0.000 1.012 45 G CA -0.256 44.835 45.100 -0.015 0.000 0.676 45 G HN 0.982 nan 8.290 nan 0.000 0.488 46 G N 0.004 108.599 108.800 -0.341 0.000 2.489 46 G HA2 0.481 4.441 3.960 -0.001 0.000 0.271 46 G HA3 0.481 4.441 3.960 -0.001 0.000 0.271 46 G C 0.698 175.206 174.900 -0.653 0.000 1.427 46 G CA 0.568 45.438 45.100 -0.383 0.000 1.057 46 G HN 0.260 nan 8.290 nan 0.000 0.532 47 K N -1.302 118.841 120.400 -0.428 0.000 2.374 47 K HA 0.205 4.525 4.320 -0.001 0.000 0.196 47 K C -0.317 176.152 176.600 -0.219 0.000 1.023 47 K CA -0.359 55.752 56.287 -0.293 0.000 1.103 47 K CB -0.216 32.224 32.500 -0.101 0.000 0.848 47 K HN 0.443 nan 8.250 nan 0.000 0.528 48 Y N -0.610 119.689 120.300 -0.003 0.000 3.721 48 Y HA -0.359 4.190 4.550 -0.001 0.000 0.218 48 Y C 0.479 176.264 175.900 -0.192 0.000 1.188 48 Y CA 0.435 58.490 58.100 -0.076 0.000 1.607 48 Y CB -3.156 35.266 38.460 -0.063 0.000 1.496 48 Y HN 0.298 nan 8.280 nan 0.000 0.626 49 N N -0.082 118.579 118.700 -0.066 0.000 2.309 49 N HA -0.130 4.610 4.740 -0.001 0.000 0.182 49 N C 1.800 177.187 175.510 -0.206 0.000 1.018 49 N CA 0.967 53.935 53.050 -0.136 0.000 0.876 49 N CB -0.091 38.321 38.487 -0.127 0.000 0.972 49 N HN 0.528 nan 8.380 nan 0.000 0.434 50 R N 0.193 120.586 120.500 -0.179 0.000 2.062 50 R HA 0.005 4.345 4.340 -0.001 0.000 0.229 50 R C 2.474 178.677 176.300 -0.162 0.000 1.128 50 R CA 1.216 57.208 56.100 -0.181 0.000 0.960 50 R CB -0.384 29.867 30.300 -0.082 0.000 0.855 50 R HN 0.184 nan 8.270 nan 0.000 0.432 51 G N 1.130 109.818 108.800 -0.187 0.000 2.404 51 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.215 51 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.215 51 G C 1.447 175.946 174.900 -0.667 0.000 1.174 51 G CA 0.321 45.199 45.100 -0.369 0.000 0.780 51 G HN 0.088 nan 8.290 nan 0.000 0.537 52 L N 0.625 121.417 121.223 -0.718 0.000 2.131 52 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 52 L C 3.121 179.792 176.870 -0.331 0.000 1.092 52 L CA 1.313 55.793 54.840 -0.601 0.000 0.759 52 L CB -0.661 41.147 42.059 -0.418 0.000 0.903 52 L HN 0.159 nan 8.230 nan 0.000 0.435 53 T N -0.474 113.928 114.554 -0.254 0.000 2.746 53 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 53 T C 2.032 176.656 174.700 -0.126 0.000 1.039 53 T CA 1.370 63.370 62.100 -0.166 0.000 1.142 53 T CB -0.187 68.584 68.868 -0.163 0.000 0.866 53 T HN 0.082 nan 8.240 nan 0.000 0.444 54 V N 1.613 121.443 119.914 -0.139 0.000 2.287 54 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 54 V C 2.379 178.420 176.094 -0.087 0.000 1.053 54 V CA 1.628 63.876 62.300 -0.088 0.000 1.027 54 V CB -0.700 31.079 31.823 -0.072 0.000 0.646 54 V HN 0.507 nan 8.190 nan 0.000 0.447 55 I N 0.360 120.848 120.570 -0.136 0.000 2.226 55 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 55 I C 2.336 178.411 176.117 -0.071 0.000 1.100 55 I CA 2.195 63.434 61.300 -0.102 0.000 1.374 55 I CB -0.489 37.422 38.000 -0.148 0.000 1.057 55 I HN 0.367 nan 8.210 nan 0.000 0.413 56 D N 0.477 120.825 120.400 -0.086 0.000 2.144 56 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 56 D C 2.136 178.425 176.300 -0.017 0.000 0.978 56 D CA 0.844 54.812 54.000 -0.053 0.000 0.833 56 D CB 0.230 40.990 40.800 -0.066 0.000 0.961 56 D HN 0.046 nan 8.370 nan 0.000 0.470 57 V N 0.387 120.298 119.914 -0.004 0.000 2.453 57 V HA -0.101 4.018 4.120 -0.001 0.000 0.247 57 V C 2.417 178.538 176.094 0.045 0.000 1.048 57 V CA 1.504 63.842 62.300 0.064 0.000 1.049 57 V CB -0.579 31.313 31.823 0.115 0.000 0.672 57 V HN 0.292 nan 8.190 nan 0.000 0.457 58 A N 0.098 122.918 122.820 0.001 0.000 1.855 58 A HA -0.253 4.066 4.320 -0.001 0.000 0.215 58 A C 2.285 179.868 177.584 -0.001 0.000 1.191 58 A CA 1.863 53.892 52.037 -0.014 0.000 0.613 58 A CB -0.560 18.422 19.000 -0.030 0.000 0.829 58 A HN 0.610 nan 8.150 nan 0.000 0.442 59 E N 0.319 120.518 120.200 -0.001 0.000 2.085 59 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 59 E C 2.032 178.639 176.600 0.011 0.000 0.994 59 E CA 1.782 58.185 56.400 0.005 0.000 0.801 59 E CB -0.211 29.489 29.700 0.000 0.000 0.743 59 E HN 0.630 nan 8.360 nan 0.000 0.453 60 S N -0.277 115.434 115.700 0.019 0.000 2.507 60 S HA -0.031 4.439 4.470 -0.001 0.000 0.235 60 S C 1.606 176.230 174.600 0.040 0.000 0.988 60 S CA 0.395 58.613 58.200 0.030 0.000 0.944 60 S CB 0.011 63.234 63.200 0.038 0.000 0.762 60 S HN 0.339 nan 8.310 nan 0.000 0.526 61 L N 0.936 122.179 121.223 0.033 0.000 2.667 61 L HA 0.406 4.745 4.340 -0.001 0.000 0.232 61 L C 0.011 176.885 176.870 0.005 0.000 1.138 61 L CA 0.104 54.956 54.840 0.019 0.000 0.921 61 L CB -0.433 41.625 42.059 -0.001 0.000 1.180 61 L HN 0.343 nan 8.230 nan 0.000 0.487 62 L N 0.190 121.419 121.223 0.009 0.000 2.415 62 L HA 0.109 4.449 4.340 -0.001 0.000 0.269 62 L C 0.715 177.590 176.870 0.008 0.000 1.244 62 L CA 0.822 55.666 54.840 0.008 0.000 1.113 62 L CB -0.221 41.844 42.059 0.011 0.000 1.352 62 L HN 0.099 nan 8.230 nan 0.000 0.433 63 S N 0.423 116.127 115.700 0.005 0.000 1.936 63 S HA 0.144 4.614 4.470 -0.001 0.000 0.184 63 S C 0.147 174.748 174.600 0.002 0.000 0.757 63 S CA -0.542 57.661 58.200 0.005 0.000 1.740 63 S CB 0.166 63.370 63.200 0.008 0.000 1.156 63 S HN 0.134 nan 8.310 nan 0.000 0.474 75 G N 1.246 110.053 108.800 0.012 0.000 2.232 75 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.226 75 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.226 75 G C 1.442 176.353 174.900 0.018 0.000 0.996 75 G CA 1.215 46.324 45.100 0.016 0.000 0.626 75 G HN 1.136 nan 8.290 nan 0.000 0.509 76 A N 0.708 123.537 122.820 0.015 0.000 1.882 76 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 76 A C 2.318 179.915 177.584 0.022 0.000 1.253 76 A CA 2.655 54.701 52.037 0.015 0.000 0.664 76 A CB -0.640 18.366 19.000 0.010 0.000 0.838 76 A HN 0.448 nan 8.150 nan 0.000 0.460 77 R N -0.903 119.611 120.500 0.023 0.000 2.094 77 R HA -0.169 4.170 4.340 -0.001 0.000 0.239 77 R C 2.512 178.834 176.300 0.037 0.000 1.137 77 R CA 1.883 58.001 56.100 0.030 0.000 0.943 77 R CB -0.632 29.682 30.300 0.024 0.000 0.850 77 R HN 0.707 nan 8.270 nan 0.000 0.433 78 R N 1.024 121.543 120.500 0.031 0.000 2.091 78 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 78 R C 2.253 178.582 176.300 0.048 0.000 1.136 78 R CA 2.049 58.170 56.100 0.035 0.000 0.959 78 R CB -0.177 30.140 30.300 0.028 0.000 0.856 78 R HN 0.098 nan 8.270 nan 0.000 0.437 79 K N 0.292 120.720 120.400 0.046 0.000 2.057 79 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 79 K C 2.314 178.964 176.600 0.083 0.000 1.049 79 K CA 1.620 57.942 56.287 0.058 0.000 0.931 79 K CB -0.122 32.400 32.500 0.036 0.000 0.714 79 K HN 0.110 nan 8.250 nan 0.000 0.440 80 R N 0.259 120.802 120.500 0.071 0.000 2.062 80 R HA -0.089 4.251 4.340 -0.001 0.000 0.231 80 R C 2.079 178.462 176.300 0.139 0.000 1.136 80 R CA 1.527 57.686 56.100 0.098 0.000 0.948 80 R CB -0.329 30.017 30.300 0.076 0.000 0.845 80 R HN 0.045 nan 8.270 nan 0.000 0.430 81 V N 1.637 121.610 119.914 0.099 0.000 2.332 81 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 81 V C 2.389 178.529 176.094 0.077 0.000 1.055 81 V CA 1.821 64.168 62.300 0.080 0.000 1.038 81 V CB -0.434 31.414 31.823 0.043 0.000 0.651 81 V HN 0.375 nan 8.190 nan 0.000 0.450 82 L N -0.816 120.456 121.223 0.081 0.000 2.141 82 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 82 L C 2.504 179.430 176.870 0.094 0.000 1.094 82 L CA 1.844 56.726 54.840 0.070 0.000 0.763 82 L CB -0.699 41.398 42.059 0.063 0.000 0.908 82 L HN 0.472 nan 8.230 nan 0.000 0.437 83 H N -0.006 119.092 119.070 0.046 0.000 2.395 83 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 83 H C 1.826 177.185 175.328 0.050 0.000 1.070 83 H CA 1.547 57.611 56.048 0.027 0.000 1.356 83 H CB 0.266 30.028 29.762 0.000 0.000 1.401 83 H HN 0.157 nan 8.280 nan 0.000 0.524 84 D N 0.194 120.750 120.400 0.259 0.000 2.144 84 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 84 D C 2.185 178.602 176.300 0.194 0.000 0.984 84 D CA 1.237 55.456 54.000 0.365 0.000 0.834 84 D CB -0.528 40.447 40.800 0.292 0.000 0.955 84 D HN 0.550 nan 8.370 nan 0.000 0.465 85 A N 0.154 123.017 122.820 0.071 0.000 1.902 85 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 85 A C 2.492 180.100 177.584 0.040 0.000 1.181 85 A CA 1.357 53.407 52.037 0.021 0.000 0.623 85 A CB -0.910 18.085 19.000 -0.008 0.000 0.818 85 A HN 0.365 nan 8.150 nan 0.000 0.443 86 C N -1.329 117.989 119.300 0.029 0.000 2.440 86 C HA -0.023 4.437 4.460 -0.001 0.000 0.278 86 C C 2.722 177.785 174.990 0.121 0.000 1.295 86 C CA 0.863 59.954 59.018 0.121 0.000 1.738 86 C CB -1.227 26.552 27.740 0.065 0.000 1.987 86 C HN 0.457 nan 8.230 nan 0.000 0.492 87 V N 0.037 119.929 119.914 -0.037 0.000 2.295 87 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 87 V C 2.511 178.696 176.094 0.153 0.000 1.049 87 V CA 2.290 64.563 62.300 -0.045 0.000 1.024 87 V CB -0.865 30.792 31.823 -0.276 0.000 0.648 87 V HN 0.664 nan 8.190 nan 0.000 0.447 88 C N 0.747 120.181 119.300 0.224 0.000 2.425 88 C HA -0.066 4.393 4.460 -0.001 0.000 0.277 88 C C 2.920 178.004 174.990 0.158 0.000 1.280 88 C CA 0.743 59.869 59.018 0.180 0.000 1.744 88 C CB -1.716 26.086 27.740 0.103 0.000 1.989 88 C HN 0.708 nan 8.230 nan 0.000 0.491 89 G N -0.886 107.996 108.800 0.137 0.000 2.440 89 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.218 89 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.218 89 G C 1.397 176.417 174.900 0.201 0.000 1.154 89 G CA 0.621 45.783 45.100 0.104 0.000 0.767 89 G HN 0.682 nan 8.290 nan 0.000 0.552 90 W N 0.305 121.809 121.300 0.340 0.000 2.436 90 W HA 0.163 4.823 4.660 -0.001 0.000 0.284 90 W C 2.912 179.586 176.519 0.258 0.000 1.225 90 W CA 0.276 57.787 57.345 0.277 0.000 1.271 90 W CB -0.102 29.351 29.460 -0.012 0.000 1.114 90 W HN 0.108 nan 8.180 nan 0.000 0.559 91 M N -0.253 119.534 119.600 0.310 0.000 2.108 91 M HA -0.255 4.225 4.480 -0.001 0.000 0.261 91 M C 1.854 178.460 176.300 0.509 0.000 1.066 91 M CA 1.801 57.223 55.300 0.204 0.000 1.107 91 M CB -0.690 31.821 32.600 -0.149 0.000 1.356 91 M HN 0.007 nan 8.290 nan 0.000 0.406 92 I N -0.602 120.265 120.570 0.495 0.000 2.252 92 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 92 I C 2.352 178.764 176.117 0.492 0.000 1.102 92 I CA 0.932 62.543 61.300 0.518 0.000 1.385 92 I CB -0.578 37.639 38.000 0.361 0.000 1.064 92 I HN 0.253 nan 8.210 nan 0.000 0.414 93 E N 0.741 121.246 120.200 0.509 0.000 2.106 93 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 93 E C 2.173 179.133 176.600 0.599 0.000 0.984 93 E CA 1.419 58.141 56.400 0.537 0.000 0.806 93 E CB -0.253 29.798 29.700 0.585 0.000 0.750 93 E HN 0.500 nan 8.360 nan 0.000 0.458 94 F N 0.287 120.512 119.950 0.459 0.000 2.206 94 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 94 F C 2.295 178.290 175.800 0.324 0.000 1.090 94 F CA 0.122 58.359 58.000 0.395 0.000 1.323 94 F CB -0.043 39.194 39.000 0.396 0.000 1.028 94 F HN 0.045 nan 8.300 nan 0.000 0.492 95 L N 0.645 122.188 121.223 0.532 0.000 2.017 95 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 95 L C 2.455 179.510 176.870 0.309 