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 3efq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPMQMFMQVY DEIQMFLLEE LELKFDMDPN RVRYLRKMMD TTCLGGKYNR DATA SEQUENCE GLTVIDVAES LLSLXXXXXX XXDDGARRKR 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 P HA -0.075 nan 4.420 nan 0.000 0.216 2 P C 1.566 178.890 177.300 0.040 0.000 1.153 2 P CA 1.571 64.667 63.100 -0.006 0.000 0.858 2 P CB -0.246 31.411 31.700 -0.072 0.000 0.789 3 M N -0.881 118.749 119.600 0.049 0.000 2.213 3 M HA -0.186 4.294 4.480 -0.001 0.000 0.263 3 M C 2.160 178.545 176.300 0.141 0.000 1.062 3 M CA 1.752 57.119 55.300 0.112 0.000 1.105 3 M CB -0.861 31.793 32.600 0.091 0.000 1.385 3 M HN -0.137 nan 8.290 nan 0.000 0.417 4 Q N -0.689 119.172 119.800 0.103 0.000 1.993 4 Q HA -0.236 4.104 4.340 -0.001 0.000 0.202 4 Q C 2.228 178.297 176.000 0.115 0.000 0.984 4 Q CA 2.371 58.230 55.803 0.094 0.000 0.837 4 Q CB -0.287 28.494 28.738 0.070 0.000 0.902 4 Q HN 0.651 nan 8.270 nan 0.000 0.423 5 M N -0.637 119.038 119.600 0.124 0.000 2.117 5 M HA -0.175 4.304 4.480 -0.001 0.000 0.262 5 M C 1.788 178.212 176.300 0.206 0.000 1.065 5 M CA 1.396 56.780 55.300 0.140 0.000 1.114 5 M CB -0.155 32.516 32.600 0.119 0.000 1.361 5 M HN 0.274 nan 8.290 nan 0.000 0.408 6 F N 1.274 121.248 119.950 0.039 0.000 2.126 6 F HA -0.255 4.272 4.527 -0.001 0.000 0.299 6 F C 2.044 178.025 175.800 0.301 0.000 1.096 6 F CA 1.622 59.667 58.000 0.075 0.000 1.255 6 F CB -0.345 38.594 39.000 -0.102 0.000 0.997 6 F HN 0.176 nan 8.300 nan 0.000 0.479 7 M N -0.435 119.281 119.600 0.192 0.000 2.319 7 M HA -0.139 4.341 4.480 -0.001 0.000 0.265 7 M C 2.045 178.402 176.300 0.095 0.000 1.068 7 M CA 1.197 56.563 55.300 0.111 0.000 1.118 7 M CB -1.341 31.300 32.600 0.068 0.000 1.395 7 M HN 0.277 nan 8.290 nan 0.000 0.435 8 Q N -0.466 119.391 119.800 0.094 0.000 2.124 8 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 8 Q C 2.188 178.206 176.000 0.030 0.000 0.977 8 Q CA 1.249 57.091 55.803 0.066 0.000 0.850 8 Q CB -0.086 28.701 28.738 0.081 0.000 0.901 8 Q HN 0.309 nan 8.270 nan 0.000 0.429 9 V N -0.052 119.879 119.914 0.029 0.000 2.453 9 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 9 V C 1.810 177.762 176.094 -0.237 0.000 1.048 9 V CA 1.525 63.773 62.300 -0.086 0.000 1.049 9 V CB -0.618 31.137 31.823 -0.114 0.000 0.672 9 V HN 0.383 nan 8.190 nan 0.000 0.457 10 Y N 1.759 121.802 120.300 -0.428 0.000 2.114 10 Y HA -0.311 4.239 4.550 -0.001 0.000 0.282 10 Y C 2.367 177.984 175.900 -0.472 0.000 1.165 10 Y CA 2.226 59.822 58.100 -0.840 0.000 1.148 10 Y CB -0.347 37.550 38.460 -0.938 0.000 0.972 10 Y HN 0.333 nan 8.280 nan 0.000 0.504 11 D N -0.057 120.200 120.400 -0.237 0.000 2.117 11 D HA -0.195 4.444 4.640 -0.001 0.000 0.197 11 D C 2.085 178.253 176.300 -0.220 0.000 0.987 11 D CA 1.613 55.486 54.000 -0.211 0.000 0.829 11 D CB -0.366 40.401 40.800 -0.056 0.000 0.961 11 D HN 0.596 nan 8.370 nan 0.000 0.460 12 E N 0.087 120.198 120.200 -0.149 0.000 2.077 12 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 12 E C 2.279 178.870 176.600 -0.016 0.000 0.989 12 E CA 0.506 56.890 56.400 -0.027 0.000 0.800 12 E CB 0.007 29.742 29.700 0.058 0.000 0.746 12 E HN 0.228 nan 8.360 nan 0.000 0.452 13 I N 0.707 121.138 120.570 -0.231 0.000 2.202 13 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 13 I C 2.789 178.702 176.117 -0.339 0.000 1.091 13 I CA 1.167 62.324 61.300 -0.238 0.000 1.368 13 I CB -0.266 37.407 38.000 -0.546 0.000 1.058 13 I HN 0.207 nan 8.210 nan 0.000 0.410 14 Q N 0.695 120.148 119.800 -0.578 0.000 2.096 14 Q HA -0.289 4.051 4.340 -0.001 0.000 0.204 14 Q C 2.345 178.114 176.000 -0.384 0.000 0.982 14 Q CA 2.103 57.556 55.803 -0.583 0.000 0.850 14 Q CB -0.100 28.227 28.738 -0.685 0.000 0.901 14 Q HN 0.464 nan 8.270 nan 0.000 0.422 15 M N -0.454 118.994 119.600 -0.255 0.000 2.067 15 M HA -0.166 4.314 4.480 -0.001 0.000 0.260 15 M C 1.923 178.118 176.300 -0.174 0.000 1.069 15 M CA 1.736 56.934 55.300 -0.170 0.000 1.117 15 M CB -0.299 32.248 32.600 -0.088 0.000 1.334 15 M HN 0.389 nan 8.290 nan 0.000 0.407 16 F N 1.265 121.060 119.950 -0.258 0.000 2.043 16 F HA -0.295 4.232 4.527 -0.000 0.000 0.297 16 F C 1.688 177.274 175.800 -0.356 0.000 1.118 16 F CA 2.105 59.897 58.000 -0.347 0.000 1.202 16 F CB -0.783 37.924 39.000 -0.488 0.000 0.965 16 F HN 0.147 nan 8.300 nan 0.000 0.482 17 L N -0.076 120.722 121.223 -0.709 0.000 1.989 17 L HA -0.264 4.076 4.340 -0.001 0.000 0.211 17 L C 2.604 179.081 176.870 -0.655 0.000 1.071 17 L CA 1.642 55.956 54.840 -0.877 0.000 0.749 17 L CB -0.927 40.570 42.059 -0.937 0.000 0.890 17 L HN 0.264 nan 8.230 nan 0.000 0.431 18 L N -0.878 120.053 121.223 -0.487 0.000 2.156 18 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 18 L C 2.497 179.228 176.870 -0.231 0.000 1.095 18 L CA 0.918 55.573 54.840 -0.308 0.000 0.770 18 L CB -0.458 41.455 42.059 -0.242 0.000 0.914 18 L HN 0.314 nan 8.230 nan 0.000 0.439 19 E N 0.134 120.182 120.200 -0.253 0.000 2.072 19 E HA -0.247 4.102 4.350 -0.001 0.000 0.191 19 E C 1.969 178.462 176.600 -0.178 0.000 0.985 19 E CA 0.865 57.159 56.400 -0.176 0.000 0.801 19 E CB 0.021 29.635 29.700 -0.143 0.000 0.750 19 E HN 0.442 nan 8.360 nan 0.000 0.452 20 E N 1.027 121.034 120.200 -0.322 0.000 2.085 20 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 20 E C 2.154 178.751 176.600 -0.006 0.000 0.994 20 E CA 0.741 57.002 56.400 -0.231 0.000 0.801 20 E CB 0.015 29.403 29.700 -0.521 0.000 0.743 20 E HN 0.203 nan 8.360 nan 0.000 0.453 21 L N 0.347 121.492 121.223 -0.130 0.000 2.046 21 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 21 L C 2.644 179.569 176.870 0.092 0.000 1.077 21 L CA 1.555 56.374 54.840 -0.035 0.000 0.747 21 L CB -0.312 41.679 42.059 -0.114 0.000 0.896 21 L HN 0.205 nan 8.230 nan 0.000 0.432 22 E N -0.058 120.152 120.200 0.017 0.000 2.047 22 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 22 E C 2.257 178.879 176.600 0.037 0.000 0.987 22 E CA 0.939 57.354 56.400 0.025 0.000 0.799 22 E CB 0.156 29.851 29.700 -0.008 0.000 0.752 22 E HN 0.253 nan 8.360 nan 0.000 0.449 23 L N 0.313 121.551 121.223 0.026 0.000 2.095 23 L HA -0.031 4.309 4.340 -0.001 0.000 0.204 23 L C 2.010 178.894 176.870 0.023 0.000 1.080 23 L CA 1.514 56.364 54.840 0.015 0.000 0.759 23 L CB -0.479 41.578 42.059 -0.004 0.000 0.914 23 L HN 0.144 nan 8.230 nan 0.000 0.439 24 K N -1.721 118.724 120.400 0.074 0.000 2.354 24 K HA 0.110 4.429 4.320 -0.001 0.000 0.194 24 K C 0.982 177.469 176.600 -0.188 0.000 1.045 24 K CA 0.259 56.523 56.287 -0.039 0.000 1.026 24 K CB 0.537 33.012 32.500 -0.042 0.000 0.866 24 K HN 0.101 nan 8.250 nan 0.000 0.530 25 F N 0.702 120.636 119.950 -0.026 0.000 2.683 25 F HA 0.122 4.649 4.527 -0.001 0.000 0.306 25 F C -0.046 175.751 175.800 -0.007 0.000 1.102 25 F CA -0.458 57.535 58.000 -0.012 0.000 1.244 25 F CB 0.586 39.583 39.000 -0.005 0.000 1.029 25 F HN -0.061 nan 8.300 nan 0.000 0.545 26 D N 1.237 121.699 120.400 0.103 0.000 2.911 26 D HA -0.272 4.367 4.640 -0.001 0.000 0.227 26 D C 0.324 176.666 176.300 0.071 0.000 1.164 26 D CA 0.630 54.666 54.000 0.060 0.000 0.782 26 D CB -0.894 39.926 40.800 0.033 0.000 1.094 26 D HN 0.308 nan 8.370 nan 0.000 0.425 27 M N 1.246 120.901 119.600 0.092 0.000 2.200 27 M HA 0.091 4.571 4.480 -0.001 0.000 0.355 27 M C 0.257 176.584 176.300 0.046 0.000 1.283 27 M CA -0.263 55.080 55.300 0.072 0.000 1.124 27 M CB 0.516 33.161 32.600 0.075 0.000 1.625 27 M HN 0.098 nan 8.290 nan 0.000 0.463 28 D N 5.251 125.675 120.400 0.040 0.000 2.339 28 D HA 0.153 4.793 4.640 -0.001 0.000 0.245 28 D C -2.374 173.947 176.300 0.035 0.000 1.115 28 D CA -1.535 52.484 54.000 0.032 0.000 0.917 28 D CB 0.448 41.264 40.800 0.027 0.000 1.192 28 D HN 0.348 nan 8.370 nan 0.000 0.428 29 P HA -0.146 nan 4.420 nan 0.000 0.218 29 P C 1.050 178.378 177.300 0.047 0.000 1.148 29 P CA 0.988 64.106 63.100 0.031 0.000 0.822 29 P CB 0.190 31.904 31.700 0.023 0.000 0.784 30 N N -0.694 118.035 118.700 0.048 0.000 2.120 30 N HA -0.116 4.624 4.740 -0.001 0.000 0.188 30 N C 1.734 177.305 175.510 0.101 0.000 1.024 30 N CA 1.201 54.291 53.050 0.065 0.000 0.852 30 N CB -0.430 38.084 38.487 0.045 0.000 1.003 30 N HN 0.222 nan 8.380 nan 0.000 0.424 31 R N 0.286 120.838 120.500 0.087 0.000 2.119 31 R HA 0.096 4.436 4.340 -0.001 0.000 0.222 31 R C 2.138 178.537 176.300 0.164 0.000 1.088 31 R CA 0.332 56.507 56.100 0.125 0.000 0.984 31 R CB -0.186 30.156 30.300 0.071 0.000 0.884 31 R HN -0.004 nan 8.270 nan 0.000 0.447 32 V N 1.441 121.416 119.914 0.102 0.000 2.469 32 V HA -0.288 3.831 4.120 -0.001 0.000 0.251 32 V C 2.487 178.630 176.094 0.082 0.000 1.064 32 V CA 1.913 64.257 62.300 0.073 0.000 1.066 32 V CB -0.574 31.265 31.823 0.027 0.000 0.667 32 V HN 0.337 nan 8.190 nan 0.000 0.461 33 R N -1.077 119.484 120.500 0.102 0.000 2.075 33 R HA -0.166 4.174 4.340 -0.001 0.000 0.226 33 R C 2.415 178.801 176.300 0.145 0.000 1.114 33 R CA 1.609 57.768 56.100 0.098 0.000 0.972 33 R CB -0.477 29.878 30.300 0.092 0.000 0.869 33 R HN 0.547 nan 8.270 nan 0.000 0.437 34 Y N 1.211 121.561 120.300 0.084 0.000 2.081 34 Y HA -0.272 4.278 4.550 0.000 0.000 0.280 34 Y C 1.885 177.873 175.900 0.148 0.000 1.163 34 Y CA 1.718 59.895 58.100 0.128 0.000 1.135 34 Y CB -0.353 38.182 38.460 0.125 0.000 0.970 34 Y HN 0.071 nan 8.280 nan 0.000 0.498 35 L N 0.847 122.221 121.223 0.252 0.000 2.079 35 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 35 L C 2.655 179.568 176.870 0.071 0.000 1.081 35 L CA 1.835 56.794 54.840 0.198 0.000 0.752 35 L CB -1.163 41.084 42.059 0.313 0.000 0.896 35 L HN 0.280 nan 8.230 nan 0.000 0.433 36 R N -0.394 120.116 120.500 0.016 0.000 2.073 36 R HA -0.222 4.117 4.340 -0.001 0.000 0.234 36 R C 2.316 178.587 176.300 -0.049 0.000 1.134 36 R CA 1.574 57.648 56.100 -0.044 0.000 0.952 36 R CB -0.054 30.225 30.300 -0.036 0.000 0.850 36 R HN 0.086 nan 8.270 nan 0.000 0.433 37 K N 0.682 121.057 120.400 -0.042 0.000 2.097 37 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 37 K C 2.029 178.544 176.600 -0.142 0.000 1.049 37 K CA 1.607 57.871 56.287 -0.040 0.000 0.933 37 K CB -0.322 32.184 32.500 0.011 0.000 0.717 37 K HN 0.148 nan 8.250 nan 0.000 0.442 38 M N 0.015 119.438 119.600 -0.296 0.000 2.117 38 M HA -0.137 4.343 4.480 -0.001 0.000 0.262 38 M C 2.017 177.999 176.300 -0.531 0.000 1.065 38 M CA 1.731 56.593 55.300 -0.730 0.000 1.114 38 M CB -0.403 31.764 32.600 -0.722 0.000 1.361 38 M HN 0.421 nan 8.290 nan 0.000 0.408 39 M N 0.289 119.767 119.600 -0.203 0.000 2.086 39 M HA -0.256 4.223 4.480 -0.001 0.000 0.261 39 M C 1.279 177.492 176.300 -0.146 0.000 1.067 39 M CA 2.123 57.349 55.300 -0.123 0.000 1.116 39 M CB -0.449 32.108 32.600 -0.070 0.000 1.348 39 M HN 0.186 nan 8.290 nan 0.000 0.407 40 D N -0.305 120.050 120.400 -0.076 0.000 2.097 40 D HA -0.131 4.509 4.640 -0.001 0.000 0.195 40 D C 1.888 178.138 176.300 -0.083 0.000 0.989 40 D CA 1.949 55.923 54.000 -0.044 0.000 0.827 40 D CB -0.624 40.174 40.800 -0.003 0.000 0.966 40 D HN 0.387 nan 8.370 nan 0.000 0.456 41 T N 0.114 114.602 114.554 -0.110 0.000 2.746 41 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 41 T C 2.114 176.752 174.700 -0.103 0.000 1.039 41 T CA 2.125 64.190 62.100 -0.058 0.000 1.142 41 T CB -0.416 68.451 68.868 -0.001 0.000 0.866 41 T HN 0.355 nan 8.240 nan 0.000 0.444 42 T N -1.072 113.327 114.554 -0.259 0.000 2.978 42 T HA 0.007 4.356 4.350 -0.001 0.000 0.262 42 T C 2.191 176.819 174.700 -0.119 0.000 1.063 42 T CA 0.662 62.630 62.100 -0.221 0.000 1.140 42 T CB -0.779 67.855 68.868 -0.391 0.000 0.886 42 T HN 0.415 nan 8.240 nan 0.000 0.470 43 C N 0.643 119.857 119.300 -0.144 0.000 2.558 43 C HA 0.533 4.993 4.460 -0.001 0.000 0.288 43 C C 1.039 176.130 174.990 0.169 0.000 1.338 43 C CA -0.692 58.298 59.018 -0.048 0.000 1.760 43 C CB -0.744 26.816 27.740 -0.300 0.000 2.159 43 C HN 0.491 nan 8.230 nan 0.000 0.518 44 L N 0.326 121.585 121.223 0.059 0.000 2.352 44 L HA 0.644 4.984 4.340 -0.001 0.000 0.269 44 L C 1.250 178.183 176.870 0.105 0.000 1.034 44 L CA 0.657 55.604 54.840 0.179 0.000 0.806 44 L CB 0.697 42.743 42.059 -0.021 0.000 1.244 44 L HN 0.394 nan 8.230 nan 0.000 0.447 45 G N 0.537 109.398 108.800 0.101 0.000 2.201 45 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.212 45 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.212 45 G C 0.351 175.158 174.900 -0.156 0.000 0.994 45 G CA -0.235 44.859 45.100 -0.010 0.000 0.644 45 G HN 1.022 nan 8.290 nan 0.000 0.508 46 G N -0.369 108.200 108.800 -0.385 0.000 2.531 46 G HA2 0.557 4.516 3.960 -0.001 0.000 0.281 46 G HA3 0.557 4.516 3.960 -0.001 0.000 0.281 46 G C 0.801 175.318 174.900 -0.639 0.000 1.382 46 G CA 0.289 45.142 45.100 -0.412 