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 3hp2_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLXX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPPL DATA SEQUENCE DQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.639 176.600 0.066 0.000 1.382 4 E CA 0.000 56.428 56.400 0.047 0.000 0.976 4 E CB 0.000 29.721 29.700 0.036 0.000 0.812 5 R N 1.865 122.415 120.500 0.084 0.000 2.340 5 R HA 0.432 4.773 4.340 0.003 0.000 0.300 5 R C -1.765 174.609 176.300 0.123 0.000 1.069 5 R CA -1.011 55.168 56.100 0.132 0.000 0.984 5 R CB 0.337 30.726 30.300 0.149 0.000 1.003 5 R HN 0.296 nan 8.270 nan 0.000 0.459 6 P HA 0.156 nan 4.420 nan 0.000 0.277 6 P C -0.899 176.475 177.300 0.123 0.000 1.271 6 P CA -0.442 62.680 63.100 0.037 0.000 0.795 6 P CB 0.670 32.300 31.700 -0.116 0.000 1.101 7 T N 1.052 115.635 114.554 0.049 0.000 2.780 7 T HA 0.339 4.691 4.350 0.003 0.000 0.294 7 T C -0.051 174.713 174.700 0.106 0.000 0.949 7 T CA 0.231 62.408 62.100 0.127 0.000 1.074 7 T CB -0.357 68.553 68.868 0.071 0.000 0.910 7 T HN 0.111 nan 8.240 nan 0.000 0.501 8 F N 2.832 122.817 119.950 0.058 0.000 2.403 8 F HA 0.582 5.110 4.527 0.002 0.000 0.326 8 F C 0.084 175.995 175.800 0.185 0.000 1.081 8 F CA -0.943 57.099 58.000 0.070 0.000 1.041 8 F CB 0.969 39.978 39.000 0.015 0.000 1.234 8 F HN 0.565 nan 8.300 nan 0.000 0.503 9 Y N -0.459 119.941 120.300 0.166 0.000 2.524 9 Y HA 0.695 5.246 4.550 0.003 0.000 0.347 9 Y C -1.057 174.941 175.900 0.164 0.000 1.005 9 Y CA -1.821 56.359 58.100 0.134 0.000 1.025 9 Y CB 1.122 39.625 38.460 0.072 0.000 1.275 9 Y HN 0.602 nan 8.280 nan 0.000 0.460 10 R N 2.891 123.479 120.500 0.148 0.000 2.532 10 R HA 0.598 4.940 4.340 0.003 0.000 0.295 10 R C -1.206 175.171 176.300 0.128 0.000 0.968 10 R CA -0.530 55.628 56.100 0.097 0.000 0.916 10 R CB 1.466 31.840 30.300 0.125 0.000 1.124 10 R HN 1.040 nan 8.270 nan 0.000 0.463 11 Q N 1.475 121.352 119.800 0.128 0.000 2.575 11 Q HA 0.266 4.608 4.340 0.003 0.000 0.290 11 Q C -1.731 174.384 176.000 0.191 0.000 0.963 11 Q CA -1.044 54.851 55.803 0.154 0.000 0.783 11 Q CB 1.768 30.597 28.738 0.151 0.000 1.467 11 Q HN 0.592 nan 8.270 nan 0.000 0.402 12 E N 1.612 121.908 120.200 0.160 0.000 2.151 12 E HA 0.538 4.890 4.350 0.003 0.000 0.275 12 E C -1.522 175.171 176.600 0.155 0.000 0.936 12 E CA -0.628 55.876 56.400 0.174 0.000 0.777 12 E CB 1.152 30.924 29.700 0.119 0.000 1.108 12 E HN 0.548 nan 8.360 nan 0.000 0.401 13 L N 4.786 126.137 121.223 0.214 0.000 2.406 13 L HA 0.374 4.716 4.340 0.003 0.000 0.270 13 L C -0.712 176.254 176.870 0.161 0.000 0.982 13 L