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 1epp_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.688 174.600 0.147 0.000 1.055 -2 S CA 0.000 58.252 58.200 0.086 0.000 1.107 -2 S CB 0.000 63.242 63.200 0.070 0.000 0.593 -1 T N -1.491 113.159 114.554 0.159 0.000 2.841 -1 T HA 0.933 5.269 4.350 -0.024 0.000 0.296 -1 T C -0.032 174.849 174.700 0.303 0.000 1.166 -1 T CA -0.412 61.858 62.100 0.284 0.000 1.007 -1 T CB 1.225 70.234 68.868 0.236 0.000 1.253 -1 T HN 1.970 nan 8.240 nan 0.000 0.511 0 G N -0.516 108.565 108.800 0.469 0.000 2.696 0 G HA2 0.610 4.556 3.960 -0.024 0.000 0.295 0 G HA3 0.610 4.556 3.960 -0.024 0.000 0.295 0 G C -1.512 173.716 174.900 0.546 0.000 1.398 0 G CA -0.715 44.634 45.100 0.415 0.000 0.920 0 G HN 0.897 nan 8.290 nan 0.000 0.492 1 S N -0.766 115.175 115.700 0.402 0.000 2.619 1 S HA 0.798 5.254 4.470 -0.024 0.000 0.280 1 S C -0.438 174.316 174.600 0.257 0.000 1.150 1 S CA -0.036 58.393 58.200 0.382 0.000 0.978 1 S CB 1.179 64.597 63.200 0.363 0.000 1.041 1 S HN 1.733 nan 8.310 nan 0.000 0.485 2 A N 3.444 126.406 122.820 0.238 0.000 2.393 2 A HA 0.771 5.076 4.320 -0.024 0.000 0.306 2 A C -0.159 177.481 177.584 0.092 0.000 1.050 2 A CA -0.630 51.488 52.037 0.135 0.000 0.724 2 A CB 1.472 20.535 19.000 0.105 0.000 1.248 2 A HN 0.645 nan 8.150 nan 0.000 0.424 3 T N 1.693 116.274 114.554 0.045 0.000 2.856 3 T HA 0.519 4.854 4.350 -0.024 0.000 0.292 3 T C 0.238 174.941 174.700 0.005 0.000 0.980 3 T CA 0.279 62.396 62.100 0.028 0.000 1.091 3 T CB 0.977 69.860 68.868 0.025 0.000 0.936 3 T HN 0.748 nan 8.240 nan 0.000 0.503 4 T N 2.124 116.686 114.554 0.014 0.000 2.885 4 T HA 0.689 5.025 4.350 -0.024 0.000 0.285 4 T C -0.533 174.237 174.700 0.116 0.000 1.019 4 T CA -0.685 61.438 62.100 0.039 0.000 1.010 4 T CB 1.015 69.934 68.868 0.086 0.000 1.022 4 T HN 0.756 nan 8.240 nan 0.000 0.466 5 T N 2.651 117.283 114.554 0.130 0.000 2.876 5 T HA 0.731 5.067 4.350 -0.024 0.000 0.289 5 T C -3.088 171.627 174.700 0.025 0.000 1.014 5 T CA -2.100 60.065 62.100 0.108 0.000 0.986 5 T CB 1.647 70.530 68.868 0.024 0.000 1.021 5 T HN 0.378 nan 8.240 nan 0.000 0.458 6 P HA 0.250 nan 4.420 nan 0.000 0.271 6 P C 1.167 178.336 177.300 -0.217 0.000 1.216 6 P CA -0.727 62.098 63.100 -0.457 0.000 0.776 6 P CB 0.496 31.917 31.700 -0.466 0.000 0.881 7 I N -0.887 119.558 120.570 -0.208 0.000 3.428 7 I HA 0.085 4.240 4.170 -0.024 0.000 0.286 7 I C -0.202 175.856 176.117 -0.097 0.000 1.287 7 I CA 0.416 61.651 61.300 -0.108 0.000 1.396 7 I CB -0.494 37.464 38.000 -0.071 0.000 1.062 7 I HN 0.192 nan 8.210 nan 0.000 0.471 8 D N -0.431 119.896 120.400 -0.123 0.000 2.768 8 D HA 0.117 4.742 4.640 -0.024 0.000 0.327 8 D C 0.409 176.628 176.300 -0.135 0.000 1.302 8 D CA -0.020 53.915 54.000 -0.109 0.000 0.897 8 D CB 0.676 41.424 40.800 -0.086 0.000 1.420 8 D HN -0.083 nan 8.370 nan 0.000 0.494 9 S N -1.101 114.508 115.700 -0.151 0.000 2.603 9 S HA 0.087 4.543 4.470 -0.024 0.000 0.220 9 S C 1.111 175.554 174.600 -0.260 0.000 0.967 9 S CA -0.087 57.983 58.200 -0.216 0.000 0.920 9 S CB -0.522 62.541 63.200 -0.229 0.000 0.773 9 S HN 0.481 nan 8.310 nan 0.000 0.529 10 L N 0.740 121.831 121.223 -0.220 0.000 2.728 10 L HA 0.264 4.589 4.340 -0.024 0.000 0.238 10 L C -0.335 176.408 176.870 -0.212 0.000 1.143 10 L CA -0.097 54.541 54.840 -0.336 0.000 0.937 10 L CB -0.394 41.381 42.059 -0.473 0.000 1.225 10 L HN 0.126 nan 8.230 nan 0.000 0.507 11 D N 0.705 121.048 120.400 -0.094 0.000 2.708 11 D HA -0.221 4.405 4.640 -0.024 0.000 0.236 11 D C 0.872 177.202 176.300 0.051 0.000 1.146 11 D CA 0.748 54.670 54.000 -0.131 0.000 0.662 11 D CB -0.678 40.120 40.800 -0.002 0.000 1.059 11 D HN 0.318 nan 8.370 nan 0.000 0.428 12 D N -0.728 119.723 120.400 0.085 0.000 2.178 12 D HA 0.036 4.662 4.640 -0.024 0.000 0.201 12 D C 1.016 177.387 176.300 0.119 0.000 0.980 12 D CA 1.735 55.870 54.000 0.226 0.000 0.842 12 D CB 0.331 41.220 40.800 0.147 0.000 0.948 12 D HN 0.550 nan 8.370 nan 0.000 0.472 13 A N -0.984 121.815 122.820 -0.035 0.000 2.586 13 A HA 0.538 4.843 4.320 -0.024 0.000 0.291 13 A C -1.907 175.554 177.584 -0.206 0.000 1.062 13 A CA -0.699 51.345 52.037 0.012 0.000 0.666 13 A CB 0.751 19.799 19.000 0.079 0.000 1.281 13 A HN -0.009 nan 8.150 nan 0.000 0.421 14 Y N -0.138 120.206 120.300 0.073 0.000 2.485 14 Y HA 0.707 5.242 4.550 -0.025 0.000 0.345 14 Y C 0.353 176.254 175.900 0.002 0.000 0.998 14 Y CA -0.550 57.574 58.100 0.040 0.000 1.059 14 Y CB 1.957 40.462 38.460 0.076 0.000 1.234 14 Y HN 0.745 nan 8.280 nan 0.000 0.461 15 I N -0.912 119.706 120.570 0.079 0.000 2.740 15 I HA 0.859 5.014 4.170 -0.024 0.000 0.303 15 I C -0.942 175.100 176.117 -0.125 0.000 1.044 15 I CA -0.789 60.492 61.300 -0.032 0.000 1.064 15 I CB 2.459 40.433 38.000 -0.043 0.000 1.249 15 I HN 0.422 nan 8.210 nan 0.000 0.433 16 T N 3.625 117.999 114.554 -0.301 0.000 2.886 16 T HA 0.509 4.845 4.350 -0.024 0.000 0.292 16 T C -2.803 171.732 174.700 -0.275 0.000 1.012 16 T CA -1.263 60.584 62.100 -0.422 0.000 0.982 16 T CB 1.910 70.135 68.868 -1.073 0.000 1.018 16 T HN 0.460 nan 8.240 nan 0.000 0.451 17 P HA 0.463 nan 4.420 nan 0.000 0.279 17 P C -1.076 176.171 177.300 -0.088 0.000 1.239 17 P CA -0.440 62.599 63.100 -0.101 0.000 0.789 17 P CB 0.797 32.459 31.700 -0.064 0.000 0.933 18 V N 3.654 123.521 119.914 -0.077 0.000 2.638 18 V HA 0.259 4.365 4.120 -0.024 0.000 0.306 18 V C -0.204 175.836 176.094 -0.090 0.000 1.052 18 V CA -0.629 61.612 62.300 -0.097 0.000 0.885 18 V CB 1.966 33.711 31.823 -0.129 0.000 0.999 18 V HN 0.367 nan 8.190 nan 0.000 0.424 19 Q N 3.723 123.473 119.800 -0.083 0.000 2.331 19 Q HA 0.660 4.986 4.340 -0.024 0.000 0.257 19 Q C -0.916 175.045 176.000 -0.064 0.000 0.957 19 Q CA 0.266 56.039 55.803 -0.050 0.000 0.923 19 Q CB 1.496 30.221 28.738 -0.023 0.000 1.212 19 Q HN 0.645 nan 8.270 nan 0.000 0.443 20 I N 2.057 122.593 120.570 -0.058 0.000 2.433 20 I HA 0.749 4.905 4.170 -0.024 0.000 0.292 20 I C 0.581 176.719 176.117 0.035 0.000 1.001 20 I CA -0.419 60.832 61.300 -0.081 0.000 1.119 20 I CB 1.791 39.634 38.000 -0.262 0.000 1.289 20 I HN 0.707 nan 8.210 nan 0.000 0.438 21 G N 4.201 113.039 108.800 0.064 0.000 2.698 21 G HA2 -0.114 3.832 3.960 -0.024 0.000 0.225 21 G HA3 -0.114 3.832 3.960 -0.024 0.000 0.225 21 G C -0.627 174.316 174.900 0.073 0.000 1.345 21 G CA -0.715 44.459 45.100 0.124 0.000 0.871 21 G HN 0.620 nan 8.290 nan 0.000 0.540 22 T N 2.812 117.403 114.554 0.063 0.000 3.031 22 T HA 0.629 4.965 4.350 -0.024 0.000 0.305 22 T C -2.649 172.070 174.700 0.031 0.000 0.985 22 T CA -0.462 61.662 62.100 0.041 0.000 1.008 22 T CB 2.602 71.493 68.868 0.037 0.000 1.005 22 T HN 0.628 nan 8.240 nan 0.000 0.444 23 P HA 0.316 nan 4.420 nan 0.000 0.270 23 P C -0.349 176.969 177.300 0.031 0.000 1.223 23 P CA -0.517 62.596 63.100 0.023 0.000 0.785 23 P CB 0.356 32.066 31.700 0.016 0.000 0.923 24 A N 2.470 125.307 122.820 0.028 0.000 2.548 24 A HA 0.016 4.322 4.320 -0.024 0.000 0.247 24 A C 0.219 177.822 177.584 0.031 0.000 1.067 24 A CA 0.246 52.300 52.037 0.028 0.000 0.757 24 A CB -0.691 18.319 19.000 0.016 0.000 0.996 24 A HN 0.501 nan 8.150 nan 0.000 0.504 25 Q N 1.970 121.798 119.800 0.047 0.000 2.400 25 Q HA 0.315 4.641 4.340 -0.024 0.000 0.255 25 Q C -0.690 175.326 176.000 0.027 0.000 1.008 25 Q CA -0.189 55.648 55.803 0.057 0.000 0.841 25 Q CB 1.449 30.264 28.738 0.129 0.000 1.220 25 Q HN 0.724 nan 8.270 nan 0.000 0.474 26 T N 3.394 117.954 114.554 0.009 0.000 2.771 26 T HA 0.446 4.782 4.350 -0.024 0.000 0.291 26 T C -0.490 174.199 174.700 -0.019 0.000 0.954 26 T CA -0.327 61.765 62.100 -0.015 0.000 1.045 26 T CB 0.417 69.275 68.868 -0.016 0.000 0.917 26 T HN 0.227 nan 8.240 nan 0.000 0.484 27 L N 3.580 124.780 121.223 -0.039 0.000 2.341 27 L HA 0.449 4.774 4.340 -0.024 0.000 0.267 27 L C 0.101 176.933 176.870 -0.064 0.000 1.009 27 L CA -0.522 54.291 54.840 -0.045 0.000 0.819 27 L CB 1.854 43.883 42.059 -0.050 0.000 1.323 27 L HN 0.575 nan 8.230 nan 0.000 0.425 28 N N 2.237 120.896 118.700 -0.067 0.000 2.457 28 N HA 0.604 5.330 4.740 -0.024 0.000 0.250 28 N C -1.281 174.179 175.510 -0.083 0.000 0.982 28 N CA -0.416 52.588 53.050 -0.076 0.000 0.941 28 N CB 0.799 39.245 38.487 -0.069 0.000 1.120 28 N HN 0.325 nan 8.380 nan 0.000 0.505 29 L N 0.402 121.581 121.223 -0.074 0.000 2.334 29 L HA 0.465 4.791 4.340 -0.024 0.000 0.270 29 L C -0.027 176.844 176.870 0.002 0.000 1.018 29 L CA -1.031 53.769 54.840 -0.066 0.000 0.811 29 L CB 1.144 43.175 42.059 -0.047 0.000 1.271 29 L HN 0.380 nan 8.230 nan 0.000 0.443 30 D N 1.289 121.686 120.400 -0.004 0.000 2.411 30 D HA 0.169 4.795 4.640 -0.024 0.000 0.225 30 D C -0.681 175.704 176.300 0.142 0.000 1.156 30 D CA -0.355 53.680 54.000 0.058 0.000 0.874 30 D CB 0.276 41.091 40.800 0.025 0.000 1.034 30 D HN 0.048 nan 8.370 nan 0.000 0.502 31 F N 2.636 122.464 119.950 -0.204 0.000 2.506 31 F HA 0.118 4.630 4.527 -0.024 0.000 0.369 31 F C 0.909 176.599 175.800 -0.184 0.000 1.114 31 F CA -0.483 57.307 58.000 -0.350 0.000 1.121 31 F CB 0.165 38.689 39.000 -0.793 0.000 1.104 31 F HN 0.240 nan 8.300 nan 0.000 0.564 32 D N 2.304 122.692 120.400 -0.020 0.000 2.472 32 D HA 0.118 4.744 4.640 -0.024 0.000 0.234 32 D C 1.042 177.379 176.300 0.061 0.000 1.088 32 D CA -0.243 53.790 54.000 0.055 0.000 0.882 32 D CB 0.814 41.664 40.800 0.084 0.000 1.037 32 D HN 0.513 nan 8.370 nan 0.000 0.520 33 T N -0.154 114.448 114.554 0.081 0.000 3.163 33 T HA 0.078 4.414 4.350 -0.024 0.000 0.260 33 T C 1.474 176.404 174.700 0.384 0.000 1.156 33 T CA 0.295 62.479 62.100 0.140 0.000 1.072 33 T CB 0.114 68.944 68.868 -0.064 0.000 0.937 33 T HN 0.297 nan 8.240 nan 0.000 0.528 34 G N 0.721 109.736 108.800 0.359 0.000 3.337 34 G HA2 0.445 4.391 3.960 -0.024 0.000 0.246 34 G HA3 0.445 4.391 3.960 -0.024 0.000 0.246 34 G C 0.221 175.447 174.900 0.544 0.000 1.131 34 G CA 0.078 45.480 45.100 0.503 0.000 0.773 34 G HN 0.779 nan 8.290 nan 0.000 0.544 35 S N -1.679 114.256 115.700 0.391 0.000 2.625 35 S HA 0.632 5.088 4.470 -0.024 0.000 0.271 35 S C -0.240 174.474 174.600 0.189 0.000 1.161 35 S CA -0.329 58.061 58.200 0.317 0.000 0.820 35 S CB 1.817 65.283 63.200 0.444 0.000 1.137 35 S HN 0.013 nan 8.310 nan 0.000 0.470 36 S N 0.225 116.005 115.700 0.133 0.000 2.941 36 S HA 0.401 4.857 4.470 -0.024 0.000 0.251 36 S C -1.494 173.125 174.600 0.032 0.000 1.029 36 S CA -0.510 57.730 58.200 0.066 0.000 1.062 36 S CB -0.225 63.009 63.200 0.056 0.000 0.977 36 S HN 0.706 nan 8.310 nan 0.000 0.552 37 D N 1.714 122.143 120.400 0.048 0.000 2.391 37 D HA 0.403 5.029 4.640 -0.024 0.000 0.245 37 D C -0.972 175.294 176.300 -0.056 0.000 1.069 37 D CA -0.303 53.694 54.000 -0.005 0.000 0.831 37 D CB 1.601 42.432 40.800 0.052 0.000 1.204 37 D HN 0.129 nan 8.370 nan 0.000 0.503 38 L N 5.187 126.319 121.223 -0.153 0.000 2.264 38 L HA 0.518 4.844 4.340 -0.024 0.000 0.287 38 L C -1.121 175.610 176.870 -0.232 0.000 1.039 38 L CA -0.457 54.247 54.840 -0.226 0.000 0.829 38 L CB 0.052 41.980 42.059 -0.218 0.000 1.211 38 L HN 0.494 nan 8.230 nan 0.000 0.427 39 W N 5.589 126.687 121.300 -0.337 0.000 3.031 39 W HA 0.752 5.398 4.660 -0.023 0.000 0.337 39 W C -1.861 174.537 176.519 -0.202 0.000 1.187 39 W CA -0.953 56.153 57.345 -0.399 0.000 1.166 39 W CB 1.085 30.124 29.460 -0.703 0.000 1.437 39 W HN 0.289 nan 8.180 nan 0.000 0.551 40 V N -1.291 118.760 119.914 0.229 0.000 3.159 40 V HA 0.613 4.719 4.120 -0.024 0.000 0.308 40 V C -0.976 175.370 176.094 0.419 0.000 1.190 40 V CA -1.263 61.108 62.300 0.117 0.000 1.037 40 V CB 1.948 33.782 31.823 0.018 0.000 1.060 40 V HN 0.541 nan 8.190 nan 0.000 0.437 41 F N 1.910 122.001 119.950 0.235 0.000 2.450 41 F HA 0.715 5.228 4.527 -0.024 0.000 0.339 41 F C 1.098 177.033 175.800 0.226 0.000 1.146 41 F CA 1.381 59.547 58.000 0.277 0.000 1.267 41 F CB 1.585 40.694 39.000 0.181 0.000 1.178 41 F HN 1.041 nan 8.300 nan 0.000 0.585 42 S N -1.085 114.832 115.700 0.361 0.000 2.727 42 S HA 0.249 4.705 4.470 -0.024 0.000 0.278 42 S C 0.494 175.186 174.600 0.154 0.000 1.186 42 S CA -0.213 58.138 58.200 0.251 0.000 0.836 42 S CB 0.780 64.126 63.200 0.242 0.000 1.186 42 S HN 0.604 nan 8.310 nan 0.000 0.499 43 S N 0.197 115.930 115.700 0.054 0.000 2.440 43 S HA -0.156 4.300 4.470 -0.024 0.000 0.240 43 S C 1.024 175.652 174.600 0.046 0.000 1.014 43 S CA 1.503 59.714 58.200 0.018 0.000 0.980 43 S CB -0.854 62.313 63.200 -0.055 0.000 0.775 43 S HN 0.729 nan 8.310 nan 0.000 0.499 44 E N 0.964 121.207 120.200 0.072 0.000 2.442 44 E HA 0.059 4.394 4.350 -0.024 0.000 0.195 44 E C -0.045 176.603 176.600 0.080 0.000 1.030 44 E CA 0.324 56.773 56.400 0.082 0.000 0.869 44 E CB 0.002 29.776 29.700 0.123 0.000 0.857 44 E HN 0.484 nan 8.360 nan 0.000 0.505 45 T N 1.848 116.465 114.554 0.105 0.000 2.907 45 T HA 0.064 4.400 4.350 -0.024 0.000 0.298 45 T C 0.245 174.995 174.700 0.085 0.000 1.017 45 T CA -0.126 62.027 62.100 0.088 0.000 1.118 45 T CB 1.220 70.178 68.868 0.151 0.000 0.948 45 T HN -0.094 nan 8.240 nan 0.000 0.531 46 T N 3.403 117.990 114.554 0.055 0.000 2.822 46 T HA 0.124 4.460 4.350 -0.024 0.000 0.288 46 T C 1.697 176.444 174.700 0.079 0.000 0.991 46 T CA 0.096 62.226 62.100 0.050 0.000 1.176 46 T CB 0.294 69.181 68.868 0.031 0.000 0.951 46 T HN 0.730 nan 8.240 nan 0.000 0.526 47 A N 4.075 126.937 122.820 0.069 0.000 1.903 47 A HA -0.167 4.139 4.320 -0.024 0.000 0.219 47 A C 2.424 180.057 177.584 0.083 0.000 1.191 47 A CA 2.200 54.283 52.037 0.076 0.000 0.638 47 A CB -0.926 18.107 19.000 0.055 0.000 0.823 47 A HN 0.901 nan 8.150 nan 0.000 0.451 48 S N -0.700 115.041 115.700 0.068 0.000 2.603 48 S HA 0.002 4.458 4.470 -0.024 0.000 0.229 48 S C 1.092 175.745 174.600 0.089 0.000 0.972 48 S CA 1.050 59.289 58.200 0.066 0.000 0.935 48 S CB -0.201 63.028 63.200 0.047 0.000 0.769 48 S HN 0.683 nan 8.310 nan 0.000 0.536 49 E N 0.618 120.890 120.200 0.119 0.000 2.472 49 E HA 0.152 4.488 4.350 -0.024 0.000 0.196 49 E C -0.659 176.113 176.600 0.287 0.000 1.033 49 E CA -0.087 56.414 56.400 0.169 0.000 0.886 49 E CB 0.703 30.487 29.700 0.140 0.000 0.944 49 E HN 0.384 nan 8.360 nan 0.000 0.492 50 V N 1.973 122.032 119.914 0.242 0.000 2.348 50 V HA 0.112 4.218 4.120 -0.024 0.000 0.270 50 V C 0.123 176.279 176.094 0.102 0.000 1.037 50 V CA -0.351 62.087 62.300 0.231 0.000 0.872 50 V CB 1.046 33.005 31.823 0.226 0.000 1.002 50 V HN -0.003 nan 8.190 nan 0.000 0.464 51 D N 4.418 124.837 120.400 0.033 0.000 2.583 51 D HA 0.326 4.952 4.640 -0.024 0.000 0.256 51 D C 1.614 177.881 176.300 -0.056 0.000 1.215 51 D CA 0.744 54.742 54.000 -0.004 0.000 1.140 51 D CB 0.313 41.107 40.800 -0.010 0.000 1.111 51 D HN 0.542 nan 8.370 nan 0.000 0.437 52 G N -0.235 108.518 108.800 -0.079 0.000 3.518 52 G HA2 0.121 4.066 3.960 -0.024 0.000 0.273 52 G HA3 0.121 4.066 3.960 -0.024 0.000 0.273 52 G C -0.059 174.757 174.900 -0.142 0.000 1.199 52 G CA -0.084 44.967 45.100 -0.082 0.000 0.899 52 G HN 0.119 nan 8.290 nan 0.000 0.533 53 Q N 0.412 120.056 119.800 -0.261 0.000 2.474 53 Q HA 0.314 4.640 4.340 -0.024 0.000 0.256 53 Q C 0.403 176.282 176.000 -0.203 0.000 1.048 53 Q CA 0.627 56.211 55.803 -0.364 0.000 0.922 53 Q CB 0.525 28.708 28.738 -0.925 0.000 1.288 53 Q HN 0.103 nan 8.270 nan 0.000 0.484 54 T N 2.296 116.771 114.554 -0.132 0.000 2.817 54 T HA 0.534 4.869 4.350 -0.024 0.000 0.293 54 T C 0.070 174.783 174.700 0.023 0.000 0.964 54 T CA -0.518 61.558 62.100 -0.040 0.000 1.085 54 T CB 0.024 68.874 68.868 -0.029 0.000 0.921 54 T HN 0.462 nan 8.240 nan 0.000 0.502 55 I N 0.193 120.803 120.570 0.066 0.000 2.707 55 I HA 0.668 4.824 4.170 -0.024 0.000 0.309 55 I C -0.732 175.489 176.117 0.172 0.000 1.001 55 I CA -1.493 59.899 61.300 0.153 0.000 1.129 55 I CB 1.061 39.151 38.000 0.150 0.000 1.308 55 I HN 0.437 nan 8.210 nan 0.000 0.466 56 Y N 2.509 122.842 120.300 0.056 0.000 2.313 56 Y HA 0.517 5.053 4.550 -0.023 0.000 0.332 56 Y C -0.516 175.371 175.900 -0.022 0.000 1.071 56 Y CA -0.679 57.422 58.100 0.003 0.000 1.169 56 Y CB 1.379 39.838 38.460 -0.002 0.000 1.192 56 Y HN 0.657 nan 8.280 nan 0.000 0.487 57 T N 10.007 124.325 114.554 -0.394 0.000 2.947 57 T HA 0.205 4.541 4.350 -0.024 0.000 0.337 57 T C -1.947 172.281 174.700 -0.786 0.000 1.139 57 T CA -1.286 60.537 62.100 -0.462 0.000 0.992 57 T CB 1.107 69.850 68.868 -0.209 0.000 1.043 57 T HN 0.511 nan 8.240 nan 0.000 0.498 58 P HA -0.162 nan 4.420 nan 0.000 0.217 58 P C 1.723 178.747 177.300 -0.459 0.000 1.148 58 P CA 1.015 63.512 63.100 -1.006 0.000 0.828 58 P CB 0.054 30.950 31.700 -1.339 0.000 0.783 59 S N -1.339 114.174 115.700 -0.312 0.000 2.507 59 S HA -0.041 4.415 4.470 -0.024 0.000 0.235 59 S C 1.614 176.146 174.600 -0.112 0.000 0.988 59 S CA 0.740 58.851 58.200 -0.148 0.000 0.944 59 S CB -0.664 62.480 63.200 -0.093 0.000 0.762 59 S HN 0.014 nan 8.310 nan 0.000 0.526 60 K N 1.374 121.686 120.400 -0.147 0.000 2.358 60 K HA 0.307 4.613 4.320 -0.024 0.000 0.197 60 K C 0.235 176.801 176.600 -0.057 0.000 1.025 60 K CA 0.057 56.294 56.287 -0.083 0.000 1.104 60 K CB 0.637 33.092 32.500 -0.074 0.000 0.855 60 K HN 0.390 nan 8.250 nan 0.000 0.531 61 S N 1.174 116.829 115.700 -0.075 0.000 2.437 61 S HA 0.118 4.574 4.470 -0.024 0.000 0.305 61 S C 0.571 175.178 174.600 0.012 0.000 1.109 61 S CA -0.555 57.641 58.200 -0.006 0.000 1.099 61 S CB 0.987 64.211 63.200 0.041 0.000 1.004 61 S HN 0.289 nan 8.310 nan 0.000 0.475 62 T N 2.867 117.435 114.554 0.023 0.000 3.802 62 T HA 0.485 4.820 4.350 -0.024 0.000 0.243 62 T C 0.748 175.474 174.700 0.043 0.000 0.934 62 T CA 0.162 62.278 62.100 0.028 0.000 0.931 62 T CB -1.715 67.167 68.868 0.023 0.000 1.167 62 T HN 1.733 nan 8.240 nan 0.000 0.655 63 A N 0.610 123.498 122.820 0.115 0.000 2.443 63 A HA -0.054 4.252 4.320 -0.024 0.000 0.685 63 A C -0.023 177.688 177.584 0.212 0.000 0.261 63 A CA 0.216 52.366 52.037 0.187 0.000 0.268 63 A CB -0.641 18.459 19.000 0.165 0.000 3.947 63 A HN 0.694 nan 8.150 nan 0.000 0.548 64 K N 0.558 121.118 120.400 0.267 0.000 2.507 64 K HA 0.516 4.821 4.320 -0.024 0.000 0.251 64 K C -0.913 175.765 176.600 0.130 0.000 0.943 64 K CA -0.953 55.438 56.287 0.172 0.000 0.794 64 K CB 1.952 34.507 32.500 0.091 0.000 1.188 64 K HN 0.736 nan 8.250 nan 0.000 0.428 65 L N 3.351 124.556 121.223 -0.029 0.000 2.426 65 L HA 0.208 4.534 4.340 -0.024 0.000 0.271 65 L C -0.752 175.990 176.870 -0.213 0.000 1.169 65 L CA -0.159 54.425 54.840 -0.425 0.000 0.836 65 L CB 0.396 42.269 42.059 -0.309 0.000 1.112 65 L HN 0.494 nan 8.230 nan 0.000 0.465 66 L N 4.642 125.726 121.223 -0.231 0.000 2.287 66 L HA 0.381 4.707 4.340 -0.024 0.000 0.280 66 L C 0.060 176.872 176.870 -0.096 0.000 1.055 66 L CA 0.214 54.991 54.840 -0.105 0.000 0.863 66 L CB 0.290 42.313 42.059 -0.060 0.000 1.245 66 L HN 0.750 nan 8.230 nan 0.000 0.432 67 S N 3.852 119.507 115.700 -0.075 0.000 2.784 67 S HA 0.246 4.702 4.470 -0.024 0.000 0.322 67 S C 1.387 175.964 174.600 -0.039 0.000 1.234 67 S CA 0.696 58.862 58.200 -0.056 0.000 1.064 67 S CB -0.183 62.995 63.200 -0.038 0.000 0.787 67 S HN 1.154 nan 8.310 nan 0.000 0.506 68 G N 1.858 110.636 108.800 -0.036 0.000 2.189 68 G HA2 -0.188 3.758 3.960 -0.024 0.000 0.267 68 G HA3 -0.188 3.758 3.960 -0.024 0.000 0.267 68 G C 0.165 175.059 174.900 -0.011 0.000 0.975 68 G CA 0.065 45.152 45.100 -0.022 0.000 0.644 68 G HN 1.312 nan 8.290 nan 0.000 0.537 69 A N 0.204 123.020 122.820 -0.006 0.000 2.309 69 A HA 0.870 5.176 4.320 -0.024 0.000 0.298 69 A C 0.554 178.174 177.584 0.060 0.000 1.165 69 A CA 0.960 53.013 52.037 0.026 0.000 0.821 69 A CB 0.863 19.880 19.000 0.028 0.000 1.102 69 A HN 1.682 nan 8.150 nan 0.000 0.500 70 T N -0.478 114.124 114.554 0.079 0.000 2.865 70 T HA 0.835 5.171 4.350 -0.024 0.000 0.294 70 T C -0.683 174.126 174.700 0.182 0.000 1.119 70 T CA -0.706 61.445 62.100 0.086 0.000 1.007 70 T CB 1.550 70.403 68.868 -0.024 0.000 1.225 70 T HN 1.305 nan 8.240 nan 0.000 0.515 71 W N -0.433 120.841 121.300 -0.042 0.000 3.031 71 W HA 0.804 5.450 4.660 -0.024 0.000 0.337 71 W C -1.545 174.922 176.519 -0.087 0.000 1.187 71 W CA -1.397 55.916 57.345 -0.053 0.000 1.166 71 W CB 1.031 30.466 29.460 -0.041 0.000 1.437 71 W HN 0.964 nan 8.180 nan 0.000 0.551 72 S N 2.130 117.830 115.700 -0.000 0.000 2.626 72 S HA 0.601 5.057 4.470 -0.024 0.000 0.275 72 S C -1.849 172.745 174.600 -0.009 0.000 1.175 72 S CA -0.472 57.632 58.200 -0.160 0.000 0.982 72 S CB 0.824 63.911 63.200 -0.188 0.000 1.093 72 S HN 0.568 nan 8.310 nan 0.000 0.472 73 I N 4.028 124.574 120.570 -0.039 0.000 2.769 73 I HA 0.745 4.901 4.170 -0.024 0.000 0.298 73 I C -0.826 175.170 176.117 -0.201 0.000 1.128 73 I CA -0.346 60.892 61.300 -0.103 0.000 1.031 73 I CB 2.265 40.207 38.000 -0.096 0.000 1.235 73 I HN 0.740 nan 8.210 nan 0.000 0.423 74 S N 4.792 120.349 115.700 -0.237 0.000 2.521 74 S HA 0.635 5.091 4.470 -0.024 0.000 0.295 74 S C -1.174 173.296 174.600 -0.218 0.000 1.098 74 S CA -0.615 57.496 58.200 -0.148 0.000 0.999 74 S CB 1.291 64.469 63.200 -0.035 0.000 1.034 74 S HN 0.482 nan 8.310 nan 0.000 0.483 75 Y N 1.000 121.402 120.300 0.170 0.000 2.519 75 Y HA 0.606 5.142 4.550 -0.024 0.000 0.324 75 Y C 1.858 177.828 175.900 0.117 0.000 1.214 75 Y CA -0.125 58.086 58.100 0.184 0.000 1.260 75 Y CB 0.666 39.272 38.460 0.243 0.000 1.311 75 Y HN 0.820 nan 8.280 nan 0.000 0.505 76 G N 0.017 108.991 108.800 0.291 0.000 2.469 76 G HA2 -0.283 3.663 3.960 -0.024 0.000 0.220 76 G HA3 -0.283 3.663 3.960 -0.024 0.000 0.220 76 G C 0.690 175.645 174.900 0.091 0.000 1.136 76 G CA 1.303 46.492 45.100 0.149 0.000 0.759 76 G HN 0.766 nan 8.290 nan 0.000 0.562 77 D N -1.134 119.336 120.400 0.116 0.000 2.325 77 D HA 0.303 4.929 4.640 -0.024 0.000 0.225 77 D C 1.664 177.993 176.300 0.049 0.000 1.096 77 D CA 0.523 54.557 54.000 0.056 0.000 0.844 77 D CB -0.364 40.457 40.800 0.035 0.000 0.925 77 D HN 0.444 nan 8.370 nan 0.000 0.513 78 G N 0.012 108.861 108.800 0.082 0.000 2.253 78 G HA2 -0.336 3.610 