0.000 1.045 46 G HN 0.314 nan 8.290 nan 0.000 0.533 47 K N -1.333 118.829 120.400 -0.397 0.000 2.361 47 K HA 0.112 4.431 4.320 -0.001 0.000 0.196 47 K C -0.235 176.262 176.600 -0.172 0.000 1.039 47 K CA 0.061 56.210 56.287 -0.230 0.000 1.001 47 K CB 0.022 32.478 32.500 -0.072 0.000 0.795 47 K HN 0.432 nan 8.250 nan 0.000 0.495 48 Y N -0.194 120.115 120.300 0.015 0.000 3.721 48 Y HA -0.310 4.240 4.550 -0.001 0.000 0.218 48 Y C 0.844 176.665 175.900 -0.131 0.000 1.188 48 Y CA 0.138 58.213 58.100 -0.041 0.000 1.607 48 Y CB -3.021 35.432 38.460 -0.013 0.000 1.496 48 Y HN 0.166 nan 8.280 nan 0.000 0.626 49 N N 0.456 119.139 118.700 -0.028 0.000 2.061 49 N HA -0.156 4.583 4.740 -0.001 0.000 0.193 49 N C 1.852 177.268 175.510 -0.156 0.000 1.030 49 N CA 1.995 54.989 53.050 -0.094 0.000 0.856 49 N CB -0.213 38.210 38.487 -0.105 0.000 1.023 49 N HN 0.610 nan 8.380 nan 0.000 0.424 50 R N -0.479 119.938 120.500 -0.140 0.000 2.073 50 R HA -0.009 4.330 4.340 -0.001 0.000 0.234 50 R C 2.317 178.547 176.300 -0.118 0.000 1.134 50 R CA 1.427 57.443 56.100 -0.141 0.000 0.952 50 R CB -0.674 29.592 30.300 -0.058 0.000 0.850 50 R HN 0.256 nan 8.270 nan 0.000 0.433 51 G N 0.812 109.539 108.800 -0.120 0.000 2.394 51 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.215 51 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.215 51 G C 1.428 175.996 174.900 -0.552 0.000 1.165 51 G CA 0.251 45.194 45.100 -0.262 0.000 0.784 51 G HN 0.104 nan 8.290 nan 0.000 0.535 52 L N 0.712 121.601 121.223 -0.556 0.000 2.201 52 L HA -0.056 4.283 4.340 -0.001 0.000 0.212 52 L C 3.068 179.761 176.870 -0.295 0.000 1.105 52 L CA 1.178 55.709 54.840 -0.514 0.000 0.775 52 L CB -0.538 41.311 42.059 -0.351 0.000 0.913 52 L HN 0.159 nan 8.230 nan 0.000 0.440 53 T N -0.557 113.865 114.554 -0.219 0.000 2.788 53 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 53 T C 2.039 176.670 174.700 -0.115 0.000 1.044 53 T CA 1.230 63.242 62.100 -0.147 0.000 1.139 53 T CB -0.143 68.641 68.868 -0.141 0.000 0.867 53 T HN 0.073 nan 8.240 nan 0.000 0.454 54 V N 1.594 121.432 119.914 -0.126 0.000 2.255 54 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 54 V C 2.374 178.415 176.094 -0.088 0.000 1.051 54 V CA 1.622 63.875 62.300 -0.078 0.000 1.018 54 V CB -0.694 31.096 31.823 -0.056 0.000 0.641 54 V HN 0.486 nan 8.190 nan 0.000 0.445 55 I N 0.383 120.862 120.570 -0.151 0.000 2.163 55 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 55 I C 2.344 178.411 176.117 -0.084 0.000 1.085 55 I CA 2.234 63.459 61.300 -0.125 0.000 1.347 55 I CB -0.500 37.381 38.000 -0.198 0.000 1.044 55 I HN 0.368 nan 8.210 nan 0.000 0.408 56 D N 0.524 120.866 120.400 -0.098 0.000 2.117 56 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 56 D C 2.205 178.489 176.300 -0.026 0.000 0.987 56 D CA 1.068 55.031 54.000 -0.063 0.000 0.829 56 D CB 0.132 40.888 40.800 -0.074 0.000 0.961 56 D HN 0.043 nan 8.370 nan 0.000 0.460 57 V N 0.748 120.655 119.914 -0.011 0.000 2.287 57 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 57 V C 2.510 178.634 176.094 0.050 0.000 1.053 57 V CA 1.965 64.299 62.300 0.056 0.000 1.027 57 V CB -0.955 30.934 31.823 0.110 0.000 0.646 57 V HN 0.347 nan 8.190 nan 0.000 0.447 58 A N -0.948 121.878 122.820 0.011 0.000 1.898 58 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 58 A C 2.288 179.878 177.584 0.009 0.000 1.181 58 A CA 1.703 53.741 52.037 0.002 0.000 0.620 58 A CB -0.480 18.513 19.000 -0.013 0.000 0.819 58 A HN 0.572 nan 8.150 nan 0.000 0.442 59 E N -0.218 119.984 120.200 0.002 0.000 2.347 59 E HA -0.076 4.274 4.350 -0.001 0.000 0.196 59 E C 1.762 178.369 176.600 0.011 0.000 1.008 59 E CA 0.884 57.287 56.400 0.005 0.000 0.852 59 E CB 0.039 29.736 29.700 -0.004 0.000 0.783 59 E HN 0.573 nan 8.360 nan 0.000 0.505 60 S N 0.314 116.025 115.700 0.018 0.000 2.388 60 S HA 0.036 4.506 4.470 -0.001 0.000 0.223 60 S C 1.576 176.200 174.600 0.040 0.000 1.034 60 S CA 0.153 58.370 58.200 0.028 0.000 0.963 60 S CB 0.150 63.372 63.200 0.037 0.000 0.827 60 S HN 0.267 nan 8.310 nan 0.000 0.481 61 L N 1.317 122.567 121.223 0.046 0.000 2.552 61 L HA 0.170 4.510 4.340 -0.001 0.000 0.227 61 L C 0.377 177.259 176.870 0.020 0.000 1.146 61 L CA 0.587 55.449 54.840 0.037 0.000 0.858 61 L CB -0.880 41.195 42.059 0.027 0.000 0.969 61 L HN 0.278 nan 8.230 nan 0.000 0.451 62 L N 0.644 121.879 121.223 0.019 0.000 2.511 62 L HA 0.018 4.358 4.340 -0.001 0.000 0.239 62 L C 1.375 178.254 176.870 0.016 0.000 1.400 62 L CA 0.451 55.301 54.840 0.016 0.000 1.226 62 L CB -0.822 41.248 42.059 0.018 0.000 1.475 62 L HN 0.239 nan 8.230 nan 0.000 0.428 63 S N -0.932 114.777 115.700 0.015 0.000 3.608 63 S HA 0.271 4.741 4.470 -0.001 0.000 0.234 63 S C 0.787 175.393 174.600 0.010 0.000 1.077 63 S CA -0.367 57.841 58.200 0.013 0.000 0.827 63 S CB -0.250 62.959 63.200 0.015 0.000 0.964 63 S HN 0.179 nan 8.310 nan 0.000 0.547 74 D N 0.518 120.923 120.400 0.009 0.000 2.460 74 D HA 0.272 4.912 4.640 -0.001 0.000 0.263 74 D C 1.257 177.564 176.300 0.011 0.000 1.209 74 D CA 0.513 54.518 54.000 0.008 0.000 0.818 74 D CB 0.973 41.777 40.800 0.006 0.000 1.239 74 D HN 0.889 nan 8.370 nan 0.000 0.530 75 G N 0.618 109.426 108.800 0.013 0.000 2.205 75 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.180 75 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.180 75 G C 1.119 176.031 174.900 0.020 0.000 1.004 75 G CA 0.364 45.475 45.100 0.017 0.000 0.670 75 G HN 0.618 nan 8.290 nan 0.000 0.496 76 A N 0.325 123.155 122.820 0.017 0.000 1.897 76 A HA 0.225 4.545 4.320 -0.001 0.000 0.215 76 A C 2.295 179.895 177.584 0.027 0.000 1.181 76 A CA 1.973 54.021 52.037 0.018 0.000 0.620 76 A CB -0.368 18.638 19.000 0.011 0.000 0.821 76 A HN 0.290 nan 8.150 nan 0.000 0.443 77 R N -0.322 120.194 120.500 0.027 0.000 2.080 77 R HA -0.171 4.169 4.340 -0.001 0.000 0.236 77 R C 2.443 178.770 176.300 0.045 0.000 1.137 77 R CA 1.880 58.001 56.100 0.035 0.000 0.943 77 R CB -0.569 29.748 30.300 0.028 0.000 0.846 77 R HN 0.657 nan 8.270 nan 0.000 0.431 78 R N 1.021 121.544 120.500 0.039 0.000 2.083 78 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 78 R C 2.277 178.612 176.300 0.058 0.000 1.137 78 R CA 1.946 58.071 56.100 0.043 0.000 0.951 78 R CB -0.188 30.133 30.300 0.034 0.000 0.851 78 R HN 0.065 nan 8.270 nan 0.000 0.434 79 K N 0.323 120.757 120.400 0.056 0.000 2.057 79 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 79 K C 2.317 178.977 176.600 0.101 0.000 1.049 79 K CA 1.643 57.971 56.287 0.070 0.000 0.931 79 K CB -0.113 32.415 32.500 0.046 0.000 0.714 79 K HN 0.154 nan 8.250 nan 0.000 0.440 80 R N 0.298 120.850 120.500 0.088 0.000 2.066 80 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 80 R C 2.062 178.463 176.300 0.168 0.000 1.131 80 R CA 1.401 57.572 56.100 0.119 0.000 0.955 80 R CB -0.292 30.060 30.300 0.087 0.000 0.851 80 R HN 0.009 nan 8.270 nan 0.000 0.432 81 V N 1.497 121.485 119.914 0.123 0.000 2.343 81 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 81 V C 2.369 178.528 176.094 0.108 0.000 1.051 81 V CA 1.740 64.105 62.300 0.108 0.000 1.036 81 V CB -0.367 31.495 31.823 0.064 0.000 0.654 81 V HN 0.346 nan 8.190 nan 0.000 0.451 82 L N -0.932 120.355 121.223 0.107 0.000 2.141 82 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 82 L C 2.589 179.539 176.870 0.133 0.000 1.094 82 L CA 1.544 56.442 54.840 0.095 0.000 0.763 82 L CB -0.790 41.318 42.059 0.082 0.000 0.908 82 L HN 0.454 nan 8.230 nan 0.000 0.437 83 H N 0.463 119.587 119.070 0.090 0.000 2.326 83 H HA -0.168 4.388 4.556 -0.001 0.000 0.301 83 H C 1.603 177.015 175.328 0.141 0.000 1.081 83 H CA 1.876 57.981 56.048 0.096 0.000 1.334 83 H CB 0.264 30.077 29.762 0.086 0.000 1.385 83 H HN 0.300 nan 8.280 nan 0.000 0.504 84 D N 0.525 121.118 120.400 0.322 0.000 2.123 84 D HA -0.121 4.519 4.640 -0.001 0.000 0.196 84 D C 2.246 178.699 176.300 0.255 0.000 0.992 84 D CA 1.313 55.573 54.000 0.434 0.000 0.833 84 D CB -0.494 40.520 40.800 0.357 0.000 0.954 84 D HN 0.464 nan 8.370 nan 0.000 0.455 85 A N 0.218 123.106 122.820 0.112 0.000 1.902 85 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 85 A C 2.540 180.161 177.584 0.062 0.000 1.181 85 A CA 1.379 53.443 52.037 0.046 0.000 0.623 85 A CB -0.995 18.007 19.000 0.004 0.000 0.818 85 A HN 0.363 nan 8.150 nan 0.000 0.443 86 C N -1.207 118.130 119.300 0.061 0.000 2.413 86 C HA -0.081 4.378 4.460 -0.001 0.000 0.276 86 C C 2.764 177.840 174.990 0.144 0.000 1.248 86 C CA 1.170 60.276 59.018 0.146 0.000 1.742 86 C CB -1.266 26.515 27.740 0.069 0.000 2.017 86 C HN 0.471 nan 8.230 nan 0.000 0.481 87 V N -0.235 119.667 119.914 -0.020 0.000 2.307 87 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 87 V C 2.502 178.666 176.094 0.116 0.000 1.045 87 V CA 2.228 64.467 62.300 -0.103 0.000 1.024 87 V CB -0.933 30.647 31.823 -0.405 0.000 0.651 87 V HN 0.663 nan 8.190 nan 0.000 0.449 88 C N 0.928 120.387 119.300 0.264 0.000 2.413 88 C HA -0.105 4.355 4.460 -0.001 0.000 0.276 88 C C 2.956 178.065 174.990 0.198 0.000 1.248 88 C CA 0.881 60.035 59.018 0.227 0.000 1.742 88 C CB -1.735 26.095 27.740 0.150 0.000 2.017 88 C HN 0.706 nan 8.230 nan 0.000 0.481 89 G N -0.961 107.938 108.800 0.165 0.000 2.446 89 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 89 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 89 G C 1.406 176.452 174.900 0.243 0.000 1.168 89 G CA 0.701 45.883 45.100 0.137 0.000 0.771 89 G HN 0.699 nan 8.290 nan 0.000 0.551 90 W N 0.354 121.867 121.300 0.355 0.000 2.402 90 W HA 0.140 4.800 4.660 -0.001 0.000 0.286 90 W C 2.905 179.550 176.519 0.210 0.000 1.221 90 W CA 0.249 57.739 57.345 0.241 0.000 1.257 90 W CB -0.085 29.345 29.460 -0.050 0.000 1.120 90 W HN 0.128 nan 8.180 nan 0.000 0.551 91 M N -0.109 119.669 119.600 0.295 0.000 2.065 91 M HA -0.266 4.214 4.480 -0.001 0.000 0.259 91 M C 1.883 178.493 176.300 0.517 0.000 1.069 91 M CA 1.887 57.327 55.300 0.235 0.000 1.110 91 M CB -0.788 31.793 32.600 -0.031 0.000 1.328 91 M HN -0.012 nan 8.290 nan 0.000 0.405 92 I N -0.718 120.160 120.570 0.512 0.000 2.315 92 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 92 I C 2.279 178.657 176.117 0.434 0.000 1.117 92 I CA 0.908 62.498 61.300 0.483 0.000 1.404 92 I CB -0.800 37.410 38.000 0.349 0.000 1.071 92 I HN 0.275 nan 8.210 nan 0.000 0.419 93 E N 1.072 121.557 120.200 0.475 0.000 2.077 93 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 93 E C 2.196 179.139 176.600 0.571 0.000 0.989 93 E CA 1.467 58.179 56.400 0.519 0.000 0.800 93 E CB -0.336 29.683 29.700 0.531 0.000 0.746 93 E HN 0.512 nan 8.360 nan 0.000 0.452 94 F N 0.385 120.593 119.950 0.429 0.000 2.186 94 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 94 F C 2.389 178.313 175.800 0.206 0.000 1.090 94 F CA 0.304 58.504 58.000 0.334 0.000 1.307 94 F CB -0.121 39.081 39.000 0.337 0.000 1.019 94 F HN 0.034 nan 8.300 nan 0.000 0.489 95 L N 0.459 121.905 121.223 0.371 0.000 2.017 95 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 95 L C 2.468 179.169 176.870 -0.282 0.000 1.073 95 L CA 1.805 56.653 54.840 0.013 0.000 0.745 95 L CB -0.821 41.246 42.059 0.013 0.000 0.894 95 L HN 0.137 nan 8.230 nan 0.000 0.432 96 Q N -0.181 119.633 119.800 0.022 0.000 2.084 96 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 96 Q C 2.111 178.184 176.000 0.121 0.000 0.978 96 Q CA 2.186 58.083 55.803 0.155 0.000 0.844 96 Q CB -0.511 28.450 28.738 0.372 0.000 0.898 96 Q HN 0.559 nan 8.270 nan 0.000 0.426 97 A N -0.028 122.862 122.820 0.117 0.000 1.892 97 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 97 A C 2.050 179.650 177.584 0.026 0.000 1.188 97 A CA 2.059 54.126 52.037 0.049 0.000 0.631 97 A CB -1.325 17.652 19.000 -0.037 0.000 0.822 97 A HN 0.794 nan 8.150 nan 0.000 0.447 98 H N -1.882 117.141 119.070 -0.079 0.000 2.319 98 H HA -0.205 4.350 4.556 -0.001 0.000 0.299 98 H C 1.779 177.108 175.328 0.002 0.000 1.092 98 H CA 2.332 58.326 56.048 -0.090 0.000 1.302 98 H CB -0.418 29.256 29.762 -0.147 0.000 1.373 98 H HN 0.488 nan 8.280 nan 0.000 0.497 99 Y N -0.225 119.966 120.300 -0.182 0.000 2.181 99 Y HA -0.123 4.426 4.550 -0.001 0.000 0.288 99 Y C 2.425 178.239 175.900 -0.143 0.000 1.146 99 Y CA 0.794 58.732 58.100 -0.269 0.000 1.164 99 Y CB -0.789 37.546 38.460 -0.209 0.000 0.982 99 Y HN 0.250 nan 8.280 nan 0.000 0.515 100 L N -1.191 120.109 121.223 0.128 0.000 2.093 100 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 100 L C 2.466 179.390 176.870 0.091 0.000 1.085 100 L CA 0.980 55.892 54.840 0.120 0.000 0.755 100 L CB -1.355 40.787 42.059 0.138 0.000 0.904 100 L HN 0.028 nan 8.230 nan 0.000 0.435 101 V N -0.349 119.596 119.914 0.052 0.000 2.261 101 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 