CA -0.943 53.968 54.840 0.119 0.000 0.843 13 L CB 1.490 43.524 42.059 -0.041 0.000 1.225 13 L HN 0.644 nan 8.230 nan 0.000 0.412 14 N N 2.446 121.204 118.700 0.098 0.000 2.727 14 N HA -0.224 4.517 4.740 0.003 0.000 0.251 14 N C 0.491 176.059 175.510 0.097 0.000 1.040 14 N CA 1.081 54.183 53.050 0.087 0.000 0.712 14 N CB -0.902 37.635 38.487 0.084 0.000 0.912 14 N HN 0.726 nan 8.380 nan 0.000 0.545 15 K N -2.991 117.462 120.400 0.087 0.000 3.274 15 K HA -0.216 4.105 4.320 0.003 0.000 0.300 15 K C -1.017 175.628 176.600 0.075 0.000 1.230 15 K CA 1.891 58.219 56.287 0.068 0.000 0.884 15 K CB -1.517 31.008 32.500 0.042 0.000 1.242 15 K HN 0.546 nan 8.250 nan 0.000 0.467 16 T N 0.668 115.302 114.554 0.133 0.000 2.807 16 T HA 0.603 4.955 4.350 0.003 0.000 0.279 16 T C 0.178 174.991 174.700 0.189 0.000 0.993 16 T CA -0.662 61.505 62.100 0.112 0.000 0.970 16 T CB 1.004 69.962 68.868 0.150 0.000 0.950 16 T HN 0.188 nan 8.240 nan 0.000 0.441 17 I N 2.453 123.066 120.570 0.071 0.000 2.441 17 I HA 0.309 4.480 4.170 0.003 0.000 0.287 17 I C -0.723 175.446 176.117 0.087 0.000 1.049 17 I CA -0.276 61.101 61.300 0.129 0.000 1.381 17 I CB 0.626 38.672 38.000 0.077 0.000 1.409 17 I HN 0.552 nan 8.210 nan 0.000 0.523 18 W N 5.154 126.532 121.300 0.129 0.000 2.411 18 W HA 0.461 5.122 4.660 0.003 0.000 0.317 18 W C -0.503 176.055 176.519 0.066 0.000 1.030 18 W CA -0.417 57.046 57.345 0.197 0.000 1.239 18 W CB 1.139 30.676 29.460 0.129 0.000 1.304 18 W HN 0.370 nan 8.180 nan 0.000 0.437 19 E N 3.364 123.712 120.200 0.246 0.000 2.145 19 E HA 0.471 4.823 4.350 0.003 0.000 0.262 19 E C -0.632 175.996 176.600 0.047 0.000 0.883 19 E CA -0.871 55.604 56.400 0.125 0.000 0.748 19 E CB 1.684 31.501 29.700 0.194 0.000 1.140 19 E HN 0.275 nan 8.360 nan 0.000 0.417 20 V N 0.073 119.905 119.914 -0.137 0.000 3.078 20 V HA 0.646 4.768 4.120 0.003 0.000 0.311 20 V C -2.916 172.748 176.094 -0.717 0.000 1.138 20 V CA -3.186 58.857 62.300 -0.428 0.000 1.007 20 V CB 1.954 33.645 31.823 -0.221 0.000 1.045 20 V HN 0.315 nan 8.190 nan 0.000 0.432 21 P HA 0.236 nan 4.420 nan 0.000 0.269 21 P C 0.460 177.622 177.300 -0.231 0.000 1.215 21 P CA 0.161 62.715 63.100 -0.910 0.000 0.780 21 P CB 0.494 31.639 31.700 -0.926 0.000 0.898 22 E N 1.502 121.645 120.200 -0.096 0.000 2.265 22 E HA -0.235 4.117 4.350 0.003 0.000 0.196 22 E C 1.880 178.418 176.600 -0.102 0.000 0.996 22 E CA 0.623 57.023 56.400 0.000 0.000 0.832 22 E CB -0.144 29.506 29.700 -0.083 0.000 0.756 22 E HN 0.409 nan 8.360 nan 0.000 0.491 23 R N 0.479 120.821 120.500 -0.264 0.000 2.139 23 R HA -0.178 4.164 