3.960 -0.024 0.000 0.251 78 G HA3 -0.336 3.610 3.960 -0.024 0.000 0.251 78 G C 0.675 175.621 174.900 0.077 0.000 0.998 78 G CA 0.464 45.601 45.100 0.062 0.000 0.621 78 G HN 0.710 nan 8.290 nan 0.000 0.524 79 S N -0.056 115.697 115.700 0.088 0.000 2.617 79 S HA 0.732 5.188 4.470 -0.024 0.000 0.255 79 S C 0.304 175.101 174.600 0.329 0.000 1.318 79 S CA 0.829 59.075 58.200 0.077 0.000 0.978 79 S CB 1.642 64.653 63.200 -0.316 0.000 0.961 79 S HN 2.230 nan 8.310 nan 0.000 0.582 80 S N -1.430 114.205 115.700 -0.108 0.000 2.683 80 S HA 0.620 5.076 4.470 -0.024 0.000 0.278 80 S C -0.964 173.177 174.600 -0.765 0.000 1.059 80 S CA -0.527 57.403 58.200 -0.450 0.000 0.847 80 S CB 0.471 63.127 63.200 -0.907 0.000 1.078 80 S HN 1.932 nan 8.310 nan 0.000 0.456 81 S N -0.200 114.829 115.700 -1.118 0.000 2.615 81 S HA 1.035 5.491 4.470 -0.024 0.000 0.269 81 S C 0.006 173.702 174.600 -1.507 0.000 1.161 81 S CA -0.200 57.059 58.200 -1.567 0.000 0.817 81 S CB 0.941 63.682 63.200 -0.765 0.000 1.131 81 S HN 2.598 nan 8.310 nan 0.000 0.467 82 G N 0.543 108.450 108.800 -1.489 0.000 2.404 82 G HA2 0.464 4.409 3.960 -0.024 0.000 0.253 82 G HA3 0.464 4.409 3.960 -0.024 0.000 0.253 82 G C -2.245 172.500 174.900 -0.258 0.000 1.253 82 G CA 0.117 44.876 45.100 -0.567 0.000 0.917 82 G HN 1.157 nan 8.290 nan 0.000 0.480 83 D N -1.414 119.120 120.400 0.223 0.000 2.553 83 D HA 0.720 5.345 4.640 -0.024 0.000 0.249 83 D C -0.467 176.076 176.300 0.404 0.000 1.062 83 D CA -0.911 53.244 54.000 0.260 0.000 1.085 83 D CB 1.573 42.432 40.800 0.098 0.000 1.350 83 D HN 0.761 nan 8.370 nan 0.000 0.575 84 V N -0.344 119.675 119.914 0.175 0.000 2.789 84 V HA 0.480 4.586 4.120 -0.024 0.000 0.311 84 V C -1.246 174.824 176.094 -0.040 0.000 1.073 84 V CA -0.750 61.639 62.300 0.148 0.000 0.921 84 V CB 1.274 33.157 31.823 0.101 0.000 1.009 84 V HN 0.565 nan 8.190 nan 0.000 0.426 85 Y N 0.902 121.272 120.300 0.117 0.000 2.602 85 Y HA 0.723 5.258 4.550 -0.024 0.000 0.342 85 Y C 0.614 176.556 175.900 0.071 0.000 1.029 85 Y CA -0.666 57.504 58.100 0.116 0.000 1.080 85 Y CB 2.475 41.060 38.460 0.208 0.000 1.284 85 Y HN 0.734 nan 8.280 nan 0.000 0.485 86 T N -1.025 113.662 114.554 0.222 0.000 2.855 86 T HA 0.704 5.040 4.350 -0.024 0.000 0.281 86 T C -1.217 173.577 174.700 0.156 0.000 1.007 86 T CA -0.550 61.626 62.100 0.127 0.000 1.009 86 T CB 2.133 71.043 68.868 0.071 0.000 0.983 86 T HN 0.555 nan 8.240 nan 0.000 0.455 87 D N 0.161 120.623 120.400 0.103 0.000 2.692 87 D HA 0.317 4.943 4.640 -0.024 0.000 0.290 87 D C -0.962 175.368 176.300 0.051 0.000 1.281 87 D CA -0.352 53.709 54.000 0.101 0.000 0.804 87 D CB 2.080 42.955 40.800 0.124 0.000 1.331 87 D HN 0.593 nan 8.370 nan 0.000 0.432 88 T N 0.557 115.141 114.554 0.049 0.000 2.851 88 T HA 0.498 4.834 4.350 -0.024 0.000 0.298 88 T C -0.158 174.556 174.700 0.022 0.000 0.977 88 T CA -0.230 61.892 62.100 0.036 0.000 1.126 88 T CB 0.720 69.610 68.868 0.038 0.000 0.916 88 T HN 0.139 nan 8.240 nan 0.000 0.529 89 V N 3.213 123.154 119.914 0.045 0.000 2.577 89 V HA 0.478 4.584 4.120 -0.024 0.000 0.303 89 V C -0.268 175.879 176.094 0.089 0.000 1.042 89 V CA -0.840 61.474 62.300 0.023 0.000 0.872 89 V CB 2.221 34.044 31.823 -0.000 0.000 0.998 89 V HN 0.944 nan 8.190 nan 0.000 0.423 90 S N 3.253 118.954 115.700 0.003 0.000 2.503 90 S HA 0.769 5.225 4.470 -0.024 0.000 0.301 90 S C -0.552 173.992 174.600 -0.093 0.000 1.087 90 S CA -0.670 57.539 58.200 0.016 0.000 1.042 90 S CB 1.997 65.212 63.200 0.026 0.000 1.043 90 S HN 0.488 nan 8.310 nan 0.000 0.489 91 V N 1.830 121.694 119.914 -0.083 0.000 2.357 91 V HA 0.594 4.699 4.120 -0.024 0.000 0.281 91 V C 0.816 176.938 176.094 0.048 0.000 1.015 91 V CA -0.511 61.723 62.300 -0.111 0.000 0.827 91 V CB 0.505 32.114 31.823 -0.357 0.000 1.018 91 V HN 1.240 nan 8.190 nan 0.000 0.432 92 G N 3.262 112.105 108.800 0.072 0.000 2.356 92 G HA2 0.069 4.015 3.960 -0.024 0.000 0.296 92 G HA3 0.069 4.015 3.960 -0.024 0.000 0.296 92 G C 1.196 176.170 174.900 0.125 0.000 1.022 92 G CA 0.941 46.112 45.100 0.118 0.000 0.961 92 G HN 2.313 nan 8.290 nan 0.000 0.510 93 G N -2.116 106.737 108.800 0.090 0.000 2.194 93 G HA2 -0.031 3.914 3.960 -0.024 0.000 0.236 93 G HA3 -0.031 3.914 3.960 -0.024 0.000 0.236 93 G C 0.450 175.406 174.900 0.093 0.000 0.987 93 G CA 0.446 45.596 45.100 0.083 0.000 0.635 93 G HN 1.894 nan 8.290 nan 0.000 0.520 94 L N 3.106 124.402 121.223 0.121 0.000 2.268 94 L HA 0.726 5.052 4.340 -0.024 0.000 0.289 94 L C 0.135 177.088 176.870 0.140 0.000 1.064 94 L CA -0.069 54.850 54.840 0.132 0.000 0.824 94 L CB 0.985 43.148 42.059 0.172 0.000 1.202 94 L HN 0.100 nan 8.230 nan 0.000 0.433 95 T N 4.274 118.876 114.554 0.081 0.000 2.795 95 T HA 0.616 4.951 4.350 -0.024 0.000 0.282 95 T C -0.463 174.244 174.700 0.012 0.000 0.980 95 T CA -0.479 61.662 62.100 0.068 0.000 1.012 95 T CB 1.583 70.478 68.868 0.046 0.000 0.936 95 T HN 0.312 nan 8.240 nan 0.000 0.457 96 V N 3.668 123.598 119.914 0.027 0.000 2.487 96 V HA 0.543 4.649 4.120 -0.024 0.000 0.298 96 V C 0.524 176.615 176.094 -0.005 0.000 1.028 96 V CA -0.994 61.269 62.300 -0.061 0.000 0.860 96 V CB 1.861 33.565 31.823 -0.199 0.000 0.991 96 V HN 1.117 nan 8.190 nan 0.000 0.427 97 T N 0.517 115.060 114.554 -0.018 0.000 2.928 97 T HA 0.603 4.939 4.350 -0.024 0.000 0.284 97 T C 1.043 175.740 174.700 -0.005 0.000 1.008 97 T CA 0.256 62.356 62.100 0.000 0.000 1.057 97 T CB 1.499 70.369 68.868 0.002 0.000 1.018 97 T HN 1.906 nan 8.240 nan 0.000 0.493 98 G N 1.088 109.896 108.800 0.013 0.000 2.179 98 G HA2 -0.265 3.681 3.960 -0.024 0.000 0.257 98 G HA3 -0.265 3.681 3.960 -0.024 0.000 0.257 98 G C -0.050 174.853 174.900 0.005 0.000 1.010 98 G CA 0.498 45.605 45.100 0.012 0.000 0.736 98 G HN 1.124 nan 8.290 nan 0.000 0.513 99 Q N 0.467 120.272 119.800 0.008 0.000 2.314 99 Q HA 0.669 4.995 4.340 -0.024 0.000 0.258 99 Q C 0.512 176.514 176.000 0.004 0.000 0.954 99 Q CA 0.393 56.198 55.803 0.003 0.000 0.890 99 Q CB 0.938 29.699 28.738 0.037 0.000 1.210 99 Q HN 1.200 nan 8.270 nan 0.000 0.410 100 A N 4.080 126.894 122.820 -0.009 0.000 2.451 100 A HA 0.442 4.748 4.320 -0.024 0.000 0.266 100 A C -0.772 176.785 177.584 -0.045 0.000 1.119 100 A CA -0.455 51.576 52.037 -0.010 0.000 0.786 100 A CB 0.254 19.239 19.000 -0.025 0.000 1.061 100 A HN 0.571 nan 8.150 nan 0.000 0.503 101 V N 4.594 124.498 119.914 -0.017 0.000 2.334 101 V HA 0.184 4.290 4.120 -0.024 0.000 0.281 101 V C -0.037 176.061 176.094 0.007 0.000 1.016 101 V CA -0.450 61.798 62.300 -0.087 0.000 0.832 101 V CB 1.144 32.852 31.823 -0.191 0.000 0.999 101 V HN 0.980 nan 8.190 nan 0.000 0.439 102 E N 2.646 122.763 120.200 -0.138 0.000 2.180 102 E HA 0.257 4.593 4.350 -0.024 0.000 0.283 102 E C -0.056 176.616 176.600 0.120 0.000 1.061 102 E CA -0.079 56.188 56.400 -0.223 0.000 0.861 102 E CB 1.252 30.283 29.700 -1.116 0.000 1.056 102 E HN 0.550 nan 8.360 nan 0.000 0.407 103 S N 2.633 118.610 115.700 0.460 0.000 2.439 103 S HA 0.389 4.845 4.470 -0.024 0.000 0.282 103 S C -0.197 174.762 174.600 0.598 0.000 1.170 103 S CA -0.715 57.798 58.200 0.522 0.000 1.054 103 S CB 0.339 63.856 63.200 0.528 0.000 0.956 103 S HN 0.559 nan 8.310 nan 0.000 0.490 104 A N 5.134 128.242 122.820 0.480 0.000 2.409 104 A HA 0.397 4.703 4.320 -0.024 0.000 0.267 104 A C 0.941 178.554 177.584 0.048 0.000 1.127 104 A CA -0.364 51.813 52.037 0.233 0.000 0.795 104 A CB 0.338 19.343 19.000 0.007 0.000 1.061 104 A HN 0.998 nan 8.150 nan 0.000 0.502 105 K N 0.950 121.300 120.400 -0.084 0.000 2.202 105 K HA 0.065 4.371 4.320 -0.024 0.000 0.201 105 K C -0.090 176.448 176.600 -0.104 0.000 1.051 105 K CA 0.974 57.217 56.287 -0.073 0.000 0.977 105 K CB 0.144 32.581 32.500 -0.106 0.000 0.792 105 K HN 0.697 nan 8.250 nan 0.000 0.469 106 K N 1.091 121.374 120.400 -0.196 0.000 2.468 106 K HA 0.323 4.629 4.320 -0.024 0.000 0.252 106 K C -1.100 175.365 176.600 -0.226 0.000 0.932 106 K CA -0.759 55.429 56.287 -0.166 0.000 0.794 106 K CB 2.875 35.282 32.500 -0.156 0.000 1.241 106 K HN -0.144 nan 8.250 nan 0.000 0.428 107 V N -1.190 118.648 119.914 -0.127 0.000 2.864 107 V HA 0.613 4.719 4.120 -0.024 0.000 0.314 107 V C 0.094 176.242 176.094 0.090 0.000 1.073 107 V CA -0.781 61.473 62.300 -0.076 0.000 0.956 107 V CB 1.713 33.464 31.823 -0.120 0.000 1.023 107 V HN 0.901 nan 8.190 nan 0.000 0.435 108 S N 2.671 118.491 115.700 0.199 0.000 2.614 108 S HA 0.255 4.710 4.470 -0.024 0.000 0.265 108 S C 1.164 175.852 174.600 0.147 0.000 1.303 108 S CA 0.277 58.560 58.200 0.139 0.000 1.000 108 S CB 1.071 64.336 63.200 0.109 0.000 0.935 108 S HN 1.104 nan 8.310 nan 0.000 0.551 109 S N 1.899 117.646 115.700 0.079 0.000 2.370 109 S HA -0.159 4.297 4.470 -0.024 0.000 0.226 109 S C 2.237 176.873 174.600 0.060 0.000 1.033 109 S CA 1.584 59.829 58.200 0.074 0.000 1.011 109 S CB -0.963 62.262 63.200 0.042 0.000 0.852 109 S HN 0.955 nan 8.310 nan 0.000 0.457 110 S N 1.378 117.056 115.700 -0.036 0.000 2.399 110 S HA -0.054 4.402 4.470 -0.024 0.000 0.231 110 S C 1.522 176.101 174.600 -0.036 0.000 1.022 110 S CA 0.955 59.094 58.200 -0.102 0.000 0.983 110 S CB -0.675 62.381 63.200 -0.240 0.000 0.803 110 S HN 0.389 nan 8.310 nan 0.000 0.480 111 F N 2.537 122.624 119.950 0.229 0.000 2.163 111 F HA 0.054 4.567 4.527 -0.024 0.000 0.297 111 F C 2.922 178.983 175.800 0.436 0.000 1.094 111 F CA 0.851 59.076 58.000 0.374 0.000 1.290 111 F CB -1.537 37.745 39.000 0.469 0.000 1.017 111 F HN 0.148 nan 8.300 nan 0.000 0.483 112 T N -0.331 114.550 114.554 0.545 0.000 2.720 112 T HA -0.215 4.121 4.350 -0.024 0.000 0.268 112 T C 1.671 176.498 174.700 0.212 0.000 1.037 112 T CA 1.761 64.095 62.100 0.391 0.000 1.144 112 T CB -0.360 68.668 68.868 0.267 0.000 0.864 112 T HN 0.306 nan 8.240 nan 0.000 0.444 113 E N 0.563 120.861 120.200 0.164 0.000 2.418 113 E HA -0.030 4.305 4.350 -0.024 0.000 0.197 113 E C 0.293 176.941 176.600 0.080 0.000 1.026 113 E CA 0.253 56.707 56.400 0.090 0.000 0.862 113 E CB 0.119 29.853 29.700 0.058 0.000 0.799 113 E HN 0.247 nan 8.360 nan 0.000 0.518 114 D N -0.073 120.405 120.400 0.130 0.000 2.485 114 D HA 0.044 4.670 4.640 -0.024 0.000 0.221 114 D C 0.779 177.108 176.300 0.049 0.000 1.112 114 D CA -0.216 53.840 54.000 0.094 0.000 0.911 114 D CB 0.723 41.612 40.800 0.148 0.000 1.019 114 D HN -0.065 nan 8.370 nan 0.000 0.516 115 S N 1.109 116.807 115.700 -0.004 0.000 2.442 115 S HA -0.180 4.275 4.470 -0.024 0.000 0.236 115 S C 1.627 176.182 174.600 -0.076 0.000 1.007 115 S CA 1.309 59.474 58.200 -0.060 0.000 0.965 115 S CB -0.474 62.698 63.200 -0.047 0.000 0.773 115 S HN 0.476 nan 8.310 nan 0.000 0.504 116 T N -0.802 113.726 114.554 -0.044 0.000 3.107 116 T HA 0.434 4.770 4.350 -0.024 0.000 0.249 116 T C 0.363 175.037 174.700 -0.044 0.000 1.096 116 T CA -0.336 61.735 62.100 -0.048 0.000 1.012 116 T CB -0.550 68.296 68.868 -0.035 0.000 0.977 116 T HN 0.428 nan 8.240 nan 0.000 0.527 117 I N 2.214 122.768 120.570 -0.028 0.000 2.382 117 I HA 