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 3bar_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMGFKVKLE KRRNAINTCL CIGLDPDEKD IENFMKNEKE NNYNNIKKNL DATA SEQUENCE KEKYINNVSI KKDILLKAPD NIIREEKSEE FFYFFNHFCF YIINETNKYA DATA SEQUENCE LTFKMNFAFY IPYGSVGIDV LKNVFDYLYE LNIPTILDMK INDIGNTVKN DATA SEQUENCE YRKFIFEYLK SDSCTVNIYM GTNMLKDICY DEEKNKYYSA FVLVKTTNPD DATA SEQUENCE SAIFQKNLSL DNKQAYVIMA QEALNMSSYL NLEQNNEFIG FVVGANSYDE DATA SEQUENCE MNYIRTYFPN CYILSPGIGA QNGDLHKTLT NGYHKSYEKI LINIGRAITK DATA SEQUENCE NPYPQKAAQM YYDQINAILK QNM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 -1 G C 0.000 174.903 174.900 0.005 0.000 0.946 -1 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 0 S N 1.794 117.497 115.700 0.004 0.000 2.979 0 S HA 0.541 5.014 4.470 0.005 0.000 0.210 0 S C 0.283 174.895 174.600 0.020 0.000 1.364 0 S CA -0.334 57.882 58.200 0.027 0.000 1.208 0 S CB -0.397 62.816 63.200 0.021 0.000 1.167 0 S HN 0.672 nan 8.310 nan 0.000 0.519 1 M N -0.972 118.646 119.600 0.031 0.000 2.465 1 M HA 0.643 5.127 4.480 0.005 0.000 0.284 1 M C -0.053 176.283 176.300 0.060 0.000 1.212 1 M CA -0.989 54.330 55.300 0.032 0.000 0.910 1 M CB 0.797 33.409 32.600 0.021 0.000 1.725 1 M HN 0.163 nan 8.290 nan 0.000 0.477 2 G N 0.797 109.625 108.800 0.048 0.000 2.664 2 G HA2 0.236 4.199 3.960 0.005 0.000 0.242 2 G HA3 0.236 4.199 3.960 0.005 0.000 0.242 2 G C -0.076 174.912 174.900 0.146 0.000 1.225 2 G CA -0.332 44.809 45.100 0.069 0.000 0.849 2 G HN 0.764 nan 8.290 nan 0.000 0.581 3 F N 0.579 120.509 119.950 -0.034 0.000 2.171 3 F HA -0.052 4.478 4.527 0.005 0.000 0.300 3 F C 2.524 178.368 175.800 0.074 0.000 1.090 3 F CA 1.719 59.713 58.000 -0.010 0.000 1.293 3 F CB -0.159 38.754 39.000 -0.145 0.000 1.013 3 F HN 0.555 nan 8.300 nan 0.000 0.486 4 K N -0.312 120.127 120.400 0.066 0.000 2.032 4 K HA -0.160 4.163 4.320 0.005 0.000 0.209 4 K C 2.028 178.624 176.600 -0.007 0.000 1.048 4 K CA 1.840 58.143 56.287 0.028 0.000 0.927 4 K CB -0.347 32.196 32.500 0.072 0.000 0.712 4 K HN 0.197 nan 8.250 nan 0.000 0.441 5 V N 1.063 120.985 119.914 0.013 0.000 2.407 5 V HA -0.180 3.944 4.120 0.005 0.000 0.245 5 V C 2.284 178.380 176.094 0.002 0.000 1.041 5 V CA 1.598 63.900 62.300 0.004 0.000 1.040 5 V CB -0.326 31.501 31.823 0.008 0.000 0.671 5 V HN 0.363 nan 8.190 nan 0.000 0.455 6 K N -0.049 120.370 120.400 0.031 0.000 2.063 6 K HA -0.162 4.162 4.320 0.005 0.000 0.208 6 K C 2.146 178.751 176.600 0.009 0.000 1.048 6 K CA 1.561 57.878 56.287 0.049 0.000 0.928 6 K CB -0.165 32.422 32.500 0.145 0.000 0.713 6 K HN 0.366 nan 8.250 nan 0.000 0.442 7 L N 0.615 121.793 121.223 -0.075 0.000 2.056 7 L HA -0.160 4.183 4.340 0.005 0.000 0.207 7 L C 2.636 179.467 176.870 -0.065 0.000 1.078 7 L CA 1.480 56.257 54.840 -0.105 0.000 0.749 7 L CB -0.423 41.493 42.059 -0.238 0.000 0.901 7 L HN 0.395 nan 8.230 nan 0.000 0.433 8 E N 0.533 120.695 120.200 -0.064 0.000 2.058 8 E HA -0.283 4.070 4.350 0.005 0.000 0.194 8 E C 2.189 178.752 176.600 -0.061 0.000 0.997 8 E CA 1.516 57.871 56.400 -0.075 0.000 0.801 8 E CB 0.100 29.765 29.700 -0.057 0.000 0.746 8 E HN 0.292 nan 8.360 nan 0.000 0.450 9 K N 0.031 120.411 120.400 -0.034 0.000 2.025 9 K HA -0.169 4.154 4.320 0.005 0.000 0.207 9 K C 2.443 179.036 176.600 -0.012 0.000 1.049 9 K CA 1.393 57.667 56.287 -0.022 0.000 0.933 9 K CB -0.127 32.365 32.500 -0.013 0.000 0.714 9 K HN -0.001 nan 8.250 nan 0.000 0.438 10 R N 0.961 121.460 120.500 -0.001 0.000 2.091 10 R HA -0.131 4.212 4.340 0.005 0.000 0.238 10 R C 2.408 178.725 176.300 0.028 0.000 1.136 10 R CA 1.349 57.461 56.100 0.021 0.000 0.959 10 R CB -0.104 30.221 30.300 0.042 0.000 0.856 10 R HN 0.006 nan 8.270 nan 0.000 0.437 11 R N 0.676 121.173 120.500 -0.006 0.000 2.083 11 R HA -0.143 4.200 4.340 0.005 0.000 0.237 11 R C 1.537 177.823 176.300 -0.023 0.000 1.137 11 R CA 1.909 57.990 56.100 -0.031 0.000 0.951 11 R CB -0.715 29.473 30.300 -0.186 0.000 0.851 11 R HN 0.373 nan 8.270 nan 0.000 0.434 12 N N 0.518 119.189 118.700 -0.049 0.000 2.149 12 N HA -0.156 4.587 4.740 0.005 0.000 0.188 12 N C 1.619 177.146 175.510 0.028 0.000 1.019 12 N CA 1.502 54.541 53.050 -0.018 0.000 0.857 12 N CB -0.145 38.324 38.487 -0.030 0.000 0.997 12 N HN 0.339 nan 8.380 nan 0.000 0.426 13 A N 1.204 124.043 122.820 0.032 0.000 1.854 13 A HA -0.042 4.282 4.320 0.005 0.000 0.214 13 A C 2.063 179.696 177.584 0.082 0.000 1.192 13 A CA 1.150 53.213 52.037 0.044 0.000 0.611 13 A CB -0.353 18.663 19.000 0.027 0.000 0.832 13 A HN 0.401 nan 8.150 nan 0.000 0.442 14 I N -5.036 115.605 120.570 0.118 0.000 4.057 14 I HA 0.297 4.470 4.170 0.005 0.000 0.334 14 I C -0.131 176.163 176.117 0.294 0.000 1.308 14 I CA 0.270 61.685 61.300 0.191 0.000 1.125 14 I CB -0.490 37.618 38.000 0.180 0.000 1.034 14 I HN 0.293 nan 8.210 nan 0.000 0.401 15 N N 1.215 120.065 118.700 0.251 0.000 2.727 15 N HA -0.184 4.560 4.740 0.005 0.000 0.251 15 N C -0.053 175.607 175.510 0.252 0.000 1.040 15 N CA 1.081 54.316 53.050 0.310 0.000 0.712 15 N CB -1.324 37.295 38.487 0.219 0.000 0.912 15 N HN 0.685 nan 8.380 nan 0.000 0.545 16 T N -1.684 113.092 114.554 0.370 0.000 2.792 16 T HA 0.578 4.931 4.350 0.005 0.000 0.303 16 T C -0.186 174.716 174.700 0.336 0.000 1.310 16 T CA -0.171 62.047 62.100 0.196 0.000 1.007 16 T CB 0.903 69.833 68.868 0.103 0.000 1.335 16 T HN 0.410 nan 8.240 nan 0.000 0.504 17 C N 2.192 121.613 119.300 0.201 0.000 3.098 17 C HA 0.652 5.115 4.460 0.005 0.000 0.265 17 C C 0.285 175.342 174.990 0.111 0.000 1.572 17 C CA -0.786 58.351 59.018 0.200 0.000 1.788 17 C CB -1.912 25.966 27.740 0.230 0.000 2.982 17 C HN 0.693 nan 8.230 nan 0.000 0.532 18 L N 2.308 123.595 121.223 0.106 0.000 2.534 18 L HA 0.327 4.670 4.340 0.005 0.000 0.271 18 L C 0.140 177.017 176.870 0.012 0.000 1.178 18 L CA 0.354 55.233 54.840 0.065 0.000 0.907 18 L CB 0.063 42.197 42.059 0.125 0.000 1.164 18 L HN 0.642 nan 8.230 nan 0.000 0.482 19 C N 7.341 126.619 119.300 -0.036 0.000 2.264 19 C HA 0.535 4.998 4.460 0.005 0.000 0.324 19 C C 0.175 175.062 174.990 -0.172 0.000 1.267 19 C CA -1.022 57.946 59.018 -0.084 0.000 1.618 19 C CB -0.913 26.808 27.740 -0.032 0.000 2.278 19 C HN 0.760 nan 8.230 nan 0.000 0.499 20 I N 5.808 126.165 120.570 -0.354 0.000 2.342 20 I HA 0.383 4.556 4.170 0.005 0.000 0.291 20 I C 1.144 177.139 176.117 -0.205 0.000 1.010 20 I CA 0.286 61.357 61.300 -0.382 0.000 1.308 20 I CB 1.183 38.771 38.000 -0.687 0.000 1.400 20 I HN 0.859 nan 8.210 nan 0.000 0.488 21 G N 6.524 115.274 108.800 -0.083 0.000 2.338 21 G HA2 0.498 4.461 3.960 0.005 0.000 0.298 21 G HA3 0.498 4.461 3.960 0.005 0.000 0.298 21 G C -0.986 173.951 174.900 0.060 0.000 1.140 21 G CA -0.346 44.758 45.100 0.007 0.000 0.860 21 G HN 0.418 nan 8.290 nan 0.000 0.470 22 L N 2.310 123.619 121.223 0.142 0.000 2.387 22 L HA 0.482 4.825 4.340 0.005 0.000 0.259 22 L C -1.055 175.895 176.870 0.134 0.000 1.050 22 L CA -0.818 54.123 54.840 0.170 0.000 0.922 22 L CB 1.227 43.440 42.059 0.257 0.000 1.280 22 L HN 0.293 nan 8.230 nan 0.000 0.449 23 D N 5.459 125.781 120.400 -0.130 0.000 2.456 23 D HA 0.339 4.982 4.640 0.005 0.000 0.287 23 D C -2.557 173.370 176.300 -0.622 0.000 1.186 23 D CA -1.281 52.311 54.000 -0.680 0.000 0.916 23 D CB 1.001 41.023 40.800 -1.296 0.000 1.029 23 D HN 0.277 nan 8.370 nan 0.000 0.498 24 P HA 0.146 nan 4.420 nan 0.000 0.282 24 P C -0.261 177.026 177.300 -0.022 0.000 1.262 24 P CA -0.402 62.685 63.100 -0.022 0.000 0.773 24 P CB 0.962 32.767 31.700 0.174 0.000 0.879 25 D N 0.375 120.770 120.400 -0.008 0.000 2.478 25 D HA 0.117 4.760 4.640 0.005 0.000 0.263 25 D C 1.037 177.317 176.300 -0.033 0.000 1.153 25 D CA -0.666 53.407 54.000 0.123 0.000 1.038 25 D CB 0.440 41.362 40.800 0.202 0.000 1.120 25 D HN 0.312 nan 8.370 nan 0.000 0.564 26 E N -0.599 119.636 120.200 0.058 0.000 2.110 26 E HA -0.214 4.139 4.350 0.005 0.000 0.193 26 E C 1.493 178.060 176.600 -0.054 0.000 0.988 26 E CA 1.074 57.496 56.400 0.037 0.000 0.804 26 E CB 0.098 29.875 29.700 0.129 0.000 0.745 26 E HN 0.377 nan 8.360 nan 0.000 0.458 27 K N 0.373 120.744 120.400 -0.048 0.000 2.097 27 K HA -0.128 4.195 4.320 0.005 0.000 0.205 27 K C 1.800 178.315 176.600 -0.142 0.000 1.050 27 K CA 1.345 57.591 56.287 -0.070 0.000 0.938 27 K CB 0.012 32.490 32.500 -0.037 0.000 0.718 27 K HN 0.129 nan 8.250 nan 0.000 0.442 28 D N 1.131 121.399 120.400 -0.220 0.000 2.123 28 D HA -0.149 4.495 4.640 0.005 0.000 0.196 28 D C 1.928 177.875 176.300 -0.590 0.000 0.992 28 D CA 1.176 54.920 54.000 -0.427 0.000 0.833 28 D CB -0.172 40.279 40.800 -0.581 0.000 0.954 28 D HN 0.198 nan 8.370 nan 0.000 0.455 29 I N 1.022 121.285 120.570 -0.512 0.000 2.252 29 I HA -0.196 3.977 4.170 0.005 0.000 0.245 29 I C 2.335 178.356 176.117 -0.159 0.000 1.102 29 I CA 0.982 62.036 61.300 -0.410 0.000 1.385 29 I CB -0.218 37.482 38.000 -0.500 0.000 1.064 29 I HN -0.064 nan 8.210 nan 0.000 0.414 30 E N 0.875 120.996 120.200 -0.133 0.000 2.051 30 E HA -0.212 4.141 4.350 0.005 0.000 0.192 30 E C 1.949 178.485 176.600 -0.106 0.000 0.991 30 E CA 1.179 57.523 56.400 -0.094 0.000 0.799 30 E CB -0.119 29.541 29.700 -0.066 0.000 0.748 30 E HN 0.431 nan 8.360 nan 0.000 0.449 31 N N 0.534 119.175 118.700 -0.099 0.000 2.069 31 N HA -0.185 4.558 4.740 0.005 0.000 0.191 31 N C 1.625 177.112 175.510 -0.038 0.000 1.031 31 N CA 0.922 53.930 53.050 -0.070 0.000 0.852 31 N CB -0.525 37.929 38.487 -0.054 0.000 1.018 31 N HN 0.105 nan 8.380 nan 0.000 0.423 32 F N 1.574 121.425 119.950 -0.166 0.000 2.095 32 F HA -0.132 4.399 4.527 0.006 0.000 0.298 32 F C 2.552 178.293 175.800 -0.098 0.000 1.104 32 F CA 1.350 59.310 58.000 -0.067 0.000 1.232 32 F CB -0.457 38.574 39.000 0.050 0.000 0.987 32 F HN -0.018 nan 8.300 nan 0.000 0.475 33 M N 0.322 119.796 119.600 -0.211 0.000 2.065 33 M HA -0.275 4.209 4.480 0.005 0.000 0.259 33 M C 2.405 178.408 176.300 -0.496 0.000 1.069 33 M CA 2.300 57.202 55.300 -0.664 0.000 1.110 33 M CB -0.429 31.730 32.600 -0.735 0.000 1.328 33 M HN 0.211 nan 8.290 nan 0.000 0.405 34 K N 0.063 120.277 120.400 -0.309 0.000 2.009 34 K HA -0.231 4.092 4.320 0.005 0.000 0.210 34 K C 1.564 178.021 176.600 -0.238 0.000 1.049 34 K CA 2.206 58.354 56.287 -0.231 0.000 0.929 34 K CB -0.188 32.219 32.500 -0.154 0.000 0.714 34 K HN 0.395 nan 8.250 nan 0.000 0.440 35 N N 0.900 119.460 118.700 -0.233 0.000 2.120 35 N HA -0.144 4.600 4.740 0.005 0.000 0.188 35 N C 1.625 176.952 175.510 -0.306 0.000 1.024 35 N CA 1.193 54.107 53.050 -0.227 0.000 0.852 35 N CB -0.268 38.114 38.487 -0.176 0.000 1.003 35 N HN 0.282 nan 8.380 nan 0.000 0.424 36 E N 1.202 121.147 120.200 -0.425 0.000 2.110 36 E HA -0.104 4.249 4.350 0.005 0.000 0.193 36 E C 1.749 178.012 176.600 -0.563 0.000 0.988 36 E CA 0.807 56.964 56.400 -0.405 0.000 0.804 36 E CB -0.133 29.377 29.700 -0.317 0.000 0.745 36 E HN 0.448 nan 8.360 nan 0.000 0.458 37 K N 0.628 120.723 120.400 -0.508 0.000 2.097 37 K HA -0.130 4.194 4.320 0.005 0.000 0.206 37 K C 1.979 178.299 176.600 -0.466 0.000 1.049 37 K CA 1.022 56.948 56.287 -0.601 0.000 0.933 37 K CB -0.053 32.281 32.500 -0.277 0.000 0.717 37 K HN 0.179 nan 8.250 nan 0.000 0.442 38 E N 0.265 120.273 120.200 -0.321 0.000 2.358 38 E HA -0.032 4.321 4.350 0.005 0.000 0.195 38 E C 0.434 176.912 176.600 -0.203 0.000 1.010 38 E CA 0.429 56.699 56.400 -0.217 0.000 0.856 38 