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 3bit_1_B DATA FIRST_RESID 6 DATA SEQUENCE IDFDVFKKRI ELLYSKYNEF EGSPNSLLFV LGSSNAENPY QKTTILHNWL DATA SEQUENCE LSYEFPATLI ALVPGKVIII TSSAKAKHLQ KAIDLFKDPX XKITLELWQR DATA SEQUENCE NXXEPELNKK LFDDVIALIN SAGKTVGIPE KDSYQGKFXT EWNPVWEAAV DATA SEQUENCE KENEFNVIDI SLGLSKVWEV KDVNEQAFLS VSSKGSDKFX DLLSNEXVRA DATA SEQUENCE VDEELKITNA KLSDKIENKI DDVKFLKQLS PDLSALCPPN YKFNFDLLDW DATA SEQUENCE TYSPIIQSGK KFDLRVSARS TNDQLYGNGC ILASCGIRYN NYCSNITRTF DATA SEQUENCE LIDPSEEXAN NYDFLLTLQK EIVTNILKPG RTPKEVYESV IEYIEKTKPE DATA SEQUENCE LVPNFTKNIG SLIGLEFRDS NFILNVKNDY RKIQRGDCFN ISFGFNNLKD DATA SEQUENCE SQSANNYALQ LADTVQIPLD ETEPPRFLTN YTKAKSQISF YF 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 175.752 176.117 -0.608 0.000 1.063 6 I CA 0.000 61.045 61.300 -0.424 0.000 1.566 6 I CB 0.000 37.643 38.000 -0.595 0.000 1.214 7 D N 5.881 126.084 120.400 -0.328 0.000 2.336 7 D HA 0.209 4.842 4.640 -0.011 0.000 0.249 7 D C 0.453 176.641 176.300 -0.186 0.000 1.213 7 D CA 0.179 54.049 54.000 -0.217 0.000 0.870 7 D CB 0.712 41.529 40.800 0.029 0.000 1.076 7 D HN 0.256 nan 8.370 nan 0.000 0.483 8 F N 1.840 121.815 119.950 0.042 0.000 2.367 8 F HA -0.043 4.477 4.527 -0.011 0.000 0.298 8 F C 2.077 177.944 175.800 0.112 0.000 1.094 8 F CA 0.082 58.142 58.000 0.099 0.000 1.409 8 F CB -0.127 38.909 39.000 0.059 0.000 1.064 8 F HN 0.305 nan 8.300 nan 0.000 0.528 9 D N 0.295 120.816 120.400 0.201 0.000 2.104 9 D HA -0.153 4.480 4.640 -0.011 0.000 0.194 9 D C 2.576 178.910 176.300 0.057 0.000 0.994 9 D CA 1.327 55.380 54.000 0.088 0.000 0.830 9 D CB -0.586 40.246 40.800 0.053 0.000 0.959 9 D HN 0.094 nan 8.370 nan 0.000 0.452 10 V N 0.886 120.843 119.914 0.072 0.000 2.307 10 V HA -0.222 3.891 4.120 -0.011 0.000 0.245 10 V C 2.183 178.256 176.094 -0.035 0.000 1.045 10 V CA 1.282 63.592 62.300 0.016 0.000 1.024 10 V CB -0.592 31.259 31.823 0.047 0.000 0.651 10 V HN 0.086 nan 8.190 nan 0.000 0.449 11 F N 1.494 121.389 119.950 -0.092 0.000 2.091 11 F HA -0.284 4.236 4.527 -0.011 0.000 0.299 11 F C 2.460 178.245 175.800 -0.025 0.000 1.103 11 F CA 2.532 60.482 58.000 -0.083 0.000 1.228 11 F CB -0.335 38.698 39.000 0.056 0.000 0.984 11 F HN 0.049 nan 8.300 nan 0.000 0.477 12 K N 0.606 120.973 120.400 -0.055 0.000 2.026 12 K HA -0.251 4.062 4.320 -0.011 0.000 0.208 12 K C 2.397 178.844 176.600 -0.256 0.000 1.048 12 K CA 1.762 57.899 56.287 -0.250 0.000 0.929 12 K CB -0.377 31.914 32.500 -0.350 0.000 0.713 12 K HN 0.337 nan 8.250 nan 0.000 0.439 13 K N 0.562 120.854 120.400 -0.181 0.000 2.063 13 K HA -0.180 4.134 4.320 -0.011 0.000 0.208 13 K C 2.084 178.587 176.600 -0.163 0.000 1.048 13 K CA 1.504 57.710 56.287 -0.134 0.000 0.928 13 K CB 0.002 32.452 32.500 -0.083 0.000 0.713 13 K HN 0.125 nan 8.250 nan 0.000 0.442 14 R N 0.019 120.322 120.500 -0.329 0.000 2.073 14 R HA -0.052 4.282 4.340 -0.011 0.000 0.229 14 R C 2.412 178.514 176.300 -0.330 0.000 1.120 14 R CA 1.145 56.906 56.100 -0.565 0.000 0.967 14 R CB -0.360 29.166 30.300 -1.291 0.000 0.862 14 R HN 0.196 nan 8.270 nan 0.000 0.436 15 I N 1.798 122.148 120.570 -0.366 0.000 2.286 15 I HA -0.240 3.924 4.170 -0.011 0.000 0.248 15 I C 1.773 177.898 176.117 0.013 0.000 1.115 15 I CA 1.664 62.836 61.300 -0.212 0.000 1.392 15 I CB -0.019 37.683 38.000 -0.496 0.000 1.065 15 I HN 0.146 nan 8.210 nan 0.000 0.418 16 E N -0.428 119.770 120.200 -0.004 0.000 2.072 16 E HA -0.235 4.108 4.350 -0.011 0.000 0.191 16 E C 2.074 178.768 176.600 0.156 0.000 0.985 16 E CA 1.150 57.602 56.400 0.087 0.000 0.801 16 E CB -0.271 29.435 29.700 0.011 0.000 0.750 16 E HN 0.346 nan 8.360 nan 0.000 0.452 17 L N 1.317 122.623 121.223 0.138 0.000 1.989 17 L HA -0.205 4.128 4.340 -0.011 0.000 0.211 17 L C 2.105 179.134 176.870 0.266 0.000 1.071 17 L CA 1.607 56.573 54.840 0.211 0.000 0.749 17 L CB -0.598 41.636 42.059 0.293 0.000 0.890 17 L HN 0.187 nan 8.230 nan 0.000 0.431 18 L N -1.797 119.634 121.223 0.347 0.000 1.989 18 L HA -0.305 4.028 4.340 -0.011 0.000 0.211 18 L C 2.577 179.629 176.870 0.303 0.000 1.071 18 L CA 2.039 57.093 54.840 0.357 0.000 0.749 18 L CB -0.526 41.780 42.059 0.411 0.000 0.890 18 L HN 0.456 nan 8.230 nan 0.000 0.431 19 Y N 0.402 120.824 120.300 0.204 0.000 2.224 19 Y HA -0.299 4.244 4.550 -0.011 0.000 0.289 19 Y C 2.889 178.792 175.900 0.005 0.000 1.146 19 Y CA 1.854 60.087 58.100 0.221 0.000 1.182 19 Y CB -0.187 38.367 38.460 0.157 0.000 0.983 19 Y HN 0.376 nan 8.280 nan 0.000 0.524 20 S N -0.914 114.840 115.700 0.091 0.000 2.515 20 S HA -0.062 4.401 4.470 -0.011 0.000 0.231 20 S C 1.612 176.133 174.600 -0.132 0.000 0.987 20 S CA 0.743 58.916 58.200 -0.045 0.000 0.936 20 S CB -0.142 63.093 63.200 0.058 0.000 0.766 20 S HN 0.373 nan 8.310 nan 0.000 0.528 21 K N 0.515 120.844 120.400 -0.118 0.000 2.365 21 K HA 0.171 4.485 4.320 -0.011 0.000 0.195 21 K C 1.767 178.123 176.600 -0.407 0.000 1.079 21 K CA 0.721 56.931 56.287 -0.130 0.000 0.979 21 K CB -0.412 32.133 32.500 0.074 0.000 0.929 21 K HN 0.741 nan 8.250 nan 0.000 0.523 22 Y N 0.966 120.850 120.300 -0.693 0.000 2.352 22 Y HA -0.023 4.521 4.550 -0.011 0.000 0.292 22 Y C 1.189 176.616 175.900 -0.790 0.000 1.136 22 Y CA 1.167 58.435 58.100 -1.386 0.000 1.227 22 Y CB -0.818 37.012 38.460 -1.050 0.000 0.991 22 Y HN -0.037 nan 8.280 nan 0.000 0.545 23 N N 0.646 118.829 118.700 -0.862 0.000 2.364 23 N HA -0.112 4.621 4.740 -0.011 0.000 0.183 23 N C 0.981 176.358 175.510 -0.222 0.000 1.022 23 N CA 1.395 54.149 53.050 -0.494 0.000 0.883 23 N CB -0.105 38.061 38.487 -0.534 0.000 0.965 23 N HN 0.557 nan 8.380 nan 0.000 0.438 24 E N -0.559 119.526 120.200 -0.191 0.000 2.479 24 E HA 0.061 4.405 4.350 -0.011 0.000 0.193 24 E C -0.323 176.375 176.600 0.162 0.000 1.049 24 E CA -0.178 56.210 56.400 -0.021 0.000 0.870 24 E CB 0.212 29.901 29.700 -0.019 0.000 0.944 24 E HN 0.150 nan 8.360 nan 0.000 0.492 25 F N 1.906 121.849 119.950 -0.011 0.000 2.586 25 F HA 0.034 4.555 4.527 -0.010 0.000 0.344 25 F C 1.241 177.033 175.800 -0.013 0.000 1.188 25 F CA -0.992 57.005 58.000 -0.005 0.000 1.359 25 F CB -0.010 39.004 39.000 0.024 0.000 1.129 25 F HN -0.091 nan 8.300 nan 0.000 0.609 26 E N 0.554 120.840 120.200 0.145 0.000 2.465 26 E HA 0.321 4.664 4.350 -0.011 0.000 0.260 26 E C 0.942 177.586 176.600 0.074 0.000 0.980 26 E CA 1.146 57.581 56.400 0.059 0.000 0.927 26 E CB -0.010 29.681 29.700 -0.014 0.000 0.934 26 E HN 0.726 nan 8.360 nan 0.000 0.459 27 G N 3.232 112.063 108.800 0.051 0.000 2.176 27 G HA2 -0.333 3.620 3.960 -0.011 0.000 0.253 27 G HA3 -0.333 3.620 3.960 -0.011 0.000 0.253 27 G C 0.249 175.184 174.900 0.058 0.000 0.979 27 G CA 0.266 45.395 45.100 0.048 0.000 0.641 27 G HN 1.223 nan 8.290 nan 0.000 0.530 28 S N 0.347 116.089 115.700 0.069 0.000 3.436 28 S HA -0.122 4.342 4.470 -0.011 0.000 0.393 28 S C -1.497 173.136 174.600 0.055 0.000 0.914 28 S CA 0.940 59.164 58.200 0.041 0.000 1.317 28 S CB -0.906 62.297 63.200 0.006 0.000 0.920 28 S HN 0.989 nan 8.310 nan 0.000 0.564 29 P HA 0.191 nan 4.420 nan 0.000 0.271 29 P C 0.514 177.909 177.300 0.159 0.000 1.216 29 P CA -0.251 62.919 63.100 0.117 0.000 0.776 29 P CB 0.485 32.259 31.700 0.124 0.000 0.881 30 N N 0.086 118.852 118.700 0.111 0.000 2.270 30 N HA -0.033 4.700 4.740 -0.011 0.000 0.181 30 N C 0.113 175.755 175.510 0.219 0.000 1.016 30 N CA 0.902 54.028 53.050 0.127 0.000 0.870 30 N CB 0.086 38.620 38.487 0.077 0.000 0.979 30 N HN 0.368 nan 8.380 nan 0.000 0.431 31 S N -0.604 115.146 115.700 0.083 0.000 2.627 31 S HA 0.562 5.025 4.470 -0.011 0.000 0.283 31 S C -1.129 173.272 174.600 -0.330 0.000 1.127 31 S CA -0.862 57.279 58.200 -0.097 0.000 0.863 31 S CB 2.061 65.205 63.200 -0.093 0.000 1.121 31 S HN -0.041 nan 8.310 nan 0.000 0.479 32 L N 1.821 122.748 121.223 -0.494 0.000 2.362 32 L HA 0.719 5.052 4.340 -0.011 0.000 0.271 32 L C -1.530 175.084 176.870 -0.428 0.000 1.002 32 L CA -0.947 53.594 54.840 -0.497 0.000 0.818 32 L CB 1.699 43.464 42.059 -0.491 0.000 1.298 32 L HN 0.444 nan 8.230 nan 0.000 0.420 33 L N 2.864 123.709 121.223 -0.629 0.000 2.476 33 L HA 0.608 4.942 4.340 -0.011 0.000 0.269 33 L C -1.725 174.732 176.870 -0.689 0.000 0.965 33 L CA 0.028 54.557 54.840 -0.518 0.000 0.845 33 L CB 1.639 43.410 42.059 -0.480 0.000 1.259 33 L HN 0.254 nan 8.230 nan 0.000 0.403 34 F N 4.819 124.648 119.950 -0.201 0.000 2.507 34 F HA 0.704 5.225 4.527 -0.012 0.000 0.328 34 F C -0.341 175.323 175.800 -0.227 0.000 1.136 34 F CA -0.901 57.016 58.000 -0.140 0.000 0.930 34 F CB 2.230 41.217 39.000 -0.022 0.000 1.166 34 F HN 0.120 nan 8.300 nan 0.000 0.436 35 V N 5.113 124.968 119.914 -0.099 0.000 2.444 35 V HA 0.454 4.568 4.120 -0.011 0.000 0.294 35 V C -1.028 174.931 176.094 -0.226 0.000 1.022 35 V CA -0.681 61.479 62.300 -0.233 0.000 0.850 35 V CB 1.893 33.371 31.823 -0.574 0.000 0.992 35 V HN 0.522 nan 8.190 nan 0.000 0.426 36 L N 4.628 125.625 121.223 -0.376 0.000 2.333 36 L HA 0.842 5.175 4.340 -0.011 0.000 0.280 36 L C 0.541 177.063 176.870 -0.580 0.000 1.004 36 L CA 0.476 54.822 54.840 -0.822 0.000 0.820 36 L CB 1.203 42.774 42.059 -0.812 0.000 1.247 36 L HN 0.707 nan 8.230 nan 0.000 0.416 37 G N 3.436 111.963 108.800 -0.456 0.000 3.286 37 G HA2 0.238 4.191 3.960 -0.011 0.000 0.173 37 G HA3 0.238 4.191 3.960 -0.011 0.000 0.173 37 G C -0.326 174.531 174.900 -0.073 0.000 1.704 37 G CA -0.212 44.866 45.100 -0.037 0.000 1.041 37 G HN 0.596 nan 8.290 nan 0.000 0.561 38 S N 0.060 115.806 115.700 0.077 0.000 2.592 38 S HA 0.417 4.880 4.470 -0.011 0.000 0.271 38 S C 0.559 175.204 174.600 0.074 0.000 1.326 38 S CA -0.404 57.829 58.200 0.054 0.000 1.024 38 S CB 1.221 64.469 63.200 0.080 0.000 0.921 38 S HN 0.812 nan 8.310 nan 0.000 0.527 39 S N 2.510 118.224 115.700 0.022 0.000 2.531 39 S HA 0.245 4.709 4.470 -0.011 0.000 0.279 39 S C -0.339 174.283 174.600 0.038 0.000 1.305 39 S CA -0.738 57.478 58.200 0.027 0.000 1.058 39 S CB 0.092 63.281 63.200 -0.019 0.000 0.899 39 S HN 0.640 nan 8.310 nan 0.000 0.493 40 N N 1.480 120.208 118.700 0.046 0.000 2.524 40 N HA 0.458 5.191 4.740 -0.011 0.000 0.261 40 N C 0.526 176.016 175.510 -0.034 0.000 0.998 40 N CA -0.429 52.626 53.050 0.009 0.000 0.915 40 N CB 1.437 39.931 38.487 0.011 0.000 1.187 40 N HN 0.696 nan 8.380 nan 0.000 0.507 41 A N 3.164 125.959 122.820 -0.042 0.000 2.070 41 A HA -0.077 4.236 4.320 -0.011 0.000 0.220 41 A C 1.473 179.009 177.584 -0.079 0.000 1.159 41 A CA 1.235 53.232 52.037 -0.066 0.000 0.656 41 A CB -0.145 18.826 19.000 -0.049 0.000 0.800 41 A HN 0.799 nan 8.150 nan 0.000 0.453 42 E N -0.822 119.344 120.200 -0.057 0.000 2.371 42 E HA -0.016 4.328 4.350 -0.011 0.000 0.194 42 E C 0.437 176.997 176.600 -0.066 0.000 1.012 42 E CA 0.199 56.569 56.400 -0.050 0.000 0.860 42 E CB 0.017 29.701 29.700 -0.027 0.000 0.811 42 E HN 0.657 nan 8.360 nan 0.000 0.502 43 N N 0.824 119.470 118.700 -0.089 0.000 2.804 43 N HA 0.107 4.840 4.740 -0.011 0.000 0.251 43 N C -2.228 173.179 175.510 -0.172 0.000 1.250 43 N CA -1.391 51.594 53.050 -0.109 0.000 0.820 43 N CB 0.979 39.417 38.487 -0.082 0.000 1.156 43 N HN -0.111 nan 8.380 nan 0.000 0.512 44 P HA 0.022 nan 4.420 nan 0.000 0.249 44 P C -0.260 176.797 177.300 -0.404 0.000 1.229 44 P CA 0.583 63.409 63.100 -0.456 0.000 0.788 44 P CB -0.060 31.210 31.700 -0.716 0.000 1.072 45 Y N -0.292 120.019 120.300 0.018 0.000 2.720 45 Y HA 0.281 4.823 4.550 -0.012 0.000 0.277 45 Y C 1.058 176.976 175.900 0.030 0.000 1.144 45 Y CA -0.859 57.253 58.100 0.020 0.000 1.221 45 Y CB 0.195 38.686 38.460 0.051 0.000 1.163 45 Y HN -0.070 nan 8.280 nan 0.000 0.537 46 Q N 0.858 120.730 119.800 0.119 0.000 2.394 46 Q HA 0.077 4.411 4.340 -0.011 0.000 0.248 46 Q C 0.941 177.050 176.000 0.181 0.000 0.992 46 Q CA -0.360 55.508 55.803 0.110 0.000 0.888 46 Q CB 1.095 29.826 28.738 -0.012 0.000 1.257 46 Q HN 0.253 nan 8.270 nan 0.000 0.462 47 K N 0.905 121.443 120.400 0.230 0.000 2.103 47 K HA -0.129 4.185 4.320 -0.011 0.000 0.207 47 K C 1.885 178.693 176.600 0.345 0.000 1.048 47 K CA 1.651 58.143 56.287 0.342 0.000 0.930 47 K CB -0.264 32.454 32.500 0.365 0.000 0.716 47 K HN 0.641 nan 8.250 nan 0.000 0.444 48 T N 0.948 115.703 114.554 0.334 0.000 2.777 48 T HA -0.092 4.251 4.350 -0.011 0.000 0.266 48 T C 1.964 176.673 174.700 0.015 0.000 1.040 48 T CA 1.745 63.995 62.100 0.250 0.000 1.141 48 T CB -0.323 68.709 68.868 0.273 0.000 0.868 48 T HN 0.276 nan 8.240 nan 0.000 0.444 49 T N 2.728 117.316 114.554 0.056 0.000 2.684 49 T HA -0.058 4.285 4.350 -0.011 0.000 0.267 49 T C 1.951 176.632 174.700 -0.032 0.000 1.036 49 T CA 0.837 62.916 62.100 -0.036 0.000 1.148 49 T CB -0.326 68.577 68.868 0.059 0.000 0.863 49 T HN 0.188 nan 8.240 nan 0.000 0.436 50 I N 1.085 121.627 120.570 -0.046 0.000 2.163 50 I HA -0.111 4.053 4.170 -0.011 0.000 0.243 50 I C 2.380 178.315 176.117 -0.302 0.000 1.085 50 I CA 1.062 62.199 61.300 -0.272 0.000 1.347 50 I CB -1.516 36.195 38.000 -0.481 0.000 1.044 50 I HN 0.219 nan 8.210 nan 0.000 0.408 51 L N 0.509 121.679 121.223 -0.088 0.000 2.013 51 L HA -0.269 4.064 4.340 -0.011 0.000 0.212 51 L C 2.658 179.605 176.870 0.129 0.000 1.073 51 L CA 2.011 56.907 54.840 0.094 0.000 0.753 51 L CB -0.787 41.250 42.059 -0.036 0.000 0.890 51 L HN 0.202 nan 8.230 nan 0.000 0.432 52 H N -0.111 118.900 119.070 -0.098 0.000 2.319 52 H HA -0.127 4.423 4.556 -0.010 0.000 0.299 52 H C 2.187 177.452 175.328 -0.105 0.000 1.092 52 H CA 1.764 57.740 56.048 -0.119 0.000 1.302 52 H CB -0.514 29.192 29.762 -0.093 0.000 1.373 52 H HN 0.394 nan 8.280 nan 0.000 0.497 53 N N -0.376 118.354 118.700 0.050 0.000 2.069 53 N HA -0.183 4.551 4.740 -0.011 0.000 0.191 53 N C 1.802 177.307 175.510 -0.008 0.000 1.031 53 N CA 1.158 54.188 53.050 -0.034 0.000 0.852 53 N CB -0.719 37.699 38.487 -0.116 0.000 1.018 53 N HN 0.429 nan 8.380 nan 0.000 0.423 54 W N 1.575 122.752 121.300 -0.205 0.000 2.381 54 W HA 0.057 4.711 4.660 -0.011 0.000 0.301 54 W C 1.925 178.432 176.519 -0.021 0.000 1.205 54 W CA 0.891 58.161 57.345 -0.125 0.000 1.285 54 W CB -0.438 28.930 29.460 -0.153 0.000 1.133 54 W HN -0.008 nan 8.180 nan 0.000 0.521 55 L N -0.573 120.652 121.223 0.003 0.000 2.127 55 L HA -0.042 4.292 4.340 -0.011 0.000 0.203 55 L C 1.829 178.684 176.870 -0.026 0.000 1.080 55 L CA 0.908 55.710 54.840 -0.064 0.000 0.768 55 L CB -0.516 41.574 42.059 0.052 0.000 0.924 55 L HN -0.055 nan 8.230 nan 0.000 0.444 56 L N -1.714 119.400 121.223 -0.180 0.000 2.966 56 L HA 0.208 4.541 4.340 -0.011 0.000 0.262 56 L C 1.167 177.807 176.870 -0.383 0.000 1.165 56 L CA 0.533 55.152 54.840 -0.369 0.000 0.978 56 L CB 0.564 42.218 42.059 -0.675 0.000 1.337 56 L HN 0.343 nan 8.230 nan 0.000 0.563 57 S N -0.592 114.977 115.700 -0.219 0.000 3.018 57 S HA -0.249 4.214 4.470 -0.011 0.000 0.274 57 S C 0.023 174.619 174.600 -0.007 0.000 1.300 57 S CA 1.194 59.316 58.200 -0.130 0.000 1.179 57 S CB -2.247 60.891 63.200 -0.102 0.000 1.427 57 S HN 0.773 nan 8.310 nan 0.000 0.668 58 Y N -2.862 117.427 120.300 -0.019 0.000 3.097 58 Y HA 0.629 5.173 4.550 -0.011 0.000 0.412 58 Y C -0.911 175.084 175.900 0.159 0.000 1.225 58 Y CA -0.781 57.321 58.100 0.004 0.000 1.156 58 Y CB -0.248 38.175 38.460 -0.062 0.000 1.983 58 Y HN 0.224 nan 8.280 nan 0.000 0.431 59 E N 0.918 121.403 120.200 0.475 0.000 2.259 59 E HA 0.379 4.722 4.350 -0.011 0.000 0.281 59 E C -1.789 175.112 176.600 0.501 0.000 1.027 59 E CA -0.686 55.936 56.400 0.371 0.000 0.838 59 E CB 0.575 30.351 29.700 0.126 0.000 1.066 59 E HN 0.422 nan 8.360 nan 0.000 0.401 60 F N 5.943 126.059 119.950 0.278 0.000 2.308 60 F HA 0.317 4.837 4.527 -0.011 0.000 0.370 60 F C -2.013 173.782 175.800 -0.009 0.000 1.100 60 F CA -2.755 55.298 58.000 0.088 0.000 1.108 60 F CB 0.822 39.791 39.000 -0.052 0.000 1.293 60 F HN 0.274 nan 8.300 nan 0.000 0.478 61 P HA 0.127 nan 4.420 nan 0.000 0.268 61 P C -0.100 177.046 177.300 -0.257 0.000 1.208 61 P CA 0.298 63.310 63.100 -0.148 0.000 0.777 61 P CB 0.676 32.307 31.700 -0.115 0.000 0.875 62 A N 0.345 122.868 122.820 -0.494 0.000 2.667 62 A HA -0.124 4.189 4.320 -0.011 0.000 0.298 62 A C 0.121 177.004 177.584 -1.168 0.000 1.483 62 A CA 1.121 52.542 52.037 -1.027 0.000 0.738 62 A CB -2.570 16.206 19.000 -0.373 0.000 1.067 62 A HN 0.457 nan 8.150 nan 0.000 0.451 63 T N -0.037 113.928 114.554 -0.981 0.000 2.971 63 T HA 0.606 4.949 4.350 -0.011 0.000 0.304 63 T C -0.451 174.124 174.700 -0.208 0.000 1.038 63 T CA -0.135 61.743 62.100 -0.370 0.000 1.007 63 T CB 1.670 70.515 68.868 -0.038 0.000 1.055 63 T HN 1.062 nan 8.240 nan 0.000 0.451 64 L N 4.472 125.698 121.223 0.005 0.000 2.329 64 L HA 0.774 5.107 4.340 -0.011 0.000 0.279 64 L C -1.460 175.377 176.870 -0.055 0.000 1.014 64 L CA -0.898 53.934 54.840 -0.013 0.000 0.814 64 L CB 0.798 42.867 42.059 0.017 0.000 1.257 64 L HN 0.652 nan 8.230 nan 0.000 0.424 65 I N 4.944 125.498 120.570 -0.027 0.000 2.466 65 I HA 0.632 4.795 4.170 -0.011 0.000 0.289 65 I C -0.402 175.729 176.117 0.024 0.000 1.026 65 I CA -0.463 60.824 61.300 -0.022 0.000 1.078 65 I CB 1.949 39.948 38.000 -0.001 0.000 1.249 65 I HN 0.682 nan 8.210 nan 0.000 0.429 66 A N 6.771 129.544 122.820 -0.078 0.000 2.365 66 A HA 0.903 5.216 4.320 -0.011 0.000 0.318 66 A C -1.264 176.276 177.584 -0.073 0.000 1.091 66 A CA -0.471 51.513 52.037 -0.090 0.000 0.763 66 A CB 1.271 20.188 19.000 -0.138 0.000 1.248 66 A HN 0.562 nan 8.150 nan 0.000 0.442 67 L N 2.451 123.631 121.223 -0.073 0.000 2.319 67 L HA 0.618 4.951 4.340 -0.011 0.000 0.281 67 L C 0.035 176.906 176.870 0.002 0.000 1.005 67 L CA -0.314 54.511 54.840 -0.024 0.000 0.828 67 L CB 1.666 43.693 42.059 -0.054 0.000 1.227 67 L HN 0.686 nan 8.230 nan 0.000 0.415 68 V N 1.532 121.522 119.914 0.127 0.000 3.074 68 V HA 0.781 4.894 4.120 -0.011 0.000 0.314 68 V C -2.632 173.662 176.094 0.333 0.000 1.117 68 V CA -2.913 59.501 62.300 0.189 0.000 1.014 68 V CB 1.795 33.684 31.823 0.110 0.000 1.057 68 V HN 0.482 nan 8.190 nan 0.000 0.438 69 P HA 0.270 nan 4.420 nan 0.000 0.260 69 P C 0.955 178.417 177.300 0.270 0.000 1.185 69 P CA 2.118 65.407 63.100 0.314 0.000 0.763 69 P CB 0.435 32.227 31.700 0.155 0.000 0.776 70 G N 1.941 110.926 108.800 0.308 0.000 2.176 70 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.253 70 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.253 70 G C 0.119 174.997 174.900 -0.037 0.000 0.979 70 G CA 0.143 45.293 45.100 0.083 0.000 0.641 70 G HN 0.631 nan 8.290 nan 0.000 0.530 71 K N -0.467 119.909 120.400 -0.040 0.000 2.561 71 K HA 0.534 4.848 4.320 -0.011 0.000 0.254 71 K C -1.029 175.504 176.600 -0.113 0.000 0.942 71 K CA -0.672 55.564 56.287 -0.084 0.000 0.818 71 K CB 2.556 35.047 32.500 -0.015 0.000 1.306 71 K HN 0.115 nan 8.250 nan 0.000 0.435 72 V N 5.096 124.885 119.914 -0.208 0.000 2.398 72 V HA 0.469 4.583 4.120 -0.011 0.000 0.286 72 V C -0.308 175.630 176.094 -0.258 0.000 1.026 72 V CA -0.858 61.315 62.300 -0.213 0.000 0.868 72 V CB 1.360 33.020 31.823 -0.271 0.000 0.982 72 V HN 0.567 nan 8.190 nan 0.000 0.443 73 I N 6.085 126.481 120.570 -0.291 0.000 2.378 73 I HA 0.515 4.679 4.170 -0.011 0.000 0.291 73 I C -0.208 175.672 176.117 -0.395 0.000 0.992 73 I CA -0.531 60.473 61.300 -0.494 0.000 1.154 73 I CB 1.696 39.255 38.000 -0.735 0.000 1.315 73 I HN 0.450 nan 8.210 nan 0.000 0.448 74 I N 7.077 127.418 120.570 -0.381 0.000 2.410 74 I HA 0.419 4.583 4.170 -0.011 0.000 0.286 74 I C -0.321 175.702 176.117 -0.158 0.000 1.009 74 I CA -0.472 60.690 61.300 -0.231 0.000 1.111 74 I CB 1.945 39.831 38.000 -0.191 0.000 1.262 74 I HN 0.327 nan 8.210 nan 0.000 0.443 75 I N 5.755 126.292 120.570 -0.056 0.000 2.312 75 I HA 0.467 4.630 4.170 -0.011 0.000 0.290 75 I C 0.174 176.363 176.117 0.120 0.000 1.008 75 I CA 0.079 61.447 61.300 0.113 0.000 1.226 75 I CB 1.721 39.864 38.000 0.239 0.000 1.371 75 I HN 0.564 nan 8.210 nan 0.000 0.468 76 T N 3.046 117.669 114.554 0.115 0.000 2.693 76 T HA 0.284 4.627 4.350 -0.011 0.000 0.304 76 T C -0.517 174.241 174.700 0.096 0.000 1.471 76 T CA -0.484 61.669 62.100 0.088 0.000 0.993 76 T CB 1.347 70.266 68.868 0.084 0.000 1.554 76 T HN 0.632 nan 8.240 nan 0.000 0.496 77 S N 1.074 116.821 115.700 0.079 0.000 2.580 77 S HA 0.221 4.684 4.470 -0.011 0.000 0.266 77 S C 1.440 176.080 174.600 0.066 0.000 1.354 77 S CA 0.561 58.800 58.200 0.065 0.000 1.008 77 S CB 0.575 63.800 63.200 0.042 0.000 0.898 77 S HN 0.670 nan 8.310 nan 0.000 0.555 78 S N 1.888 117.615 115.700 0.045 0.000 2.368 78 S HA -0.042 4.421 4.470 -0.011 0.000 0.225 78 S C 2.287 176.898 174.600 0.019 0.000 1.030 78 S CA 1.049 59.267 58.200 0.031 0.000 0.999 78 S CB -1.064 62.146 63.200 0.016 0.000 0.844 78 S HN 0.919 nan 8.310 nan 0.000 0.459 79 A N 1.845 124.674 122.820 0.015 0.000 1.877 79 A HA -0.119 4.194 4.320 -0.011 0.000 0.216 79 A C 2.053 179.663 177.584 0.042 0.000 1.186 79 A CA 1.491 53.521 52.037 -0.011 0.000 0.620 79 A CB -0.434 18.567 19.000 0.001 0.000 0.822 79 A HN 0.435 nan 8.150 nan 0.000 0.443 80 K N -0.332 120.151 120.400 0.138 0.000 2.097 80 K HA -0.011 4.302 4.320 -0.011 0.000 0.205 80 K C 2.225 178.985 176.600 0.268 0.000 1.050 80 K CA 0.961 57.432 56.287 0.307 0.000 0.938 80 K CB -0.302 32.353 32.500 0.260 0.000 0.718 80 K HN 0.442 nan 8.250 nan 0.000 0.442 81 A N 1.731 124.629 122.820 0.130 0.000 1.978 81 A HA -0.215 4.098 4.320 -0.011 0.000 0.220 81 A C 1.864 179.470 177.584 0.036 0.000 1.170 81 A CA 1.537 53.616 52.037 0.070 0.000 0.636 81 A CB -0.271 18.758 19.000 0.049 0.000 0.810 81 A HN 0.191 nan 8.150 nan 0.000 0.448 82 K N -1.179 119.222 120.400 0.001 0.000 2.057 82 K HA -0.135 4.178 4.320 -0.011 0.000 0.207 82 K C 1.949 178.529 176.600 -0.034 0.000 1.049 82 K CA 1.349 57.599 56.287 -0.062 0.000 0.931 82 K CB -0.297 32.117 32.500 -0.144 0.000 0.714 82 K HN 0.600 nan 8.250 nan 0.000 0.440 83 H N 0.344 119.474 119.070 0.100 0.000 2.422 83 H HA -0.091 4.459 4.556 -0.011 0.000 0.298 83 H C 1.776 177.238 175.328 0.224 0.000 1.098 83 H CA 1.182 57.331 56.048 0.167 0.000 1.315 83 H CB 0.083 29.982 29.762 0.229 0.000 1.382 83 H HN 0.162 nan 8.280 nan 0.000 0.523 84 L N 0.469 121.806 121.223 0.190 0.000 2.607 84 L HA 0.023 4.356 4.340 -0.011 0.000 0.228 84 L C 2.399 179.113 176.870 -0.261 0.000 1.123 84 L CA 0.001 54.824 54.840 -0.028 0.000 0.890 84 L CB 0.039 42.008 42.059 -0.151 0.000 1.103 84 L HN 0.084 nan 8.230 nan 0.000 0.468 85 Q N 1.251 120.964 119.800 -0.145 0.000 2.096 85 Q HA -0.198 4.136 4.340 -0.011 0.000 0.204 85 Q C 2.113 177.954 176.000 -0.265 0.000 0.982 85 Q CA 1.664 57.371 55.803 -0.159 0.000 0.850 85 Q CB 0.094 28.785 28.738 -0.078 0.000 0.901 85 Q HN 0.163 nan 8.270 nan 0.000 0.422 86 K N -0.239 119.925 120.400 -0.395 0.000 2.209 86 K HA -0.052 4.262 4.320 -0.011 0.000 0.204 86 K C 1.901 178.162 176.600 -0.564 0.000 1.048 86 K CA 0.944 56.979 56.287 -0.420 0.000 0.940 86 K CB -0.280 32.038 32.500 -0.302 0.000 0.729 86 K HN 0.352 nan 8.250 nan 0.000 0.451 87 A N 1.506 123.772 122.820 -0.923 0.000 1.972 87 A HA -0.140 4.174 4.320 -0.011 0.000 0.219 87 A C 2.132 179.711 177.584 -0.007 0.000 1.169 87 A CA 1.051 52.781 52.037 -0.512 0.000 0.635 87 A CB -0.512 18.179 19.000 -0.514 0.000 0.810 87 A HN 0.194 nan 8.150 nan 0.000 0.446 88 I N -0.508 120.010 120.570 -0.087 0.000 2.163 88 I HA -0.286 3.877 4.170 -0.011 0.000 0.243 88 I C 2.117 178.290 176.117 0.093 0.000 1.085 88 I CA 1.990 63.293 61.300 0.006 0.000 1.347 88 I CB -0.460 37.513 38.000 -0.046 0.000 1.044 88 I HN 0.280 nan 8.210 nan 0.000 0.408 89 D N 0.355 120.768 120.400 0.023 0.000 2.219 89 D HA -0.131 4.502 4.640 -0.011 0.000 0.205 89 D C 1.995 178.315 176.300 0.034 0.000 0.970 89 D CA 0.751 54.764 54.000 0.022 0.000 0.851 89 D CB 0.112 40.903 40.800 -0.015 0.000 0.943 89 D HN 0.067 nan 8.370 nan 0.000 0.488 90 L N -0.542 120.705 121.223 0.040 0.000 2.131 90 L HA -0.080 4.254 4.340 -0.011 0.000 0.210 90 L C 1.101 177.874 176.870 -0.162 0.000 1.092 90 L CA 1.167 55.966 54.840 -0.069 0.000 0.759 90 L CB -0.445 41.543 42.059 -0.118 0.000 0.903 90 L HN 0.111 nan 8.230 nan 0.000 0.435 91 F N -0.817 119.110 119.950 -0.037 0.000 2.676 91 F HA 0.096 4.616 4.527 -0.011 0.000 0.300 91 F C 1.627 177.403 175.800 -0.041 0.000 1.160 91 F CA 0.128 58.100 58.000 -0.047 0.000 1.401 91 F CB -0.639 38.324 39.000 -0.061 0.000 1.037 91 F HN -0.021 nan 8.300 nan 0.000 0.522 92 K N -0.017 120.430 120.400 0.079 0.000 2.358 92 K HA 0.022 4.336 4.320 -0.011 0.000 0.197 92 K C 0.401 177.007 176.600 0.009 0.000 1.025 92 K CA -0.179 56.133 56.287 0.042 0.000 1.104 92 K CB 0.056 32.575 32.500 0.032 0.000 0.855 92 K HN 0.194 nan 8.250 nan 0.000 0.531 93 D N 2.231 122.621 120.400 -0.017 0.000 2.303 93 D HA -0.022 4.611 4.640 -0.011 0.000 0.233 93 D C -1.941 174.351 176.300 -0.013 0.000 1.313 93 D CA -0.116 53.867 54.000 -0.029 0.000 0.883 93 D CB -0.080 40.682 40.800 -0.063 0.000 1.220 93 D HN -0.027 nan 8.370 nan 0.000 0.490 98 I N 1.943 122.464 120.570 -0.082 0.000 2.474 98 I HA 0.284 4.447 4.170 -0.011 0.000 0.294 98 I C -0.077 176.027 176.117 -0.023 0.000 1.005 98 I CA -0.813 60.390 61.300 -0.163 0.000 1.113 98 I CB 2.038 39.864 38.000 -0.290 0.000 1.289 98 I HN -0.009 nan 8.210 nan 0.000 0.436 99 T N 4.174 118.675 114.554 -0.088 0.000 2.888 99 T HA 0.576 4.920 4.350 -0.011 0.000 0.284 99 T C -0.633 173.922 174.700 -0.241 0.000 1.017 99 T CA -0.803 61.248 62.100 -0.083 0.000 1.022 99 T CB 1.923 70.776 68.868 -0.024 0.000 1.013 99 T HN 0.432 nan 8.240 nan 0.000 0.465 100 L N 2.186 123.216 121.223 -0.321 0.000 2.296 100 L HA 0.546 4.880 4.340 -0.011 0.000 0.286 100 L C -0.601 176.155 176.870 -0.191 0.000 1.023 100 L CA -0.482 54.113 54.840 -0.408 0.000 0.812 100 L CB 1.284 42.932 42.059 -0.685 0.000 1.223 100 L HN 0.887 nan 8.230 nan 0.000 0.421 101 E N 5.202 125.305 120.200 -0.162 0.000 2.199 101 E HA 0.407 4.750 4.350 -0.011 0.000 0.269 101 E C -1.374 175.167 176.600 -0.097 0.000 0.899 101 E CA -1.000 55.375 56.400 -0.043 0.000 0.772 101 E CB 2.754 32.526 29.700 0.120 0.000 1.155 101 E HN 0.312 nan 8.360 nan 0.000 0.408 102 L N 3.043 124.295 121.223 0.049 0.000 2.294 102 L HA 0.326 4.659 4.340 -0.011 0.000 0.283 102 L C -1.133 175.921 176.870 0.307 0.000 1.015 102 L CA -0.711 54.166 54.840 0.061 0.000 0.831 102 L CB 0.106 42.175 42.059 0.017 0.000 1.217 102 L HN 0.497 nan 8.230 nan 0.000 0.420 103 W N 3.524 124.820 121.300 -0.007 0.000 2.335 103 W HA 0.471 5.124 4.660 -0.011 0.000 0.307 103 W C 0.224 176.747 176.519 0.006 0.000 1.117 103 W CA -1.021 56.326 57.345 0.004 0.000 1.228 103 W CB 0.315 29.787 29.460 0.020 0.000 1.240 103 W HN 0.468 nan 8.180 nan 0.000 0.468 104 Q N 3.324 123.238 119.800 0.189 0.000 2.294 104 Q HA 0.350 4.683 4.340 -0.011 0.000 0.257 104 Q C 0.290 176.340 176.000 0.083 0.000 0.955 104 Q CA -0.451 55.417 55.803 0.110 0.000 0.936 104 Q CB 1.661 30.437 28.738 0.063 0.000 1.188 104 Q HN 0.321 nan 8.270 nan 0.000 0.420 105 R N 1.799 122.351 120.500 0.086 0.000 2.459 105 R HA 0.254 4.587 4.340 -0.011 0.000 0.281 105 R C -0.197 176.130 176.300 0.045 0.000 1.050 105 R CA -0.382 55.753 56.100 0.058 0.000 1.055 105 R CB 0.761 31.118 30.300 0.094 0.000 1.045 105 R HN 0.550 nan 8.270 nan 0.000 0.495 110 P HA 0.003 nan 4.420 nan 0.000 0.222 110 P C 0.980 178.273 177.300 -0.011 0.000 1.157 110 P CA 0.732 63.827 63.100 -0.008 0.000 0.816 110 P CB 0.790 32.495 31.700 0.009 0.000 0.813 111 E N 0.656 120.853 120.200 -0.005 0.000 2.065 111 E HA -0.208 4.135 4.350 -0.011 0.000 0.201 111 E C 2.084 178.672 176.600 -0.020 0.000 1.016 111 E CA 1.215 57.611 56.400 -0.006 0.000 0.818 111 E CB -1.479 28.217 29.700 -0.006 0.000 0.749 111 E HN 0.154 nan 8.360 nan 0.000 0.453 112 L N 1.104 122.309 121.223 -0.030 0.000 1.971 112 L HA -0.311 4.022 4.340 -0.011 0.000 0.215 112 L C 1.703 178.531 176.870 -0.069 0.000 1.072 112 L CA 2.122 56.933 54.840 -0.048 0.000 0.758 112 L CB -0.503 41.530 42.059 -0.044 0.000 0.889 112 L HN 0.164 nan 8.230 nan 0.000 0.433 113 N N -0.772 117.879 118.700 -0.082 0.000 2.069 113 N HA -0.276 4.458 4.740 -0.011 0.000 0.191 113 N C 1.878 177.224 175.510 -0.274 0.000 1.031 113 N CA 1.653 54.599 53.050 -0.173 0.000 0.852 113 N CB -0.199 38.208 38.487 -0.133 0.000 1.018 113 N HN 0.387 nan 8.380 nan 0.000 0.423 114 K N 1.635 121.969 120.400 -0.109 0.000 2.097 114 K HA -0.166 4.147 4.320 -0.011 0.000 0.205 114 K C 1.983 178.623 176.600 0.067 0.000 1.050 114 K CA 1.074 57.367 56.287 0.011 0.000 0.938 114 K CB 0.044 32.589 32.500 0.074 0.000 0.718 114 K HN -0.102 nan 8.250 nan 0.000 0.442 115 K N 1.231 121.644 120.400 0.021 0.000 2.074 115 K HA -0.129 4.185 4.320 -0.011 0.000 0.209 115 K C 1.913 178.557 176.600 0.073 0.000 1.048 115 K CA 1.406 57.714 56.287 0.036 0.000 0.926 115 K CB -0.250 32.239 32.500 -0.018 0.000 0.713 115 K HN 0.181 nan 8.250 nan 0.000 0.444 116 L N -0.636 120.611 121.223 0.040 0.000 2.046 116 L HA -0.133 4.200 4.340 -0.011 0.000 0.208 116 L C 2.312 179.455 176.870 0.456 0.000 1.077 116 L CA 1.440 56.389 54.840 0.182 0.000 0.747 116 L CB -0.537 41.607 42.059 0.142 0.000 0.896 116 L HN 0.188 nan 8.230 nan 0.000 0.432 117 F N 0.589 120.735 119.950 0.326 0.000 2.095 117 F HA -0.285 4.235 4.527 -0.011 0.000 0.298 117 F C 2.460 178.479 175.800 0.366 0.000 1.104 117 F CA 0.759 59.004 58.000 0.408 0.000 1.232 117 F CB -0.267 38.961 39.000 0.379 0.000 0.987 117 F HN 0.198 nan 8.300 nan 0.000 0.475 118 D N 0.263 120.928 120.400 0.442 0.000 2.117 118 D HA -0.163 4.470 4.640 -0.011 0.000 0.197 118 D C 1.678 178.163 176.300 0.308 0.000 0.987 118 D CA 1.302 55.482 54.000 0.300 0.000 0.829 118 D CB -0.587 40.325 40.800 0.187 0.000 0.961 118 D HN 0.237 nan 8.370 nan 0.000 0.460 119 D N 0.087 120.680 120.400 0.322 0.000 2.097 119 D HA -0.101 4.532 4.640 -0.011 0.000 