0.337 4.493 4.170 -0.024 0.000 0.285 117 I C -0.123 175.970 176.117 -0.041 0.000 1.007 117 I CA -0.820 60.474 61.300 -0.009 0.000 1.142 117 I CB 1.862 39.902 38.000 0.067 0.000 1.289 117 I HN -0.060 nan 8.210 nan 0.000 0.453 118 D N 4.798 125.154 120.400 -0.074 0.000 2.349 118 D HA 0.231 4.856 4.640 -0.024 0.000 0.215 118 D C 0.904 177.228 176.300 0.039 0.000 1.016 118 D CA 0.538 54.517 54.000 -0.035 0.000 0.870 118 D CB 0.915 41.684 40.800 -0.052 0.000 0.917 118 D HN 0.776 nan 8.370 nan 0.000 0.524 119 G N -0.469 108.170 108.800 -0.268 0.000 2.343 119 G HA2 0.251 4.196 3.960 -0.024 0.000 0.289 119 G HA3 0.251 4.196 3.960 -0.024 0.000 0.289 119 G C -2.015 172.417 174.900 -0.780 0.000 1.295 119 G CA -0.860 43.684 45.100 -0.927 0.000 0.869 119 G HN -0.002 nan 8.290 nan 0.000 0.522 120 L N -0.081 120.528 121.223 -1.024 0.000 2.370 120 L HA 0.750 5.076 4.340 -0.024 0.000 0.266 120 L C -0.889 175.704 176.870 -0.461 0.000 1.002 120 L CA -0.846 53.647 54.840 -0.578 0.000 0.818 120 L CB 1.958 43.703 42.059 -0.523 0.000 1.325 120 L HN 0.637 nan 8.230 nan 0.000 0.418 121 L N 1.526 122.543 121.223 -0.343 0.000 2.345 121 L HA 0.600 4.926 4.340 -0.024 0.000 0.274 121 L C 0.114 176.746 176.870 -0.397 0.000 0.999 121 L CA -0.224 54.336 54.840 -0.466 0.000 0.849 121 L CB 1.448 43.019 42.059 -0.812 0.000 1.220 121 L HN 0.661 nan 8.230 nan 0.000 0.422 122 G N 4.175 112.838 108.800 -0.229 0.000 2.395 122 G HA2 0.481 4.427 3.960 -0.024 0.000 0.283 122 G HA3 0.481 4.427 3.960 -0.024 0.000 0.283 122 G C -0.004 174.806 174.900 -0.150 0.000 1.178 122 G CA -0.445 44.584 45.100 -0.117 0.000 0.837 122 G HN 0.687 nan 8.290 nan 0.000 0.518 123 L N 1.319 122.478 121.223 -0.108 0.000 3.229 123 L HA 0.354 4.680 4.340 -0.024 0.000 0.286 123 L C 1.382 178.375 176.870 0.204 0.000 1.239 123 L CA -0.227 54.561 54.840 -0.086 0.000 1.035 123 L CB 0.222 42.012 42.059 -0.448 0.000 1.408 123 L HN 0.605 nan 8.230 nan 0.000 0.593 124 A N -0.324 122.621 122.820 0.209 0.000 2.450 124 A HA 0.660 4.966 4.320 -0.024 0.000 0.281 124 A C -0.424 177.096 177.584 -0.106 0.000 1.372 124 A CA -0.318 51.855 52.037 0.226 0.000 0.886 124 A CB 0.115 19.314 19.000 0.331 0.000 1.462 124 A HN 0.035 nan 8.150 nan 0.000 0.514 125 F N -0.059 119.896 119.950 0.008 0.000 2.429 125 F HA 0.227 4.739 4.527 -0.024 0.000 0.348 125 F C 1.774 177.567 175.800 -0.012 0.000 1.109 125 F CA 0.522 58.499 58.000 -0.037 0.000 1.232 125 F CB 0.871 39.789 39.000 -0.136 0.000 1.157 125 F HN 0.417 nan 8.300 nan 0.000 0.564 126 S N 0.211 115.999 115.700 0.145 0.000 2.469 126 S HA -0.180 4.276 4.470 -0.024 0.000 0.238 126 S C 2.198 176.830 174.600 0.054 0.000 0.998 126 S CA 1.338 59.582 58.200 0.073 0.000 0.957 126 S CB -0.327 62.905 63.200 0.055 0.000 0.764 126 S HN 0.862 nan 8.310 nan 0.000 0.514 127 T N 1.422 116.013 114.554 0.061 0.000 2.929 127 T HA 0.070 4.405 4.350 -0.024 0.000 0.271 127 T C 1.235 175.929 174.700 -0.010 0.000 1.085 127 T CA 0.751 62.860 62.100 0.016 0.000 1.125 127 T CB -0.270 68.596 68.868 -0.004 0.000 0.874 127 T HN 0.332 nan 8.240 nan 0.000 0.494 128 L N 0.993 122.208 121.223 -0.012 0.000 2.591 128 L HA 0.246 4.572 4.340 -0.024 0.000 0.228 128 L C 0.858 177.729 176.870 0.002 0.000 1.133 128 L CA -0.354 54.462 54.840 -0.041 0.000 0.880 128 L CB -0.311 41.693 42.059 -0.091 0.000 1.033 128 L HN 0.206 nan 8.230 nan 0.000 0.450 129 N N 0.121 118.830 118.700 0.015 0.000 2.454 129 N HA -0.101 4.625 4.740 -0.024 0.000 0.260 129 N C 1.310 176.839 175.510 0.031 0.000 1.218 129 N CA 0.460 53.523 53.050 0.022 0.000 0.904 129 N CB 0.883 39.378 38.487 0.013 0.000 1.065 129 N HN 0.064 nan 8.380 nan 0.000 0.462 130 T N 0.314 114.901 114.554 0.055 0.000 3.129 130 T HA 0.085 4.421 4.350 -0.024 0.000 0.251 130 T C 0.457 175.229 174.700 0.120 0.000 1.117 130 T CA -0.294 61.859 62.100 0.088 0.000 1.034 130 T CB -0.284 68.661 68.868 0.129 0.000 0.968 130 T HN 0.149 nan 8.240 nan 0.000 0.526 131 V N 2.324 122.299 119.914 0.101 0.000 2.655 131 V HA 0.422 4.528 4.120 -0.024 0.000 0.300 131 V C 0.521 176.660 176.094 0.074 0.000 1.044 131 V CA -0.259 62.112 62.300 0.118 0.000 1.095 131 V CB 1.065 32.930 31.823 0.070 0.000 0.952 131 V HN 0.532 nan 8.190 nan 0.000 0.485 132 S N 5.436 121.181 115.700 0.074 0.000 2.526 132 S HA 0.586 5.041 4.470 -0.024 0.000 0.293 132 S C -2.347 172.271 174.600 0.030 0.000 1.092 132 S CA -1.462 56.763 58.200 0.041 0.000 0.980 132 S CB 2.177 65.396 63.200 0.031 0.000 1.048 132 S HN 0.634 nan 8.310 nan 0.000 0.483 133 P HA 0.174 nan 4.420 nan 0.000 0.254 133 P C -0.825 176.481 177.300 0.010 0.000 1.631 133 P CA 0.128 63.234 63.100 0.010 0.000 0.861 133 P CB -0.380 31.322 31.700 0.004 0.000 1.663 134 Q N -0.181 119.625 119.800 0.011 0.000 2.394 134 Q HA 0.418 4.744 4.340 -0.024 0.000 0.273 134 Q C -0.426 175.577 176.000 0.005 0.000 1.089 134 Q CA -0.878 54.932 55.803 0.011 0.000 0.812 134 Q CB 2.019 30.763 28.738 0.011 0.000 1.353 134 Q HN 0.005 nan 8.270 nan 0.000 0.438 135 Q N 1.255 121.055 119.800 0.001 0.000 2.309 135 Q HA 0.406 4.731 4.340 -0.024 0.000 0.264 135 Q C -0.935 175.059 176.000 -0.010 0.000 1.008 135 Q CA -0.448 55.349 55.803 -0.010 0.000 0.853 135 Q CB 1.823 30.549 28.738 -0.020 0.000 1.314 135 Q HN 0.375 nan 8.270 nan 0.000 0.448 136 K N 0.830 121.221 120.400 -0.014 0.000 2.237 136 K HA 0.233 4.539 4.320 -0.024 0.000 0.270 136 K C 0.486 177.078 176.600 -0.014 0.000 1.015 136 K CA -0.165 56.114 56.287 -0.013 0.000 0.949 136 K CB 0.602 33.083 32.500 -0.031 0.000 0.976 136 K HN 0.716 nan 8.250 nan 0.000 0.472 137 T N -1.025 113.532 114.554 0.004 0.000 2.766 137 T HA 0.013 4.348 4.350 -0.024 0.000 0.295 137 T C 1.093 175.808 174.700 0.024 0.000 1.024 137 T CA -0.432 61.680 62.100 0.019 0.000 1.018 137 T CB 0.275 69.175 68.868 0.053 0.000 1.002 137 T HN 0.506 nan 8.240 nan 0.000 0.532 138 F N 0.645 120.520 119.950 -0.125 0.000 2.161 138 F HA -0.011 4.502 4.527 -0.024 0.000 0.300 138 F C 1.766 177.538 175.800 -0.047 0.000 1.089 138 F CA 1.185 59.090 58.000 -0.158 0.000 1.282 138 F CB -0.554 38.260 39.000 -0.310 0.000 1.010 138 F HN 0.640 nan 8.300 nan 0.000 0.485 139 F N 1.377 121.251 119.950 -0.127 0.000 2.146 139 F HA -0.104 4.409 4.527 -0.023 0.000 0.298 139 F C 2.116 177.871 175.800 -0.076 0.000 1.096 139 F CA 1.834 59.787 58.000 -0.079 0.000 1.275 139 F CB -0.992 38.077 39.000 0.115 0.000 1.008 139 F HN -0.096 nan 8.300 nan 0.000 0.480 140 D N 0.167 120.491 120.400 -0.126 0.000 2.133 140 D HA -0.217 4.409 4.640 -0.024 0.000 0.195 140 D C 1.894 178.061 176.300 -0.222 0.000 0.997 140 D CA 1.708 55.584 54.000 -0.206 0.000 0.840 140 D CB -0.597 40.157 40.800 -0.076 0.000 0.947 140 D HN 0.450 nan 8.370 nan 0.000 0.452 141 N N -0.441 118.127 118.700 -0.220 0.000 2.270 141 N HA -0.026 4.700 4.740 -0.024 0.000 0.181 141 N C 1.560 176.894 175.510 -0.295 0.000 1.016 141 N CA 0.864 53.775 53.050 -0.230 0.000 0.870 141 N CB 0.111 38.462 38.487 -0.226 0.000 0.979 141 N HN 0.091 nan 8.380 nan 0.000 0.431 142 A N 0.986 123.561 122.820 -0.408 0.000 2.072 142 A HA 0.014 4.320 4.320 -0.024 0.000 0.216 142 A C 1.851 179.315 177.584 -0.200 0.000 1.156 142 A CA 0.622 52.444 52.037 -0.358 0.000 0.701 142 A CB -0.054 18.650 19.000 -0.492 0.000 0.816 142 A HN 0.096 nan 8.150 nan 0.000 0.458 143 K N 0.090 120.338 120.400 -0.253 0.000 2.077 143 K HA -0.263 4.043 4.320 -0.024 0.000 0.213 143 K C 2.221 178.761 176.600 -0.101 0.000 1.051 143 K CA 1.509 57.666 56.287 -0.218 0.000 0.929 143 K CB -0.373 31.933 32.500 -0.324 0.000 0.715 143 K HN 0.473 nan 8.250 nan 0.000 0.451 144 A N 1.036 123.799 122.820 -0.095 0.000 1.908 144 A HA -0.217 4.088 4.320 -0.024 0.000 0.218 144 A C 2.156 179.724 177.584 -0.027 0.000 1.181 144 A CA 2.410 54.415 52.037 -0.054 0.000 0.627 144 A CB -0.628 18.339 19.000 -0.055 0.000 0.818 144 A HN 0.472 nan 8.150 nan 0.000 0.445 145 S N -0.865 114.818 115.700 -0.029 0.000 2.470 145 S HA 0.211 4.666 4.470 -0.024 0.000 0.225 145 S C 0.697 175.320 174.600 0.038 0.000 1.006 145 S CA -0.229 57.970 58.200 -0.003 0.000 0.934 145 S CB -0.648 62.542 63.200 -0.016 0.000 0.778 145 S HN 0.361 nan 8.310 nan 0.000 0.517 146 L N 2.560 123.819 121.223 0.060 0.000 2.485 146 L HA 0.147 4.473 4.340 -0.024 0.000 0.275 146 L C 1.139 178.086 176.870 0.128 0.000 1.207 146 L CA -0.434 54.487 54.840 0.135 0.000 0.855 146 L CB 0.270 42.454 42.059 0.207 0.000 1.114 146 L HN 0.085 nan 8.230 nan 0.000 0.485 147 D N 0.254 120.750 120.400 0.160 0.000 2.182 147 D HA -0.092 4.534 4.640 -0.024 0.000 0.201 147 D C 0.634 177.021 176.300 0.145 0.000 0.986 147 D CA 1.147 55.230 54.000 0.138 0.000 0.847 147 D CB 0.256 41.148 40.800 0.153 0.000 0.942 147 D HN 0.405 nan 8.370 nan 0.000 0.467 148 S N -1.182 114.628 115.700 0.184 0.000 2.546 148 S HA 0.364 4.819 4.470 -0.024 0.000 0.272 148 S C -2.767 171.962 174.600 0.216 0.000 1.140 148 S CA -1.350 56.953 58.200 0.172 0.000 0.920 148 S CB 1.946 65.249 63.200 0.173 0.000 1.083 148 S HN -0.249 nan 8.310 nan 0.000 0.476 149 P HA 0.220 nan 4.420 nan 0.000 0.235 149 P C -0.384 177.208 177.300 0.486 0.000 1.765 149 P CA 0.038 63.288 63.100 0.248 0.000 1.034 149 P CB -0.678 31.102 31.700 0.134 0.000 1.984 150 V N -0.974 119.265 119.914 0.541 0.000 3.202 150 V HA 0.885 4.991 4.120 -0.024 0.000 0.306 150 V C -1.235 174.999 176.094 0.234 0.000 1.283 150 V CA -1.510 61.020 62.300 0.383 0.000 1.065 150 V CB 2.369 34.284 31.823 0.153 0.000 1.079 150 V HN 0.148 nan 8.190 nan 0.000 0.448 151 F N -0.582 119.215 119.950 -0.256 0.000 2.628 151 F HA 0.908 5.421 4.527 -0.023 0.000 0.309 151 F C -0.631 174.895 175.800 -0.456 0.000 1.108 151 F CA -0.128 57.525 58.000 -0.580 0.000 0.971 151 F CB 1.308 39.653 39.000 -1.092 0.000 1.279 151 F HN 0.948 nan 8.300 nan 0.000 0.441 152 T N 0.724 115.049 114.554 -0.380 0.000 2.885 152 T HA 0.898 5.234 4.350 -0.024 0.000 0.285 152 T C -0.690 173.749 174.700 -0.435 0.000 1.019 152 T CA -0.474 61.294 62.100 -0.554 0.000 1.010 152 T CB 1.618 70.010 68.868 -0.794 0.000 1.022 152 T HN 1.373 nan 8.240 nan 0.000 0.466 153 A N 1.723 124.237 122.820 -0.510 0.000 2.303 153 A HA 0.645 4.951 4.320 -0.024 0.000 0.320 153 A C -0.554 176.659 177.584 -0.619 0.000 1.192 153 A CA -0.648 51.050 52.037 -0.565 0.000 0.821 153 A CB 0.850 19.652 19.000 -0.331 0.000 1.188 153 A HN 0.838 nan 8.150 nan 0.000 0.492 154 D N 3.239 123.299 120.400 -0.568 0.000 2.400 154 D HA 0.372 4.998 4.640 -0.024 0.000 0.272 154 D C -0.820 175.296 176.300 -0.306 0.000 1.220 154 D CA -0.011 53.815 54.000 -0.291 0.000 0.897 154 D CB 0.088 40.839 40.800 -0.083 0.000 1.134 154 D HN 0.441 nan 8.370 nan 0.000 0.507 155 L N 1.311 122.334 121.223 -0.334 0.000 2.334 155 L HA 0.657 4.983 4.340 -0.024 0.000 0.277 155 L C 1.330 178.107 176.870 -0.154 0.000 1.075 155 L CA -0.850 53.735 54.840 -0.426 0.000 0.804 155 L CB 1.706 43.419 42.059 -0.576 0.000 1.174 155 L HN 0.249 nan 8.230 nan 0.000 0.438 156 G N 0.463 109.237 108.800 -0.043 0.000 2.437 156 G HA2 0.286 