4.340 0.003 0.000 0.243 23 R C 0.133 176.200 176.300 -0.388 0.000 1.145 23 R CA 1.226 57.091 56.100 -0.391 0.000 0.976 23 R CB -0.467 29.470 30.300 -0.605 0.000 0.866 23 R HN 0.081 nan 8.270 nan 0.000 0.449 24 Y N 1.653 121.946 120.300 -0.011 0.000 2.383 24 Y HA 0.322 4.874 4.550 0.003 0.000 0.344 24 Y C 0.144 176.147 175.900 0.170 0.000 0.986 24 Y CA -1.003 57.131 58.100 0.055 0.000 1.175 24 Y CB 1.090 39.565 38.460 0.025 0.000 1.152 24 Y HN 0.080 nan 8.280 nan 0.000 0.511 25 Q N 1.835 121.823 119.800 0.313 0.000 2.416 25 Q HA 0.309 4.651 4.340 0.003 0.000 0.279 25 Q C -0.268 175.864 176.000 0.221 0.000 1.101 25 Q CA -0.952 55.001 55.803 0.249 0.000 0.830 25 Q CB 1.722 30.566 28.738 0.177 0.000 1.402 25 Q HN 0.730 nan 8.270 nan 0.000 0.445 26 N N 0.356 119.144 118.700 0.146 0.000 2.727 26 N HA -0.190 4.551 4.740 0.003 0.000 0.251 26 N C -0.885 174.659 175.510 0.057 0.000 1.040 26 N CA 0.317 53.415 53.050 0.081 0.000 0.712 26 N CB -1.265 37.251 38.487 0.048 0.000 0.912 26 N HN 0.362 nan 8.380 nan 0.000 0.545 27 L N 0.456 121.705 121.223 0.042 0.000 2.499 27 L HA 0.139 4.481 4.340 0.003 0.000 0.273 27 L C 1.003 177.795 176.870 -0.130 0.000 1.195 27 L CA 0.901 55.687 54.840 -0.090 0.000 0.882 27 L CB 0.883 42.822 42.059 -0.199 0.000 1.133 27 L HN 0.307 nan 8.230 nan 0.000 0.483 28 S N 4.752 120.354 115.700 -0.163 0.000 2.776 28 S HA 0.607 5.079 4.470 0.003 0.000 0.284 28 S C -2.727 171.775 174.600 -0.164 0.000 1.160 28 S CA -1.377 56.746 58.200 -0.128 0.000 1.051 28 S CB 1.326 64.487 63.200 -0.065 0.000 1.037 28 S HN 0.264 nan 8.310 nan 0.000 0.485 29 P HA 0.066 nan 4.420 nan 0.000 0.265 29 P C 0.801 178.060 177.300 -0.068 0.000 1.193 29 P CA -0.227 62.793 63.100 -0.133 0.000 0.765 29 P CB 0.764 32.419 31.700 -0.075 0.000 0.823 30 V N 0.722 120.609 119.914 -0.046 0.000 3.572 30 V HA 0.628 4.750 4.120 0.003 0.000 0.260 30 V C 0.674 176.766 176.094 -0.003 0.000 1.324 30 V CA 1.016 63.303 62.300 -0.022 0.000 1.068 30 V CB -0.126 31.683 31.823 -0.023 0.000 0.837 30 V HN 0.697 nan 8.190 nan 0.000 0.450 31 G N 0.005 108.813 108.800 0.014 0.000 2.360 31 G HA2 0.483 4.444 3.960 0.003 0.000 0.276 31 G HA3 0.483 4.444 3.960 0.003 0.000 0.276 31 G C -1.070 173.853 174.900 0.037 0.000 1.256 31 G CA 0.254 45.365 45.100 0.020 0.000 0.890 31 G HN 1.306 nan 8.290 nan 0.000 0.486 32 S N -1.510 114.197 115.700 0.012 0.000 2.548 32 S HA 0.654 5.126 4.470 0.003 0.000 0.278 32 S C -0.293 174.279 174.600 -0.047 0.000 1.150 32 S CA 0.783 58.978 58.200 -0.007 0.000 0.907 32 S CB 1.280 64.474 63.200 -0.010 0.000 1.108 32 S HN 2.326 nan 8.310 nan 