E CB 0.208 29.814 29.700 -0.158 0.000 0.795 38 E HN 0.226 nan 8.360 nan 0.000 0.504 39 N N 0.881 119.425 118.700 -0.260 0.000 2.497 39 N HA 0.063 4.807 4.740 0.005 0.000 0.284 39 N C -0.944 174.452 175.510 -0.190 0.000 1.459 39 N CA -0.009 52.933 53.050 -0.179 0.000 0.899 39 N CB 0.865 39.275 38.487 -0.128 0.000 1.316 39 N HN 0.033 nan 8.380 nan 0.000 0.500 40 N N 0.301 118.832 118.700 -0.281 0.000 2.714 40 N HA -0.256 4.487 4.740 0.005 0.000 0.250 40 N C -0.822 174.668 175.510 -0.034 0.000 1.117 40 N CA 0.679 53.627 53.050 -0.170 0.000 0.719 40 N CB -2.370 36.099 38.487 -0.030 0.000 1.081 40 N HN 0.420 nan 8.380 nan 0.000 0.557 41 Y N -3.382 116.894 120.300 -0.040 0.000 3.491 41 Y HA -0.352 4.201 4.550 0.005 0.000 0.215 41 Y C 1.452 177.325 175.900 -0.045 0.000 1.219 41 Y CA 0.720 58.790 58.100 -0.050 0.000 1.485 41 Y CB -2.699 35.760 38.460 -0.002 0.000 1.450 41 Y HN 0.686 nan 8.280 nan 0.000 0.603 42 N N -0.463 118.266 118.700 0.048 0.000 2.094 42 N HA -0.236 4.507 4.740 0.005 0.000 0.191 42 N C 1.341 176.899 175.510 0.081 0.000 1.023 42 N CA 1.945 55.031 53.050 0.061 0.000 0.857 42 N CB -0.278 38.236 38.487 0.044 0.000 1.013 42 N HN 0.456 nan 8.380 nan 0.000 0.426 43 N N 0.417 119.153 118.700 0.059 0.000 2.216 43 N HA 0.011 4.754 4.740 0.005 0.000 0.183 43 N C 1.756 177.366 175.510 0.166 0.000 1.017 43 N CA 0.926 54.055 53.050 0.132 0.000 0.861 43 N CB -0.119 38.391 38.487 0.038 0.000 0.986 43 N HN 0.378 nan 8.380 nan 0.000 0.428 44 I N 1.637 122.264 120.570 0.096 0.000 2.226 44 I HA -0.245 3.928 4.170 0.005 0.000 0.245 44 I C 2.053 178.153 176.117 -0.027 0.000 1.100 44 I CA 1.133 62.410 61.300 -0.038 0.000 1.374 44 I CB -0.157 37.718 38.000 -0.209 0.000 1.057 44 I HN 0.083 nan 8.210 nan 0.000 0.413 45 K N 0.887 121.306 120.400 0.032 0.000 2.103 45 K HA -0.202 4.122 4.320 0.005 0.000 0.207 45 K C 2.126 178.763 176.600 0.062 0.000 1.048 45 K CA 1.360 57.673 56.287 0.043 0.000 0.930 45 K CB -0.128 32.409 32.500 0.061 0.000 0.716 45 K HN 0.295 nan 8.250 nan 0.000 0.444 46 K N 0.647 121.101 120.400 0.091 0.000 2.026 46 K HA -0.100 4.224 4.320 0.005 0.000 0.208 46 K C 1.873 178.541 176.600 0.114 0.000 1.048 46 K CA 1.334 57.684 56.287 0.106 0.000 0.929 46 K CB -0.139 32.445 32.500 0.140 0.000 0.713 46 K HN 0.092 nan 8.250 nan 0.000 0.439 47 N N 1.323 120.114 118.700 0.152 0.000 2.060 47 N HA -0.195 4.548 4.740 0.005 0.000 0.195 47 N C 1.744 177.316 175.510 0.103 0.000 1.028 47 N CA 1.253 54.398 53.050 0.159 0.000 0.861 47 N CB -0.407 38.277 38.487 0.328 0.000 1.029 47 N HN 0.145 nan 8.380 nan 0.000 0.428 48 L N 0.708 121.991 121.223 0.100 0.000 2.362 48 L HA -0.049 4.294 4.340 0.005 0.000 0.219 48 L C 2.305 179.202 176.870 0.045 0.000 1.134 48 L CA 0.722 55.611 54.840 0.082 0.000 0.807 48 L CB -0.200 41.898 42.059 0.065 0.000 0.927 48 L HN 0.201 nan 8.230 nan 0.000 0.447 49 K N 0.351 120.776 120.400 0.041 0.000 2.155 49 K HA -0.071 4.252 4.320 0.005 0.000 0.203 49 K C 0.355 176.956 176.600 0.003 0.000 1.052 49 K CA 0.557 56.857 56.287 0.023 0.000 0.948 49 K CB 0.300 32.819 32.500 0.032 0.000 0.728 49 K HN 0.154 nan 8.250 nan 0.000 0.448 50 E N 1.671 121.880 120.200 0.014 0.000 2.344 50 E HA -0.067 4.286 4.350 0.005 0.000 0.270 50 E C 0.705 177.274 176.600 -0.051 0.000 1.021 50 E CA 0.160 56.563 56.400 0.004 0.000 0.887 50 E CB 1.454 31.205 29.700 0.086 0.000 0.997 50 E HN 0.349 nan 8.360 nan 0.000 0.429 51 K N 2.300 122.596 120.400 -0.173 0.000 2.057 51 K HA -0.196 4.127 4.320 0.005 0.000 0.207 51 K C 1.173 177.604 176.600 -0.281 0.000 1.049 51 K CA 1.471 57.581 56.287 -0.297 0.000 0.931 51 K CB -0.292 31.924 32.500 -0.473 0.000 0.714 51 K HN 0.315 nan 8.250 nan 0.000 0.440 52 Y N 1.183 121.486 120.300 0.005 0.000 2.571 52 Y HA 0.072 4.625 4.550 0.006 0.000 0.294 52 Y C 1.969 177.922 175.900 0.089 0.000 1.141 52 Y CA -0.174 57.931 58.100 0.009 0.000 1.308 52 Y CB -0.299 38.080 38.460 -0.135 0.000 1.002 52 Y HN 0.085 nan 8.280 nan 0.000 0.551 53 I N 0.382 121.043 120.570 0.151 0.000 2.423 53 I HA -0.339 3.835 4.170 0.005 0.000 0.254 53 I C 1.292 177.420 176.117 0.018 0.000 1.151 53 I CA 1.260 62.519 61.300 -0.067 0.000 1.421 53 I CB -0.071 37.817 38.000 -0.188 0.000 1.079 53 I HN 0.310 nan 8.210 nan 0.000 0.431 54 N N 0.896 119.621 118.700 0.041 0.000 2.521 54 N HA -0.080 4.663 4.740 0.005 0.000 0.188 54 N C 0.539 176.093 175.510 0.074 0.000 1.146 54 N CA 0.761 53.839 53.050 0.048 0.000 0.893 54 N CB -0.311 38.188 38.487 0.021 0.000 0.975 54 N HN 0.597 nan 8.380 nan 0.000 0.451 55 N N 0.238 119.006 118.700 0.113 0.000 2.203 55 N HA 0.035 4.778 4.740 0.005 0.000 0.207 55 N C 0.202 175.777 175.510 0.109 0.000 1.130 55 N CA -0.269 52.855 53.050 0.124 0.000 0.861 55 N CB 1.123 39.723 38.487 0.189 0.000 1.005 55 N HN -0.013 nan 8.380 nan 0.000 0.507 56 V N -1.713 118.268 119.914 0.112 0.000 3.003 56 V HA 0.285 4.408 4.120 0.005 0.000 0.305 56 V C 1.083 177.227 176.094 0.083 0.000 1.078 56 V CA -0.231 62.136 62.300 0.112 0.000 1.083 56 V CB 1.737 33.661 31.823 0.169 0.000 1.039 56 V HN -0.062 nan 8.190 nan 0.000 0.481 57 S N 1.847 117.583 115.700 0.060 0.000 2.406 57 S HA 0.307 4.781 4.470 0.005 0.000 0.224 57 S C 0.669 175.308 174.600 0.064 0.000 1.030 57 S CA 0.559 58.781 58.200 0.037 0.000 0.958 57 S CB -0.188 63.002 63.200 -0.017 0.000 0.811 57 S HN 0.656 nan 8.310 nan 0.000 0.489 58 I N 1.897 122.526 120.570 0.098 0.000 2.354 58 I HA 0.343 4.516 4.170 0.005 0.000 0.292 58 I C 0.070 176.263 176.117 0.127 0.000 0.989 58 I CA -0.403 60.955 61.300 0.097 0.000 1.188 58 I CB 0.799 38.863 38.000 0.108 0.000 1.342 58 I HN 0.151 nan 8.210 nan 0.000 0.457 59 K N 3.738 124.163 120.400 0.043 0.000 3.156 59 K HA -0.214 4.109 4.320 0.005 0.000 0.266 59 K C 1.048 177.750 176.600 0.170 0.000 0.966 59 K CA 0.463 56.773 56.287 0.038 0.000 0.719 59 K CB -0.812 31.571 32.500 -0.194 0.000 1.333 59 K HN 0.572 nan 8.250 nan 0.000 0.468 60 K N 0.801 121.284 120.400 0.138 0.000 2.103 60 K HA -0.202 4.121 4.320 0.005 0.000 0.207 60 K C 1.657 178.343 176.600 0.142 0.000 1.048 60 K CA 1.850 58.224 56.287 0.145 0.000 0.930 60 K CB -0.111 32.452 32.500 0.105 0.000 0.716 60 K HN 0.533 nan 8.250 nan 0.000 0.444 61 D N 1.126 121.590 120.400 0.106 0.000 2.190 61 D HA -0.219 4.424 4.640 0.005 0.000 0.200 61 D C 1.624 177.994 176.300 0.117 0.000 0.992 61 D CA 1.238 55.291 54.000 0.089 0.000 0.854 61 D CB -0.124 40.709 40.800 0.056 0.000 0.936 61 D HN 0.142 nan 8.370 nan 0.000 0.462 62 I N 0.388 121.063 120.570 0.174 0.000 2.429 62 I HA -0.017 4.156 4.170 0.005 0.000 0.247 62 I C 2.794 179.145 176.117 0.390 0.000 1.099 62 I CA 0.121 61.566 61.300 0.243 0.000 1.422 62 I CB -0.977 37.211 38.000 0.313 0.000 1.112 62 I HN 0.051 nan 8.210 nan 0.000 0.430 63 L N 0.201 121.669 121.223 0.408 0.000 2.079 63 L HA -0.222 4.122 4.340 0.005 0.000 0.210 63 L C 2.183 179.295 176.870 0.404 0.000 1.081 63 L CA 1.226 56.263 54.840 0.329 0.000 0.752 63 L CB -0.273 41.868 42.059 0.137 0.000 0.896 63 L HN 0.230 nan 8.230 nan 0.000 0.433 64 L N -0.715 120.674 121.223 0.276 0.000 2.558 64 L HA 0.061 4.404 4.340 0.005 0.000 0.225 64 L C 1.087 178.063 176.870 0.177 0.000 1.128 64 L CA 0.716 55.680 54.840 0.207 0.000 0.868 64 L CB -0.729 41.408 42.059 0.129 0.000 1.006 64 L HN 0.026 nan 8.230 nan 0.000 0.454 65 K N 0.458 120.971 120.400 0.188 0.000 2.380 65 K HA 0.262 4.585 4.320 0.005 0.000 0.267 65 K C 0.529 177.150 176.600 0.035 0.000 0.990 65 K CA -0.038 56.288 56.287 0.066 0.000 0.946 65 K CB 0.576 33.057 32.500 -0.031 0.000 0.937 65 K HN 0.136 nan 8.250 nan 0.000 0.491 66 A N 4.388 127.180 122.820 -0.046 0.000 2.511 66 A HA 0.093 4.416 4.320 0.005 0.000 0.242 66 A C -1.436 175.996 177.584 -0.254 0.000 1.069 66 A CA -1.095 50.882 52.037 -0.100 0.000 0.763 66 A CB -0.079 18.871 19.000 -0.084 0.000 1.001 66 A HN 0.523 nan 8.150 nan 0.000 0.498 67 P HA -0.209 nan 4.420 nan 0.000 0.215 67 P C 0.832 177.758 177.300 -0.623 0.000 1.157 67 P CA 1.705 64.422 63.100 -0.638 0.000 0.868 67 P CB -0.126 30.971 31.700 -1.004 0.000 0.788 68 D N -1.029 119.073 120.400 -0.497 0.000 2.218 68 D HA -0.169 4.474 4.640 0.005 0.000 0.204 68 D C 1.423 177.641 176.300 -0.136 0.000 0.976 68 D CA 0.861 54.742 54.000 -0.199 0.000 0.853 68 D CB -0.982 39.806 40.800 -0.021 0.000 0.939 68 D HN 0.073 nan 8.370 nan 0.000 0.481 69 N N 0.722 119.319 118.700 -0.172 0.000 2.142 69 N HA -0.075 4.668 4.740 0.005 0.000 0.186 69 N C 1.965 177.374 175.510 -0.168 0.000 1.023 69 N CA 0.314 53.281 53.050 -0.138 0.000 0.852 69 N CB -0.208 38.204 38.487 -0.124 0.000 0.998 69 N HN 0.194 nan 8.380 nan 0.000 0.424 70 I N 1.673 122.060 120.570 -0.304 0.000 2.091 70 I HA -0.248 3.925 4.170 0.005 0.000 0.239 70 I C 2.142 178.179 176.117 -0.134 0.000 1.061 70 I CA 1.140 62.238 61.300 -0.337 0.000 1.317 70 I CB -1.048 36.487 38.000 -0.774 0.000 1.031 70 I HN 0.092 nan 8.210 nan 0.000 0.401 71 I N -0.177 120.352 120.570 -0.069 0.000 2.361 71 I HA -0.258 3.916 4.170 0.005 0.000 0.251 71 I C 2.671 178.801 176.117 0.021 0.000 1.133 71 I CA 1.088 62.415 61.300 0.044 0.000 1.413 71 I CB -0.408 37.663 38.000 0.119 0.000 1.073 71 I HN 0.204 nan 8.210 nan 0.000 0.424 72 R N 0.371 120.866 120.500 -0.008 0.000 2.100 72 R HA -0.004 4.339 4.340 0.005 0.000 0.220 72 R C 1.591 177.887 176.300 -0.007 0.000 1.091 72 R CA 0.972 57.071 56.100 -0.002 0.000 0.986 72 R CB 0.122 30.417 30.300 -0.008 0.000 0.888 72 R HN 0.377 nan 8.270 nan 0.000 0.444 73 E N -0.721 119.465 120.200 -0.022 0.000 2.514 73 E HA 0.045 4.399 4.350 0.005 0.000 0.215 73 E C -0.199 176.393 176.600 -0.014 0.000 0.946 73 E CA 0.099 56.488 56.400 -0.018 0.000 1.038 73 E CB 1.012 30.696 29.700 -0.026 0.000 1.069 73 E HN 0.080 nan 8.360 nan 0.000 0.503 74 E N 0.743 120.931 120.200 -0.020 0.000 3.858 74 E HA 0.140 4.493 4.350 0.005 0.000 0.208 74 E C 0.212 176.828 176.600 0.028 0.000 1.041 74 E CA -0.050 56.347 56.400 -0.005 0.000 1.368 74 E CB 0.698 30.377 29.700 -0.035 0.000 1.176 74 E HN 0.088 nan 8.360 nan 0.000 0.448 75 K N 0.578 121.001 120.400 0.039 0.000 2.113 75 K HA -0.162 4.161 4.320 0.005 0.000 0.208 75 K C 2.055 178.713 176.600 0.096 0.000 1.047 75 K CA 1.910 58.238 56.287 0.068 0.000 0.928 75 K CB -0.042 32.490 32.500 0.053 0.000 0.716 75 K HN 0.122 nan 8.250 nan 0.000 0.446 76 S N 0.878 116.626 115.700 0.081 0.000 2.447 76 S HA -0.075 4.398 4.470 0.005 0.000 0.233 76 S C 1.462 176.150 174.600 0.146 0.000 1.006 76 S CA 0.811 59.069 58.200 0.097 0.000 0.957 76 S CB 0.037 63.275 63.200 0.064 0.000 0.773 76 S HN 0.195 nan 8.310 nan 0.000 0.507 77 E N 0.828 121.119 120.200 0.152 0.000 2.474 77 E HA 0.157 4.510 4.350 0.005 0.000 0.195 77 E C 1.540 178.331 176.600 0.319 0.000 1.039 77 E CA -0.005 56.532 56.400 0.228 0.000 0.881 77 E CB 0.015 29.817 29.700 0.170 0.000 0.970 77 E HN 0.761 nan 8.360 nan 0.000 0.486 78 E N 0.356 120.723 120.200 0.278 0.000 2.038 78 E HA -0.205 4.148 4.350 0.005 0.000 0.195 78 E C 1.708 178.609 176.600 0.501 0.000 1.000 78 E CA 1.002 57.619 56.400 0.363 0.000 0.803 78 E CB -0.094 29.804 29.700 0.329 0.000 0.750 78 E HN 0.156 nan 8.360 nan 0.000 0.448 79 F N 0.486 120.613 119.950 0.295 0.000 2.095 79 F HA -0.228 4.302 4.527 0.005 0.000 0.298 79 F C 2.000 177.996 175.800 0.327 0.000 1.104 79 F CA 1.739 59.890 58.000 0.252 0.000 1.232 79 F CB -0.550 38.514 39.000 0.108 0.000 0.987 79 F HN 