4.232 3.960 -0.024 0.000 0.319 156 G HA3 0.286 4.232 3.960 -0.024 0.000 0.319 156 G C -1.593 173.388 174.900 0.135 0.000 1.158 156 G CA -0.263 44.893 45.100 0.094 0.000 0.899 156 G HN 0.475 nan 8.290 nan 0.000 0.502 157 Y N 1.620 121.863 120.300 -0.095 0.000 2.454 157 Y HA 0.317 4.856 4.550 -0.017 0.000 0.345 157 Y C 0.480 176.253 175.900 -0.211 0.000 0.970 157 Y CA -0.859 57.016 58.100 -0.376 0.000 1.204 157 Y CB -0.398 37.683 38.460 -0.631 0.000 1.122 157 Y HN 0.766 nan 8.280 nan 0.000 0.514 158 H N 2.655 121.477 119.070 -0.413 0.000 2.770 158 H HA -0.116 4.425 4.556 -0.024 0.000 0.309 158 H C -0.348 174.873 175.328 -0.178 0.000 1.206 158 H CA 0.652 56.469 56.048 -0.385 0.000 1.147 158 H CB -1.526 27.860 29.762 -0.628 0.000 1.422 158 H HN 0.817 nan 8.280 nan 0.000 0.420 163 G N -0.989 107.825 108.800 0.023 0.000 3.021 163 G HA2 0.762 4.708 3.960 -0.024 0.000 0.290 163 G HA3 0.762 4.708 3.960 -0.024 0.000 0.290 163 G C -1.690 173.161 174.900 -0.081 0.000 1.291 163 G CA -0.558 44.508 45.100 -0.056 0.000 0.834 163 G HN 0.650 nan 8.290 nan 0.000 0.564 164 T N -0.506 113.945 114.554 -0.171 0.000 2.916 164 T HA 0.519 4.855 4.350 -0.024 0.000 0.305 164 T C -1.889 172.623 174.700 -0.314 0.000 1.119 164 T CA -0.204 61.819 62.100 -0.129 0.000 1.008 164 T CB 1.696 70.549 68.868 -0.024 0.000 1.129 164 T HN 0.327 nan 8.240 nan 0.000 0.480 165 Y N 1.766 122.025 120.300 -0.068 0.000 2.335 165 Y HA 0.519 5.056 4.550 -0.022 0.000 0.338 165 Y C 0.614 176.480 175.900 -0.056 0.000 0.977 165 Y CA -0.488 57.557 58.100 -0.091 0.000 1.114 165 Y CB 1.466 39.934 38.460 0.014 0.000 1.182 165 Y HN 0.598 nan 8.280 nan 0.000 0.463 166 N N 2.318 120.963 118.700 -0.093 0.000 2.265 166 N HA 0.592 5.318 4.740 -0.024 0.000 0.300 166 N C -1.893 173.461 175.510 -0.260 0.000 1.148 166 N CA -0.732 52.289 53.050 -0.048 0.000 0.772 166 N CB 1.772 39.976 38.487 -0.472 0.000 1.434 166 N HN 0.277 nan 8.380 nan 0.000 0.481 167 F N 0.081 120.167 119.950 0.226 0.000 2.529 167 F HA 0.462 4.976 4.527 -0.022 0.000 0.320 167 F C 1.066 177.098 175.800 0.386 0.000 1.118 167 F CA -0.316 57.868 58.000 0.307 0.000 0.915 167 F CB 2.148 41.356 39.000 0.348 0.000 1.161 167 F HN 0.685 nan 8.300 nan 0.000 0.445 168 G N 2.452 111.534 108.800 0.469 0.000 2.148 168 G HA2 -0.274 3.672 3.960 -0.024 0.000 0.254 168 G HA3 -0.274 3.672 3.960 -0.024 0.000 0.254 168 G C -0.468 174.714 174.900 0.470 0.000 0.981 168 G CA 0.468 45.831 45.100 0.439 0.000 0.670 168 G HN 1.040 nan 8.290 nan 0.000 0.528 169 F N -2.055 118.011 119.950 0.193 0.000 2.693 169 F HA 0.804 5.317 4.527 -0.023 0.000 0.309 169 F C -1.044 174.862 175.800 0.176 0.000 1.129 169 F CA -2.912 55.186 58.000 0.164 0.000 0.948 169 F CB 0.900 39.988 39.000 0.147 0.000 1.315 169 F HN -0.014 nan 8.300 nan 0.000 0.447 170 I N 2.381 123.035 120.570 0.139 0.000 2.382 170 I HA 0.254 4.410 4.170 -0.024 0.000 0.286 170 I C -0.968 175.278 176.117 0.215 0.000 1.002 170 I CA -0.351 61.028 61.300 0.132 0.000 1.135 170 I CB 1.343 39.469 38.000 0.211 0.000 1.288 170 I HN 0.568 nan 8.210 nan 0.000 0.448 171 D N 4.654 125.145 120.400 0.151 0.000 2.411 171 D HA 0.058 4.683 4.640 -0.024 0.000 0.225 171 D C 1.376 177.664 176.300 -0.020 0.000 1.156 171 D CA -0.192 53.904 54.000 0.160 0.000 0.874 171 D CB 1.079 41.983 40.800 0.174 0.000 1.034 171 D HN 0.655 nan 8.370 nan 0.000 0.502 172 T N -0.365 114.156 114.554 -0.056 0.000 3.051 172 T HA -0.177 4.158 4.350 -0.024 0.000 0.269 172 T C 1.657 176.033 174.700 -0.541 0.000 1.127 172 T CA 1.449 63.326 62.100 -0.371 0.000 1.107 172 T CB -0.406 68.347 68.868 -0.191 0.000 0.898 172 T HN 0.390 nan 8.240 nan 0.000 0.517 173 T N -1.148 113.232 114.554 -0.290 0.000 3.067 173 T HA 0.389 4.725 4.350 -0.024 0.000 0.261 173 T C 2.043 176.591 174.700 -0.253 0.000 1.110 173 T CA 0.460 62.423 62.100 -0.227 0.000 1.113 173 T CB -0.407 68.401 68.868 -0.100 0.000 0.917 173 T HN 0.463 nan 8.240 nan 0.000 0.499 174 A N 0.274 122.915 122.820 -0.298 0.000 2.218 174 A HA 0.466 4.772 4.320 -0.024 0.000 0.209 174 A C 0.563 178.032 177.584 -0.190 0.000 1.168 174 A CA -0.143 51.773 52.037 -0.202 0.000 0.804 174 A CB -0.423 18.537 19.000 -0.068 0.000 0.834 174 A HN 0.838 nan 8.150 nan 0.000 0.482 175 Y N -2.725 117.335 120.300 -0.401 0.000 2.705 175 Y HA 0.733 5.267 4.550 -0.026 0.000 0.332 175 Y C -0.126 175.656 175.900 -0.196 0.000 1.157 175 Y CA -0.876 57.042 58.100 -0.303 0.000 1.091 175 Y CB 0.479 38.670 38.460 -0.448 0.000 1.301 175 Y HN 0.000 nan 8.280 nan 0.000 0.488 176 T N -1.763 112.804 114.554 0.020 0.000 2.916 176 T HA 0.758 5.094 4.350 -0.024 0.000 0.292 176 T C 0.354 175.087 174.700 0.055 0.000 1.064 176 T CA -0.269 61.801 62.100 -0.050 0.000 1.011 176 T CB 1.090 69.936 68.868 -0.037 0.000 1.152 176 T HN 2.223 nan 8.240 nan 0.000 0.510 177 G N 1.400 110.203 108.800 0.005 0.000 2.598 177 G HA2 0.116 4.062 3.960 -0.024 0.000 0.244 177 G HA3 0.116 4.062 3.960 -0.024 0.000 0.244 177 G C -0.070 174.900 174.900 0.118 0.000 1.302 177 G CA -0.019 45.101 45.100 0.033 0.000 0.903 177 G HN 2.108 nan 8.290 nan 0.000 0.575 178 S N -1.383 114.369 115.700 0.086 0.000 2.671 178 S HA 0.783 5.239 4.470 -0.024 0.000 0.299 178 S C -0.102 174.478 174.600 -0.033 0.000 1.116 178 S CA -0.727 57.543 58.200 0.116 0.000 0.912 178 S CB 2.002 65.233 63.200 0.052 0.000 1.130 178 S HN 0.985 nan 8.310 nan 0.000 0.501 179 I N 1.755 122.240 120.570 -0.143 0.000 2.416 179 I HA 0.230 4.386 4.170 -0.024 0.000 0.288 179 I C -0.031 175.896 176.117 -0.317 0.000 1.051 179 I CA 0.005 61.087 61.300 -0.365 0.000 1.375 179 I CB 1.113 38.779 38.000 -0.556 0.000 1.407 179 I HN 0.601 nan 8.210 nan 0.000 0.516 180 T N 6.055 120.419 114.554 -0.317 0.000 2.749 180 T HA 0.393 4.729 4.350 -0.024 0.000 0.287 180 T C -0.605 173.922 174.700 -0.288 0.000 0.970 180 T CA -0.286 61.696 62.100 -0.197 0.000 0.980 180 T CB 0.161 68.964 68.868 -0.109 0.000 0.924 180 T HN 0.144 nan 8.240 nan 0.000 0.456 181 Y N 1.507 121.783 120.300 -0.040 0.000 2.334 181 Y HA 0.539 5.076 4.550 -0.021 0.000 0.328 181 Y C 1.037 176.937 175.900 -0.001 0.000 1.130 181 Y CA -0.512 57.562 58.100 -0.042 0.000 1.163 181 Y CB 1.627 40.064 38.460 -0.037 0.000 1.207 181 Y HN 0.453 nan 8.280 nan 0.000 0.471 182 T N 1.940 116.590 114.554 0.159 0.000 2.876 182 T HA 0.742 5.078 4.350 -0.024 0.000 0.289 182 T C 0.054 174.868 174.700 0.189 0.000 1.014 182 T CA -0.542 61.654 62.100 0.161 0.000 0.986 182 T CB 0.647 69.612 68.868 0.162 0.000 1.021 182 T HN 0.862 nan 8.240 nan 0.000 0.458 183 A N 2.686 125.620 122.820 0.190 0.000 2.238 183 A HA 0.646 4.952 4.320 -0.024 0.000 0.276 183 A C 0.486 178.211 177.584 0.235 0.000 1.464 183 A CA -0.090 52.055 52.037 0.179 0.000 0.835 183 A CB -0.374 18.713 19.000 0.146 0.000 1.277 183 A HN 0.930 nan 8.150 nan 0.000 0.534 184 S N -2.604 113.174 115.700 0.131 0.000 2.575 184 S HA 0.464 4.920 4.470 -0.024 0.000 0.278 184 S C 0.086 174.650 174.600 -0.059 0.000 1.139 184 S CA 0.166 58.386 58.200 0.034 0.000 0.954 184 S CB 1.221 64.466 63.200 0.076 0.000 1.054 184 S HN 1.338 nan 8.310 nan 0.000 0.483 185 T N 1.647 116.071 114.554 -0.216 0.000 3.145 185 T HA 0.316 4.652 4.350 -0.024 0.000 0.255 185 T C 1.267 175.841 174.700 -0.209 0.000 1.039 185 T CA -0.220 61.635 62.100 -0.409 0.000 0.928 185 T CB -0.087 68.300 68.868 -0.802 0.000 1.029 185 T HN 0.599 nan 8.240 nan 0.000 0.554 186 K N 1.422 121.766 120.400 -0.094 0.000 2.089 186 K HA -0.164 4.141 4.320 -0.024 0.000 0.210 186 K C 2.037 178.620 176.600 -0.027 0.000 1.048 186 K CA 1.895 58.154 56.287 -0.046 0.000 0.926 186 K CB -0.067 32.432 32.500 -0.002 0.000 0.714 186 K HN 0.504 nan 8.250 nan 0.000 0.448 187 Q N -1.534 118.276 119.800 0.016 0.000 2.360 187 Q HA 0.139 4.465 4.340 -0.024 0.000 0.202 187 Q C 0.819 176.711 176.000 -0.179 0.000 0.915 187 Q CA 0.443 56.255 55.803 0.015 0.000 0.943 187 Q CB 1.105 29.965 28.738 0.204 0.000 1.064 187 Q HN 0.499 nan 8.270 nan 0.000 0.511 188 G N 0.184 108.899 108.800 -0.141 0.000 2.179 188 G HA2 -0.278 3.668 3.960 -0.024 0.000 0.260 188 G HA3 -0.278 3.668 3.960 -0.024 0.000 0.260 188 G C -0.160 174.725 174.900 -0.026 0.000 0.977 188 G CA -0.035 44.978 45.100 -0.144 0.000 0.641 188 G HN 0.250 nan 8.290 nan 0.000 0.533 189 F N -1.395 118.707 119.950 0.254 0.000 2.457 189 F HA 0.707 5.220 4.527 -0.023 0.000 0.330 189 F C 0.475 176.542 175.800 0.444 0.000 1.069 189 F CA -1.611 56.606 58.000 0.361 0.000 1.009 189 F CB 0.624 39.816 39.000 0.321 0.000 1.276 189 F HN 0.003 nan 8.300 nan 0.000 0.492 190 W N 1.828 123.590 121.300 0.769 0.000 1.438 190 W HA 0.263 4.909 4.660 -0.023 0.000 0.455 190 W C 0.100 176.977 176.519 0.596 0.000 0.656 190 W CA -0.190 57.562 57.345 0.679 0.000 2.049 190 W CB -0.331 29.497 29.460 0.613 0.000 1.683 190 W HN 0.334 nan 8.180 nan 0.000 0.228 191 E N 3.218 123.806 120.200 0.645 0.000 2.259 191 E HA 0.209 4.545 4.350 -0.024 0.000 0.281 191 E C -0.153 176.775 176.600 0.546 0.000 1.027 191 E CA -0.520 56.197 56.400 0.528 0.000 0.838 191 E CB 0.965 30.883 29.700 0.364 0.000 1.066 191 E HN 0.318 nan 8.360 nan 0.000 0.401 192 W N 2.143 123.584 121.300 0.234 0.000 3.018 192 W HA 0.496 5.140 4.660 -0.027 0.000 0.352 192 W C -1.667 174.938 176.519 0.143 0.000 1.230 192 W CA -1.071 56.380 57.345 0.177 0.000 1.162 192 W CB 0.484 30.050 29.460 0.177 0.000 1.483 192 W HN 0.232 nan 8.180 nan 0.000 0.584 193 T N 1.997 116.666 114.554 0.192 0.000 2.833 193 T HA 0.281 4.617 4.350 -0.024 0.000 0.297 193 T C -0.241 174.403 174.700 -0.095 0.000 1.015 193 T CA -0.203 61.857 62.100 -0.067 0.000 0.963 193 T CB 1.295 70.198 68.868 0.057 0.000 0.955 193 T HN 0.508 nan 8.240 nan 0.000 0.449 194 S N 1.851 117.265 115.700 -0.478 0.000 2.576 194 S HA 0.194 4.650 4.470 -0.024 0.000 0.276 194 S C 1.661 176.302 174.600 0.067 0.000 1.339 194 S CA -0.291 57.795 58.200 -0.190 0.000 1.039 194 S CB 0.495 63.522 63.200 -0.288 0.000 0.902 194 S HN 0.826 nan 8.310 nan 0.000 0.516 195 T N 1.410 116.088 114.554 0.205 0.000 3.113 195 T HA 0.491 4.827 4.350 -0.024 0.000 0.256 195 T C 0.966 175.821 174.700 0.259 0.000 1.131 195 T CA 0.339 62.581 62.100 0.236 0.000 1.074 195 T CB -0.357 68.663 68.868 0.252 0.000 0.944 195 T HN 1.138 nan 8.240 nan 0.000 0.516 196 G N 0.448 109.353 108.800 0.174 0.000 2.345 196 G HA2 0.431 4.376 3.960 -0.024 0.000 0.285 196 G HA3 0.431 4.376 3.960 -0.024 0.000 0.285 196 G C -1.921 172.797 174.900 -0.304 0.000 1.297 196 G CA -0.515 44.394 45.100 -0.318 0.000 0.875 196 G HN 0.807 nan 8.290 nan 0.000 0.506 197 Y N -2.443 117.290 120.300 -0.945 0.000 2.677 197 Y HA 0.882 5.416 4.550 -0.026 0.000 0.334 197 Y C -0.589 174.922 175.900 -0.648 0.000 1.196 197 Y CA -1.020 56.703 58.100 -0.629 0.000 1.059 197 Y CB 1.168 39.383 38.460 -0.408 0.000 1.315 197 Y HN 1.912 nan 8.280 nan 0.000 0.455 198 A N 1.385 123.967 122.820 -0.397 0.000 2.455 198 A HA 0.736 5.041 4.320 -0.024 0.000 0.300 198 A C -2.073 175.406 177.584 -0.174 0.000 1.040 198 A CA -0.812 51.079 