0.000 1.073 95 L CA 1.916 56.970 54.840 0.356 0.000 0.745 95 L CB -1.134 41.115 42.059 0.316 0.000 0.894 95 L HN 0.244 nan 8.230 nan 0.000 0.432 96 Q N -0.628 119.359 119.800 0.311 0.000 2.061 96 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 96 Q C 2.115 178.256 176.000 0.235 0.000 0.984 96 Q CA 2.161 58.116 55.803 0.254 0.000 0.846 96 Q CB -0.326 28.642 28.738 0.383 0.000 0.902 96 Q HN 0.613 nan 8.270 nan 0.000 0.421 97 A N 1.413 124.365 122.820 0.220 0.000 1.917 97 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 97 A C 2.126 179.760 177.584 0.082 0.000 1.182 97 A CA 1.837 53.944 52.037 0.117 0.000 0.633 97 A CB -1.339 17.675 19.000 0.023 0.000 0.819 97 A HN 0.783 nan 8.150 nan 0.000 0.448 98 H N -2.073 116.998 119.070 0.003 0.000 2.293 98 H HA -0.202 4.354 4.556 -0.001 0.000 0.300 98 H C 1.959 177.212 175.328 -0.126 0.000 1.082 98 H CA 2.294 58.282 56.048 -0.101 0.000 1.308 98 H CB -0.469 29.194 29.762 -0.165 0.000 1.375 98 H HN 0.497 nan 8.280 nan 0.000 0.495 99 Y N 0.416 120.655 120.300 -0.101 0.000 2.181 99 Y HA -0.163 4.387 4.550 -0.001 0.000 0.288 99 Y C 2.828 178.658 175.900 -0.117 0.000 1.146 99 Y CA 0.968 58.955 58.100 -0.188 0.000 1.164 99 Y CB -0.441 37.951 38.460 -0.114 0.000 0.982 99 Y HN 0.164 nan 8.280 nan 0.000 0.515 100 L N -1.260 120.033 121.223 0.118 0.000 2.046 100 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 100 L C 2.414 179.331 176.870 0.079 0.000 1.077 100 L CA 1.209 56.118 54.840 0.116 0.000 0.747 100 L CB -1.152 40.988 42.059 0.135 0.000 0.896 100 L HN 0.023 nan 8.230 nan 0.000 0.432 101 V N -0.532 119.398 119.914 0.027 0.000 2.295 101 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 101 V C 2.520 178.618 176.094 0.007 0.000 1.049 101 V CA 1.635 63.973 62.300 0.062 0.000 1.024 101 V CB -0.471 31.362 31.823 0.016 0.000 0.648 101 V HN 0.458 nan 8.190 nan 0.000 0.447 102 E N -0.074 120.062 120.200 -0.107 0.000 2.072 102 E HA -0.225 4.125 4.350 -0.001 0.000 0.190 102 E C 1.962 178.522 176.600 -0.067 0.000 0.982 102 E CA 1.506 57.834 56.400 -0.121 0.000 0.803 102 E CB -0.465 29.111 29.700 -0.208 0.000 0.755 102 E HN 0.745 nan 8.360 nan 0.000 0.453 103 D N 1.213 121.612 120.400 -0.002 0.000 2.104 103 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 103 D C 1.474 177.784 176.300 0.017 0.000 0.994 103 D CA 1.483 55.507 54.000 0.040 0.000 0.830 103 D CB 0.070 40.927 40.800 0.095 0.000 0.959 103 D HN -0.063 nan 8.370 nan 0.000 0.452 104 D N -0.345 120.077 120.400 0.036 0.000 2.149 104 D HA -0.133 4.506 4.640 -0.001 0.000 0.198 104 D C 2.210 178.408 176.300 -0.170 0.000 0.990 104 D CA 0.696 54.739 54.000 0.072 0.000 0.839 104 D CB -0.204 40.743 40.800 0.246 0.000 0.948 104 D HN 0.416 nan 8.370 nan 0.000 0.460 105 I N 0.136 120.448 120.570 -0.431 0.000 2.202 105 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 105 I C 2.414 178.336 176.117 -0.324 0.000 1.091 105 I CA 0.833 61.675 61.300 -0.764 0.000 1.368 105 I CB -0.183 37.500 38.000 -0.528 0.000 1.058 105 I HN -0.056 nan 8.210 nan 0.000 0.410 106 M N 0.043 119.551 119.600 -0.153 0.000 2.213 106 M HA -0.187 4.293 4.480 -0.001 0.000 0.263 106 M C 0.996 177.294 176.300 -0.004 0.000 1.062 106 M CA 1.530 56.801 55.300 -0.049 0.000 1.105 106 M CB -0.238 32.361 32.600 -0.001 0.000 1.385 106 M HN 0.132 nan 8.290 nan 0.000 0.417 107 D N -0.690 119.712 120.400 0.003 0.000 2.349 107 D HA 0.026 4.666 4.640 -0.001 0.000 0.214 107 D C 0.110 176.443 176.300 0.055 0.000 1.063 107 D CA 0.251 54.278 54.000 0.045 0.000 0.847 107 D CB -0.271 40.568 40.800 0.066 0.000 0.933 107 D HN 0.251 nan 8.370 nan 0.000 0.513 108 N N 0.279 119.003 118.700 0.040 0.000 2.735 108 N HA -0.195 4.544 4.740 -0.001 0.000 0.248 108 N C -0.926 174.697 175.510 0.188 0.000 1.083 108 N CA 0.360 53.483 53.050 0.120 0.000 0.703 108 N CB -1.164 37.375 38.487 0.087 0.000 1.005 108 N HN -0.103 nan 8.380 nan 0.000 0.550 109 S N -1.241 114.591 115.700 0.219 0.000 2.600 109 S HA 0.318 4.787 4.470 -0.001 0.000 0.265 109 S C 1.490 176.212 174.600 0.202 0.000 1.325 109 S CA -0.229 58.084 58.200 0.188 0.000 1.002 109 S CB 1.711 65.015 63.200 0.173 0.000 0.921 109 S HN 0.181 nan 8.310 nan 0.000 0.554 110 V N 0.431 120.402 119.914 0.094 0.000 3.048 110 V HA 0.154 4.274 4.120 -0.001 0.000 0.241 110 V C 0.893 176.990 176.094 0.004 0.000 1.129 110 V CA 1.023 63.334 62.300 0.017 0.000 1.128 110 V CB 0.151 31.972 31.823 -0.004 0.000 0.849 110 V HN 0.994 nan 8.190 nan 0.000 0.475 111 T N -0.815 113.763 114.554 0.040 0.000 2.865 111 T HA 0.745 5.094 4.350 -0.001 0.000 0.294 111 T C -0.837 173.910 174.700 0.078 0.000 1.119 111 T CA -0.774 61.353 62.100 0.045 0.000 1.007 111 T CB 3.119 71.998 68.868 0.017 0.000 1.225 111 T HN 0.257 nan 8.240 nan 0.000 0.515 112 R N -0.049 120.503 120.500 0.087 0.000 2.561 112 R HA 0.506 4.846 4.340 -0.001 0.000 0.266 112 R C -0.763 175.585 176.300 0.079 0.000 1.091 112 R CA -0.684 55.471 56.100 0.092 0.000 0.927 112 R CB 1.095 31.471 30.300 0.127 0.000 1.240 112 R HN 0.866 nan 8.270 nan 0.000 0.449 113 R N 2.523 123.057 120.500 0.056 0.000 3.405 113 R HA -0.240 4.099 4.340 -0.001 0.000 0.258 113 R C 0.750 177.073 176.300 0.039 0.000 1.030 113 R CA 1.060 57.184 56.100 0.040 0.000 0.691 113 R CB -1.763 28.562 30.300 0.042 0.000 1.093 113 R HN 1.174 nan 8.270 nan 0.000 0.448 114 G N -1.101 107.718 108.800 0.031 0.000 2.212 114 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.266 114 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.266 114 G C 0.164 175.078 174.900 0.023 0.000 0.978 114 G CA 1.191 46.304 45.100 0.022 0.000 0.632 114 G HN 0.414 nan 8.290 nan 0.000 0.537 115 K N 0.258 120.685 120.400 0.044 0.000 2.346 115 K HA 0.663 4.983 4.320 -0.001 0.000 0.238 115 K C -2.686 173.934 176.600 0.033 0.000 1.039 115 K CA -2.258 54.051 56.287 0.037 0.000 0.861 115 K CB 1.649 34.207 32.500 0.097 0.000 1.278 115 K HN -0.054 nan 8.250 nan 0.000 0.460 116 P HA 0.088 nan 4.420 nan 0.000 0.272 116 P C -0.545 176.830 177.300 0.124 0.000 1.223 116 P CA -0.430 62.625 63.100 -0.075 0.000 0.784 116 P CB 0.440 31.955 31.700 -0.309 0.000 0.923 117 C N 2.230 121.588 119.300 0.096 0.000 2.727 117 C HA -0.028 4.432 4.460 -0.001 0.000 0.401 117 C C 2.110 177.290 174.990 0.317 0.000 1.294 117 C CA -0.223 58.930 59.018 0.226 0.000 2.134 117 C CB -0.844 27.049 27.740 0.255 0.000 2.724 117 C HN 0.763 nan 8.230 nan 0.000 0.677 118 W N 1.394 122.801 121.300 0.177 0.000 2.318 118 W HA -0.217 4.443 4.660 -0.000 0.000 0.313 118 W C 2.028 178.621 176.519 0.124 0.000 1.221 118 W CA 2.268 59.639 57.345 0.044 0.000 1.266 118 W CB -0.436 29.022 29.460 -0.004 0.000 1.150 118 W HN 0.986 nan 8.180 nan 0.000 0.496 119 Y N 0.241 120.537 120.300 -0.007 0.000 2.632 119 Y HA 0.164 4.714 4.550 -0.001 0.000 0.301 119 Y C 1.785 177.643 175.900 -0.070 0.000 1.172 119 Y CA 0.804 58.852 58.100 -0.087 0.000 1.328 119 Y CB -1.161 37.313 38.460 0.025 0.000 1.016 119 Y HN -0.151 nan 8.280 nan 0.000 0.529 120 R N -0.453 119.665 120.500 -0.637 0.000 2.432 120 R HA 0.110 4.449 4.340 -0.001 0.000 0.260 120 R C -0.528 175.602 176.300 -0.284 0.000 0.935 120 R CA -0.265 55.501 56.100 -0.557 0.000 1.080 120 R CB -0.091 29.843 30.300 -0.610 0.000 1.155 120 R HN 0.322 nan 8.270 nan 0.000 0.531 121 H N 0.738 119.571 119.070 -0.396 0.000 2.732 121 H HA 0.063 4.619 4.556 -0.001 0.000 0.351 121 H C -1.474 173.691 175.328 -0.271 0.000 1.090 121 H CA -1.465 54.377 56.048 -0.343 0.000 1.431 121 H CB 0.952 30.393 29.762 -0.536 0.000 1.447 121 H HN -0.158 nan 8.280 nan 0.000 0.582 122 P HA -0.207 nan 4.420 nan 0.000 0.215 122 P C 0.935 178.200 177.300 -0.058 0.000 1.163 122 P CA 1.566 64.612 63.100 -0.089 0.000 0.894 122 P CB 0.319 31.973 31.700 -0.076 0.000 0.791 123 D N -0.786 119.591 120.400 -0.037 0.000 2.336 123 D HA 0.043 4.683 4.640 -0.001 0.000 0.228 123 D C -0.550 175.751 176.300 0.002 0.000 1.120 123 D CA 0.162 54.165 54.000 0.004 0.000 0.839 123 D CB 0.221 41.058 40.800 0.061 0.000 0.932 123 D HN -0.053 nan 8.370 nan 0.000 0.509 124 V N 1.895 121.744 119.914 -0.109 0.000 2.334 124 V HA 0.174 4.294 4.120 -0.001 0.000 0.281 124 V C 0.728 176.765 176.094 -0.096 0.000 1.016 124 V CA -0.753 61.448 62.300 -0.165 0.000 0.832 124 V CB 1.248 32.685 31.823 -0.644 0.000 0.999 124 V HN 0.125 nan 8.190 nan 0.000 0.439 125 T N 1.683 116.229 114.554 -0.013 0.000 2.868 125 T HA 0.263 4.613 4.350 -0.001 0.000 0.292 125 T C 1.205 175.934 174.700 0.049 0.000 1.028 125 T CA -0.029 62.078 62.100 0.011 0.000 1.059 125 T CB 1.828 70.706 68.868 0.017 0.000 0.991 125 T HN 0.284 nan 8.240 nan 0.000 0.531 126 V N 2.060 122.022 119.914 0.080 0.000 2.427 126 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 126 V C 2.851 178.999 176.094 0.090 0.000 1.051 126 V CA 2.204 64.585 62.300 0.134 0.000 1.048 126 V CB -0.864 31.049 31.823 0.150 0.000 0.666 126 V HN 1.006 nan 8.190 nan 0.000 0.456 127 Q N -0.579 119.258 119.800 0.061 0.000 2.124 127 Q HA -0.241 4.099 4.340 -0.001 0.000 0.202 127 Q C 2.336 178.370 176.000 0.058 0.000 0.977 127 Q CA 2.402 58.233 55.803 0.046 0.000 0.850 127 Q CB -1.618 27.137 28.738 0.028 0.000 0.901 127 Q HN 0.657 nan 8.270 nan 0.000 0.429 128 C N 1.004 120.347 119.300 0.072 0.000 2.475 128 C HA 0.258 4.718 4.460 -0.001 0.000 0.279 128 C C 2.999 178.100 174.990 0.184 0.000 1.322 128 C CA 0.876 59.954 59.018 0.099 0.000 1.734 128 C CB -1.129 26.664 27.740 0.088 0.000 2.005 128 C HN 0.658 nan 8.230 nan 0.000 0.495 129 A N 0.764 123.708 122.820 0.207 0.000 1.908 129 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 129 A C 2.047 179.763 177.584 0.221 0.000 1.181 129 A CA 2.066 54.296 52.037 0.321 0.000 0.627 129 A CB -0.737 18.434 19.000 0.285 0.000 0.818 129 A HN 0.663 nan 8.150 nan 0.000 0.445 130 I N -0.413 120.228 120.570 0.118 0.000 2.208 130 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 130 I C 2.411 178.553 176.117 0.042 0.000 1.097 130 I CA 1.849 63.179 61.300 0.051 0.000 1.363 130 I CB -0.414 37.601 38.000 0.024 0.000 1.051 130 I HN 0.443 nan 8.210 nan 0.000 0.413 131 N N 0.741 119.473 118.700 0.054 0.000 2.270 131 N HA -0.171 4.569 4.740 -0.001 0.000 0.181 131 N C 1.432 176.946 175.510 0.007 0.000 1.016 131 N CA 1.171 54.236 53.050 0.025 0.000 0.870 131 N CB 0.008 38.508 38.487 0.021 0.000 0.979 131 N HN 0.168 nan 8.380 nan 0.000 0.431 132 D N -0.554 119.889 120.400 0.071 0.000 2.144 132 D HA -0.074 4.565 4.640 -0.001 0.000 0.199 132 D C 1.842 178.089 176.300 -0.089 0.000 0.984 132 D CA 1.252 55.264 54.000 0.019 0.000 0.834 132 D CB -0.794 40.130 40.800 0.206 0.000 0.955 132 D HN 0.441 nan 8.370 nan 0.000 0.465 133 G N 1.073 109.863 108.800 -0.017 0.000 2.446 133 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 133 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 133 G C 1.787 176.737 174.900 0.084 0.000 1.168 133 G CA 0.406 45.484 45.100 -0.036 0.000 0.771 133 G HN 0.263 nan 8.290 nan 0.000 0.551 134 L N -0.128 121.118 121.223 0.037 0.000 2.083 134 L HA -0.039 4.301 4.340 -0.001 0.000 0.209 134 L C 2.939 179.729 176.870 -0.134 0.000 1.083 134 L CA 0.545 55.394 54.840 0.015 0.000 0.752 134 L CB -0.494 