101 V C 2.506 178.631 176.094 0.051 0.000 1.047 101 V CA 1.620 63.975 62.300 0.092 0.000 1.015 101 V CB -0.409 31.435 31.823 0.036 0.000 0.642 101 V HN 0.458 nan 8.190 nan 0.000 0.446 102 E N -0.168 120.006 120.200 -0.043 0.000 2.107 102 E HA -0.225 4.125 4.350 -0.001 0.000 0.191 102 E C 1.936 178.499 176.600 -0.062 0.000 0.982 102 E CA 1.465 57.822 56.400 -0.072 0.000 0.809 102 E CB -0.357 29.262 29.700 -0.135 0.000 0.756 102 E HN 0.742 nan 8.360 nan 0.000 0.459 103 D N 1.217 121.601 120.400 -0.027 0.000 2.117 103 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 103 D C 1.452 177.755 176.300 0.005 0.000 0.987 103 D CA 1.262 55.261 54.000 -0.001 0.000 0.829 103 D CB 0.129 40.953 40.800 0.039 0.000 0.961 103 D HN -0.066 nan 8.370 nan 0.000 0.460 104 D N -0.167 120.258 120.400 0.041 0.000 2.144 104 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 104 D C 2.218 178.435 176.300 -0.139 0.000 0.984 104 D CA 0.609 54.662 54.000 0.088 0.000 0.834 104 D CB -0.196 40.765 40.800 0.269 0.000 0.955 104 D HN 0.408 nan 8.370 nan 0.000 0.465 105 I N 0.499 120.822 120.570 -0.411 0.000 2.179 105 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 105 I C 2.521 178.440 176.117 -0.331 0.000 1.088 105 I CA 0.982 61.837 61.300 -0.742 0.000 1.357 105 I CB -0.224 37.483 38.000 -0.489 0.000 1.051 105 I HN -0.035 nan 8.210 nan 0.000 0.409 106 M N -0.147 119.358 119.600 -0.159 0.000 2.175 106 M HA -0.181 4.299 4.480 -0.001 0.000 0.264 106 M C 1.073 177.359 176.300 -0.023 0.000 1.063 106 M CA 1.505 56.766 55.300 -0.066 0.000 1.119 106 M CB -0.432 32.150 32.600 -0.030 0.000 1.377 106 M HN 0.145 nan 8.290 nan 0.000 0.415 107 D N -0.199 120.194 120.400 -0.012 0.000 2.339 107 D HA 0.007 4.647 4.640 -0.001 0.000 0.217 107 D C 0.228 176.558 176.300 0.050 0.000 1.050 107 D CA 0.293 54.312 54.000 0.032 0.000 0.856 107 D CB -0.434 40.398 40.800 0.053 0.000 0.922 107 D HN 0.303 nan 8.370 nan 0.000 0.518 108 N N 0.015 118.741 118.700 0.043 0.000 2.735 108 N HA -0.204 4.536 4.740 -0.001 0.000 0.248 108 N C -1.018 174.603 175.510 0.186 0.000 1.083 108 N CA 0.432 53.557 53.050 0.126 0.000 0.703 108 N CB -1.089 37.448 38.487 0.083 0.000 1.005 108 N HN -0.111 nan 8.380 nan 0.000 0.550 109 S N -1.202 114.635 115.700 0.228 0.000 2.614 109 S HA 0.417 4.887 4.470 -0.001 0.000 0.265 109 S C 1.722 176.445 174.600 0.205 0.000 1.303 109 S CA -0.303 58.013 58.200 0.193 0.000 1.000 109 S CB 1.713 65.019 63.200 0.177 0.000 0.935 109 S HN 0.470 nan 8.310 nan 0.000 0.551 110 V N -1.186 118.784 119.914 0.094 0.000 3.013 110 V HA 0.285 4.404 4.120 -0.001 0.000 0.238 110 V C 0.722 176.815 176.094 -0.001 0.000 1.161 110 V CA 0.687 62.994 62.300 0.011 0.000 1.170 110 V CB -0.640 31.179 31.823 -0.008 0.000 0.917 110 V HN 0.858 nan 8.190 nan 0.000 0.478 111 T N -0.305 114.269 114.554 0.033 0.000 2.916 111 T HA 0.803 5.153 4.350 -0.001 0.000 0.292 111 T C -0.736 174.010 174.700 0.077 0.000 1.064 111 T CA -0.684 61.440 62.100 0.040 0.000 1.011 111 T CB 2.867 71.745 68.868 0.016 0.000 1.152 111 T HN 0.538 nan 8.240 nan 0.000 0.510 112 R N 0.026 120.579 120.500 0.089 0.000 2.515 112 R HA 0.527 4.867 4.340 -0.001 0.000 0.278 112 R C -0.414 175.936 176.300 0.084 0.000 1.107 112 R CA -0.549 55.611 56.100 0.100 0.000 0.945 112 R CB 0.774 31.160 30.300 0.143 0.000 1.219 112 R HN 0.837 nan 8.270 nan 0.000 0.434 113 R N 3.060 123.596 120.500 0.060 0.000 3.502 113 R HA -0.221 4.118 4.340 -0.001 0.000 0.266 113 R C 0.536 176.859 176.300 0.038 0.000 1.077 113 R CA 1.058 57.182 56.100 0.042 0.000 0.718 113 R CB -1.820 28.503 30.300 0.039 0.000 1.120 113 R HN 1.154 nan 8.270 nan 0.000 0.457 114 G N -0.426 108.394 108.800 0.033 0.000 2.160 114 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.251 114 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.251 114 G C -0.099 174.814 174.900 0.021 0.000 1.008 114 G CA 0.969 46.081 45.100 0.021 0.000 0.724 114 G HN 0.459 nan 8.290 nan 0.000 0.514 115 K N -0.490 119.933 120.400 0.038 0.000 2.480 115 K HA 0.607 4.926 4.320 -0.001 0.000 0.258 115 K C -2.927 173.688 176.600 0.026 0.000 0.990 115 K CA -2.472 53.832 56.287 0.028 0.000 0.857 115 K CB 2.102 34.657 32.500 0.092 0.000 1.384 115 K HN -0.083 nan 8.250 nan 0.000 0.446 116 P HA 0.031 nan 4.420 nan 0.000 0.269 116 P C -0.391 176.984 177.300 0.126 0.000 1.215 116 P CA -0.433 62.625 63.100 -0.070 0.000 0.780 116 P CB 0.365 31.893 31.700 -0.287 0.000 0.898 117 C N 1.918 121.277 119.300 0.099 0.000 2.741 117 C HA -0.041 4.418 4.460 -0.001 0.000 0.403 117 C C 2.135 177.331 174.990 0.343 0.000 1.282 117 C CA -0.240 58.916 59.018 0.229 0.000 2.053 117 C CB -0.890 26.994 27.740 0.240 0.000 2.731 117 C HN 0.752 nan 8.230 nan 0.000 0.680 118 W N 1.336 122.747 121.300 0.184 0.000 2.317 118 W HA -0.214 4.446 4.660 -0.000 0.000 0.318 118 W C 2.130 178.738 176.519 0.148 0.000 1.227 118 W CA 2.292 59.666 57.345 0.048 0.000 1.269 118 W CB -0.553 28.905 29.460 -0.003 0.000 1.155 118 W HN 0.978 nan 8.180 nan 0.000 0.484 119 Y N 0.873 121.216 120.300 0.071 0.000 2.639 119 Y HA 0.076 4.626 4.550 -0.001 0.000 0.297 119 Y C 1.924 177.803 175.900 -0.035 0.000 1.151 119 Y CA 0.993 59.075 58.100 -0.030 0.000 1.335 119 Y CB -1.099 37.400 38.460 0.065 0.000 0.994 119 Y HN -0.200 nan 8.280 nan 0.000 0.548 120 R N -0.040 120.135 120.500 -0.542 0.000 2.334 120 R HA 0.055 4.395 4.340 -0.001 0.000 0.216 120 R C -0.515 175.640 176.300 -0.242 0.000 0.905 120 R CA -0.026 55.781 56.100 -0.488 0.000 1.064 120 R CB -0.483 29.523 30.300 -0.489 0.000 1.046 120 R HN 0.428 nan 8.270 nan 0.000 0.508 121 H N 1.267 120.120 119.070 -0.361 0.000 2.848 121 H HA 0.041 4.597 4.556 -0.001 0.000 0.341 121 H C -1.348 173.826 175.328 -0.257 0.000 1.060 121 H CA -1.301 54.550 56.048 -0.328 0.000 1.444 121 H CB 0.649 30.095 29.762 -0.525 0.000 1.446 121 H HN -0.156 nan 8.280 nan 0.000 0.583 122 P HA -0.136 nan 4.420 nan 0.000 0.216 122 P C 0.783 178.046 177.300 -0.061 0.000 1.150 122 P CA 2.230 65.276 63.100 -0.090 0.000 0.843 122 P CB 0.165 31.818 31.700 -0.077 0.000 0.787 123 D N -1.289 119.084 120.400 -0.045 0.000 2.388 123 D HA 0.259 4.898 4.640 -0.001 0.000 0.221 123 D C 0.173 176.464 176.300 -0.015 0.000 1.133 123 D CA -0.066 53.925 54.000 -0.014 0.000 0.831 123 D CB -0.170 40.651 40.800 0.035 0.000 0.962 123 D HN -0.024 nan 8.370 nan 0.000 0.502 124 V N 2.297 122.144 119.914 -0.112 0.000 2.347 124 V HA 0.445 4.564 4.120 -0.001 0.000 0.280 124 V C 0.891 176.938 176.094 -0.078 0.000 1.021 124 V CA -0.575 61.637 62.300 -0.146 0.000 0.847 124 V CB 0.739 32.208 31.823 -0.590 0.000 0.990 124 V HN 0.515 nan 8.190 nan 0.000 0.444 125 T N 1.801 116.350 114.554 -0.009 0.000 2.898 125 T HA 0.219 4.569 4.350 -0.001 0.000 0.301 125 T C 1.266 176.005 174.700 0.063 0.000 1.049 125 T CA 0.115 62.226 62.100 0.018 0.000 1.095 125 T CB 1.708 70.586 68.868 0.016 0.000 0.976 125 T HN 0.314 nan 8.240 nan 0.000 0.539 126 V N 2.374 122.343 119.914 0.092 0.000 2.392 126 V HA -0.196 3.924 4.120 -0.001 0.000 0.249 126 V C 2.872 179.026 176.094 0.100 0.000 1.059 126 V CA 2.421 64.802 62.300 0.135 0.000 1.051 126 V CB -0.909 30.997 31.823 0.138 0.000 0.658 126 V HN 1.027 nan 8.190 nan 0.000 0.455 127 Q N -0.719 119.124 119.800 0.071 0.000 2.119 127 Q HA -0.234 4.106 4.340 -0.001 0.000 0.201 127 Q C 2.310 178.358 176.000 0.079 0.000 0.972 127 Q CA 2.430 58.269 55.803 0.059 0.000 0.847 127 Q CB -1.646 27.114 28.738 0.037 0.000 0.903 127 Q HN 0.656 nan 8.270 nan 0.000 0.433 128 C N 1.043 120.399 119.300 0.094 0.000 2.457 128 C HA 0.208 4.668 4.460 -0.001 0.000 0.278 128 C C 3.024 178.161 174.990 0.245 0.000 1.309 128 C CA 0.901 60.001 59.018 0.138 0.000 1.735 128 C CB -1.165 26.646 27.740 0.118 0.000 1.992 128 C HN 0.676 nan 8.230 nan 0.000 0.493 129 A N 0.813 123.795 122.820 0.269 0.000 1.903 129 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 129 A C 2.012 179.758 177.584 0.270 0.000 1.191 129 A CA 2.281 54.554 52.037 0.393 0.000 0.638 129 A CB -0.793 18.406 19.000 0.332 0.000 0.823 129 A HN 0.654 nan 8.150 nan 0.000 0.451 130 I N -0.638 120.028 120.570 0.159 0.000 2.163 130 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 130 I C 2.447 178.617 176.117 0.089 0.000 1.085 130 I CA 1.906 63.264 61.300 0.097 0.000 1.347 130 I CB -0.459 37.576 38.000 0.059 0.000 1.044 130 I HN 0.426 nan 8.210 nan 0.000 0.408 131 N N 0.718 119.470 118.700 0.087 0.000 2.171 131 N HA -0.174 4.566 4.740 -0.001 0.000 0.184 131 N C 1.438 176.959 175.510 0.020 0.000 1.021 131 N CA 1.262 54.341 53.050 0.047 0.000 0.854 131 N CB -0.018 38.494 38.487 0.043 0.000 0.994 131 N HN 0.177 nan 8.380 nan 0.000 0.426 132 D N -0.499 119.955 120.400 0.090 0.000 2.104 132 D HA -0.108 4.532 4.640 -0.001 0.000 0.194 132 D C 1.885 178.126 176.300 -0.099 0.000 0.994 132 D CA 1.440 55.451 54.000 0.019 0.000 0.830 132 D CB -0.966 39.950 40.800 0.192 0.000 0.959 132 D HN 0.426 nan 8.370 nan 0.000 0.452 133 G N 0.864 109.668 108.800 0.007 0.000 2.469 133 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.219 133 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.219 133 G C 1.684 176.688 174.900 0.174 0.000 1.150 133 G CA 0.848 45.978 45.100 0.050 0.000 0.763 133 G HN 0.301 nan 8.290 nan 0.000 0.561 134 L N 0.001 121.271 121.223 0.078 0.000 2.109 134 L HA 0.210 4.550 4.340 -0.001 0.000 0.207 134 L C 2.733 179.480 176.870 -0.206 0.000 1.086 134 L CA 0.860 55.699 54.840 -0.001 0.000 0.760 134 L CB -0.155 41.898 42.059 -0.010 0.000 0.910 134 L HN 0.194 nan 8.230 nan 0.000 0.437 135 L N -0.890 120.134 121.223 -0.331 0.000 2.042 135 L HA -0.280 4.060 4.340 -0.001 0.000 0.210 135 L C 2.494 178.812 176.870 -0.919 0.000 1.076 135 L CA 1.431 55.845 54.840 -0.710 0.000 0.749 135 L CB -0.656 40.894 42.059 -0.848 0.000 0.893 135 L HN 0.317 nan 8.230 nan 0.000 0.432 136 L N -0.215 120.678 121.223 -0.550 0.000 2.012 136 L HA -0.281 4.058 4.340 -0.001 0.000 0.210 136 L C 2.724 179.629 176.870 0.059 0.000 1.073 136 L CA 1.561 56.337 54.840 -0.107 0.000 0.748 136 L CB -0.509 41.548 42.059 -0.003 0.000 0.891 136 L HN 0.252 nan 8.230 nan 0.000 0.431 137 K N -0.359 119.940 120.400 -0.168 0.000 2.057 137 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 137 K C 2.276 178.855 176.600 -0.035 0.000 1.050 137 K CA 1.487 57.644 56.287 -0.218 0.000 0.935 137 K CB 0.031 32.086 32.500 -0.742 0.000 0.715 137 K HN 0.112 nan 8.250 nan 0.000 0.439 138 S N 0.224 115.853 115.700 -0.117 0.000 2.383 138 S HA -0.150 4.320 4.470 -0.001 0.000 0.229 138 S C 1.330 176.026 174.600 0.160 0.000 1.030 138 S CA 1.162 59.340 58.200 -0.037 0.000 1.002 138 S CB -0.281 62.827 63.200 -0.154 0.000 0.829 138 S HN 0.426 nan 8.310 nan 0.000 0.467 139 W N 2.111 123.450 121.300 0.065 0.000 2.374 139 W HA -0.080 4.579 4.660 -0.000 0.000 0.288 139 W C 2.832 179.343 176.519 -0.013 0.000 1.218 139 W CA 1.446 58.818 57.345 0.045 0.000 1.245 139 W CB -1.847 27.694 29.460 0.135 0.000 1.126 139 W HN 0.492 nan 8.180 nan 0.000 0.545 140 T N -3.117 111.592 114.554 0.258 0.000 2.788 140 T HA -0.271 4.079 4.350 -0.001 0.000 0.268 140 T C 1.813 176.525 174.700 0.020 0.000 1.044 140 T CA 1.823 63.979 62.100 0.094 0.000 1.139 140 T CB -0.820 68.172 68.868 0.208 0.000 0.867 140 T HN 0.251 nan 8.240 nan 0.000 0.454 141 H N 0.680 119.771 119.070 0.035 0.000 2.343 141 H HA 0.070 4.626 4.556 -0.000 0.000 0.303 141 H C 2.067 177.432 175.328 0.061 0.000 1.068 141 H CA 1.384 57.450 56.048 0.031 0.000 1.359 141 H CB -0.132 29.673 29.762 0.073 0.000 1.402 141 H HN 0.216 nan 8.280 nan 0.000 0.515 142 M N 0.982 120.715 119.600 0.223 0.000 2.117 142 M HA -0.173 4.306 4.480 -0.001 0.000 0.262 142 M C 2.717 179.102 176.300 0.142 0.000 1.065 142 M CA 1.377 56.812 55.300 0.224 0.000 1.114 142 M CB -1.018 31.776 32.600 0.322 0.000 1.361 142 M HN 0.500 nan 8.290 nan 0.000 0.408 143 M N -0.972 118.675 119.600 0.078 0.000 2.175 143 M HA 0.017 4.497 4.480 -0.001 0.000 0.264 143 M C 2.160 178.398 176.300 -0.103 0.000 1.063 143 M CA 1.934 57.244 55.300 0.015 0.000 1.119 143 M CB -0.800 31.740 32.600 -0.100 0.000 1.377 143 M HN 0.060 nan 8.290 nan 0.000 0.415 144 A N 0.824 123.539 122.820 -0.176 0.000 1.902 144 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 144 A C 2.194 179.689 177.584 -0.148 0.000 1.181 144 A CA 2.012 53.937 52.037 -0.187 0.000 0.623 144 A CB -0.675 18.289 19.000 -0.061 0.000 0.818 144 A HN 0.624 nan 8.150 nan 0.000 0.443 145 M N -1.553 117.935 119.600 -0.186 0.000 2.229 145 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 145 M C 1.903 178.108 176.300 -0.158 0.000 1.063 145 M CA 2.087 57.296 55.300 -0.152 0.000 1.114 145 M CB -0.364 32.138 32.600 -0.164 0.000 1.387 145 M HN 0.691 nan 8.290 nan 