52.037 -0.244 0.000 0.697 198 A CB 1.586 20.527 19.000 -0.097 0.000 1.265 198 A HN 0.857 nan 8.150 nan 0.000 0.407 199 V N 2.961 122.872 119.914 -0.004 0.000 2.370 199 V HA 0.635 4.741 4.120 -0.024 0.000 0.283 199 V C 1.227 177.326 176.094 0.008 0.000 1.023 199 V CA 0.884 63.241 62.300 0.096 0.000 0.857 199 V CB 0.263 32.169 31.823 0.138 0.000 0.985 199 V HN 2.176 nan 8.190 nan 0.000 0.443 200 G N 5.304 114.115 108.800 0.018 0.000 2.596 200 G HA2 -0.304 3.642 3.960 -0.024 0.000 0.295 200 G HA3 -0.304 3.642 3.960 -0.024 0.000 0.295 200 G C 0.786 175.665 174.900 -0.035 0.000 1.240 200 G CA 0.483 45.569 45.100 -0.023 0.000 0.985 200 G HN 1.542 nan 8.290 nan 0.000 0.555 201 S N 0.758 116.435 115.700 -0.039 0.000 2.622 201 S HA 0.550 5.006 4.470 -0.024 0.000 0.236 201 S C 1.414 175.991 174.600 -0.039 0.000 0.956 201 S CA 0.737 58.914 58.200 -0.039 0.000 0.971 201 S CB 0.477 63.655 63.200 -0.036 0.000 0.782 201 S HN 1.595 nan 8.310 nan 0.000 0.468 202 G N 1.367 110.143 108.800 -0.041 0.000 2.964 202 G HA2 0.502 4.448 3.960 -0.024 0.000 0.191 202 G HA3 0.502 4.448 3.960 -0.024 0.000 0.191 202 G C -0.266 174.604 174.900 -0.049 0.000 1.978 202 G CA -0.220 44.854 45.100 -0.043 0.000 0.861 202 G HN 0.469 nan 8.290 nan 0.000 0.584 203 F N -0.949 118.878 119.950 -0.206 0.000 2.814 203 F HA 0.703 5.213 4.527 -0.028 0.000 0.353 203 F C -0.694 174.934 175.800 -0.288 0.000 1.177 203 F CA -0.860 56.986 58.000 -0.256 0.000 1.036 203 F CB 2.060 40.943 39.000 -0.195 0.000 1.455 203 F HN 0.332 nan 8.300 nan 0.000 0.520 204 S N 1.648 117.193 115.700 -0.257 0.000 2.776 204 S HA 0.544 5.000 4.470 -0.024 0.000 0.284 204 S C -1.396 173.158 174.600 -0.076 0.000 1.160 204 S CA -0.190 57.967 58.200 -0.073 0.000 1.051 204 S CB 0.791 64.038 63.200 0.079 0.000 1.037 204 S HN 0.947 nan 8.310 nan 0.000 0.485 205 T N 3.098 117.613 114.554 -0.065 0.000 3.032 205 T HA 0.511 4.847 4.350 -0.024 0.000 0.312 205 T C -0.858 173.863 174.700 0.035 0.000 1.078 205 T CA -0.358 61.744 62.100 0.003 0.000 1.028 205 T CB 1.455 70.342 68.868 0.033 0.000 1.091 205 T HN 0.452 nan 8.240 nan 0.000 0.457 206 S N 4.449 120.171 115.700 0.035 0.000 2.510 206 S HA 0.487 4.943 4.470 -0.024 0.000 0.279 206 S C 0.227 174.837 174.600 0.015 0.000 1.284 206 S CA -0.407 57.812 58.200 0.031 0.000 1.059 206 S CB -0.264 62.954 63.200 0.029 0.000 0.901 206 S HN 0.544 nan 8.310 nan 0.000 0.491 212 G N 1.462 110.177 108.800 -0.142 0.000 2.645 212 G HA2 0.622 4.568 3.960 -0.024 0.000 0.292 212 G HA3 0.622 4.568 3.960 -0.024 0.000 0.292 212 G C -1.154 173.802 174.900 0.093 0.000 1.415 212 G CA -0.720 44.366 45.100 -0.024 0.000 0.785 212 G HN 0.878 nan 8.290 nan 0.000 0.483 213 I N -1.950 118.760 120.570 0.233 0.000 2.530 213 I HA 0.855 5.011 4.170 -0.024 0.000 0.297 213 I C 0.014 176.483 176.117 0.588 0.000 1.011 213 I CA -1.283 60.251 61.300 0.390 0.000 1.107 213 I CB 2.348 40.415 38.000 0.112 0.000 1.285 213 I HN 0.675 nan 8.210 nan 0.000 0.436 214 A N 4.009 127.258 122.820 0.716 0.000 2.269 214 A HA 0.501 4.807 4.320 -0.024 0.000 0.302 214 A C -0.868 177.017 177.584 0.502 0.000 1.266 214 A CA -0.176 52.237 52.037 0.627 0.000 0.894 214 A CB 0.137 19.415 19.000 0.464 0.000 1.147 214 A HN 0.759 nan 8.150 nan 0.000 0.537 215 D N 2.375 123.008 120.400 0.389 0.000 2.386 215 D HA 0.215 4.840 4.640 -0.024 0.000 0.247 215 D C 1.285 177.740 176.300 0.258 0.000 1.336 215 D CA 0.318 54.502 54.000 0.306 0.000 0.976 215 D CB 1.198 42.145 40.800 0.245 0.000 1.257 215 D HN 0.449 nan 8.370 nan 0.000 0.570 216 T N 0.050 114.744 114.554 0.232 0.000 2.897 216 T HA -0.043 4.293 4.350 -0.024 0.000 0.271 216 T C 1.682 176.517 174.700 0.226 0.000 1.084 216 T CA 1.054 63.282 62.100 0.214 0.000 1.123 216 T CB -0.083 68.914 68.868 0.214 0.000 0.865 216 T HN 0.338 nan 8.240 nan 0.000 0.496 217 G N 0.476 109.401 108.800 0.208 0.000 2.985 217 G HA2 0.255 4.201 3.960 -0.024 0.000 0.209 217 G HA3 0.255 4.201 3.960 -0.024 0.000 0.209 217 G C 0.265 175.274 174.900 0.183 0.000 1.165 217 G CA -0.127 45.085 45.100 0.187 0.000 0.776 217 G HN 0.519 nan 8.290 nan 0.000 0.541 218 T N 0.422 115.095 114.554 0.197 0.000 2.771 218 T HA 0.356 4.692 4.350 -0.024 0.000 0.281 218 T C 1.327 176.140 174.700 0.188 0.000 0.982 218 T CA -0.354 61.863 62.100 0.195 0.000 0.978 218 T CB 1.931 70.922 68.868 0.205 0.000 0.930 218 T HN -0.034 nan 8.240 nan 0.000 0.447 219 T N 3.419 118.069 114.554 0.161 0.000 2.668 219 T HA 0.072 4.407 4.350 -0.024 0.000 0.262 219 T C 1.019 175.714 174.700 -0.008 0.000 1.045 219 T CA 1.106 63.269 62.100 0.105 0.000 1.152 219 T CB -0.124 68.765 68.868 0.036 0.000 0.864 219 T HN 0.332 nan 8.240 nan 0.000 0.419 220 L N -0.012 121.139 121.223 -0.120 0.000 2.578 220 L HA 0.542 4.868 4.340 -0.024 0.000 0.259 220 L C -0.508 176.150 176.870 -0.352 0.000 1.082 220 L CA -1.232 53.410 54.840 -0.330 0.000 0.843 220 L CB 0.407 42.092 42.059 -0.625 0.000 1.535 220 L HN 0.081 nan 8.230 nan 0.000 0.510 221 L N 0.963 121.892 121.223 -0.491 0.000 2.270 221 L HA 0.307 4.633 4.340 -0.024 0.000 0.286 221 L C -1.208 175.270 176.870 -0.653 0.000 1.059 221 L CA -0.039 54.507 54.840 -0.491 0.000 0.839 221 L CB -0.388 41.418 42.059 -0.422 0.000 1.221 221 L HN 0.164 nan 8.230 nan 0.000 0.431 222 Y N 5.972 126.081 120.300 -0.319 0.000 2.454 222 Y HA 0.524 5.061 4.550 -0.022 0.000 0.345 222 Y C 0.000 175.675 175.900 -0.377 0.000 0.970 222 Y CA -0.434 57.498 58.100 -0.280 0.000 1.204 222 Y CB 0.682 39.033 38.460 -0.183 0.000 1.122 222 Y HN 0.417 nan 8.280 nan 0.000 0.514 223 L N 5.169 126.252 121.223 -0.234 0.000 2.303 223 L HA 0.618 4.944 4.340 -0.024 0.000 0.266 223 L C -2.420 174.356 176.870 -0.156 0.000 1.011 223 L CA -2.716 51.958 54.840 -0.277 0.000 0.818 223 L CB 2.067 43.888 42.059 -0.397 0.000 1.326 223 L HN 0.300 nan 8.230 nan 0.000 0.435 224 P HA -0.013 nan 4.420 nan 0.000 0.267 224 P C -0.086 177.178 177.300 -0.060 0.000 1.200 224 P CA 0.101 63.154 63.100 -0.078 0.000 0.772 224 P CB 0.718 32.377 31.700 -0.069 0.000 0.855 225 A N 2.647 125.462 122.820 -0.009 0.000 1.933 225 A HA -0.178 4.128 4.320 -0.024 0.000 0.218 225 A C 1.922 179.519 177.584 0.022 0.000 1.175 225 A CA 2.444 54.501 52.037 0.033 0.000 0.628 225 A CB -1.928 17.103 19.000 0.052 0.000 0.814 225 A HN 0.631 nan 8.150 nan 0.000 0.444 226 T N -2.769 111.788 114.554 0.006 0.000 2.951 226 T HA -0.045 4.291 4.350 -0.024 0.000 0.268 226 T C 1.646 176.328 174.700 -0.031 0.000 1.073 226 T CA 1.309 63.417 62.100 0.013 0.000 1.134 226 T CB -0.517 68.368 68.868 0.029 0.000 0.884 226 T HN 0.071 nan 8.240 nan 0.000 0.479 227 V N 1.289 121.128 119.914 -0.125 0.000 2.379 227 V HA -0.091 4.015 4.120 -0.024 0.000 0.245 227 V C 2.905 178.841 176.094 -0.264 0.000 1.044 227 V CA 1.075 63.176 62.300 -0.331 0.000 1.036 227 V CB -0.612 30.923 31.823 -0.480 0.000 0.664 227 V HN 0.364 nan 8.190 nan 0.000 0.453 228 V N 0.289 120.072 119.914 -0.217 0.000 2.332 228 V HA -0.277 3.828 4.120 -0.024 0.000 0.248 228 V C 2.733 178.735 176.094 -0.154 0.000 1.055 228 V CA 2.449 64.614 62.300 -0.225 0.000 1.038 228 V CB -0.827 30.927 31.823 -0.115 0.000 0.651 228 V HN 0.677 nan 8.190 nan 0.000 0.450 229 S N 0.290 115.968 115.700 -0.036 0.000 2.382 229 S HA -0.159 4.297 4.470 -0.024 0.000 0.228 229 S C 2.061 176.677 174.600 0.026 0.000 1.027 229 S CA 1.592 59.819 58.200 0.045 0.000 0.991 229 S CB -0.286 62.999 63.200 0.142 0.000 0.823 229 S HN 0.600 nan 8.310 nan 0.000 0.469 230 A N -0.039 122.787 122.820 0.010 0.000 1.930 230 A HA 0.042 4.348 4.320 -0.024 0.000 0.217 230 A C 1.977 179.558 177.584 -0.004 0.000 1.175 230 A CA 1.363 53.423 52.037 0.039 0.000 0.627 230 A CB -1.116 17.954 19.000 0.118 0.000 0.815 230 A HN 0.753 nan 8.150 nan 0.000 0.443 231 Y N -0.935 119.250 120.300 -0.191 0.000 2.070 231 Y HA -0.249 4.284 4.550 -0.027 0.000 0.279 231 Y C 2.137 177.796 175.900 -0.402 0.000 1.134 231 Y CA 1.995 59.878 58.100 -0.363 0.000 1.113 231 Y CB -0.639 37.413 38.460 -0.679 0.000 0.981 231 Y HN 0.425 nan 8.280 nan 0.000 0.487 232 W N 0.007 121.182 121.300 -0.208 0.000 2.421 232 W HA -0.100 4.550 4.660 -0.018 0.000 0.270 232 W C 2.463 178.877 176.519 -0.175 0.000 1.233 232 W CA 0.768 57.957 57.345 -0.260 0.000 1.226 232 W CB -0.311 28.892 29.460 -0.429 0.000 1.121 232 W HN 0.207 nan 8.180 nan 0.000 0.579 233 A N -0.308 122.524 122.820 0.021 0.000 2.121 233 A HA -0.173 4.133 4.320 -0.024 0.000 0.218 233 A C 1.863 179.428 177.584 -0.032 0.000 1.154 233 A CA 0.991 53.045 52.037 0.028 0.000 0.679 233 A CB -0.295 18.724 19.000 0.032 0.000 0.795 233 A HN 0.215 nan 8.150 nan 0.000 0.458 234 Q N -0.537 119.179 119.800 -0.140 0.000 2.425 234 Q HA 0.119 4.445 4.340 -0.024 0.000 0.204 234 Q C -0.320 175.596 176.000 -0.141 0.000 0.933 234 Q CA 0.440 56.139 55.803 -0.173 0.000 0.939 234 Q CB 0.153 28.730 28.738 -0.269 0.000 1.044 234 Q HN 0.384 nan 8.270 nan 0.000 0.513 235 V N 1.933 121.807 119.914 -0.067 0.000 2.326 235 V HA 0.085 4.191 4.120 -0.024 0.000 0.281 235 V C 1.266 177.423 176.094 0.106 0.000 1.015 235 V CA -0.119 62.203 62.300 0.036 0.000 0.823 235 V CB 1.401 33.308 31.823 0.141 0.000 1.009 235 V HN 0.189 nan 8.190 nan 0.000 0.436 236 S N 3.273 119.021 115.700 0.080 0.000 2.374 236 S HA -0.117 4.339 4.470 -0.024 0.000 0.227 236 S C 1.368 176.029 174.600 0.102 0.000 1.037 236 S CA 1.133 59.381 58.200 0.079 0.000 1.024 236 S CB -0.238 62.998 63.200 0.060 0.000 0.861 236 S HN 0.997 nan 8.310 nan 0.000 0.456 237 G N 2.372 111.253 108.800 0.135 0.000 3.058 237 G HA2 0.543 4.489 3.960 -0.024 0.000 0.316 237 G HA3 0.543 4.489 3.960 -0.024 0.000 0.316 237 G C -0.467 174.524 174.900 0.153 0.000 0.951 237 G CA -0.729 44.450 45.100 0.131 0.000 1.535 237 G HN 0.761 nan 8.290 nan 0.000 0.500 238 K N -1.329 119.105 120.400 0.057 0.000 3.529 238 K HA 0.155 4.461 4.320 -0.024 0.000 0.412 238 K C -1.357 175.123 176.600 -0.200 0.000 1.132 238 K CA -0.901 55.388 56.287 0.002 0.000 0.912 238 K CB -0.132 32.358 32.500 -0.017 0.000 1.396 238 K HN 0.156 nan 8.250 nan 0.000 0.478 239 S N 0.861 116.327 115.700 -0.390 0.000 2.474 239 S HA 0.279 4.735 4.470 -0.024 0.000 0.276 239 S C -0.592 173.822 174.600 -0.311 0.000 1.227 239 S CA -0.201 57.599 58.200 -0.666 0.000 1.050 239 S CB 0.562 63.315 63.200 -0.746 0.000 0.939 239 S HN 0.567 nan 8.310 nan 0.000 0.490 240 S N 3.988 119.546 115.700 -0.237 0.000 2.422 240 S HA 0.335 4.791 4.470 -0.024 0.000 0.308 240 S C 1.064 175.618 174.600 -0.077 0.000 1.097 240 S CA -0.803 57.330 58.200 -0.111 0.000 1.099 240 S CB 0.770 63.939 63.200 -0.050 0.000 0.976 240 S HN 0.776 nan 8.310 nan 0.000 0.471 241 S N 3.694 119.355 115.700 -0.065 0.000 2.423 241 S HA -0.111 4.345 4.470 -0.024 0.000 0.231 241 S C 2.171 176.758 174.600 -0.021 0.000 1.014 241 S CA 1.225 59.400 58.200 -0.041 0.000 0.965 241 S CB -0.326 62.851 63.200 -0.037 0.000 0.785 241 S HN 0.940 nan 8.310 nan 0.000 0.495 242 S N 1.567 117.255 115.700 -0.021 0.000 2.387 242 S HA -0.014 4.442 4.470 -0.024 