41.556 42.059 -0.016 0.000 0.899 134 L HN 0.195 nan 8.230 nan 0.000 0.433 135 L N -0.417 120.643 121.223 -0.272 0.000 2.042 135 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 135 L C 2.588 178.985 176.870 -0.788 0.000 1.076 135 L CA 1.236 55.703 54.840 -0.621 0.000 0.749 135 L CB -0.469 41.120 42.059 -0.782 0.000 0.893 135 L HN 0.257 nan 8.230 nan 0.000 0.432 136 L N -0.131 120.817 121.223 -0.458 0.000 2.043 136 L HA -0.285 4.055 4.340 -0.001 0.000 0.212 136 L C 2.666 179.613 176.870 0.127 0.000 1.075 136 L CA 1.586 56.380 54.840 -0.077 0.000 0.752 136 L CB -0.449 41.627 42.059 0.029 0.000 0.891 136 L HN 0.253 nan 8.230 nan 0.000 0.432 137 K N -0.660 119.716 120.400 -0.039 0.000 2.103 137 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 137 K C 2.260 178.916 176.600 0.092 0.000 1.052 137 K CA 1.117 57.352 56.287 -0.087 0.000 0.945 137 K CB 0.061 32.225 32.500 -0.561 0.000 0.722 137 K HN 0.000 nan 8.250 nan 0.000 0.443 138 S N 0.002 115.709 115.700 0.012 0.000 2.399 138 S HA -0.108 4.362 4.470 -0.001 0.000 0.231 138 S C 1.177 175.912 174.600 0.226 0.000 1.022 138 S CA 0.893 59.151 58.200 0.097 0.000 0.983 138 S CB -0.248 62.918 63.200 -0.057 0.000 0.803 138 S HN 0.435 nan 8.310 nan 0.000 0.480 139 W N 2.089 123.456 121.300 0.110 0.000 2.374 139 W HA -0.060 4.599 4.660 -0.000 0.000 0.288 139 W C 2.756 179.267 176.519 -0.014 0.000 1.218 139 W CA 1.444 58.823 57.345 0.058 0.000 1.245 139 W CB -1.755 27.790 29.460 0.142 0.000 1.126 139 W HN 0.479 nan 8.180 nan 0.000 0.545 140 T N -3.050 111.648 114.554 0.239 0.000 2.788 140 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 140 T C 1.512 176.131 174.700 -0.136 0.000 1.044 140 T CA 1.866 63.977 62.100 0.018 0.000 1.139 140 T CB -0.727 68.223 68.868 0.136 0.000 0.867 140 T HN 0.189 nan 8.240 nan 0.000 0.454 141 H N 0.348 119.504 119.070 0.142 0.000 2.395 141 H HA 0.218 4.774 4.556 -0.001 0.000 0.299 141 H C 2.410 177.800 175.328 0.103 0.000 1.070 141 H CA 1.446 57.562 56.048 0.113 0.000 1.356 141 H CB -0.153 29.689 29.762 0.133 0.000 1.401 141 H HN 0.169 nan 8.280 nan 0.000 0.524 142 M N 0.340 120.080 119.600 0.234 0.000 2.117 142 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 142 M C 2.393 178.785 176.300 0.153 0.000 1.065 142 M CA 1.453 56.889 55.300 0.226 0.000 1.114 142 M CB -0.850 31.910 32.600 0.267 0.000 1.361 142 M HN 0.507 nan 8.290 nan 0.000 0.408 143 M N -1.064 118.575 119.600 0.066 0.000 2.229 143 M HA 0.051 4.530 4.480 -0.001 0.000 0.264 143 M C 2.174 178.420 176.300 -0.089 0.000 1.063 143 M CA 1.786 57.065 55.300 -0.034 0.000 1.114 143 M CB -0.858 31.716 32.600 -0.043 0.000 1.387 143 M HN 0.063 nan 8.290 nan 0.000 0.420 144 A N 1.196 123.965 122.820 -0.086 0.000 1.858 144 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 144 A C 2.239 179.784 177.584 -0.064 0.000 1.190 144 A CA 2.200 54.180 52.037 -0.094 0.000 0.617 144 A CB -0.719 18.282 19.000 0.002 0.000 0.827 144 A HN 0.614 nan 8.150 nan 0.000 0.443 145 M N -0.815 118.788 119.600 0.005 0.000 2.117 145 M HA -0.134 4.346 4.480 -0.001 0.000 0.262 145 M C 2.011 178.237 176.300 -0.123 0.000 1.065 145 M CA 2.187 57.492 55.300 0.009 0.000 1.114 145 M CB -0.862 31.778 32.600 0.066 0.000 1.361 145 M HN 0.661 nan 8.290 nan 0.000 0.408 146 H N -0.959 117.885 119.070 -0.376 0.000 2.352 146 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 146 H C 1.258 176.128 175.328 -0.763 0.000 1.097 146 H CA 2.240 57.846 56.048 -0.736 0.000 1.311 146 H CB -0.076 28.804 29.762 -1.470 0.000 1.377 146 H HN 0.441 nan 8.280 nan 0.000 0.504 147 F N -0.938 118.688 119.950 -0.540 0.000 2.582 147 F HA 0.074 4.601 4.527 -0.001 0.000 0.290 147 F C 1.223 176.840 175.800 -0.305 0.000 1.115 147 F CA 0.093 57.753 58.000 -0.567 0.000 1.445 147 F CB 0.095 38.657 39.000 -0.730 0.000 1.126 147 F HN 0.054 nan 8.300 nan 0.000 0.574 148 F N -0.790 119.206 119.950 0.076 0.000 2.654 148 F HA 0.479 5.006 4.527 -0.001 0.000 0.303 148 F C 1.908 177.658 175.800 -0.083 0.000 1.099 148 F CA -0.612 57.390 58.000 0.004 0.000 1.270 148 F CB -1.425 37.633 39.000 0.097 0.000 1.024 148 F HN -0.080 nan 8.300 nan 0.000 0.548 149 A N 0.119 122.970 122.820 0.051 0.000 1.986 149 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 149 A C 1.817 179.384 177.584 -0.028 0.000 1.171 149 A CA 2.284 54.322 52.037 0.002 0.000 0.640 149 A CB -0.470 18.505 19.000 -0.043 0.000 0.811 149 A HN 0.263 nan 8.150 nan 0.000 0.451 150 D N -0.944 119.427 120.400 -0.048 0.000 2.349 150 D HA 0.043 4.683 4.640 -0.001 0.000 0.214 150 D C 0.216 176.431 176.300 -0.141 0.000 1.063 150 D CA 0.007 53.961 54.000 -0.077 0.000 0.847 150 D CB 0.035 40.795 40.800 -0.067 0.000 0.933 150 D HN 0.244 nan 8.370 nan 0.000 0.513 151 R N 1.357 121.717 120.500 -0.232 0.000 2.438 151 R HA 0.148 4.488 4.340 -0.001 0.000 0.287 151 R C -1.571 174.434 176.300 -0.493 0.000 1.077 151 R CA -1.310 54.467 56.100 -0.538 0.000 1.034 151 R CB 0.238 29.838 30.300 -1.167 0.000 0.993 151 R HN -0.074 nan 8.270 nan 0.000 0.459 152 P HA -0.100 nan 4.420 nan 0.000 0.219 152 P C 0.809 178.033 177.300 -0.126 0.000 1.150 152 P CA 1.037 64.022 63.100 -0.191 0.000 0.814 152 P CB -0.006 31.634 31.700 -0.101 0.000 0.787 153 F N -1.760 118.164 119.950 -0.043 0.000 2.802 153 F HA 0.158 4.685 4.527 -0.001 0.000 0.300 153 F C 1.599 177.373 175.800 -0.044 0.000 1.168 153 F CA -0.409 57.558 58.000 -0.055 0.000 1.433 153 F CB -1.713 37.228 39.000 -0.099 0.000 1.115 153 F HN -0.227 nan 8.300 nan 0.000 0.582 154 L N 1.334 122.556 121.223 -0.003 0.000 1.976 154 L HA -0.308 4.031 4.340 -0.001 0.000 0.223 154 L C 2.725 179.697 176.870 0.170 0.000 1.081 154 L CA 2.601 57.511 54.840 0.118 0.000 0.784 154 L CB -1.321 40.757 42.059 0.032 0.000 0.896 154 L HN 0.486 nan 8.230 nan 0.000 0.438 155 Q N -1.232 118.637 119.800 0.115 0.000 2.061 155 Q HA -0.300 4.040 4.340 -0.001 0.000 0.204 155 Q C 2.023 178.102 176.000 0.131 0.000 0.984 155 Q CA 2.339 58.210 55.803 0.114 0.000 0.846 155 Q CB -0.302 28.483 28.738 0.078 0.000 0.902 155 Q HN 0.713 nan 8.270 nan 0.000 0.421 156 D N -0.466 120.012 120.400 0.130 0.000 2.144 156 D HA -0.174 4.465 4.640 -0.001 0.000 0.199 156 D C 1.871 178.248 176.300 0.129 0.000 0.984 156 D CA 0.911 54.981 54.000 0.117 0.000 0.834 156 D CB -0.113 40.746 40.800 0.098 0.000 0.955 156 D HN 0.296 nan 8.370 nan 0.000 0.465 157 L N 0.079 121.396 121.223 0.156 0.000 1.994 157 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 157 L C 2.155 179.139 176.870 0.190 0.000 1.071 157 L CA 1.605 56.521 54.840 0.126 0.000 0.745 157 L CB -0.584 41.553 42.059 0.130 0.000 0.892 157 L HN 0.155 nan 8.230 nan 0.000 0.431 158 L N -1.303 120.050 121.223 0.217 0.000 2.141 158 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 158 L C 2.776 179.817 176.870 0.285 0.000 1.094 158 L CA 1.085 56.091 54.840 0.276 0.000 0.763 158 L CB -0.567 41.649 42.059 0.261 0.000 0.908 158 L HN 0.560 nan 8.230 nan 0.000 0.437 159 C N 0.534 119.957 119.300 0.205 0.000 2.425 159 C HA -0.132 4.328 4.460 -0.001 0.000 0.277 159 C C 2.997 178.094 174.990 0.179 0.000 1.280 159 C CA 0.793 59.912 59.018 0.168 0.000 1.744 159 C CB -0.692 27.122 27.740 0.123 0.000 1.989 159 C HN 0.434 nan 8.230 nan 0.000 0.491 160 R N -0.964 119.651 120.500 0.191 0.000 2.075 160 R HA -0.017 4.323 4.340 -0.001 0.000 0.226 160 R C 2.136 178.582 176.300 0.243 0.000 1.114 160 R CA 1.552 57.764 56.100 0.187 0.000 0.972 160 R CB -0.773 29.622 30.300 0.159 0.000 0.869 160 R HN 0.573 nan 8.270 nan 0.000 0.437 161 F N 2.846 122.877 119.950 0.136 0.000 2.095 161 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 161 F C 1.837 177.742 175.800 0.174 0.000 1.104 161 F CA 1.599 59.689 58.000 0.151 0.000 1.232 161 F CB -0.237 38.846 39.000 0.137 0.000 0.987 161 F HN -0.053 nan 8.300 nan 0.000 0.475 162 N N 0.403 119.268 118.700 0.275 0.000 2.166 162 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 162 N C 1.990 177.572 175.510 0.121 0.000 1.019 162 N CA 1.166 54.322 53.050 0.176 0.000 0.856 162 N CB -0.442 38.183 38.487 0.230 0.000 0.993 162 N HN 0.384 nan 8.380 nan 0.000 0.426 163 R N 0.359 120.940 120.500 0.135 0.000 2.096 163 R HA -0.001 4.339 4.340 -0.001 0.000 0.235 163 R C 2.061 178.427 176.300 0.110 0.000 1.127 163 R CA 0.767 56.957 56.100 0.149 0.000 0.968 163 R CB -0.311 30.063 30.300 0.123 0.000 0.861 163 R HN 0.051 nan 8.270 nan 0.000 0.440 164 V N 1.346 121.300 119.914 0.067 0.000 2.427 164 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 164 V C 1.948 178.058 176.094 0.027 0.000 1.051 164 V CA 1.988 64.319 62.300 0.053 0.000 1.048 164 V CB -0.478 31.409 31.823 0.107 0.000 0.666 164 V HN 0.314 nan 8.190 nan 0.000 0.456 165 D N -0.444 119.934 120.400 -0.036 0.000 2.092 165 D HA -0.286 4.354 4.640 -0.001 0.000 0.193 165 D C 2.055 178.462 176.300 0.180 0.000 0.994 165 D CA 1.776 55.796 54.000 0.034 0.000 0.828 165 D CB -0.309 40.462 40.800 -0.049 0.000 0.963 165 D HN 0.457 nan 8.370 nan 0.000 0.450 166 Y N 1.067 121.374 120.300 0.013 0.000 2.165 166 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 166 Y C 2.533 178.416 175.900 -0.028 0.000 1.155 166 Y CA 2.667 60.771 58.100 0.006 0.000 1.164 166 Y CB -1.179 37.275 38.460 -0.010 0.000 0.978 166 Y HN 0.197 nan 8.280 nan 0.000 0.513 167 T N -3.827 110.654 114.554 -0.122 0.000 2.915 167 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 167 T C 1.797 176.435 174.700 -0.103 0.000 1.071 167 T CA 1.775 63.744 62.100 -0.219 0.000 1.132 167 T CB -0.946 67.787 68.868 -0.223 0.000 0.878 167 T HN 0.343 nan 8.240 nan 0.000 0.479 168 T N 1.944 116.442 114.554 -0.093 0.000 2.777 168 T HA 0.202 4.551 4.350 -0.001 0.000 0.266 168 T C 2.477 176.992 174.700 -0.308 0.000 1.040 168 T CA 1.080 63.034 62.100 -0.243 0.000 1.141 168 T CB -0.731 67.765 68.868 -0.620 0.000 0.868 168 T HN 0.603 nan 8.240 nan 0.000 0.444 169 A N 1.012 123.757 122.820 -0.125 0.000 1.930 169 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 169 A C 2.551 180.057 177.584 -0.130 0.000 1.175 169 A CA 1.116 53.172 52.037 0.032 0.000 0.627 169 A CB -0.929 18.203 19.000 0.219 0.000 0.815 169 A HN 0.352 nan 8.150 nan 0.000 0.443 170 V N -0.151 119.587 119.914 -0.294 0.000 2.358 170 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 170 V C 2.790 178.536 176.094 -0.580 0.000 1.047 170 V CA 1.912 63.891 62.300 -0.535 0.000 1.035 170 V CB -1.330 30.045 31.823 -0.747 0.000 0.658 170 V HN 0.604 nan 8.190 nan 0.000 0.452 171 G N -1.211 107.444 108.800 -0.241 0.000 2.408 171 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 171 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 171 G C 1.489 176.395 174.900 0.010 0.000 1.150 171 G CA 0.368 45.480 45.100 0.021 0.000 0.776 171 G HN 0.430 nan 8.290 nan 0.000 0.542 172 Q N -0.311 119.457 119.800 -0.054 0.000 2.167 172 Q HA -0.029 4.311 4.340 -0.001 0.000 0.202 172 Q C 2.544 178.550 176.000 0.011 0.000 0.970 172 Q CA 0.750 56.554 55.803 0.002 0.000 0.855 172 Q CB -0.419 28.325 28.738 0.010 0.000 0.911 172 Q HN 0.516 nan 8.270 nan 0.000 0.438 173 L N -0.272 120.898 121.223 -0.087 0.000 2.017 173 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 