0.000 0.420 146 H N -1.101 117.742 119.070 -0.379 0.000 2.317 146 H HA -0.028 4.527 4.556 -0.000 0.000 0.304 146 H C 1.384 176.310 175.328 -0.670 0.000 1.067 146 H CA 2.208 57.861 56.048 -0.660 0.000 1.352 146 H CB -0.213 28.718 29.762 -1.385 0.000 1.398 146 H HN 0.356 nan 8.280 nan 0.000 0.510 147 F N -0.915 118.702 119.950 -0.556 0.000 2.367 147 F HA 0.023 4.550 4.527 -0.001 0.000 0.298 147 F C 0.980 176.575 175.800 -0.342 0.000 1.094 147 F CA 0.511 58.174 58.000 -0.561 0.000 1.409 147 F CB 0.111 38.713 39.000 -0.663 0.000 1.064 147 F HN 0.181 nan 8.300 nan 0.000 0.528 148 F N -0.937 119.008 119.950 -0.009 0.000 2.639 148 F HA 0.438 4.965 4.527 -0.001 0.000 0.302 148 F C 1.884 177.578 175.800 -0.178 0.000 1.097 148 F CA -0.605 57.348 58.000 -0.080 0.000 1.294 148 F CB -1.453 37.554 39.000 0.012 0.000 1.027 148 F HN -0.097 nan 8.300 nan 0.000 0.550 149 A N 0.056 122.843 122.820 -0.055 0.000 1.958 149 A HA -0.214 4.106 4.320 -0.001 0.000 0.221 149 A C 1.754 179.281 177.584 -0.095 0.000 1.178 149 A CA 2.354 54.335 52.037 -0.093 0.000 0.642 149 A CB -0.446 18.462 19.000 -0.153 0.000 0.816 149 A HN 0.242 nan 8.150 nan 0.000 0.453 150 D N -1.021 119.313 120.400 -0.111 0.000 2.369 150 D HA 0.068 4.708 4.640 -0.001 0.000 0.211 150 D C 0.090 176.286 176.300 -0.174 0.000 1.077 150 D CA -0.010 53.918 54.000 -0.120 0.000 0.842 150 D CB 0.076 40.814 40.800 -0.104 0.000 0.947 150 D HN 0.253 nan 8.370 nan 0.000 0.509 151 R N 1.407 121.742 120.500 -0.274 0.000 2.340 151 R HA 0.183 4.522 4.340 -0.001 0.000 0.300 151 R C -1.610 174.405 176.300 -0.476 0.000 1.069 151 R CA -1.449 54.319 56.100 -0.554 0.000 0.984 151 R CB 0.384 29.932 30.300 -1.254 0.000 1.003 151 R HN -0.097 nan 8.270 nan 0.000 0.459 152 P HA -0.132 nan 4.420 nan 0.000 0.219 152 P C 0.893 178.130 177.300 -0.104 0.000 1.146 152 P CA 1.085 64.084 63.100 -0.168 0.000 0.808 152 P CB -0.060 31.589 31.700 -0.085 0.000 0.779 153 F N -1.624 118.288 119.950 -0.063 0.000 2.748 153 F HA 0.125 4.652 4.527 -0.001 0.000 0.299 153 F C 1.641 177.398 175.800 -0.071 0.000 1.154 153 F CA -0.322 57.630 58.000 -0.079 0.000 1.446 153 F CB -1.694 37.232 39.000 -0.124 0.000 1.112 153 F HN -0.226 nan 8.300 nan 0.000 0.584 154 L N 1.444 122.676 121.223 0.015 0.000 1.991 154 L HA -0.291 4.049 4.340 -0.001 0.000 0.221 154 L C 2.434 179.385 176.870 0.135 0.000 1.079 154 L CA 2.170 57.069 54.840 0.099 0.000 0.778 154 L CB -1.241 40.820 42.059 0.003 0.000 0.893 154 L HN 0.343 nan 8.230 nan 0.000 0.437 155 Q N -1.231 118.623 119.800 0.091 0.000 2.084 155 Q HA -0.255 4.085 4.340 -0.001 0.000 0.202 155 Q C 2.002 178.069 176.000 0.112 0.000 0.978 155 Q CA 1.839 57.698 55.803 0.092 0.000 0.844 155 Q CB -0.280 28.497 28.738 0.065 0.000 0.898 155 Q HN 0.657 nan 8.270 nan 0.000 0.426 156 D N 0.358 120.828 120.400 0.116 0.000 2.097 156 D HA -0.173 4.467 4.640 -0.001 0.000 0.195 156 D C 1.761 178.134 176.300 0.121 0.000 0.989 156 D CA 0.679 54.743 54.000 0.106 0.000 0.827 156 D CB -0.063 40.794 40.800 0.094 0.000 0.966 156 D HN 0.093 nan 8.370 nan 0.000 0.456 157 L N 0.228 121.534 121.223 0.139 0.000 1.990 157 L HA -0.144 4.195 4.340 -0.001 0.000 0.213 157 L C 2.269 179.256 176.870 0.195 0.000 1.072 157 L CA 1.641 56.559 54.840 0.129 0.000 0.755 157 L CB -0.588 41.543 42.059 0.120 0.000 0.889 157 L HN 0.192 nan 8.230 nan 0.000 0.432 158 L N -1.410 119.926 121.223 0.187 0.000 2.046 158 L HA -0.284 4.056 4.340 -0.001 0.000 0.208 158 L C 2.842 179.856 176.870 0.240 0.000 1.077 158 L CA 1.427 56.398 54.840 0.218 0.000 0.747 158 L CB -0.876 41.290 42.059 0.178 0.000 0.896 158 L HN 0.572 nan 8.230 nan 0.000 0.432 159 C N 0.727 120.135 119.300 0.179 0.000 2.413 159 C HA -0.174 4.286 4.460 -0.001 0.000 0.276 159 C C 3.057 178.148 174.990 0.168 0.000 1.236 159 C CA 1.050 60.160 59.018 0.153 0.000 1.735 159 C CB -0.723 27.085 27.740 0.113 0.000 2.031 159 C HN 0.427 nan 8.230 nan 0.000 0.474 160 R N -1.025 119.580 120.500 0.175 0.000 2.075 160 R HA -0.057 4.283 4.340 -0.001 0.000 0.232 160 R C 2.160 178.588 176.300 0.214 0.000 1.126 160 R CA 1.723 57.924 56.100 0.167 0.000 0.963 160 R CB -0.754 29.632 30.300 0.143 0.000 0.858 160 R HN 0.622 nan 8.270 nan 0.000 0.435 161 F N 2.390 122.415 119.950 0.126 0.000 2.095 161 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 161 F C 2.015 177.912 175.800 0.161 0.000 1.104 161 F CA 1.558 59.649 58.000 0.152 0.000 1.232 161 F CB -0.189 38.906 39.000 0.158 0.000 0.987 161 F HN -0.014 nan 8.300 nan 0.000 0.475 162 N N 0.120 119.009 118.700 0.316 0.000 2.188 162 N HA -0.128 4.612 4.740 -0.001 0.000 0.184 162 N C 1.991 177.592 175.510 0.152 0.000 1.018 162 N CA 0.925 54.104 53.050 0.215 0.000 0.858 162 N CB -0.218 38.395 38.487 0.211 0.000 0.989 162 N HN 0.369 nan 8.380 nan 0.000 0.426 163 R N 0.562 121.149 120.500 0.145 0.000 2.096 163 R HA -0.035 4.305 4.340 -0.001 0.000 0.235 163 R C 2.142 178.498 176.300 0.094 0.000 1.127 163 R CA 0.801 56.986 56.100 0.143 0.000 0.968 163 R CB -0.245 30.120 30.300 0.108 0.000 0.861 163 R HN 0.054 nan 8.270 nan 0.000 0.440 164 V N 1.172 121.117 119.914 0.050 0.000 2.548 164 V HA -0.202 3.918 4.120 -0.001 0.000 0.249 164 V C 1.877 178.004 176.094 0.055 0.000 1.055 164 V CA 1.916 64.234 62.300 0.030 0.000 1.065 164 V CB -0.437 31.423 31.823 0.062 0.000 0.681 164 V HN 0.293 nan 8.190 nan 0.000 0.462 165 D N -0.559 119.860 120.400 0.031 0.000 2.097 165 D HA -0.253 4.386 4.640 -0.001 0.000 0.195 165 D C 2.035 178.444 176.300 0.182 0.000 0.989 165 D CA 1.478 55.548 54.000 0.117 0.000 0.827 165 D CB -0.226 40.612 40.800 0.063 0.000 0.966 165 D HN 0.456 nan 8.370 nan 0.000 0.456 166 Y N 1.073 121.389 120.300 0.027 0.000 2.200 166 Y HA -0.125 4.425 4.550 -0.001 0.000 0.290 166 Y C 2.313 178.210 175.900 -0.005 0.000 1.137 166 Y CA 1.952 60.060 58.100 0.013 0.000 1.163 166 Y CB -0.842 37.624 38.460 0.010 0.000 0.988 166 Y HN -0.035 nan 8.280 nan 0.000 0.518 167 T N -0.323 114.179 114.554 -0.087 0.000 2.665 167 T HA -0.217 4.133 4.350 -0.001 0.000 0.268 167 T C 1.769 176.464 174.700 -0.010 0.000 1.035 167 T CA 2.358 64.390 62.100 -0.112 0.000 1.151 167 T CB -0.659 68.095 68.868 -0.190 0.000 0.862 167 T HN 0.429 nan 8.240 nan 0.000 0.438 168 T N 1.853 116.404 114.554 -0.005 0.000 2.777 168 T HA 0.020 4.369 4.350 -0.001 0.000 0.266 168 T C 2.416 177.013 174.700 -0.171 0.000 1.040 168 T CA 1.092 63.143 62.100 -0.083 0.000 1.141 168 T CB -0.538 68.168 68.868 -0.271 0.000 0.868 168 T HN 0.442 nan 8.240 nan 0.000 0.444 169 A N 1.077 123.825 122.820 -0.119 0.000 1.933 169 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 169 A C 2.573 180.045 177.584 -0.187 0.000 1.175 169 A CA 1.239 53.218 52.037 -0.096 0.000 0.628 169 A CB -0.978 18.049 19.000 0.046 0.000 0.814 169 A HN 0.360 nan 8.150 nan 0.000 0.444 170 V N -0.022 119.711 119.914 -0.302 0.000 2.295 170 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 170 V C 2.837 178.537 176.094 -0.657 0.000 1.049 170 V CA 1.929 63.899 62.300 -0.550 0.000 1.024 170 V CB -1.554 29.856 31.823 -0.688 0.000 0.648 170 V HN 0.598 nan 8.190 nan 0.000 0.447 171 G N -0.887 107.749 108.800 -0.274 0.000 2.442 171 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.219 171 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.219 171 G C 1.534 176.412 174.900 -0.036 0.000 1.141 171 G CA 1.165 46.258 45.100 -0.011 0.000 0.763 171 G HN 0.512 nan 8.290 nan 0.000 0.554 172 Q N -0.281 119.459 119.800 -0.100 0.000 2.119 172 Q HA -0.014 4.326 4.340 -0.001 0.000 0.201 172 Q C 2.333 178.302 176.000 -0.051 0.000 0.972 172 Q CA 1.165 56.929 55.803 -0.064 0.000 0.847 172 Q CB -0.379 28.300 28.738 -0.099 0.000 0.903 172 Q HN 0.436 nan 8.270 nan 0.000 0.433 173 L N -0.602 120.537 121.223 -0.141 0.000 1.989 173 L HA -0.182 4.157 4.340 -0.001 0.000 0.211 173 L C 1.681 178.550 176.870 -0.003 0.000 1.071 173 L CA 1.875 56.644 54.840 -0.119 0.000 0.749 173 L CB -0.985 40.934 42.059 -0.233 0.000 0.890 173 L HN 0.249 nan 8.230 nan 0.000 0.431 174 Y N 0.418 120.705 120.300 -0.022 0.000 2.151 174 Y HA -0.280 4.270 4.550 -0.001 0.000 0.284 174 Y C 2.734 178.651 175.900 0.029 0.000 1.166 174 Y CA 1.429 59.524 58.100 -0.008 0.000 1.163 174 Y CB -1.308 37.128 38.460 -0.039 0.000 0.974 174 Y HN 0.474 nan 8.280 nan 0.000 0.511 175 D N -0.329 120.182 120.400 0.184 0.000 2.117 175 D HA -0.135 4.504 4.640 -0.001 0.000 0.198 175 D C 2.141 178.525 176.300 0.140 0.000 0.982 175 D CA 1.181 55.261 54.000 0.134 0.000 0.828 175 D CB 0.003 40.863 40.800 0.101 0.000 0.967 175 D HN 0.250 nan 8.370 nan 0.000 0.464 176 V N 0.631 120.627 119.914 0.135 0.000 3.129 176 V HA -0.066 4.054 4.120 -0.001 0.000 0.259 176 V C 1.903 178.158 176.094 0.269 0.000 1.116 176 V CA 1.941 64.338 62.300 0.162 0.000 1.127 176 V CB 0.097 31.983 31.823 0.106 0.000 0.742 176 V HN 0.428 nan 8.190 nan 0.000 0.474 177 T N -3.411 111.302 114.554 0.266 0.000 3.092 177 T HA 0.047 4.397 4.350 -0.001 0.000 0.258 177 T C 1.664 176.568 174.700 0.339 0.000 1.031 177 T CA 0.609 62.939 62.100 0.383 0.000 0.925 177 T CB 0.199 69.214 68.868 0.244 0.000 1.036 177 T HN 0.510 nan 8.240 nan 0.000 0.544 178 S N 2.374 118.218 115.700 0.240 0.000 2.453 178 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 178 S C 1.940 176.703 174.600 0.271 0.000 1.005 178 S CA 0.357 58.671 58.200 0.190 0.000 0.949 178 S CB -0.566 62.684 63.200 0.082 0.000 0.774 178 S HN 0.600 nan 8.310 nan 0.000 0.510 179 M N -0.677 119.010 119.600 0.144 0.000 2.431 179 M HA 0.466 4.946 4.480 -0.001 0.000 0.237 179 M C -1.031 175.022 176.300 -0.412 0.000 1.130 179 M CA -0.195 55.091 55.300 -0.023 0.000 1.002 179 M CB -1.411 31.107 32.600 -0.136 0.000 1.524 179 M HN 0.101 nan 8.290 nan 0.000 0.482 180 F N 1.824 121.836 119.950 0.102 0.000 2.458 180 F HA 0.401 4.928 4.527 -0.001 0.000 0.336 180 F C 0.338 176.163 175.800 0.040 0.000 1.114 180 F CA -1.399 56.626 58.000 0.041 0.000 0.987 180 F CB 0.751 39.776 39.000 0.042 0.000 1.130 180 F HN 0.006 nan 8.300 nan 0.000 0.458 181 D N 1.735 122.238 120.400 0.171 0.000 2.402 181 D HA -0.056 4.584 4.640 -0.001 0.000 0.268 181 D C 1.310 177.684 176.300 0.123 0.000 1.294 181 D CA 0.398 54.462 54.000 0.107 0.000 0.945 181 D CB 0.855 41.689 40.800 0.057 0.000 1.112 181 D HN 0.569 nan 8.370 nan 0.000 0.517 182 S N 3.558 119.326 115.700 0.114 0.000 2.419 182 S HA -0.195 4.275 4.470 -0.001 0.000 0.233 182 S C 1.471 176.108 174.600 0.063 0.000 1.016 182 S CA 0.410 58.667 58.200 0.096 0.000 0.974 182 S CB -0.129 63.125 63.200 0.089 0.000 0.786 182 S HN 0.488 nan 8.310 nan 0.000 0.492 183 N N 2.001 120.734 118.700 0.054 0.000 2.364 183 N HA -0.016 4.724 4.740 -0.001 0.000 0.183 183 N C 1.080 176.610 175.510 0.033 0.000 1.022 183 N CA 1.023 54.096 53.050 0.038 0.000 0.883 183 N CB -0.172 38.335 38.487 0.033 0.000 0.965 183 N HN 0.628 nan 8.380 nan 0.000 0.438 184 K N 0.153 120.577 120.400 0.040 0.000 2.387 184 K HA 0.226 4.545 4.320 -0.001 0.000 0.203 184 K C 0.086 176.697 176.600 0.018 0.000 1.030 184 K CA -0.246 56.059 56.287 0.030 0.000 1.099 184 K CB 0.720 33.242 32.500 0.037 0.000 0.863 184 K HN 0.063 nan 8.250 nan 0.000 0.529 185 L N 2.823 124.059 121.223 0.021 0.000 2.500 185 L HA 0.008 4.348 4.340 -0.001 0.000 0.272 185 L C -0.718 176.140 176.870 -0.021 0.000 1.149 185 L CA 0.524 55.359 54.840 -0.008 0.000 0.897 185 L CB 0.189 42.257 42.059 0.014 0.000 1.178 185 L HN 0.091 nan 8.230 nan 0.000 0.473 186 D N 5.865 126.238 120.400 -0.045 0.000 2.452 186 D HA 0.212 4.852 4.640 -0.001 0.000 0.226 186 D C -1.912 174.358 176.300 -0.050 0.000 1.366 186 D CA -1.190 52.789 54.000 -0.035 0.000 0.986 186 D CB 1.942 42.729 40.800 -0.022 0.000 1.420 186 D HN 0.083 nan 8.370 nan 0.000 0.583 187 P HA -0.106 nan 4.420 nan 0.000 0.216 187 P C 0.551 177.826 177.300 -0.041 0.000 1.154 187 P CA 1.024 64.095 63.100 -0.048 0.000 0.865 187 P CB 0.394 32.074 31.700 -0.033 0.000 0.789 188 D N -1.474 118.909 120.400 -0.030 0.000 2.363 188 D HA 0.030 4.670 4.640 -0.001 0.000 0.220 188 D C 0.226 176.512 176.300 -0.023 0.000 0.994 188 D CA 0.592 54.579 54.000 -0.023 0.000 0.890 188 D CB 0.180 40.971 40.800 -0.015 0.000 0.906 188 D HN 0.074 nan 8.370 nan 0.000 0.530 189 V N 0.294 120.190 119.914 -0.029 0.000 2.577 189 V HA 0.201 4.321 4.120 -0.001 0.000 0.303 189 V C 0.093 176.166 176.094 -0.035 0.000 1.042 189 V CA -0.983 61.303 62.300 -0.024 0.000 0.872 189 V CB 2.116 33.930 31.823 -0.015 0.000 0.998 189 V HN -0.141 nan 8.190 nan 0.000 0.423 190 S N 3.284 118.969 115.700 -0.025 0.000 2.564 190 S HA 0.507 4.977 4.470 -0.001 0.000 0.278 190 S C -0.453 174.144 174.600 -0.004 0.000 1.333 190 S CA -0.012 58.173 58.200 -0.025 0.000 1.048 190 S CB 0.945 64.141 63.200 -0.007 0.000 0.900 190 S HN 0.736 