0.197 119 D C 2.159 178.776 176.300 0.528 0.000 0.984 119 D CA 0.325 54.523 54.000 0.330 0.000 0.826 119 D CB -0.426 40.448 40.800 0.124 0.000 0.973 119 D HN 0.008 nan 8.370 nan 0.000 0.460 120 V N 0.765 121.088 119.914 0.682 0.000 2.407 120 V HA -0.185 3.929 4.120 -0.011 0.000 0.248 120 V C 2.215 178.528 176.094 0.366 0.000 1.055 120 V CA 1.135 63.699 62.300 0.440 0.000 1.049 120 V CB -0.258 31.705 31.823 0.233 0.000 0.662 120 V HN 0.159 nan 8.190 nan 0.000 0.455 121 I N 0.169 121.003 120.570 0.441 0.000 2.394 121 I HA -0.169 3.995 4.170 -0.011 0.000 0.251 121 I C 2.622 178.983 176.117 0.407 0.000 1.136 121 I CA 1.292 62.874 61.300 0.472 0.000 1.425 121 I CB -0.568 37.731 38.000 0.499 0.000 1.079 121 I HN 0.367 nan 8.210 nan 0.000 0.425 122 A N 0.998 124.012 122.820 0.323 0.000 1.902 122 A HA -0.148 4.166 4.320 -0.011 0.000 0.217 122 A C 2.289 180.022 177.584 0.248 0.000 1.181 122 A CA 1.329 53.518 52.037 0.254 0.000 0.623 122 A CB -0.773 18.349 19.000 0.204 0.000 0.818 122 A HN 0.364 nan 8.150 nan 0.000 0.443 123 L N -0.738 120.641 121.223 0.260 0.000 2.046 123 L HA -0.186 4.147 4.340 -0.011 0.000 0.208 123 L C 2.504 179.484 176.870 0.184 0.000 1.077 123 L CA 1.291 56.259 54.840 0.214 0.000 0.747 123 L CB -0.575 41.613 42.059 0.215 0.000 0.896 123 L HN 0.368 nan 8.230 nan 0.000 0.432 124 I N 0.091 120.778 120.570 0.195 0.000 2.163 124 I HA -0.328 3.836 4.170 -0.011 0.000 0.243 124 I C 2.367 178.608 176.117 0.206 0.000 1.085 124 I CA 1.539 62.921 61.300 0.137 0.000 1.347 124 I CB -0.367 37.678 38.000 0.076 0.000 1.044 124 I HN 0.330 nan 8.210 nan 0.000 0.408 125 N N 0.509 119.444 118.700 0.392 0.000 2.104 125 N HA -0.183 4.550 4.740 -0.011 0.000 0.190 125 N C 1.913 177.575 175.510 0.252 0.000 1.024 125 N CA 1.766 55.087 53.050 0.453 0.000 0.853 125 N CB -0.103 38.608 38.487 0.374 0.000 1.008 125 N HN 0.120 nan 8.380 nan 0.000 0.424 126 S N -0.301 115.516 115.700 0.195 0.000 2.392 126 S HA -0.203 4.260 4.470 -0.011 0.000 0.232 126 S C 1.919 176.596 174.600 0.128 0.000 1.041 126 S CA 1.301 59.587 58.200 0.143 0.000 1.026 126 S CB -0.618 62.662 63.200 0.134 0.000 0.845 126 S HN 0.621 nan 8.310 nan 0.000 0.465 127 A N 0.569 123.469 122.820 0.133 0.000 1.873 127 A HA 0.450 4.764 4.320 -0.011 0.000 0.215 127 A C 1.227 178.873 177.584 0.104 0.000 1.186 127 A CA 1.472 53.575 52.037 0.111 0.000 0.616 127 A CB -0.644 18.419 19.000 0.105 0.000 0.823 127 A HN 0.752 nan 8.150 nan 0.000 0.442 128 G N -2.725 106.152 108.800 0.127 0.000 2.327 128 G HA2 0.362 4.315 3.960 -0.011 0.000 0.291 128 G HA3 0.362 4.315 3.960 -0.011 0.000 0.291 128 G C -0.399 174.613 174.900 0.186 0.000 1.290 128 G CA 0.005 45.183 45.100 0.130 0.000 0.857 128 G HN -0.099 nan 8.290 nan 0.000 0.520 129 K N -0.297 120.212 120.400 0.181 0.000 2.379 129 K HA 0.186 4.499 4.320 -0.011 0.000 0.194 129 K C 0.818 177.537 176.600 0.198 0.000 1.031 129 K CA 0.594 57.047 56.287 0.278 0.000 1.037 129 K CB 0.287 32.908 32.500 0.202 0.000 0.824 129 K HN 0.410 nan 8.250 nan 0.000 0.516 130 T N 2.175 116.786 114.554 0.096 0.000 2.728 130 T HA 0.302 4.646 4.350 -0.011 0.000 0.296 130 T C -0.163 174.535 174.700 -0.005 0.000 0.940 130 T CA -0.379 61.756 62.100 0.058 0.000 1.013 130 T CB 1.442 70.345 68.868 0.059 0.000 0.912 130 T HN -0.273 nan 8.240 nan 0.000 0.484 131 V N 3.182 123.075 119.914 -0.035 0.000 2.384 131 V HA 0.648 4.761 4.120 -0.011 0.000 0.287 131 V C 0.803 176.875 176.094 -0.036 0.000 1.020 131 V CA -0.982 61.266 62.300 -0.087 0.000 0.850 131 V CB 1.606 33.351 31.823 -0.131 0.000 0.987 131 V HN 0.974 nan 8.190 nan 0.000 0.436 132 G N 5.511 114.258 108.800 -0.089 0.000 2.320 132 G HA2 0.694 4.648 3.960 -0.011 0.000 0.300 132 G HA3 0.694 4.648 3.960 -0.011 0.000 0.300 132 G C -0.582 174.191 174.900 -0.213 0.000 1.126 132 G CA -0.346 44.707 45.100 -0.078 0.000 0.896 132 G HN 0.899 nan 8.290 nan 0.000 0.436 133 I N 0.339 120.814 120.570 -0.159 0.000 2.934 133 I HA 0.696 4.860 4.170 -0.011 0.000 0.306 133 I C -2.787 173.260 176.117 -0.117 0.000 1.110 133 I CA -3.547 57.611 61.300 -0.238 0.000 1.019 133 I CB 3.115 41.020 38.000 -0.159 0.000 1.227 133 I HN 0.145 nan 8.210 nan 0.000 0.434 134 P HA 0.244 nan 4.420 nan 0.000 0.277 134 P C -0.308 177.022 177.300 0.049 0.000 1.354 134 P CA 0.103 63.227 63.100 0.041 0.000 0.891 134 P CB 0.726 32.525 31.700 0.165 0.000 1.058 135 E N 1.782 122.004 120.200 0.037 0.000 2.347 135 E HA -0.129 4.215 4.350 -0.011 0.000 0.196 135 E C 0.898 177.528 176.600 0.051 0.000 1.008 135 E CA 0.956 57.386 56.400 0.050 0.000 0.852 135 E CB 0.054 29.780 29.700 0.043 0.000 0.783 135 E HN 0.338 nan 8.360 nan 0.000 0.505 136 K N 0.668 121.094 120.400 0.043 0.000 2.426 136 K HA 0.028 4.342 4.320 -0.011 0.000 0.193 136 K C -0.368 176.242 176.600 0.017 0.000 1.028 136 K CA 0.192 56.498 56.287 0.031 0.000 1.047 136 K CB 0.348 32.865 32.500 0.027 0.000 0.821 136 K HN -0.023 nan 8.250 nan 0.000 0.513 137 D N -0.045 120.375 120.400 0.034 0.000 2.345 137 D HA 0.111 4.744 4.640 -0.011 0.000 0.247 137 D C -0.671 175.596 176.300 -0.056 0.000 1.108 137 D CA 0.266 54.255 54.000 -0.018 0.000 0.894 137 D CB 1.376 42.243 40.800 0.111 0.000 1.203 137 D HN -0.203 nan 8.370 nan 0.000 0.430 138 S N 1.592 117.137 115.700 -0.259 0.000 2.776 138 S HA 0.448 4.912 4.470 -0.011 0.000 0.284 138 S C -1.717 172.661 174.600 -0.370 0.000 1.160 138 S CA -0.614 57.483 58.200 -0.171 0.000 1.051 138 S CB -0.094 63.048 63.200 -0.095 0.000 1.037 138 S HN 0.279 nan 8.310 nan 0.000 0.485 139 Y N 2.199 122.540 120.300 0.068 0.000 2.524 139 Y HA 0.657 5.201 4.550 -0.010 0.000 0.344 139 Y C 0.358 176.312 175.900 0.090 0.000 1.012 139 Y CA -0.845 57.293 58.100 0.064 0.000 1.068 139 Y CB 1.621 40.115 38.460 0.057 0.000 1.249 139 Y HN 0.496 nan 8.280 nan 0.000 0.468 140 Q N 0.300 120.249 119.800 0.248 0.000 2.814 140 Q HA 0.853 5.186 4.340 -0.011 0.000 0.283 140 Q C -0.283 175.831 176.000 0.191 0.000 1.071 140 Q CA -0.451 55.462 55.803 0.184 0.000 0.849 140 Q CB 2.191 31.001 28.738 0.119 0.000 1.437 140 Q HN 0.956 nan 8.270 nan 0.000 0.492 141 G N -0.112 108.785 108.800 0.161 0.000 2.462 141 G HA2 -0.169 3.784 3.960 -0.011 0.000 0.685 141 G HA3 -0.169 3.784 3.960 -0.011 0.000 0.685 141 G C -0.157 174.855 174.900 0.187 0.000 1.295 141 G CA -0.140 45.056 45.100 0.159 0.000 0.941 141 G HN 0.529 nan 8.290 nan 0.000 0.554 142 K N -0.822 119.687 120.400 0.182 0.000 2.057 142 K HA 0.020 4.333 4.320 -0.011 0.000 0.207 142 K C 1.595 178.345 176.600 0.249 0.000 1.049 142 K CA 1.214 57.611 56.287 0.185 0.000 0.931 142 K CB -0.155 32.439 32.500 0.157 0.000 0.714 142 K HN 0.446 nan 8.250 nan 0.000 0.440 146 E N 0.242 120.529 120.200 0.145 0.000 2.122 146 E HA 0.130 4.473 4.350 -0.011 0.000 0.190 146 E C 1.661 178.362 176.600 0.169 0.000 0.977 146 E CA 0.708 57.221 56.400 0.190 0.000 0.820 146 E CB 0.003 29.868 29.700 0.275 0.000 0.770 146 E HN 0.616 nan 8.360 nan 0.000 0.462 147 W N 2.350 123.533 121.300 -0.194 0.000 2.378 147 W HA -0.148 4.505 4.660 -0.012 0.000 0.313 147 W C 1.421 177.834 176.519 -0.177 0.000 1.197 147 W CA 1.423 58.457 57.345 -0.519 0.000 1.304 147 W CB -0.299 28.730 29.460 -0.718 0.000 1.148 147 W HN 0.057 nan 8.180 nan 0.000 0.494 148 N N 0.682 119.320 118.700 -0.103 0.000 2.036 148 N HA -0.221 4.513 4.740 -0.011 0.000 0.195 148 N C -1.026 174.379 175.510 -0.174 0.000 1.037 148 N CA 2.309 55.289 53.050 -0.115 0.000 0.855 148 N CB -1.429 37.098 38.487 0.068 0.000 1.033 148 N HN 0.093 nan 8.380 nan 0.000 0.423 149 P HA -0.058 nan 4.420 nan 0.000 0.218 149 P C 1.379 178.578 177.300 -0.168 0.000 1.149 149 P CA 1.019 64.053 63.100 -0.110 0.000 0.817 149 P CB 0.071 31.741 31.700 -0.050 0.000 0.785 150 V N -0.536 119.241 119.914 -0.228 0.000 2.379 150 V HA -0.141 3.972 4.120 -0.011 0.000 0.245 150 V C 2.458 178.343 176.094 -0.348 0.000 1.044 150 V CA 1.445 63.605 62.300 -0.233 0.000 1.036 150 V CB -1.303 30.422 31.823 -0.163 0.000 0.664 150 V HN 0.211 nan 8.190 nan 0.000 0.453 151 W N 1.305 122.064 121.300 -0.901 0.000 2.378 151 W HA -0.183 4.470 4.660 -0.011 0.000 0.313 151 W C 2.288 178.598 176.519 -0.349 0.000 1.197 151 W CA 1.819 58.669 57.345 -0.824 0.000 1.304 151 W CB -0.036 28.693 29.460 -1.219 0.000 1.148 151 W HN 0.321 nan 8.180 nan 0.000 0.494 152 E N 0.603 120.568 120.200 -0.392 0.000 2.070 152 E HA -0.252 4.091 4.350 -0.011 0.000 0.197 152 E C 2.375 178.771 176.600 -0.340 0.000 1.004 152 E CA 1.991 58.177 56.400 -0.358 0.000 0.805 152 E CB -0.606 28.987 29.700 -0.179 0.000 0.744 152 E HN 0.285 nan 8.360 nan 0.000 0.451 153 A N 1.224 123.885 122.820 -0.266 0.000 1.908 153 A HA -0.165 4.148 4.320 -0.011 0.000 0.218 153 A C 2.381 179.800 177.584 -0.276 0.000 1.181 153 A CA 1.870 53.775 52.037 -0.220 0.000 0.627 153 A CB -0.761 18.147 19.000 -0.153 0.000 0.818 153 A HN 0.316 nan 8.150 nan 0.000 0.445 154 A N -0.638 121.986 122.820 -0.326 0.000 1.898 154 A HA 0.022 4.336 4.320 -0.011 0.000 0.216 154 A C 2.218 179.452 177.584 -0.585 0.000 1.181 154 A CA 1.688 53.509 52.037 -0.360 0.000 0.620 154 A CB -0.949 17.958 19.000 -0.155 0.000 0.819 154 A HN 0.398 nan 8.150 nan 0.000 0.442 155 V N 0.302 119.811 119.914 -0.675 0.000 2.332 155 V HA -0.323 3.790 4.120 -0.011 0.000 0.248 155 V C 2.482 178.339 176.094 -0.394 0.000 1.055 155 V CA 2.514 64.485 62.300 -0.548 0.000 1.038 155 V CB -0.701 30.770 31.823 -0.587 0.000 0.651 155 V HN 0.575 nan 8.190 nan 0.000 0.450 156 K N -0.249 119.951 120.400 -0.333 0.000 2.025 156 K HA -0.196 4.118 4.320 -0.011 0.000 0.207 156 K C 2.250 178.704 176.600 -0.243 0.000 1.049 156 K CA 1.569 57.715 56.287 -0.236 0.000 0.933 156 K CB -0.191 32.197 32.500 -0.186 0.000 0.714 156 K HN 0.359 nan 8.250 nan 0.000 0.438 157 E N 1.326 121.361 120.200 -0.274 0.000 2.072 157 E HA -0.119 4.225 4.350 -0.011 0.000 0.191 157 E C 1.394 177.811 176.600 -0.305 0.000 0.985 157 E CA 1.357 57.612 56.400 -0.242 0.000 0.801 157 E CB 0.005 29.581 29.700 -0.208 0.000 0.750 157 E HN 0.165 nan 8.360 nan 0.000 0.452 158 N N 0.733 119.126 118.700 -0.511 0.000 2.412 158 N HA -0.024 4.709 4.740 -0.011 0.000 0.184 158 N C -0.539 174.649 175.510 -0.537 0.000 1.101 158 N CA 0.668 53.319 53.050 -0.665 0.000 0.881 158 N CB 0.264 37.968 38.487 -1.305 0.000 0.969 158 N HN 0.222 nan 8.380 nan 0.000 0.459 159 E N -0.248 119.714 120.200 -0.397 0.000 2.320 159 E HA -0.201 4.142 4.350 -0.011 0.000 0.234 159 E C -0.937 175.618 176.600 -0.075 0.000 1.183 159 E CA 0.188 56.472 56.400 -0.194 0.000 0.713 159 E CB -2.053 27.578 29.700 -0.115 0.000 1.226 159 E HN 0.374 nan 8.360 nan 0.000 0.382 160 F N 1.042 120.934 119.950 -0.097 0.000 2.538 160 F HA 0.012 4.532 4.527 -0.011 0.000 0.371 160 F C 1.645 177.425 175.800 -0.033 0.000 1.087 160 F CA -0.318 57.648 58.000 -0.057 0.000 1.250 160 F CB 0.440 39.381 39.000 -0.098 0.000 1.110 160 F HN 0.096 nan 8.300 nan 0.000 0.570 161 N N 4.043 122.875 118.700 0.221 0.000 2.521 161 N HA 0.188 4.921 4.740 -0.011 0.000 0.236 161 N C -1.333 174.248 175.510 0.119 0.000 1.067 161 N CA -0.337 52.789 53.050 0.125 0.000 0.939 161 N CB 0.652 39.195 38.487 0.092 0.000 1.201 161 N HN 0.267 nan 8.380 nan 0.000 0.511 162 V N 6.087 126.076 119.914 0.125 0.000 2.406 162 V HA 0.349 4.463 4.120 -0.011 0.000 0.272 162 V C 0.626 176.777 176.094 0.094 0.000 1.043 162 V CA -0.565 61.821 62.300 0.142 0.000 0.915 162 V CB 0.618 32.580 31.823 0.230 0.000 0.988 162 V HN 0.504 nan 8.190 nan 0.000 0.466 163 I N 0.508 121.120 120.570 0.069 0.000 2.892 163 I HA 0.726 4.889 4.170 -0.011 0.000 0.306 163 I C -0.573 175.561 176.117 0.027 0.000 1.078 163 I CA -0.951 60.375 61.300 0.044 0.000 1.032 163 I CB 2.167 40.192 38.000 0.040 0.000 1.229 163 I HN 0.399 nan 8.210 nan 0.000 0.435 164 D N 3.003 123.409 120.400 0.011 0.000 2.345 164 D HA 0.325 4.958 4.640 -0.011 0.000 0.247 164 D C 0.508 176.793 176.300 -0.025 0.000 1.108 164 D CA -0.192 53.803 54.000 -0.009 0.000 0.894 164 D CB 1.091 41.880 40.800 -0.018 0.000 1.203 164 D HN 0.641 nan 8.370 nan 0.000 0.430 165 I N -0.357 120.188 120.570 -0.041 0.000 4.147 165 I HA 0.176 4.339 4.170 -0.011 0.000 0.329 165 I C 1.079 177.072 176.117 -0.208 0.000 1.424 165 I CA -0.485 60.764 61.300 -0.086 0.000 1.127 165 I CB 0.407 38.450 38.000 0.072 0.000 1.128 165 I HN 0.055 nan 8.210 nan 0.000 0.417 166 S N 1.897 117.522 115.700 -0.125 0.000 2.374 166 S HA -0.188 4.275 4.470 -0.011 0.000 0.227 166 S C 1.834 176.299 174.600 -0.226 0.000 1.037 166 S CA 2.035 60.166 58.200 -0.114 0.000 1.024 166 S CB -0.370 62.813 63.200 -0.027 0.000 0.861 166 S HN 0.571 nan 8.310 nan 0.000 0.456 167 L N 2.144 123.220 121.223 -0.243 0.000 2.027 167 L HA 0.069 4.403 4.340 -0.011 0.000 0.206 167 L C 2.331 178.926 176.870 -0.459 0.000 1.074 167 L CA 2.081 56.764 54.840 -0.261 0.000 0.745 167 L CB -1.494 40.441 42.059 -0.205 0.000 0.898 167 L HN 0.288 nan 8.230 nan 0.000 0.433 168 G N -0.063 108.278 108.800 -0.765 0.000 2.529 168 G HA2 -0.299 3.655 3.960 -0.011 0.000 0.219 168 G HA3 -0.299 3.655 3.960 -0.011 0.000 0.219 168 G C 1.603 175.778 174.900 -1.209 0.000 1.177 168 G CA 1.401 45.578 45.100 -1.538 0.000 0.773 168 G HN 0.457 nan 8.290 nan 0.000 0.573 169 L N 0.518 121.149 121.223 -0.987 0.000 2.012 169 L HA -0.116 4.218 4.340 -0.011 0.000 0.210 169 L C 3.105 179.032 176.870 -1.571 0.000 1.073 169 L CA 1.380 55.551 54.840 -1.114 0.000 0.748 169 L CB -0.673 40.819 42.059 -0.945 0.000 0.891 169 L HN 0.381 nan 8.230 nan 0.000 0.431 170 S N 0.032 115.194 115.700 -0.897 0.000 2.374 170 S HA -0.253 4.211 4.470 -0.011 0.000 0.227 170 S C 2.023 176.345 174.600 -0.463 0.000 1.037 170 S CA 1.736 59.615 58.200 -0.534 0.000 1.024 170 S CB -0.068 63.047 63.200 -0.142 0.000 0.861 170 S HN 0.359 nan 8.310 nan 0.000 0.456 171 K N 0.003 120.164 120.400 -0.399 0.000 2.103 171 K HA 0.042 4.356 4.320 -0.011 0.000 0.204 171 K C 2.086 178.568 176.600 -0.198 0.000 1.052 171 K CA 1.187 57.352 56.287 -0.204 0.000 0.945 171 K CB -0.301 32.114 32.500 -0.142 0.000 0.722 171 K HN 0.232 nan 8.250 nan 0.000 0.443 172 V N 0.891 120.609 119.914 -0.328 0.000 2.295 172 V HA -0.216 3.897 4.120 -0.011 0.000 0.246 172 V C 1.757 177.749 176.094 -0.171 0.000 1.049 172 V CA 1.962 64.157 62.300 -0.175 0.000 1.024 172 V CB -0.447 31.307 31.823 -0.115 0.000 0.648 172 V HN 0.587 nan 8.190 nan 0.000 0.447 173 W N 0.123 121.192 121.300 -0.385 0.000 3.316 173 W HA 0.314 4.967 4.660 -0.011 0.000 0.327 173 W C 1.578 177.975 176.519 -0.203 0.000 1.232 173 W CA -0.321 56.718 57.345 -0.509 0.000 1.805 173 W CB -0.928 27.782 29.460 -1.249 0.000 1.090 173 W HN 0.326 nan 8.180 nan 0.000 0.654 174 E N 1.365 121.619 120.200 0.090 0.000 2.038 174 E HA -0.166 4.177 4.350 -0.011 0.000 0.195 174 E C 0.131 176.763 176.600 0.053 0.000 1.000 174 E CA 1.477 57.928 56.400 0.084 0.000 0.803 174 E CB -0.092 29.644 29.700 0.059 0.000 0.750 174 E HN 0.049 nan 8.360 nan 