173 L C 1.973 178.868 176.870 0.041 0.000 1.073 173 L CA 1.758 56.549 54.840 -0.081 0.000 0.745 173 L CB -0.854 41.063 42.059 -0.236 0.000 0.894 173 L HN 0.049 nan 8.230 nan 0.000 0.432 174 Y N 0.176 120.490 120.300 0.024 0.000 2.224 174 Y HA -0.234 4.315 4.550 -0.001 0.000 0.289 174 Y C 2.664 178.605 175.900 0.068 0.000 1.146 174 Y CA 1.251 59.376 58.100 0.040 0.000 1.182 174 Y CB -1.108 37.368 38.460 0.027 0.000 0.983 174 Y HN 0.447 nan 8.280 nan 0.000 0.524 175 D N 0.222 120.756 120.400 0.223 0.000 2.097 175 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 175 D C 1.972 178.378 176.300 0.175 0.000 0.984 175 D CA 1.858 55.959 54.000 0.168 0.000 0.826 175 D CB 0.081 40.962 40.800 0.136 0.000 0.973 175 D HN 0.266 nan 8.370 nan 0.000 0.460 176 V N -0.457 119.562 119.914 0.176 0.000 3.217 176 V HA 0.044 4.164 4.120 -0.001 0.000 0.264 176 V C 1.869 178.164 176.094 0.335 0.000 1.135 176 V CA 1.677 64.107 62.300 0.217 0.000 1.142 176 V CB -0.760 31.160 31.823 0.161 0.000 0.754 176 V HN 0.297 nan 8.190 nan 0.000 0.484 177 T N -2.249 112.492 114.554 0.312 0.000 3.174 177 T HA 0.182 4.532 4.350 -0.001 0.000 0.269 177 T C 1.555 176.492 174.700 0.396 0.000 1.017 177 T CA 0.532 62.884 62.100 0.420 0.000 0.899 177 T CB 0.078 69.097 68.868 0.251 0.000 1.077 177 T HN 0.671 nan 8.240 nan 0.000 0.552 178 S N 2.127 118.001 115.700 0.290 0.000 2.436 178 S HA -0.017 4.453 4.470 -0.001 0.000 0.228 178 S C 1.903 176.665 174.600 0.270 0.000 1.014 178 S CA 0.203 58.522 58.200 0.197 0.000 0.950 178 S CB -0.486 62.752 63.200 0.063 0.000 0.784 178 S HN 0.584 nan 8.310 nan 0.000 0.504 179 M N -0.354 119.387 119.600 0.234 0.000 2.453 179 M HA 0.480 4.959 4.480 -0.001 0.000 0.239 179 M C -1.150 175.043 176.300 -0.179 0.000 1.151 179 M CA -0.304 55.127 55.300 0.218 0.000 0.989 179 M CB -1.517 31.145 32.600 0.104 0.000 1.548 179 M HN 0.105 nan 8.290 nan 0.000 0.479 180 F N 1.223 121.300 119.950 0.211 0.000 2.482 180 F HA 0.398 4.925 4.527 -0.001 0.000 0.331 180 F C 0.426 176.295 175.800 0.114 0.000 1.115 180 F CA -1.252 56.823 58.000 0.125 0.000 0.955 180 F CB 0.918 39.978 39.000 0.100 0.000 1.136 180 F HN 0.044 nan 8.300 nan 0.000 0.452 181 D N 1.825 122.370 120.400 0.242 0.000 2.402 181 D HA -0.064 4.575 4.640 -0.001 0.000 0.268 181 D C 1.337 177.734 176.300 0.161 0.000 1.294 181 D CA 0.440 54.537 54.000 0.161 0.000 0.945 181 D CB 0.986 41.847 40.800 0.101 0.000 1.112 181 D HN 0.666 nan 8.370 nan 0.000 0.517 182 S N 3.227 119.018 115.700 0.152 0.000 2.419 182 S HA -0.240 4.229 4.470 -0.001 0.000 0.235 182 S C 1.417 176.070 174.600 0.088 0.000 1.019 182 S CA 1.163 59.439 58.200 0.125 0.000 0.982 182 S CB -0.387 62.883 63.200 0.117 0.000 0.789 182 S HN 0.625 nan 8.310 nan 0.000 0.490 183 N N 1.462 120.208 118.700 0.078 0.000 2.289 183 N HA -0.011 4.728 4.740 -0.001 0.000 0.184 183 N C 1.478 177.019 175.510 0.051 0.000 1.016 183 N CA 1.085 54.169 53.050 0.057 0.000 0.872 183 N CB -0.106 38.411 38.487 0.050 0.000 0.973 183 N HN 0.513 nan 8.380 nan 0.000 0.433 184 K N 0.518 120.955 120.400 0.061 0.000 2.374 184 K HA 0.177 4.497 4.320 -0.001 0.000 0.196 184 K C -0.080 176.545 176.600 0.041 0.000 1.023 184 K CA -0.179 56.138 56.287 0.050 0.000 1.103 184 K CB 0.497 33.031 32.500 0.058 0.000 0.848 184 K HN 0.161 nan 8.250 nan 0.000 0.528 185 L N 3.020 124.271 121.223 0.047 0.000 2.698 185 L HA -0.050 4.290 4.340 -0.001 0.000 0.272 185 L C -0.768 176.104 176.870 0.004 0.000 1.154 185 L CA 0.631 55.484 54.840 0.021 0.000 0.964 185 L CB -0.026 42.056 42.059 0.039 0.000 1.272 185 L HN 0.127 nan 8.230 nan 0.000 0.483 186 D N 5.907 126.298 120.400 -0.016 0.000 2.613 186 D HA 0.259 4.898 4.640 -0.001 0.000 0.230 186 D C -1.771 174.512 176.300 -0.029 0.000 1.365 186 D CA -1.450 52.541 54.000 -0.014 0.000 0.976 186 D CB 2.052 42.850 40.800 -0.003 0.000 1.415 186 D HN 0.089 nan 8.370 nan 0.000 0.589 187 P HA -0.134 nan 4.420 nan 0.000 0.218 187 P C 0.526 177.809 177.300 -0.029 0.000 1.152 187 P CA 1.058 64.137 63.100 -0.035 0.000 0.857 187 P CB 0.367 32.053 31.700 -0.024 0.000 0.787 188 D N -1.513 118.876 120.400 -0.018 0.000 2.355 188 D HA 0.030 4.670 4.640 -0.001 0.000 0.218 188 D C 0.235 176.528 176.300 -0.012 0.000 1.004 188 D CA 0.667 54.659 54.000 -0.013 0.000 0.880 188 D CB 0.325 41.121 40.800 -0.007 0.000 0.911 188 D HN 0.090 nan 8.370 nan 0.000 0.528 189 V N 1.253 121.158 119.914 -0.014 0.000 2.525 189 V HA 0.178 4.297 4.120 -0.001 0.000 0.299 189 V C 0.244 176.329 176.094 -0.015 0.000 1.034 189 V CA -1.037 61.257 62.300 -0.009 0.000 0.863 189 V CB 1.996 33.819 31.823 -0.001 0.000 0.999 189 V HN 0.020 nan 8.190 nan 0.000 0.423 190 S N 3.874 119.568 115.700 -0.009 0.000 2.600 190 S HA 0.687 5.156 4.470 -0.001 0.000 0.265 190 S C -0.448 174.161 174.600 0.015 0.000 1.325 190 S CA -0.415 57.780 58.200 -0.008 0.000 1.002 190 S CB 1.589 64.790 63.200 0.003 0.000 0.921 190 S HN 0.743 nan 8.310 nan 0.000 0.554 191 Q N 0.364 120.187 119.800 0.040 0.000 2.426 191 Q HA 0.572 4.911 4.340 -0.001 0.000 0.278 191 Q C -2.876 173.234 176.000 0.182 0.000 1.007 191 Q CA -1.219 54.640 55.803 0.093 0.000 0.850 191 Q CB 1.852 30.652 28.738 0.103 0.000 1.427 191 Q HN 0.694 nan 8.270 nan 0.000 0.391 192 P HA 0.404 nan 4.420 nan 0.000 0.284 192 P C -0.749 176.637 177.300 0.143 0.000 1.292 192 P CA -0.459 62.733 63.100 0.154 0.000 0.800 192 P CB 0.570 32.303 31.700 0.056 0.000 1.188 193 T N 0.446 114.992 114.554 -0.013 0.000 2.946 193 T HA 0.048 4.397 4.350 -0.001 0.000 0.311 193 T C 0.710 175.277 174.700 -0.222 0.000 1.063 193 T CA 0.433 62.385 62.100 -0.246 0.000 1.139 193 T CB -0.230 68.506 68.868 -0.219 0.000 0.994 193 T HN 0.521 nan 8.240 nan 0.000 0.547 194 T N 1.726 116.111 114.554 -0.281 0.000 2.946 194 T HA 0.082 4.432 4.350 -0.001 0.000 0.312 194 T C 1.432 175.739 174.700 -0.655 0.000 1.066 194 T CA 0.424 62.317 62.100 -0.345 0.000 1.138 194 T CB 0.161 68.853 68.868 -0.294 0.000 1.014 194 T HN 0.814 nan 8.240 nan 0.000 0.544 195 T N -0.036 114.226 114.554 -0.487 0.000 2.985 195 T HA 0.143 4.493 4.350 -0.001 0.000 0.254 195 T C 1.039 175.502 174.700 -0.395 0.000 1.021 195 T CA 0.334 62.150 62.100 -0.472 0.000 0.957 195 T CB 0.181 68.921 68.868 -0.213 0.000 1.047 195 T HN 0.703 nan 8.240 nan 0.000 0.511 196 D N 0.427 120.633 120.400 -0.323 0.000 2.407 196 D HA 0.059 4.699 4.640 -0.001 0.000 0.208 196 D C 0.531 176.815 176.300 -0.027 0.000 1.083 196 D CA -0.621 53.310 54.000 -0.115 0.000 0.844 196 D CB -0.717 40.052 40.800 -0.051 0.000 0.967 196 D HN 0.254 nan 8.370 nan 0.000 0.506 197 F N 0.330 120.213 119.950 -0.112 0.000 3.105 197 F HA -0.292 4.235 4.527 -0.001 0.000 0.280 197 F C 1.851 177.631 175.800 -0.034 0.000 0.894 197 F CA 0.234 58.098 58.000 -0.228 0.000 0.992 197 F CB -1.939 36.788 39.000 -0.455 0.000 1.047 197 F HN 0.208 nan 8.300 nan 0.000 0.607 198 A N -0.438 122.465 122.820 0.139 0.000 2.076 198 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 198 A C 2.031 179.723 177.584 0.180 0.000 1.160 198 A CA 1.848 53.963 52.037 0.129 0.000 0.653 198 A CB -0.342 18.704 19.000 0.077 0.000 0.801 198 A HN 0.643 nan 8.150 nan 0.000 0.455 199 E N -1.460 118.902 120.200 0.270 0.000 2.479 199 E HA 0.066 4.415 4.350 -0.001 0.000 0.193 199 E C -0.656 176.153 176.600 0.348 0.000 1.049 199 E CA -0.380 56.182 56.400 0.271 0.000 0.870 199 E CB 0.052 29.901 29.700 0.248 0.000 0.944 199 E HN 0.567 nan 8.360 nan 0.000 0.492 200 F N 2.584 122.607 119.950 0.120 0.000 2.678 200 F HA 0.040 4.566 4.527 -0.001 0.000 0.358 200 F C 0.902 176.700 175.800 -0.004 0.000 1.256 200 F CA -0.069 57.973 58.000 0.070 0.000 1.278 200 F CB -0.604 38.416 39.000 0.034 0.000 1.681 200 F HN -0.202 nan 8.300 nan 0.000 0.661 201 T N -2.042 112.581 114.554 0.115 0.000 2.940 201 T HA 0.349 4.699 4.350 -0.001 0.000 0.288 201 T C 0.889 175.614 174.700 0.040 0.000 1.033 201 T CA -0.860 61.270 62.100 0.050 0.000 1.033 201 T CB 1.805 70.705 68.868 0.052 0.000 1.079 201 T HN 0.162 nan 8.240 nan 0.000 0.496 202 L N 1.927 123.160 121.223 0.016 0.000 2.083 202 L HA -0.002 4.338 4.340 -0.001 0.000 0.209 202 L C 2.595 179.534 176.870 0.116 0.000 1.083 202 L CA 1.862 56.741 54.840 0.066 0.000 0.752 202 L CB -1.387 40.689 42.059 0.028 0.000 0.899 202 L HN 0.883 nan 8.230 nan 0.000 0.433 203 S N -0.190 115.551 115.700 0.067 0.000 2.359 203 S HA -0.208 4.262 4.470 -0.001 0.000 0.224 203 S C 1.733 176.357 174.600 0.040 0.000 1.035 203 S CA 1.878 60.110 58.200 0.053 0.000 1.018 203 S CB -0.688 62.532 63.200 0.033 0.000 0.876 203 S HN 0.627 nan 8.310 nan 0.000 0.448 204 N N -0.257 118.465 118.700 0.037 0.000 2.188 204 N HA -0.126 4.614 4.740 -0.001 0.000 0.184 204 N C 1.708 177.229 175.510 0.018 0.000 1.018 204 N CA 1.150 54.200 53.050 0.000 0.000 0.858 204 N CB -0.220 38.274 38.487 0.012 0.000 0.989 204 N HN 0.396 nan 8.380 nan 0.000 0.426 205 Y N 2.238 122.514 120.300 -0.040 0.000 2.145 205 Y HA -0.157 4.393 4.550 -0.001 0.000 0.286 205 Y C 1.913 177.834 175.900 0.036 0.000 1.145 205 Y CA 1.516 59.606 58.100 -0.016 0.000 1.148 205 Y CB -0.035 38.416 38.460 -0.015 0.000 0.981 205 Y HN -0.134 nan 8.280 nan 0.000 0.507 206 K N -0.134 120.254 120.400 -0.019 0.000 2.097 206 K HA -0.217 4.103 4.320 -0.001 0.000 0.206 206 K C 2.346 178.895 176.600 -0.086 0.000 1.049 206 K CA 1.607 57.850 56.287 -0.075 0.000 0.933 206 K CB -0.236 32.293 32.500 0.049 0.000 0.717 206 K HN 0.276 nan 8.250 nan 0.000 0.442 207 R N 1.288 121.764 120.500 -0.041 0.000 2.066 207 R HA -0.100 4.240 4.340 -0.001 0.000 0.232 207 R C 2.155 178.520 176.300 0.109 0.000 1.131 207 R CA 1.291 57.409 56.100 0.030 0.000 0.955 207 R CB -0.237 30.001 30.300 -0.103 0.000 0.851 207 R HN 0.110 nan 8.270 nan 0.000 0.432 208 I N 0.367 120.931 120.570 -0.011 0.000 2.127 208 I HA -0.304 3.866 4.170 -0.001 0.000 0.241 208 I C 2.324 178.483 176.117 0.070 0.000 1.075 208 I CA 1.356 62.712 61.300 0.092 0.000 1.334 208 I CB -0.310 37.690 38.000 0.001 0.000 1.040 208 I HN 0.054 nan 8.210 nan 0.000 0.405 209 V N 0.974 120.796 119.914 -0.154 0.000 2.343 209 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 209 V C 2.532 178.613 176.094 -0.023 0.000 1.051 209 V CA 2.072 64.289 62.300 -0.138 0.000 1.036 209 V CB -0.754 30.851 31.823 -0.364 0.000 0.654 209 V HN 0.436 nan 8.190 nan 0.000 0.451 210 K N -0.555 119.814 120.400 -0.052 0.000 2.020 210 K HA -0.241 4.078 4.320 -0.001 0.000 0.212 210 K C 2.177 178.766 176.600 -0.019 0.000 1.050 210 K CA 2.310 58.524 56.287 -0.122 0.000 0.929 210 K CB -0.367 31.985 32.500 -0.247 0.000 0.714 210 K HN 0.487 nan 8.250 nan 0.000 0.443 211 Y N 0.819 121.263 120.300 0.239 0.000 2.286 211 Y HA -0.072 4.478 4.550 -0.001 0.000 0.293 211 Y C 2.221 178.223 175.900 0.170 0.000 1.124 211 Y CA 1.576 59.831 58.100 0.259 0.000 1.178 211 Y CB -0.033 38.542 38.460 0.191 0.000 1.010 211 Y HN 0.220 nan 8.280 nan 0.000 0.536 212 K N -1.602 118.961 120.400 0.271 0.000 2.305 212 K HA 0.054 4.374 4.320 -0.001 0.000 0.199 212 K C 1.009 177.769 176.600 0.267 0.000 1.047 212 K CA 1.720 58.114 56.287 0.177 0.000 0.976 212 K CB -0.056 32.525 32.500 0.135 0.000 0.765 212 K HN 0.059 