0.143 nan 8.300 nan 0.000 0.475 80 F N -0.169 119.920 119.950 0.232 0.000 2.091 80 F HA -0.290 4.240 4.527 0.005 0.000 0.299 80 F C 2.275 178.100 175.800 0.042 0.000 1.103 80 F CA 2.188 60.254 58.000 0.109 0.000 1.228 80 F CB -1.355 37.727 39.000 0.137 0.000 0.984 80 F HN 0.158 nan 8.300 nan 0.000 0.477 81 Y N -0.319 119.889 120.300 -0.153 0.000 2.145 81 Y HA -0.247 4.307 4.550 0.005 0.000 0.286 81 Y C 2.090 177.811 175.900 -0.300 0.000 1.145 81 Y CA 2.235 60.138 58.100 -0.327 0.000 1.148 81 Y CB -0.813 37.525 38.460 -0.203 0.000 0.981 81 Y HN 0.089 nan 8.280 nan 0.000 0.507 82 F N -1.683 118.358 119.950 0.152 0.000 2.259 82 F HA -0.140 4.391 4.527 0.005 0.000 0.298 82 F C 2.184 178.020 175.800 0.060 0.000 1.088 82 F CA 0.914 59.023 58.000 0.182 0.000 1.358 82 F CB -0.904 38.233 39.000 0.227 0.000 1.040 82 F HN 0.116 nan 8.300 nan 0.000 0.505 83 F N 1.365 121.157 119.950 -0.263 0.000 2.075 83 F HA -0.243 4.287 4.527 0.005 0.000 0.297 83 F C 2.428 177.993 175.800 -0.391 0.000 1.113 83 F CA 1.528 59.283 58.000 -0.408 0.000 1.218 83 F CB -1.078 37.508 39.000 -0.691 0.000 0.984 83 F HN -0.039 nan 8.300 nan 0.000 0.472 84 N N -0.281 118.099 118.700 -0.534 0.000 2.142 84 N HA -0.187 4.556 4.740 0.005 0.000 0.186 84 N C 2.023 176.918 175.510 -1.024 0.000 1.023 84 N CA 1.265 53.722 53.050 -0.989 0.000 0.852 84 N CB -0.527 37.120 38.487 -1.399 0.000 0.998 84 N HN 0.368 nan 8.380 nan 0.000 0.424 85 H N -1.011 117.685 119.070 -0.623 0.000 2.462 85 H HA -0.082 4.478 4.556 0.006 0.000 0.292 85 H C 1.652 176.792 175.328 -0.313 0.000 1.049 85 H CA 0.649 56.475 56.048 -0.370 0.000 1.334 85 H CB -0.346 29.259 29.762 -0.262 0.000 1.404 85 H HN 0.254 nan 8.280 nan 0.000 0.544 86 F N 1.112 120.736 119.950 -0.543 0.000 2.075 86 F HA -0.238 4.293 4.527 0.005 0.000 0.297 86 F C 2.477 178.075 175.800 -0.336 0.000 1.113 86 F CA 1.193 58.618 58.000 -0.958 0.000 1.218 86 F CB -0.776 37.801 39.000 -0.705 0.000 0.984 86 F HN 0.071 nan 8.300 nan 0.000 0.472 87 C N 0.423 119.537 119.300 -0.310 0.000 2.413 87 C HA -0.210 4.253 4.460 0.005 0.000 0.276 87 C C 2.713 177.574 174.990 -0.214 0.000 1.236 87 C CA 0.756 59.600 59.018 -0.289 0.000 1.735 87 C CB -1.770 25.869 27.740 -0.169 0.000 2.031 87 C HN 0.491 nan 8.230 nan 0.000 0.474 88 F N 0.303 120.055 119.950 -0.331 0.000 2.171 88 F HA -0.078 4.452 4.527 0.005 0.000 0.300 88 F C 2.326 178.030 175.800 -0.160 0.000 1.090 88 F CA 1.166 58.961 58.000 -0.342 0.000 1.293 88 F CB -1.713 37.007 39.000 -0.466 0.000 1.013 88 F HN 0.381 nan 8.300 nan 0.000 0.486 89 Y N 0.627 120.875 120.300 -0.086 0.000 2.145 89 Y HA -0.211 4.343 4.550 0.005 0.000 0.286 89 Y C 2.227 178.048 175.900 -0.132 0.000 1.145 89 Y CA 1.405 59.458 58.100 -0.078 0.000 1.148 89 Y CB -0.592 37.814 38.460 -0.090 0.000 0.981 89 Y HN -0.098 nan 8.280 nan 0.000 0.507 90 I N 0.791 121.000 120.570 -0.602 0.000 2.163 90 I HA -0.314 3.860 4.170 0.005 0.000 0.243 90 I C 2.551 178.554 176.117 -0.190 0.000 1.085 90 I CA 1.565 62.539 61.300 -0.543 0.000 1.347 90 I CB -1.301 36.416 38.000 -0.470 0.000 1.044 90 I HN 0.378 nan 8.210 nan 0.000 0.408 91 I N 0.826 121.317 120.570 -0.131 0.000 2.179 91 I HA -0.319 3.855 4.170 0.005 0.000 0.242 91 I C 2.249 178.371 176.117 0.008 0.000 1.088 91 I CA 1.212 62.441 61.300 -0.119 0.000 1.357 91 I CB -0.502 37.374 38.000 -0.208 0.000 1.051 91 I HN 0.262 nan 8.210 nan 0.000 0.409 92 N N 0.688 119.412 118.700 0.041 0.000 2.104 92 N HA -0.182 4.562 4.740 0.005 0.000 0.190 92 N C 1.756 177.285 175.510 0.031 0.000 1.024 92 N CA 1.258 54.348 53.050 0.067 0.000 0.853 92 N CB -0.291 38.266 38.487 0.117 0.000 1.008 92 N HN 0.364 nan 8.380 nan 0.000 0.424 93 E N -0.422 119.759 120.200 -0.030 0.000 2.152 93 E HA -0.049 4.304 4.350 0.005 0.000 0.192 93 E C 1.600 178.240 176.600 0.067 0.000 0.983 93 E CA 1.290 57.680 56.400 -0.016 0.000 0.818 93 E CB -0.106 29.494 29.700 -0.166 0.000 0.758 93 E HN 0.609 nan 8.360 nan 0.000 0.467 94 T N -1.959 112.660 114.554 0.108 0.000 2.975 94 T HA -0.032 4.321 4.350 0.005 0.000 0.257 94 T C 1.351 176.190 174.700 0.231 0.000 1.003 94 T CA 0.366 62.596 62.100 0.218 0.000 0.932 94 T CB -0.304 68.676 68.868 0.186 0.000 1.087 94 T HN 0.095 nan 8.240 nan 0.000 0.512 95 N N 3.196 122.041 118.700 0.241 0.000 2.289 95 N HA -0.200 4.543 4.740 0.005 0.000 0.184 95 N C 1.680 177.222 175.510 0.053 0.000 1.016 95 N CA 1.337 54.564 53.050 0.296 0.000 0.872 95 N CB -0.589 38.012 38.487 0.190 0.000 0.973 95 N HN 0.654 nan 8.380 nan 0.000 0.433 96 K N -0.880 119.427 120.400 -0.154 0.000 2.442 96 K HA -0.149 4.174 4.320 0.005 0.000 0.198 96 K C 0.529 176.815 176.600 -0.524 0.000 1.042 96 K CA 0.943 57.015 56.287 -0.359 0.000 0.958 96 K CB -0.349 31.850 32.500 -0.501 0.000 0.766 96 K HN 0.405 nan 8.250 nan 0.000 0.474 97 Y N 0.954 121.179 120.300 -0.125 0.000 2.458 97 Y HA 0.320 4.873 4.550 0.005 0.000 0.256 97 Y C 0.766 176.686 175.900 0.033 0.000 1.159 97 Y CA -0.606 57.383 58.100 -0.186 0.000 1.261 97 Y CB 0.783 39.131 38.460 -0.187 0.000 1.119 97 Y HN 0.095 nan 8.280 nan 0.000 0.524 98 A N 0.558 123.433 122.820 0.092 0.000 2.260 98 A HA 0.360 4.683 4.320 0.005 0.000 0.314 98 A C 0.709 178.333 177.584 0.066 0.000 1.257 98 A CA -0.431 51.598 52.037 -0.013 0.000 0.871 98 A CB 0.675 19.478 19.000 -0.329 0.000 1.166 98 A HN 0.362 nan 8.150 nan 0.000 0.522 99 L N 3.112 124.388 121.223 0.088 0.000 2.056 99 L HA 0.079 4.423 4.340 0.005 0.000 0.207 99 L C 1.212 178.152 176.870 0.117 0.000 1.078 99 L CA 2.848 57.755 54.840 0.112 0.000 0.749 99 L CB -0.359 41.776 42.059 0.126 0.000 0.901 99 L HN 0.882 nan 8.230 nan 0.000 0.433 100 T N -4.550 110.048 114.554 0.074 0.000 2.841 100 T HA 0.483 4.837 4.350 0.005 0.000 0.296 100 T C -0.768 173.931 174.700 -0.003 0.000 1.166 100 T CA -0.685 61.502 62.100 0.145 0.000 1.007 100 T CB 1.156 70.161 68.868 0.229 0.000 1.253 100 T HN -0.104 nan 8.240 nan 0.000 0.511 101 F N 0.666 120.645 119.950 0.047 0.000 2.508 101 F HA 0.715 5.245 4.527 0.005 0.000 0.325 101 F C 0.278 176.086 175.800 0.013 0.000 1.090 101 F CA -0.799 57.202 58.000 0.002 0.000 0.945 101 F CB 2.365 41.326 39.000 -0.066 0.000 1.156 101 F HN 0.700 nan 8.300 nan 0.000 0.463 102 K N 3.517 124.025 120.400 0.179 0.000 2.413 102 K HA 0.638 4.961 4.320 0.005 0.000 0.257 102 K C -1.555 175.163 176.600 0.197 0.000 0.946 102 K CA -0.740 55.646 56.287 0.166 0.000 0.823 102 K CB 1.006 33.573 32.500 0.112 0.000 1.109 102 K HN 0.545 nan 8.250 nan 0.000 0.427 103 M N 3.322 123.066 119.600 0.240 0.000 2.149 103 M HA 0.272 4.756 4.480 0.005 0.000 0.342 103 M C -0.375 176.167 176.300 0.403 0.000 1.068 103 M CA -0.694 54.801 55.300 0.324 0.000 0.991 103 M CB 1.301 34.059 32.600 0.263 0.000 1.596 103 M HN 0.416 nan 8.290 nan 0.000 0.439 104 N N 2.259 121.241 118.700 0.469 0.000 2.408 104 N HA 0.057 4.800 4.740 0.005 0.000 0.257 104 N C 0.586 176.512 175.510 0.693 0.000 1.064 104 N CA 0.052 53.419 53.050 0.528 0.000 0.952 104 N CB 0.371 39.182 38.487 0.541 0.000 1.093 104 N HN 0.671 nan 8.380 nan 0.000 0.490 105 F N 4.472 124.667 119.950 0.409 0.000 2.147 105 F HA -0.279 4.252 4.527 0.006 0.000 0.301 105 F C 2.050 178.080 175.800 0.384 0.000 1.084 105 F CA 1.960 60.196 58.000 0.393 0.000 1.268 105 F CB -0.017 39.113 39.000 0.216 0.000 1.009 105 F HN 0.667 nan 8.300 nan 0.000 0.486 106 A N -0.529 122.493 122.820 0.336 0.000 2.024 106 A HA -0.204 4.119 4.320 0.005 0.000 0.220 106 A C 1.934 179.392 177.584 -0.209 0.000 1.164 106 A CA 1.694 53.738 52.037 0.012 0.000 0.643 106 A CB -1.436 17.493 19.000 -0.118 0.000 0.806 106 A HN 0.461 nan 8.150 nan 0.000 0.451 107 F N -2.507 117.470 119.950 0.044 0.000 2.615 107 F HA 0.047 4.577 4.527 0.005 0.000 0.297 107 F C 1.495 177.200 175.800 -0.158 0.000 1.124 107 F CA 0.723 58.664 58.000 -0.098 0.000 1.451 107 F CB -0.150 38.764 39.000 -0.143 0.000 1.103 107 F HN 0.304 nan 8.300 nan 0.000 0.569 108 Y N -2.027 118.361 120.300 0.147 0.000 2.449 108 Y HA 0.147 4.700 4.550 0.005 0.000 0.254 108 Y C 1.818 177.690 175.900 -0.047 0.000 1.140 108 Y CA -0.100 58.091 58.100 0.151 0.000 1.272 108 Y CB 0.085 38.559 38.460 0.023 0.000 1.114 108 Y HN -0.005 nan 8.280 nan 0.000 0.525 109 I N 1.051 121.520 120.570 -0.168 0.000 3.645 109 I HA 0.105 4.278 4.170 0.005 0.000 0.300 109 I C -1.090 174.930 176.117 -0.162 0.000 1.260 109 I CA -0.622 60.568 61.300 -0.184 0.000 1.365 109 I CB -0.481 37.366 38.000 -0.254 0.000 1.077 109 I HN -0.127 nan 8.210 nan 0.000 0.439 110 P HA -0.064 nan 4.420 nan 0.000 0.241 110 P C 0.337 177.325 177.300 -0.519 0.000 1.191 110 P CA 1.196 63.996 63.100 -0.500 0.000 0.771 110 P CB -0.217 31.084 31.700 -0.665 0.000 0.929 111 Y N -0.599 119.741 120.300 0.067 0.000 2.507 111 Y HA 0.455 5.009 4.550 0.006 0.000 0.254 111 Y C 1.787 177.730 175.900 0.072 0.000 1.171 111 Y CA 0.182 58.310 58.100 0.047 0.000 1.238 111 Y CB -0.292 38.232 38.460 0.108 0.000 1.148 111 Y HN 0.056 nan 8.280 nan 0.000 0.525 112 G N 0.718 109.600 108.800 0.137 0.000 2.499 112 G HA2 -0.352 3.611 3.960 0.005 0.000 0.232 112 G HA3 -0.352 3.611 3.960 0.005 0.000 0.232 112 G C 1.226 176.221 174.900 0.158 0.000 1.251 112 G CA 0.204 45.373 45.100 0.116 0.000 0.917 112 G HN 0.507 nan 8.290 nan 0.000 0.580 113 S N -0.461 115.318 115.700 0.132 0.000 2.399 113 S HA -0.029 4.444 4.470 0.005 0.000 0.231 113 S C 2.478 177.189 174.600 0.186 0.000 1.022 113 S CA 2.470 60.746 58.200 0.126 0.000 0.983 113 S CB -0.301 62.946 63.200 0.079 0.000 0.803 113 S HN 2.003 nan 8.310 nan 0.000 0.480 114 V N 2.797 122.859 119.914 0.248 0.000 2.282 114 V HA -0.111 4.013 4.120 0.005 0.000 0.249 114 V C 2.485 178.816 176.094 0.395 0.000 1.057 114 V CA 2.439 64.939 62.300 0.334 0.000 1.032 114 V CB -1.455 30.636 31.823 0.448 0.000 0.645 114 V HN 0.630 nan 8.190 nan 0.000 0.447 115 G N -0.558 108.531 108.800 0.482 0.000 2.471 115 G HA2 -0.146 3.818 3.960 0.005 0.000 0.219 115 G HA3 -0.146 3.818 3.960 0.005 0.000 0.219 115 G C 1.385 176.447 174.900 0.270 0.000 1.125 115 G CA 0.874 46.244 45.100 0.450 0.000 0.775 115 G HN 0.501 nan 8.290 nan 0.000 0.548 116 I N 1.442 122.153 120.570 0.237 0.000 2.500 116 I HA -0.005 4.169 4.170 0.005 0.000 0.252 116 I C 1.956 178.214 176.117 0.234 0.000 1.142 116 I CA 0.494 61.929 61.300 0.226 0.000 1.451 116 I CB -0.746 37.377 38.000 0.205 0.000 1.093 116 I HN 0.044 nan 8.210 nan 0.000 0.430 117 D N 1.022 121.550 120.400 0.213 0.000 2.117 117 D HA -0.120 4.524 4.640 0.005 0.000 0.197 117 D C 2.474 178.903 176.300 0.214 0.000 0.987 117 D CA 1.009 55.140 54.000 0.217 0.000 0.829 117 D CB -0.111 40.780 40.800 0.151 0.000 0.961 117 D HN 0.111 nan 8.370 nan 0.000 0.460 118 V N 1.095 121.085 119.914 0.126 0.000 2.295 118 V HA -0.225 3.898 4.120 0.005 0.000 0.246 118 V C 2.507 178.513 176.094 -0.146 0.000 1.049 118 V CA 1.150 63.342 62.300 -0.180 0.000 1.024 118 V CB -0.487 30.917 31.823 -0.698 0.000 0.648 118 V HN 0.139 nan 8.190 nan 0.000 0.447 119 L N 0.610 121.786 121.223 -0.077 0.000 2.046 119 L HA -0.166 4.177 4.340 0.005 0.000 0.208 119 L C 2.427 179.324 176.870 0.044 0.000 1.077 119 L CA 2.317 57.051 54.840 -0.176 0.000 0.747 119 L CB -0.790 41.142 42.059 -0.212 0.000 0.896 119 L HN 0.302 nan 8.230 nan 0.000 0.432 120 K N -0.090 120.364 120.400 0.089 0.000 2.063 120 K HA -0.185 4.138 4.320 0.005 0.000 0.208 120 K C 1.874 178.501 176.600 0.046 0.000 1.048 120 K