0.000 0.459 33 G N 1.593 110.342 108.800 -0.086 0.000 4.849 33 G HA2 0.681 4.643 3.960 0.003 0.000 0.247 33 G HA3 0.681 4.643 3.960 0.003 0.000 0.247 33 G C 0.712 175.423 174.900 -0.316 0.000 1.128 33 G CA 0.340 45.359 45.100 -0.134 0.000 0.864 33 G HN 1.983 nan 8.290 nan 0.000 0.567 34 A N 0.137 122.743 122.820 -0.358 0.000 1.475 34 A HA -0.305 4.017 4.320 0.003 0.000 0.222 34 A C 1.205 178.445 177.584 -0.572 0.000 0.487 34 A CA 1.778 53.450 52.037 -0.608 0.000 1.107 34 A CB -1.735 16.613 19.000 -1.087 0.000 1.460 34 A HN 0.891 nan 8.150 nan 0.000 0.719 35 Y N 0.716 120.815 120.300 -0.335 0.000 2.507 35 Y HA 0.499 5.050 4.550 0.002 0.000 0.254 35 Y C 1.414 177.127 175.900 -0.311 0.000 1.171 35 Y CA 0.265 58.127 58.100 -0.397 0.000 1.238 35 Y CB 0.809 38.894 38.460 -0.625 0.000 1.148 35 Y HN 1.134 nan 8.280 nan 0.000 0.525 36 G N -0.707 108.010 108.800 -0.139 0.000 2.349 36 G HA2 0.396 4.357 3.960 0.003 0.000 0.294 36 G HA3 0.396 4.357 3.960 0.003 0.000 0.294 36 G C -1.586 173.268 174.900 -0.077 0.000 1.380 36 G CA -0.830 44.187 45.100 -0.138 0.000 0.811 36 G HN -0.129 nan 8.290 nan 0.000 0.519 37 S N -1.438 114.238 115.700 -0.040 0.000 2.568 37 S HA 0.813 5.284 4.470 0.003 0.000 0.302 37 S C -0.462 174.316 174.600 0.297 0.000 1.082 37 S CA -0.624 57.654 58.200 0.130 0.000 1.009 37 S CB 1.923 65.261 63.200 0.231 0.000 1.069 37 S HN 0.819 nan 8.310 nan 0.000 0.500 38 V N 1.221 121.302 119.914 0.278 0.000 2.656 38 V HA 0.524 4.645 4.120 0.003 0.000 0.307 38 V C -0.579 175.560 176.094 0.075 0.000 1.051 38 V CA -0.634 61.806 62.300 0.235 0.000 0.893 38 V CB 1.558 33.443 31.823 0.102 0.000 0.999 38 V HN 1.019 nan 8.190 nan 0.000 0.426 39 C N 3.122 122.370 119.300 -0.087 0.000 2.507 39 C HA 0.847 5.308 4.460 0.003 0.000 0.319 39 C C 0.723 175.627 174.990 -0.144 0.000 1.208 39 C CA -0.783 58.058 59.018 -0.296 0.000 1.619 39 C CB 1.322 28.601 27.740 -0.768 0.000 2.230 39 C HN 1.035 nan 8.230 nan 0.000 0.492 40 A N 2.156 124.911 122.820 -0.109 0.000 2.388 40 A HA 0.796 5.117 4.320 0.003 0.000 0.257 40 A C 0.067 177.628 177.584 -0.039 0.000 1.095 40 A CA 0.219 52.222 52.037 -0.056 0.000 0.791 40 A CB 0.323 19.303 19.000 -0.034 0.000 1.029 40 A HN 1.489 nan 8.150 nan 0.000 0.489 41 A N 0.871 123.705 122.820 0.022 0.000 2.569 41 A HA 0.727 5.049 4.320 0.003 0.000 0.290 41 A C -1.291 176.414 177.584 0.202 0.000 1.136 41 A CA -0.479 51.621 52.037 0.104 0.000 0.710 41 A CB 0.851 19.917 19.000 0.110 0.000 1.303 41 A HN 1.353 nan 8.150 nan 0.000 0.413 42 F N 1.311 121.320 119.950 0.099 0.000 2.411 42 F HA 0.492 5.020 4.527 0.003 0.000 