0.000 0.448 175 V N 3.110 123.072 119.914 0.080 0.000 2.508 175 V HA 0.032 4.145 4.120 -0.011 0.000 0.281 175 V C 0.155 176.317 176.094 0.114 0.000 1.041 175 V CA 0.063 62.406 62.300 0.072 0.000 1.016 175 V CB 1.189 33.063 31.823 0.085 0.000 0.984 175 V HN 0.135 nan 8.190 nan 0.000 0.478 176 K N 4.150 124.593 120.400 0.071 0.000 2.258 176 K HA 0.257 4.570 4.320 -0.011 0.000 0.284 176 K C -0.059 176.581 176.600 0.067 0.000 1.051 176 K CA -0.436 55.902 56.287 0.085 0.000 0.923 176 K CB 1.207 33.720 32.500 0.021 0.000 1.046 176 K HN 0.920 nan 8.250 nan 0.000 0.474 177 D N 0.241 120.696 120.400 0.091 0.000 2.414 177 D HA -0.041 4.592 4.640 -0.011 0.000 0.251 177 D C 1.325 177.612 176.300 -0.021 0.000 1.252 177 D CA -0.495 53.536 54.000 0.052 0.000 0.999 177 D CB 0.386 41.236 40.800 0.083 0.000 1.093 177 D HN 0.160 nan 8.370 nan 0.000 0.515 178 V N -1.534 118.361 119.914 -0.033 0.000 2.407 178 V HA -0.227 3.887 4.120 -0.011 0.000 0.248 178 V C 1.598 177.589 176.094 -0.172 0.000 1.055 178 V CA 1.681 63.934 62.300 -0.078 0.000 1.049 178 V CB -0.963 30.829 31.823 -0.052 0.000 0.662 178 V HN 0.450 nan 8.190 nan 0.000 0.455 179 N N 0.836 119.418 118.700 -0.197 0.000 2.142 179 N HA -0.125 4.608 4.740 -0.011 0.000 0.186 179 N C 1.904 177.060 175.510 -0.589 0.000 1.023 179 N CA 1.922 54.706 53.050 -0.444 0.000 0.852 179 N CB -0.364 37.908 38.487 -0.358 0.000 0.998 179 N HN 0.688 nan 8.380 nan 0.000 0.424 180 E N 1.037 121.066 120.200 -0.285 0.000 2.085 180 E HA -0.178 4.165 4.350 -0.011 0.000 0.194 180 E C 1.921 178.296 176.600 -0.375 0.000 0.994 180 E CA 0.881 57.040 56.400 -0.402 0.000 0.801 180 E CB -0.097 29.483 29.700 -0.201 0.000 0.743 180 E HN 0.465 nan 8.360 nan 0.000 0.453 181 Q N 0.170 119.832 119.800 -0.229 0.000 2.084 181 Q HA -0.167 4.166 4.340 -0.011 0.000 0.202 181 Q C 2.247 178.139 176.000 -0.181 0.000 0.978 181 Q CA 1.342 57.051 55.803 -0.157 0.000 0.844 181 Q CB -0.179 28.498 28.738 -0.101 0.000 0.898 181 Q HN 0.242 nan 8.270 nan 0.000 0.426 182 A N 0.467 123.108 122.820 -0.299 0.000 1.902 182 A HA -0.156 4.157 4.320 -0.011 0.000 0.217 182 A C 1.820 179.254 177.584 -0.250 0.000 1.181 182 A CA 1.130 52.979 52.037 -0.314 0.000 0.623 182 A CB -0.878 17.852 19.000 -0.450 0.000 0.818 182 A HN 0.350 nan 8.150 nan 0.000 0.443 183 F N 0.013 119.879 119.950 -0.141 0.000 2.134 183 F HA -0.155 4.365 4.527 -0.011 0.000 0.299 183 F C 2.136 177.963 175.800 0.046 0.000 1.097 183 F CA 0.976 58.960 58.000 -0.026 0.000 1.264 183 F CB -0.425 38.478 39.000 -0.162 0.000 1.001 183 F HN 0.105 nan 8.300 nan 0.000 0.479 184 L N -0.007 121.282 121.223 0.110 0.000 2.079 184 L HA -0.249 4.085 4.340 -0.011 0.000 0.210 184 L C 2.728 179.661 176.870 0.106 0.000 1.081 184 L CA 1.611 56.534 54.840 0.138 0.000 0.752 184 L CB -0.882 41.223 42.059 0.076 0.000 0.896 184 L HN 0.247 nan 8.230 nan 0.000 0.433 185 S N -0.793 114.933 115.700 0.043 0.000 2.368 185 S HA -0.136 4.328 4.470 -0.011 0.000 0.224 185 S C 1.935 176.554 174.600 0.033 0.000 1.029 185 S CA 1.184 59.402 58.200 0.030 0.000 0.988 185 S CB -0.791 62.402 63.200 -0.012 0.000 0.838 185 S HN 0.159 nan 8.310 nan 0.000 0.462 186 V N 1.834 121.764 119.914 0.027 0.000 2.261 186 V HA -0.159 3.955 4.120 -0.011 0.000 0.246 186 V C 3.019 179.133 176.094 0.034 0.000 1.047 186 V CA 2.047 64.323 62.300 -0.040 0.000 1.015 186 V CB -1.410 30.306 31.823 -0.178 0.000 0.642 186 V HN 0.676 nan 8.190 nan 0.000 0.446 187 S N -0.118 115.682 115.700 0.166 0.000 2.368 187 S HA -0.261 4.202 4.470 -0.011 0.000 0.226 187 S C 2.221 176.900 174.600 0.131 0.000 1.044 187 S CA 2.395 60.713 58.200 0.196 0.000 1.062 187 S CB -0.397 62.953 63.200 0.249 0.000 0.931 187 S HN 0.638 nan 8.310 nan 0.000 0.440 188 S N 0.807 116.584 115.700 0.128 0.000 2.382 188 S HA -0.055 4.408 4.470 -0.011 0.000 0.228 188 S C 1.843 176.514 174.600 0.119 0.000 1.027 188 S CA 1.480 59.758 58.200 0.129 0.000 0.991 188 S CB -0.372 62.905 63.200 0.129 0.000 0.823 188 S HN 0.514 nan 8.310 nan 0.000 0.469 189 K N 1.776 122.225 120.400 0.081 0.000 2.097 189 K HA 0.008 4.322 4.320 -0.011 0.000 0.205 189 K C 1.998 178.644 176.600 0.078 0.000 1.050 189 K CA 1.406 57.730 56.287 0.062 0.000 0.938 189 K CB -1.062 31.438 32.500 -0.000 0.000 0.718 189 K HN 0.273 nan 8.250 nan 0.000 0.442 190 G N -0.260 108.590 108.800 0.084 0.000 2.459 190 G HA2 -0.270 3.683 3.960 -0.011 0.000 0.217 190 G HA3 -0.270 3.683 3.960 -0.011 0.000 0.217 190 G C 1.608 176.659 174.900 0.252 0.000 1.183 190 G CA 1.224 46.418 45.100 0.157 0.000 0.776 190 G HN 0.377 nan 8.290 nan 0.000 0.552 191 S N 0.937 116.739 115.700 0.170 0.000 2.372 191 S HA -0.166 4.297 4.470 -0.011 0.000 0.227 191 S C 2.038 176.769 174.600 0.219 0.000 1.044 191 S CA 1.618 59.937 58.200 0.197 0.000 1.050 191 S CB -0.386 62.912 63.200 0.164 0.000 0.901 191 S HN 0.393 nan 8.310 nan 0.000 0.447 192 D N 1.044 121.560 120.400 0.192 0.000 2.104 192 D HA -0.075 4.559 4.640 -0.011 0.000 0.194 192 D C 2.054 178.456 176.300 0.170 0.000 0.994 192 D CA 0.962 55.083 54.000 0.202 0.000 0.830 192 D CB -0.173 40.761 40.800 0.223 0.000 0.959 192 D HN 0.269 nan 8.370 nan 0.000 0.452 193 K N -0.044 120.447 120.400 0.153 0.000 2.057 193 K HA -0.067 4.247 4.320 -0.011 0.000 0.207 193 K C 1.178 177.819 176.600 0.068 0.000 1.049 193 K CA 0.334 56.663 56.287 0.070 0.000 0.931 193 K CB -0.522 31.946 32.500 -0.054 0.000 0.714 193 K HN 0.170 nan 8.250 nan 0.000 0.440 197 L N 1.651 122.889 121.223 0.025 0.000 2.017 197 L HA 0.137 4.470 4.340 -0.011 0.000 0.208 197 L C 2.211 179.058 176.870 -0.039 0.000 1.073 197 L CA 1.851 56.683 54.840 -0.012 0.000 0.745 197 L CB -0.802 41.227 42.059 -0.051 0.000 0.894 197 L HN 0.421 nan 8.230 nan 0.000 0.432 198 L N -1.291 119.924 121.223 -0.013 0.000 1.990 198 L HA -0.293 4.041 4.340 -0.011 0.000 0.213 198 L C 2.709 179.482 176.870 -0.161 0.000 1.072 198 L CA 1.988 56.801 54.840 -0.046 0.000 0.755 198 L CB -0.522 41.550 42.059 0.020 0.000 0.889 198 L HN 0.513 nan 8.230 nan 0.000 0.432 199 S N -0.159 115.411 115.700 -0.216 0.000 2.370 199 S HA -0.224 4.240 4.470 -0.011 0.000 0.226 199 S C 1.771 176.180 174.600 -0.317 0.000 1.033 199 S CA 1.888 59.827 58.200 -0.434 0.000 1.011 199 S CB -0.373 62.709 63.200 -0.196 0.000 0.852 199 S HN 0.561 nan 8.310 nan 0.000 0.457 200 N N 1.320 119.931 118.700 -0.149 0.000 2.084 200 N HA 0.009 4.742 4.740 -0.011 0.000 0.190 200 N C 0.928 176.350 175.510 -0.148 0.000 1.030 200 N CA 0.810 53.790 53.050 -0.117 0.000 0.849 200 N CB -0.531 37.931 38.487 -0.042 0.000 1.012 200 N HN 0.506 nan 8.380 nan 0.000 0.423 204 R N 1.669 122.077 120.500 -0.154 0.000 2.091 204 R HA -0.125 4.208 4.340 -0.011 0.000 0.238 204 R C 2.107 178.331 176.300 -0.125 0.000 1.136 204 R CA 2.231 58.270 56.100 -0.103 0.000 0.959 204 R CB -0.266 29.980 30.300 -0.089 0.000 0.856 204 R HN 0.543 nan 8.270 nan 0.000 0.437 205 A N 0.356 123.084 122.820 -0.154 0.000 1.898 205 A HA -0.076 4.237 4.320 -0.011 0.000 0.216 205 A C 2.279 179.736 177.584 -0.211 0.000 1.181 205 A CA 1.558 53.502 52.037 -0.154 0.000 0.620 205 A CB -0.438 18.480 19.000 -0.138 0.000 0.819 205 A HN 0.238 nan 8.150 nan 0.000 0.442 206 V N 0.466 120.192 119.914 -0.313 0.000 2.307 206 V HA -0.215 3.899 4.120 -0.011 0.000 0.245 206 V C 2.412 178.175 176.094 -0.551 0.000 1.045 206 V CA 2.261 64.256 62.300 -0.509 0.000 1.024 206 V CB -0.778 30.572 31.823 -0.790 0.000 0.651 206 V HN 0.608 nan 8.190 nan 0.000 0.449 207 D N 0.406 120.551 120.400 -0.425 0.000 2.123 207 D HA -0.189 4.444 4.640 -0.011 0.000 0.196 207 D C 2.010 178.266 176.300 -0.075 0.000 0.992 207 D CA 1.404 55.342 54.000 -0.103 0.000 0.833 207 D CB -0.059 40.826 40.800 0.142 0.000 0.954 207 D HN 0.564 nan 8.370 nan 0.000 0.455 208 E N -0.057 120.085 120.200 -0.097 0.000 2.465 208 E HA 0.036 4.380 4.350 -0.011 0.000 0.191 208 E C -0.348 176.204 176.600 -0.080 0.000 1.053 208 E CA -0.035 56.325 56.400 -0.067 0.000 0.869 208 E CB 0.171 29.837 29.700 -0.057 0.000 0.977 208 E HN 0.351 nan 8.360 nan 0.000 0.483 209 E N 0.822 120.951 120.200 -0.119 0.000 2.297 209 E HA -0.220 4.123 4.350 -0.011 0.000 0.228 209 E C -0.573 175.975 176.600 -0.085 0.000 1.213 209 E CA 0.057 56.391 56.400 -0.110 0.000 0.712 209 E CB -1.472 28.182 29.700 -0.078 0.000 1.202 209 E HN 0.357 nan 8.360 nan 0.000 0.376 210 L N 0.736 121.902 121.223 -0.094 0.000 2.380 210 L HA 0.155 4.489 4.340 -0.011 0.000 0.273 210 L C 0.992 177.824 176.870 -0.064 0.000 1.138 210 L CA 0.035 54.832 54.840 -0.072 0.000 0.832 210 L CB 0.541 42.555 42.059 -0.076 0.000 1.124 210 L HN 0.097 nan 8.230 nan 0.000 0.454 211 K N 5.047 125.419 120.400 -0.047 0.000 2.315 211 K HA 0.447 4.760 4.320 -0.011 0.000 0.291 211 K C -1.009 175.568 176.600 -0.038 0.000 1.074 211 K CA -0.086 56.179 56.287 -0.038 0.000 0.936 211 K CB 0.379 32.862 32.500 -0.028 0.000 1.049 211 K HN 0.549 nan 8.250 nan 0.000 0.471 212 I N 3.151 123.699 120.570 -0.038 0.000 2.743 212 I HA 0.147 4.311 4.170 -0.011 0.000 0.292 212 I C -0.571 175.528 176.117 -0.030 0.000 1.343 212 I CA -0.353 60.924 61.300 -0.038 0.000 1.038 212 I CB 2.233 40.203 38.000 -0.049 0.000 1.311 212 I HN 0.771 nan 8.210 nan 0.000 0.426 213 T N 1.587 116.126 114.554 -0.026 0.000 2.874 213 T HA 0.357 4.701 4.350 -0.011 0.000 0.281 213 T C 0.809 175.497 174.700 -0.021 0.000 0.994 213 T CA -0.195 61.893 62.100 -0.020 0.000 1.015 213 T CB 1.064 69.919 68.868 -0.021 0.000 1.028 213 T HN 0.720 nan 8.240 nan 0.000 0.523 214 N N 0.749 119.441 118.700 -0.012 0.000 2.104 214 N HA -0.094 4.640 4.740 -0.011 0.000 0.190 214 N C 2.190 177.689 175.510 -0.018 0.000 1.024 214 N CA 1.317 54.364 53.050 -0.006 0.000 0.853 214 N CB -0.371 38.119 38.487 0.005 0.000 1.008 214 N HN 0.777 nan 8.380 nan 0.000 0.424 215 A N 1.066 123.872 122.820 -0.024 0.000 1.930 215 A HA -0.074 4.239 4.320 -0.011 0.000 0.217 215 A C 1.991 179.550 177.584 -0.042 0.000 1.175 215 A CA 1.124 53.141 52.037 -0.034 0.000 0.627 215 A CB -0.092 18.889 19.000 -0.032 0.000 0.815 215 A HN 0.004 nan 8.150 nan 0.000 0.443 216 K N -0.494 119.884 120.400 -0.037 0.000 2.057 216 K HA -0.071 4.243 4.320 -0.011 0.000 0.207 216 K C 1.856 178.428 176.600 -0.046 0.000 1.049 216 K CA 1.130 57.393 56.287 -0.040 0.000 0.931 216 K CB -0.854 31.624 32.500 -0.035 0.000 0.714 216 K HN 0.447 nan 8.250 nan 0.000 0.440 217 L N 1.343 122.539 121.223 -0.045 0.000 2.027 217 L HA -0.148 4.185 4.340 -0.011 0.000 0.206 217 L C 2.234 179.072 176.870 -0.053 0.000 1.074 217 L CA 2.183 56.993 54.840 -0.050 0.000 0.745 217 L CB -0.940 41.090 42.059 -0.049 0.000 0.898 217 L HN 0.267 nan 8.230 nan 0.000 0.433 218 S N -1.748 113.919 115.700 -0.055 0.000 2.402 218 S HA -0.160 4.304 4.470 -0.011 0.000 0.229 218 S C 1.714 176.239 174.600 -0.124 0.000 1.021 218 S CA 1.055 59.205 58.200 -0.083 0.000 0.974 218 S CB -0.699 62.455 63.200 -0.077 0.000 0.800 218 S HN 0.490 nan 8.310 nan 0.000 0.484 219 D N 1.759 122.099 120.400 -0.099 0.000 2.144 219 D HA -0.032 4.601 4.640 -0.011 0.000 0.199 219 D C 1.856 178.115 176.300 -0.069 0.000 0.984 219 D CA 1.085 55.025 54.000 -0.100 0.000 0.834 219 D CB -0.307 40.451 40.800 -0.070 0.000 0.955 219 D HN 0.564 nan 8.370 nan 0.000 0.465 220 K N 0.312 120.681 120.400 -0.053 0.000 2.032 220 K HA -0.135 4.179 4.320 -0.011 0.000 0.209 220 K C 1.903 178.498 176.600 -0.008 0.000 1.048 220 K CA 0.893 57.158 56.287 -0.036 0.000 0.927 220 K CB 0.052 32.523 32.500 -0.049 0.000 0.712 220 K HN -0.026 nan 8.250 nan 0.000 0.441 221 I N 1.598 122.169 120.570 0.001 0.000 2.179 221 I HA -0.222 3.941 4.170 -0.011 0.000 0.242 221 I C 2.367 178.617 176.117 0.222 0.000 1.088 221 I CA 1.467 62.835 61.300 0.114 0.000 1.357 221 I CB -1.332 36.728 38.000 0.099 0.000 1.051 221 I HN 0.375 nan 8.210 nan 0.000 0.409 222 E N 1.005 121.168 120.200 -0.061 0.000 2.097 222 E HA -0.254 4.090 4.350 -0.011 0.000 0.196 222 E C 1.962 178.709 176.600 0.245 0.000 1.000 222 E CA 1.418 57.683 56.400 -0.224 0.000 0.804 222 E CB -0.033 29.385 29.700 -0.470 0.000 0.740 222 E HN 0.408 nan 8.360 nan 0.000 0.454 223 N N -0.067 118.713 118.700 0.134 0.000 2.457 223 N HA -0.086 4.648 4.740 -0.011 0.000 0.180 223 N C 1.379 177.004 175.510 0.192 0.000 1.050 223 N CA 0.364 53.503 53.050 0.148 0.000 0.906 223 N CB 0.142 38.663 38.487 0.056 0.000 0.968 223 N HN 0.047 nan 8.380 nan 0.000 0.445 224 K N 1.485 122.025 120.400 0.233 0.000 2.280 224 K HA -0.000 4.313 4.320 -0.011 0.000 0.202 224 K C 1.778 178.625 176.600 0.411 0.000 1.047 224 K CA 0.104 56.486 56.287 0.159 0.000 0.942 224 K CB -0.326 32.091 32.500 -0.138 0.000 0.739 224 K HN 0.305 nan 8.250 nan 0.000 0.457 225 I N 1.069 121.981 120.570 0.569 0.000 2.530 225 I HA -0.273 3.891 4.170 -0.011 0.000 0.257 225 I C 1.242 177.513 176.117 0.257 0.000 1.179 225 I CA 1.329 62.878 61.300 0.416 0.000 1.440 225 I CB 0.087 38.108 38.000 0.035 0.000 1.087 225 I HN 0.122 nan 8.210 nan 0.000 0.440 226 D N 0.192 120.719 120.400 0.210 0.000 2.348 226 D HA -0.076 4.558 4.640 -0.011 0.000 0.211 226 D C 0.341 176.703 176.300 0.103 0.000 0.998 226 D CA 0.342 54.422 54.000 0.134 0.000 0.873 226 D CB 0.048 40.911 40.800 0.105 0.000 0.925 226 D HN 0.268 nan 8.370 nan 0.000 0.524 227 D N 1.047 121.526 120.400 0.132 0.000 2.374 227 D HA 0.002 4.636 4.640 -0.011 0.000 0.240 227 D C 1.421 177.764 176.300 0.071 0.000 1.229 227 D CA -0.239 53.818 54.000 0.095 0.000 0.895 227 D CB 1.432 42.288 40.800 0.094 0.000 1.046 227 D HN -0.203 nan 8.370 nan 0.000 0.498 228 V N 5.123 125.015 119.914 -0.036 0.000 2.407 228 V HA -0.205 3.909 4.120 -0.011 0.000 0.248 228 V C 2.461 178.449 176.094 -0.176 0.000 1.055 228 V CA 1.184 63.354 62.300 -0.217 0.000 1.049 228 V CB -0.326 31.345 31.823 -0.254 0.000 0.662 228 V HN 0.519 nan 8.190 nan 0.000 0.455 229 K N -0.350 120.016 120.400 -0.057 0.000 2.063 229 K HA -0.209 4.104 4.320 -0.011 0.000 0.208 229 K C 2.079 178.689 176.600 0.017 0.000 1.048 229 K CA 1.885 58.158 56.287 -0.023 0.000 0.928 229 K CB -0.736 31.771 32.500 0.012 0.000 0.713 229 K HN 0.540 nan 8.250 nan 0.000 0.442 230 F N 1.870 121.765 119.950 -0.090 0.000 2.102 230 F HA -0.180 4.341 4.527 -0.010 0.000 0.298 230 F C 2.101 177.843 175.800 -0.097 0.000 1.105 230 F CA 1.049 58.993 58.000 -0.093 0.000 1.239 230 F CB -0.097 38.852 39.000 -0.085 0.000 0.991 230 F HN -0.110 nan 8.300 nan 0.000 0.474 231 L N 0.288 121.444 121.223 -0.113 0.000 2.012 231 L HA -0.285 4.048 4.340 -0.011 0.000 0.210 231 L C 2.421 179.194 176.870 -0.162 0.000 1.073 231 L CA 1.786 56.531 54.840 -0.158 0.000 0.748 231 L CB -0.839 41.126 42.059 -0.158 0.000 0.891 231 L HN 0.137 nan 8.230 nan 0.000 0.431 232 K N -0.269 120.026 120.400 -0.176 0.000 2.063 232 K HA -0.216 4.097 4.320 -0.011 0.000 0.208 232 K C 2.146 178.669 176.600 -0.129 0.000 1.048 232 K CA 1.370 57.599 56.287 -0.097 0.000 0.928 232 K CB -0.141 32.308 32.500 -0.085 0.000 0.713 