CA 1.848 58.160 56.287 0.041 0.000 0.928 120 K CB -0.468 32.082 32.500 0.083 0.000 0.713 120 K HN 0.379 nan 8.250 nan 0.000 0.442 121 N N -0.049 118.692 118.700 0.068 0.000 2.270 121 N HA -0.090 4.654 4.740 0.005 0.000 0.181 121 N C 1.678 177.309 175.510 0.200 0.000 1.016 121 N CA 1.184 54.307 53.050 0.122 0.000 0.870 121 N CB -0.201 38.341 38.487 0.091 0.000 0.979 121 N HN 0.028 nan 8.380 nan 0.000 0.431 122 V N 0.589 120.558 119.914 0.091 0.000 2.295 122 V HA -0.200 3.923 4.120 0.005 0.000 0.246 122 V C 1.852 177.951 176.094 0.009 0.000 1.049 122 V CA 1.409 63.752 62.300 0.073 0.000 1.024 122 V CB -0.599 31.175 31.823 -0.081 0.000 0.648 122 V HN 0.120 nan 8.190 nan 0.000 0.447 123 F N 0.389 120.304 119.950 -0.060 0.000 2.206 123 F HA -0.105 4.425 4.527 0.005 0.000 0.298 123 F C 2.260 178.037 175.800 -0.039 0.000 1.090 123 F CA 1.586 59.537 58.000 -0.081 0.000 1.323 123 F CB -0.503 38.392 39.000 -0.174 0.000 1.028 123 F HN 0.194 nan 8.300 nan 0.000 0.492 124 D N -0.939 119.534 120.400 0.122 0.000 2.104 124 D HA -0.248 4.395 4.640 0.005 0.000 0.194 124 D C 2.029 178.400 176.300 0.118 0.000 0.994 124 D CA 1.367 55.409 54.000 0.070 0.000 0.830 124 D CB -0.747 40.084 40.800 0.051 0.000 0.959 124 D HN 0.233 nan 8.370 nan 0.000 0.452 125 Y N 1.197 121.483 120.300 -0.023 0.000 2.097 125 Y HA -0.148 4.405 4.550 0.005 0.000 0.282 125 Y C 2.275 178.076 175.900 -0.165 0.000 1.152 125 Y CA 1.249 59.277 58.100 -0.120 0.000 1.136 125 Y CB -0.533 37.827 38.460 -0.167 0.000 0.975 125 Y HN -0.068 nan 8.280 nan 0.000 0.498 126 L N -1.516 119.615 121.223 -0.153 0.000 2.083 126 L HA -0.266 4.077 4.340 0.005 0.000 0.209 126 L C 2.271 179.026 176.870 -0.191 0.000 1.083 126 L CA 1.698 56.373 54.840 -0.274 0.000 0.752 126 L CB -0.854 41.015 42.059 -0.317 0.000 0.899 126 L HN 0.277 nan 8.230 nan 0.000 0.433 127 Y N 0.877 121.058 120.300 -0.199 0.000 2.181 127 Y HA -0.244 4.309 4.550 0.005 0.000 0.288 127 Y C 2.646 178.397 175.900 -0.248 0.000 1.146 127 Y CA 1.559 59.565 58.100 -0.156 0.000 1.164 127 Y CB 0.092 38.500 38.460 -0.087 0.000 0.982 127 Y HN 0.122 nan 8.280 nan 0.000 0.515 128 E N 0.305 120.387 120.200 -0.197 0.000 2.106 128 E HA -0.165 4.188 4.350 0.005 0.000 0.192 128 E C 2.166 178.246 176.600 -0.866 0.000 0.984 128 E CA 1.249 57.333 56.400 -0.527 0.000 0.806 128 E CB -0.423 28.971 29.700 -0.510 0.000 0.750 128 E HN 0.542 nan 8.360 nan 0.000 0.458 129 L N 0.744 121.543 121.223 -0.707 0.000 2.465 129 L HA 0.002 4.345 4.340 0.005 0.000 0.224 129 L C 0.975 177.625 176.870 -0.366 0.000 1.145 129 L CA 0.231 54.739 54.840 -0.553 0.000 0.834 129 L CB -0.497 41.267 42.059 -0.493 0.000 0.944 129 L HN 0.265 nan 8.230 nan 0.000 0.451 130 N N 0.756 119.235 118.700 -0.369 0.000 2.754 130 N HA -0.205 4.538 4.740 0.005 0.000 0.248 130 N C -0.270 175.152 175.510 -0.146 0.000 1.093 130 N CA -0.091 52.790 53.050 -0.282 0.000 0.699 130 N CB -0.677 37.660 38.487 -0.250 0.000 1.016 130 N HN 0.279 nan 8.380 nan 0.000 0.552 131 I N 1.147 121.647 120.570 -0.118 0.000 2.336 131 I HA 0.350 4.523 4.170 0.005 0.000 0.292 131 I C -2.031 174.131 176.117 0.075 0.000 0.991 131 I CA -2.067 59.238 61.300 0.007 0.000 1.227 131 I CB 1.425 39.451 38.000 0.042 0.000 1.366 131 I HN -0.040 nan 8.210 nan 0.000 0.466 132 P HA 0.040 nan 4.420 nan 0.000 0.266 132 P C -0.703 176.761 177.300 0.274 0.000 1.195 132 P CA 0.025 63.307 63.100 0.302 0.000 0.768 132 P CB 0.427 32.378 31.700 0.419 0.000 0.838 133 T N 0.548 115.229 114.554 0.212 0.000 2.893 133 T HA 0.774 5.127 4.350 0.005 0.000 0.291 133 T C -0.398 174.392 174.700 0.150 0.000 1.028 133 T CA -0.796 61.382 62.100 0.130 0.000 0.995 133 T CB 0.963 69.847 68.868 0.027 0.000 1.051 133 T HN 0.124 nan 8.240 nan 0.000 0.470 134 I N 2.242 122.934 120.570 0.203 0.000 2.466 134 I HA 0.377 4.550 4.170 0.005 0.000 0.289 134 I C -1.047 175.239 176.117 0.282 0.000 1.026 134 I CA -1.177 60.259 61.300 0.227 0.000 1.078 134 I CB 2.124 40.274 38.000 0.249 0.000 1.249 134 I HN 0.503 nan 8.210 nan 0.000 0.429 135 L N 6.148 127.509 121.223 0.229 0.000 2.261 135 L HA 0.364 4.707 4.340 0.005 0.000 0.289 135 L C -0.308 176.658 176.870 0.160 0.000 1.059 135 L CA 0.132 55.101 54.840 0.215 0.000 0.816 135 L CB 0.536 42.556 42.059 -0.064 0.000 1.191 135 L HN 0.429 nan 8.230 nan 0.000 0.431 136 D N 5.203 125.737 120.400 0.222 0.000 2.380 136 D HA 0.179 4.822 4.640 0.005 0.000 0.230 136 D C 0.236 176.655 176.300 0.199 0.000 1.154 136 D CA 0.223 54.340 54.000 0.195 0.000 0.859 136 D CB 0.878 41.802 40.800 0.207 0.000 1.045 136 D HN 0.709 nan 8.370 nan 0.000 0.495 137 M N 2.199 121.857 119.600 0.097 0.000 2.193 137 M HA 0.119 4.603 4.480 0.005 0.000 0.365 137 M C -0.160 176.111 176.300 -0.048 0.000 0.877 137 M CA -0.184 55.126 55.300 0.017 0.000 1.077 137 M CB 0.300 32.806 32.600 -0.156 0.000 1.967 137 M HN 0.168 nan 8.290 nan 0.000 0.668 138 K N 2.427 122.834 120.400 0.011 0.000 3.278 138 K HA -0.169 4.154 4.320 0.005 0.000 0.270 138 K C -0.186 176.391 176.600 -0.039 0.000 0.955 138 K CA 0.675 56.979 56.287 0.028 0.000 0.723 138 K CB -2.081 30.454 32.500 0.057 0.000 1.382 138 K HN 0.688 nan 8.250 nan 0.000 0.461 139 I N -0.866 119.630 120.570 -0.123 0.000 2.882 139 I HA 0.272 4.445 4.170 0.005 0.000 0.286 139 I C 0.387 176.479 176.117 -0.042 0.000 1.139 139 I CA -0.386 60.781 61.300 -0.221 0.000 1.379 139 I CB 0.817 38.566 38.000 -0.418 0.000 1.410 139 I HN 0.262 nan 8.210 nan 0.000 0.594 140 N N 2.563 121.268 118.700 0.008 0.000 2.666 140 N HA 0.398 5.141 4.740 0.005 0.000 0.260 140 N C -1.782 173.797 175.510 0.114 0.000 1.077 140 N CA -0.596 52.500 53.050 0.075 0.000 1.026 140 N CB 2.079 40.611 38.487 0.075 0.000 1.653 140 N HN 0.906 nan 8.380 nan 0.000 0.533 141 D N 0.537 121.004 120.400 0.112 0.000 2.792 141 D HA 0.313 4.956 4.640 0.005 0.000 0.335 141 D C -0.358 175.978 176.300 0.060 0.000 1.353 141 D CA -0.466 53.588 54.000 0.090 0.000 0.839 141 D CB 1.964 42.832 40.800 0.112 0.000 1.396 141 D HN 0.553 nan 8.370 nan 0.000 0.479 142 I N -0.970 119.621 120.570 0.035 0.000 3.060 142 I HA 0.395 4.569 4.170 0.005 0.000 0.285 142 I C 1.596 177.727 176.117 0.024 0.000 1.190 142 I CA 0.132 61.445 61.300 0.021 0.000 1.363 142 I CB 0.396 38.399 38.000 0.006 0.000 1.396 142 I HN 0.404 nan 8.210 nan 0.000 0.607 143 G N 2.484 111.297 108.800 0.021 0.000 2.476 143 G HA2 -0.342 3.621 3.960 0.005 0.000 0.218 143 G HA3 -0.342 3.621 3.960 0.005 0.000 0.218 143 G C 1.345 176.251 174.900 0.011 0.000 1.164 143 G CA 1.228 46.343 45.100 0.026 0.000 0.768 143 G HN 0.946 nan 8.290 nan 0.000 0.560 144 N N -0.122 118.576 118.700 -0.004 0.000 2.166 144 N HA -0.120 4.623 4.740 0.005 0.000 0.186 144 N C 2.090 177.574 175.510 -0.042 0.000 1.019 144 N CA 1.749 54.787 53.050 -0.020 0.000 0.856 144 N CB -0.087 38.386 38.487 -0.024 0.000 0.993 144 N HN 0.268 nan 8.380 nan 0.000 0.426 145 T N 0.823 115.350 114.554 -0.045 0.000 2.809 145 T HA -0.067 4.287 4.350 0.005 0.000 0.260 145 T C 2.003 176.632 174.700 -0.118 0.000 1.039 145 T CA 1.347 63.392 62.100 -0.091 0.000 1.141 145 T CB -0.248 68.579 68.868 -0.070 0.000 0.869 145 T HN 0.334 nan 8.240 nan 0.000 0.437 146 V N 2.064 121.970 119.914 -0.014 0.000 2.759 146 V HA -0.121 4.003 4.120 0.005 0.000 0.256 146 V C 2.187 178.310 176.094 0.048 0.000 1.080 146 V CA 1.634 63.979 62.300 0.075 0.000 1.101 146 V CB -1.081 30.843 31.823 0.168 0.000 0.698 146 V HN 0.600 nan 8.190 nan 0.000 0.477 147 K N 0.927 121.328 120.400 0.002 0.000 2.280 147 K HA -0.148 4.176 4.320 0.005 0.000 0.202 147 K C 1.725 178.307 176.600 -0.029 0.000 1.047 147 K CA 1.724 58.014 56.287 0.006 0.000 0.942 147 K CB -0.657 31.839 32.500 -0.007 0.000 0.739 147 K HN 0.510 nan 8.250 nan 0.000 0.457 148 N N 0.380 119.007 118.700 -0.121 0.000 2.216 148 N HA -0.114 4.629 4.740 0.005 0.000 0.183 148 N C 1.474 176.902 175.510 -0.136 0.000 1.017 148 N CA 1.180 54.121 53.050 -0.182 0.000 0.861 148 N CB -0.222 38.073 38.487 -0.320 0.000 0.986 148 N HN 0.274 nan 8.380 nan 0.000 0.428 149 Y N 1.632 121.915 120.300 -0.029 0.000 2.220 149 Y HA 0.016 4.569 4.550 0.005 0.000 0.291 149 Y C 2.602 178.490 175.900 -0.020 0.000 1.129 149 Y CA 0.575 58.660 58.100 -0.025 0.000 1.161 149 Y CB -0.567 37.859 38.460 -0.056 0.000 0.997 149 Y HN -0.020 nan 8.280 nan 0.000 0.522 150 R N 0.944 121.549 120.500 0.176 0.000 2.113 150 R HA -0.270 4.073 4.340 0.005 0.000 0.244 150 R C 2.336 178.675 176.300 0.064 0.000 1.142 150 R CA 2.249 58.450 56.100 0.168 0.000 0.953 150 R CB -0.249 30.154 30.300 0.170 0.000 0.860 150 R HN 0.316 nan 8.270 nan 0.000 0.438 151 K N -0.534 119.894 120.400 0.046 0.000 2.026 151 K HA -0.195 4.128 4.320 0.005 0.000 0.208 151 K C 2.032 178.657 176.600 0.041 0.000 1.048 151 K CA 1.652 57.956 56.287 0.029 0.000 0.929 151 K CB -0.372 32.139 32.500 0.020 0.000 0.713 151 K HN 0.140 nan 8.250 nan 0.000 0.439 152 F N 1.654 121.549 119.950 -0.091 0.000 2.126 152 F HA -0.167 4.363 4.527 0.005 0.000 0.299 152 F C 1.725 177.426 175.800 -0.164 0.000 1.096 152 F CA 1.489 59.434 58.000 -0.092 0.000 1.255 152 F CB -0.164 38.779 39.000 -0.096 0.000 0.997 152 F HN 0.011 nan 8.300 nan 0.000 0.479 153 I N -1.534 118.760 120.570 -0.459 0.000 2.339 153 I HA -0.218 3.955 4.170 0.005 0.000 0.245 153 I C 1.788 177.355 176.117 -0.917 0.000 1.096 153 I CA 0.998 61.755 61.300 -0.906 0.000 1.408 153 I CB -0.375 37.025 38.000 -1.001 0.000 1.092 153 I HN -0.002 nan 8.210 nan 0.000 0.423 154 F N 0.310 119.988 119.950 -0.454 0.000 2.656 154 F HA 0.092 4.622 4.527 0.005 0.000 0.291 154 F C 2.268 177.856 175.800 -0.353 0.000 1.122 154 F CA 0.433 58.090 58.000 -0.572 0.000 1.427 154 F CB -0.129 38.094 39.000 -1.295 0.000 1.125 154 F HN -0.018 nan 8.300 nan 0.000 0.583 155 E N -1.421 118.718 120.200 -0.102 0.000 2.152 155 E HA -0.081 4.273 4.350 0.005 0.000 0.195 155 E C 1.574 178.136 176.600 -0.064 0.000 0.934 155 E CA 0.466 56.844 56.400 -0.038 0.000 0.869 155 E CB -0.382 29.329 29.700 0.019 0.000 0.842 155 E HN 0.332 nan 8.360 nan 0.000 0.472 156 Y N 1.798 121.974 120.300 -0.207 0.000 2.153 156 Y HA -0.047 4.506 4.550 0.005 0.000 0.289 156 Y C 1.970 177.679 175.900 -0.317 0.000 1.127 156 Y CA 1.349 59.325 58.100 -0.207 0.000 1.131 156 Y CB -0.021 38.372 38.460 -0.112 0.000 0.995 156 Y HN -0.105 nan 8.280 nan 0.000 0.505 157 L N 0.121 121.026 121.223 -0.531 0.000 2.341 157 L HA -0.064 4.279 4.340 0.005 0.000 0.214 157 L C 0.749 177.372 176.870 -0.413 0.000 1.115 157 L CA 0.877 55.311 54.840 -0.677 0.000 0.820 157 L CB -0.330 40.987 42.059 -1.237 0.000 0.944 157 L HN 0.137 nan 8.230 nan 0.000 0.452 158 K N 0.009 120.208 120.400 -0.336 0.000 3.117 158 K HA -0.165 4.158 4.320 0.005 0.000 0.269 158 K C 0.404 177.008 176.600 0.007 0.000 1.098 158 K CA 0.296 56.488 56.287 -0.158 0.000 0.785 158 K CB -1.912 30.413 32.500 -0.291 0.000 1.242 158 K HN 0.249 nan 8.250 nan 0.000 0.491 159 S N 0.591 116.206 115.700 -0.141 0.000 2.568 159 S HA -0.003 4.470 4.470 0.005 0.000 0.282 159 S C 1.155 175.803 174.600 0.081 0.000 1.338 159 S CA -0.365 57.837 58.200 0.003 0.000 1.045 159 S CB 0.630 63.637 63.200 -0.321 0.000 0.873 159 S HN 0.175 nan 8.310 nan 0.000 0.516 160 D N 1.039 121.445 120.400 0.010 0.000 2.234 160 D HA 0.088 4.731 4.640 0.005 0.000 0.205 160 D C 0.681 176.735 176.300 -0.410 0.000 0.962 160 D CA 0.875 54.728 54.000 -0.246 0.000 0.855 160 D CB 