0.000 0.226 242 S C 1.780 176.375 174.600 -0.007 0.000 1.026 242 S CA 0.974 59.165 58.200 -0.015 0.000 0.972 242 S CB -0.601 62.589 63.200 -0.017 0.000 0.814 242 S HN 0.338 nan 8.310 nan 0.000 0.477 243 V N 0.987 120.907 119.914 0.010 0.000 2.878 243 V HA 0.395 4.501 4.120 -0.024 0.000 0.250 243 V C 1.801 177.935 176.094 0.067 0.000 1.075 243 V CA 0.638 62.955 62.300 0.027 0.000 1.096 243 V CB -0.907 30.962 31.823 0.077 0.000 0.724 243 V HN 0.821 nan 8.190 nan 0.000 0.467 244 G N -0.724 108.130 108.800 0.091 0.000 2.145 244 G HA2 0.303 4.249 3.960 -0.024 0.000 0.176 244 G HA3 0.303 4.249 3.960 -0.024 0.000 0.176 244 G C 0.276 175.313 174.900 0.228 0.000 1.013 244 G CA -0.289 44.889 45.100 0.129 0.000 0.689 244 G HN 1.438 nan 8.290 nan 0.000 0.506 245 G N -1.773 107.098 108.800 0.119 0.000 2.359 245 G HA2 0.497 4.443 3.960 -0.024 0.000 0.293 245 G HA3 0.497 4.443 3.960 -0.024 0.000 0.293 245 G C -0.679 174.078 174.900 -0.239 0.000 1.300 245 G CA -0.483 44.608 45.100 -0.016 0.000 0.888 245 G HN 0.815 nan 8.290 nan 0.000 0.541 246 Y N -0.004 120.058 120.300 -0.397 0.000 2.526 246 Y HA 0.380 4.918 4.550 -0.021 0.000 0.330 246 Y C 1.269 176.789 175.900 -0.633 0.000 1.156 246 Y CA 0.763 58.470 58.100 -0.655 0.000 1.419 246 Y CB 1.105 38.780 38.460 -1.308 0.000 1.250 246 Y HN 0.699 nan 8.280 nan 0.000 0.540 247 V N 2.842 122.594 119.914 -0.269 0.000 2.823 247 V HA 0.872 4.977 4.120 -0.024 0.000 0.312 247 V C -1.046 175.016 176.094 -0.052 0.000 1.072 247 V CA -1.237 60.978 62.300 -0.142 0.000 0.937 247 V CB 1.898 33.681 31.823 -0.067 0.000 1.013 247 V HN 0.621 nan 8.190 nan 0.000 0.430 248 F N 1.281 121.171 119.950 -0.101 0.000 2.645 248 F HA 1.000 5.515 4.527 -0.019 0.000 0.310 248 F C -3.264 172.565 175.800 0.050 0.000 1.102 248 F CA -2.898 55.095 58.000 -0.011 0.000 0.952 248 F CB 1.272 40.303 39.000 0.052 0.000 1.326 248 F HN 0.355 nan 8.300 nan 0.000 0.456 249 P HA 0.141 nan 4.420 nan 0.000 0.267 249 P C 0.268 177.599 177.300 0.051 0.000 1.205 249 P CA -0.144 62.977 63.100 0.035 0.000 0.765 249 P CB 0.767 32.547 31.700 0.133 0.000 0.828 250 c N 1.631 120.178 118.600 -0.087 0.000 2.409 250 c HA -0.120 4.436 4.570 -0.024 0.000 0.284 250 c C 2.742 176.940 174.090 0.180 0.000 1.354 250 c CA 1.732 58.065 56.329 0.006 0.000 1.787 250 c CB -1.702 40.796 42.510 -0.021 0.000 1.900 250 c HN 0.665 nan 8.230 nan 0.000 0.520 251 S N 0.773 116.562 115.700 0.149 0.000 2.447 251 S HA 0.121 4.577 4.470 -0.024 0.000 0.233 251 S C 0.967 175.674 174.600 0.178 0.000 1.006 251 S CA 0.824 59.106 58.200 0.138 0.000 0.957 251 S CB -0.226 63.032 63.200 0.096 0.000 0.773 251 S HN 0.583 nan 8.310 nan 0.000 0.507 252 A N 0.934 123.908 122.820 0.258 0.000 2.386 252 A HA 0.521 4.827 4.320 -0.024 0.000 0.248 252 A C 0.195 177.892 177.584 0.188 0.000 1.082 252 A CA -0.101 52.070 52.037 0.223 0.000 0.789 252 A CB 0.132 19.287 19.000 0.258 0.000 1.025 252 A HN 0.378 nan 8.150 nan 0.000 0.490 253 T N 2.798 117.420 114.554 0.112 0.000 2.743 253 T HA 0.469 4.805 4.350 -0.024 0.000 0.292 253 T C 0.023 174.744 174.700 0.035 0.000 0.972 253 T CA 0.033 62.183 62.100 0.083 0.000 0.967 253 T CB -0.030 68.873 68.868 0.059 0.000 0.926 253 T HN 0.425 nan 8.240 nan 0.000 0.459 254 L N 5.299 126.533 121.223 0.019 0.000 2.399 254 L HA 0.442 4.767 4.340 -0.024 0.000 0.266 254 L C -1.811 175.035 176.870 -0.040 0.000 1.114 254 L CA -2.241 52.564 54.840 -0.058 0.000 0.804 254 L CB 0.515 42.535 42.059 -0.065 0.000 1.146 254 L HN 0.380 nan 8.230 nan 0.000 0.451 255 P HA 0.146 nan 4.420 nan 0.000 0.274 255 P C -0.805 176.541 177.300 0.077 0.000 1.246 255 P CA -0.592 62.472 63.100 -0.060 0.000 0.795 255 P CB 0.680 32.267 31.700 -0.188 0.000 1.006 256 S N 0.222 115.958 115.700 0.060 0.000 2.634 256 S HA 0.537 4.992 4.470 -0.024 0.000 0.261 256 S C -0.673 174.066 174.600 0.231 0.000 1.271 256 S CA -0.387 57.865 58.200 0.086 0.000 0.985 256 S CB 0.128 63.326 63.200 -0.003 0.000 0.968 256 S HN 0.401 nan 8.310 nan 0.000 0.568 257 F N 0.230 120.195 119.950 0.024 0.000 2.579 257 F HA 0.467 4.980 4.527 -0.022 0.000 0.325 257 F C -0.558 175.289 175.800 0.079 0.000 1.162 257 F CA -0.186 57.841 58.000 0.046 0.000 0.946 257 F CB 1.789 40.721 39.000 -0.113 0.000 1.211 257 F HN 0.630 nan 8.300 nan 0.000 0.447 258 T N 6.907 121.224 114.554 -0.394 0.000 2.823 258 T HA 0.591 4.927 4.350 -0.024 0.000 0.279 258 T C -1.051 173.530 174.700 -0.199 0.000 0.998 258 T CA -0.245 61.722 62.100 -0.221 0.000 0.994 258 T CB 0.781 69.560 68.868 -0.148 0.000 0.960 258 T HN 0.385 nan 8.240 nan 0.000 0.448 259 F N -0.176 119.764 119.950 -0.017 0.000 2.563 259 F HA 0.860 5.375 4.527 -0.019 0.000 0.316 259 F C 0.240 176.124 175.800 0.139 0.000 1.076 259 F CA -1.525 56.543 58.000 0.113 0.000 0.921 259 F CB 0.897 40.068 39.000 0.285 0.000 1.209 259 F HN 0.617 nan 8.300 nan 0.000 0.462 260 G N 0.854 109.907 108.800 0.421 0.000 2.400 260 G HA2 0.546 4.492 3.960 -0.024 0.000 0.301 260 G HA3 0.546 4.492 3.960 -0.024 0.000 0.301 260 G C -1.632 173.395 174.900 0.212 0.000 1.154 260 G CA -0.878 44.376 45.100 0.256 0.000 0.852 260 G HN 0.696 nan 8.290 nan 0.000 0.511 261 V N 2.728 122.647 119.914 0.008 0.000 2.340 261 V HA 0.619 4.724 4.120 -0.024 0.000 0.277 261 V C 1.093 177.192 176.094 0.009 0.000 1.017 261 V CA 0.468 62.773 62.300 0.008 0.000 0.820 261 V CB 0.080 31.767 31.823 -0.228 0.000 1.028 261 V HN 1.604 nan 8.190 nan 0.000 0.436 262 G N 4.928 113.780 108.800 0.086 0.000 2.611 262 G HA2 -0.354 3.591 3.960 -0.024 0.000 0.301 262 G HA3 -0.354 3.591 3.960 -0.024 0.000 0.301 262 G C 1.270 176.157 174.900 -0.022 0.000 1.233 262 G CA 1.011 46.139 45.100 0.045 0.000 0.993 262 G HN 1.456 nan 8.290 nan 0.000 0.553 263 S N 0.620 116.286 115.700 -0.058 0.000 2.522 263 S HA 0.567 5.023 4.470 -0.024 0.000 0.227 263 S C 1.243 175.736 174.600 -0.178 0.000 0.986 263 S CA 1.365 59.493 58.200 -0.120 0.000 0.929 263 S CB -0.174 62.971 63.200 -0.091 0.000 0.769 263 S HN 2.087 nan 8.310 nan 0.000 0.529 264 A N 1.915 124.640 122.820 -0.157 0.000 2.271 264 A HA 0.763 5.068 4.320 -0.024 0.000 0.288 264 A C 0.151 177.583 177.584 -0.254 0.000 1.094 264 A CA -0.864 51.058 52.037 -0.191 0.000 0.828 264 A CB 0.633 19.536 19.000 -0.161 0.000 1.091 264 A HN 0.418 nan 8.150 nan 0.000 0.493 265 R N 0.604 120.940 120.500 -0.274 0.000 2.686 265 R HA 0.561 4.886 4.340 -0.024 0.000 0.286 265 R C -1.527 174.548 176.300 -0.376 0.000 0.969 265 R CA -0.600 55.307 56.100 -0.320 0.000 0.898 265 R CB 1.554 31.683 30.300 -0.285 0.000 1.183 265 R HN 0.555 nan 8.270 nan 0.000 0.456 266 I N 2.753 122.971 120.570 -0.586 0.000 2.418 266 I HA 0.279 4.435 4.170 -0.024 0.000 0.287 266 I C -0.175 175.645 176.117 -0.496 0.000 1.008 266 I CA -0.898 60.023 61.300 -0.633 0.000 1.104 266 I CB 2.073 39.448 38.000 -1.042 0.000 1.264 266 I HN 0.203 nan 8.210 nan 0.000 0.438 267 V N 7.431 127.184 119.914 -0.268 0.000 2.350 267 V HA 0.415 4.521 4.120 -0.024 0.000 0.276 267 V C 0.349 176.364 176.094 -0.132 0.000 1.028 267 V CA -0.465 61.737 62.300 -0.164 0.000 0.860 267 V CB 1.639 33.373 31.823 -0.149 0.000 0.990 267 V HN 0.419 nan 8.190 nan 0.000 0.453 268 I N 7.697 128.245 120.570 -0.036 0.000 2.315 268 I HA 0.337 4.493 4.170 -0.024 0.000 0.291 268 I C -2.281 173.708 176.117 -0.214 0.000 1.006 268 I CA -2.076 59.163 61.300 -0.102 0.000 1.265 268 I CB 1.796 39.876 38.000 0.132 0.000 1.387 268 I HN 0.393 nan 8.210 nan 0.000 0.475 269 P HA 0.022 nan 4.420 nan 0.000 0.268 269 P C 1.070 178.274 177.300 -0.160 0.000 1.204 269 P CA 0.037 62.914 63.100 -0.372 0.000 0.768 269 P CB 0.824 32.125 31.700 -0.665 0.000 0.842 270 G N 2.651 111.423 108.800 -0.047 0.000 2.503 270 G HA2 -0.309 3.637 3.960 -0.024 0.000 0.221 270 G HA3 -0.309 3.637 3.960 -0.024 0.000 0.221 270 G C 1.094 176.045 174.900 0.086 0.000 1.131 270 G CA 0.833 45.954 45.100 0.035 0.000 0.756 270 G HN 0.405 nan 8.290 nan 0.000 0.572 271 D N -0.927 119.534 120.400 0.101 0.000 2.178 271 D HA -0.050 4.576 4.640 -0.024 0.000 0.202 271 D C 1.915 178.378 176.300 0.272 0.000 0.974 271 D CA 0.527 54.649 54.000 0.203 0.000 0.841 271 D CB -0.157 40.754 40.800 0.185 0.000 0.953 271 D HN 0.372 nan 8.370 nan 0.000 0.478 272 Y N 0.046 120.256 120.300 -0.150 0.000 2.439 272 Y HA 0.092 4.633 4.550 -0.015 0.000 0.292 272 Y C 1.969 177.950 175.900 0.135 0.000 1.130 272 Y CA 0.136 58.173 58.100 -0.106 0.000 1.254 272 Y CB -0.293 38.078 38.460 -0.148 0.000 1.000 272 Y HN 0.045 nan 8.280 nan 0.000 0.554 273 I N -0.740 119.983 120.570 0.256 0.000 3.059 273 I HA -0.104 4.052 4.170 -0.024 0.000 0.270 273 I C 0.571 176.885 176.117 0.328 0.000 1.238 273 I CA 0.547 61.940 61.300 0.155 0.000 1.478 273 I CB -0.012 37.938 38.000 -0.083 0.000 1.097 273 I HN -0.065 nan 8.210 nan 0.000 0.455 274 D N 0.847 121.490 120.400 0.405 0.000 2.383 274 D HA -0.068 4.558 4.640 -0.024 0.000 0.245 274 D C 0.859 177.502 176.300 0.572 0.000 1.263 274 D CA 0.041 54.400 54.000 0.599 0.000 0.936 274 D CB 0.395 41.516 40.800 0.536 0.000 1.053 274 D HN 0.048 nan 8.370 nan 0.000 0.507 275 F N 3.183 123.389 119.950 0.426 0.000 2.128 275 F HA 0.169 4.681 4.527 -0.026 0.000 0.295 275 F C 1.378 177.359 175.800 0.302 0.000 1.100 275 F CA 1.529 59.737 58.000 0.347 0.000 1.260 275 F CB 0.012 39.239 39.000 0.377 0.000 1.009 275 F HN 0.477 nan 8.300 nan 0.000 0.476 276 G N -1.237 107.712 108.800 0.247 0.000 2.336 276 G HA2 0.244 4.190 3.960 -0.024 0.000 0.300 276 G HA3 0.244 4.190 3.960 -0.024 0.000 0.300 276 G C -3.119 171.827 174.900 0.076 0.000 1.375 276 G CA -0.826 44.310 45.100 0.059 0.000 0.885 276 G HN -0.055 nan 8.290 nan 0.000 0.599 277 P HA 0.234 nan 4.420 nan 0.000 0.274 277 P C 1.669 178.972 177.300 0.005 0.000 1.237 277 P CA -0.388 62.703 63.100 -0.015 0.000 0.793 277 P CB 1.049 32.729 31.700 -0.034 0.000 0.977 278 I N -0.856 119.713 120.570 -0.003 0.000 2.194 278 I HA -0.143 4.013 4.170 -0.024 0.000 0.246 278 I C 0.715 176.812 176.117 -0.033 0.000 1.093 278 I CA 1.709 63.002 61.300 -0.010 0.000 1.355 278 I CB -0.360 37.639 38.000 -0.003 0.000 1.046 278 I HN 0.283 nan 8.210 nan 0.000 0.413 279 S N -0.234 115.447 115.700 -0.032 0.000 2.546 279 S HA 0.384 4.840 4.470 -0.024 0.000 0.274 279 S C -0.252 174.327 174.600 -0.034 0.000 1.121 279 S CA -0.544 57.635 58.200 -0.035 0.000 0.887 279 S CB 1.701 64.882 63.200 -0.032 0.000 1.094 279 S HN 0.341 nan 8.310 nan 0.000 0.474 280 T N 2.768 117.300 114.554 -0.036 0.000 2.866 280 T HA 0.411 4.747 4.350 -0.024 0.000 0.293 280 T C 1.177 175.859 174.700 -0.031 0.000 1.005 280 T CA 1.556 63.634 62.100 -0.037 0.000 1.162 280 T CB -0.116 68.729 68.868 -0.038 0.000 0.968 280 T HN 1.693 nan 8.240 nan 0.000 0.530 281 G N 2.965 111.748 108.800 -0.029 0.000 2.165 281 G HA2 -0.173 3.773 3.960 -0.024 0.000 0.226 281 G HA3 -0.173 3.773 3.960 -0.024 0.000 0.226 281 G C 0.184 175.071 174.900 -0.023 0.000 1.035 281 G CA -0.226 44.859 45.100 -0.024 0.000 0.744 281 G HN 1.134 nan 8.290 nan 0.000 0.501 282 S N -2.162 