nan 8.250 nan 0.000 0.474 213 T N -0.227 114.462 114.554 0.226 0.000 3.232 213 T HA 0.253 4.603 4.350 -0.001 0.000 0.259 213 T C 1.870 176.572 174.700 0.003 0.000 0.987 213 T CA 0.266 62.455 62.100 0.148 0.000 1.096 213 T CB 0.010 68.976 68.868 0.163 0.000 1.131 213 T HN 0.253 nan 8.240 nan 0.000 0.445 214 A N 1.008 123.843 122.820 0.024 0.000 1.884 214 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 214 A C 1.946 179.476 177.584 -0.090 0.000 1.197 214 A CA 1.939 53.938 52.037 -0.063 0.000 0.637 214 A CB -1.226 17.650 19.000 -0.207 0.000 0.827 214 A HN 0.538 nan 8.150 nan 0.000 0.450 215 Y N -1.094 119.215 120.300 0.014 0.000 2.070 215 Y HA -0.273 4.277 4.550 -0.001 0.000 0.280 215 Y C 2.514 178.463 175.900 0.082 0.000 1.148 215 Y CA 2.330 60.461 58.100 0.051 0.000 1.125 215 Y CB -0.961 37.543 38.460 0.072 0.000 0.975 215 Y HN 0.649 nan 8.280 nan 0.000 0.492 216 Y N -1.579 118.821 120.300 0.168 0.000 2.516 216 Y HA 0.055 4.605 4.550 -0.000 0.000 0.291 216 Y C 1.832 177.745 175.900 0.021 0.000 1.131 216 Y CA 1.190 59.345 58.100 0.091 0.000 1.281 216 Y CB -0.887 37.612 38.460 0.064 0.000 1.013 216 Y HN -0.073 nan 8.280 nan 0.000 0.554 217 T N -0.775 113.371 114.554 -0.681 0.000 3.010 217 T HA 0.042 4.391 4.350 -0.001 0.000 0.252 217 T C 0.769 175.052 174.700 -0.694 0.000 1.047 217 T CA 1.404 63.026 62.100 -0.797 0.000 1.140 217 T CB -0.212 68.137 68.868 -0.866 0.000 0.885 217 T HN 0.410 nan 8.240 nan 0.000 0.464 218 Y N -0.375 119.765 120.300 -0.267 0.000 2.576 218 Y HA 0.400 4.949 4.550 -0.001 0.000 0.282 218 Y C 1.787 177.635 175.900 -0.088 0.000 1.139 218 Y CA -0.440 57.557 58.100 -0.171 0.000 1.265 218 Y CB -0.400 37.962 38.460 -0.163 0.000 1.376 218 Y HN -0.010 nan 8.280 nan 0.000 0.511 219 L N 0.025 121.281 121.223 0.055 0.000 2.027 219 L HA -0.134 4.206 4.340 -0.001 0.000 0.206 219 L C 2.141 179.069 176.870 0.097 0.000 1.074 219 L CA 1.534 56.413 54.840 0.066 0.000 0.745 219 L CB -1.049 41.033 42.059 0.040 0.000 0.898 219 L HN 0.263 nan 8.230 nan 0.000 0.433 220 L N 0.151 121.446 121.223 0.119 0.000 2.042 220 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 220 L C -0.532 176.400 176.870 0.103 0.000 1.076 220 L CA 2.066 56.994 54.840 0.147 0.000 0.749 220 L CB -1.756 40.428 42.059 0.207 0.000 0.893 220 L HN 0.185 nan 8.230 nan 0.000 0.432 221 P HA -0.141 nan 4.420 nan 0.000 0.216 221 P C 2.055 179.371 177.300 0.027 0.000 1.153 221 P CA 1.435 64.538 63.100 0.005 0.000 0.848 221 P CB 0.008 31.653 31.700 -0.091 0.000 0.787 222 L N -1.383 119.877 121.223 0.062 0.000 2.027 222 L HA -0.139 4.201 4.340 -0.001 0.000 0.206 222 L C 2.385 179.318 176.870 0.105 0.000 1.074 222 L CA 1.356 56.289 54.840 0.155 0.000 0.745 222 L CB -1.364 40.843 42.059 0.248 0.000 0.898 222 L HN -0.140 nan 8.230 nan 0.000 0.433 223 V N -0.123 119.835 119.914 0.073 0.000 2.295 223 V HA -0.323 3.797 4.120 -0.001 0.000 0.246 223 V C 2.552 178.631 176.094 -0.024 0.000 1.049 223 V CA 2.004 64.317 62.300 0.021 0.000 1.024 223 V CB -0.401 31.458 31.823 0.059 0.000 0.648 223 V HN 0.388 nan 8.190 nan 0.000 0.447 224 M N -0.000 119.601 119.600 0.002 0.000 2.159 224 M HA -0.107 4.372 4.480 -0.001 0.000 0.263 224 M C 2.244 178.474 176.300 -0.118 0.000 1.063 224 M CA 2.018 57.284 55.300 -0.056 0.000 1.110 224 M CB -0.861 31.747 32.600 0.013 0.000 1.374 224 M HN 0.509 nan 8.290 nan 0.000 0.411 225 G N 0.421 109.185 108.800 -0.059 0.000 2.418 225 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.217 225 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.217 225 G C 1.486 176.325 174.900 -0.102 0.000 1.158 225 G CA 0.531 45.593 45.100 -0.062 0.000 0.771 225 G HN 0.347 nan 8.290 nan 0.000 0.545 226 L N -0.026 121.127 121.223 -0.115 0.000 2.093 226 L HA 0.043 4.382 4.340 -0.001 0.000 0.208 226 L C 2.814 179.565 176.870 -0.199 0.000 1.085 226 L CA 0.488 55.222 54.840 -0.175 0.000 0.755 226 L CB -0.293 41.622 42.059 -0.239 0.000 0.904 226 L HN 0.200 nan 8.230 nan 0.000 0.435 227 I N -0.197 120.228 120.570 -0.242 0.000 2.163 227 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 227 I C 2.493 178.265 176.117 -0.575 0.000 1.081 227 I CA 1.486 62.567 61.300 -0.364 0.000 1.353 227 I CB -0.317 37.442 38.000 -0.402 0.000 1.054 227 I HN 0.167 nan 8.210 nan 0.000 0.407 228 V N -3.116 116.417 119.914 -0.634 0.000 2.720 228 V HA -0.156 3.964 4.120 -0.001 0.000 0.256 228 V C 2.045 177.998 176.094 -0.235 0.000 1.082 228 V CA 1.876 63.808 62.300 -0.613 0.000 1.101 228 V CB -0.456 31.120 31.823 -0.411 0.000 0.693 228 V HN 0.262 nan 8.190 nan 0.000 0.479 229 S N -0.409 115.182 115.700 -0.182 0.000 2.558 229 S HA 0.123 4.593 4.470 -0.001 0.000 0.217 229 S C 0.624 175.182 174.600 -0.070 0.000 0.975 229 S CA 0.446 58.592 58.200 -0.090 0.000 0.912 229 S CB -0.496 62.656 63.200 -0.081 0.000 0.776 229 S HN 0.867 nan 8.310 nan 0.000 0.526 230 E N -0.343 119.800 120.200 -0.095 0.000 2.252 230 E HA -0.246 4.103 4.350 -0.001 0.000 0.218 230 E C 0.116 176.682 176.600 -0.057 0.000 1.253 230 E CA 0.427 56.799 56.400 -0.047 0.000 0.705 230 E CB -1.464 28.245 29.700 0.016 0.000 1.172 230 E HN 0.464 nan 8.360 nan 0.000 0.369 231 A N -0.013 122.750 122.820 -0.095 0.000 2.630 231 A HA 0.260 4.580 4.320 -0.001 0.000 0.287 231 A C 1.187 178.682 177.584 -0.149 0.000 1.040 231 A CA 0.038 52.012 52.037 -0.105 0.000 0.971 231 A CB 0.315 19.251 19.000 -0.107 0.000 1.241 231 A HN 0.192 nan 8.150 nan 0.000 0.558 232 L N 1.522 122.661 121.223 -0.140 0.000 1.997 232 L HA -0.071 4.268 4.340 -0.001 0.000 0.216 232 L C -0.468 176.319 176.870 -0.138 0.000 1.074 232 L CA 3.324 58.072 54.840 -0.152 0.000 0.763 232 L CB -0.806 41.191 42.059 -0.104 0.000 0.890 232 L HN 0.322 nan 8.230 nan 0.000 0.434 233 P HA -0.103 nan 4.420 nan 0.000 0.234 233 P C 1.150 178.402 177.300 -0.079 0.000 1.167 233 P CA 1.561 64.619 63.100 -0.070 0.000 0.763 233 P CB -0.524 31.150 31.700 -0.043 0.000 0.835 234 T N -3.336 111.155 114.554 -0.105 0.000 3.148 234 T HA 0.132 4.481 4.350 -0.001 0.000 0.253 234 T C 0.659 175.292 174.700 -0.110 0.000 1.134 234 T CA -0.046 61.998 62.100 -0.094 0.000 1.051 234 T CB -0.480 68.334 68.868 -0.090 0.000 0.959 234 T HN -0.162 nan 8.240 nan 0.000 0.525 235 V N 1.566 121.385 119.914 -0.158 0.000 2.864 235 V HA 0.401 4.521 4.120 -0.001 0.000 0.314 235 V C -0.473 175.577 176.094 -0.072 0.000 1.073 235 V CA -1.287 60.922 62.300 -0.151 0.000 0.956 235 V CB 1.898 33.475 31.823 -0.410 0.000 1.023 235 V HN 0.310 nan 8.190 nan 0.000 0.435 236 D N 3.002 123.395 120.400 -0.011 0.000 2.344 236 D HA 0.069 4.709 4.640 -0.001 0.000 0.253 236 D C 0.728 177.034 176.300 0.011 0.000 1.255 236 D CA -0.231 53.770 54.000 0.002 0.000 0.894 236 D CB 1.353 42.161 40.800 0.015 0.000 1.067 236 D HN 0.477 nan 8.370 nan 0.000 0.492 237 M N 3.874 123.471 119.600 -0.004 0.000 2.229 237 M HA 0.052 4.532 4.480 -0.001 0.000 0.264 237 M C 1.830 178.142 176.300 0.021 0.000 1.063 237 M CA 1.444 56.749 55.300 0.009 0.000 1.114 237 M CB -0.528 32.074 32.600 0.004 0.000 1.387 237 M HN 0.437 nan 8.290 nan 0.000 0.420 238 G N -1.140 107.668 108.800 0.014 0.000 2.422 238 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.218 238 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.218 238 G C 1.414 176.315 174.900 0.000 0.000 1.146 238 G CA 1.075 46.181 45.100 0.009 0.000 0.769 238 G HN 0.396 nan 8.290 nan 0.000 0.547 239 V N 0.813 120.729 119.914 0.004 0.000 2.379 239 V HA -0.130 3.989 4.120 -0.001 0.000 0.245 239 V C 3.140 179.235 176.094 0.002 0.000 1.044 239 V CA 2.234 64.529 62.300 -0.007 0.000 1.036 239 V CB -0.787 31.035 31.823 -0.001 0.000 0.664 239 V HN 0.366 nan 8.190 nan 0.000 0.453 240 T N -0.337 114.251 114.554 0.056 0.000 2.720 240 T HA -0.237 4.113 4.350 -0.001 0.000 0.268 240 T C 1.811 176.529 174.700 0.030 0.000 1.037 240 T CA 1.783 63.944 62.100 0.102 0.000 1.144 240 T CB -0.239 68.750 68.868 0.203 0.000 0.864 240 T HN 0.557 nan 8.240 nan 0.000 0.444 241 E N 0.553 120.758 120.200 0.008 0.000 2.106 241 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 241 E C 2.373 178.920 176.600 -0.089 0.000 0.984 241 E CA 0.806 57.183 56.400 -0.038 0.000 0.806 241 E CB -0.070 29.623 29.700 -0.011 0.000 0.750 241 E HN 0.567 nan 8.360 nan 0.000 0.458 242 E N 0.702 120.859 120.200 -0.072 0.000 2.038 242 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 242 E C 2.248 178.766 176.600 -0.136 0.000 1.000 242 E CA 0.707 57.049 56.400 -0.097 0.000 0.803 242 E CB -0.023 29.628 29.700 -0.081 0.000 0.750 242 E HN 0.189 nan 8.360 nan 0.000 0.448 243 L N 0.248 121.392 121.223 -0.132 0.000 2.012 243 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 243 L C 2.527 179.286 176.870 -0.185 0.000 1.073 243 L CA 1.277 56.008 54.840 -0.181 0.000 0.748 243 L CB -0.365 41.598 42.059 -0.160 0.000 0.891 243 L HN 0.189 nan 8.230 nan 0.000 0.431 244 A N -0.749 121.997 122.820 -0.123 0.000 1.902 244 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 244 A C 2.245 179.705 177.584 -0.207 0.000 1.181 244 A CA 1.599 53.576 52.037 -0.099 0.000 0.623 244 A CB -0.338 18.631 19.000 -0.052 0.000 0.818 244 A HN 0.316 nan 8.150 nan 0.000 0.443 245 M N -1.115 118.344 119.600 -0.235 0.000 2.132 245 M HA -0.071 4.409 4.480 -0.001 0.000 0.263 245 M C 2.219 178.403 176.300 -0.193 0.000 1.065 245 M CA 1.258 56.405 55.300 -0.255 0.000 1.122 245 M CB -1.403 31.052 32.600 -0.242 0.000 1.365 245 M HN 0.475 nan 8.290 nan 0.000 0.411 246 L N 0.788 121.899 121.223 -0.187 0.000 2.005 246 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 246 L C 2.341 179.108 176.870 -0.172 0.000 1.072 246 L CA 1.805 56.548 54.840 -0.161 0.000 0.744 246 L CB -0.624 41.304 42.059 -0.218 0.000 0.895 246 L HN 0.206 nan 8.230 nan 0.000 0.433 247 M N -0.822 118.592 119.600 -0.310 0.000 2.202 247 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 247 M C 2.115 178.077 176.300 -0.563 0.000 1.063 247 M CA 1.630 56.702 55.300 -0.380 0.000 1.097 247 M CB -1.080 31.163 32.600 -0.594 0.000 1.382 247 M HN 0.529 nan 8.290 nan 0.000 0.413 248 G N -0.052 108.414 108.800 -0.557 0.000 2.402 248 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.216 248 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.216 248 G C 1.339 176.247 174.900 0.013 0.000 1.162 248 G CA 0.893 45.833 45.100 -0.267 0.000 0.777 248 G HN 0.550 nan 8.290 nan 0.000 0.539 249 E N -0.575 119.640 120.200 0.024 0.000 2.031 249 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 249 E C 2.117 178.874 176.600 0.262 0.000 0.994 249 E CA 1.005 57.480 56.400 0.124 0.000 0.800 249 E CB -0.373 29.412 29.700 0.141 0.000 0.752 249 E HN 0.447 nan 8.360 nan 0.000 0.447 250 Y N 0.350 120.757 120.300 0.178 0.000 2.193 250 Y HA -0.278 4.271 4.550 -0.000 0.000 0.285 250 Y C 1.918 177.957 175.900 0.231 0.000 1.166 250 Y CA 2.005 60.254 58.100 0.248 0.000 1.181 250 Y CB -0.646 37.917 38.460 0.171 0.000 0.976 250 Y HN 0.194 nan 8.280 nan 0.000 0.520 251 F N 0.772 120.700 119.950 -0.036 0.000 2.134 251 F HA -0.187 4.340 4.527 -0.001 0.000 0.299 251 F C 2.460 178.228 175.800 -0.053 0.000 1.097 251 F CA 2.078 60.031 58.000 -0.078 0.000 1.264 251 F CB -0.495 38.589 