0.174 40.642 40.800 -0.552 0.000 0.951 160 D HN 0.587 nan 8.370 nan 0.000 0.500 161 S N -1.126 114.450 115.700 -0.206 0.000 2.636 161 S HA 0.573 5.046 4.470 0.005 0.000 0.268 161 S C -0.731 173.886 174.600 0.029 0.000 1.159 161 S CA -0.923 57.236 58.200 -0.068 0.000 0.815 161 S CB 1.962 64.955 63.200 -0.346 0.000 1.130 161 S HN 0.302 nan 8.310 nan 0.000 0.471 162 C N -0.180 119.211 119.300 0.151 0.000 3.332 162 C HA 0.955 5.418 4.460 0.005 0.000 0.329 162 C C -0.104 175.029 174.990 0.239 0.000 1.434 162 C CA -0.015 59.067 59.018 0.107 0.000 1.314 162 C CB 0.723 28.409 27.740 -0.090 0.000 1.664 162 C HN 1.428 nan 8.230 nan 0.000 0.457 163 T N -0.300 114.367 114.554 0.189 0.000 2.925 163 T HA 0.790 5.143 4.350 0.005 0.000 0.285 163 T C -0.687 174.095 174.700 0.136 0.000 1.021 163 T CA -0.520 61.713 62.100 0.222 0.000 1.042 163 T CB 1.367 70.351 68.868 0.192 0.000 1.037 163 T HN 1.307 nan 8.240 nan 0.000 0.481 164 V N 2.188 122.197 119.914 0.158 0.000 2.808 164 V HA 0.514 4.637 4.120 0.005 0.000 0.308 164 V C -0.881 175.292 176.094 0.131 0.000 1.099 164 V CA -1.066 61.305 62.300 0.118 0.000 0.920 164 V CB 2.165 34.067 31.823 0.133 0.000 1.014 164 V HN 1.024 nan 8.190 nan 0.000 0.425 165 N N 3.980 122.743 118.700 0.105 0.000 2.469 165 N HA 0.361 5.104 4.740 0.005 0.000 0.253 165 N C 0.285 175.873 175.510 0.130 0.000 0.970 165 N CA -0.569 52.554 53.050 0.122 0.000 0.940 165 N CB 1.475 40.023 38.487 0.103 0.000 1.128 165 N HN 0.804 nan 8.380 nan 0.000 0.503 166 I N 1.373 122.027 120.570 0.142 0.000 3.806 166 I HA 0.143 4.316 4.170 0.005 0.000 0.321 166 I C 1.000 177.183 176.117 0.110 0.000 1.315 166 I CA -0.498 60.871 61.300 0.115 0.000 1.148 166 I CB -0.391 37.671 38.000 0.104 0.000 1.028 166 I HN 0.335 nan 8.210 nan 0.000 0.415 167 Y N 1.901 122.218 120.300 0.029 0.000 2.207 167 Y HA -0.217 4.334 4.550 0.002 0.000 0.287 167 Y C 2.316 178.212 175.900 -0.006 0.000 1.156 167 Y CA 1.920 60.022 58.100 0.003 0.000 1.182 167 Y CB -0.122 38.327 38.460 -0.017 0.000 0.979 167 Y HN 0.212 nan 8.280 nan 0.000 0.521 168 M N -0.540 119.034 119.600 -0.044 0.000 2.213 168 M HA 0.017 4.500 4.480 0.005 0.000 0.263 168 M C 0.935 177.154 176.300 -0.135 0.000 1.062 168 M CA 1.491 56.724 55.300 -0.112 0.000 1.105 168 M CB -0.374 32.223 32.600 -0.004 0.000 1.385 168 M HN 0.414 nan 8.290 nan 0.000 0.417 169 G N -1.486 107.265 108.800 -0.082 0.000 2.353 169 G HA2 0.022 3.985 3.960 0.005 0.000 0.308 169 G HA3 0.022 3.985 3.960 0.005 0.000 0.308 169 G C 0.042 174.937 174.900 -0.009 0.000 1.418 169 G CA -0.166 44.895 45.100 -0.064 0.000 0.966 169 G HN 0.126 nan 8.290 nan 0.000 0.638 170 T N -1.853 112.699 114.554 -0.004 0.000 3.081 170 T HA 0.056 4.410 4.350 0.005 0.000 0.255 170 T C 1.676 176.392 174.700 0.028 0.000 1.113 170 T CA 1.240 63.355 62.100 0.025 0.000 1.082 170 T CB 0.011 68.895 68.868 0.027 0.000 0.939 170 T HN 0.287 nan 8.240 nan 0.000 0.506 171 N N 2.193 120.898 118.700 0.008 0.000 2.364 171 N HA -0.020 4.723 4.740 0.005 0.000 0.183 171 N C 1.898 177.433 175.510 0.041 0.000 1.022 171 N CA 1.397 54.455 53.050 0.013 0.000 0.883 171 N CB -0.515 37.967 38.487 -0.008 0.000 0.965 171 N HN 0.768 nan 8.380 nan 0.000 0.438 172 M N -0.866 118.761 119.600 0.045 0.000 2.202 172 M HA -0.104 4.379 4.480 0.005 0.000 0.262 172 M C 1.543 177.896 176.300 0.089 0.000 1.063 172 M CA 1.504 56.843 55.300 0.065 0.000 1.097 172 M CB -0.671 31.970 32.600 0.069 0.000 1.382 172 M HN -0.035 nan 8.290 nan 0.000 0.413 173 L N 0.660 121.938 121.223 0.091 0.000 2.187 173 L HA -0.157 4.186 4.340 0.005 0.000 0.213 173 L C 2.463 179.408 176.870 0.124 0.000 1.100 173 L CA 1.358 56.263 54.840 0.108 0.000 0.765 173 L CB -0.758 41.361 42.059 0.101 0.000 0.904 173 L HN 0.428 nan 8.230 nan 0.000 0.437 174 K N -0.398 120.076 120.400 0.123 0.000 2.283 174 K HA -0.115 4.208 4.320 0.005 0.000 0.202 174 K C 0.823 177.519 176.600 0.160 0.000 1.048 174 K CA 0.897 57.278 56.287 0.158 0.000 0.948 174 K CB 0.014 32.601 32.500 0.145 0.000 0.742 174 K HN 0.341 nan 8.250 nan 0.000 0.458 175 D N -0.349 120.123 120.400 0.119 0.000 2.398 175 D HA 0.150 4.793 4.640 0.005 0.000 0.210 175 D C 1.319 177.689 176.300 0.117 0.000 1.094 175 D CA 0.327 54.384 54.000 0.095 0.000 0.839 175 D CB 0.612 41.455 40.800 0.071 0.000 0.963 175 D HN 0.171 nan 8.370 nan 0.000 0.506 176 I N -0.649 120.007 120.570 0.143 0.000 3.570 176 I HA -0.032 4.141 4.170 0.005 0.000 0.270 176 I C 1.617 177.833 176.117 0.167 0.000 1.162 176 I CA 0.332 61.743 61.300 0.186 0.000 1.413 176 I CB 0.497 38.610 38.000 0.188 0.000 1.437 176 I HN -0.081 nan 8.210 nan 0.000 0.457 177 C N 0.467 119.845 119.300 0.130 0.000 2.626 177 C HA 0.127 4.590 4.460 0.005 0.000 0.266 177 C C 0.211 175.262 174.990 0.102 0.000 1.317 177 C CA -0.007 59.057 59.018 0.076 0.000 1.716 177 C CB -1.549 26.229 27.740 0.063 0.000 1.819 177 C HN 0.387 nan 8.230 nan 0.000 0.578 178 Y N 0.607 120.869 120.300 -0.062 0.000 2.479 178 Y HA 0.509 5.062 4.550 0.005 0.000 0.338 178 Y C -1.494 174.317 175.900 -0.148 0.000 1.055 178 Y CA -1.318 56.635 58.100 -0.245 0.000 1.023 178 Y CB 0.900 39.215 38.460 -0.242 0.000 1.287 178 Y HN 0.010 nan 8.280 nan 0.000 0.447 179 D N 4.331 124.154 120.400 -0.961 0.000 2.462 179 D HA 0.197 4.840 4.640 0.005 0.000 0.245 179 D C 0.346 175.986 176.300 -1.100 0.000 1.122 179 D CA -0.127 53.460 54.000 -0.688 0.000 0.864 179 D CB 1.527 42.148 40.800 -0.299 0.000 1.098 179 D HN 0.872 nan 8.370 nan 0.000 0.541 180 E N 2.162 121.889 120.200 -0.789 0.000 2.150 180 E HA -0.140 4.213 4.350 0.005 0.000 0.193 180 E C 1.061 177.493 176.600 -0.280 0.000 0.985 180 E CA 1.038 57.138 56.400 -0.500 0.000 0.814 180 E CB 0.435 30.072 29.700 -0.105 0.000 0.752 180 E HN 0.552 nan 8.360 nan 0.000 0.466 181 E N 0.075 120.141 120.200 -0.224 0.000 2.072 181 E HA -0.154 4.199 4.350 0.005 0.000 0.191 181 E C 1.639 178.158 176.600 -0.135 0.000 0.985 181 E CA 1.100 57.419 56.400 -0.134 0.000 0.801 181 E CB 0.152 29.794 29.700 -0.097 0.000 0.750 181 E HN 0.082 nan 8.360 nan 0.000 0.452 182 K N -0.040 120.248 120.400 -0.188 0.000 2.361 182 K HA 0.086 4.409 4.320 0.005 0.000 0.194 182 K C 0.169 176.662 176.600 -0.179 0.000 1.032 182 K CA 0.013 56.211 56.287 -0.148 0.000 1.048 182 K CB 0.243 32.672 32.500 -0.118 0.000 0.842 182 K HN 0.083 nan 8.250 nan 0.000 0.526 183 N N 1.933 120.456 118.700 -0.294 0.000 2.738 183 N HA -0.174 4.570 4.740 0.005 0.000 0.249 183 N C -1.396 173.951 175.510 -0.271 0.000 1.047 183 N CA 0.476 53.374 53.050 -0.253 0.000 0.707 183 N CB -0.406 38.064 38.487 -0.028 0.000 0.937 183 N HN 0.219 nan 8.380 nan 0.000 0.545 184 K N 1.090 121.191 120.400 -0.499 0.000 2.156 184 K HA 0.375 4.698 4.320 0.005 0.000 0.254 184 K C -0.926 175.160 176.600 -0.858 0.000 0.950 184 K CA -0.370 55.594 56.287 -0.537 0.000 0.849 184 K CB 0.991 33.184 32.500 -0.512 0.000 1.100 184 K HN 0.104 nan 8.250 nan 0.000 0.434 185 Y N 0.763 120.695 120.300 -0.614 0.000 2.468 185 Y HA 0.423 4.976 4.550 0.005 0.000 0.342 185 Y C -0.579 174.789 175.900 -0.887 0.000 1.021 185 Y CA -0.827 56.959 58.100 -0.524 0.000 1.079 185 Y CB 1.335 39.661 38.460 -0.225 0.000 1.226 185 Y HN 0.422 nan 8.280 nan 0.000 0.460 186 Y N -0.877 119.285 120.300 -0.229 0.000 2.609 186 Y HA 0.573 5.126 4.550 0.005 0.000 0.342 186 Y C -0.333 175.301 175.900 -0.442 0.000 1.058 186 Y CA -1.403 56.351 58.100 -0.576 0.000 1.055 186 Y CB 2.011 39.585 38.460 -1.476 0.000 1.292 186 Y HN 0.403 nan 8.280 nan 0.000 0.476 187 S N 0.564 116.084 115.700 -0.300 0.000 2.549 187 S HA 0.928 5.402 4.470 0.005 0.000 0.297 187 S C -0.766 173.676 174.600 -0.265 0.000 1.115 187 S CA -0.541 57.397 58.200 -0.438 0.000 1.059 187 S CB 1.434 64.193 63.200 -0.735 0.000 1.046 187 S HN 0.777 nan 8.310 nan 0.000 0.506 188 A N 1.566 124.195 122.820 -0.319 0.000 2.587 188 A HA 0.830 5.154 4.320 0.005 0.000 0.293 188 A C -1.858 175.600 177.584 -0.209 0.000 1.087 188 A CA -0.695 51.278 52.037 -0.108 0.000 0.692 188 A CB 0.863 19.908 19.000 0.074 0.000 1.291 188 A HN 0.627 nan 8.150 nan 0.000 0.407 189 F N 0.894 120.952 119.950 0.180 0.000 2.426 189 F HA 0.511 5.040 4.527 0.005 0.000 0.348 189 F C 0.567 176.496 175.800 0.214 0.000 1.124 189 F CA -0.629 57.510 58.000 0.232 0.000 1.008 189 F CB 2.160 41.314 39.000 0.256 0.000 1.139 189 F HN 0.521 nan 8.300 nan 0.000 0.452 190 V N 2.448 122.605 119.914 0.406 0.000 2.644 190 V HA 0.518 4.641 4.120 0.005 0.000 0.295 190 V C -0.116 176.173 176.094 0.325 0.000 1.053 190 V CA -1.082 61.413 62.300 0.325 0.000 0.987 190 V CB 1.355 33.349 31.823 0.285 0.000 1.006 190 V HN 0.617 nan 8.190 nan 0.000 0.472 191 L N 4.099 125.463 121.223 0.234 0.000 2.462 191 L HA 0.234 4.578 4.340 0.005 0.000 0.272 191 L C 0.832 177.805 176.870 0.172 0.000 1.166 191 L CA -0.013 54.942 54.840 0.192 0.000 0.880 191 L CB 0.970 43.116 42.059 0.145 0.000 1.142 191 L HN 0.656 nan 8.230 nan 0.000 0.473 192 V N 1.911 121.919 119.914 0.156 0.000 3.001 192 V HA 0.163 4.286 4.120 0.005 0.000 0.228 192 V C 0.086 176.230 176.094 0.084 0.000 1.204 192 V CA 0.463 62.830 62.300 0.111 0.000 1.247 192 V CB 0.576 32.422 31.823 0.038 0.000 1.093 192 V HN 0.719 nan 8.190 nan 0.000 0.504 193 K N 1.568 121.985 120.400 0.027 0.000 2.541 193 K HA 0.507 4.830 4.320 0.005 0.000 0.250 193 K C -0.479 176.101 176.600 -0.034 0.000 0.950 193 K CA -0.037 56.206 56.287 -0.073 0.000 0.805 193 K CB 1.649 33.996 32.500 -0.255 0.000 1.166 193 K HN 0.491 nan 8.250 nan 0.000 0.430 194 T N -0.516 114.022 114.554 -0.027 0.000 2.936 194 T HA 0.310 4.663 4.350 0.005 0.000 0.282 194 T C 0.988 175.666 174.700 -0.036 0.000 1.003 194 T CA -0.081 62.015 62.100 -0.007 0.000 1.005 194 T CB 1.271 70.152 68.868 0.022 0.000 1.097 194 T HN 0.592 nan 8.240 nan 0.000 0.532 195 T N -1.757 112.784 114.554 -0.022 0.000 3.065 195 T HA 0.084 4.438 4.350 0.005 0.000 0.252 195 T C 0.790 175.472 174.700 -0.029 0.000 1.099 195 T CA -0.476 61.602 62.100 -0.036 0.000 1.063 195 T CB -0.645 68.211 68.868 -0.019 0.000 0.948 195 T HN 0.776 nan 8.240 nan 0.000 0.506 196 N N 3.012 121.702 118.700 -0.017 0.000 2.479 196 N HA 0.065 4.808 4.740 0.005 0.000 0.257 196 N C -1.808 173.683 175.510 -0.032 0.000 1.232 196 N CA -1.329 51.712 53.050 -0.014 0.000 0.920 196 N CB 0.855 39.340 38.487 -0.005 0.000 1.105 196 N HN 0.108 nan 8.380 nan 0.000 0.444 197 P HA -0.144 nan 4.420 nan 0.000 0.220 197 P C 0.247 177.515 177.300 -0.053 0.000 1.148 197 P CA 1.341 64.419 63.100 -0.037 0.000 0.803 197 P CB 0.086 31.771 31.700 -0.025 0.000 0.782 198 D N -0.376 119.987 120.400 -0.061 0.000 2.427 198 D HA -0.009 4.634 4.640 0.005 0.000 0.224 198 D C 1.217 177.448 176.300 -0.114 0.000 1.157 198 D CA -0.000 53.944 54.000 -0.092 0.000 0.828 198 D CB -0.574 40.163 40.800 -0.104 0.000 0.974 198 D HN 0.143 nan 8.370 nan 0.000 0.498 199 S N -0.251 115.398 115.700 -0.085 0.000 2.442 199 S HA -0.094 4.380 4.470 0.005 0.000 0.236 199 S C 2.050 176.596 174.600 -0.089 0.000 1.007 199 S CA 0.571 58.727 58.200 -0.073 0.000 0.965 199 S CB -0.316 62.848 63.200 -0.060 0.000 0.773 199 S HN 0.332 nan 8.310 nan 0.000 0.504 200 A N 1.526 124.284 122.820 -0.104 0.000 2.067 200 A HA 0.189 4.512 4.320 0.005 0.000 0.219 200 A C 2.018 179.530 177.584 -0.121 0.000 1.158 200 A CA 0.890 52.872 52.037 -0.091 0.000 0.661 200 A CB -0.753 18.199 19.000 -0.079 0.000 0.801 200 A HN 0.609 nan 