113.484 115.700 -0.091 0.000 3.600 282 S HA -0.178 4.278 4.470 -0.024 0.000 0.857 282 S C 0.628 175.100 174.600 -0.213 0.000 1.227 282 S CA 0.717 58.826 58.200 -0.152 0.000 0.840 282 S CB -0.515 62.627 63.200 -0.096 0.000 0.781 282 S HN 1.514 nan 8.310 nan 0.000 0.284 283 c N 3.754 122.079 118.600 -0.459 0.000 2.667 283 c HA 0.729 5.285 4.570 -0.024 0.000 0.323 283 c C 0.023 173.927 174.090 -0.310 0.000 1.214 283 c CA -0.742 55.317 56.329 -0.450 0.000 1.721 283 c CB 1.134 43.208 42.510 -0.725 0.000 2.275 283 c HN 0.800 nan 8.230 nan 0.000 0.491 284 F N 1.881 121.793 119.950 -0.063 0.000 2.420 284 F HA 0.523 5.037 4.527 -0.022 0.000 0.352 284 F C 0.842 176.892 175.800 0.416 0.000 1.108 284 F CA 0.071 58.156 58.000 0.142 0.000 1.162 284 F CB 0.602 39.707 39.000 0.176 0.000 1.118 284 F HN 0.694 nan 8.300 nan 0.000 0.510 285 G N 3.260 111.972 108.800 -0.145 0.000 2.442 285 G HA2 0.363 4.309 3.960 -0.024 0.000 0.249 285 G HA3 0.363 4.309 3.960 -0.024 0.000 0.249 285 G C 0.822 175.753 174.900 0.052 0.000 1.263 285 G CA -0.199 45.042 45.100 0.235 0.000 0.846 285 G HN 1.029 nan 8.290 nan 0.000 0.555 286 G N 0.706 109.634 108.800 0.213 0.000 2.880 286 G HA2 0.168 4.114 3.960 -0.024 0.000 0.209 286 G HA3 0.168 4.114 3.960 -0.024 0.000 0.209 286 G C 0.547 175.304 174.900 -0.239 0.000 1.157 286 G CA -0.132 44.951 45.100 -0.027 0.000 0.779 286 G HN 0.554 nan 8.290 nan 0.000 0.539 287 I N 1.498 121.932 120.570 -0.227 0.000 2.359 287 I HA 0.312 4.468 4.170 -0.024 0.000 0.284 287 I C -0.679 175.352 176.117 -0.142 0.000 1.018 287 I CA -0.557 60.488 61.300 -0.426 0.000 1.173 287 I CB 1.421 38.908 38.000 -0.855 0.000 1.326 287 I HN -0.025 nan 8.210 nan 0.000 0.462 288 Q N 3.628 123.256 119.800 -0.287 0.000 2.416 288 Q HA 0.467 4.793 4.340 -0.024 0.000 0.279 288 Q C -0.281 175.737 176.000 0.030 0.000 1.101 288 Q CA -0.652 55.100 55.803 -0.085 0.000 0.830 288 Q CB 2.436 31.135 28.738 -0.065 0.000 1.402 288 Q HN 0.612 nan 8.270 nan 0.000 0.445 295 A N 2.112 124.936 122.820 0.007 0.000 1.896 295 A HA 0.115 4.421 4.320 -0.024 0.000 0.220 295 A C 2.174 179.752 177.584 -0.011 0.000 1.206 295 A CA 2.378 54.417 52.037 0.003 0.000 0.647 295 A CB -1.629 17.385 19.000 0.023 0.000 0.828 295 A HN 1.257 nan 8.150 nan 0.000 0.455 296 G N -1.362 107.428 108.800 -0.016 0.000 2.623 296 G HA2 0.135 4.081 3.960 -0.024 0.000 0.214 296 G HA3 0.135 4.081 3.960 -0.024 0.000 0.214 296 G C 1.398 176.263 174.900 -0.059 0.000 1.138 296 G CA 0.767 45.849 45.100 -0.029 0.000 0.794 296 G HN 0.494 nan 8.290 nan 0.000 0.535 297 I N -0.118 120.392 120.570 -0.100 0.000 2.400 297 I HA 0.164 4.320 4.170 -0.024 0.000 0.248 297 I C 2.267 178.340 176.117 -0.073 0.000 1.109 297 I CA 1.082 62.305 61.300 -0.129 0.000 1.425 297 I CB 0.187 38.043 38.000 -0.240 0.000 1.094 297 I HN 0.310 nan 8.210 nan 0.000 0.425 298 G N 1.450 110.216 108.800 -0.058 0.000 2.195 298 G HA2 -0.243 3.703 3.960 -0.024 0.000 0.224 298 G HA3 -0.243 3.703 3.960 -0.024 0.000 0.224 298 G C -0.044 174.839 174.900 -0.029 0.000 0.990 298 G CA 0.100 45.183 45.100 -0.029 0.000 0.639 298 G HN 0.298 nan 8.290 nan 0.000 0.514 299 I N 0.518 121.053 120.570 -0.057 0.000 2.775 299 I HA 0.505 4.661 4.170 -0.024 0.000 0.295 299 I C -0.903 175.156 176.117 -0.096 0.000 1.287 299 I CA -1.010 60.252 61.300 -0.063 0.000 1.029 299 I CB 1.563 39.523 38.000 -0.068 0.000 1.282 299 I HN 0.139 nan 8.210 nan 0.000 0.426 300 N N 6.891 125.527 118.700 -0.107 0.000 2.520 300 N HA 0.537 5.263 4.740 -0.024 0.000 0.273 300 N C -1.212 174.192 175.510 -0.177 0.000 1.155 300 N CA -0.010 52.938 53.050 -0.171 0.000 0.967 300 N CB 0.777 39.117 38.487 -0.245 0.000 1.092 300 N HN 0.356 nan 8.380 nan 0.000 0.457 301 I N 2.132 122.582 120.570 -0.199 0.000 2.448 301 I HA 0.225 4.380 4.170 -0.024 0.000 0.281 301 I C -0.851 175.145 176.117 -0.202 0.000 1.027 301 I CA -0.569 60.677 61.300 -0.090 0.000 1.111 301 I CB 0.776 38.810 38.000 0.057 0.000 1.236 301 I HN 0.405 nan 8.210 nan 0.000 0.452 302 F N 5.052 125.046 119.950 0.073 0.000 2.619 302 F HA 0.354 4.865 4.527 -0.026 0.000 0.350 302 F C 1.324 177.207 175.800 0.138 0.000 1.259 302 F CA -0.120 57.924 58.000 0.074 0.000 1.204 302 F CB 0.271 39.381 39.000 0.182 0.000 1.556 302 F HN 0.485 nan 8.300 nan 0.000 0.650 303 G N 1.126 110.020 108.800 0.158 0.000 2.509 303 G HA2 0.038 3.983 3.960 -0.024 0.000 0.269 303 G HA3 0.038 3.983 3.960 -0.024 0.000 0.269 303 G C 0.727 175.738 174.900 0.185 0.000 1.416 303 G CA -0.424 44.782 45.100 0.178 0.000 1.052 303 G HN 0.352 nan 8.290 nan 0.000 0.542 304 D N -0.884 119.630 120.400 0.190 0.000 2.149 304 D HA -0.162 4.464 4.640 -0.024 0.000 0.194 304 D C 2.665 179.099 176.300 0.224 0.000 1.001 304 D CA 1.109 55.246 54.000 0.229 0.000 0.849 304 D CB -0.462 40.542 40.800 0.340 0.000 0.939 304 D HN 0.054 nan 8.370 nan 0.000 0.449 305 V N 1.204 121.222 119.914 0.174 0.000 2.490 305 V HA -0.230 3.876 4.120 -0.024 0.000 0.250 305 V C 2.457 178.696 176.094 0.243 0.000 1.061 305 V CA 1.800 64.215 62.300 0.193 0.000 1.064 305 V CB -0.659 31.209 31.823 0.074 0.000 0.670 305 V HN 0.221 nan 8.190 nan 0.000 0.461 306 A N -0.259 122.695 122.820 0.224 0.000 1.874 306 A HA -0.002 4.304 4.320 -0.024 0.000 0.214 306 A C 2.146 179.970 177.584 0.400 0.000 1.189 306 A CA 1.136 53.377 52.037 0.340 0.000 0.615 306 A CB -0.424 18.737 19.000 0.269 0.000 0.830 306 A HN 0.462 nan 8.150 nan 0.000 0.443 307 L N 0.406 121.820 121.223 0.318 0.000 2.079 307 L HA -0.232 4.094 4.340 -0.024 0.000 0.210 307 L C 2.522 179.499 176.870 0.177 0.000 1.081 307 L CA 1.970 56.957 54.840 0.245 0.000 0.752 307 L CB -0.583 41.578 42.059 0.170 0.000 0.896 307 L HN 0.587 nan 8.230 nan 0.000 0.433 308 K N 0.533 121.053 120.400 0.199 0.000 2.432 308 K HA 0.015 4.321 4.320 -0.024 0.000 0.196 308 K C 1.746 178.544 176.600 0.330 0.000 1.038 308 K CA 1.016 57.411 56.287 0.181 0.000 0.986 308 K CB -0.064 32.518 32.500 0.136 0.000 0.782 308 K HN 0.196 nan 8.250 nan 0.000 0.485 309 A N 1.010 124.064 122.820 0.391 0.000 2.208 309 A HA 0.381 4.687 4.320 -0.024 0.000 0.209 309 A C 0.972 178.667 177.584 0.186 0.000 1.161 309 A CA 0.436 52.649 52.037 0.292 0.000 0.782 309 A CB -0.061 19.037 19.000 0.162 0.000 0.816 309 A HN 0.490 nan 8.150 nan 0.000 0.477 310 A N -1.454 121.489 122.820 0.205 0.000 2.483 310 A HA 0.697 5.003 4.320 -0.024 0.000 0.286 310 A C -1.060 176.584 177.584 0.099 0.000 1.207 310 A CA -0.614 51.518 52.037 0.158 0.000 0.764 310 A CB 0.537 19.698 19.000 0.270 0.000 1.341 310 A HN 0.512 nan 8.150 nan 0.000 0.428 311 F N 1.159 121.043 119.950 -0.110 0.000 2.405 311 F HA 0.597 5.109 4.527 -0.025 0.000 0.355 311 F C -0.690 174.867 175.800 -0.404 0.000 1.121 311 F CA -0.320 57.551 58.000 -0.216 0.000 1.112 311 F CB 1.274 40.162 39.000 -0.187 0.000 1.126 311 F HN 0.292 nan 8.300 nan 0.000 0.481 312 V N 6.667 125.999 119.914 -0.970 0.000 2.540 312 V HA 0.469 4.574 4.120 -0.024 0.000 0.302 312 V C -0.741 174.658 176.094 -1.158 0.000 1.035 312 V CA -0.975 60.681 62.300 -1.074 0.000 0.873 312 V CB 1.482 32.705 31.823 -1.000 0.000 0.992 312 V HN 0.541 nan 8.190 nan 0.000 0.428 313 V N 4.907 124.137 119.914 -1.140 0.000 2.357 313 V HA 0.457 4.563 4.120 -0.024 0.000 0.284 313 V C -0.712 174.744 176.094 -1.063 0.000 1.018 313 V CA -0.311 61.464 62.300 -0.875 0.000 0.841 313 V CB 1.182 32.720 31.823 -0.476 0.000 0.991 313 V HN 0.692 nan 8.190 nan 0.000 0.437 314 F N 3.787 123.039 119.950 -1.162 0.000 2.368 314 F HA 0.366 4.879 4.527 -0.023 0.000 0.362 314 F C 0.648 176.041 175.800 -0.678 0.000 1.137 314 F CA -0.536 56.596 58.000 -1.446 0.000 1.161 314 F CB 0.531 37.857 39.000 -2.789 0.000 1.265 314 F HN 0.485 nan 8.300 nan 0.000 0.530 315 N N 2.095 120.783 118.700 -0.019 0.000 2.437 315 N HA 0.249 4.975 4.740 -0.024 0.000 0.243 315 N C 0.801 176.634 175.510 0.538 0.000 1.041 315 N CA -0.223 52.967 53.050 0.234 0.000 0.940 315 N CB 1.284 39.866 38.487 0.158 0.000 1.133 315 N HN 0.648 nan 8.380 nan 0.000 0.506 316 G N 2.106 111.319 108.800 0.688 0.000 3.262 316 G HA2 0.281 4.227 3.960 -0.024 0.000 0.228 316 G HA3 0.281 4.227 3.960 -0.024 0.000 0.228 316 G C 0.556 175.665 174.900 0.348 0.000 1.197 316 G CA 0.066 45.603 45.100 0.728 0.000 0.819 316 G HN 0.799 nan 8.290 nan 0.000 0.531 317 A N -0.166 122.806 122.820 0.254 0.000 2.475 317 A HA 0.352 4.657 4.320 -0.024 0.000 0.239 317 A C 1.629 179.282 177.584 0.115 0.000 1.087 317 A CA 0.543 52.661 52.037 0.135 0.000 0.779 317 A CB -0.001 19.055 19.000 0.093 0.000 1.036 317 A HN 0.234 nan 8.150 nan 0.000 0.506 318 T N 1.944 116.537 114.554 0.065 0.000 3.523 318 T HA 0.096 4.432 4.350 -0.024 0.000 0.270 318 T C -1.950 172.769 174.700 0.032 0.000 1.226 318 T CA 1.233 63.357 62.100 0.041 0.000 1.007 318 T CB -1.566 67.314 68.868 0.019 0.000 0.886 318 T HN 0.670 nan 8.240 nan 0.000 0.600 319 P HA 0.542 nan 4.420 nan 0.000 0.357 319 P C -1.212 176.227 177.300 0.231 0.000 1.392 319 P CA -0.619 62.620 63.100 0.232 0.000 1.388 319 P CB 2.315 34.161 31.700 0.244 0.000 2.484 320 T N -1.401 113.336 114.554 0.305 0.000 2.841 320 T HA 0.735 5.071 4.350 -0.024 0.000 0.296 320 T C -1.316 173.552 174.700 0.280 0.000 1.166 320 T CA -0.801 61.458 62.100 0.264 0.000 1.007 320 T CB 1.298 70.270 68.868 0.175 0.000 1.253 320 T HN 0.288 nan 8.240 nan 0.000 0.511 321 L N 0.982 122.282 121.223 0.128 0.000 2.362 321 L HA 0.820 5.146 4.340 -0.024 0.000 0.275 321 L C 0.150 176.828 176.870 -0.320 0.000 0.998 321 L CA -0.265 54.411 54.840 -0.273 0.000 0.820 321 L CB 1.429 43.231 42.059 -0.428 0.000 1.270 321 L HN 1.161 nan 8.230 nan 0.000 0.415 322 G N 3.169 111.593 108.800 -0.626 0.000 2.416 322 G HA2 0.634 4.580 3.960 -0.024 0.000 0.329 322 G HA3 0.634 4.580 3.960 -0.024 0.000 0.329 322 G C -1.622 172.730 174.900 -0.913 0.000 1.173 322 G CA -0.230 44.298 45.100 -0.952 0.000 0.929 322 G HN 0.319 nan 8.290 nan 0.000 0.475 323 F N 0.660 120.237 119.950 -0.622 0.000 2.547 323 F HA 0.687 5.200 4.527 -0.024 0.000 0.316 323 F C 0.360 175.937 175.800 -0.373 0.000 1.121 323 F CA -0.681 57.048 58.000 -0.451 0.000 0.911 323 F CB 2.749 41.521 39.000 -0.380 0.000 1.179 323 F HN 0.680 nan 8.300 nan 0.000 0.443 324 A N 1.793 124.542 122.820 -0.118 0.000 2.386 324 A HA 0.748 5.053 4.320 -0.024 0.000 0.311 324 A C -0.581 177.006 177.584 0.005 0.000 1.068 324 A CA -0.703 51.262 52.037 -0.120 0.000 0.743 324 A CB 1.120 19.930 19.000 -0.317 0.000 1.258 324 A HN 0.605 nan 8.150 nan 0.000 0.429 325 S N 0.961 116.661 115.700 0.001 0.000 2.572 325 S HA 0.415 4.871 4.470 -0.024 0.000 0.279 325 S C 0.278 174.917 174.600 0.065 0.000 1.341 325 S CA -0.106 58.099 58.200 0.008 0.000 1.043 325 S CB 0.391 63.572 63.200 -0.032 0.000 0.887 325 S HN 0.732 nan 8.310 nan 0.000 0.516 326 K N 0.000 120.439 120.400 0.065 0.000 2.780 326 K HA 0.000 4.306 4.320 -0.024 0.000 0.191 326 K CA 0.000 56.335 56.287 0.080 0.000 0.838 326 K CB 0.000 32.579 32.500 0.131 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543