232 K HN 0.404 nan 8.250 nan 0.000 0.442 233 Q N 0.455 120.143 119.800 -0.187 0.000 2.170 233 Q HA -0.119 4.215 4.340 -0.011 0.000 0.203 233 Q C 2.084 177.905 176.000 -0.298 0.000 0.976 233 Q CA 0.996 56.672 55.803 -0.212 0.000 0.858 233 Q CB -0.032 28.585 28.738 -0.202 0.000 0.907 233 Q HN 0.313 nan 8.270 nan 0.000 0.433 234 L N -0.035 120.935 121.223 -0.422 0.000 2.291 234 L HA -0.118 4.216 4.340 -0.011 0.000 0.214 234 L C 2.312 178.961 176.870 -0.368 0.000 1.120 234 L CA 0.408 54.998 54.840 -0.417 0.000 0.799 234 L CB -0.056 41.727 42.059 -0.459 0.000 0.925 234 L HN 0.111 nan 8.230 nan 0.000 0.446 235 S N 0.171 115.671 115.700 -0.333 0.000 2.365 235 S HA -0.146 4.317 4.470 -0.011 0.000 0.225 235 S C -0.509 173.808 174.600 -0.470 0.000 1.039 235 S CA 1.720 59.615 58.200 -0.507 0.000 1.033 235 S CB -1.081 62.036 63.200 -0.138 0.000 0.887 235 S HN 0.296 nan 8.310 nan 0.000 0.447 236 P HA -0.119 nan 4.420 nan 0.000 0.215 236 P C 0.894 178.066 177.300 -0.214 0.000 1.163 236 P CA 1.255 64.240 63.100 -0.191 0.000 0.894 236 P CB -0.165 31.458 31.700 -0.129 0.000 0.791 237 D N -1.347 118.923 120.400 -0.216 0.000 2.178 237 D HA -0.095 4.538 4.640 -0.011 0.000 0.201 237 D C 1.862 178.019 176.300 -0.237 0.000 0.980 237 D CA 0.979 54.868 54.000 -0.184 0.000 0.842 237 D CB -0.336 40.378 40.800 -0.144 0.000 0.948 237 D HN 0.068 nan 8.370 nan 0.000 0.472 238 L N 1.066 122.053 121.223 -0.394 0.000 2.068 238 L HA -0.103 4.230 4.340 -0.011 0.000 0.204 238 L C 2.662 179.262 176.870 -0.450 0.000 1.076 238 L CA 1.164 55.706 54.840 -0.497 0.000 0.753 238 L CB -1.089 40.495 42.059 -0.792 0.000 0.910 238 L HN 0.009 nan 8.230 nan 0.000 0.439 239 S N -0.477 114.913 115.700 -0.517 0.000 2.382 239 S HA -0.177 4.287 4.470 -0.011 0.000 0.228 239 S C 2.132 176.676 174.600 -0.094 0.000 1.027 239 S CA 0.872 58.963 58.200 -0.182 0.000 0.991 239 S CB -0.812 62.339 63.200 -0.082 0.000 0.823 239 S HN 0.307 nan 8.310 nan 0.000 0.469 240 A N 1.431 124.177 122.820 -0.124 0.000 2.076 240 A HA 0.158 4.471 4.320 -0.011 0.000 0.220 240 A C 2.119 179.663 177.584 -0.068 0.000 1.160 240 A CA 1.294 53.284 52.037 -0.078 0.000 0.653 240 A CB -0.650 18.301 19.000 -0.081 0.000 0.801 240 A HN 0.595 nan 8.150 nan 0.000 0.455 241 L N -1.153 120.016 121.223 -0.089 0.000 2.616 241 L HA 0.111 4.444 4.340 -0.011 0.000 0.229 241 L C 0.306 177.129 176.870 -0.078 0.000 1.110 241 L CA -0.638 54.154 54.840 -0.079 0.000 0.884 241 L CB 0.029 42.039 42.059 -0.083 0.000 1.115 241 L HN 0.222 nan 8.230 nan 0.000 0.481 242 C N 2.211 121.486 119.300 -0.040 0.000 2.653 242 C HA 0.203 4.656 4.460 -0.011 0.000 0.421 242 C C -1.472 173.509 174.990 -0.014 0.000 1.334 242 C CA -1.082 57.949 59.018 0.022 0.000 1.885 242 C CB -0.042 27.803 27.740 0.176 0.000 2.645 242 C HN 0.148 nan 8.230 nan 0.000 0.601 243 P HA 0.230 nan 4.420 nan 0.000 0.274 243 P C -2.645 174.715 177.300 0.100 0.000 1.231 243 P CA -1.244 61.808 63.100 -0.079 0.000 0.790 243 P CB -0.326 31.209 31.700 -0.275 0.000 0.951 244 P HA -0.068 nan 4.420 nan 0.000 0.264 244 P C 0.375 177.728 177.300 0.089 0.000 1.179 244 P CA 0.813 63.954 63.100 0.069 0.000 0.763 244 P CB -0.120 31.600 31.700 0.033 0.000 0.806 245 N N -0.546 118.164 118.700 0.015 0.000 2.936 245 N HA -0.228 4.506 4.740 -0.011 0.000 0.236 245 N C -0.791 174.557 175.510 -0.271 0.000 0.930 245 N CA 1.251 54.225 53.050 -0.126 0.000 0.966 245 N CB -1.753 36.609 38.487 -0.207 0.000 1.090 245 N HN 0.508 nan 8.380 nan 0.000 0.592 246 Y N 1.363 121.726 120.300 0.105 0.000 2.863 246 Y HA 0.303 4.847 4.550 -0.011 0.000 0.348 246 Y C 0.701 176.724 175.900 0.205 0.000 1.028 246 Y CA -0.713 57.500 58.100 0.189 0.000 1.213 246 Y CB 0.808 39.480 38.460 0.355 0.000 1.120 246 Y HN -0.092 nan 8.280 nan 0.000 0.598 247 K N 2.659 123.201 120.400 0.237 0.000 2.436 247 K HA 0.079 4.393 4.320 -0.011 0.000 0.275 247 K C -0.125 176.652 176.600 0.295 0.000 0.999 247 K CA -0.367 56.052 56.287 0.219 0.000 0.980 247 K CB 0.491 33.068 32.500 0.127 0.000 0.919 247 K HN 0.561 nan 8.250 nan 0.000 0.484 248 F N 4.189 124.243 119.950 0.173 0.000 2.623 248 F HA -0.048 4.472 4.527 -0.011 0.000 0.383 248 F C -0.065 175.855 175.800 0.200 0.000 1.077 248 F CA 0.390 58.511 58.000 0.203 0.000 1.268 248 F CB 0.343 39.397 39.000 0.090 0.000 1.053 248 F HN 0.586 nan 8.300 nan 0.000 0.571 249 N N 6.647 125.034 118.700 -0.522 0.000 2.504 249 N HA 0.102 4.835 4.740 -0.011 0.000 0.280 249 N C 0.181 175.200 175.510 -0.819 0.000 1.052 249 N CA -0.924 51.766 53.050 -0.600 0.000 0.887 249 N CB 0.521 38.816 38.487 -0.320 0.000 1.323 249 N HN 0.571 nan 8.380 nan 0.000 0.509 250 F N 1.307 120.804 119.950 -0.754 0.000 2.408 250 F HA 0.105 4.625 4.527 -0.011 0.000 0.300 250 F C 1.076 176.763 175.800 -0.189 0.000 1.090 250 F CA 0.427 58.185 58.000 -0.404 0.000 1.427 250 F CB -0.001 38.964 39.000 -0.058 0.000 1.070 250 F HN 0.268 nan 8.300 nan 0.000 0.549 251 D N 1.088 121.188 120.400 -0.500 0.000 2.218 251 D HA -0.085 4.548 4.640 -0.011 0.000 0.204 251 D C 1.837 177.987 176.300 -0.249 0.000 0.976 251 D CA 0.880 54.685 54.000 -0.325 0.000 0.853 251 D CB -0.122 40.423 40.800 -0.425 0.000 0.939 251 D HN 0.265 nan 8.370 nan 0.000 0.481 252 L N 0.075 121.106 121.223 -0.319 0.000 2.591 252 L HA 0.090 4.423 4.340 -0.011 0.000 0.228 252 L C 0.263 176.935 176.870 -0.329 0.000 1.133 252 L CA 0.101 54.678 54.840 -0.438 0.000 0.880 252 L CB -0.547 41.031 42.059 -0.802 0.000 1.033 252 L HN 0.005 nan 8.230 nan 0.000 0.450 253 L N -0.065 121.118 121.223 -0.067 0.000 2.349 253 L HA 0.353 4.687 4.340 -0.011 0.000 0.275 253 L C 0.117 176.925 176.870 -0.103 0.000 1.115 253 L CA 0.494 55.358 54.840 0.041 0.000 0.820 253 L CB 0.705 42.860 42.059 0.160 0.000 1.135 253 L HN 0.102 nan 8.230 nan 0.000 0.445 254 D N 1.608 121.897 120.400 -0.186 0.000 2.759 254 D HA 0.282 4.915 4.640 -0.011 0.000 0.321 254 D C -1.660 174.415 176.300 -0.375 0.000 1.267 254 D CA -0.367 53.497 54.000 -0.226 0.000 0.933 254 D CB 0.951 41.686 40.800 -0.109 0.000 1.431 254 D HN 0.285 nan 8.370 nan 0.000 0.504 255 W N 0.530 121.743 121.300 -0.145 0.000 2.390 255 W HA 0.286 4.943 4.660 -0.005 0.000 0.312 255 W C 1.531 177.960 176.519 -0.150 0.000 1.123 255 W CA -0.369 56.845 57.345 -0.219 0.000 1.202 255 W CB 1.589 30.897 29.460 -0.254 0.000 1.251 255 W HN 0.204 nan 8.180 nan 0.000 0.511 256 T N 1.399 116.004 114.554 0.084 0.000 2.788 256 T HA -0.159 4.184 4.350 -0.011 0.000 0.268 256 T C -0.498 174.287 174.700 0.142 0.000 1.044 256 T CA 1.633 63.792 62.100 0.098 0.000 1.139 256 T CB -0.324 68.520 68.868 -0.041 0.000 0.867 256 T HN 0.441 nan 8.240 nan 0.000 0.454 257 Y N -1.913 118.361 120.300 -0.043 0.000 2.713 257 Y HA 0.620 5.162 4.550 -0.013 0.000 0.335 257 Y C -0.907 174.899 175.900 -0.157 0.000 1.222 257 Y CA -1.713 56.324 58.100 -0.105 0.000 1.061 257 Y CB 0.658 38.965 38.460 -0.254 0.000 1.314 257 Y HN -0.318 nan 8.280 nan 0.000 0.453 258 S N 3.595 119.256 115.700 -0.065 0.000 2.516 258 S HA 0.283 4.747 4.470 -0.011 0.000 0.282 258 S C -2.541 171.874 174.600 -0.309 0.000 1.286 258 S CA -0.721 57.290 58.200 -0.315 0.000 1.066 258 S CB 0.089 63.188 63.200 -0.167 0.000 0.884 258 S HN 0.362 nan 8.310 nan 0.000 0.491 259 P HA 0.132 nan 4.420 nan 0.000 0.265 259 P C -0.466 176.757 177.300 -0.130 0.000 1.187 259 P CA 0.059 62.907 63.100 -0.421 0.000 0.766 259 P CB 0.368 31.724 31.700 -0.572 0.000 0.820 260 I N 3.139 123.725 120.570 0.027 0.000 2.498 260 I HA 0.489 4.652 4.170 -0.011 0.000 0.290 260 I C -1.256 174.912 176.117 0.084 0.000 1.032 260 I CA -1.085 60.252 61.300 0.063 0.000 1.073 260 I CB 1.087 39.154 38.000 0.112 0.000 1.251 260 I HN 0.164 nan 8.210 nan 0.000 0.426 261 I N 6.916 127.527 120.570 0.069 0.000 2.465 261 I HA 0.397 4.561 4.170 -0.011 0.000 0.291 261 I C -0.788 175.397 176.117 0.114 0.000 1.014 261 I CA -0.534 60.829 61.300 0.104 0.000 1.093 261 I CB 2.027 40.068 38.000 0.069 0.000 1.267 261 I HN 0.535 nan 8.210 nan 0.000 0.431 262 Q N 4.490 124.402 119.800 0.187 0.000 2.365 262 Q HA 0.709 5.042 4.340 -0.011 0.000 0.269 262 Q C -1.048 175.132 176.000 0.301 0.000 1.061 262 Q CA -0.781 55.144 55.803 0.203 0.000 0.816 262 Q CB 2.845 31.776 28.738 0.322 0.000 1.325 262 Q HN 0.792 nan 8.270 nan 0.000 0.446 263 S N -0.042 115.738 115.700 0.134 0.000 2.565 263 S HA 0.931 5.395 4.470 -0.011 0.000 0.269 263 S C -0.044 174.541 174.600 -0.025 0.000 1.153 263 S CA -0.018 58.312 58.200 0.217 0.000 0.835 263 S CB 1.975 65.309 63.200 0.223 0.000 1.122 263 S HN 1.096 nan 8.310 nan 0.000 0.462 264 G N 1.805 110.679 108.800 0.123 0.000 2.460 264 G HA2 -0.045 3.908 3.960 -0.011 0.000 0.207 264 G HA3 -0.045 3.908 3.960 -0.011 0.000 0.207 264 G C -0.429 174.383 174.900 -0.147 0.000 1.170 264 G CA -0.092 44.876 45.100 -0.220 0.000 1.151 264 G HN 0.864 nan 8.290 nan 0.000 0.575 265 K N 0.422 120.655 120.400 -0.279 0.000 2.501 265 K HA 0.293 4.606 4.320 -0.011 0.000 0.204 265 K C -0.203 176.337 176.600 -0.100 0.000 1.067 265 K CA 0.126 56.391 56.287 -0.037 0.000 1.060 265 K CB 0.643 33.124 32.500 -0.031 0.000 0.873 265 K HN 0.366 nan 8.250 nan 0.000 0.540 266 K N 0.522 120.635 120.400 -0.479 0.000 2.468 266 K HA 0.455 4.769 4.320 -0.011 0.000 0.252 266 K C -1.167 175.021 176.600 -0.687 0.000 0.932 266 K CA -0.639 55.450 56.287 -0.331 0.000 0.794 266 K CB 1.810 34.197 32.500 -0.190 0.000 1.241 266 K HN -0.194 nan 8.250 nan 0.000 0.428 267 F N 0.368 120.343 119.950 0.042 0.000 2.599 267 F HA 0.304 4.830 4.527 -0.002 0.000 0.311 267 F C -0.561 175.262 175.800 0.038 0.000 1.076 267 F CA -0.891 57.140 58.000 0.052 0.000 0.937 267 F CB 2.014 41.061 39.000 0.078 0.000 1.282 267 F HN 0.384 nan 8.300 nan 0.000 0.460 268 D N 2.144 122.671 120.400 0.213 0.000 2.549 268 D HA 0.367 5.000 4.640 -0.011 0.000 0.251 268 D C -0.284 176.085 176.300 0.115 0.000 1.153 268 D CA -0.254 53.819 54.000 0.121 0.000 0.861 268 D CB 1.534 42.375 40.800 0.068 0.000 1.207 268 D HN 0.556 nan 8.370 nan 0.000 0.543 269 L N 2.718 123.989 121.223 0.079 0.000 2.628 269 L HA 0.285 4.618 4.340 -0.011 0.000 0.229 269 L C 1.169 178.043 176.870 0.006 0.000 1.137 269 L CA -0.019 54.848 54.840 0.045 0.000 0.909 269 L CB 0.052 42.120 42.059 0.015 0.000 1.137 269 L HN 0.077 nan 8.230 nan 0.000 0.470 270 R N -0.286 120.219 120.500 0.008 0.000 2.532 270 R HA 0.148 4.481 4.340 -0.011 0.000 0.272 270 R C 1.464 177.755 176.300 -0.015 0.000 1.032 270 R CA -0.242 55.849 56.100 -0.014 0.000 1.089 270 R CB 1.462 31.756 30.300 -0.011 0.000 1.098 270 R HN -0.076 nan 8.270 nan 0.000 0.526 271 V N -1.210 118.685 119.914 -0.031 0.000 2.720 271 V HA -0.206 3.907 4.120 -0.011 0.000 0.256 271 V C 1.617 177.701 176.094 -0.016 0.000 1.082 271 V CA 2.002 64.285 62.300 -0.028 0.000 1.101 271 V CB -0.638 31.166 31.823 -0.031 0.000 0.693 271 V HN 0.825 nan 8.190 nan 0.000 0.479 272 S N 0.973 116.671 115.700 -0.004 0.000 2.527 272 S HA 0.416 4.879 4.470 -0.011 0.000 0.222 272 S C 1.240 175.846 174.600 0.010 0.000 0.985 272 S CA 0.259 58.464 58.200 0.008 0.000 0.921 272 S CB -0.575 62.630 63.200 0.009 0.000 0.772 272 S HN 1.176 nan 8.310 nan 0.000 0.529 273 A N 2.752 125.579 122.820 0.011 0.000 2.565 273 A HA 0.426 4.739 4.320 -0.011 0.000 0.237 273 A C 0.411 178.011 177.584 0.027 0.000 1.053 273 A CA 0.026 52.078 52.037 0.024 0.000 0.755 273 A CB 0.140 19.166 19.000 0.043 0.000 0.980 273 A HN 0.387 nan 8.150 nan 0.000 0.506 274 R N 1.804 122.318 120.500 0.023 0.000 2.686 274 R HA 0.429 4.763 4.340 -0.011 0.000 0.283 274 R C -0.452 175.856 176.300 0.012 0.000 0.978 274 R CA -0.670 55.441 56.100 0.018 0.000 0.897 274 R CB 1.421 31.726 30.300 0.007 0.000 1.192 274 R HN 0.717 nan 8.270 nan 0.000 0.457 275 S N 1.474 117.179 115.700 0.008 0.000 2.558 275 S HA 0.017 4.481 4.470 -0.011 0.000 0.293 275 S C 0.850 175.443 174.600 -0.012 0.000 1.292 275 S CA 0.194 58.395 58.200 0.001 0.000 1.063 275 S CB 0.262 63.456 63.200 -0.010 0.000 0.831 275 S HN 0.634 nan 8.310 nan 0.000 0.499 276 T N 0.676 115.219 114.554 -0.018 0.000 2.881 276 T HA 0.304 4.647 4.350 -0.011 0.000 0.278 276 T C 0.526 175.210 174.700 -0.026 0.000 0.982 276 T CA -0.988 61.096 62.100 -0.027 0.000 0.989 276 T CB 0.429 69.272 68.868 -0.042 0.000 1.058 276 T HN 0.447 nan 8.240 nan 0.000 0.529 277 N N 1.210 119.894 118.700 -0.027 0.000 2.362 277 N HA 0.106 4.839 4.740 -0.011 0.000 0.211 277 N C -0.664 174.832 175.510 -0.024 0.000 1.170 277 N CA 0.015 53.051 53.050 -0.024 0.000 0.828 277 N CB -0.126 38.348 38.487 -0.022 0.000 1.034 277 N HN 0.584 nan 8.380 nan 0.000 0.475 278 D N 0.692 121.075 120.400 -0.027 0.000 2.264 278 D HA 0.010 4.644 4.640 -0.011 0.000 0.249 278 D C 0.715 177.009 176.300 -0.010 0.000 1.070 278 D CA -0.260 53.725 54.000 -0.025 0.000 0.912 278 D CB 1.053 41.828 40.800 -0.042 0.000 1.193 278 D HN 0.041 nan 8.370 nan 0.000 0.427 279 Q N 1.370 121.170 119.800 0.001 0.000 2.269 279 Q HA -0.010 4.323 4.340 -0.011 0.000 0.300 279 Q C -0.696 175.327 176.000 0.039 0.000 1.070 279 Q CA -0.250 55.561 55.803 0.014 0.000 0.957 279 Q CB 0.236 28.988 28.738 0.023 0.000 1.131 279 Q HN 0.380 nan 8.270 nan 0.000 0.377 280 L N 5.865 127.100 121.223 0.020 0.000 2.706 280 L HA -0.028 4.306 4.340 -0.011 0.000 0.282 280 L C -1.205 175.710 176.870 0.075 0.000 1.219 280 L CA 0.960 55.819 54.840 0.032 0.000 0.935 280 L CB -0.215 41.831 42.059 -0.023 0.000 1.204 280 L HN 0.712 nan 8.230 nan 0.000 0.491 281 Y N 4.671 124.959 120.300 -0.020 0.000 2.518 281 Y HA 0.478 5.023 4.550 -0.008 0.000 0.344 281 Y C 0.970 176.869 175.900 -0.003 0.000 0.982 281 Y CA -0.823 57.271 58.100 -0.010 0.000 1.234 281 Y CB 0.922 39.389 38.460 0.012 0.000 1.114 281 Y HN 0.706 nan 8.280 nan 0.000 0.515 282 G N 6.060 114.642 108.800 -0.363 0.000 3.401 282 G HA2 0.085 4.038 3.960 -0.011 0.000 0.251 282 G HA3 0.085 4.038 3.960 -0.011 0.000 0.251 282 G C -0.411 174.280 174.900 -0.348 0.000 0.960 282 G CA -0.268 44.638 45.100 -0.323 0.000 1.900 282 G HN 0.639 nan 8.290 nan 0.000 0.645 283 N N -0.271 118.233 118.700 -0.328 0.000 2.555 283 N HA 0.451 5.184 4.740 -0.011 0.000 0.265 283 N C 0.491 176.046 175.510 0.074 0.000 1.135 283 N CA 0.508 53.457 53.050 -0.169 0.000 0.925 283 N CB 1.651 39.954 38.487 -0.308 0.000 1.662 283 N HN 0.620 nan 8.380 nan 0.000 0.489 284 G N 1.504 110.366 108.800 0.102 0.000 2.509 284 G HA2 -0.239 3.714 3.960 -0.011 0.000 0.256 284 G HA3 -0.239 3.714 3.960 -0.011 0.000 0.256 284 G C -0.692 174.290 174.900 0.137 0.000 1.152 284 G CA 0.135 45.316 45.100 0.136 0.000 0.951 284 G HN 0.768 nan 8.290 nan 0.000 0.559 285 C N 1.473 120.893 119.300 0.200 0.000 2.319 285 C HA 0.731 5.184 4.460 -0.011 0.000 0.335 285 C C 0.480 175.633 174.990 0.271 0.000 1.274 285 C CA -0.616 58.488 59.018 0.143 0.000 1.806 285 C CB 0.024 27.767 27.740 0.006 0.000 2.329 285 C HN 0.525 nan 8.230 nan 0.000 0.524 286 I N 4.521 125.248 120.570 