39.000 0.139 0.000 1.001 251 F HN 0.144 nan 8.300 nan 0.000 0.479 252 Q N 0.191 120.097 119.800 0.177 0.000 2.172 252 Q HA -0.087 4.253 4.340 -0.001 0.000 0.200 252 Q C 2.058 178.094 176.000 0.060 0.000 0.964 252 Q CA 1.638 57.512 55.803 0.118 0.000 0.855 252 Q CB -0.558 28.277 28.738 0.162 0.000 0.918 252 Q HN 0.349 nan 8.270 nan 0.000 0.444 253 V N 0.572 120.513 119.914 0.046 0.000 2.295 253 V HA -0.312 3.808 4.120 -0.001 0.000 0.246 253 V C 2.217 178.177 176.094 -0.224 0.000 1.049 253 V CA 2.211 64.471 62.300 -0.067 0.000 1.024 253 V CB -0.568 31.129 31.823 -0.210 0.000 0.648 253 V HN 0.464 nan 8.190 nan 0.000 0.447 254 Q N -0.466 119.132 119.800 -0.337 0.000 2.096 254 Q HA -0.301 4.039 4.340 -0.001 0.000 0.204 254 Q C 2.098 177.877 176.000 -0.368 0.000 0.982 254 Q CA 2.116 57.648 55.803 -0.451 0.000 0.850 254 Q CB -0.336 28.058 28.738 -0.574 0.000 0.901 254 Q HN 0.708 nan 8.270 nan 0.000 0.422 255 D N 0.539 120.731 120.400 -0.346 0.000 2.123 255 D HA -0.183 4.456 4.640 -0.001 0.000 0.196 255 D C 1.249 177.485 176.300 -0.106 0.000 0.992 255 D CA 1.385 55.246 54.000 -0.233 0.000 0.833 255 D CB -0.005 40.697 40.800 -0.163 0.000 0.954 255 D HN 0.130 nan 8.370 nan 0.000 0.455 256 D N -0.620 119.752 120.400 -0.046 0.000 2.117 256 D HA -0.095 4.544 4.640 -0.001 0.000 0.198 256 D C 2.313 178.596 176.300 -0.028 0.000 0.982 256 D CA 0.620 54.632 54.000 0.020 0.000 0.828 256 D CB -0.358 40.515 40.800 0.122 0.000 0.967 256 D HN 0.153 nan 8.370 nan 0.000 0.464 257 V N 1.039 120.895 119.914 -0.097 0.000 2.295 257 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 257 V C 2.494 178.564 176.094 -0.040 0.000 1.049 257 V CA 1.467 63.718 62.300 -0.081 0.000 1.024 257 V CB -0.445 31.156 31.823 -0.371 0.000 0.648 257 V HN 0.202 nan 8.190 nan 0.000 0.447 258 M N -0.176 119.353 119.600 -0.120 0.000 2.159 258 M HA -0.210 4.270 4.480 -0.001 0.000 0.263 258 M C 2.025 178.289 176.300 -0.059 0.000 1.063 258 M CA 2.237 57.487 55.300 -0.083 0.000 1.110 258 M CB -0.683 31.841 32.600 -0.127 0.000 1.374 258 M HN 0.374 nan 8.290 nan 0.000 0.411 259 D N -0.355 120.006 120.400 -0.065 0.000 2.158 259 D HA -0.206 4.433 4.640 -0.001 0.000 0.197 259 D C 2.061 178.305 176.300 -0.093 0.000 0.995 259 D CA 1.388 55.356 54.000 -0.054 0.000 0.846 259 D CB 0.110 40.895 40.800 -0.025 0.000 0.941 259 D HN 0.440 nan 8.370 nan 0.000 0.456 260 C N -1.370 117.836 119.300 -0.158 0.000 2.524 260 C HA 0.188 4.647 4.460 -0.001 0.000 0.284 260 C C 1.902 176.579 174.990 -0.522 0.000 1.346 260 C CA -0.046 58.748 59.018 -0.373 0.000 1.739 260 C CB -1.220 26.198 27.740 -0.536 0.000 2.119 260 C HN 0.336 nan 8.230 nan 0.000 0.501 261 F N 0.702 120.643 119.950 -0.016 0.000 2.720 261 F HA 0.275 4.802 4.527 -0.000 0.000 0.301 261 F C 1.191 176.968 175.800 -0.037 0.000 1.103 261 F CA 0.221 58.209 58.000 -0.021 0.000 1.291 261 F CB -0.445 38.537 39.000 -0.030 0.000 1.086 261 F HN -0.054 nan 8.300 nan 0.000 0.592 262 T N 3.072 117.674 114.554 0.081 0.000 2.817 262 T HA 0.275 4.625 4.350 -0.001 0.000 0.293 262 T C -2.404 172.303 174.700 0.012 0.000 0.964 262 T CA -1.292 60.826 62.100 0.031 0.000 1.085 262 T CB 1.121 69.980 68.868 -0.014 0.000 0.921 262 T HN -0.272 nan 8.240 nan 0.000 0.502 263 P HA 0.125 nan 4.420 nan 0.000 0.267 263 P C -1.612 175.685 177.300 -0.005 0.000 1.205 263 P CA -1.353 61.750 63.100 0.005 0.000 0.765 263 P CB 0.323 32.028 31.700 0.008 0.000 0.828 264 P HA -0.182 nan 4.420 nan 0.000 0.223 264 P C 0.827 178.124 177.300 -0.006 0.000 1.144 264 P CA 1.322 64.417 63.100 -0.008 0.000 0.783 264 P CB 0.337 32.031 31.700 -0.009 0.000 0.771 265 E N 0.396 120.593 120.200 -0.005 0.000 2.077 265 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 265 E C 2.272 178.869 176.600 -0.005 0.000 0.989 265 E CA 1.351 57.748 56.400 -0.004 0.000 0.800 265 E CB -0.505 29.193 29.700 -0.003 0.000 0.746 265 E HN 0.313 nan 8.360 nan 0.000 0.452 266 R N -0.710 119.786 120.500 -0.007 0.000 2.189 266 R HA 0.123 4.463 4.340 -0.001 0.000 0.203 266 R C 1.983 178.274 176.300 -0.015 0.000 1.012 266 R CA 0.108 56.202 56.100 -0.011 0.000 1.015 266 R CB -0.063 30.229 30.300 -0.013 0.000 0.938 266 R HN 0.091 nan 8.270 nan 0.000 0.472 267 L N -0.036 121.178 121.223 -0.015 0.000 2.109 267 L HA 0.123 4.463 4.340 -0.001 0.000 0.207 267 L C 1.270 178.134 176.870 -0.009 0.000 1.086 267 L CA 2.271 57.099 54.840 -0.020 0.000 0.760 267 L CB -0.383 41.663 42.059 -0.022 0.000 0.910 267 L HN 0.424 nan 8.230 nan 0.000 0.437 268 G N -0.678 108.121 108.800 -0.002 0.000 2.176 268 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.253 268 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.253 268 G C 0.327 175.238 174.900 0.017 0.000 0.979 268 G CA 0.491 45.596 45.100 0.008 0.000 0.641 268 G HN 0.615 nan 8.290 nan 0.000 0.530 269 K N -0.646 119.762 120.400 0.014 0.000 2.525 269 K HA 0.719 5.039 4.320 -0.001 0.000 0.254 269 K C -0.818 175.789 176.600 0.012 0.000 0.934 269 K CA -1.087 55.215 56.287 0.024 0.000 0.802 269 K CB 2.654 35.177 32.500 0.038 0.000 1.295 269 K HN 0.161 nan 8.250 nan 0.000 0.433 270 V N 2.239 122.162 119.914 0.014 0.000 2.488 270 V HA 0.268 4.387 4.120 -0.001 0.000 0.277 270 V C 0.873 176.970 176.094 0.005 0.000 1.046 270 V CA 0.022 62.323 62.300 0.003 0.000 0.986 270 V CB 1.124 32.947 31.823 0.000 0.000 0.989 270 V HN 0.904 nan 8.190 nan 0.000 0.475 271 G N 3.054 111.847 108.800 -0.011 0.000 2.441 271 G HA2 0.389 4.348 3.960 -0.001 0.000 0.243 271 G HA3 0.389 4.348 3.960 -0.001 0.000 0.243 271 G C 0.695 175.587 174.900 -0.013 0.000 1.281 271 G CA 0.453 45.545 45.100 -0.013 0.000 0.854 271 G HN 0.929 nan 8.290 nan 0.000 0.560 272 T N -1.668 112.886 114.554 0.000 0.000 3.144 272 T HA 0.145 4.495 4.350 -0.001 0.000 0.290 272 T C 0.903 175.595 174.700 -0.014 0.000 0.966 272 T CA 0.054 62.151 62.100 -0.006 0.000 0.907 272 T CB 0.474 69.355 68.868 0.022 0.000 1.152 272 T HN 0.286 nan 8.240 nan 0.000 0.532 273 D N 2.195 122.597 120.400 0.004 0.000 2.104 273 D HA -0.006 4.634 4.640 -0.001 0.000 0.194 273 D C 1.847 178.124 176.300 -0.038 0.000 0.994 273 D CA 1.081 55.102 54.000 0.034 0.000 0.830 273 D CB -0.105 40.745 40.800 0.083 0.000 0.959 273 D HN 0.459 nan 8.370 nan 0.000 0.452 274 I N 1.073 121.571 120.570 -0.120 0.000 2.233 274 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 274 I C 2.451 178.257 176.117 -0.519 0.000 1.093 274 I CA 0.731 61.771 61.300 -0.433 0.000 1.380 274 I CB -0.310 37.549 38.000 -0.236 0.000 1.067 274 I HN -0.014 nan 8.210 nan 0.000 0.413 275 Q N 0.665 120.308 119.800 -0.261 0.000 2.112 275 Q HA -0.243 4.097 4.340 -0.001 0.000 0.206 275 Q C 1.160 177.063 176.000 -0.161 0.000 0.987 275 Q CA 1.574 57.263 55.803 -0.189 0.000 0.858 275 Q CB -0.720 27.958 28.738 -0.101 0.000 0.905 275 Q HN 0.523 nan 8.270 nan 0.000 0.420 276 D N 0.201 120.533 120.400 -0.113 0.000 2.336 276 D HA 0.246 4.886 4.640 -0.001 0.000 0.229 276 D C 0.257 176.542 176.300 -0.026 0.000 1.061 276 D CA 0.741 54.718 54.000 -0.039 0.000 0.875 276 D CB 0.020 40.833 40.800 0.022 0.000 0.904 276 D HN 0.291 nan 8.370 nan 0.000 0.525 277 A N 0.605 123.328 122.820 -0.162 0.000 2.745 277 A HA -0.255 4.064 4.320 -0.001 0.000 0.296 277 A C 0.413 178.258 177.584 0.435 0.000 1.500 277 A CA 0.625 52.669 52.037 0.012 0.000 0.766 277 A CB -1.533 17.562 19.000 0.158 0.000 1.030 277 A HN 0.037 nan 8.150 nan 0.000 0.489 278 K N -0.708 119.877 120.400 0.309 0.000 2.295 278 K HA 0.220 4.540 4.320 -0.001 0.000 0.270 278 K C 0.619 177.390 176.600 0.286 0.000 1.011 278 K CA -0.037 56.419 56.287 0.282 0.000 0.953 278 K CB 0.797 33.410 32.500 0.188 0.000 0.956 278 K HN 0.781 nan 8.250 nan 0.000 0.477 279 C N 4.039 123.292 119.300 -0.080 0.000 2.615 279 C HA 0.122 4.581 4.460 -0.001 0.000 0.503 279 C C 0.966 175.923 174.990 -0.055 0.000 1.039 279 C CA -0.395 58.297 59.018 -0.545 0.000 1.226 279 C CB -2.379 24.924 27.740 -0.729 0.000 1.447 279 C HN 0.697 nan 8.230 nan 0.000 0.572 280 S N 2.602 118.323 115.700 0.034 0.000 2.655 280 S HA 0.232 4.702 4.470 -0.001 0.000 0.265 280 S C 0.639 175.025 174.600 -0.357 0.000 1.240 280 S CA -0.505 57.720 58.200 0.042 0.000 0.986 280 S CB 0.397 63.657 63.200 0.100 0.000 0.985 280 S HN 0.873 nan 8.310 nan 0.000 0.562 281 W N 1.045 121.921 121.300 -0.707 0.000 2.358 281 W HA -0.003 4.657 4.660 -0.001 0.000 0.303 281 W C 1.680 177.881 176.519 -0.529 0.000 1.208 281 W CA 1.149 57.917 57.345 -0.961 0.000 1.274 281 W CB -0.577 28.505 29.460 -0.630 0.000 1.138 281 W HN 0.671 nan 8.180 nan 0.000 0.515 282 L N 0.389 121.391 121.223 -0.369 0.000 2.046 282 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 282 L C 2.724 179.175 176.870 -0.699 0.000 1.077 282 L CA 1.431 55.863 54.840 -0.679 0.000 0.747 282 L CB -1.398 40.160 42.059 -0.835 0.000 0.896 282 L HN 0.079 nan 8.230 nan 0.000 0.432 283 A N 0.138 122.722 122.820 -0.394 0.000 1.873 283 A HA -0.161 4.158 4.320 -0.001 0.000 0.215 283 A C 2.352 179.785 177.584 -0.251 0.000 1.186 283 A CA 1.992 53.917 52.037 -0.186 0.000 0.616 283 A CB -0.936 18.093 19.000 0.047 0.000 0.823 283 A HN 0.302 nan 8.150 nan 0.000 0.442 284 V N -2.732 116.986 119.914 -0.327 0.000 2.358 284 V HA -0.146 3.973 4.120 -0.001 0.000 0.246 284 V C 2.168 178.016 176.094 -0.410 0.000 1.047 284 V CA 2.667 64.785 62.300 -0.302 0.000 1.035 284 V CB -1.803 29.838 31.823 -0.304 0.000 0.658 284 V HN 0.404 nan 8.190 nan 0.000 0.452 285 T N 0.574 114.724 114.554 -0.673 0.000 2.788 285 T HA -0.094 4.256 4.350 -0.001 0.000 0.268 285 T C 1.523 175.971 174.700 -0.420 0.000 1.044 285 T CA 2.133 63.818 62.100 -0.690 0.000 1.139 285 T CB -0.494 67.608 68.868 -1.276 0.000 0.867 285 T HN 0.602 nan 8.240 nan 0.000 0.454 286 F N 1.848 121.506 119.950 -0.487 0.000 2.060 286 F HA 0.022 4.549 4.527 -0.001 0.000 0.295 286 F C 1.916 177.515 175.800 -0.335 0.000 1.120 286 F CA 1.131 58.941 58.000 -0.317 0.000 1.205 286 F CB -0.553 38.340 39.000 -0.178 0.000 0.986 286 F HN 0.006 nan 8.300 nan 0.000 0.470 287 L N 0.108 121.099 121.223 -0.387 0.000 2.187 287 L HA -0.213 4.127 4.340 -0.001 0.000 0.213 287 L C 2.664 179.313 176.870 -0.368 0.000 1.100 287 L CA 1.064 55.628 54.840 -0.460 0.000 0.765 287 L CB -1.112 40.733 42.059 -0.358 0.000 0.904 287 L HN 0.317 nan 8.230 nan 0.000 0.437 288 A N 0.725 123.360 122.820 -0.309 0.000 2.014 288 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 288 A C 2.231 179.672 177.584 -0.238 0.000 1.163 288 A CA 1.545 53.444 52.037 -0.230 0.000 0.652 288 A CB -0.194 18.687 19.000 -0.197 0.000 0.808 288 A HN 0.550 nan 8.150 nan 0.000 0.449 289 K N -1.296 118.915 120.400 -0.315 0.000 2.380 289 K HA 0.534 4.853 4.320 -0.001 0.000 0.198 289 K C 0.634 177.021 176.600 -0.355 0.000 1.070 289 K CA 0.434 56.555 56.287 -0.277 0.000 1.040 289 K CB 0.001 32.363 32.500 -0.229 0.000 0.903 289 K HN 0.199 nan 8.250 nan 0.000 0.549 290 A N 2.231 124.711 122.820 -0.566 0.000 2.483 290 A HA 0.247 4.566 4.320 -0.001 0.000 0.238 290 A C 0.483 177.871 177.584 -0.326 0.000 1.070 290 A CA -0.070 51.586 52.037 -0.635 0.000 0.770 290 A CB 0.233 18.605 19.000 -1.045 0.000 1.008 290 A HN 0.542 nan 8.150 nan 0.000 0.497 