nan 8.310 nan 0.000 0.505 191 Q N 2.596 122.402 119.800 0.009 0.000 2.345 191 Q HA 0.589 4.928 4.340 -0.001 0.000 0.275 191 Q C -2.448 173.659 176.000 0.179 0.000 1.063 191 Q CA -1.441 54.406 55.803 0.073 0.000 0.819 191 Q CB 1.880 30.662 28.738 0.074 0.000 1.356 191 Q HN 0.494 nan 8.270 nan 0.000 0.418 192 P HA 0.310 nan 4.420 nan 0.000 0.282 192 P C -0.768 176.613 177.300 0.136 0.000 1.287 192 P CA -0.503 62.688 63.100 0.150 0.000 0.792 192 P CB 0.334 32.066 31.700 0.053 0.000 1.163 193 T N 0.188 114.717 114.554 -0.041 0.000 2.946 193 T HA 0.028 4.377 4.350 -0.001 0.000 0.312 193 T C 0.750 175.287 174.700 -0.273 0.000 1.066 193 T CA 0.360 62.284 62.100 -0.293 0.000 1.138 193 T CB -0.367 68.352 68.868 -0.247 0.000 1.014 193 T HN 0.542 nan 8.240 nan 0.000 0.544 194 T N 1.697 116.005 114.554 -0.411 0.000 2.939 194 T HA 0.074 4.424 4.350 -0.001 0.000 0.319 194 T C 1.511 175.837 174.700 -0.623 0.000 1.082 194 T CA 0.477 62.300 62.100 -0.463 0.000 1.133 194 T CB 0.172 68.710 68.868 -0.550 0.000 1.019 194 T HN 0.841 nan 8.240 nan 0.000 0.548 195 T N -0.009 114.331 114.554 -0.356 0.000 2.990 195 T HA 0.123 4.472 4.350 -0.001 0.000 0.250 195 T C 1.148 175.820 174.700 -0.046 0.000 1.041 195 T CA 0.508 62.498 62.100 -0.184 0.000 1.010 195 T CB 0.107 68.942 68.868 -0.054 0.000 1.003 195 T HN 0.706 nan 8.240 nan 0.000 0.499 196 D N 0.582 120.926 120.400 -0.093 0.000 2.392 196 D HA 0.073 4.713 4.640 -0.001 0.000 0.206 196 D C 0.624 177.018 176.300 0.156 0.000 1.046 196 D CA -0.552 53.483 54.000 0.058 0.000 0.865 196 D CB -0.867 39.949 40.800 0.027 0.000 0.969 196 D HN 0.349 nan 8.370 nan 0.000 0.509 197 F N -0.219 119.666 119.950 -0.108 0.000 3.100 197 F HA -0.289 4.237 4.527 -0.001 0.000 0.283 197 F C 1.763 177.557 175.800 -0.010 0.000 0.900 197 F CA 0.259 58.138 58.000 -0.202 0.000 1.010 197 F CB -1.838 36.927 39.000 -0.392 0.000 1.029 197 F HN 0.197 nan 8.300 nan 0.000 0.637 198 A N -0.406 122.489 122.820 0.126 0.000 2.070 198 A HA -0.147 4.173 4.320 -0.001 0.000 0.220 198 A C 1.999 179.675 177.584 0.154 0.000 1.159 198 A CA 1.773 53.880 52.037 0.117 0.000 0.656 198 A CB -0.288 18.753 19.000 0.068 0.000 0.800 198 A HN 0.648 nan 8.150 nan 0.000 0.453 199 E N -1.497 118.834 120.200 0.218 0.000 2.474 199 E HA 0.086 4.435 4.350 -0.001 0.000 0.195 199 E C -0.661 176.137 176.600 0.330 0.000 1.039 199 E CA -0.402 56.135 56.400 0.228 0.000 0.881 199 E CB 0.092 29.907 29.700 0.192 0.000 0.970 199 E HN 0.552 nan 8.360 nan 0.000 0.486 200 F N 2.621 122.647 119.950 0.126 0.000 2.651 200 F HA 0.025 4.552 4.527 -0.001 0.000 0.367 200 F C 0.929 176.751 175.800 0.038 0.000 1.225 200 F CA 0.064 58.136 58.000 0.121 0.000 1.310 200 F CB -0.661 38.447 39.000 0.179 0.000 1.724 200 F HN -0.195 nan 8.300 nan 0.000 0.662 201 T N -2.287 112.340 114.554 0.122 0.000 2.932 201 T HA 0.357 4.707 4.350 -0.001 0.000 0.289 201 T C 0.823 175.548 174.700 0.041 0.000 1.039 201 T CA -0.867 61.266 62.100 0.055 0.000 1.024 201 T CB 1.749 70.650 68.868 0.054 0.000 1.090 201 T HN 0.152 nan 8.240 nan 0.000 0.496 202 L N 1.714 122.947 121.223 0.017 0.000 2.131 202 L HA 0.052 4.391 4.340 -0.001 0.000 0.210 202 L C 2.691 179.634 176.870 0.122 0.000 1.092 202 L CA 2.185 57.063 54.840 0.064 0.000 0.759 202 L CB -1.105 40.966 42.059 0.020 0.000 0.903 202 L HN 0.933 nan 8.230 nan 0.000 0.435 203 S N -0.557 115.186 115.700 0.072 0.000 2.368 203 S HA -0.175 4.295 4.470 -0.001 0.000 0.225 203 S C 1.869 176.494 174.600 0.041 0.000 1.030 203 S CA 1.509 59.744 58.200 0.058 0.000 0.999 203 S CB -0.329 62.892 63.200 0.034 0.000 0.844 203 S HN 0.613 nan 8.310 nan 0.000 0.459 204 N N 0.076 118.796 118.700 0.033 0.000 2.188 204 N HA -0.055 4.685 4.740 -0.001 0.000 0.184 204 N C 1.437 176.955 175.510 0.013 0.000 1.018 204 N CA 1.250 54.296 53.050 -0.006 0.000 0.858 204 N CB -0.775 37.713 38.487 0.002 0.000 0.989 204 N HN 0.598 nan 8.380 nan 0.000 0.426 205 Y N 2.055 122.332 120.300 -0.038 0.000 2.128 205 Y HA -0.188 4.362 4.550 -0.001 0.000 0.284 205 Y C 1.999 177.932 175.900 0.055 0.000 1.154 205 Y CA 1.775 59.871 58.100 -0.007 0.000 1.149 205 Y CB -0.103 38.355 38.460 -0.004 0.000 0.976 205 Y HN -0.051 nan 8.280 nan 0.000 0.505 206 K N -0.296 120.138 120.400 0.057 0.000 2.147 206 K HA -0.197 4.122 4.320 -0.001 0.000 0.205 206 K C 2.366 178.959 176.600 -0.013 0.000 1.049 206 K CA 1.499 57.797 56.287 0.018 0.000 0.936 206 K CB -0.194 32.379 32.500 0.121 0.000 0.722 206 K HN 0.280 nan 8.250 nan 0.000 0.446 207 R N 1.182 121.686 120.500 0.005 0.000 2.073 207 R HA -0.028 4.312 4.340 -0.001 0.000 0.229 207 R C 2.182 178.570 176.300 0.146 0.000 1.120 207 R CA 0.970 57.120 56.100 0.084 0.000 0.967 207 R CB -0.173 30.078 30.300 -0.082 0.000 0.862 207 R HN 0.094 nan 8.270 nan 0.000 0.436 208 I N 0.383 120.951 120.570 -0.004 0.000 2.151 208 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 208 I C 2.280 178.456 176.117 0.098 0.000 1.080 208 I CA 1.330 62.685 61.300 0.092 0.000 1.339 208 I CB -0.174 37.815 38.000 -0.019 0.000 1.039 208 I HN 0.089 nan 8.210 nan 0.000 0.409 209 V N 0.645 120.498 119.914 -0.102 0.000 2.488 209 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 209 V C 2.501 178.615 176.094 0.032 0.000 1.046 209 V CA 1.716 63.947 62.300 -0.113 0.000 1.053 209 V CB -0.453 31.102 31.823 -0.447 0.000 0.679 209 V HN 0.408 nan 8.190 nan 0.000 0.458 210 K N -0.832 119.595 120.400 0.045 0.000 2.032 210 K HA -0.240 4.079 4.320 -0.001 0.000 0.209 210 K C 2.101 178.735 176.600 0.057 0.000 1.048 210 K CA 2.238 58.519 56.287 -0.010 0.000 0.927 210 K CB -0.329 32.142 32.500 -0.048 0.000 0.712 210 K HN 0.500 nan 8.250 nan 0.000 0.441 211 Y N 0.934 121.380 120.300 0.243 0.000 2.176 211 Y HA -0.094 4.456 4.550 -0.001 0.000 0.291 211 Y C 2.353 178.370 175.900 0.196 0.000 1.122 211 Y CA 1.795 60.058 58.100 0.272 0.000 1.128 211 Y CB -0.046 38.551 38.460 0.229 0.000 1.005 211 Y HN 0.154 nan 8.280 nan 0.000 0.509 212 K N -1.506 119.068 120.400 0.290 0.000 2.288 212 K HA -0.005 4.314 4.320 -0.001 0.000 0.201 212 K C 1.101 177.874 176.600 0.287 0.000 1.048 212 K CA 1.901 58.299 56.287 0.185 0.000 0.956 212 K CB -0.173 32.399 32.500 0.120 0.000 0.746 212 K HN 0.107 nan 8.250 nan 0.000 0.461 213 T N -0.327 114.382 114.554 0.258 0.000 3.174 213 T HA 0.259 4.609 4.350 -0.001 0.000 0.252 213 T C 1.898 176.638 174.700 0.067 0.000 0.984 213 T CA 0.258 62.481 62.100 0.204 0.000 1.113 213 T CB 0.067 69.063 68.868 0.214 0.000 1.088 213 T HN 0.274 nan 8.240 nan 0.000 0.442 214 A N 0.599 123.460 122.820 0.069 0.000 1.933 214 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 214 A C 1.949 179.501 177.584 -0.054 0.000 1.175 214 A CA 1.498 53.526 52.037 -0.015 0.000 0.628 214 A CB -0.968 17.935 19.000 -0.161 0.000 0.814 214 A HN 0.518 nan 8.150 nan 0.000 0.444 215 Y N -0.983 119.341 120.300 0.039 0.000 2.114 215 Y HA -0.244 4.305 4.550 -0.001 0.000 0.284 215 Y C 2.457 178.418 175.900 0.103 0.000 1.143 215 Y CA 2.126 60.258 58.100 0.053 0.000 1.135 215 Y CB -0.843 37.636 38.460 0.031 0.000 0.980 215 Y HN 0.642 nan 8.280 nan 0.000 0.499 216 Y N -1.767 118.647 120.300 0.191 0.000 2.475 216 Y HA 0.043 4.592 4.550 -0.000 0.000 0.289 216 Y C 1.885 177.819 175.900 0.057 0.000 1.121 216 Y CA 1.251 59.433 58.100 0.136 0.000 1.257 216 Y CB -0.891 37.696 38.460 0.212 0.000 1.026 216 Y HN -0.103 nan 8.280 nan 0.000 0.555 217 T N -0.667 113.519 114.554 -0.614 0.000 2.976 217 T HA 0.037 4.386 4.350 -0.001 0.000 0.257 217 T C 0.824 175.091 174.700 -0.721 0.000 1.051 217 T CA 1.425 63.053 62.100 -0.787 0.000 1.141 217 T CB -0.237 68.091 68.868 -0.900 0.000 0.881 217 T HN 0.420 nan 8.240 nan 0.000 0.461 218 Y N -0.351 119.805 120.300 -0.240 0.000 2.576 218 Y HA 0.381 4.931 4.550 -0.001 0.000 0.282 218 Y C 1.845 177.701 175.900 -0.073 0.000 1.139 218 Y CA -0.336 57.671 58.100 -0.154 0.000 1.265 218 Y CB -0.364 38.005 38.460 -0.150 0.000 1.376 218 Y HN -0.017 nan 8.280 nan 0.000 0.511 219 L N 0.050 121.319 121.223 0.076 0.000 2.027 219 L HA -0.134 4.206 4.340 -0.001 0.000 0.206 219 L C 2.159 179.094 176.870 0.109 0.000 1.074 219 L CA 1.509 56.401 54.840 0.087 0.000 0.745 219 L CB -1.069 41.040 42.059 0.083 0.000 0.898 219 L HN 0.286 nan 8.230 nan 0.000 0.433 220 L N 0.228 121.522 121.223 0.118 0.000 2.012 220 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 220 L C -0.577 176.359 176.870 0.109 0.000 1.073 220 L CA 2.036 56.956 54.840 0.134 0.000 0.748 220 L CB -1.796 40.359 42.059 0.161 0.000 0.891 220 L HN 0.184 nan 8.230 nan 0.000 0.431 221 P HA -0.139 nan 4.420 nan 0.000 0.217 221 P C 2.089 179.417 177.300 0.047 0.000 1.150 221 P CA 1.465 64.582 63.100 0.028 0.000 0.832 221 P CB -0.024 31.639 31.700 -0.061 0.000 0.787 222 L N -1.270 120.000 121.223 0.079 0.000 2.017 222 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 222 L C 2.425 179.387 176.870 0.153 0.000 1.073 222 L CA 1.356 56.306 54.840 0.183 0.000 0.745 222 L CB -1.310 40.908 42.059 0.266 0.000 0.894 222 L HN -0.156 nan 8.230 nan 0.000 0.432 223 V N -0.363 119.612 119.914 0.101 0.000 2.343 223 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 223 V C 2.484 178.576 176.094 -0.004 0.000 1.051 223 V CA 1.866 64.190 62.300 0.040 0.000 1.036 223 V CB -0.360 31.501 31.823 0.064 0.000 0.654 223 V HN 0.392 nan 8.190 nan 0.000 0.451 224 M N -0.113 119.501 119.600 0.023 0.000 2.175 224 M HA -0.065 4.415 4.480 -0.001 0.000 0.264 224 M C 2.247 178.490 176.300 -0.095 0.000 1.063 224 M CA 1.912 57.193 55.300 -0.031 0.000 1.119 224 M CB -0.767 31.864 32.600 0.053 0.000 1.377 224 M HN 0.492 nan 8.290 nan 0.000 0.415 225 G N 0.459 109.239 108.800 -0.034 0.000 2.418 225 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 225 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 225 G C 1.471 176.331 174.900 -0.067 0.000 1.158 225 G CA 0.562 45.641 45.100 -0.035 0.000 0.771 225 G HN 0.340 nan 8.290 nan 0.000 0.545 226 L N 0.015 121.195 121.223 -0.072 0.000 2.046 226 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 226 L C 2.845 179.610 176.870 -0.176 0.000 1.077 226 L CA 0.635 55.392 54.840 -0.137 0.000 0.747 226 L CB -0.363 41.575 42.059 -0.203 0.000 0.896 226 L HN 0.191 nan 8.230 nan 0.000 0.432 227 I N -0.118 120.317 120.570 -0.226 0.000 2.142 227 I HA -0.258 3.912 4.170 -0.001 0.000 0.240 227 I C 2.529 178.304 176.117 -0.570 0.000 1.078 227 I CA 1.668 62.750 61.300 -0.363 0.000 1.343 227 I CB -0.361 37.393 38.000 -0.410 0.000 1.046 227 I HN 0.198 nan 8.210 nan 0.000 0.405 228 V N -1.283 118.265 119.914 -0.610 0.000 2.759 228 V HA -0.131 3.989 4.120 -0.001 0.000 0.256 228 V C 2.093 178.075 176.094 -0.185 0.000 1.080 228 V CA 1.872 63.835 62.300 -0.561 0.000 1.101 228 V CB -0.856 30.745 31.823 -0.370 0.000 0.698 228 V HN 0.523 nan 8.190 nan 0.000 0.477 229 S N -0.137 115.478 115.700 -0.141 0.000 2.556 229 S HA 0.166 4.636 4.470 -0.001 0.000 0.216 229 S C 0.632 175.204 174.600 -0.047 0.000 0.970 229 S CA 0.286 58.452 58.200 -0.057 0.000 0.912 229 S CB -0.677 62.500 63.200 -0.038 0.000 0.790 229 S HN 0.827 nan 8.310 nan 0.000 0.504 230 E N 0.068 120.224 120.200 -0.073 0.000 2.297 230 E HA -0.233 4.116 4.350 -0.001 0.000 0.228 230 E C 0.379 176.949 176.600 -0.050 0.000 1.213 230 E CA 0.469 56.846 56.400 -0.037 0.000 0.712 230 E CB -2.076 27.639 29.700 0.026 0.000 1.202 230 E HN 0.748 nan 8.360 nan 0.000 0.376 231 A N -0.025 122.743 122.820 -0.086 0.000 2.571 231 A HA 0.294 4.613 4.320 -0.001 0.000 0.274 231 A C 1.416 178.914 177.584 -0.143 0.000 1.196 231 A CA 0.023 52.000 52.037 -0.100 0.000 0.957 231 A CB 0.285 19.225 19.000 -0.100 0.000 1.150 231 A HN 0.190 nan 8.150 nan 0.000 0.539 232 L N 1.386 122.531 121.223 -0.131 0.000 2.013 232 L HA -0.039 4.301 4.340 -0.001 0.000 0.212 232 L C -0.607 176.181 176.870 -0.137 0.000 1.073 232 L CA 2.996 57.748 54.840 -0.147 0.000 0.753 232 L CB -0.790 41.207 42.059 -0.103 0.000 0.890 232 L HN 0.283 nan 8.230 nan 0.000 0.432 233 P HA -0.064 nan 4.420 nan 0.000 0.237 233 P C 1.163 178.411 177.300 -0.086 0.000 1.178 233 P CA 1.339 64.394 63.100 -0.075 0.000 0.766 233 P CB -0.568 31.104 31.700 -0.046 0.000 0.876 234 T N -3.246 111.243 114.554 -0.109 0.000 3.163 234 T HA 0.091 4.440 4.350 -0.001 0.000 0.260 234 T C 0.603 175.235 174.700 -0.114 0.000 1.156 234 T CA 0.003 62.045 62.100 -0.097 0.000 1.072 234 T CB -0.596 68.218 68.868 -0.091 0.000 0.937 234 T HN -0.126 nan 8.240 nan 0.000 0.528 235 V N 1.495 121.317 119.914 -0.153 0.000 2.709 235 V HA 0.337 4.456 4.120 -0.001 0.000 0.308 235 V C -0.802 175.234 176.094 -0.097 0.000 1.062 235 V CA -1.253 60.941 62.300 -0.178 0.000 0.901 235 V CB 1.939 33.491 31.823 -0.452 0.000 1.003 235 V HN 0.316 nan 8.190 nan 0.000 0.425 236 D N 4.315 124.692 