0.262 0.000 2.389 286 I HA 0.397 4.560 4.170 -0.011 0.000 0.288 286 I C -0.328 175.977 176.117 0.314 0.000 0.999 286 I CA -0.239 61.265 61.300 0.340 0.000 1.129 286 I CB 1.166 39.365 38.000 0.332 0.000 1.288 286 I HN 0.486 nan 8.210 nan 0.000 0.444 287 L N 5.607 127.015 121.223 0.309 0.000 2.282 287 L HA 0.746 5.079 4.340 -0.011 0.000 0.288 287 L C 0.151 177.171 176.870 0.251 0.000 1.033 287 L CA -0.518 54.458 54.840 0.227 0.000 0.807 287 L CB 1.712 43.897 42.059 0.210 0.000 1.209 287 L HN 0.681 nan 8.230 nan 0.000 0.423 288 A N 2.513 125.476 122.820 0.238 0.000 2.393 288 A HA 0.836 5.150 4.320 -0.011 0.000 0.306 288 A C -0.703 176.998 177.584 0.195 0.000 1.050 288 A CA -0.419 51.764 52.037 0.242 0.000 0.724 288 A CB 1.804 21.018 19.000 0.357 0.000 1.248 288 A HN 0.594 nan 8.150 nan 0.000 0.424 289 S N 0.082 115.894 115.700 0.186 0.000 2.547 289 S HA 0.748 5.212 4.470 -0.011 0.000 0.281 289 S C -0.626 174.090 174.600 0.193 0.000 1.118 289 S CA -0.364 57.971 58.200 0.225 0.000 0.947 289 S CB 1.202 64.569 63.200 0.278 0.000 1.053 289 S HN 1.762 nan 8.310 nan 0.000 0.482 290 C N -0.207 119.200 119.300 0.178 0.000 3.170 290 C HA 1.005 5.458 4.460 -0.011 0.000 0.319 290 C C -0.081 174.943 174.990 0.057 0.000 1.260 290 C CA -0.752 58.273 59.018 0.012 0.000 1.374 290 C CB 0.847 28.661 27.740 0.123 0.000 1.739 290 C HN 1.050 nan 8.230 nan 0.000 0.479 291 G N 2.785 111.496 108.800 -0.149 0.000 2.954 291 G HA2 0.550 4.504 3.960 -0.011 0.000 0.290 291 G HA3 0.550 4.504 3.960 -0.011 0.000 0.290 291 G C -0.745 174.135 174.900 -0.034 0.000 1.574 291 G CA -0.226 44.839 45.100 -0.058 0.000 1.088 291 G HN 0.768 nan 8.290 nan 0.000 0.557 292 I N 1.068 121.594 120.570 -0.073 0.000 2.720 292 I HA 0.351 4.515 4.170 -0.011 0.000 0.287 292 I C 0.621 176.695 176.117 -0.072 0.000 1.090 292 I CA -0.196 60.937 61.300 -0.279 0.000 1.384 292 I CB 1.467 39.284 38.000 -0.305 0.000 1.420 292 I HN 0.381 nan 8.210 nan 0.000 0.575 293 R N 4.692 125.141 120.500 -0.085 0.000 2.562 293 R HA 0.371 4.705 4.340 -0.011 0.000 0.298 293 R C -1.843 174.510 176.300 0.089 0.000 0.961 293 R CA -0.608 55.515 56.100 0.038 0.000 0.881 293 R CB 1.653 31.968 30.300 0.024 0.000 1.159 293 R HN 0.532 nan 8.270 nan 0.000 0.450 294 Y N 4.357 124.692 120.300 0.057 0.000 2.346 294 Y HA 0.174 4.717 4.550 -0.011 0.000 0.332 294 Y C -0.230 175.706 175.900 0.059 0.000 0.985 294 Y CA -0.717 57.425 58.100 0.071 0.000 1.112 294 Y CB 1.264 39.819 38.460 0.158 0.000 1.170 294 Y HN 0.930 nan 8.280 nan 0.000 0.447 295 N N 4.531 122.776 118.700 -0.758 0.000 2.727 295 N HA -0.296 4.438 4.740 -0.011 0.000 0.249 295 N C -0.329 175.007 175.510 -0.290 0.000 1.048 295 N CA 1.579 54.253 53.050 -0.627 0.000 0.714 295 N CB -1.061 36.864 38.487 -0.937 0.000 0.959 295 N HN 0.902 nan 8.380 nan 0.000 0.544 296 N N -3.824 114.740 118.700 -0.226 0.000 2.965 296 N HA -0.267 4.467 4.740 -0.011 0.000 0.232 296 N C -1.011 174.322 175.510 -0.295 0.000 0.913 296 N CA 1.461 54.369 53.050 -0.236 0.000 0.981 296 N CB -1.475 36.829 38.487 -0.304 0.000 1.077 296 N HN 0.554 nan 8.380 nan 0.000 0.589 297 Y N 1.189 121.484 120.300 -0.007 0.000 2.404 297 Y HA 0.305 4.849 4.550 -0.011 0.000 0.344 297 Y C 1.178 177.135 175.900 0.096 0.000 0.995 297 Y CA -0.558 57.581 58.100 0.065 0.000 1.201 297 Y CB 0.792 39.332 38.460 0.134 0.000 1.151 297 Y HN 0.028 nan 8.280 nan 0.000 0.517 298 C N 1.987 121.387 119.300 0.167 0.000 2.604 298 C HA 0.626 5.080 4.460 -0.011 0.000 0.396 298 C C 0.665 175.777 174.990 0.203 0.000 1.282 298 C CA -0.313 58.806 59.018 0.169 0.000 2.292 298 C CB 0.553 28.391 27.740 0.162 0.000 2.633 298 C HN 0.880 nan 8.230 nan 0.000 0.620 299 S N 0.541 116.359 115.700 0.197 0.000 2.685 299 S HA 0.685 5.148 4.470 -0.011 0.000 0.282 299 S C -1.228 173.529 174.600 0.261 0.000 1.159 299 S CA -0.509 57.817 58.200 0.210 0.000 0.833 299 S CB 1.814 65.117 63.200 0.172 0.000 1.151 299 S HN 0.831 nan 8.310 nan 0.000 0.485 300 N N 0.761 119.624 118.700 0.273 0.000 2.431 300 N HA 0.580 5.313 4.740 -0.011 0.000 0.275 300 N C -1.951 173.713 175.510 0.257 0.000 1.091 300 N CA -0.394 52.855 53.050 0.332 0.000 0.922 300 N CB 1.330 40.088 38.487 0.451 0.000 1.666 300 N HN 0.666 nan 8.380 nan 0.000 0.484 301 I N 1.638 122.357 120.570 0.248 0.000 2.656 301 I HA 0.542 4.705 4.170 -0.011 0.000 0.292 301 I C -1.310 174.920 176.117 0.189 0.000 1.144 301 I CA -0.292 61.130 61.300 0.203 0.000 1.038 301 I CB 2.096 40.211 38.000 0.192 0.000 1.244 301 I HN 0.474 nan 8.210 nan 0.000 0.420 302 T N 6.429 121.066 114.554 0.139 0.000 2.848 302 T HA 0.609 4.952 4.350 -0.011 0.000 0.285 302 T C -0.745 173.988 174.700 0.055 0.000 0.995 302 T CA -0.718 61.444 62.100 0.104 0.000 0.970 302 T CB 1.434 70.345 68.868 0.071 0.000 0.976 302 T HN 0.416 nan 8.240 nan 0.000 0.441 303 R N 1.554 122.065 120.500 0.017 0.000 2.750 303 R HA 0.610 4.944 4.340 -0.011 0.000 0.281 303 R C -0.722 175.416 176.300 -0.271 0.000 0.972 303 R CA -0.752 55.259 56.100 -0.148 0.000 0.912 303 R CB 1.975 32.101 30.300 -0.289 0.000 1.187 303 R HN 0.540 nan 8.270 nan 0.000 0.464 304 T N 3.161 117.544 114.554 -0.284 0.000 2.767 304 T HA 0.510 4.854 4.350 -0.011 0.000 0.284 304 T C -0.372 173.971 174.700 -0.595 0.000 0.973 304 T CA -0.199 61.747 62.100 -0.257 0.000 0.996 304 T CB 0.259 69.114 68.868 -0.022 0.000 0.927 304 T HN 0.187 nan 8.240 nan 0.000 0.456 305 F N 2.531 122.508 119.950 0.045 0.000 2.421 305 F HA 0.546 5.066 4.527 -0.013 0.000 0.337 305 F C 0.112 175.918 175.800 0.010 0.000 1.105 305 F CA -1.214 56.823 58.000 0.061 0.000 1.049 305 F CB 0.965 40.095 39.000 0.217 0.000 1.139 305 F HN 0.206 nan 8.300 nan 0.000 0.479 306 L N 4.860 126.130 121.223 0.078 0.000 2.280 306 L HA 0.514 4.847 4.340 -0.011 0.000 0.287 306 L C -0.603 176.270 176.870 0.005 0.000 1.023 306 L CA -0.390 54.441 54.840 -0.016 0.000 0.819 306 L CB 1.215 43.185 42.059 -0.150 0.000 1.212 306 L HN 0.529 nan 8.230 nan 0.000 0.420 307 I N 3.417 124.018 120.570 0.050 0.000 2.330 307 I HA 0.183 4.347 4.170 -0.011 0.000 0.289 307 I C -0.245 175.860 176.117 -0.020 0.000 1.001 307 I CA -0.487 60.843 61.300 0.049 0.000 1.193 307 I CB 1.187 39.282 38.000 0.159 0.000 1.345 307 I HN 0.697 nan 8.210 nan 0.000 0.461 308 D N 5.223 125.538 120.400 -0.141 0.000 2.697 308 D HA -0.115 4.519 4.640 -0.011 0.000 0.235 308 D C -2.018 174.306 176.300 0.041 0.000 1.167 308 D CA 0.205 54.226 54.000 0.035 0.000 0.656 308 D CB -0.673 40.203 40.800 0.126 0.000 1.025 308 D HN 0.350 nan 8.370 nan 0.000 0.419 309 P HA 0.032 nan 4.420 nan 0.000 0.269 309 P C 0.440 177.744 177.300 0.006 0.000 1.215 309 P CA -0.115 62.970 63.100 -0.024 0.000 0.780 309 P CB 0.778 32.447 31.700 -0.050 0.000 0.898 310 S N 0.764 116.436 115.700 -0.046 0.000 2.608 310 S HA 0.077 4.540 4.470 -0.011 0.000 0.261 310 S C 1.214 175.803 174.600 -0.018 0.000 1.314 310 S CA -0.375 57.811 58.200 -0.023 0.000 0.992 310 S CB 0.432 63.604 63.200 -0.046 0.000 0.935 310 S HN 0.469 nan 8.310 nan 0.000 0.564 311 E N 0.769 120.974 120.200 0.008 0.000 2.085 311 E HA -0.132 4.211 4.350 -0.011 0.000 0.194 311 E C 0.647 177.257 176.600 0.017 0.000 0.994 311 E CA 1.199 57.610 56.400 0.019 0.000 0.801 311 E CB -0.112 29.601 29.700 0.023 0.000 0.743 311 E HN 0.721 nan 8.360 nan 0.000 0.453 315 N N 0.885 119.650 118.700 0.107 0.000 2.120 315 N HA -0.130 4.604 4.740 -0.011 0.000 0.188 315 N C 1.436 177.031 175.510 0.142 0.000 1.024 315 N CA 1.579 54.692 53.050 0.106 0.000 0.852 315 N CB -0.239 38.285 38.487 0.060 0.000 1.003 315 N HN 0.680 nan 8.380 nan 0.000 0.424 316 N N -0.326 118.470 118.700 0.160 0.000 2.270 316 N HA -0.130 4.604 4.740 -0.011 0.000 0.181 316 N C 1.484 177.158 175.510 0.273 0.000 1.016 316 N CA 0.276 53.440 53.050 0.191 0.000 0.870 316 N CB -0.053 38.550 38.487 0.194 0.000 0.979 316 N HN 0.238 nan 8.380 nan 0.000 0.431 317 Y N 2.336 122.739 120.300 0.171 0.000 2.165 317 Y HA -0.249 4.294 4.550 -0.011 0.000 0.286 317 Y C 1.688 177.675 175.900 0.146 0.000 1.155 317 Y CA 1.600 59.791 58.100 0.152 0.000 1.164 317 Y CB -0.207 38.302 38.460 0.080 0.000 0.978 317 Y HN 0.048 nan 8.280 nan 0.000 0.513 318 D N -0.418 120.057 120.400 0.124 0.000 2.123 318 D HA -0.242 4.391 4.640 -0.011 0.000 0.196 318 D C 2.038 178.363 176.300 0.041 0.000 0.992 318 D CA 1.610 55.642 54.000 0.054 0.000 0.833 318 D CB -0.798 40.072 40.800 0.117 0.000 0.954 318 D HN 0.467 nan 8.370 nan 0.000 0.455 319 F N 0.833 120.779 119.950 -0.007 0.000 2.146 319 F HA -0.147 4.373 4.527 -0.012 0.000 0.298 319 F C 2.156 178.008 175.800 0.086 0.000 1.096 319 F CA 0.574 58.588 58.000 0.023 0.000 1.275 319 F CB -0.132 38.857 39.000 -0.017 0.000 1.008 319 F HN -0.125 nan 8.300 nan 0.000 0.480 320 L N 0.573 121.835 121.223 0.065 0.000 2.021 320 L HA -0.274 4.059 4.340 -0.011 0.000 0.215 320 L C 2.177 179.008 176.870 -0.066 0.000 1.074 320 L CA 1.887 56.787 54.840 0.099 0.000 0.760 320 L CB -0.812 41.289 42.059 0.071 0.000 0.889 320 L HN 0.240 nan 8.230 nan 0.000 0.433 321 L N -1.772 119.295 121.223 -0.260 0.000 2.046 321 L HA -0.221 4.113 4.340 -0.011 0.000 0.208 321 L C 2.350 179.146 176.870 -0.123 0.000 1.077 321 L CA 1.761 56.483 54.840 -0.197 0.000 0.747 321 L CB -1.016 40.903 42.059 -0.234 0.000 0.896 321 L HN 0.288 nan 8.230 nan 0.000 0.432 322 T N 0.327 114.783 114.554 -0.163 0.000 2.746 322 T HA -0.197 4.146 4.350 -0.011 0.000 0.267 322 T C 1.822 176.378 174.700 -0.240 0.000 1.039 322 T CA 1.336 63.343 62.100 -0.154 0.000 1.142 322 T CB -0.247 68.560 68.868 -0.102 0.000 0.866 322 T HN 0.121 nan 8.240 nan 0.000 0.444 323 L N 1.140 122.122 121.223 -0.401 0.000 2.046 323 L HA -0.032 4.301 4.340 -0.011 0.000 0.208 323 L C 2.523 179.257 176.870 -0.227 0.000 1.077 323 L CA 1.777 56.359 54.840 -0.431 0.000 0.747 323 L CB -0.779 40.960 42.059 -0.533 0.000 0.896 323 L HN 0.229 nan 8.230 nan 0.000 0.432 324 Q N -0.407 119.445 119.800 0.086 0.000 2.084 324 Q HA -0.293 4.041 4.340 -0.011 0.000 0.202 324 Q C 2.354 178.422 176.000 0.114 0.000 0.978 324 Q CA 2.110 58.084 55.803 0.285 0.000 0.844 324 Q CB -0.125 28.826 28.738 0.354 0.000 0.898 324 Q HN 0.577 nan 8.270 nan 0.000 0.426 325 K N 0.231 120.645 120.400 0.024 0.000 2.057 325 K HA -0.249 4.065 4.320 -0.011 0.000 0.207 325 K C 1.953 178.512 176.600 -0.068 0.000 1.049 325 K CA 1.720 58.015 56.287 0.014 0.000 0.931 325 K CB -0.074 32.412 32.500 -0.024 0.000 0.714 325 K HN 0.082 nan 8.250 nan 0.000 0.440 326 E N 1.051 121.126 120.200 -0.209 0.000 2.077 326 E HA -0.174 4.170 4.350 -0.011 0.000 0.193 326 E C 1.791 178.213 176.600 -0.297 0.000 0.989 326 E CA 1.585 57.770 56.400 -0.358 0.000 0.800 326 E CB -0.209 29.005 29.700 -0.809 0.000 0.746 326 E HN 0.423 nan 8.360 nan 0.000 0.452 327 I N -0.360 120.053 120.570 -0.262 0.000 2.179 327 I HA -0.239 3.924 4.170 -0.011 0.000 0.242 327 I C 2.197 178.240 176.117 -0.123 0.000 1.088 327 I CA 0.984 62.164 61.300 -0.200 0.000 1.357 327 I CB -0.154 37.748 38.000 -0.163 0.000 1.051 327 I HN 0.070 nan 8.210 nan 0.000 0.409 328 V N 0.005 119.887 119.914 -0.053 0.000 2.453 328 V HA -0.194 3.919 4.120 -0.011 0.000 0.247 328 V C 2.355 178.421 176.094 -0.046 0.000 1.048 328 V CA 2.136 64.403 62.300 -0.055 0.000 1.049 328 V CB -0.680 31.132 31.823 -0.018 0.000 0.672 328 V HN 0.446 nan 8.190 nan 0.000 0.457 329 T N -0.071 114.467 114.554 -0.027 0.000 2.937 329 T HA -0.051 4.293 4.350 -0.011 0.000 0.260 329 T C 1.527 176.196 174.700 -0.051 0.000 1.051 329 T CA 1.737 63.823 62.100 -0.023 0.000 1.141 329 T CB -0.163 68.699 68.868 -0.010 0.000 0.879 329 T HN 0.569 nan 8.240 nan 0.000 0.459 330 N N -0.745 117.903 118.700 -0.087 0.000 2.297 330 N HA 0.383 5.117 4.740 -0.011 0.000 0.208 330 N C 1.316 176.769 175.510 -0.095 0.000 1.176 330 N CA 0.023 53.021 53.050 -0.087 0.000 0.882 330 N CB 0.759 39.185 38.487 -0.103 0.000 1.134 330 N HN 0.183 nan 8.380 nan 0.000 0.489 331 I N 0.078 120.575 120.570 -0.122 0.000 2.947 331 I HA 0.081 4.245 4.170 -0.011 0.000 0.263 331 I C 0.102 176.151 176.117 -0.113 0.000 1.130 331 I CA 0.089 61.317 61.300 -0.121 0.000 1.448 331 I CB 0.464 38.369 38.000 -0.159 0.000 1.222 331 I HN 0.027 nan 8.210 nan 0.000 0.453 332 L N 3.755 124.896 121.223 -0.137 0.000 2.415 332 L HA 0.161 4.494 4.340 -0.011 0.000 0.269 332 L C -0.266 176.530 176.870 -0.123 0.000 1.244 332 L CA 0.567 55.302 54.840 -0.176 0.000 1.113 332 L CB -0.823 41.089 42.059 -0.245 0.000 1.352 332 L HN -0.039 nan 8.230 nan 0.000 0.433 333 K N 4.411 124.763 120.400 -0.080 0.000 2.207 333 K HA 0.561 4.875 4.320 -0.011 0.000 0.255 333 K C -2.531 174.068 176.600 -0.001 0.000 0.941 333 K CA -2.344 53.922 56.287 -0.035 0.000 0.825 333 K CB 1.181 33.666 32.500 -0.026 0.000 1.119 333 K HN 0.098 nan 8.250 nan 0.000 0.430 334 P HA -0.014 nan 4.420 nan 0.000 0.264 334 P C 0.715 178.042 177.300 0.045 0.000 1.183 334 P CA 1.046 64.180 63.100 0.057 0.000 0.763 334 P CB 0.379 32.109 31.700 0.050 0.000 0.807 335 G N 2.222 111.059 108.800 0.060 0.000 2.232 335 G HA2 -0.217 3.736 3.960 -0.011 0.000 0.226 335 G HA3 -0.217 3.736 3.960 -0.011 0.000 0.226 335 G C 0.214 175.130 174.900 0.027 0.000 0.996 335 G CA -0.472 44.653 45.100 0.041 0.000 0.626 335 G HN 0.542 nan 8.290 nan 0.000 0.509 336 R N 1.399 121.914 120.500 0.025 0.000 2.500 336 R HA 0.544 4.877 4.340 -0.011 0.000 0.275 336 R C 0.891 177.194 176.300 0.006 0.000 1.051 336 R CA 0.267 56.372 56.100 0.007 0.000 1.088 336 R CB 0.725 31.020 30.300 -0.007 0.000 1.063 336 R HN 0.398 nan 8.270 nan 0.000 0.511 337 T N -0.936 113.604 114.554 -0.024 0.000 2.882 337 T HA 0.166 4.509 4.350 -0.011 0.000 0.287 337 T C -1.856 172.815 174.700 -0.047 0.000 1.014 337 T CA -1.781 60.276 62.100 -0.071 0.000 1.049 337 T CB 1.265 70.076 68.868 -0.096 0.000 1.001 337 T HN 0.218 nan 8.240 nan 0.000 0.525 338 P HA -0.112 nan 4.420 nan 0.000 0.216 338 P C 1.563 178.868 177.300 0.008 0.000 1.153 338 P CA 1.199 64.287 63.100 -0.020 0.000 0.858 338 P CB 0.063 31.710 31.700 -0.087 0.000 0.789 339 K N 0.254 120.635 120.400 -0.031 0.000 2.032 339 K HA -0.217 4.096 4.320 -0.011 0.000 0.209 339 K C 1.950 178.584 176.600 0.057 0.000 1.048 339 K CA 1.739 58.038 56.287 0.020 0.000 0.927 339 K CB -0.293 32.201 32.500 -0.011 0.000 0.712 339 K HN 0.095 nan 8.250 nan 0.000 0.441 340 E N -0.007 120.205 120.200 0.019 0.000 2.077 340 E HA -0.169 4.175 4.350 -0.011 0.000 0.193 340 E C 2.021 178.630 176.600 0.015 0.000 0.989 340 E CA 1.377 57.786 56.400 0.015 0.000 0.800 340 E CB 0.027 29.726 29.700 -0.002 0.000 0.746 340 E HN 0.096 nan 8.360 nan 0.000 0.452 341 V N 0.593 120.515 119.914 0.014 0.000 2.261 341 V HA -0.285 3.829 4.120 -0.011 0.000 0.246 341 V C 2.027 178.133 176.094 0.021 0.000 1.047 341 V CA 1.979 64.276 62.300 -0.006 0.000 1.015 341 V CB -0.534 31.273 31.823 -0.026 0.000 0.642 341 V HN 0.313 nan 8.190 nan 0.000 0.446 342 Y N 0.964 121.252 120.300 -0.020 0.000 