291 S N 1.625 117.190 115.700 -0.225 0.000 2.641 291 S HA 0.259 4.729 4.470 -0.001 0.000 0.261 291 S C 1.187 175.730 174.600 -0.094 0.000 1.257 291 S CA 0.143 58.269 58.200 -0.123 0.000 0.983 291 S CB 0.811 63.966 63.200 -0.075 0.000 0.990 291 S HN 0.664 nan 8.310 nan 0.000 0.572 292 S N 0.533 116.201 115.700 -0.053 0.000 2.383 292 S HA -0.015 4.454 4.470 -0.001 0.000 0.227 292 S C 2.173 176.774 174.600 0.001 0.000 1.026 292 S CA 1.001 59.186 58.200 -0.026 0.000 0.981 292 S CB -1.012 62.178 63.200 -0.016 0.000 0.818 292 S HN 0.828 nan 8.310 nan 0.000 0.472 293 A N 1.406 124.229 122.820 0.005 0.000 1.873 293 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 293 A C 2.077 179.699 177.584 0.063 0.000 1.186 293 A CA 1.298 53.352 52.037 0.029 0.000 0.616 293 A CB -0.649 18.364 19.000 0.023 0.000 0.823 293 A HN 0.520 nan 8.150 nan 0.000 0.442 294 Q N -0.395 119.442 119.800 0.062 0.000 2.096 294 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 294 Q C 2.103 178.245 176.000 0.237 0.000 0.982 294 Q CA 1.738 57.640 55.803 0.164 0.000 0.850 294 Q CB -0.407 28.388 28.738 0.095 0.000 0.901 294 Q HN 0.480 nan 8.270 nan 0.000 0.422 295 V N 0.937 120.908 119.914 0.096 0.000 2.343 295 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 295 V C 2.248 178.470 176.094 0.213 0.000 1.051 295 V CA 1.752 64.133 62.300 0.136 0.000 1.036 295 V CB -1.014 30.817 31.823 0.013 0.000 0.654 295 V HN 0.413 nan 8.190 nan 0.000 0.451 296 A N -0.158 122.744 122.820 0.137 0.000 1.877 296 A HA -0.289 4.030 4.320 -0.001 0.000 0.216 296 A C 2.301 179.962 177.584 0.128 0.000 1.186 296 A CA 2.063 54.170 52.037 0.117 0.000 0.620 296 A CB -0.557 18.485 19.000 0.070 0.000 0.822 296 A HN 0.620 nan 8.150 nan 0.000 0.443 297 E N -1.455 118.821 120.200 0.127 0.000 2.110 297 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 297 E C 1.709 178.362 176.600 0.089 0.000 0.988 297 E CA 1.190 57.644 56.400 0.089 0.000 0.804 297 E CB -0.252 29.497 29.700 0.081 0.000 0.745 297 E HN 0.597 nan 8.360 nan 0.000 0.458 298 F N 1.711 121.675 119.950 0.022 0.000 2.031 298 F HA -0.162 4.365 4.527 -0.000 0.000 0.295 298 F C 2.043 177.851 175.800 0.013 0.000 1.133 298 F CA 1.859 59.827 58.000 -0.053 0.000 1.188 298 F CB -0.196 38.803 39.000 -0.001 0.000 0.974 298 F HN -0.164 nan 8.300 nan 0.000 0.473 299 K N -0.007 120.537 120.400 0.240 0.000 2.242 299 K HA -0.207 4.112 4.320 -0.001 0.000 0.206 299 K C 1.831 178.479 176.600 0.080 0.000 1.045 299 K CA 1.258 57.703 56.287 0.264 0.000 0.930 299 K CB -0.507 32.166 32.500 0.288 0.000 0.726 299 K HN 0.412 nan 8.250 nan 0.000 0.462 300 A N 0.350 123.180 122.820 0.017 0.000 2.275 300 A HA 0.063 4.382 4.320 -0.001 0.000 0.212 300 A C 1.106 178.653 177.584 -0.062 0.000 1.201 300 A CA 0.336 52.364 52.037 -0.014 0.000 0.843 300 A CB 0.158 19.157 19.000 -0.001 0.000 0.873 300 A HN 0.200 nan 8.150 nan 0.000 0.492 301 N N -2.258 116.364 118.700 -0.130 0.000 2.266 301 N HA 0.094 4.834 4.740 -0.001 0.000 0.217 301 N C -0.650 174.739 175.510 -0.202 0.000 1.211 301 N CA -0.051 52.903 53.050 -0.159 0.000 0.881 301 N CB 0.297 38.682 38.487 -0.171 0.000 1.153 301 N HN 0.438 nan 8.380 nan 0.000 0.489 302 Y N 1.624 121.631 120.300 -0.488 0.000 2.346 302 Y HA 0.383 4.933 4.550 -0.000 0.000 0.330 302 Y C 1.424 177.212 175.900 -0.186 0.000 1.178 302 Y CA 1.101 58.902 58.100 -0.497 0.000 1.331 302 Y CB 0.665 38.506 38.460 -1.031 0.000 1.253 302 Y HN 0.362 nan 8.280 nan 0.000 0.529 303 G N 2.783 111.280 108.800 -0.506 0.000 2.149 303 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.235 303 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.235 303 G C -0.195 174.604 174.900 -0.168 0.000 1.018 303 G CA 0.298 45.233 45.100 -0.275 0.000 0.728 303 G HN 0.871 nan 8.290 nan 0.000 0.508 304 S N -1.452 114.137 115.700 -0.184 0.000 2.542 304 S HA 0.706 5.175 4.470 -0.001 0.000 0.293 304 S C 1.421 175.951 174.600 -0.116 0.000 1.089 304 S CA 0.622 58.751 58.200 -0.119 0.000 0.961 304 S CB 1.531 64.672 63.200 -0.099 0.000 1.062 304 S HN 1.256 nan 8.310 nan 0.000 0.483 305 G N 1.522 110.274 108.800 -0.080 0.000 2.511 305 G HA2 0.015 3.974 3.960 -0.001 0.000 0.217 305 G HA3 0.015 3.974 3.960 -0.001 0.000 0.217 305 G C 0.434 175.295 174.900 -0.065 0.000 1.133 305 G CA -0.021 45.038 45.100 -0.068 0.000 0.792 305 G HN 0.791 nan 8.290 nan 0.000 0.539 306 D N 1.082 121.444 120.400 -0.063 0.000 2.581 306 D HA -0.065 4.575 4.640 -0.001 0.000 0.238 306 D C 1.615 177.876 176.300 -0.064 0.000 1.145 306 D CA 0.371 54.337 54.000 -0.057 0.000 0.866 306 D CB 0.951 41.718 40.800 -0.055 0.000 1.151 306 D HN 0.081 nan 8.370 nan 0.000 0.500 307 S N 3.524 119.192 115.700 -0.053 0.000 2.400 307 S HA -0.195 4.275 4.470 -0.001 0.000 0.232 307 S C 1.468 176.033 174.600 -0.057 0.000 1.025 307 S CA 1.401 59.569 58.200 -0.054 0.000 0.993 307 S CB 0.052 63.227 63.200 -0.042 0.000 0.808 307 S HN 0.589 nan 8.310 nan 0.000 0.478 308 E N 0.228 120.396 120.200 -0.053 0.000 2.112 308 E HA -0.020 4.330 4.350 -0.001 0.000 0.190 308 E C 2.149 178.708 176.600 -0.068 0.000 0.979 308 E CA 0.748 57.117 56.400 -0.052 0.000 0.814 308 E CB 0.001 29.676 29.700 -0.041 0.000 0.762 308 E HN 0.526 nan 8.360 nan 0.000 0.460 309 K N 0.475 120.829 120.400 -0.077 0.000 2.288 309 K HA -0.046 4.274 4.320 -0.001 0.000 0.201 309 K C 1.990 178.512 176.600 -0.130 0.000 1.048 309 K CA 0.643 56.870 56.287 -0.099 0.000 0.956 309 K CB 0.209 32.651 32.500 -0.097 0.000 0.746 309 K HN -0.016 nan 8.250 nan 0.000 0.461 310 V N 0.987 120.829 119.914 -0.121 0.000 2.591 310 V HA -0.111 4.009 4.120 -0.001 0.000 0.249 310 V C 2.151 178.167 176.094 -0.131 0.000 1.053 310 V CA 1.781 63.998 62.300 -0.137 0.000 1.068 310 V CB -0.166 31.586 31.823 -0.117 0.000 0.689 310 V HN 0.295 nan 8.190 nan 0.000 0.462 311 A N -0.567 122.192 122.820 -0.101 0.000 2.067 311 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 311 A C 2.308 179.838 177.584 -0.091 0.000 1.156 311 A CA 1.751 53.739 52.037 -0.082 0.000 0.683 311 A CB -0.516 18.453 19.000 -0.052 0.000 0.808 311 A HN 0.468 nan 8.150 nan 0.000 0.455 312 T N -0.564 113.925 114.554 -0.110 0.000 2.896 312 T HA -0.058 4.291 4.350 -0.001 0.000 0.263 312 T C 1.854 176.436 174.700 -0.196 0.000 1.050 312 T CA 1.446 63.477 62.100 -0.116 0.000 1.140 312 T CB -0.195 68.613 68.868 -0.100 0.000 0.877 312 T HN 0.143 nan 8.240 nan 0.000 0.457 313 V N 1.354 121.107 119.914 -0.267 0.000 2.427 313 V HA -0.101 4.019 4.120 -0.001 0.000 0.248 313 V C 2.610 178.327 176.094 -0.627 0.000 1.051 313 V CA 1.476 63.491 62.300 -0.474 0.000 1.048 313 V CB -0.537 31.061 31.823 -0.375 0.000 0.666 313 V HN 0.322 nan 8.190 nan 0.000 0.456 314 R N -0.301 120.006 120.500 -0.321 0.000 2.075 314 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 314 R C 2.581 178.882 176.300 0.001 0.000 1.126 314 R CA 1.558 57.565 56.100 -0.154 0.000 0.963 314 R CB -0.211 30.024 30.300 -0.108 0.000 0.858 314 R HN 0.407 nan 8.270 nan 0.000 0.435 315 R N 0.638 121.110 120.500 -0.045 0.000 2.066 315 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 315 R C 2.278 178.587 176.300 0.014 0.000 1.131 315 R CA 1.147 57.260 56.100 0.021 0.000 0.955 315 R CB -0.271 30.028 30.300 -0.002 0.000 0.851 315 R HN 0.183 nan 8.270 nan 0.000 0.432 316 L N 0.021 121.175 121.223 -0.114 0.000 1.978 316 L HA -0.285 4.055 4.340 -0.001 0.000 0.218 316 L C 2.529 179.412 176.870 0.022 0.000 1.075 316 L CA 1.711 56.483 54.840 -0.114 0.000 0.767 316 L CB -1.042 40.762 42.059 -0.424 0.000 0.890 316 L HN 0.225 nan 8.230 nan 0.000 0.434 317 Y N 0.247 120.476 120.300 -0.118 0.000 2.102 317 Y HA -0.333 4.216 4.550 -0.001 0.000 0.280 317 Y C 2.712 178.713 175.900 0.169 0.000 1.178 317 Y CA 1.608 59.742 58.100 0.055 0.000 1.146 317 Y CB -0.971 37.596 38.460 0.178 0.000 0.968 317 Y HN 0.342 nan 8.280 nan 0.000 0.504 318 E N 0.374 120.782 120.200 0.346 0.000 2.077 318 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 318 E C 1.747 178.426 176.600 0.133 0.000 0.989 318 E CA 1.595 58.108 56.400 0.189 0.000 0.800 318 E CB -0.031 29.776 29.700 0.178 0.000 0.746 318 E HN 0.642 nan 8.360 nan 0.000 0.452 319 E N -0.081 120.206 120.200 0.146 0.000 2.107 319 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 319 E C 1.649 178.334 176.600 0.141 0.000 0.982 319 E CA 0.699 57.172 56.400 0.122 0.000 0.809 319 E CB 0.004 29.773 29.700 0.114 0.000 0.756 319 E HN 0.249 nan 8.360 nan 0.000 0.459 320 A N 1.597 124.552 122.820 0.225 0.000 2.261 320 A HA -0.048 4.271 4.320 -0.001 0.000 0.208 320 A C 0.306 177.971 177.584 0.136 0.000 1.223 320 A CA 0.529 52.688 52.037 0.202 0.000 0.833 320 A CB -0.301 18.917 19.000 0.364 0.000 0.830 320 A HN 0.238 nan 8.150 nan 0.000 0.483 321 D N -1.537 118.933 120.400 0.117 0.000 2.708 321 D HA -0.160 4.480 4.640 -0.001 0.000 0.236 321 D C 0.602 176.960 176.300 0.097 0.000 1.146 321 D CA 0.479 54.528 54.000 0.081 0.000 0.662 321 D CB -1.221 39.614 40.800 0.057 0.000 1.059 321 D HN 0.258 nan 8.370 nan 0.000 0.428 322 L N 0.044 121.342 121.223 0.125 0.000 2.191 322 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 322 L C 2.385 179.383 176.870 0.213 0.000 1.103 322 L CA 1.490 56.416 54.840 0.144 0.000 0.769 322 L CB -0.775 41.358 42.059 0.124 0.000 0.908 322 L HN 0.412 nan 8.230 nan 0.000 0.438 323 Q N -0.615 119.232 119.800 0.079 0.000 2.167 323 Q HA -0.087 4.253 4.340 -0.001 0.000 0.202 323 Q C 2.203 178.292 176.000 0.148 0.000 0.970 323 Q CA 1.461 57.298 55.803 0.056 0.000 0.855 323 Q CB -0.449 28.221 28.738 -0.113 0.000 0.911 323 Q HN 0.522 nan 8.270 nan 0.000 0.438 324 G N 1.207 110.076 108.800 0.115 0.000 2.403 324 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 324 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 324 G C 1.068 176.064 174.900 0.161 0.000 1.154 324 G CA 0.574 45.738 45.100 0.107 0.000 0.784 324 G HN 0.240 nan 8.290 nan 0.000 0.538 325 D N -0.380 120.156 120.400 0.227 0.000 2.144 325 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 325 D C 1.916 178.500 176.300 0.474 0.000 0.978 325 D CA 0.714 54.903 54.000 0.315 0.000 0.833 325 D CB -0.227 40.745 40.800 0.286 0.000 0.961 325 D HN 0.353 nan 8.370 nan 0.000 0.470 326 Y N 2.000 122.538 120.300 0.395 0.000 2.145 326 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 326 Y C 2.218 178.195 175.900 0.129 0.000 1.145 326 Y CA 1.018 59.204 58.100 0.143 0.000 1.148 326 Y CB -0.481 37.981 38.460 0.003 0.000 0.981 326 Y HN -0.226 nan 8.280 nan 0.000 0.507 327 V N 0.631 120.535 119.914 -0.018 0.000 2.332 327 V HA -0.361 3.759 4.120 -0.001 0.000 0.248 327 V C 2.716 178.757 176.094 -0.088 0.000 1.055 327 V CA 1.921 64.153 62.300 -0.113 0.000 1.038 327 V CB -1.719 30.106 31.823 0.004 0.000 0.651 327 V HN 0.574 nan 8.190 nan 0.000 0.450 328 A N -0.688 122.144 122.820 0.021 0.000 1.877 328 A HA -0.278 4.041 4.320 -0.001 0.000 0.216 328 A C 2.189 179.801 177.584 0.046 0.000 1.186 328 A CA 2.186 54.249 52.037 0.045 0.000 0.620 328 A CB -0.838 18.221 19.000 0.098 0.000 0.822 328 A HN 0.652 nan 8.150 nan 0.000 0.443 329 Y N 0.666 120.942 120.300 -0.040 0.000 2.128 329 Y HA -0.234 4.315 4.550 -0.001 0.000 