120.400 -0.038 0.000 2.349 236 D HA 0.025 4.664 4.640 -0.001 0.000 0.266 236 D C 0.668 176.964 176.300 -0.007 0.000 1.293 236 D CA -0.067 53.924 54.000 -0.015 0.000 0.926 236 D CB 1.352 42.153 40.800 0.003 0.000 1.090 236 D HN 0.491 nan 8.370 nan 0.000 0.502 237 M N 3.893 123.484 119.600 -0.015 0.000 2.349 237 M HA 0.135 4.614 4.480 -0.001 0.000 0.266 237 M C 1.767 178.075 176.300 0.014 0.000 1.076 237 M CA 1.109 56.407 55.300 -0.004 0.000 1.126 237 M CB -0.322 32.273 32.600 -0.008 0.000 1.392 237 M HN 0.390 nan 8.290 nan 0.000 0.440 238 G N -0.706 108.098 108.800 0.008 0.000 2.421 238 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.216 238 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.216 238 G C 1.384 176.283 174.900 -0.002 0.000 1.171 238 G CA 1.105 46.208 45.100 0.005 0.000 0.775 238 G HN 0.371 nan 8.290 nan 0.000 0.543 239 V N 0.954 120.868 119.914 -0.000 0.000 2.270 239 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 239 V C 3.157 179.253 176.094 0.002 0.000 1.043 239 V CA 2.374 64.669 62.300 -0.009 0.000 1.014 239 V CB -1.050 30.772 31.823 -0.002 0.000 0.645 239 V HN 0.381 nan 8.190 nan 0.000 0.447 240 T N -0.212 114.374 114.554 0.054 0.000 2.635 240 T HA -0.257 4.093 4.350 -0.001 0.000 0.267 240 T C 1.811 176.535 174.700 0.040 0.000 1.040 240 T CA 1.964 64.128 62.100 0.107 0.000 1.156 240 T CB -0.339 68.643 68.868 0.189 0.000 0.863 240 T HN 0.586 nan 8.240 nan 0.000 0.430 241 E N 0.777 120.988 120.200 0.019 0.000 2.085 241 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 241 E C 2.388 178.942 176.600 -0.076 0.000 0.994 241 E CA 1.110 57.496 56.400 -0.023 0.000 0.801 241 E CB -0.172 29.530 29.700 0.004 0.000 0.743 241 E HN 0.611 nan 8.360 nan 0.000 0.453 242 E N 0.756 120.919 120.200 -0.063 0.000 2.038 242 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 242 E C 2.293 178.814 176.600 -0.131 0.000 1.000 242 E CA 0.852 57.198 56.400 -0.091 0.000 0.803 242 E CB -0.146 29.507 29.700 -0.079 0.000 0.750 242 E HN 0.190 nan 8.360 nan 0.000 0.448 243 L N 0.496 121.642 121.223 -0.128 0.000 1.990 243 L HA -0.281 4.059 4.340 -0.001 0.000 0.213 243 L C 2.558 179.318 176.870 -0.183 0.000 1.072 243 L CA 1.460 56.193 54.840 -0.178 0.000 0.755 243 L CB -0.437 41.531 42.059 -0.151 0.000 0.889 243 L HN 0.173 nan 8.230 nan 0.000 0.432 244 A N -0.967 121.782 122.820 -0.118 0.000 1.933 244 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 244 A C 2.246 179.711 177.584 -0.198 0.000 1.175 244 A CA 1.668 53.647 52.037 -0.097 0.000 0.628 244 A CB -0.359 18.617 19.000 -0.040 0.000 0.814 244 A HN 0.330 nan 8.150 nan 0.000 0.444 245 M N -1.305 118.162 119.600 -0.223 0.000 2.175 245 M HA -0.024 4.455 4.480 -0.001 0.000 0.264 245 M C 2.141 178.341 176.300 -0.166 0.000 1.063 245 M CA 1.100 56.261 55.300 -0.230 0.000 1.119 245 M CB -1.368 31.105 32.600 -0.213 0.000 1.377 245 M HN 0.437 nan 8.290 nan 0.000 0.415 246 L N 0.530 121.646 121.223 -0.180 0.000 2.005 246 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 246 L C 2.380 179.143 176.870 -0.178 0.000 1.072 246 L CA 1.657 56.396 54.840 -0.169 0.000 0.744 246 L CB -0.521 41.393 42.059 -0.241 0.000 0.895 246 L HN 0.196 nan 8.230 nan 0.000 0.433 247 M N -1.122 118.289 119.600 -0.314 0.000 2.080 247 M HA -0.173 4.307 4.480 -0.001 0.000 0.260 247 M C 2.186 178.156 176.300 -0.549 0.000 1.068 247 M CA 1.888 56.952 55.300 -0.394 0.000 1.109 247 M CB -1.289 30.934 32.600 -0.628 0.000 1.342 247 M HN 0.476 nan 8.290 nan 0.000 0.405 248 G N -0.132 108.310 108.800 -0.596 0.000 2.418 248 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 248 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 248 G C 1.358 176.299 174.900 0.069 0.000 1.158 248 G CA 1.050 46.022 45.100 -0.213 0.000 0.771 248 G HN 0.571 nan 8.290 nan 0.000 0.545 249 E N -0.625 119.613 120.200 0.064 0.000 2.031 249 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 249 E C 2.083 178.874 176.600 0.318 0.000 0.994 249 E CA 1.075 57.584 56.400 0.181 0.000 0.800 249 E CB -0.351 29.471 29.700 0.203 0.000 0.752 249 E HN 0.481 nan 8.360 nan 0.000 0.447 250 Y N 0.454 120.879 120.300 0.209 0.000 2.097 250 Y HA -0.304 4.245 4.550 -0.000 0.000 0.282 250 Y C 2.019 178.076 175.900 0.262 0.000 1.152 250 Y CA 2.187 60.452 58.100 0.275 0.000 1.136 250 Y CB -0.862 37.717 38.460 0.199 0.000 0.975 250 Y HN 0.186 nan 8.280 nan 0.000 0.498 251 F N 1.076 121.055 119.950 0.049 0.000 2.087 251 F HA -0.348 4.179 4.527 -0.001 0.000 0.299 251 F C 2.539 178.347 175.800 0.013 0.000 1.100 251 F CA 2.527 60.533 58.000 0.010 0.000 1.226 251 F CB -0.646 38.489 39.000 0.225 0.000 0.983 251 F HN 0.226 nan 8.300 nan 0.000 0.479 252 Q N 0.202 120.139 119.800 0.228 0.000 2.119 252 Q HA -0.106 4.234 4.340 -0.001 0.000 0.201 252 Q C 2.138 178.201 176.000 0.105 0.000 0.972 252 Q CA 1.905 57.801 55.803 0.155 0.000 0.847 252 Q CB -0.697 28.168 28.738 0.211 0.000 0.903 252 Q HN 0.352 nan 8.270 nan 0.000 0.433 253 V N 0.779 120.759 119.914 0.109 0.000 2.287 253 V HA -0.336 3.783 4.120 -0.001 0.000 0.248 253 V C 2.290 178.281 176.094 -0.172 0.000 1.053 253 V CA 2.275 64.542 62.300 -0.055 0.000 1.027 253 V CB -0.602 31.010 31.823 -0.352 0.000 0.646 253 V HN 0.479 nan 8.190 nan 0.000 0.447 254 Q N -0.506 119.143 119.800 -0.252 0.000 2.030 254 Q HA -0.306 4.034 4.340 -0.001 0.000 0.204 254 Q C 2.129 177.947 176.000 -0.303 0.000 0.986 254 Q CA 2.216 57.811 55.803 -0.348 0.000 0.843 254 Q CB -0.344 28.097 28.738 -0.495 0.000 0.904 254 Q HN 0.726 nan 8.270 nan 0.000 0.420 255 D N 0.374 120.584 120.400 -0.317 0.000 2.133 255 D HA -0.193 4.446 4.640 -0.001 0.000 0.195 255 D C 1.294 177.542 176.300 -0.087 0.000 0.997 255 D CA 1.476 55.340 54.000 -0.227 0.000 0.840 255 D CB 0.018 40.702 40.800 -0.192 0.000 0.947 255 D HN 0.139 nan 8.370 nan 0.000 0.452 256 D N -0.671 119.717 120.400 -0.019 0.000 2.097 256 D HA -0.108 4.531 4.640 -0.001 0.000 0.195 256 D C 2.278 178.592 176.300 0.023 0.000 0.989 256 D CA 0.633 54.667 54.000 0.057 0.000 0.827 256 D CB -0.395 40.500 40.800 0.157 0.000 0.966 256 D HN 0.149 nan 8.370 nan 0.000 0.456 257 V N 0.891 120.781 119.914 -0.040 0.000 2.295 257 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 257 V C 2.495 178.596 176.094 0.011 0.000 1.049 257 V CA 1.392 63.677 62.300 -0.025 0.000 1.024 257 V CB -0.402 31.237 31.823 -0.307 0.000 0.648 257 V HN 0.222 nan 8.190 nan 0.000 0.447 258 M N -0.364 119.187 119.600 -0.082 0.000 2.149 258 M HA -0.241 4.239 4.480 -0.001 0.000 0.261 258 M C 2.017 178.296 176.300 -0.036 0.000 1.064 258 M CA 2.259 57.526 55.300 -0.056 0.000 1.102 258 M CB -0.727 31.810 32.600 -0.105 0.000 1.369 258 M HN 0.362 nan 8.290 nan 0.000 0.408 259 D N -0.377 120.000 120.400 -0.038 0.000 2.158 259 D HA -0.215 4.425 4.640 -0.001 0.000 0.197 259 D C 2.037 178.292 176.300 -0.076 0.000 0.995 259 D CA 1.358 55.338 54.000 -0.032 0.000 0.846 259 D CB 0.089 40.890 40.800 0.002 0.000 0.941 259 D HN 0.424 nan 8.370 nan 0.000 0.456 260 C N -1.430 117.788 119.300 -0.137 0.000 2.507 260 C HA 0.170 4.629 4.460 -0.001 0.000 0.280 260 C C 1.725 176.391 174.990 -0.540 0.000 1.345 260 C CA -0.003 58.784 59.018 -0.386 0.000 1.736 260 C CB -1.086 26.316 27.740 -0.563 0.000 2.060 260 C HN 0.323 nan 8.230 nan 0.000 0.498 261 F N 0.295 120.240 119.950 -0.009 0.000 2.728 261 F HA 0.281 4.808 4.527 -0.000 0.000 0.314 261 F C 0.972 176.749 175.800 -0.039 0.000 1.094 261 F CA 0.135 58.122 58.000 -0.022 0.000 1.217 261 F CB -0.208 38.769 39.000 -0.039 0.000 1.056 261 F HN -0.081 nan 8.300 nan 0.000 0.577 262 T N 4.163 118.765 114.554 0.081 0.000 2.733 262 T HA 0.268 4.618 4.350 -0.001 0.000 0.294 262 T C -2.436 172.270 174.700 0.011 0.000 0.956 262 T CA -1.510 60.609 62.100 0.031 0.000 0.987 262 T CB 0.954 69.818 68.868 -0.007 0.000 0.920 262 T HN -0.242 nan 8.240 nan 0.000 0.470 263 P HA 0.034 nan 4.420 nan 0.000 0.261 263 P C -2.069 175.228 177.300 -0.004 0.000 1.165 263 P CA -1.029 62.073 63.100 0.003 0.000 0.759 263 P CB 0.138 31.841 31.700 0.006 0.000 0.772 264 P HA -0.183 nan 4.420 nan 0.000 0.219 264 P C 1.616 178.914 177.300 -0.004 0.000 1.146 264 P CA 2.056 65.152 63.100 -0.007 0.000 0.808 264 P CB -0.329 31.366 31.700 -0.008 0.000 0.779 265 E N 0.628 120.825 120.200 -0.004 0.000 2.097 265 E HA -0.272 4.077 4.350 -0.001 0.000 0.196 265 E C 2.116 178.714 176.600 -0.003 0.000 1.000 265 E CA 1.826 58.224 56.400 -0.003 0.000 0.804 265 E CB -1.263 28.435 29.700 -0.003 0.000 0.740 265 E HN 0.264 nan 8.360 nan 0.000 0.454 266 R N -1.282 119.215 120.500 -0.006 0.000 2.140 266 R HA 0.144 4.484 4.340 -0.001 0.000 0.213 266 R C 2.351 178.644 176.300 -0.011 0.000 1.059 266 R CA 0.713 56.808 56.100 -0.009 0.000 1.000 266 R CB -0.173 30.120 30.300 -0.012 0.000 0.910 266 R HN 0.373 nan 8.270 nan 0.000 0.455 267 L N 0.017 121.233 121.223 -0.011 0.000 2.109 267 L HA 0.146 4.485 4.340 -0.001 0.000 0.207 267 L C 1.343 178.212 176.870 -0.002 0.000 1.086 267 L CA 2.261 57.093 54.840 -0.013 0.000 0.760 267 L CB -0.314 41.736 42.059 -0.014 0.000 0.910 267 L HN 0.507 nan 8.230 nan 0.000 0.437 268 G N -0.760 108.041 108.800 0.003 0.000 2.159 268 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.256 268 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.256 268 G C 0.341 175.252 174.900 0.020 0.000 0.977 268 G CA 0.612 45.719 45.100 0.011 0.000 0.652 268 G HN 0.588 nan 8.290 nan 0.000 0.531 269 K N -1.046 119.363 120.400 0.017 0.000 2.527 269 K HA 0.720 5.039 4.320 -0.001 0.000 0.260 269 K C -0.977 175.632 176.600 0.014 0.000 0.937 269 K CA -1.091 55.211 56.287 0.025 0.000 0.826 269 K CB 2.378 34.903 32.500 0.040 0.000 1.359 269 K HN 0.187 nan 8.250 nan 0.000 0.434 270 V N 1.973 121.897 119.914 0.016 0.000 2.432 270 V HA 0.329 4.449 4.120 -0.001 0.000 0.275 270 V C 0.753 176.851 176.094 0.007 0.000 1.043 270 V CA -0.096 62.206 62.300 0.004 0.000 0.925 270 V CB 1.237 33.061 31.823 0.001 0.000 0.985 270 V HN 0.897 nan 8.190 nan 0.000 0.466 271 G N 2.852 111.647 108.800 -0.009 0.000 2.398 271 G HA2 0.372 4.331 3.960 -0.001 0.000 0.246 271 G HA3 0.372 4.331 3.960 -0.001 0.000 0.246 271 G C 0.763 175.656 174.900 -0.011 0.000 1.289 271 G CA 0.471 45.565 45.100 -0.010 0.000 0.869 271 G HN 0.917 nan 8.290 nan 0.000 0.543 272 T N -1.483 113.074 114.554 0.004 0.000 3.043 272 T HA 0.131 4.481 4.350 -0.001 0.000 0.272 272 T C 1.026 175.718 174.700 -0.013 0.000 0.990 272 T CA 0.181 62.279 62.100 -0.003 0.000 0.897 272 T CB 0.430 69.312 68.868 0.023 0.000 1.111 272 T HN 0.290 nan 8.240 nan 0.000 0.529 273 D N 2.230 122.637 120.400 0.011 0.000 2.104 273 D HA -0.004 4.636 4.640 -0.001 0.000 0.194 273 D C 1.909 178.181 176.300 -0.046 0.000 0.994 273 D CA 1.017 55.046 54.000 0.048 0.000 0.830 273 D CB -0.208 40.665 40.800 0.121 0.000 0.959 273 D HN 0.417 nan 8.370 nan 0.000 0.452 274 I N 0.566 121.066 120.570 -0.116 0.000 2.127 274 I HA -0.321 3.848 4.170 -0.001 0.000 0.241 274 I C 2.357 178.151 176.117 -0.537 0.000 1.075 274 I CA 1.239 62.285 61.300 -0.423 0.000 1.334 274 I CB -0.221 37.638 38.000 -0.235 0.000 1.040 274 I HN -0.071 nan 8.210 nan 0.000 0.405 275 Q N 0.518 120.154 119.800 -0.274 0.000 2.135 275 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 275 Q C 1.436 177.333 176.000 -0.172 0.000 0.981 275 Q CA 1.435 57.114 55.803 -0.205 0.000 0.856 275 Q CB -0.226 28.445 28.738 -0.113 0.000 0.902 275 Q HN 0.424 nan 8.270 nan 0.000 0.425 276 D N -0.817 119.508 120.400 -0.124 0.000 2.340 276 D HA 0.226 4.865 4.640 -0.001 0.000 0.220 276 D C -0.101 176.175 176.300 -0.039 0.000 1.039 276 D CA 0.716 54.686 54.000 -0.050 0.000 0.866 276 D CB 0.102 40.908 40.800 0.011 0.000 0.913 276 D HN 0.226 nan 8.370 nan 0.000 0.523 277 A N 0.630 123.357 122.820 -0.155 0.000 2.791 277 A HA -0.236 4.083 4.320 -0.001 0.000 0.292 277 A C 0.287 178.153 177.584 0.469 0.000 1.487 277 A CA 0.524 52.570 52.037 0.014 0.000 0.760 277 A CB -1.674 17.384 19.000 0.098 0.000 1.031 277 A HN 0.038 nan 8.150 nan 0.000 0.503 278 K N -0.446 120.175 120.400 0.368 0.000 2.270 278 K HA 0.224 4.544 4.320 -0.001 0.000 0.276 278 K C 0.663 177.500 176.600 0.395 0.000 1.023 278 K CA 0.053 56.549 56.287 0.348 0.000 0.955 278 K CB 0.964 33.596 32.500 0.220 0.000 0.975 278 K HN 0.825 nan 8.250 nan 0.000 0.471 279 C N 4.461 123.753 119.300 -0.015 0.000 3.031 279 C HA 0.060 4.520 4.460 -0.001 0.000 0.489 279 C C 1.038 176.013 174.990 -0.025 0.000 1.020 279 C CA -0.360 58.314 59.018 -0.574 0.000 1.104 279 C CB -2.423 24.836 27.740 -0.802 0.000 1.470 279 C HN 0.679 nan 8.230 nan 0.000 0.583 280 S N 2.972 118.735 115.700 0.105 0.000 2.632 280 S HA 0.196 4.666 4.470 -0.001 0.000 0.267 280 S C 0.657 175.158 174.600 -0.164 0.000 1.276 280 S CA -0.499 57.795 58.200 