8.150 nan 0.000 0.452 201 I N -1.889 118.537 120.570 -0.240 0.000 2.264 201 I HA -0.262 3.911 4.170 0.005 0.000 0.248 201 I C 1.776 177.606 176.117 -0.479 0.000 1.111 201 I CA 1.734 62.773 61.300 -0.434 0.000 1.382 201 I CB 0.002 37.598 38.000 -0.672 0.000 1.060 201 I HN 0.368 nan 8.210 nan 0.000 0.418 202 F N -0.284 119.645 119.950 -0.034 0.000 2.537 202 F HA 0.112 4.640 4.527 0.002 0.000 0.277 202 F C 2.453 178.256 175.800 0.005 0.000 1.013 202 F CA 0.079 58.059 58.000 -0.034 0.000 1.332 202 F CB -0.925 38.014 39.000 -0.102 0.000 1.108 202 F HN -0.119 nan 8.300 nan 0.000 0.679 203 Q N 0.598 120.502 119.800 0.172 0.000 2.181 203 Q HA -0.174 4.169 4.340 0.005 0.000 0.205 203 Q C 1.607 177.717 176.000 0.184 0.000 0.980 203 Q CA 1.730 57.627 55.803 0.157 0.000 0.862 203 Q CB -0.090 28.699 28.738 0.085 0.000 0.905 203 Q HN 0.414 nan 8.270 nan 0.000 0.429 204 K N -1.000 119.464 120.400 0.108 0.000 2.367 204 K HA 0.099 4.422 4.320 0.005 0.000 0.198 204 K C 1.567 178.213 176.600 0.077 0.000 1.132 204 K CA 0.197 56.553 56.287 0.115 0.000 0.941 204 K CB 0.338 32.867 32.500 0.048 0.000 1.052 204 K HN -0.004 nan 8.250 nan 0.000 0.507 205 N N 1.202 119.932 118.700 0.050 0.000 2.188 205 N HA -0.035 4.709 4.740 0.005 0.000 0.184 205 N C 0.343 175.896 175.510 0.072 0.000 1.018 205 N CA 0.752 53.828 53.050 0.044 0.000 0.858 205 N CB -0.134 38.361 38.487 0.014 0.000 0.989 205 N HN 0.047 nan 8.380 nan 0.000 0.426 206 L N 0.898 122.189 121.223 0.114 0.000 2.426 206 L HA 0.163 4.506 4.340 0.005 0.000 0.271 206 L C 0.563 177.475 176.870 0.069 0.000 1.169 206 L CA -0.161 54.746 54.840 0.112 0.000 0.836 206 L CB 0.622 42.776 42.059 0.158 0.000 1.112 206 L HN 0.147 nan 8.230 nan 0.000 0.465 207 S N 3.619 119.346 115.700 0.046 0.000 2.607 207 S HA 0.679 5.152 4.470 0.005 0.000 0.273 207 S C -1.122 173.483 174.600 0.008 0.000 1.148 207 S CA -0.959 57.248 58.200 0.012 0.000 0.833 207 S CB 2.049 65.249 63.200 -0.000 0.000 1.130 207 S HN 0.543 nan 8.310 nan 0.000 0.470 208 L N 1.975 123.192 121.223 -0.012 0.000 2.376 208 L HA 0.437 4.780 4.340 0.005 0.000 0.275 208 L C -0.683 176.177 176.870 -0.017 0.000 0.987 208 L CA -0.155 54.680 54.840 -0.009 0.000 0.828 208 L CB 1.032 43.085 42.059 -0.011 0.000 1.249 208 L HN 1.058 nan 8.230 nan 0.000 0.409 209 D N 2.564 122.958 120.400 -0.009 0.000 3.685 209 D HA -0.342 4.301 4.640 0.005 0.000 0.152 209 D C 0.276 176.567 176.300 -0.015 0.000 0.966 209 D CA 1.783 55.777 54.000 -0.009 0.000 1.085 209 D CB -0.109 40.686 40.800 -0.010 0.000 0.521 209 D HN 0.785 nan 8.370 nan 0.000 0.543 210 N N 0.824 119.511 118.700 -0.022 0.000 2.321 210 N HA 0.169 4.913 4.740 0.005 0.000 0.242 210 N C -0.616 174.860 175.510 -0.056 0.000 1.141 210 N CA 0.017 53.051 53.050 -0.027 0.000 0.864 210 N CB 0.573 39.051 38.487 -0.015 0.000 1.100 210 N HN 0.079 nan 8.380 nan 0.000 0.510 211 K N 0.694 121.049 120.400 -0.076 0.000 2.270 211 K HA 0.293 4.616 4.320 0.005 0.000 0.255 211 K C -0.383 176.126 176.600 -0.152 0.000 0.936 211 K CA -0.596 55.604 56.287 -0.145 0.000 0.809 211 K CB 2.018 34.430 32.500 -0.147 0.000 1.131 211 K HN 0.069 nan 8.250 nan 0.000 0.427 212 Q N 0.658 120.318 119.800 -0.233 0.000 2.417 212 Q HA 0.108 4.452 4.340 0.005 0.000 0.241 212 Q C 1.120 177.015 176.000 -0.175 0.000 1.008 212 Q CA -0.050 55.660 55.803 -0.155 0.000 0.901 212 Q CB 1.033 29.722 28.738 -0.082 0.000 1.259 212 Q HN 0.846 nan 8.270 nan 0.000 0.489 213 A N 1.883 124.694 122.820 -0.014 0.000 1.917 213 A HA -0.273 4.050 4.320 0.005 0.000 0.219 213 A C 1.805 179.390 177.584 0.003 0.000 1.182 213 A CA 2.233 54.287 52.037 0.029 0.000 0.633 213 A CB -0.999 18.074 19.000 0.123 0.000 0.819 213 A HN 0.906 nan 8.150 nan 0.000 0.448 214 Y N -0.928 119.347 120.300 -0.042 0.000 2.274 214 Y HA -0.029 4.525 4.550 0.007 0.000 0.290 214 Y C 1.895 177.728 175.900 -0.111 0.000 1.145 214 Y CA 1.129 59.189 58.100 -0.067 0.000 1.203 214 Y CB -0.946 37.471 38.460 -0.071 0.000 0.984 214 Y HN -0.001 nan 8.280 nan 0.000 0.533 215 V N 1.301 120.701 119.914 -0.857 0.000 2.307 215 V HA -0.253 3.870 4.120 0.005 0.000 0.245 215 V C 2.556 178.534 176.094 -0.194 0.000 1.045 215 V CA 1.608 63.562 62.300 -0.576 0.000 1.024 215 V CB -0.592 30.760 31.823 -0.785 0.000 0.651 215 V HN 0.438 nan 8.190 nan 0.000 0.449 216 I N -0.409 120.060 120.570 -0.170 0.000 2.163 216 I HA -0.329 3.844 4.170 0.005 0.000 0.243 216 I C 2.430 178.523 176.117 -0.040 0.000 1.085 216 I CA 2.177 63.440 61.300 -0.063 0.000 1.347 216 I CB -0.943 37.029 38.000 -0.046 0.000 1.044 216 I HN 0.361 nan 8.210 nan 0.000 0.408 217 M N 0.576 120.152 119.600 -0.041 0.000 2.117 217 M HA -0.189 4.294 4.480 0.005 0.000 0.262 217 M C 2.374 178.638 176.300 -0.060 0.000 1.065 217 M CA 2.180 57.474 55.300 -0.009 0.000 1.114 217 M CB -0.097 32.528 32.600 0.042 0.000 1.361 217 M HN 0.225 nan 8.290 nan 0.000 0.408 218 A N -0.473 122.217 122.820 -0.217 0.000 1.902 218 A HA -0.249 4.074 4.320 0.005 0.000 0.217 218 A C 1.919 179.316 177.584 -0.313 0.000 1.181 218 A CA 1.980 53.691 52.037 -0.543 0.000 0.623 218 A CB -0.869 17.492 19.000 -1.066 0.000 0.818 218 A HN 0.607 nan 8.150 nan 0.000 0.443 219 Q N -0.200 119.495 119.800 -0.175 0.000 2.084 219 Q HA -0.161 4.182 4.340 0.005 0.000 0.202 219 Q C 1.886 177.906 176.000 0.034 0.000 0.978 219 Q CA 1.936 57.732 55.803 -0.012 0.000 0.844 219 Q CB -0.223 28.618 28.738 0.172 0.000 0.898 219 Q HN 0.624 nan 8.270 nan 0.000 0.426 220 E N -0.125 120.092 120.200 0.028 0.000 2.077 220 E HA -0.141 4.213 4.350 0.005 0.000 0.193 220 E C 1.861 178.500 176.600 0.065 0.000 0.989 220 E CA 1.116 57.540 56.400 0.040 0.000 0.800 220 E CB -0.441 29.273 29.700 0.024 0.000 0.746 220 E HN 0.473 nan 8.360 nan 0.000 0.452 221 A N 1.407 124.285 122.820 0.096 0.000 1.883 221 A HA -0.155 4.168 4.320 0.005 0.000 0.217 221 A C 2.392 180.054 177.584 0.130 0.000 1.186 221 A CA 1.153 53.279 52.037 0.149 0.000 0.624 221 A CB -0.739 18.427 19.000 0.276 0.000 0.822 221 A HN 0.178 nan 8.150 nan 0.000 0.444 222 L N -0.578 120.720 121.223 0.126 0.000 2.046 222 L HA -0.224 4.119 4.340 0.005 0.000 0.208 222 L C 2.362 179.285 176.870 0.089 0.000 1.077 222 L CA 1.668 56.560 54.840 0.088 0.000 0.747 222 L CB -0.775 41.325 42.059 0.068 0.000 0.896 222 L HN 0.539 nan 8.230 nan 0.000 0.432 223 N N -0.309 118.445 118.700 0.090 0.000 2.104 223 N HA -0.270 4.473 4.740 0.005 0.000 0.190 223 N C 1.822 177.395 175.510 0.104 0.000 1.024 223 N CA 1.352 54.456 53.050 0.090 0.000 0.853 223 N CB -0.128 38.400 38.487 0.069 0.000 1.008 223 N HN 0.185 nan 8.380 nan 0.000 0.424 224 M N 0.646 120.303 119.600 0.096 0.000 2.254 224 M HA -0.007 4.476 4.480 0.005 0.000 0.265 224 M C 2.143 178.523 176.300 0.133 0.000 1.066 224 M CA 1.188 56.560 55.300 0.121 0.000 1.123 224 M CB -0.377 32.279 32.600 0.093 0.000 1.388 224 M HN -0.063 nan 8.290 nan 0.000 0.425 225 S N -0.791 114.966 115.700 0.094 0.000 2.368 225 S HA -0.127 4.346 4.470 0.005 0.000 0.225 225 S C 1.937 176.568 174.600 0.052 0.000 1.030 225 S CA 1.866 60.104 58.200 0.064 0.000 0.999 225 S CB -0.349 62.877 63.200 0.044 0.000 0.844 225 S HN 0.657 nan 8.310 nan 0.000 0.459 226 S N 0.061 115.804 115.700 0.071 0.000 2.368 226 S HA -0.070 4.403 4.470 0.005 0.000 0.224 226 S C 1.552 176.182 174.600 0.051 0.000 1.029 226 S CA 1.258 59.489 58.200 0.052 0.000 0.988 226 S CB -0.696 62.547 63.200 0.071 0.000 0.838 226 S HN 0.733 nan 8.310 nan 0.000 0.462 227 Y N 2.309 122.604 120.300 -0.008 0.000 2.165 227 Y HA -0.055 4.500 4.550 0.008 0.000 0.286 227 Y C 1.704 177.579 175.900 -0.042 0.000 1.155 227 Y CA 1.284 59.372 58.100 -0.020 0.000 1.164 227 Y CB -0.380 38.073 38.460 -0.011 0.000 0.978 227 Y HN 0.145 nan 8.280 nan 0.000 0.513 228 L N 0.682 121.871 121.223 -0.056 0.000 2.610 228 L HA -0.110 4.233 4.340 0.005 0.000 0.232 228 L C 0.296 177.081 176.870 -0.142 0.000 1.149 228 L CA 0.714 55.473 54.840 -0.135 0.000 0.872 228 L CB -0.555 41.513 42.059 0.014 0.000 0.992 228 L HN 0.325 nan 8.230 nan 0.000 0.447 229 N N -0.313 118.289 118.700 -0.163 0.000 2.725 229 N HA -0.233 4.511 4.740 0.005 0.000 0.249 229 N C 1.015 176.364 175.510 -0.269 0.000 1.103 229 N CA 0.650 53.577 53.050 -0.205 0.000 0.707 229 N CB -1.603 36.728 38.487 -0.260 0.000 1.043 229 N HN 0.377 nan 8.380 nan 0.000 0.553 230 L N 0.619 121.746 121.223 -0.160 0.000 2.013 230 L HA -0.186 4.158 4.340 0.005 0.000 0.212 230 L C 2.183 178.948 176.870 -0.175 0.000 1.073 230 L CA 1.690 56.433 54.840 -0.163 0.000 0.753 230 L CB -0.323 41.704 42.059 -0.053 0.000 0.890 230 L HN 0.307 nan 8.230 nan 0.000 0.432 231 E N -0.494 119.645 120.200 -0.102 0.000 2.274 231 E HA -0.223 4.130 4.350 0.005 0.000 0.194 231 E C 2.122 178.661 176.600 -0.102 0.000 0.996 231 E CA 0.493 56.855 56.400 -0.063 0.000 0.840 231 E CB -0.021 29.675 29.700 -0.006 0.000 0.772 231 E HN 0.523 nan 8.360 nan 0.000 0.491 232 Q N 0.435 120.142 119.800 -0.155 0.000 2.291 232 Q HA -0.050 4.293 4.340 0.005 0.000 0.205 232 Q C 1.047 176.912 176.000 -0.225 0.000 0.970 232 Q CA 0.666 56.366 55.803 -0.171 0.000 0.876 232 Q CB 0.244 28.867 28.738 -0.192 0.000 0.935 232 Q HN 0.199 nan 8.270 nan 0.000 0.455 233 N N 0.551 119.058 118.700 -0.321 0.000 2.238 233 N HA 0.038 4.781 4.740 0.005 0.000 0.222 233 N C -0.673 174.721 175.510 -0.194 0.000 1.133 233 N CA 0.026 52.864 53.050 -0.354 0.000 0.854 233 N CB 0.704 38.721 38.487 -0.783 0.000 1.041 233 N HN 0.143 nan 8.380 nan 0.000 0.510 234 N N 1.408 120.032 118.700 -0.126 0.000 2.747 234 N HA -0.140 4.603 4.740 0.005 0.000 0.249 234 N C -0.682 174.808 175.510 -0.033 0.000 1.107 234 N CA 1.147 54.166 53.050 -0.053 0.000 0.707 234 N CB -0.677 37.791 38.487 -0.032 0.000 1.054 234 N HN 0.454 nan 8.380 nan 0.000 0.555 235 E N -0.564 119.592 120.200 -0.072 0.000 2.423 235 E HA 0.782 5.135 4.350 0.005 0.000 0.269 235 E C -0.001 176.544 176.600 -0.091 0.000 0.948 235 E CA -0.584 55.738 56.400 -0.130 0.000 0.802 235 E CB 1.489 31.100 29.700 -0.149 0.000 1.339 235 E HN 0.123 nan 8.360 nan 0.000 0.445 236 F N -1.918 117.906 119.950 -0.210 0.000 2.741 236 F HA 0.602 5.132 4.527 0.005 0.000 0.311 236 F C -1.326 174.317 175.800 -0.262 0.000 1.149 236 F CA -1.118 56.714 58.000 -0.280 0.000 0.930 236 F CB 0.716 39.405 39.000 -0.519 0.000 1.312 236 F HN 0.242 nan 8.300 nan 0.000 0.450 237 I N 1.888 122.489 120.570 0.051 0.000 2.339 237 I HA 0.675 4.848 4.170 0.005 0.000 0.290 237 I C 0.416 176.516 176.117 -0.028 0.000 0.994 237 I CA -0.372 60.920 61.300 -0.012 0.000 1.191 237 I CB 1.332 39.338 38.000 0.011 0.000 1.343 237 I HN 0.970 nan 8.210 nan 0.000 0.458 238 G N 5.117 113.892 108.800 -0.042 0.000 3.075 238 G HA2 0.722 4.685 3.960 0.005 0.000 0.253 238 G HA3 0.722 4.685 3.960 0.005 0.000 0.253 238 G C -1.322 173.637 174.900 0.098 0.000 1.353 238 G CA -0.319 44.689 45.100 -0.153 0.000 1.051 238 G HN 0.250 nan 8.290 nan 0.000 0.553 239 F N -0.713 119.526 119.950 0.481 0.000 2.540 239 F HA 0.502 5.034 4.527 0.008 0.000 0.317 239 F C 0.028 176.041 175.800 0.354 0.000 1.104 239 F CA -1.413 56.795 58.000 0.347 0.000 0.913 239 F CB 2.190 41.338 39.000 0.246 0.000 1.170 239 F HN 0.129 nan 8.300 nan 0.000 0.450 240 V N 4.111 124.302 119.914 0.462 0.000 2.385 240 V HA 0.494 4.618 4.120 0.005 0.000 0.269 240 V C -0.387 175.829 176.094 0.205 0.000 1.043 240 V CA -0.516 61.942 62.300 0.263 0.000 0.906 240 V CB 1.134 