0.284 329 Y C 2.288 178.108 175.900 -0.133 0.000 1.154 329 Y CA 2.296 60.369 58.100 -0.045 0.000 1.149 329 Y CB -0.576 37.876 38.460 -0.014 0.000 0.976 329 Y HN 0.521 nan 8.280 nan 0.000 0.505 330 E N -0.009 119.932 120.200 -0.431 0.000 2.130 330 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 330 E C 2.201 178.631 176.600 -0.284 0.000 0.998 330 E CA 1.262 57.379 56.400 -0.472 0.000 0.806 330 E CB -0.357 29.049 29.700 -0.489 0.000 0.738 330 E HN 0.592 nan 8.360 nan 0.000 0.459 331 A N 0.825 123.539 122.820 -0.176 0.000 1.929 331 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 331 A C 2.330 179.836 177.584 -0.130 0.000 1.176 331 A CA 1.430 53.416 52.037 -0.084 0.000 0.628 331 A CB -0.524 18.447 19.000 -0.047 0.000 0.816 331 A HN 0.401 nan 8.150 nan 0.000 0.444 332 A N -0.552 122.170 122.820 -0.164 0.000 1.930 332 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 332 A C 2.196 179.634 177.584 -0.244 0.000 1.175 332 A CA 1.608 53.552 52.037 -0.154 0.000 0.627 332 A CB -0.748 18.202 19.000 -0.083 0.000 0.815 332 A HN 0.319 nan 8.150 nan 0.000 0.443 333 V N -0.087 119.589 119.914 -0.397 0.000 2.270 333 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 333 V C 3.086 178.921 176.094 -0.431 0.000 1.043 333 V CA 1.882 63.899 62.300 -0.471 0.000 1.014 333 V CB -1.266 30.136 31.823 -0.703 0.000 0.645 333 V HN 0.602 nan 8.190 nan 0.000 0.447 334 A N -0.106 122.541 122.820 -0.289 0.000 1.917 334 A HA -0.312 4.008 4.320 -0.001 0.000 0.219 334 A C 2.187 179.594 177.584 -0.295 0.000 1.182 334 A CA 2.377 54.284 52.037 -0.216 0.000 0.633 334 A CB -0.561 18.403 19.000 -0.061 0.000 0.819 334 A HN 0.552 nan 8.150 nan 0.000 0.448 335 E N 0.015 120.080 120.200 -0.226 0.000 2.106 335 E HA -0.155 4.195 4.350 -0.001 0.000 0.192 335 E C 2.154 178.615 176.600 -0.231 0.000 0.984 335 E CA 1.654 57.935 56.400 -0.198 0.000 0.806 335 E CB -0.348 29.269 29.700 -0.137 0.000 0.750 335 E HN 0.756 nan 8.360 nan 0.000 0.458 336 Q N -0.470 119.175 119.800 -0.260 0.000 2.046 336 Q HA -0.088 4.252 4.340 -0.001 0.000 0.200 336 Q C 2.303 178.102 176.000 -0.335 0.000 0.975 336 Q CA 1.584 57.235 55.803 -0.254 0.000 0.836 336 Q CB -0.126 28.470 28.738 -0.236 0.000 0.896 336 Q HN 0.158 nan 8.270 nan 0.000 0.428 337 V N 1.770 121.383 119.914 -0.502 0.000 2.252 337 V HA -0.342 3.778 4.120 -0.001 0.000 0.249 337 V C 2.137 177.928 176.094 -0.506 0.000 1.056 337 V CA 2.107 64.004 62.300 -0.672 0.000 1.022 337 V CB -0.572 30.467 31.823 -1.306 0.000 0.641 337 V HN 0.332 nan 8.190 nan 0.000 0.445 338 K N -0.262 119.876 120.400 -0.437 0.000 2.020 338 K HA -0.266 4.054 4.320 -0.001 0.000 0.212 338 K C 2.184 178.654 176.600 -0.216 0.000 1.050 338 K CA 2.121 58.233 56.287 -0.292 0.000 0.929 338 K CB -0.277 32.087 32.500 -0.227 0.000 0.714 338 K HN 0.500 nan 8.250 nan 0.000 0.443 339 E N 0.266 120.348 120.200 -0.197 0.000 2.204 339 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 339 E C 1.729 178.242 176.600 -0.145 0.000 0.990 339 E CA 0.625 56.937 56.400 -0.147 0.000 0.821 339 E CB 0.132 29.755 29.700 -0.128 0.000 0.750 339 E HN 0.054 nan 8.360 nan 0.000 0.477 340 L N 0.135 121.248 121.223 -0.184 0.000 2.095 340 L HA -0.048 4.291 4.340 -0.001 0.000 0.204 340 L C 1.954 178.732 176.870 -0.154 0.000 1.080 340 L CA 1.348 56.090 54.840 -0.164 0.000 0.759 340 L CB -0.395 41.545 42.059 -0.198 0.000 0.914 340 L HN 0.203 nan 8.230 nan 0.000 0.439 341 I N -0.819 119.633 120.570 -0.196 0.000 2.394 341 I HA -0.212 3.958 4.170 -0.001 0.000 0.251 341 I C 2.233 178.279 176.117 -0.119 0.000 1.136 341 I CA 0.674 61.870 61.300 -0.174 0.000 1.425 341 I CB -0.158 37.718 38.000 -0.207 0.000 1.079 341 I HN 0.241 nan 8.210 nan 0.000 0.425 342 E N 1.172 121.304 120.200 -0.113 0.000 2.150 342 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 342 E C 2.087 178.651 176.600 -0.061 0.000 0.985 342 E CA 1.017 57.369 56.400 -0.081 0.000 0.814 342 E CB -0.103 29.549 29.700 -0.080 0.000 0.752 342 E HN 0.489 nan 8.360 nan 0.000 0.466 343 K N 0.397 120.758 120.400 -0.064 0.000 2.057 343 K HA -0.022 4.297 4.320 -0.001 0.000 0.206 343 K C 2.375 178.961 176.600 -0.024 0.000 1.050 343 K CA 0.611 56.872 56.287 -0.044 0.000 0.935 343 K CB -0.138 32.333 32.500 -0.048 0.000 0.715 343 K HN 0.084 nan 8.250 nan 0.000 0.439 344 L N 0.846 122.054 121.223 -0.024 0.000 2.012 344 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 344 L C 2.760 179.646 176.870 0.027 0.000 1.073 344 L CA 1.256 56.108 54.840 0.020 0.000 0.748 344 L CB -0.340 41.726 42.059 0.010 0.000 0.891 344 L HN 0.228 nan 8.230 nan 0.000 0.431 345 R N 0.298 120.794 120.500 -0.008 0.000 2.139 345 R HA -0.191 4.149 4.340 -0.001 0.000 0.243 345 R C 2.212 178.513 176.300 0.001 0.000 1.145 345 R CA 1.178 57.275 56.100 -0.005 0.000 0.976 345 R CB -0.211 30.072 30.300 -0.028 0.000 0.866 345 R HN 0.388 nan 8.270 nan 0.000 0.449 346 L N -0.865 120.356 121.223 -0.004 0.000 2.191 346 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 346 L C 1.868 178.740 176.870 0.003 0.000 1.103 346 L CA 0.860 55.698 54.840 -0.004 0.000 0.769 346 L CB -0.067 41.986 42.059 -0.010 0.000 0.908 346 L HN 0.355 nan 8.230 nan 0.000 0.438 347 C N -2.447 116.861 119.300 0.013 0.000 3.545 347 C HA 0.202 4.662 4.460 -0.001 0.000 0.368 347 C C 1.120 176.127 174.990 0.027 0.000 1.400 347 C CA -0.336 58.690 59.018 0.014 0.000 1.848 347 C CB 0.360 28.105 27.740 0.010 0.000 2.576 347 C HN 0.272 nan 8.230 nan 0.000 0.683 348 S N 1.752 117.484 115.700 0.054 0.000 2.204 348 S HA 0.176 4.646 4.470 -0.001 0.000 0.147 348 S C -1.819 172.839 174.600 0.097 0.000 1.711 348 S CA -0.352 57.903 58.200 0.093 0.000 1.274 348 S CB 0.840 64.145 63.200 0.175 0.000 1.257 348 S HN 0.349 nan 8.310 nan 0.000 0.404 349 P HA -0.108 nan 4.420 nan 0.000 0.215 349 P C 1.682 179.006 177.300 0.040 0.000 1.153 349 P CA 1.366 64.485 63.100 0.032 0.000 0.853 349 P CB -0.078 31.632 31.700 0.017 0.000 0.788 350 G N -0.595 108.242 108.800 0.061 0.000 2.421 350 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.216 350 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.216 350 G C 1.423 176.391 174.900 0.112 0.000 1.171 350 G CA 0.378 45.518 45.100 0.067 0.000 0.775 350 G HN 0.159 nan 8.290 nan 0.000 0.543 351 F N 2.589 122.525 119.950 -0.023 0.000 2.102 351 F HA 0.076 4.602 4.527 -0.001 0.000 0.298 351 F C 2.778 178.564 175.800 -0.024 0.000 1.105 351 F CA 1.084 59.069 58.000 -0.025 0.000 1.239 351 F CB -0.554 38.430 39.000 -0.027 0.000 0.991 351 F HN 0.226 nan 8.300 nan 0.000 0.474 352 A N 0.246 123.021 122.820 -0.076 0.000 1.978 352 A HA -0.078 4.242 4.320 -0.001 0.000 0.220 352 A C 2.390 179.868 177.584 -0.176 0.000 1.170 352 A CA 1.844 53.764 52.037 -0.195 0.000 0.636 352 A CB -1.500 17.455 19.000 -0.075 0.000 0.810 352 A HN 0.506 nan 8.150 nan 0.000 0.448 353 A N 0.119 122.879 122.820 -0.100 0.000 1.968 353 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 353 A C 2.450 179.983 177.584 -0.086 0.000 1.169 353 A CA 1.913 53.908 52.037 -0.071 0.000 0.638 353 A CB -0.772 18.209 19.000 -0.032 0.000 0.812 353 A HN 0.936 nan 8.150 nan 0.000 0.446 354 S N -0.445 115.186 115.700 -0.116 0.000 2.406 354 S HA -0.079 4.391 4.470 -0.001 0.000 0.228 354 S C 1.697 176.200 174.600 -0.161 0.000 1.020 354 S CA 1.237 59.371 58.200 -0.109 0.000 0.965 354 S CB -0.704 62.455 63.200 -0.067 0.000 0.798 354 S HN 0.202 nan 8.310 nan 0.000 0.488 355 V N 2.366 122.103 119.914 -0.295 0.000 2.358 355 V HA -0.125 3.994 4.120 -0.001 0.000 0.246 355 V C 2.786 178.833 176.094 -0.078 0.000 1.047 355 V CA 1.953 64.094 62.300 -0.265 0.000 1.035 355 V CB -0.785 30.776 31.823 -0.437 0.000 0.658 355 V HN 0.537 nan 8.190 nan 0.000 0.452 356 E N -0.089 120.069 120.200 -0.070 0.000 2.085 356 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 356 E C 2.293 178.939 176.600 0.077 0.000 0.994 356 E CA 1.882 58.299 56.400 0.028 0.000 0.801 356 E CB -0.267 29.428 29.700 -0.009 0.000 0.743 356 E HN 0.585 nan 8.360 nan 0.000 0.453 357 T N 1.916 116.481 114.554 0.018 0.000 2.708 357 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 357 T C 1.891 176.616 174.700 0.042 0.000 1.037 357 T CA 0.656 62.765 62.100 0.015 0.000 1.146 357 T CB -0.231 68.627 68.868 -0.017 0.000 0.865 357 T HN 0.139 nan 8.240 nan 0.000 0.435 358 L N -0.169 121.085 121.223 0.052 0.000 2.042 358 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 358 L C 2.401 179.414 176.870 0.238 0.000 1.076 358 L CA 1.560 56.457 54.840 0.095 0.000 0.749 358 L CB -0.343 41.765 42.059 0.081 0.000 0.893 358 L HN 0.570 nan 8.230 nan 0.000 0.432 359 W N 0.582 121.903 121.300 0.034 0.000 2.358 359 W HA -0.176 4.483 4.660 -0.001 0.000 0.303 359 W C 1.906 178.477 176.519 0.088 0.000 1.208 359 W CA 1.128 58.503 57.345 0.050 0.000 1.274 359 W CB -0.239 29.185 29.460 -0.059 0.000 1.138 359 W HN 0.279 nan 8.180 nan 0.000 0.515 360 G N 0.796 109.597 108.800 0.003 0.000 2.462 360 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.220 360 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.220 360 G C 1.468 176.324 174.900 -0.073 0.000 1.121 360 G CA 0.776 45.822 45.100 -0.090 0.000 0.758 360 G HN 0.270 nan 8.290 nan 0.000 0.559 361 K N -0.248 120.144 120.400 -0.013 0.000 2.426 361 K HA 0.089 4.409 4.320 -0.001 0.000 0.193 361 K C 2.022 178.652 176.600 0.050 0.000 1.028 361 K CA 0.843 57.138 56.287 0.012 0.000 1.047 361 K CB 0.309 32.823 32.500 0.023 0.000 0.821 361 K HN 0.212 nan 8.250 nan 0.000 0.513 362 T N -0.442 114.125 114.554 0.022 0.000 3.087 362 T HA -0.034 4.316 4.350 -0.001 0.000 0.237 362 T C -0.004 174.653 174.700 -0.071 0.000 0.990 362 T CA -0.129 62.036 62.100 0.108 0.000 1.160 362 T CB -0.226 68.850 68.868 0.346 0.000 0.923 362 T HN 0.078 nan 8.240 nan 0.000 0.442 363 Y N 3.915 123.780 120.300 -0.726 0.000 2.804 363 Y HA 0.034 4.584 4.550 -0.001 0.000 0.338 363 Y C 0.701 176.456 175.900 -0.241 0.000 1.252 363 Y CA -0.225 57.452 58.100 -0.705 0.000 1.576 363 Y CB -0.510 37.286 38.460 -1.106 0.000 1.223 363 Y HN 0.194 nan 8.280 nan 0.000 0.536 364 K N 3.336 123.499 120.400 -0.394 0.000 3.035 364 K HA -0.291 4.029 4.320 -0.001 0.000 0.262 364 K C -0.019 176.479 176.600 -0.171 0.000 1.024 364 K CA 0.956 57.051 56.287 -0.321 0.000 0.748 364 K CB -1.010 31.207 32.500 -0.471 0.000 1.247 364 K HN 0.829 nan 8.250 nan 0.000 0.482 365 R N 0.369 120.792 120.500 -0.129 0.000 2.734 365 R HA 0.011 4.351 4.340 -0.001 0.000 0.266 365 R C 0.503 176.739 176.300 -0.106 0.000 1.044 365 R CA -0.072 55.971 56.100 -0.094 0.000 1.128 365 R CB 0.342 30.600 30.300 -0.070 0.000 1.010 365 R HN 0.116 nan 8.270 nan 0.000 0.461 366 Q N 0.598 120.349 119.800 -0.080 0.000 2.282 366 Q HA 0.166 4.505 4.340 -0.001 0.000 0.206 366 Q C -0.033 175.922 176.000 -0.076 0.000 0.878 366 Q CA 0.398 56.156 55.803 -0.075 0.000 0.944 366 Q CB 0.742 29.448 28.738 -0.053 0.000 1.100 366 Q HN 0.652 nan 8.270 nan 0.000 0.509 367 K N 0.000 120.351 120.400 -0.082 0.000 2.780 367 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 367 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 367 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543