2.145 342 Y HA -0.236 4.307 4.550 -0.011 0.000 0.286 342 Y C 2.579 178.492 175.900 0.022 0.000 1.145 342 Y CA 2.136 60.245 58.100 0.015 0.000 1.148 342 Y CB -0.189 38.285 38.460 0.023 0.000 0.981 342 Y HN 0.344 nan 8.280 nan 0.000 0.507 343 E N -0.697 119.563 120.200 0.099 0.000 2.070 343 E HA -0.238 4.105 4.350 -0.011 0.000 0.197 343 E C 2.320 178.889 176.600 -0.052 0.000 1.004 343 E CA 1.755 58.173 56.400 0.030 0.000 0.805 343 E CB -0.260 29.473 29.700 0.054 0.000 0.744 343 E HN 0.365 nan 8.360 nan 0.000 0.451 344 S N 0.064 115.734 115.700 -0.051 0.000 2.383 344 S HA -0.110 4.353 4.470 -0.011 0.000 0.227 344 S C 2.131 176.676 174.600 -0.092 0.000 1.026 344 S CA 0.707 58.874 58.200 -0.056 0.000 0.981 344 S CB -0.019 63.150 63.200 -0.051 0.000 0.818 344 S HN 0.061 nan 8.310 nan 0.000 0.472 345 V N 2.439 122.247 119.914 -0.177 0.000 2.295 345 V HA -0.154 3.959 4.120 -0.011 0.000 0.246 345 V C 2.217 178.149 176.094 -0.270 0.000 1.049 345 V CA 1.246 63.392 62.300 -0.257 0.000 1.024 345 V CB -0.619 30.994 31.823 -0.350 0.000 0.648 345 V HN 0.406 nan 8.190 nan 0.000 0.447 346 I N 0.162 120.533 120.570 -0.332 0.000 2.127 346 I HA -0.277 3.887 4.170 -0.011 0.000 0.241 346 I C 2.544 178.593 176.117 -0.114 0.000 1.075 346 I CA 1.864 63.023 61.300 -0.235 0.000 1.334 346 I CB -1.306 36.595 38.000 -0.165 0.000 1.040 346 I HN 0.498 nan 8.210 nan 0.000 0.405 347 E N 0.096 120.254 120.200 -0.069 0.000 2.086 347 E HA -0.314 4.029 4.350 -0.011 0.000 0.200 347 E C 2.406 179.000 176.600 -0.009 0.000 1.012 347 E CA 1.820 58.202 56.400 -0.030 0.000 0.812 347 E CB -0.349 29.345 29.700 -0.011 0.000 0.743 347 E HN 0.526 nan 8.360 nan 0.000 0.453 348 Y N 0.809 121.044 120.300 -0.108 0.000 2.145 348 Y HA -0.200 4.343 4.550 -0.011 0.000 0.286 348 Y C 2.022 177.898 175.900 -0.040 0.000 1.145 348 Y CA 1.954 60.006 58.100 -0.079 0.000 1.148 348 Y CB -0.100 38.294 38.460 -0.111 0.000 0.981 348 Y HN 0.034 nan 8.280 nan 0.000 0.507 349 I N 0.189 120.743 120.570 -0.027 0.000 2.226 349 I HA -0.276 3.888 4.170 -0.011 0.000 0.245 349 I C 2.169 178.194 176.117 -0.153 0.000 1.100 349 I CA 1.409 62.675 61.300 -0.057 0.000 1.374 349 I CB -0.486 37.472 38.000 -0.070 0.000 1.057 349 I HN 0.282 nan 8.210 nan 0.000 0.413 350 E N 1.261 121.386 120.200 -0.124 0.000 2.204 350 E HA -0.206 4.137 4.350 -0.011 0.000 0.195 350 E C 2.029 178.545 176.600 -0.139 0.000 0.990 350 E CA 1.118 57.451 56.400 -0.112 0.000 0.821 350 E CB -0.116 29.541 29.700 -0.072 0.000 0.750 350 E HN 0.562 nan 8.360 nan 0.000 0.477 351 K N -0.132 120.161 120.400 -0.178 0.000 2.243 351 K HA -0.026 4.288 4.320 -0.011 0.000 0.201 351 K C 2.195 178.657 176.600 -0.229 0.000 1.051 351 K CA 1.430 57.607 56.287 -0.185 0.000 0.970 351 K CB 0.225 32.615 32.500 -0.183 0.000 0.755 351 K HN 0.170 nan 8.250 nan 0.000 0.465 352 T N -1.274 113.093 114.554 -0.312 0.000 3.156 352 T HA 0.122 4.466 4.350 -0.011 0.000 0.236 352 T C 0.692 175.177 174.700 -0.357 0.000 0.978 352 T CA -0.121 61.788 62.100 -0.318 0.000 1.240 352 T CB 0.218 68.879 68.868 -0.345 0.000 0.951 352 T HN -0.183 nan 8.240 nan 0.000 0.420 353 K N 2.462 122.582 120.400 -0.467 0.000 2.762 353 K HA 0.313 4.626 4.320 -0.011 0.000 0.180 353 K C -2.387 174.015 176.600 -0.330 0.000 1.067 353 K CA -1.960 54.028 56.287 -0.500 0.000 0.973 353 K CB 1.822 33.788 32.500 -0.890 0.000 1.290 353 K HN 0.248 nan 8.250 nan 0.000 0.604 354 P HA -0.229 nan 4.420 nan 0.000 0.219 354 P C 1.084 178.315 177.300 -0.115 0.000 1.146 354 P CA 1.281 64.296 63.100 -0.141 0.000 0.808 354 P CB 0.339 31.974 31.700 -0.110 0.000 0.779 355 E N 0.688 120.803 120.200 -0.140 0.000 2.333 355 E HA -0.135 4.209 4.350 -0.011 0.000 0.198 355 E C 1.811 178.348 176.600 -0.105 0.000 1.007 355 E CA 0.844 57.179 56.400 -0.109 0.000 0.845 355 E CB -1.054 28.577 29.700 -0.116 0.000 0.766 355 E HN 0.334 nan 8.360 nan 0.000 0.507 356 L N 0.685 121.810 121.223 -0.163 0.000 2.529 356 L HA 0.020 4.353 4.340 -0.011 0.000 0.223 356 L C 2.393 179.351 176.870 0.146 0.000 1.113 356 L CA -0.088 54.670 54.840 -0.137 0.000 0.861 356 L CB 0.101 41.839 42.059 -0.536 0.000 1.012 356 L HN -0.063 nan 8.230 nan 0.000 0.461 357 V N 1.052 121.021 119.914 0.092 0.000 2.282 357 V HA -0.199 3.915 4.120 -0.011 0.000 0.249 357 V C -0.210 176.022 176.094 0.230 0.000 1.057 357 V CA 2.077 64.472 62.300 0.159 0.000 1.032 357 V CB -1.547 30.312 31.823 0.060 0.000 0.645 357 V HN 0.389 nan 8.190 nan 0.000 0.447 358 P HA -0.059 nan 4.420 nan 0.000 0.226 358 P C 0.835 178.249 177.300 0.190 0.000 1.153 358 P CA 1.153 64.343 63.100 0.149 0.000 0.777 358 P CB -0.249 31.505 31.700 0.091 0.000 0.794 359 N N -1.726 117.133 118.700 0.265 0.000 2.422 359 N HA 0.043 4.776 4.740 -0.011 0.000 0.181 359 N C 0.227 175.978 175.510 0.403 0.000 1.080 359 N CA -0.073 53.168 53.050 0.318 0.000 0.893 359 N CB -0.324 38.364 38.487 0.335 0.000 0.973 359 N HN 0.151 nan 8.380 nan 0.000 0.456 360 F N 2.133 122.220 119.950 0.227 0.000 2.418 360 F HA 0.113 4.634 4.527 -0.009 0.000 0.341 360 F C 1.060 176.867 175.800 0.011 0.000 1.120 360 F CA -1.097 56.886 58.000 -0.028 0.000 1.232 360 F CB 0.585 39.586 39.000 0.002 0.000 1.175 360 F HN -0.034 nan 8.300 nan 0.000 0.569 361 T N 2.393 116.553 114.554 -0.657 0.000 2.937 361 T HA 0.043 4.387 4.350 -0.011 0.000 0.316 361 T C 0.822 175.346 174.700 -0.293 0.000 1.079 361 T CA -0.748 61.078 62.100 -0.456 0.000 1.131 361 T CB 0.780 69.360 68.868 -0.480 0.000 1.000 361 T HN 0.596 nan 8.240 nan 0.000 0.549 362 K N 1.510 121.831 120.400 -0.131 0.000 2.486 362 K HA 0.056 4.369 4.320 -0.011 0.000 0.194 362 K C 0.446 176.858 176.600 -0.314 0.000 1.033 362 K CA 0.395 56.615 56.287 -0.113 0.000 1.004 362 K CB -0.464 31.969 32.500 -0.112 0.000 0.798 362 K HN 0.918 nan 8.250 nan 0.000 0.495 363 N N -1.188 117.404 118.700 -0.179 0.000 2.525 363 N HA 0.224 4.958 4.740 -0.011 0.000 0.270 363 N C 0.056 175.592 175.510 0.043 0.000 1.321 363 N CA -0.896 52.084 53.050 -0.117 0.000 0.797 363 N CB 0.754 39.162 38.487 -0.131 0.000 1.529 363 N HN -0.079 nan 8.380 nan 0.000 0.491 364 I N -3.773 116.894 120.570 0.162 0.000 3.877 364 I HA 0.728 4.891 4.170 -0.011 0.000 0.332 364 I C 0.603 176.810 176.117 0.149 0.000 1.525 364 I CA -0.259 61.157 61.300 0.192 0.000 1.146 364 I CB -0.451 37.687 38.000 0.229 0.000 1.137 364 I HN 0.925 nan 8.210 nan 0.000 0.424 365 G N 1.730 110.571 108.800 0.069 0.000 2.301 365 G HA2 0.113 4.067 3.960 -0.011 0.000 0.194 365 G HA3 0.113 4.067 3.960 -0.011 0.000 0.194 365 G C -0.565 174.353 174.900 0.030 0.000 1.266 365 G CA -0.116 45.004 45.100 0.033 0.000 1.210 365 G HN 1.018 nan 8.290 nan 0.000 0.524 366 S N -1.629 114.106 115.700 0.057 0.000 2.611 366 S HA 0.665 5.129 4.470 -0.011 0.000 0.268 366 S C -0.793 173.877 174.600 0.116 0.000 1.156 366 S CA 0.128 58.383 58.200 0.091 0.000 0.817 366 S CB 1.544 64.711 63.200 -0.055 0.000 1.122 366 S HN 2.111 nan 8.310 nan 0.000 0.466 367 L N 1.506 122.690 121.223 -0.066 0.000 2.559 367 L HA 0.468 4.801 4.340 -0.011 0.000 0.282 367 L C -0.271 176.413 176.870 -0.310 0.000 1.232 367 L CA 0.582 55.079 54.840 -0.572 0.000 0.885 367 L CB -0.028 41.541 42.059 -0.817 0.000 1.131 367 L HN 0.731 nan 8.230 nan 0.000 0.498 368 I N 3.739 124.122 120.570 -0.310 0.000 2.740 368 I HA 0.829 4.992 4.170 -0.011 0.000 0.303 368 I C 0.244 176.306 176.117 -0.092 0.000 1.044 368 I CA 0.195 61.415 61.300 -0.133 0.000 1.064 368 I CB 1.848 39.842 38.000 -0.009 0.000 1.249 368 I HN 0.731 nan 8.210 nan 0.000 0.433 369 G N 4.199 112.985 108.800 -0.023 0.000 2.586 369 G HA2 0.096 4.050 3.960 -0.011 0.000 0.105 369 G HA3 0.096 4.050 3.960 -0.011 0.000 0.105 369 G C 0.016 174.867 174.900 -0.083 0.000 1.129 369 G CA -0.467 44.649 45.100 0.027 0.000 1.127 369 G HN 0.514 nan 8.290 nan 0.000 0.532 370 L N 1.226 122.276 121.223 -0.289 0.000 2.201 370 L HA 0.175 4.508 4.340 -0.011 0.000 0.212 370 L C 1.041 177.781 176.870 -0.216 0.000 1.105 370 L CA 1.068 55.645 54.840 -0.439 0.000 0.775 370 L CB -0.245 41.443 42.059 -0.619 0.000 0.913 370 L HN 0.382 nan 8.230 nan 0.000 0.440 371 E N -1.162 118.908 120.200 -0.217 0.000 2.222 371 E HA 0.066 4.409 4.350 -0.011 0.000 0.272 371 E C 0.273 176.673 176.600 -0.334 0.000 0.982 371 E CA -0.470 55.738 56.400 -0.320 0.000 0.842 371 E CB 1.380 30.977 29.700 -0.173 0.000 1.144 371 E HN -0.005 nan 8.360 nan 0.000 0.397 372 F N 1.647 121.099 119.950 -0.830 0.000 2.113 372 F HA -0.021 4.499 4.527 -0.012 0.000 0.297 372 F C 1.201 176.857 175.800 -0.239 0.000 1.103 372 F CA 0.902 58.634 58.000 -0.448 0.000 1.248 372 F CB 0.517 39.247 39.000 -0.451 0.000 0.999 372 F HN 0.199 nan 8.300 nan 0.000 0.475 373 R N 1.175 121.426 120.500 -0.415 0.000 2.721 373 R HA 0.063 4.397 4.340 -0.011 0.000 0.272 373 R C -1.345 174.849 176.300 -0.175 0.000 1.721 373 R CA -0.566 55.280 56.100 -0.424 0.000 1.325 373 R CB 0.044 30.024 30.300 -0.533 0.000 1.271 373 R HN 0.014 nan 8.270 nan 0.000 0.556 374 D N 1.731 122.071 120.400 -0.100 0.000 2.389 374 D HA -0.061 4.572 4.640 -0.011 0.000 0.263 374 D C 1.031 177.356 176.300 0.041 0.000 1.255 374 D CA 0.525 54.534 54.000 0.015 0.000 0.914 374 D CB 1.138 41.980 40.800 0.069 0.000 1.116 374 D HN 0.591 nan 8.370 nan 0.000 0.502 375 S N 2.871 118.596 115.700 0.041 0.000 2.469 375 S HA -0.166 4.297 4.470 -0.011 0.000 0.238 375 S C 1.114 175.764 174.600 0.083 0.000 0.998 375 S CA 0.690 58.915 58.200 0.041 0.000 0.957 375 S CB -0.210 63.011 63.200 0.035 0.000 0.764 375 S HN 0.527 nan 8.310 nan 0.000 0.514 376 N N -0.180 118.589 118.700 0.115 0.000 2.268 376 N HA 0.301 5.035 4.740 -0.011 0.000 0.204 376 N C -0.633 174.933 175.510 0.093 0.000 1.124 376 N CA -0.013 53.135 53.050 0.163 0.000 0.838 376 N CB 0.262 38.848 38.487 0.165 0.000 0.994 376 N HN 0.342 nan 8.380 nan 0.000 0.489 377 F N 1.123 121.058 119.950 -0.026 0.000 2.514 377 F HA 0.416 4.936 4.527 -0.012 0.000 0.374 377 F C -0.942 174.844 175.800 -0.024 0.000 1.532 377 F CA -0.981 56.991 58.000 -0.047 0.000 1.082 377 F CB 0.147 39.134 39.000 -0.022 0.000 1.610 377 F HN -0.205 nan 8.300 nan 0.000 0.531 378 I N 2.076 122.743 120.570 0.162 0.000 2.472 378 I HA 0.172 4.335 4.170 -0.011 0.000 0.290 378 I C 0.253 176.422 176.117 0.085 0.000 1.016 378 I CA -0.524 60.829 61.300 0.088 0.000 1.348 378 I CB 1.305 39.300 38.000 -0.009 0.000 1.417 378 I HN 0.043 nan 8.210 nan 0.000 0.521 379 L N 6.805 128.083 121.223 0.092 0.000 2.399 379 L HA 0.205 4.539 4.340 -0.011 0.000 0.257 379 L C -0.307 176.561 176.870 -0.003 0.000 1.236 379 L CA -0.290 54.601 54.840 0.084 0.000 1.144 379 L CB -1.361 40.760 42.059 0.105 0.000 1.379 379 L HN 0.720 nan 8.230 nan 0.000 0.414 380 N N -0.463 118.168 118.700 -0.114 0.000 2.774 380 N HA 0.206 4.939 4.740 -0.011 0.000 0.264 380 N C 0.508 175.870 175.510 -0.246 0.000 1.415 380 N CA -0.778 52.055 53.050 -0.362 0.000 0.815 380 N CB 1.127 39.400 38.487 -0.357 0.000 1.514 380 N HN -0.098 nan 8.380 nan 0.000 0.523 381 V N -2.473 117.253 119.914 -0.313 0.000 2.913 381 V HA 0.004 4.117 4.120 -0.011 0.000 0.260 381 V C 1.447 177.500 176.094 -0.068 0.000 1.098 381 V CA 1.209 63.452 62.300 -0.095 0.000 1.121 381 V CB -0.946 30.861 31.823 -0.027 0.000 0.714 381 V HN 0.620 nan 8.190 nan 0.000 0.487 382 K N 1.040 121.386 120.400 -0.090 0.000 2.288 382 K HA 0.020 4.333 4.320 -0.011 0.000 0.201 382 K C 0.917 177.513 176.600 -0.006 0.000 1.048 382 K CA 0.664 56.932 56.287 -0.032 0.000 0.956 382 K CB -0.167 32.318 32.500 -0.026 0.000 0.746 382 K HN 0.479 nan 8.250 nan 0.000 0.461 383 N N 2.279 120.914 118.700 -0.109 0.000 2.558 383 N HA -0.029 4.705 4.740 -0.011 0.000 0.233 383 N C -0.810 174.519 175.510 -0.302 0.000 1.038 383 N CA -0.025 52.837 53.050 -0.313 0.000 0.934 383 N CB 0.860 39.039 38.487 -0.514 0.000 1.175 383 N HN 0.098 nan 8.380 nan 0.000 0.512 384 D N 1.708 122.010 120.400 -0.163 0.000 2.402 384 D HA -0.031 4.602 4.640 -0.011 0.000 0.216 384 D C 0.532 176.782 176.300 -0.083 0.000 1.128 384 D CA -0.103 53.838 54.000 -0.098 0.000 0.833 384 D CB -0.600 40.200 40.800 -0.001 0.000 0.971 384 D HN 0.617 nan 8.370 nan 0.000 0.503 385 Y N -1.337 118.884 120.300 -0.133 0.000 2.557 385 Y HA 0.518 5.061 4.550 -0.012 0.000 0.247 385 Y C 0.080 175.871 175.900 -0.183 0.000 1.164 385 Y CA -0.953 57.068 58.100 -0.132 0.000 1.218 385 Y CB 0.330 38.721 38.460 -0.114 0.000 1.210 385 Y HN -0.289 nan 8.280 nan 0.000 0.529 386 R N 1.434 121.643 120.500 -0.485 0.000 2.807 386 R HA 0.500 4.834 4.340 -0.011 0.000 0.276 386 R C -0.922 175.181 176.300 -0.329 0.000 0.979 386 R CA -0.895 54.909 56.100 -0.493 0.000 0.928 386 R CB 1.838 31.458 30.300 -1.133 0.000 1.191 386 R HN 0.033 nan 8.270 nan 0.000 0.471 387 K N 2.185 122.507 120.400 -0.130 0.000 2.270 387 K HA 0.457 4.771 4.320 -0.011 0.000 0.255 387 K C 0.429 177.155 176.600 0.210 0.000 0.936 387 K CA -0.814 55.481 56.287 0.013 0.000 0.809 387 K CB 2.057 34.574 32.500 0.029 0.000 1.131 387 K HN 0.504 nan 8.250 nan 0.000 0.427 388 I N 2.984 123.738 120.570 0.307 0.000 2.775 388 I HA -0.124 4.039 4.170 -0.011 0.000 0.290 388 I C 0.614 176.883 176.117 0.253 0.000 1.203 388 I CA 0.609 62.164 61.300 0.424 0.000 1.433 388 I CB 0.245 38.410 38.000 0.275 0.000 1.354 388 I HN 0.151 nan 8.210 nan 0.000 0.579 389 Q N 6.258 126.202 119.800 0.240 0.000 2.377 389 Q HA 0.475 4.809 4.340 -0.011 0.000 0.271 389 Q C -0.655 175.413 176.000 0.114 0.000 1.077 389 Q CA -1.008 54.882 55.803 0.144 0.000 0.820 389 Q CB 1.889 30.701 28.738 0.124 0.000 1.347 389 Q HN 0.510 nan 8.270 nan 0.000 0.444 390 R N -0.138 120.412 120.500 0.083 0.000 2.585 390 R HA 0.269 4.603 4.340 -0.011 0.000 0.275 390 R C 1.027 177.357 176.300 0.050 0.000 1.018 390 R CA 1.271 57.408 56.100 0.063 0.000 1.072 390 R CB -0.028 30.301 30.300 0.048 0.000 0.953 390 R HN 1.018 nan 8.270 nan 0.000 0.419 391 G N 1.854 110.675 108.800 0.034 0.000 2.213 391 G HA2 -0.231 3.723 3.960 -0.011 0.000 0.236 391 G HA3 -0.231 3.723 3.960 -0.011 0.000 0.236 391 G C -0.301 174.585 174.900 -0.023 0.000 0.991 391 G CA -0.080 45.030 45.100 0.016 0.000 0.629 391 G HN 0.600 nan 8.290 nan 0.000 0.517 392 D N 0.286 120.659 120.400 -0.044 0.000 2.382 392 D HA 0.490 5.123 4.640 -0.011 0.000 0.245 392 D C 0.303 176.434 176.300 -0.281 0.000 1.120 392 D CA 0.100 53.961 54.000 -0.232 0.000 0.890 392 D CB 1.418 42.033 40.800 -0.308 0.000 1.201 392 D HN 0.317 nan 8.370 nan 0.000 0.433 393 C N 3.546 122.582 119.300 -0.440 0.000 2.382 393 C HA 0.659 5.112 4.460 -0.011 0.000 0.327 393 C C -1.022 173.618 174.990 -0.584 0.000 1.250 393 C CA -0.598 58.233 59.018 -0.312 0.000 1.707 393 C CB -0.845 26.815 27.740 -0.133 0.000 2.272 393 C HN 0.438 nan 8.230 nan 0.000 0.506 394 F N 3.637 123.525 119.950 -0.103 0.000 2.546 394 F HA 0.394 4.914 4.527 -0.012 0.000 0.320 394 F C 0.263 176.033 175.800 -0.050 0.000 1.076 394 F CA -0.567 57.367 58.000 -0.111 0.000 0.928 