0.156 0.000 0.998 280 S CB 0.423 63.742 63.200 0.198 0.000 0.953 280 S HN 0.899 nan 8.310 nan 0.000 0.547 281 W N 2.056 123.006 121.300 -0.584 0.000 2.338 281 W HA -0.100 4.559 4.660 -0.001 0.000 0.304 281 W C 1.663 177.885 176.519 -0.495 0.000 1.212 281 W CA 1.400 58.181 57.345 -0.941 0.000 1.264 281 W CB -0.521 28.488 29.460 -0.752 0.000 1.142 281 W HN 0.721 nan 8.180 nan 0.000 0.512 282 L N 0.362 121.453 121.223 -0.220 0.000 2.012 282 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 282 L C 2.744 179.243 176.870 -0.619 0.000 1.073 282 L CA 1.707 56.226 54.840 -0.536 0.000 0.748 282 L CB -1.388 40.287 42.059 -0.640 0.000 0.891 282 L HN 0.117 nan 8.230 nan 0.000 0.431 283 A N -0.155 122.493 122.820 -0.287 0.000 1.873 283 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 283 A C 2.335 179.803 177.584 -0.194 0.000 1.186 283 A CA 1.837 53.815 52.037 -0.098 0.000 0.616 283 A CB -0.944 18.168 19.000 0.187 0.000 0.823 283 A HN 0.324 nan 8.150 nan 0.000 0.442 284 V N -2.446 117.314 119.914 -0.257 0.000 2.358 284 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 284 V C 2.159 178.012 176.094 -0.402 0.000 1.047 284 V CA 2.771 64.911 62.300 -0.266 0.000 1.035 284 V CB -1.818 29.840 31.823 -0.275 0.000 0.658 284 V HN 0.416 nan 8.190 nan 0.000 0.452 285 T N 0.692 114.838 114.554 -0.679 0.000 2.708 285 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 285 T C 1.552 175.996 174.700 -0.427 0.000 1.037 285 T CA 2.153 63.819 62.100 -0.724 0.000 1.146 285 T CB -0.546 67.507 68.868 -1.359 0.000 0.865 285 T HN 0.622 nan 8.240 nan 0.000 0.435 286 F N 1.811 121.466 119.950 -0.492 0.000 2.069 286 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 286 F C 1.945 177.538 175.800 -0.345 0.000 1.113 286 F CA 1.279 59.083 58.000 -0.326 0.000 1.214 286 F CB -0.499 38.391 39.000 -0.184 0.000 0.978 286 F HN 0.028 nan 8.300 nan 0.000 0.474 287 L N -0.001 121.008 121.223 -0.357 0.000 2.131 287 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 287 L C 2.755 179.410 176.870 -0.359 0.000 1.092 287 L CA 1.009 55.587 54.840 -0.436 0.000 0.759 287 L CB -1.080 40.782 42.059 -0.329 0.000 0.903 287 L HN 0.316 nan 8.230 nan 0.000 0.435 288 A N 0.883 123.524 122.820 -0.297 0.000 1.969 288 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 288 A C 2.291 179.734 177.584 -0.235 0.000 1.169 288 A CA 1.828 53.730 52.037 -0.224 0.000 0.635 288 A CB -0.242 18.641 19.000 -0.195 0.000 0.810 288 A HN 0.544 nan 8.150 nan 0.000 0.445 289 K N -1.278 118.939 120.400 -0.305 0.000 2.354 289 K HA 0.506 4.825 4.320 -0.001 0.000 0.194 289 K C 0.760 177.162 176.600 -0.331 0.000 1.045 289 K CA 0.489 56.616 56.287 -0.266 0.000 1.026 289 K CB -0.108 32.258 32.500 -0.223 0.000 0.866 289 K HN 0.230 nan 8.250 nan 0.000 0.530 290 A N 2.310 124.807 122.820 -0.537 0.000 2.445 290 A HA 0.245 4.565 4.320 -0.001 0.000 0.242 290 A C 0.388 177.769 177.584 -0.339 0.000 1.075 290 A CA -0.068 51.598 52.037 -0.617 0.000 0.777 290 A CB 0.258 18.521 19.000 -1.230 0.000 1.013 290 A HN 0.524 nan 8.150 nan 0.000 0.493 291 S N 1.677 117.237 115.700 -0.233 0.000 2.600 291 S HA 0.184 4.654 4.470 -0.001 0.000 0.265 291 S C 1.188 175.720 174.600 -0.113 0.000 1.325 291 S CA 0.139 58.259 58.200 -0.134 0.000 1.002 291 S CB 0.912 64.063 63.200 -0.080 0.000 0.921 291 S HN 0.709 nan 8.310 nan 0.000 0.554 292 S N 1.455 117.112 115.700 -0.072 0.000 2.374 292 S HA -0.153 4.316 4.470 -0.001 0.000 0.227 292 S C 2.232 176.822 174.600 -0.017 0.000 1.037 292 S CA 1.464 59.638 58.200 -0.043 0.000 1.024 292 S CB -1.138 62.046 63.200 -0.027 0.000 0.861 292 S HN 0.913 nan 8.310 nan 0.000 0.456 293 A N 1.044 123.858 122.820 -0.010 0.000 1.898 293 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 293 A C 2.096 179.708 177.584 0.046 0.000 1.181 293 A CA 1.437 53.483 52.037 0.015 0.000 0.620 293 A CB -0.623 18.384 19.000 0.012 0.000 0.819 293 A HN 0.556 nan 8.150 nan 0.000 0.442 294 Q N -0.552 119.276 119.800 0.047 0.000 2.084 294 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 294 Q C 2.133 178.280 176.000 0.246 0.000 0.978 294 Q CA 1.590 57.487 55.803 0.157 0.000 0.844 294 Q CB -0.351 28.453 28.738 0.109 0.000 0.898 294 Q HN 0.480 nan 8.270 nan 0.000 0.426 295 V N 0.870 120.832 119.914 0.080 0.000 2.343 295 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 295 V C 2.200 178.385 176.094 0.152 0.000 1.051 295 V CA 1.868 64.224 62.300 0.093 0.000 1.036 295 V CB -0.834 30.961 31.823 -0.046 0.000 0.654 295 V HN 0.409 nan 8.190 nan 0.000 0.451 296 A N -1.109 121.770 122.820 0.097 0.000 2.015 296 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 296 A C 2.254 179.890 177.584 0.087 0.000 1.163 296 A CA 1.694 53.782 52.037 0.084 0.000 0.646 296 A CB -0.374 18.657 19.000 0.051 0.000 0.806 296 A HN 0.607 nan 8.150 nan 0.000 0.448 297 E N -1.354 118.909 120.200 0.104 0.000 2.112 297 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 297 E C 1.687 178.319 176.600 0.054 0.000 0.979 297 E CA 0.834 57.276 56.400 0.070 0.000 0.814 297 E CB -0.174 29.568 29.700 0.071 0.000 0.762 297 E HN 0.657 nan 8.360 nan 0.000 0.460 298 F N 1.937 121.851 119.950 -0.060 0.000 2.102 298 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 298 F C 2.031 177.734 175.800 -0.161 0.000 1.105 298 F CA 1.595 59.485 58.000 -0.184 0.000 1.239 298 F CB 0.058 38.947 39.000 -0.185 0.000 0.991 298 F HN -0.165 nan 8.300 nan 0.000 0.474 299 K N 0.150 120.589 120.400 0.066 0.000 2.103 299 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 299 K C 2.169 178.775 176.600 0.010 0.000 1.048 299 K CA 1.179 57.499 56.287 0.053 0.000 0.930 299 K CB -0.490 32.120 32.500 0.184 0.000 0.716 299 K HN 0.384 nan 8.250 nan 0.000 0.444 300 A N 1.123 123.935 122.820 -0.013 0.000 2.119 300 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 300 A C 1.457 178.996 177.584 -0.074 0.000 1.153 300 A CA 1.125 53.147 52.037 -0.025 0.000 0.692 300 A CB -0.041 18.951 19.000 -0.013 0.000 0.799 300 A HN 0.257 nan 8.150 nan 0.000 0.458 301 N N -2.622 115.989 118.700 -0.148 0.000 2.239 301 N HA 0.092 4.832 4.740 -0.001 0.000 0.208 301 N C -0.592 174.775 175.510 -0.238 0.000 1.200 301 N CA -0.099 52.843 53.050 -0.180 0.000 0.895 301 N CB 0.357 38.735 38.487 -0.181 0.000 1.085 301 N HN 0.449 nan 8.380 nan 0.000 0.500 302 Y N 1.555 121.531 120.300 -0.540 0.000 2.336 302 Y HA 0.349 4.899 4.550 -0.000 0.000 0.331 302 Y C 1.476 177.236 175.900 -0.234 0.000 1.211 302 Y CA 1.002 58.760 58.100 -0.569 0.000 1.346 302 Y CB 0.715 38.500 38.460 -1.125 0.000 1.271 302 Y HN 0.338 nan 8.280 nan 0.000 0.538 303 G N 2.611 111.076 108.800 -0.558 0.000 2.176 303 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.252 303 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.252 303 G C -0.129 174.657 174.900 -0.190 0.000 1.024 303 G CA 0.397 45.309 45.100 -0.315 0.000 0.755 303 G HN 0.799 nan 8.290 nan 0.000 0.507 304 S N -1.307 114.271 115.700 -0.203 0.000 2.513 304 S HA 0.681 5.150 4.470 -0.001 0.000 0.299 304 S C 1.517 176.040 174.600 -0.129 0.000 1.087 304 S CA 0.656 58.776 58.200 -0.133 0.000 1.012 304 S CB 1.433 64.566 63.200 -0.113 0.000 1.044 304 S HN 1.179 nan 8.310 nan 0.000 0.485 305 G N 1.865 110.611 108.800 -0.090 0.000 2.484 305 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.218 305 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.218 305 G C 0.437 175.295 174.900 -0.071 0.000 1.130 305 G CA 0.126 45.181 45.100 -0.075 0.000 0.784 305 G HN 0.765 nan 8.290 nan 0.000 0.543 306 D N 0.782 121.140 120.400 -0.070 0.000 2.520 306 D HA 0.043 4.683 4.640 -0.001 0.000 0.243 306 D C 1.469 177.727 176.300 -0.071 0.000 1.160 306 D CA 0.144 54.107 54.000 -0.062 0.000 0.877 306 D CB 0.863 41.628 40.800 -0.059 0.000 1.150 306 D HN 0.024 nan 8.370 nan 0.000 0.494 307 S N 3.056 118.721 115.700 -0.060 0.000 2.442 307 S HA -0.201 4.268 4.470 -0.001 0.000 0.236 307 S C 1.479 176.040 174.600 -0.065 0.000 1.007 307 S CA 1.116 59.279 58.200 -0.061 0.000 0.965 307 S CB -0.009 63.163 63.200 -0.047 0.000 0.773 307 S HN 0.663 nan 8.310 nan 0.000 0.504 308 E N 1.718 121.881 120.200 -0.060 0.000 2.112 308 E HA -0.004 4.345 4.350 -0.001 0.000 0.190 308 E C 1.831 178.385 176.600 -0.077 0.000 0.979 308 E CA 1.160 57.524 56.400 -0.059 0.000 0.814 308 E CB -0.063 29.608 29.700 -0.047 0.000 0.762 308 E HN 0.343 nan 8.360 nan 0.000 0.460 309 K N 0.188 120.535 120.400 -0.088 0.000 2.057 309 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 309 K C 2.244 178.755 176.600 -0.148 0.000 1.050 309 K CA 1.560 57.779 56.287 -0.113 0.000 0.935 309 K CB -0.364 32.069 32.500 -0.113 0.000 0.715 309 K HN 0.258 nan 8.250 nan 0.000 0.439 310 V N -0.827 119.001 119.914 -0.143 0.000 2.427 310 V HA -0.126 3.994 4.120 -0.001 0.000 0.248 310 V C 2.225 178.226 176.094 -0.156 0.000 1.051 310 V CA 1.821 64.024 62.300 -0.163 0.000 1.048 310 V CB -0.828 30.909 31.823 -0.143 0.000 0.666 310 V HN 0.204 nan 8.190 nan 0.000 0.456 311 A N 0.479 123.227 122.820 -0.120 0.000 1.969 311 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 311 A C 2.327 179.845 177.584 -0.110 0.000 1.169 311 A CA 2.395 54.373 52.037 -0.099 0.000 0.635 311 A CB -1.248 17.713 19.000 -0.066 0.000 0.810 311 A HN 0.583 nan 8.150 nan 0.000 0.445 312 T N -0.195 114.285 114.554 -0.123 0.000 2.708 312 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 312 T C 1.889 176.461 174.700 -0.213 0.000 1.037 312 T CA 1.661 63.682 62.100 -0.131 0.000 1.146 312 T CB -0.459 68.339 68.868 -0.117 0.000 0.865 312 T HN 0.168 nan 8.240 nan 0.000 0.435 313 V N 1.357 121.094 119.914 -0.296 0.000 2.392 313 V HA -0.192 3.928 4.120 -0.001 0.000 0.249 313 V C 2.636 178.323 176.094 -0.677 0.000 1.059 313 V CA 1.628 63.615 62.300 -0.522 0.000 1.051 313 V CB -0.603 30.963 31.823 -0.429 0.000 0.658 313 V HN 0.363 nan 8.190 nan 0.000 0.455 314 R N -0.432 119.858 120.500 -0.350 0.000 2.073 314 R HA -0.168 4.172 4.340 -0.001 0.000 0.234 314 R C 2.600 178.906 176.300 0.010 0.000 1.134 314 R CA 1.817 57.821 56.100 -0.160 0.000 0.952 314 R CB -0.358 29.871 30.300 -0.117 0.000 0.850 314 R HN 0.423 nan 8.270 nan 0.000 0.433 315 R N 0.880 121.357 120.500 -0.039 0.000 2.091 315 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 315 R C 2.242 178.557 176.300 0.026 0.000 1.136 315 R CA 1.377 57.488 56.100 0.019 0.000 0.959 315 R CB -0.291 30.005 30.300 -0.007 0.000 0.856 315 R HN 0.177 nan 8.270 nan 0.000 0.437 316 L N -0.215 120.953 121.223 -0.091 0.000 2.083 316 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 316 L C 2.309 179.237 176.870 0.096 0.000 1.083 316 L CA 1.119 55.922 54.840 -0.062 0.000 0.752 316 L CB -0.565 41.306 42.059 -0.313 0.000 0.899 316 L HN 0.218 nan 8.230 nan 0.000 0.433 317 Y N 0.320 120.611 120.300 -0.015 0.000 2.181 317 Y HA -0.233 4.316 4.550 -0.001 0.000 0.288 317 Y C 2.601 178.617 175.900 0.194 0.000 1.146 317 Y CA 0.966 59.145 58.100 0.132 0.000 1.164 317 Y CB -0.726 37.883 38.460 0.249 0.000 0.982 317 Y HN 0.241 nan 8.280 nan 0.000 0.515 318 E N -0.027 120.380 120.200 0.345 0.000 2.047 318 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 318 E C 2.115 178.798 176.600 0.139 0.000 0.987 318 E CA 1.283 57.791 56.400 0.180 0.000 0.799 318 E CB -0.113 29.679 29.700 0.154 0.000 0.752 318 E HN 0.495 nan 8.360 nan 0.000 0.449 319 E N -0.056 120.235 120.200 0.151 0.000 2.118 319 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 319 E C 1.592 178.274 176.600 0.136 0.000 0.992 319 E CA 0.978 57.454 56.400 0.126 0.000 0.804 319 E CB -0.060 29.717 29.700 0.128 0.000 0.741 319 E HN 0.204 nan 8.360 nan 0.000 0.458 320 A N 1.112 124.056 122.820 0.207 0.000 2.278 320 A HA -0.022 4.298 4.320 -0.001 0.000 0.212 320 A C 0.262 177.913 177.584 0.111 0.000 1.213 320 A CA 0.526 52.666 52.037 0.171 0.000 0.840 320 A CB -0.008 19.170 19.000 0.297 0.000 0.866 320 A HN 0.282 nan 8.150 nan 0.000 0.489 321 D N -1.241 119.221 120.400 0.104 0.000 2.746 321 D HA -0.162 4.477 4.640 -0.001 0.000 0.241 321 D C 0.428 176.780 176.300 0.086 0.000 1.140 321 D CA 0.713 54.757 54.000 0.072 0.000 0.707 321 D CB -1.612 39.218 40.800 0.050 0.000 1.034 321 D HN 0.439 nan 8.370 nan 0.000 0.423 322 L N 0.032 121.319 121.223 0.107 0.000 2.240 322 L HA -0.072 4.267 4.340 -0.001 0.000 0.211 322 L C 2.377 179.368 176.870 0.202 0.000 1.106 322 L CA 0.442 55.362 54.840 0.134 0.000 0.793 322 L CB -0.311 41.810 42.059 0.104 0.000 0.927 322 L HN 0.240 nan 8.230 nan 0.000 0.446 323 Q N 0.139 119.983 119.800 0.074 0.000 2.167 323 Q HA -0.080 4.260 4.340 -0.001 0.000 0.202 323 Q C 2.252 178.337 176.000 0.142 0.000 0.970 323 Q CA 1.478 57.314 55.803 0.054 0.000 0.855 323 Q CB -0.477 28.200 28.738 -0.102 0.000 0.911 323 Q HN 0.514 nan 8.270 nan 