0.352 42 F C -0.281 175.608 175.800 0.148 0.000 1.123 42 F CA -0.631 57.428 58.000 0.098 0.000 1.044 42 F CB 1.244 40.276 39.000 0.053 0.000 1.135 42 F HN 0.520 nan 8.300 nan 0.000 0.461 43 D N 4.247 124.398 120.400 -0.414 0.000 2.393 43 D HA 0.075 4.717 4.640 0.003 0.000 0.232 43 D C 1.243 177.181 176.300 -0.602 0.000 1.192 43 D CA 0.073 53.897 54.000 -0.293 0.000 0.882 43 D CB 1.199 41.954 40.800 -0.076 0.000 1.038 43 D HN 0.713 nan 8.370 nan 0.000 0.499 44 T N 1.180 115.533 114.554 -0.334 0.000 2.962 44 T HA -0.159 4.193 4.350 0.003 0.000 0.270 44 T C 1.686 176.297 174.700 -0.148 0.000 1.088 44 T CA 0.836 62.852 62.100 -0.140 0.000 1.127 44 T CB 0.061 68.936 68.868 0.012 0.000 0.883 44 T HN 0.355 nan 8.240 nan 0.000 0.493 45 K N 1.306 121.588 120.400 -0.197 0.000 2.057 45 K HA -0.107 4.215 4.320 0.003 0.000 0.206 45 K C 2.421 178.957 176.600 -0.107 0.000 1.050 45 K CA 1.792 57.997 56.287 -0.136 0.000 0.935 45 K CB -0.197 32.216 32.500 -0.144 0.000 0.715 45 K HN 0.612 nan 8.250 nan 0.000 0.439 46 T N -4.614 109.855 114.554 -0.141 0.000 2.990 46 T HA 0.216 4.568 4.350 0.003 0.000 0.249 46 T C 1.255 175.879 174.700 -0.125 0.000 1.039 46 T CA 0.540 62.578 62.100 -0.103 0.000 1.036 46 T CB 0.665 69.491 68.868 -0.070 0.000 0.994 46 T HN 0.334 nan 8.240 nan 0.000 0.489 47 G N 1.396 110.026 108.800 -0.285 0.000 2.143 47 G HA2 -0.175 3.786 3.960 0.003 0.000 0.249 47 G HA3 -0.175 3.786 3.960 0.003 0.000 0.249 47 G C -0.120 174.630 174.900 -0.251 0.000 0.981 47 G CA 0.289 45.230 45.100 -0.265 0.000 0.665 47 G HN 0.630 nan 8.290 nan 0.000 0.528 48 L N -0.460 120.587 121.223 -0.294 0.000 2.334 48 L HA 0.646 4.987 4.340 0.003 0.000 0.270 48 L C 1.024 177.832 176.870 -0.104 0.000 1.018 48 L CA -1.212 53.592 54.840 -0.060 0.000 0.811 48 L CB 1.205 43.314 42.059 0.083 0.000 1.271 48 L HN 0.061 nan 8.230 nan 0.000 0.443 49 R N 0.781 121.319 120.500 0.063 0.000 2.357 49 R HA 0.488 4.830 4.340 0.003 0.000 0.296 49 R C -0.711 175.574 176.300 -0.025 0.000 1.052 49 R CA -0.399 55.731 56.100 0.050 0.000 0.988 49 R CB 1.392 31.730 30.300 0.063 0.000 1.025 49 R HN 0.468 nan 8.270 nan 0.000 0.469 50 V N -1.036 118.879 119.914 0.001 0.000 3.001 50 V HA 0.892 5.013 4.120 0.003 0.000 0.314 50 V C -0.504 175.569 176.094 -0.035 0.000 1.099 50 V CA -1.242 61.051 62.300 -0.011 0.000 0.989 50 V CB 1.993 33.847 31.823 0.052 0.000 1.040 50 V HN 0.807 nan 8.190 nan 0.000 0.434 51 A N 2.222 125.019 122.820 -0.038 0.000 2.276 51 A HA 0.820 5.141 4.320 0.003 0.000 0.316 51 A C -0.537 177.046 177.584 -0.003 0.000 1.229 51 A CA -0.615 51.409 52.037 -0.022 0.000 