394 F CB 1.160 40.086 39.000 -0.123 0.000 1.189 394 F HN 0.564 nan 8.300 nan 0.000 0.465 395 N N 3.089 121.878 118.700 0.148 0.000 2.469 395 N HA 0.218 4.951 4.740 -0.011 0.000 0.239 395 N C -1.256 174.334 175.510 0.134 0.000 1.053 395 N CA -0.141 52.987 53.050 0.130 0.000 0.937 395 N CB 0.136 38.671 38.487 0.080 0.000 1.163 395 N HN 0.367 nan 8.380 nan 0.000 0.509 396 I N 2.157 122.804 120.570 0.128 0.000 2.291 396 I HA 0.204 4.367 4.170 -0.011 0.000 0.290 396 I C 0.216 176.394 176.117 0.102 0.000 1.050 396 I CA -0.346 61.035 61.300 0.136 0.000 1.245 396 I CB -0.080 37.995 38.000 0.125 0.000 1.405 396 I HN 0.416 nan 8.210 nan 0.000 0.478 397 S N 8.049 123.809 115.700 0.099 0.000 2.594 397 S HA 0.867 5.330 4.470 -0.011 0.000 0.296 397 S C -0.819 173.798 174.600 0.029 0.000 1.124 397 S CA -0.410 57.770 58.200 -0.033 0.000 1.011 397 S CB 0.946 64.147 63.200 0.001 0.000 1.016 397 S HN 0.415 nan 8.310 nan 0.000 0.485 398 F N 1.247 121.162 119.950 -0.058 0.000 2.817 398 F HA 0.947 5.467 4.527 -0.011 0.000 0.317 398 F C -0.100 175.594 175.800 -0.176 0.000 1.168 398 F CA -0.465 57.412 58.000 -0.205 0.000 0.911 398 F CB 0.751 39.638 39.000 -0.189 0.000 1.337 398 F HN 0.837 nan 8.300 nan 0.000 0.464 399 G N -0.235 108.527 108.800 -0.063 0.000 2.488 399 G HA2 0.578 4.531 3.960 -0.011 0.000 0.301 399 G HA3 0.578 4.531 3.960 -0.011 0.000 0.301 399 G C -2.673 172.056 174.900 -0.285 0.000 1.339 399 G CA -1.003 44.064 45.100 -0.055 0.000 0.803 399 G HN 0.641 nan 8.290 nan 0.000 0.482 400 F N 0.865 120.953 119.950 0.230 0.000 2.507 400 F HA 0.539 5.060 4.527 -0.012 0.000 0.328 400 F C 0.101 175.942 175.800 0.067 0.000 1.136 400 F CA -0.896 57.223 58.000 0.198 0.000 0.930 400 F CB 2.532 41.667 39.000 0.224 0.000 1.166 400 F HN 0.361 nan 8.300 nan 0.000 0.436 401 N N 1.854 120.668 118.700 0.191 0.000 2.459 401 N HA 0.366 5.099 4.740 -0.011 0.000 0.288 401 N C -0.173 175.378 175.510 0.068 0.000 1.186 401 N CA -0.336 52.777 53.050 0.105 0.000 0.917 401 N CB 0.833 39.382 38.487 0.103 0.000 1.219 401 N HN 0.592 nan 8.380 nan 0.000 0.525 402 N N 0.134 118.859 118.700 0.041 0.000 2.754 402 N HA -0.190 4.543 4.740 -0.011 0.000 0.248 402 N C -0.986 174.476 175.510 -0.079 0.000 1.093 402 N CA 0.488 53.547 53.050 0.015 0.000 0.699 402 N CB -1.466 37.048 38.487 0.046 0.000 1.016 402 N HN 0.484 nan 8.380 nan 0.000 0.552 403 L N 0.136 121.197 121.223 -0.269 0.000 2.349 403 L HA 0.270 4.604 4.340 -0.011 0.000 0.275 403 L C 0.853 177.475 176.870 -0.414 0.000 1.115 403 L CA -0.300 54.254 54.840 -0.476 0.000 0.820 403 L CB 0.820 42.295 42.059 -0.974 0.000 1.135 403 L HN 0.001 nan 8.230 nan 0.000 0.445 404 K N 2.024 122.342 120.400 -0.137 0.000 2.265 404 K HA 0.194 4.507 4.320 -0.011 0.000 0.267 404 K C -0.765 175.962 176.600 0.211 0.000 0.994 404 K CA -0.561 55.759 56.287 0.055 0.000 0.860 404 K CB 1.121 33.649 32.500 0.046 0.000 1.099 404 K HN 0.438 nan 8.250 nan 0.000 0.448 405 D N 2.731 123.349 120.400 0.363 0.000 2.371 405 D HA -0.019 4.614 4.640 -0.011 0.000 0.256 405 D C 0.869 177.265 176.300 0.160 0.000 1.193 405 D CA 0.279 54.462 54.000 0.306 0.000 0.881 405 D CB 1.043 41.981 40.800 0.232 0.000 1.143 405 D HN 0.602 nan 8.370 nan 0.000 0.473 406 S N 3.112 118.884 115.700 0.120 0.000 2.370 406 S HA -0.288 4.175 4.470 -0.011 0.000 0.226 406 S C 1.615 176.254 174.600 0.065 0.000 1.033 406 S CA 0.999 59.245 58.200 0.077 0.000 1.011 406 S CB -0.312 62.922 63.200 0.057 0.000 0.852 406 S HN 0.690 nan 8.310 nan 0.000 0.457 407 Q N 0.907 120.745 119.800 0.064 0.000 2.137 407 Q HA 0.012 4.346 4.340 -0.011 0.000 0.198 407 Q C 2.508 178.543 176.000 0.059 0.000 0.960 407 Q CA 1.449 57.284 55.803 0.053 0.000 0.847 407 Q CB -0.137 28.627 28.738 0.045 0.000 0.915 407 Q HN 0.859 nan 8.270 nan 0.000 0.448 408 S N -0.834 114.910 115.700 0.074 0.000 2.503 408 S HA 0.284 4.747 4.470 -0.011 0.000 0.217 408 S C 1.385 176.035 174.600 0.084 0.000 0.999 408 S CA 0.364 58.612 58.200 0.080 0.000 0.914 408 S CB 0.563 63.820 63.200 0.095 0.000 0.782 408 S HN 0.355 nan 8.310 nan 0.000 0.520 409 A N 0.732 123.606 122.820 0.090 0.000 2.945 409 A HA -0.193 4.121 4.320 -0.011 0.000 0.263 409 A C 0.124 177.771 177.584 0.106 0.000 1.293 409 A CA 0.893 52.983 52.037 0.088 0.000 0.944 409 A CB -2.660 16.378 19.000 0.063 0.000 1.093 409 A HN 0.594 nan 8.150 nan 0.000 0.786 410 N N 1.319 120.102 118.700 0.137 0.000 2.513 410 N HA 0.156 4.890 4.740 -0.011 0.000 0.268 410 N C 0.006 175.657 175.510 0.235 0.000 1.180 410 N CA -0.060 53.090 53.050 0.167 0.000 0.948 410 N CB 0.273 38.870 38.487 0.184 0.000 1.083 410 N HN 0.639 nan 8.380 nan 0.000 0.455 411 N N 1.645 120.467 118.700 0.203 0.000 2.530 411 N HA 0.077 4.810 4.740 -0.011 0.000 0.273 411 N C -1.030 174.709 175.510 0.383 0.000 1.173 411 N CA 0.113 53.288 53.050 0.208 0.000 0.967 411 N CB 0.609 39.187 38.487 0.150 0.000 1.109 411 N HN 0.497 nan 8.380 nan 0.000 0.453 412 Y N 0.281 120.701 120.300 0.199 0.000 2.728 412 Y HA 0.798 5.341 4.550 -0.012 0.000 0.330 412 Y C -1.549 174.338 175.900 -0.021 0.000 1.234 412 Y CA -1.203 56.988 58.100 0.150 0.000 1.070 412 Y CB 0.689 39.199 38.460 0.082 0.000 1.300 412 Y HN 0.496 nan 8.280 nan 0.000 0.467 413 A N 0.991 123.646 122.820 -0.275 0.000 2.594 413 A HA 0.860 5.173 4.320 -0.011 0.000 0.291 413 A C -2.161 175.370 177.584 -0.088 0.000 1.105 413 A CA -0.979 50.902 52.037 -0.261 0.000 0.694 413 A CB 1.646 20.428 19.000 -0.364 0.000 1.291 413 A HN 0.797 nan 8.150 nan 0.000 0.410 414 L N 0.427 121.708 121.223 0.095 0.000 2.401 414 L HA 0.745 5.078 4.340 -0.011 0.000 0.266 414 L C -0.459 176.503 176.870 0.152 0.000 0.991 414 L CA -0.357 54.600 54.840 0.196 0.000 0.818 414 L CB 2.331 44.626 42.059 0.393 0.000 1.321 414 L HN 0.881 nan 8.230 nan 0.000 0.413 415 Q N 2.645 122.505 119.800 0.100 0.000 2.353 415 Q HA 0.712 5.046 4.340 -0.011 0.000 0.275 415 Q C -2.167 173.808 176.000 -0.041 0.000 1.029 415 Q CA -0.725 55.084 55.803 0.009 0.000 0.848 415 Q CB 3.319 32.060 28.738 0.006 0.000 1.390 415 Q HN 0.535 nan 8.270 nan 0.000 0.401 416 L N 2.357 123.444 121.223 -0.225 0.000 2.505 416 L HA 0.933 5.266 4.340 -0.011 0.000 0.266 416 L C -2.098 174.556 176.870 -0.361 0.000 0.954 416 L CA -0.017 54.666 54.840 -0.261 0.000 0.852 416 L CB 2.136 44.008 42.059 -0.310 0.000 1.282 416 L HN 0.698 nan 8.230 nan 0.000 0.403 417 A N 3.260 126.005 122.820 -0.125 0.000 2.515 417 A HA 0.888 5.201 4.320 -0.011 0.000 0.298 417 A C -1.716 175.918 177.584 0.084 0.000 1.059 417 A CA -0.535 51.478 52.037 -0.041 0.000 0.698 417 A CB 1.516 20.537 19.000 0.034 0.000 1.289 417 A HN 0.648 nan 8.150 nan 0.000 0.404 418 D N 0.407 120.888 120.400 0.135 0.000 2.753 418 D HA 0.441 5.074 4.640 -0.011 0.000 0.224 418 D C -1.049 175.355 176.300 0.174 0.000 1.213 418 D CA -0.052 54.081 54.000 0.222 0.000 0.833 418 D CB 2.392 43.440 40.800 0.414 0.000 1.607 418 D HN 0.413 nan 8.370 nan 0.000 0.463 419 T N 0.783 115.443 114.554 0.178 0.000 2.771 419 T HA 0.434 4.778 4.350 -0.011 0.000 0.291 419 T C 0.013 174.741 174.700 0.047 0.000 0.954 419 T CA -0.394 61.781 62.100 0.124 0.000 1.045 419 T CB 1.014 69.967 68.868 0.143 0.000 0.917 419 T HN 0.027 nan 8.240 nan 0.000 0.484 420 V N 3.908 123.813 119.914 -0.015 0.000 2.483 420 V HA 0.390 4.503 4.120 -0.011 0.000 0.297 420 V C -0.259 175.821 176.094 -0.023 0.000 1.027 420 V CA -0.958 61.255 62.300 -0.146 0.000 0.855 420 V CB 1.723 33.361 31.823 -0.309 0.000 0.995 420 V HN 0.735 nan 8.190 nan 0.000 0.424 421 Q N 4.308 124.087 119.800 -0.035 0.000 2.274 421 Q HA 0.529 4.863 4.340 -0.011 0.000 0.256 421 Q C -0.804 175.200 176.000 0.007 0.000 0.927 421 Q CA -0.014 55.786 55.803 -0.005 0.000 0.939 421 Q CB 1.200 29.933 28.738 -0.009 0.000 1.201 421 Q HN 0.710 nan 8.270 nan 0.000 0.426 422 I N 7.782 128.381 120.570 0.047 0.000 2.337 422 I HA 0.278 4.442 4.170 -0.011 0.000 0.291 422 I C -1.965 174.168 176.117 0.027 0.000 1.046 422 I CA -2.195 59.135 61.300 0.050 0.000 1.324 422 I CB 1.019 39.084 38.000 0.109 0.000 1.409 422 I HN 0.546 nan 8.210 nan 0.000 0.494 423 P HA 0.011 nan 4.420 nan 0.000 0.269 423 P C 0.663 177.975 177.300 0.019 0.000 1.215 423 P CA -0.436 62.672 63.100 0.013 0.000 0.780 423 P CB 0.671 32.377 31.700 0.011 0.000 0.898 424 L N 0.787 122.020 121.223 0.017 0.000 2.079 424 L HA -0.122 4.212 4.340 -0.011 0.000 0.210 424 L C 0.948 177.831 176.870 0.021 0.000 1.081 424 L CA 1.763 56.616 54.840 0.022 0.000 0.752 424 L CB -1.532 40.539 42.059 0.019 0.000 0.896 424 L HN 0.455 nan 8.230 nan 0.000 0.433 425 D N -0.090 120.320 120.400 0.016 0.000 2.343 425 D HA -0.026 4.607 4.640 -0.011 0.000 0.255 425 D C 1.319 177.628 176.300 0.016 0.000 1.187 425 D CA 0.047 54.056 54.000 0.015 0.000 0.875 425 D CB 0.895 41.702 40.800 0.012 0.000 1.136 425 D HN 0.449 nan 8.370 nan 0.000 0.469 426 E N 1.013 121.223 120.200 0.017 0.000 2.347 426 E HA -0.156 4.187 4.350 -0.011 0.000 0.196 426 E C 1.192 177.800 176.600 0.014 0.000 1.008 426 E CA 0.976 57.386 56.400 0.017 0.000 0.852 426 E CB -0.316 29.394 29.700 0.017 0.000 0.783 426 E HN 0.493 nan 8.360 nan 0.000 0.505 427 T N -1.654 112.908 114.554 0.013 0.000 3.088 427 T HA 0.017 4.360 4.350 -0.011 0.000 0.259 427 T C 0.666 175.374 174.700 0.012 0.000 1.122 427 T CA -0.073 62.033 62.100 0.011 0.000 1.095 427 T CB 0.052 68.926 68.868 0.010 0.000 0.930 427 T HN -0.038 nan 8.240 nan 0.000 0.508 428 E N 3.346 123.554 120.200 0.013 0.000 2.259 428 E HA 0.340 4.683 4.350 -0.011 0.000 0.281 428 E C -2.355 174.254 176.600 0.015 0.000 1.027 428 E CA -2.282 54.127 56.400 0.014 0.000 0.838 428 E CB 1.254 30.962 29.700 0.014 0.000 1.066 428 E HN 0.339 nan 8.360 nan 0.000 0.401 429 P HA 0.201 nan 4.420 nan 0.000 0.272 429 P C -2.550 174.758 177.300 0.013 0.000 1.240 429 P CA -1.465 61.646 63.100 0.018 0.000 0.791 429 P CB -0.560 31.159 31.700 0.032 0.000 0.978 430 P HA 0.117 nan 4.420 nan 0.000 0.266 430 P C -0.354 176.927 177.300 -0.031 0.000 1.195 430 P CA 0.429 63.504 63.100 -0.042 0.000 0.768 430 P CB 0.345 31.983 31.700 -0.104 0.000 0.838 431 R N 2.507 122.987 120.500 -0.034 0.000 2.265 431 R HA 0.402 4.736 4.340 -0.011 0.000 0.319 431 R C -0.370 175.922 176.300 -0.014 0.000 1.006 431 R CA -0.556 55.562 56.100 0.029 0.000 0.880 431 R CB 0.442 30.763 30.300 0.034 0.000 1.077 431 R HN 0.370 nan 8.270 nan 0.000 0.454 432 F N 3.104 123.079 119.950 0.042 0.000 2.467 432 F HA 0.088 4.608 4.527 -0.012 0.000 0.362 432 F C 1.435 177.268 175.800 0.055 0.000 1.090 432 F CA -0.066 57.966 58.000 0.054 0.000 1.202 432 F CB 0.691 39.721 39.000 0.051 0.000 1.113 432 F HN 0.414 nan 8.300 nan 0.000 0.541 433 L N 1.421 122.757 121.223 0.188 0.000 2.354 433 L HA 0.053 4.386 4.340 -0.011 0.000 0.212 433 L C 0.962 177.932 176.870 0.167 0.000 1.091 433 L CA 0.360 55.285 54.840 0.142 0.000 0.828 433 L CB -0.396 41.722 42.059 0.098 0.000 0.973 433 L HN 0.571 nan 8.230 nan 0.000 0.461 434 T N -2.556 112.130 114.554 0.219 0.000 2.771 434 T HA 0.267 4.610 4.350 -0.011 0.000 0.291 434 T C 0.447 175.286 174.700 0.231 0.000 0.954 434 T CA -0.562 61.672 62.100 0.225 0.000 1.045 434 T CB 1.448 70.457 68.868 0.235 0.000 0.917 434 T HN 0.056 nan 8.240 nan 0.000 0.484 435 N N 0.903 119.715 118.700 0.186 0.000 2.143 435 N HA 0.043 4.776 4.740 -0.011 0.000 0.229 435 N C -0.606 174.972 175.510 0.113 0.000 1.294 435 N CA -0.316 52.804 53.050 0.116 0.000 0.883 435 N CB 0.484 39.020 38.487 0.081 0.000 1.148 435 N HN 0.746 nan 8.380 nan 0.000 0.511 436 Y N 2.710 123.059 120.300 0.081 0.000 2.712 436 Y HA -0.071 4.473 4.550 -0.010 0.000 0.333 436 Y C 1.242 177.185 175.900 0.072 0.000 1.225 436 Y CA 0.629 58.785 58.100 0.093 0.000 1.499 436 Y CB 0.479 39.021 38.460 0.138 0.000 1.288 436 Y HN -0.137 nan 8.280 nan 0.000 0.575 437 T N 5.668 119.859 114.554 -0.605 0.000 2.946 437 T HA 0.026 4.370 4.350 -0.011 0.000 0.312 437 T C 0.626 175.259 174.700 -0.111 0.000 1.066 437 T CA 0.403 62.302 62.100 -0.335 0.000 1.138 437 T CB 0.098 68.751 68.868 -0.359 0.000 1.014 437 T HN 0.858 nan 8.240 nan 0.000 0.544 438 K N 2.609 122.994 120.400 -0.025 0.000 2.483 438 K HA 0.474 4.787 4.320 -0.011 0.000 0.206 438 K C 0.361 177.043 176.600 0.136 0.000 1.086 438 K CA -0.540 55.799 56.287 0.087 0.000 1.052 438 K CB 0.479 33.030 32.500 0.085 0.000 0.904 438 K HN 0.487 nan 8.250 nan 0.000 0.557 439 A N 2.293 125.137 122.820 0.040 0.000 2.477 439 A HA 0.094 4.408 4.320 -0.011 0.000 0.246 439 A C 1.150 178.773 177.584 0.065 0.000 1.078 439 A CA -0.241 51.830 52.037 0.056 0.000 0.770 439 A CB 0.714 19.709 19.000 -0.009 0.000 1.011 439 A HN 0.415 nan 8.150 nan 0.000 0.494 440 K N 1.839 122.323 120.400 0.140 0.000 2.044 440 K HA -0.200 4.113 4.320 -0.011 0.000 0.210 440 K C 2.099 178.663 176.600 -0.061 0.000 1.049 440 K CA 2.180 58.500 56.287 0.055 0.000 0.927 440 K CB -0.190 32.404 32.500 0.157 0.000 0.713 440 K HN 0.894 nan 8.250 nan 0.000 0.443 441 S N 0.203 115.885 115.700 -0.030 0.000 2.440 441 S HA -0.141 4.323 4.470 -0.011 0.000 0.238 441 S C 1.532 176.053 174.600 -0.132 0.000 1.010 441 S CA 0.952 59.117 58.200 -0.059 0.000 0.972 441 S CB -0.092 63.090 63.200 -0.031 0.000 0.774 441 S HN 0.385 nan 8.310 nan 0.000 0.501 442 Q N 0.244 119.967 119.800 -0.128 0.000 2.319 442 Q HA 0.289 4.622 4.340 -0.011 0.000 0.209 442 Q C 1.300 177.214 176.000 -0.145 0.000 0.884 442 Q CA 0.329 56.050 55.803 -0.136 0.000 0.938 442 Q CB 0.241 28.928 28.738 -0.084 0.000 1.098 442 Q HN 0.865 nan 8.270 nan 0.000 0.517 443 I N -3.847 116.611 120.570 -0.186 0.000 4.082 443 I HA 0.272 4.436 4.170 -0.011 0.000 0.337 443 I C 0.145 176.091 176.117 -0.284 0.000 1.352 443 I CA -0.358 60.908 61.300 -0.057 0.000 1.097 443 I CB 0.809 38.723 38.000 -0.143 0.000 1.048 443 I HN -0.302 nan 8.210 nan 0.000 0.393 444 S N 1.138 116.494 115.700 -0.574 0.000 2.489 444 S HA 0.746 5.209 4.470 -0.011 0.000 0.291 444 S C -0.813 173.170 174.600 -1.027 0.000 1.151 444 S CA -0.145 57.702 58.200 -0.588 0.000 1.082 444 S CB 0.750 63.759 63.200 -0.318 0.000 1.019 444 S HN 0.183 nan 8.310 nan 0.000 0.492 445 F N 1.350 120.998 119.950 -0.504 0.000 2.599 445 F HA 0.556 5.077 4.527 -0.011 0.000 0.311 445 F C -0.966 174.304 175.800 -0.882 0.000 1.076 445 F CA -0.936 56.761 58.000 -0.504 0.000 0.937 445 F CB 1.410 40.328 39.000 -0.137 0.000 1.282 445 F HN 0.440 nan 8.300 nan 0.000 0.460 446 Y N 1.701 121.871 120.300 -0.216 0.000 2.373 446 Y HA 0.661 5.205 4.550 -0.010 0.000 0.336 446 Y C -1.002 174.604 175.900 -0.490 0.000 0.979 446 Y CA -1.084 56.893 58.100 -0.205 0.000 1.080 446 Y CB 1.583 39.964 38.460 -0.131 0.000 1.190 446 Y HN 0.400 nan 8.280 nan 0.000 0.446 447 F N 0.000 120.036 119.950 0.143 0.000 2.286 447 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 447 F CA 0.000 58.046 58.000 0.077 0.000 1.383 447 F CB 0.000 39.011 39.000 0.018 0.000 1.145 447 F HN 0.000 nan 8.300 nan 0.000 0.574