0.000 0.438 324 G N 1.300 110.169 108.800 0.114 0.000 2.402 324 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 324 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 324 G C 0.940 175.937 174.900 0.162 0.000 1.162 324 G CA 0.856 46.023 45.100 0.112 0.000 0.777 324 G HN 0.274 nan 8.290 nan 0.000 0.539 325 D N -0.594 119.935 120.400 0.215 0.000 2.144 325 D HA -0.114 4.526 4.640 -0.001 0.000 0.199 325 D C 1.900 178.451 176.300 0.418 0.000 0.984 325 D CA 0.719 54.894 54.000 0.291 0.000 0.834 325 D CB -0.380 40.584 40.800 0.272 0.000 0.955 325 D HN 0.411 nan 8.370 nan 0.000 0.465 326 Y N 1.575 122.076 120.300 0.335 0.000 2.145 326 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 326 Y C 2.196 178.176 175.900 0.133 0.000 1.145 326 Y CA 1.147 59.324 58.100 0.127 0.000 1.148 326 Y CB -0.359 38.077 38.460 -0.041 0.000 0.981 326 Y HN -0.206 nan 8.280 nan 0.000 0.507 327 V N 0.643 120.621 119.914 0.107 0.000 2.324 327 V HA -0.385 3.735 4.120 -0.001 0.000 0.250 327 V C 2.647 178.727 176.094 -0.023 0.000 1.060 327 V CA 2.039 64.346 62.300 0.012 0.000 1.042 327 V CB -1.610 30.262 31.823 0.081 0.000 0.650 327 V HN 0.598 nan 8.190 nan 0.000 0.450 328 A N -1.233 121.616 122.820 0.048 0.000 1.929 328 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 328 A C 2.136 179.749 177.584 0.049 0.000 1.176 328 A CA 1.678 53.746 52.037 0.052 0.000 0.628 328 A CB -0.689 18.363 19.000 0.086 0.000 0.816 328 A HN 0.636 nan 8.150 nan 0.000 0.444 329 Y N 0.839 121.115 120.300 -0.040 0.000 2.097 329 Y HA -0.255 4.295 4.550 -0.001 0.000 0.282 329 Y C 2.293 178.121 175.900 -0.120 0.000 1.152 329 Y CA 2.373 60.440 58.100 -0.055 0.000 1.136 329 Y CB -0.544 37.881 38.460 -0.058 0.000 0.975 329 Y HN 0.503 nan 8.280 nan 0.000 0.498 330 E N 0.092 120.077 120.200 -0.358 0.000 2.097 330 E HA -0.271 4.078 4.350 -0.001 0.000 0.196 330 E C 2.243 178.736 176.600 -0.179 0.000 1.000 330 E CA 1.398 57.615 56.400 -0.306 0.000 0.804 330 E CB -0.415 29.128 29.700 -0.262 0.000 0.740 330 E HN 0.585 nan 8.360 nan 0.000 0.454 331 A N 1.114 123.871 122.820 -0.105 0.000 1.902 331 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 331 A C 2.425 179.932 177.584 -0.128 0.000 1.181 331 A CA 1.850 53.853 52.037 -0.057 0.000 0.623 331 A CB -0.843 18.143 19.000 -0.023 0.000 0.818 331 A HN 0.438 nan 8.150 nan 0.000 0.443 332 A N -0.574 122.152 122.820 -0.157 0.000 1.902 332 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 332 A C 2.242 179.666 177.584 -0.267 0.000 1.181 332 A CA 1.818 53.753 52.037 -0.171 0.000 0.623 332 A CB -0.935 17.999 19.000 -0.112 0.000 0.818 332 A HN 0.379 nan 8.150 nan 0.000 0.443 333 V N -0.142 119.526 119.914 -0.411 0.000 2.295 333 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 333 V C 3.077 178.886 176.094 -0.475 0.000 1.049 333 V CA 1.977 63.983 62.300 -0.490 0.000 1.024 333 V CB -1.270 30.153 31.823 -0.667 0.000 0.648 333 V HN 0.617 nan 8.190 nan 0.000 0.447 334 A N -0.158 122.451 122.820 -0.351 0.000 1.940 334 A HA -0.285 4.035 4.320 -0.001 0.000 0.219 334 A C 2.179 179.548 177.584 -0.357 0.000 1.176 334 A CA 2.212 54.054 52.037 -0.324 0.000 0.631 334 A CB -0.508 18.343 19.000 -0.249 0.000 0.814 334 A HN 0.581 nan 8.150 nan 0.000 0.446 335 E N 0.087 120.125 120.200 -0.270 0.000 2.072 335 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 335 E C 2.137 178.587 176.600 -0.249 0.000 0.985 335 E CA 1.828 58.096 56.400 -0.220 0.000 0.801 335 E CB -0.341 29.266 29.700 -0.156 0.000 0.750 335 E HN 0.727 nan 8.360 nan 0.000 0.452 336 Q N -0.519 119.114 119.800 -0.278 0.000 2.079 336 Q HA -0.075 4.265 4.340 -0.001 0.000 0.200 336 Q C 2.299 178.092 176.000 -0.345 0.000 0.974 336 Q CA 1.407 57.051 55.803 -0.266 0.000 0.840 336 Q CB 0.035 28.627 28.738 -0.244 0.000 0.898 336 Q HN 0.183 nan 8.270 nan 0.000 0.430 337 V N 1.532 121.137 119.914 -0.515 0.000 2.255 337 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 337 V C 2.214 177.996 176.094 -0.520 0.000 1.051 337 V CA 1.689 63.580 62.300 -0.682 0.000 1.018 337 V CB -0.458 30.574 31.823 -1.319 0.000 0.641 337 V HN 0.289 nan 8.190 nan 0.000 0.445 338 K N -0.143 119.989 120.400 -0.447 0.000 2.063 338 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 338 K C 2.104 178.575 176.600 -0.215 0.000 1.048 338 K CA 1.611 57.722 56.287 -0.293 0.000 0.928 338 K CB -0.325 32.041 32.500 -0.224 0.000 0.713 338 K HN 0.591 nan 8.250 nan 0.000 0.442 339 E N 0.416 120.494 120.200 -0.204 0.000 2.058 339 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 339 E C 1.946 178.458 176.600 -0.146 0.000 0.997 339 E CA 0.857 57.166 56.400 -0.152 0.000 0.801 339 E CB -0.014 29.603 29.700 -0.138 0.000 0.746 339 E HN 0.014 nan 8.360 nan 0.000 0.450 340 L N 0.565 121.678 121.223 -0.182 0.000 2.093 340 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 340 L C 2.129 178.915 176.870 -0.141 0.000 1.085 340 L CA 1.347 56.093 54.840 -0.156 0.000 0.755 340 L CB -0.489 41.459 42.059 -0.185 0.000 0.904 340 L HN 0.193 nan 8.230 nan 0.000 0.435 341 I N -0.787 119.676 120.570 -0.180 0.000 2.361 341 I HA -0.240 3.929 4.170 -0.001 0.000 0.251 341 I C 2.272 178.330 176.117 -0.099 0.000 1.133 341 I CA 0.832 62.042 61.300 -0.151 0.000 1.413 341 I CB -0.152 37.738 38.000 -0.183 0.000 1.073 341 I HN 0.282 nan 8.210 nan 0.000 0.424 342 E N 0.941 121.083 120.200 -0.096 0.000 2.107 342 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 342 E C 2.080 178.651 176.600 -0.049 0.000 0.982 342 E CA 0.797 57.156 56.400 -0.067 0.000 0.809 342 E CB -0.137 29.521 29.700 -0.070 0.000 0.756 342 E HN 0.459 nan 8.360 nan 0.000 0.459 343 K N 0.618 120.986 120.400 -0.053 0.000 2.074 343 K HA -0.106 4.214 4.320 -0.001 0.000 0.209 343 K C 2.322 178.913 176.600 -0.015 0.000 1.048 343 K CA 0.855 57.120 56.287 -0.036 0.000 0.926 343 K CB -0.198 32.277 32.500 -0.042 0.000 0.713 343 K HN 0.131 nan 8.250 nan 0.000 0.444 344 L N 0.368 121.585 121.223 -0.010 0.000 2.056 344 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 344 L C 2.697 179.589 176.870 0.037 0.000 1.078 344 L CA 0.999 55.861 54.840 0.037 0.000 0.749 344 L CB -0.306 41.785 42.059 0.053 0.000 0.901 344 L HN 0.214 nan 8.230 nan 0.000 0.433 345 R N 0.265 120.767 120.500 0.004 0.000 2.127 345 R HA -0.176 4.164 4.340 -0.001 0.000 0.238 345 R C 2.261 178.565 176.300 0.007 0.000 1.134 345 R CA 1.079 57.180 56.100 0.003 0.000 0.975 345 R CB -0.156 30.133 30.300 -0.018 0.000 0.865 345 R HN 0.345 nan 8.270 nan 0.000 0.447 346 L N -0.882 120.341 121.223 0.001 0.000 1.989 346 L HA -0.277 4.063 4.340 -0.001 0.000 0.211 346 L C 2.312 179.185 176.870 0.005 0.000 1.071 346 L CA 1.356 56.195 54.840 -0.001 0.000 0.749 346 L CB -0.400 41.655 42.059 -0.006 0.000 0.890 346 L HN 0.298 nan 8.230 nan 0.000 0.431 347 C N -1.977 117.329 119.300 0.010 0.000 3.065 347 C HA 0.173 4.633 4.460 -0.001 0.000 0.285 347 C C 1.351 176.353 174.990 0.020 0.000 1.257 347 C CA -0.244 58.779 59.018 0.009 0.000 1.691 347 C CB 0.027 27.768 27.740 0.002 0.000 2.089 347 C HN 0.334 nan 8.230 nan 0.000 0.630 348 S N 1.653 117.379 115.700 0.044 0.000 2.139 348 S HA 0.162 4.632 4.470 -0.001 0.000 0.183 348 S C -1.734 172.926 174.600 0.100 0.000 1.473 348 S CA -0.401 57.848 58.200 0.082 0.000 1.263 348 S CB 0.481 63.761 63.200 0.133 0.000 1.170 348 S HN 0.412 nan 8.310 nan 0.000 0.430 349 P HA -0.096 nan 4.420 nan 0.000 0.215 349 P C 1.750 179.078 177.300 0.046 0.000 1.153 349 P CA 1.257 64.380 63.100 0.038 0.000 0.853 349 P CB -0.127 31.585 31.700 0.022 0.000 0.788 350 G N -0.753 108.086 108.800 0.065 0.000 2.418 350 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.217 350 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.217 350 G C 1.403 176.367 174.900 0.107 0.000 1.158 350 G CA 0.362 45.504 45.100 0.069 0.000 0.771 350 G HN 0.198 nan 8.290 nan 0.000 0.545 351 F N 2.277 122.216 119.950 -0.018 0.000 2.187 351 F HA 0.270 4.797 4.527 -0.001 0.000 0.295 351 F C 2.748 178.537 175.800 -0.019 0.000 1.091 351 F CA 0.871 58.859 58.000 -0.020 0.000 1.308 351 F CB -0.367 38.619 39.000 -0.022 0.000 1.030 351 F HN 0.216 nan 8.300 nan 0.000 0.487 352 A N 0.660 123.449 122.820 -0.052 0.000 1.917 352 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 352 A C 2.429 179.922 177.584 -0.151 0.000 1.182 352 A CA 2.095 54.047 52.037 -0.141 0.000 0.633 352 A CB -1.602 17.374 19.000 -0.040 0.000 0.819 352 A HN 0.506 nan 8.150 nan 0.000 0.448 353 A N 0.124 122.892 122.820 -0.088 0.000 1.933 353 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 353 A C 2.507 180.036 177.584 -0.092 0.000 1.175 353 A CA 2.296 54.293 52.037 -0.067 0.000 0.628 353 A CB -0.901 18.081 19.000 -0.031 0.000 0.814 353 A HN 1.034 nan 8.150 nan 0.000 0.444 354 S N -0.559 115.059 115.700 -0.136 0.000 2.406 354 S HA -0.075 4.394 4.470 -0.001 0.000 0.228 354 S C 1.724 176.205 174.600 -0.198 0.000 1.020 354 S CA 1.237 59.351 58.200 -0.143 0.000 0.965 354 S CB -0.737 62.393 63.200 -0.115 0.000 0.798 354 S HN 0.220 nan 8.310 nan 0.000 0.488 355 V N 2.294 122.004 119.914 -0.340 0.000 2.358 355 V HA -0.135 3.985 4.120 -0.001 0.000 0.246 355 V C 2.792 178.835 176.094 -0.085 0.000 1.047 355 V CA 2.026 64.155 62.300 -0.285 0.000 1.035 355 V CB -0.877 30.678 31.823 -0.448 0.000 0.658 355 V HN 0.526 nan 8.190 nan 0.000 0.452 356 E N -0.027 120.129 120.200 -0.074 0.000 2.097 356 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 356 E C 2.294 178.938 176.600 0.074 0.000 1.000 356 E CA 1.994 58.412 56.400 0.029 0.000 0.804 356 E CB -0.260 29.437 29.700 -0.004 0.000 0.740 356 E HN 0.588 nan 8.360 nan 0.000 0.454 357 T N 1.566 116.127 114.554 0.013 0.000 2.788 357 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 357 T C 1.818 176.541 174.700 0.039 0.000 1.044 357 T CA 0.564 62.672 62.100 0.013 0.000 1.139 357 T CB -0.117 68.739 68.868 -0.020 0.000 0.867 357 T HN 0.138 nan 8.240 nan 0.000 0.454 358 L N -0.219 121.035 121.223 0.052 0.000 2.056 358 L HA -0.046 4.293 4.340 -0.001 0.000 0.207 358 L C 2.383 179.396 176.870 0.238 0.000 1.078 358 L CA 1.442 56.342 54.840 0.100 0.000 0.749 358 L CB -0.381 41.730 42.059 0.087 0.000 0.901 358 L HN 0.562 nan 8.230 nan 0.000 0.433 359 W N 0.782 122.099 121.300 0.029 0.000 2.338 359 W HA -0.208 4.452 4.660 -0.001 0.000 0.304 359 W C 1.896 178.469 176.519 0.090 0.000 1.212 359 W CA 1.314 58.681 57.345 0.037 0.000 1.264 359 W CB -0.280 29.139 29.460 -0.070 0.000 1.142 359 W HN 0.278 nan 8.180 nan 0.000 0.512 360 G N 0.781 109.573 108.800 -0.012 0.000 2.450 360 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.220 360 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.220 360 G C 1.461 176.316 174.900 -0.073 0.000 1.130 360 G CA 0.935 45.979 45.100 -0.093 0.000 0.760 360 G HN 0.280 nan 8.290 nan 0.000 0.557 361 K N -0.210 120.183 120.400 -0.011 0.000 2.486 361 K HA 0.078 4.397 4.320 -0.001 0.000 0.194 361 K C 2.114 178.746 176.600 0.053 0.000 1.033 361 K CA 1.009 57.306 56.287 0.015 0.000 1.004 361 K CB 0.212 32.728 32.500 0.027 0.000 0.798 361 K HN 0.239 nan 8.250 nan 0.000 0.495 362 T N -0.641 113.925 114.554 0.021 0.000 3.111 362 T HA -0.031 4.319 4.350 -0.001 0.000 0.236 362 T C -0.123 174.556 174.700 -0.035 0.000 0.984 362 T CA -0.134 62.043 62.100 0.129 0.000 1.195 362 T CB -0.246 68.820 68.868 0.330 0.000 0.929 362 T HN 0.090 nan 8.240 nan 0.000 0.431 363 Y N 3.653 123.524 120.300 -0.715 0.000 2.729 363 Y HA 0.101 4.651 4.550 -0.001 0.000 0.331 363 Y C 0.736 176.496 175.900 -0.234 0.000 1.208 363 Y CA -0.326 57.340 58.100 -0.723 0.000 1.521 363 Y CB -0.252 37.400 38.460 -1.348 0.000 1.233 363 Y HN 0.209 nan 8.280 nan 0.000 0.539 364 K N 3.266 123.397 120.400 -0.448 0.000 3.016 364 K HA -0.290 4.030 4.320 -0.001 0.000 0.262 364 K C -0.112 176.368 176.600 -0.201 0.000 1.043 364 K CA 1.017 57.074 56.287 -0.383 0.000 0.761 364 K CB -0.905 31.225 32.500 -0.617 0.000 1.230 364 K HN 0.855 nan 8.250 nan 0.000 0.485 365 R N 0.470 120.893 120.500 -0.128 0.000 2.640 365 R HA -0.027 4.313 4.340 -0.001 0.000 0.270 365 R C 0.418 176.660 176.300 -0.097 0.000 1.024 365 R CA 0.075 56.124 56.100 -0.085 0.000 1.085 365 R CB 0.368 30.645 30.300 -0.037 0.000 0.963 365 R HN 0.111 nan 8.270 nan 0.000 0.426 366 Q N 1.237 120.993 119.800 -0.074 0.000 2.282 366 Q HA 0.016 4.355 4.340 -0.001 0.000 0.206 366 Q C 0.446 176.408 176.000 -0.063 0.000 0.878 366 Q CA -0.084 55.678 55.803 -0.069 0.000 0.944 366 Q CB 0.141 28.847 28.738 -0.053 0.000 1.100 366 Q HN 0.544 nan 8.270 nan 0.000 0.509 367 K N 0.000 120.362 120.400 -0.063 0.000 2.780 367 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 367 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 367 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543