0.851 51 A CB 1.163 20.153 19.000 -0.017 0.000 1.165 51 A HN 1.341 nan 8.150 nan 0.000 0.513 52 V N 3.285 123.218 119.914 0.031 0.000 2.357 52 V HA 0.364 4.485 4.120 0.003 0.000 0.284 52 V C 0.174 176.441 176.094 0.289 0.000 1.018 52 V CA -0.607 61.767 62.300 0.124 0.000 0.841 52 V CB 1.279 33.209 31.823 0.179 0.000 0.991 52 V HN 0.901 nan 8.190 nan 0.000 0.437 53 K N 4.433 124.936 120.400 0.171 0.000 2.213 53 K HA 0.447 4.769 4.320 0.003 0.000 0.270 53 K C -0.369 176.174 176.600 -0.095 0.000 1.002 53 K CA -0.675 55.681 56.287 0.115 0.000 0.868 53 K CB 1.083 33.595 32.500 0.021 0.000 1.093 53 K HN 0.638 nan 8.250 nan 0.000 0.454 54 K N 6.397 126.594 120.400 -0.338 0.000 2.263 54 K HA 0.226 4.548 4.320 0.003 0.000 0.272 54 K C -0.510 175.737 176.600 -0.588 0.000 1.033 54 K CA -0.548 55.206 56.287 -0.889 0.000 0.884 54 K CB 0.608 32.177 32.500 -1.551 0.000 1.107 54 K HN 0.609 nan 8.250 nan 0.000 0.460 55 L N 3.725 124.626 121.223 -0.537 0.000 2.455 55 L HA 0.057 4.399 4.340 0.003 0.000 0.272 55 L C 0.486 177.120 176.870 -0.393 0.000 1.174 55 L CA -0.184 54.421 54.840 -0.392 0.000 0.869 55 L CB 0.918 42.753 42.059 -0.374 0.000 1.130 55 L HN 0.728 nan 8.230 nan 0.000 0.474 56 S N 4.288 119.823 115.700 -0.275 0.000 2.489 56 S HA 0.341 4.813 4.470 0.003 0.000 0.277 56 S C 0.338 174.848 174.600 -0.151 0.000 1.230 56 S CA -0.909 57.163 58.200 -0.213 0.000 1.053 56 S CB 1.284 64.405 63.200 -0.133 0.000 0.955 56 S HN 0.650 nan 8.310 nan 0.000 0.488 57 R N 0.776 121.166 120.500 -0.185 0.000 3.264 57 R HA -0.098 4.244 4.340 0.003 0.000 0.251 57 R C -2.098 174.093 176.300 -0.182 0.000 0.971 57 R CA 0.640 56.641 56.100 -0.164 0.000 0.658 57 R CB -2.584 27.635 30.300 -0.135 0.000 1.095 57 R HN 0.640 nan 8.270 nan 0.000 0.443 58 P HA -0.144 nan 4.420 nan 0.000 0.219 58 P C 0.655 177.499 177.300 -0.761 0.000 1.146 58 P CA 1.290 63.936 63.100 -0.757 0.000 0.808 58 P CB 0.003 30.931 31.700 -1.286 0.000 0.779 59 F N -0.778 119.115 119.950 -0.095 0.000 2.855 59 F HA 0.333 4.862 4.527 0.002 0.000 0.317 59 F C 2.242 177.987 175.800 -0.091 0.000 1.169 59 F CA -0.575 57.380 58.000 -0.075 0.000 1.299 59 F CB -0.084 38.850 39.000 -0.109 0.000 0.962 59 F HN -0.140 nan 8.300 nan 0.000 0.506 60 Q N 1.394 121.148 119.800 -0.077 0.000 2.167 60 Q HA -0.073 4.269 4.340 0.003 0.000 0.202 60 Q C 0.469 176.386 176.000 -0.138 0.000 0.970 60 Q CA 1.318 56.994 55.803 -0.211 0.000 0.855 60 Q CB 0.369 28.757 28.738 -0.584 0.000 0.911 60 Q HN 0.475 nan 8.270 nan 0.000 0.438 61 S N -2.347 113.317 115.700 -0.060 0.000 2.643 61 S HA 0.271 4.742 4.470 0.003 0.000 