33.071 31.823 0.189 0.000 0.995 240 V HN 0.511 nan 8.190 nan 0.000 0.467 241 V N 4.396 124.408 119.914 0.162 0.000 2.482 241 V HA 0.586 4.709 4.120 0.005 0.000 0.295 241 V C 0.743 176.863 176.094 0.044 0.000 1.026 241 V CA -0.571 61.790 62.300 0.102 0.000 0.856 241 V CB 1.712 33.623 31.823 0.147 0.000 1.001 241 V HN 0.910 nan 8.190 nan 0.000 0.424 242 G N 2.825 111.618 108.800 -0.011 0.000 2.491 242 G HA2 0.389 4.352 3.960 0.005 0.000 0.238 242 G HA3 0.389 4.352 3.960 0.005 0.000 0.238 242 G C 0.978 175.839 174.900 -0.064 0.000 1.277 242 G CA 0.205 45.283 45.100 -0.038 0.000 0.851 242 G HN 1.153 nan 8.290 nan 0.000 0.573 243 A N 1.346 124.140 122.820 -0.043 0.000 2.239 243 A HA 0.010 4.334 4.320 0.005 0.000 0.209 243 A C 1.663 179.169 177.584 -0.131 0.000 1.171 243 A CA 1.144 53.170 52.037 -0.019 0.000 0.768 243 A CB -0.264 18.755 19.000 0.032 0.000 0.790 243 A HN 0.687 nan 8.150 nan 0.000 0.478 244 N N -1.812 116.703 118.700 -0.309 0.000 2.177 244 N HA 0.083 4.826 4.740 0.005 0.000 0.218 244 N C -0.277 174.674 175.510 -0.932 0.000 1.182 244 N CA 0.219 52.891 53.050 -0.630 0.000 0.882 244 N CB -0.016 38.311 38.487 -0.267 0.000 1.052 244 N HN -0.001 nan 8.380 nan 0.000 0.519 245 S N 0.740 116.056 115.700 -0.639 0.000 2.497 245 S HA 0.259 4.732 4.470 0.005 0.000 0.193 245 S C -0.036 174.420 174.600 -0.241 0.000 1.360 245 S CA -0.727 57.239 58.200 -0.388 0.000 1.204 245 S CB -0.568 62.488 63.200 -0.239 0.000 1.171 245 S HN 0.278 nan 8.310 nan 0.000 0.502 246 Y N 0.869 121.181 120.300 0.020 0.000 2.242 246 Y HA -0.112 4.441 4.550 0.006 0.000 0.291 246 Y C 1.987 177.925 175.900 0.063 0.000 1.137 246 Y CA 0.557 58.684 58.100 0.044 0.000 1.181 246 Y CB -0.152 38.335 38.460 0.045 0.000 0.989 246 Y HN 0.301 nan 8.280 nan 0.000 0.527 247 D N 0.322 120.833 120.400 0.186 0.000 2.117 247 D HA -0.131 4.512 4.640 0.005 0.000 0.197 247 D C 1.813 178.219 176.300 0.175 0.000 0.987 247 D CA 1.365 55.464 54.000 0.165 0.000 0.829 247 D CB -0.176 40.701 40.800 0.128 0.000 0.961 247 D HN 0.396 nan 8.370 nan 0.000 0.460 248 E N -0.020 120.215 120.200 0.059 0.000 2.072 248 E HA -0.101 4.252 4.350 0.005 0.000 0.190 248 E C 1.852 178.568 176.600 0.194 0.000 0.982 248 E CA 0.454 56.871 56.400 0.028 0.000 0.803 248 E CB -0.189 29.270 29.700 -0.403 0.000 0.755 248 E HN 0.113 nan 8.360 nan 0.000 0.453 249 M N 1.233 120.919 119.600 0.145 0.000 2.082 249 M HA -0.215 4.268 4.480 0.005 0.000 0.258 249 M C 1.786 178.234 176.300 0.247 0.000 1.069 249 M CA 1.632 57.051 55.300 0.198 0.000 1.102 249 M CB -0.418 32.283 32.600 0.169 0.000 1.336 249 M HN 0.024 nan 8.290 nan 0.000 0.404 250 N N -0.867 117.973 118.700 0.234 0.000 2.084 250 N HA -0.237 4.506 4.740 0.005 0.000 0.190 250 N C 1.818 177.481 175.510 0.256 0.000 1.030 250 N CA 1.910 55.087 53.050 0.211 0.000 0.849 250 N CB -0.622 37.973 38.487 0.180 0.000 1.012 250 N HN 0.648 nan 8.380 nan 0.000 0.423 251 Y N 0.468 120.910 120.300 0.236 0.000 2.145 251 Y HA -0.144 4.410 4.550 0.006 0.000 0.286 251 Y C 2.112 178.217 175.900 0.342 0.000 1.145 251 Y CA 1.404 59.694 58.100 0.316 0.000 1.148 251 Y CB -0.121 38.536 38.460 0.328 0.000 0.981 251 Y HN 0.047 nan 8.280 nan 0.000 0.507 252 I N 0.424 121.392 120.570 0.662 0.000 2.179 252 I HA -0.266 3.907 4.170 0.005 0.000 0.242 252 I C 2.445 178.856 176.117 0.491 0.000 1.088 252 I CA 1.511 63.205 61.300 0.658 0.000 1.357 252 I CB -1.197 37.135 38.000 0.553 0.000 1.051 252 I HN 0.243 nan 8.210 nan 0.000 0.409 253 R N 0.958 121.658 120.500 0.334 0.000 2.115 253 R HA -0.095 4.248 4.340 0.005 0.000 0.230 253 R C 2.202 178.565 176.300 0.104 0.000 1.111 253 R CA 1.826 58.064 56.100 0.231 0.000 0.976 253 R CB -0.886 29.526 30.300 0.186 0.000 0.870 253 R HN 0.271 nan 8.270 nan 0.000 0.445 254 T N -0.484 114.076 114.554 0.010 0.000 2.737 254 T HA -0.089 4.264 4.350 0.005 0.000 0.265 254 T C 1.154 175.605 174.700 -0.415 0.000 1.038 254 T CA 1.609 63.573 62.100 -0.227 0.000 1.144 254 T CB -0.327 68.341 68.868 -0.333 0.000 0.866 254 T HN 0.248 nan 8.240 nan 0.000 0.434 255 Y N -0.520 119.542 120.300 -0.397 0.000 2.517 255 Y HA 0.290 4.845 4.550 0.009 0.000 0.281 255 Y C 0.212 175.666 175.900 -0.744 0.000 1.125 255 Y CA -0.075 57.637 58.100 -0.647 0.000 1.283 255 Y CB 0.273 38.156 38.460 -0.961 0.000 1.042 255 Y HN 0.120 nan 8.280 nan 0.000 0.547 256 F N -0.491 119.599 119.950 0.233 0.000 2.531 256 F HA 0.384 4.913 4.527 0.003 0.000 0.333 256 F C -2.077 173.820 175.800 0.162 0.000 1.292 256 F CA -3.177 54.965 58.000 0.237 0.000 1.184 256 F CB 0.663 39.904 39.000 0.401 0.000 1.426 256 F HN -0.141 nan 8.300 nan 0.000 0.559 257 P HA -0.147 nan 4.420 nan 0.000 0.217 257 P C 0.255 177.658 177.300 0.171 0.000 1.148 257 P CA 1.652 64.832 63.100 0.134 0.000 0.828 257 P CB 0.161 31.895 31.700 0.057 0.000 0.783 258 N N -1.742 117.026 118.700 0.113 0.000 2.238 258 N HA 0.087 4.831 4.740 0.005 0.000 0.222 258 N C 0.016 175.403 175.510 -0.204 0.000 1.133 258 N CA -0.397 52.618 53.050 -0.059 0.000 0.854 258 N CB -0.177 38.289 38.487 -0.035 0.000 1.041 258 N HN 0.227 nan 8.380 nan 0.000 0.510 259 C N -0.146 119.120 119.300 -0.057 0.000 2.657 259 C HA 0.282 4.745 4.460 0.005 0.000 0.404 259 C C 0.284 175.091 174.990 -0.304 0.000 1.291 259 C CA -1.322 57.615 59.018 -0.134 0.000 2.218 259 C CB -0.884 26.874 27.740 0.031 0.000 2.687 259 C HN 0.239 nan 8.230 nan 0.000 0.634 260 Y N 1.804 121.866 120.300 -0.396 0.000 2.327 260 Y HA 0.620 5.173 4.550 0.005 0.000 0.336 260 Y C 0.724 176.637 175.900 0.021 0.000 1.035 260 Y CA -0.241 57.666 58.100 -0.322 0.000 1.165 260 Y CB 0.589 38.586 38.460 -0.773 0.000 1.181 260 Y HN 0.531 nan 8.280 nan 0.000 0.494 261 I N 5.065 125.780 120.570 0.242 0.000 2.433 261 I HA 0.238 4.411 4.170 0.005 0.000 0.292 261 I C -1.181 175.065 176.117 0.215 0.000 1.001 261 I CA -1.031 60.451 61.300 0.303 0.000 1.119 261 I CB 1.813 39.959 38.000 0.245 0.000 1.289 261 I HN 0.345 nan 8.210 nan 0.000 0.438 262 L N 5.825 127.109 121.223 0.100 0.000 2.287 262 L HA 0.499 4.842 4.340 0.005 0.000 0.287 262 L C -0.295 176.559 176.870 -0.027 0.000 1.022 262 L CA 0.298 55.039 54.840 -0.164 0.000 0.814 262 L CB 1.548 43.202 42.059 -0.675 0.000 1.217 262 L HN 0.529 nan 8.230 nan 0.000 0.420 263 S N 7.335 123.028 115.700 -0.012 0.000 2.653 263 S HA 0.632 5.105 4.470 0.005 0.000 0.272 263 S C -2.677 171.920 174.600 -0.004 0.000 1.221 263 S CA -1.202 57.008 58.200 0.017 0.000 1.149 263 S CB 0.596 63.825 63.200 0.049 0.000 1.029 263 S HN 0.586 nan 8.310 nan 0.000 0.481 264 P HA 0.543 nan 4.420 nan 0.000 0.278 264 P C 0.654 177.950 177.300 -0.007 0.000 1.258 264 P CA 0.071 63.165 63.100 -0.010 0.000 0.811 264 P CB 1.205 32.908 31.700 0.005 0.000 1.063 265 G N -0.012 108.782 108.800 -0.011 0.000 2.260 265 G HA2 -0.123 3.840 3.960 0.005 0.000 0.179 265 G HA3 -0.123 3.840 3.960 0.005 0.000 0.179 265 G C -0.077 174.825 174.900 0.004 0.000 1.002 265 G CA -0.464 44.633 45.100 -0.004 0.000 0.677 265 G HN 0.404 nan 8.290 nan 0.000 0.486 266 I N 1.823 122.386 120.570 -0.012 0.000 2.474 266 I HA 0.545 4.718 4.170 0.005 0.000 0.287 266 I C 1.518 177.607 176.117 -0.045 0.000 1.048 266 I CA 1.560 62.856 61.300 -0.007 0.000 1.383 266 I CB 0.221 38.204 38.000 -0.028 0.000 1.412 266 I HN 1.110 nan 8.210 nan 0.000 0.531 267 G N 5.448 114.264 108.800 0.027 0.000 3.138 267 G HA2 -0.248 3.716 3.960 0.005 0.000 0.247 267 G HA3 -0.248 3.716 3.960 0.005 0.000 0.247 267 G C 1.007 175.940 174.900 0.055 0.000 1.642 267 G CA 0.591 45.723 45.100 0.053 0.000 1.087 267 G HN 0.761 nan 8.290 nan 0.000 0.558 268 A N -0.051 122.788 122.820 0.031 0.000 1.948 268 A HA -0.035 4.288 4.320 0.005 0.000 0.220 268 A C 2.142 179.749 177.584 0.039 0.000 1.177 268 A CA 2.618 54.678 52.037 0.039 0.000 0.636 268 A CB -0.530 18.489 19.000 0.031 0.000 0.815 268 A HN 0.772 nan 8.150 nan 0.000 0.449 269 Q N -1.397 118.422 119.800 0.032 0.000 2.320 269 Q HA 0.113 4.456 4.340 0.005 0.000 0.201 269 Q C -0.469 175.554 176.000 0.038 0.000 0.910 269 Q CA 0.236 56.057 55.803 0.031 0.000 0.946 269 Q CB 0.029 28.780 28.738 0.021 0.000 1.062 269 Q HN 0.837 nan 8.270 nan 0.000 0.503 270 N N -0.583 118.149 118.700 0.052 0.000 2.776 270 N HA -0.165 4.578 4.740 0.005 0.000 0.250 270 N C 0.135 175.699 175.510 0.090 0.000 1.112 270 N CA 0.110 53.202 53.050 0.070 0.000 0.733 270 N CB -1.274 37.249 38.487 0.061 0.000 1.097 270 N HN 0.411 nan 8.380 nan 0.000 0.558 271 G N 0.146 108.999 108.800 0.088 0.000 2.664 271 G HA2 0.203 4.166 3.960 0.005 0.000 0.242 271 G HA3 0.203 4.166 3.960 0.005 0.000 0.242 271 G C -0.354 174.663 174.900 0.195 0.000 1.225 271 G CA -0.026 45.153 45.100 0.132 0.000 0.849 271 G HN 0.230 nan 8.290 nan 0.000 0.581 272 D N 0.693 121.286 120.400 0.323 0.000 2.359 272 D HA 0.130 4.773 4.640 0.005 0.000 0.230 272 D C 1.219 177.640 176.300 0.202 0.000 1.118 272 D CA -0.677 53.455 54.000 0.219 0.000 0.844 272 D CB 1.525 42.374 40.800 0.082 0.000 1.059 272 D HN 0.079 nan 8.370 nan 0.000 0.493 273 L N 5.843 127.161 121.223 0.158 0.000 2.056 273 L HA -0.105 4.238 4.340 0.005 0.000 0.207 273 L C 2.078 179.017 176.870 0.115 0.000 1.078 273 L CA 1.692 56.617 54.840 0.141 0.000 0.749 273 L CB -0.691 41.457 42.059 0.148 0.000 0.901 273 L HN 0.631 nan 8.230 nan 0.000 0.433 274 H N 0.209 119.291 119.070 0.021 0.000 2.319 274 H HA -0.180 4.380 4.556 0.005 0.000 0.299 274 H C 2.094 177.408 175.328 -0.023 0.000 1.092 274 H CA 2.205 58.244 56.048 -0.014 0.000 1.302 274 H CB 0.267 30.005 29.762 -0.040 0.000 1.373 274 H HN 0.368 nan 8.280 nan 0.000 0.497 275 K N -0.474 119.938 120.400 0.020 0.000 2.032 275 K HA -0.102 4.221 4.320 0.005 0.000 0.209 275 K C 2.338 178.967 176.600 0.049 0.000 1.048 275 K CA 1.898 58.134 56.287 -0.085 0.000 0.927 275 K CB -0.107 32.112 32.500 -0.469 0.000 0.712 275 K HN 0.248 nan 8.250 nan 0.000 0.441 276 T N 1.862 116.524 114.554 0.179 0.000 2.674 276 T HA -0.137 4.216 4.350 0.005 0.000 0.265 276 T C 1.689 176.460 174.700 0.119 0.000 1.039 276 T CA 1.051 63.284 62.100 0.221 0.000 1.150 276 T CB -0.212 68.781 68.868 0.209 0.000 0.864 276 T HN 0.027 nan 8.240 nan 0.000 0.427 277 L N 0.994 122.251 121.223 0.057 0.000 2.093 277 L HA -0.012 4.332 4.340 0.005 0.000 0.208 277 L C 2.529 179.418 176.870 0.031 0.000 1.085 277 L CA 1.766 56.633 54.840 0.045 0.000 0.755 277 L CB -1.349 40.711 42.059 0.001 0.000 0.904 277 L HN 0.237 nan 8.230 nan 0.000 0.435 278 T N -0.583 113.917 114.554 -0.090 0.000 2.737 278 T HA -0.141 4.213 4.350 0.005 0.000 0.265 278 T C 1.707 176.420 174.700 0.023 0.000 1.038 278 T CA 1.763 63.792 62.100 -0.118 0.000 1.144 278 T CB -0.305 68.401 68.868 -0.269 0.000 0.866 278 T HN 0.473 nan 8.240 nan 0.000 0.434 279 N N 0.342 119.079 118.700 0.062 0.000 2.331 279 N HA -0.029 4.714 4.740 0.005 0.000 0.180 279 N C 1.823 177.422 175.510 0.150 0.000 1.019 279 N CA 0.690 53.808 53.050 0.114 0.000 0.881 279 N CB 0.001 38.581 38.487 0.155 0.000 0.972 279 N HN 0.383 nan 8.380 nan 0.000 0.435 280 G N -0.590 108.307 108.800 0.161 0.000 3.126 280 G HA2 -0.062 3.901 3.960 0.005 0.000 0.224 280 G HA3 -0.062 3.901 3.960 0.005 0.000 0.224 280 G C -0.014 174.994 174.900 0.180 0.000 1.142 280 G CA -0.449 44.754 45.100 0.172 0.000 0.759 280 G HN 0.222 nan 8.290 nan 0.000 0.550 281 Y N 2.272 122.607 120.300 0.058 0.000 2.811 281 Y HA 0.223 4.776 4.550 0.005 0.000 0.334 281 Y C 0.119 176.077 175.900 0.096 0.000 1.247 281 Y CA 0.030 58.163 58.100 0.055 0.000 1.526 281 Y CB 0.191 38.650 38.460 -0.002 0.000 1.284 281 Y HN 0.199 nan 8.280 nan 0.000 0.586 282 H N 6.333 124.972 119.070 -0.717 0.000 2.851 282 H HA 0.212 4.771 4.556 0.005 0.000 0.372 282 H C 0.283 175.010 175.328 -1.002 0.000 1.158 282 H CA -0.441 55.205 56.048 -0.671 0.000 1.159 282 H CB 1.959 31.503 29.762 -0.363 0.000 1.757 282 H HN 0.863 nan 8.280 nan 0.000 0.546 283 K N 1.398 121.372 120.400 -0.711 0.000 2.209 283 K HA 0.011 4.334 4.320 0.005 0.000 0.204 283 K C 0.087 176.653 176.600 -0.058 0.000 1.048 283 K CA 0.786 56.903 56.287 -0.284 0.000 0.940 283 K CB 0.150 32.569 32.500 -0.136 0.000 0.729 283 K HN 0.076 nan 8.250 nan 0.000 0.451 284 S N 2.413 118.177 115.700 0.106 0.000 3.363 284 S HA 0.116 4.589 4.470 0.005 0.000 0.267 284 S C -0.067 174.378 174.600 -0.260 0.000 1.288 284 S CA -0.910 57.198 58.200 -0.153 0.000 0.948 284 S CB -0.248 62.826 63.200 -0.210 0.000 1.397 284 S HN 0.421 nan 8.310 nan 0.000 0.493 285 Y N 0.927 121.145 120.300 -0.137 0.000 2.632 285 Y HA 0.095 4.648 4.550 0.005 0.000 0.301 285 Y C 1.926 177.769 175.900 -0.096 0.000 1.172 285 Y CA 0.022 58.037 58.100 -0.142 0.000 1.328 285 Y CB -0.517 37.895 38.460 -0.079 0.000 1.016 285 Y HN 0.537 nan 8.280 nan 0.000 0.529 286 E N 2.046 122.126 120.200 -0.200 0.000 2.409 286 E HA -0.187 4.166 4.350 0.005 0.000 0.198 286 E C 0.901 177.445 176.600 -0.093 0.000 1.024 286 E CA 0.847 57.194 56.400 -0.088 0.000 0.861 286 E CB -0.243 29.393 29.700 -0.107 0.000 0.788 286 E HN 0.586 nan 8.360 nan 0.000 0.521 287 K N 0.189 120.418 120.400 -0.286 0.000 2.487 287 K HA 0.089 4.412 4.320 0.005 0.000 0.192 287 K C 0.209 176.730 176.600 -0.131 0.000 1.027 287 K CA 0.058 56.076 56.287 -0.447 0.000 1.054 287 K CB 0.223 32.239 32.500 -0.807 0.000 0.824 287 K HN 0.050 nan 8.250 nan 0.000 0.510 288 I N 1.256 121.821 120.570 -0.007 0.000 2.714 288 I HA 0.163 4.336 4.170 0.005 0.000 0.276 288 I C -1.303 174.868 176.117 0.090 0.000 1.196 288 I CA -0.824 60.516 61.300 0.068 0.000 1.068 288 I CB 0.567 38.618 38.000 0.085 0.000 1.291 288 I HN -0.108 nan 8.210 nan 0.000 0.530 289 L N 6.190 127.464 121.223 0.085 0.000 2.361 289 L HA 0.351 4.694 4.340 0.005 0.000 0.278 289 L C -0.140 176.749 176.870 0.031 0.000 1.113 289 L CA -0.188 54.690 54.840 0.064 0.000 0.849 289 L CB 0.473 42.561 42.059 0.049 0.000 1.155 289 L HN 0.303 nan 8.230 nan 0.000 0.452 290 I N 3.493 124.080 120.570 0.030 0.000 2.291 290 I HA 0.140 4.313 4.170 0.005 0.000 0.290 290 I C 0.140 176.236 176.117 -0.036 0.000 1.050 290 I CA -0.192 61.111 61.300 0.005 0.000 1.245 290 I CB 0.851 38.861 38.000 0.017 0.000 1.405 290 I HN 0.573 nan 8.210 nan 0.000 0.478 291 N N 7.445 126.115 118.700 -0.050 0.000 2.455 291 N HA 0.495 5.239 4.740 0.005 0.000 0.280 291 N C -1.018 174.422 175.510 -0.116 0.000 1.055 291 N CA -0.195 52.810 53.050 -0.075 0.000 0.961 291 N CB 0.958 39.413 38.487 -0.053 0.000 1.121 291 N HN 0.456 nan 8.380 nan 0.000 0.476 292 I N 2.674 123.145 120.570 -0.165 0.000 2.468 292 I HA 0.362 4.535 4.170 0.005 0.000 0.284 292 I C 0.863 176.880 176.117 -0.167 0.000 1.038 292 I CA -0.680 60.474 61.300 -0.242 0.000 1.083 292 I CB 1.872 39.580 38.000 -0.488 0.000 1.223 292 I HN 0.718 nan 8.210 nan 0.000 0.443 293 G N 4.593 113.323 108.800 -0.116 0.000 2.571 293 G HA2 0.098 4.061 3.960 0.005 0.000 0.225 293 G HA3 0.098 4.061 3.960 0.005 0.000 0.225 293 G C 1.242 176.111 174.900 -0.052 0.000 1.731 293 G CA -0.042 45.013 45.100 -0.075 0.000 0.858 293 G HN 0.485 nan 8.290 nan 0.000 0.611 294 R N 0.602 121.078 120.500 -0.040 0.000 2.105 294 R HA -0.046 4.298 4.340 0.005 0.000 0.239 294 R C 2.782 179.100 176.300 0.029 0.000 1.135 294 R CA 1.233 57.331 56.100 -0.002 0.000 0.967 294 R CB -0.350 29.954 30.300 0.007 0.000 0.861 294 R HN 0.345 nan 8.270 nan 0.000 0.442 295 A N 0.464 123.292 122.820 0.013 0.000 2.070 295 A HA -0.104 4.219 4.320 0.005 0.000 0.220 295 A C 1.944 179.608 177.584 0.133 0.000 1.159 295 A CA 1.140 53.226 52.037 0.083 0.000 0.656 295 A CB -0.259 18.791 19.000 0.083 0.000 0.800 295 A HN 0.213 nan 8.150 nan 0.000 0.453 296 I N -1.005 119.601 120.570 0.060 0.000 2.685 296 I HA -0.100 4.073 4.170 0.005 0.000 0.251 296 I C 2.693 178.861 176.117 0.084 0.000 1.102 296 I CA 1.441 62.791 61.300 0.084 0.000 1.442 296 I CB -0.460 37.559 38.000 0.031 0.000 1.194 296 I HN 0.416 nan 8.210 nan 0.000 0.448 297 T N -1.469 113.130 114.554 0.076 0.000 2.995 297 T HA -0.059 4.294 4.350 0.005 0.000 0.269 297 T C 1.591 176.415 174.700 0.206 0.000 1.091 297 T CA 0.847 63.033 62.100 0.143 0.000 1.128 297 T CB -0.230 68.738 68.868 0.166 0.000 0.891 297 T HN 0.214 nan 8.240 nan 0.000 0.492 298 K N 1.130 121.609 120.400 0.131 0.000 2.404 298 K HA 0.178 4.502 4.320 0.005 0.000 0.194 298 K C 0.648 177.308 176.600 0.102 0.000 1.023 298 K CA -0.299 56.055 56.287 0.112 0.000 1.094 298 K CB 0.102 32.645 32.500 0.071 0.000 0.841 298 K HN 0.318 nan 8.250 nan 0.000 0.523 299 N N 1.820 120.586 118.700 0.111 0.000 2.514 299 N HA 0.045 4.788 4.740 0.005 0.000 0.277 299 N C -2.092 173.455 175.510 0.061 0.000 1.126 299 N CA -1.516 51.592 53.050 0.096 0.000 0.978 299 N CB 1.471 40.031 38.487 0.122 0.000 1.106 299 N HN -0.198 nan 8.380 nan 0.000 0.461 300 P HA -0.088 nan 4.420 nan 0.000 0.218 300 P C -0.648 176.322 177.300 -0.549 0.000 1.146 300 P CA 1.471 64.405 63.100 -0.276 0.000 0.813 300 P CB 0.027 31.511 31.700 -0.360 0.000 0.778 301 Y N -2.078 118.307 120.300 0.140 0.000 2.748 301 Y HA 0.280 4.833 4.550 0.005 0.000 0.359 301 Y C -1.644 174.313 175.900 0.095 0.000 1.030 301 Y CA -2.374 55.804 58.100 0.130 0.000 1.169 301 Y CB 0.925 39.442 38.460 0.096 0.000 1.127 301 Y HN 0.015 nan 8.280 nan 0.000 0.644 302 P HA -0.231 nan 4.420 nan 0.000 0.218 302 P C 1.559 178.908 177.300 0.083 0.000 1.149 302 P CA 1.305 64.453 63.100 0.080 0.000 0.817 302 P CB 0.450 32.132 31.700 -0.030 0.000 0.785 303 Q N 0.315 120.177 119.800 0.103 0.000 2.096 303 Q HA -0.195 4.149 4.340 0.005 0.000 0.204 303 Q C 1.910 177.962 176.000 0.087 0.000 0.982 303 Q CA 1.677 57.562 55.803 0.138 0.000 0.850 303 Q CB -0.194 28.643 28.738 0.165 0.000 0.901 303 Q HN 0.068 nan 8.270 nan 0.000 0.422 304 K N -0.105 120.354 120.400 0.099 0.000 2.155 304 K HA -0.037 4.287 4.320 0.005 0.000 0.203 304 K C 2.004 178.601 176.600 -0.005 0.000 1.052 304 K CA 0.940 57.246 56.287 0.032 0.000 0.948 304 K CB -0.262 32.274 32.500 0.060 0.000 0.728 304 K HN 0.296 nan 8.250 nan 0.000 0.448 305 A N 1.793 124.650 122.820 0.060 0.000 1.877 305 A HA -0.099 4.224 4.320 0.005 0.000 0.216 305 A C 2.447 180.081 177.584 0.084 0.000 1.186 305 A CA 2.086 54.170 52.037 0.079 0.000 0.620 305 A CB -0.624 18.467 19.000 0.152 0.000 0.822 305 A HN 0.293 nan 8.150 nan 0.000 0.443 306 A N -0.949 121.889 122.820 0.031 0.000 1.930 306 A HA -0.199 4.124 4.320 0.005 0.000 0.217 306 A C 2.192 179.582 177.584 -0.324 0.000 1.175 306 A CA 1.765 53.790 52.037 -0.020 0.000 0.627 306 A CB -0.557 18.465 19.000 0.037 0.000 0.815 306 A HN 0.682 nan 8.150 nan 0.000 0.443 307 Q N -0.799 118.628 119.800 -0.622 0.000 2.084 307 Q HA -0.214 4.129 4.340 0.005 0.000 0.202 307 Q C 2.112 177.948 176.000 -0.273 0.000 0.978 307 Q CA 1.869 57.179 55.803 -0.822 0.000 0.844 307 Q CB -0.225 28.164 28.738 -0.582 0.000 0.898 307 Q HN 0.755 nan 8.270 nan 0.000 0.426 308 M N -0.588 118.899 119.600 -0.190 0.000 2.080 308 M HA -0.240 4.244 4.480 0.005 0.000 0.260 308 M C 1.411 177.600 176.300 -0.185 0.000 1.068 308 M CA 1.710 56.895 55.300 -0.192 0.000 1.109 308 M CB -0.194 32.239 32.600 -0.278 0.000 1.342 308 M HN 0.248 nan 8.290 nan 0.000 0.405 309 Y N -0.821 119.456 120.300 -0.038 0.000 2.200 309 Y HA -0.228 4.325 4.550 0.006 0.000 0.290 309 Y C 2.302 178.212 175.900 0.017 0.000 1.137 309 Y CA 1.990 60.084 58.100 -0.009 0.000 1.163 309 Y CB -1.116 37.341 38.460 -0.005 0.000 0.988 309 Y HN 0.388 nan 8.280 nan 0.000 0.518 310 Y N 1.267 121.581 120.300 0.023 0.000 2.114 310 Y HA -0.311 4.243 4.550 0.005 0.000 0.282 310 Y C 1.986 177.886 175.900 -0.001 0.000 1.165 310 Y CA 2.101 60.207 58.100 0.009 0.000 1.148 310 Y CB -0.365 38.070 38.460 -0.042 0.000 0.972 310 Y HN 0.083 nan 8.280 nan 0.000 0.504 311 D N -0.299 120.165 120.400 0.107 0.000 2.144 311 D HA -0.186 4.458 4.640 0.005 0.000 0.200 311 D C 2.101 178.368 176.300 -0.055 0.000 0.978 311 D CA 1.328 55.336 54.000 0.013 0.000 0.833 311 D CB -0.424 40.402 40.800 0.043 0.000 0.961 311 D HN 0.533 nan 8.370 nan 0.000 0.470 312 Q N 0.103 119.879 119.800 -0.039 0.000 2.050 312 Q HA -0.097 4.247 4.340 0.005 0.000 0.202 312 Q C 2.394 178.377 176.000 -0.028 0.000 0.980 312 Q CA 0.810 56.594 55.803 -0.032 0.000 0.840 312 Q CB -0.028 28.692 28.738 -0.031 0.000 0.898 312 Q HN 0.266 nan 8.270 nan 0.000 0.424 313 I N 1.197 121.752 120.570 -0.026 0.000 2.163 313 I HA -0.333 3.840 4.170 0.005 0.000 0.243 313 I C 1.766 177.789 176.117 -0.156 0.000 1.085 313 I CA 1.143 62.404 61.300 -0.065 0.000 1.347 313 I CB -0.353 37.614 38.000 -0.055 0.000 1.044 313 I HN 0.259 nan 8.210 nan 0.000 0.408 314 N N 1.125 119.683 118.700 -0.236 0.000 2.166 314 N HA -0.135 4.608 4.740 0.005 0.000 0.186 314 N C 1.850 177.257 175.510 -0.172 0.000 1.019 314 N CA 1.505 54.391 53.050 -0.273 0.000 0.856 314 N CB -0.530 37.737 38.487 -0.367 0.000 0.993 314 N HN 0.374 nan 8.380 nan 0.000 0.426 315 A N 0.996 123.747 122.820 -0.116 0.000 1.908 315 A HA -0.099 4.224 4.320 0.005 0.000 0.218 315 A C 2.242 179.784 177.584 -0.070 0.000 1.181 315 A CA 1.140 53.133 52.037 -0.074 0.000 0.627 315 A CB -0.727 18.246 19.000 -0.045 0.000 0.818 315 A HN 0.250 nan 8.150 nan 0.000 0.445 316 I N -0.449 120.080 120.570 -0.067 0.000 2.439 316 I HA -0.191 3.983 4.170 0.005 0.000 0.251 316 I C 2.287 178.308 176.117 -0.159 0.000 1.139 316 I CA 0.656 61.909 61.300 -0.079 0.000 1.438 316 I CB -0.236 37.730 38.000 -0.056 0.000 1.085 316 I HN 0.279 nan 8.210 nan 0.000 0.427 317 L N 0.579 121.698 121.223 -0.173 0.000 2.017 317 L HA -0.226 4.118 4.340 0.005 0.000 0.208 317 L C 2.639 179.400 176.870 -0.183 0.000 1.073 317 L CA 1.466 56.183 54.840 -0.204 0.000 0.745 317 L CB -0.586 41.260 42.059 -0.356 0.000 0.894 317 L HN 0.224 nan 8.230 nan 0.000 0.432 318 K N -0.032 120.279 120.400 -0.147 0.000 2.103 318 K HA -0.240 4.083 4.320 0.005 0.000 0.207 318 K C 2.126 178.659 176.600 -0.111 0.000 1.048 318 K CA 1.549 57.775 56.287 -0.102 0.000 0.930 318 K CB 0.040 32.494 32.500 -0.076 0.000 0.716 318 K HN 0.391 nan 8.250 nan 0.000 0.444 319 Q N -0.036 119.687 119.800 -0.127 0.000 2.046 319 Q HA -0.135 4.208 4.340 0.005 0.000 0.200 319 Q C 1.747 177.627 176.000 -0.200 0.000 0.975 319 Q CA 1.790 57.520 55.803 -0.122 0.000 0.836 319 Q CB -0.123 28.570 28.738 -0.076 0.000 0.896 319 Q HN 0.385 nan 8.270 nan 0.000 0.428 320 N N -0.566 117.925 118.700 -0.349 0.000 2.364 320 N HA -0.042 4.701 4.740 0.005 0.000 0.183 320 N C -0.214 175.015 175.510 -0.469 0.000 1.022 320 N CA 0.544 53.221 53.050 -0.623 0.000 0.883 320 N CB 0.051 37.738 38.487 -1.335 0.000 0.965 320 N HN 0.081 nan 8.380 nan 0.000 0.438 321 M N 0.000 119.452 119.600 -0.247 0.000 2.572 321 M HA 0.000 4.483 4.480 0.005 0.000 0.227 321 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 321 M CB 0.000 32.564 32.600 -0.059 0.000 1.302 321 M HN 0.000 nan 8.290 nan 0.000 0.411