0.270 61 S C 0.699 175.345 174.600 0.077 0.000 1.166 61 S CA -0.829 57.373 58.200 0.004 0.000 0.815 61 S CB 0.148 63.335 63.200 -0.021 0.000 1.139 61 S HN 0.091 nan 8.310 nan 0.000 0.472 62 I N 1.097 121.720 120.570 0.088 0.000 2.194 62 I HA -0.149 4.023 4.170 0.003 0.000 0.246 62 I C 2.114 178.221 176.117 -0.016 0.000 1.093 62 I CA 1.349 62.718 61.300 0.115 0.000 1.355 62 I CB -1.336 36.755 38.000 0.151 0.000 1.046 62 I HN 0.599 nan 8.210 nan 0.000 0.413 63 I N 0.280 120.851 120.570 0.001 0.000 2.142 63 I HA -0.269 3.903 4.170 0.003 0.000 0.240 63 I C 2.627 178.683 176.117 -0.102 0.000 1.078 63 I CA 1.644 62.912 61.300 -0.053 0.000 1.343 63 I CB -1.715 36.289 38.000 0.006 0.000 1.046 63 I HN 0.232 nan 8.210 nan 0.000 0.405 64 H N 0.920 119.892 119.070 -0.164 0.000 2.352 64 H HA -0.075 4.482 4.556 0.002 0.000 0.299 64 H C 2.248 177.454 175.328 -0.203 0.000 1.097 64 H CA 1.921 57.844 56.048 -0.208 0.000 1.311 64 H CB -0.246 29.414 29.762 -0.169 0.000 1.377 64 H HN 0.346 nan 8.280 nan 0.000 0.504 65 A N 0.599 123.440 122.820 0.034 0.000 1.873 65 A HA -0.199 4.123 4.320 0.003 0.000 0.215 65 A C 2.216 179.721 177.584 -0.131 0.000 1.186 65 A CA 1.799 53.921 52.037 0.141 0.000 0.616 65 A CB -0.465 18.738 19.000 0.338 0.000 0.823 65 A HN 0.390 nan 8.150 nan 0.000 0.442 66 K N -0.655 119.373 120.400 -0.619 0.000 2.097 66 K HA -0.133 4.188 4.320 0.003 0.000 0.206 66 K C 2.346 178.716 176.600 -0.384 0.000 1.049 66 K CA 1.309 56.990 56.287 -1.009 0.000 0.933 66 K CB -0.182 31.595 32.500 -1.205 0.000 0.717 66 K HN 0.396 nan 8.250 nan 0.000 0.442 67 R N -0.103 120.211 120.500 -0.309 0.000 2.081 67 R HA -0.108 4.234 4.340 0.003 0.000 0.235 67 R C 1.965 178.138 176.300 -0.212 0.000 1.131 67 R CA 1.997 57.928 56.100 -0.280 0.000 0.960 67 R CB -0.264 29.741 30.300 -0.491 0.000 0.856 67 R HN 0.259 nan 8.270 nan 0.000 0.436 68 T N -0.014 114.424 114.554 -0.193 0.000 2.708 68 T HA -0.204 4.148 4.350 0.003 0.000 0.266 68 T C 1.380 176.092 174.700 0.020 0.000 1.037 68 T CA 1.545 63.570 62.100 -0.126 0.000 1.146 68 T CB -0.514 68.245 68.868 -0.183 0.000 0.865 68 T HN 0.333 nan 8.240 nan 0.000 0.435 69 Y N 2.367 122.647 120.300 -0.032 0.000 2.097 69 Y HA -0.193 4.359 4.550 0.002 0.000 0.282 69 Y C 2.719 178.542 175.900 -0.127 0.000 1.152 69 Y CA 1.729 59.816 58.100 -0.021 0.000 1.136 69 Y CB -0.350 38.125 38.460 0.024 0.000 0.975 69 Y HN -0.008 nan 8.280 nan 0.000 0.498 70 R N 0.407 120.845 120.500 -0.104 0.000 2.096 70 R HA -0.248 4.093 4.340 0.003 0.000 0.240 70 R C 2.346 178.633 176.300 -0.022 0.000 1.139 70 R CA 2.159 58.253 56.100 -0.010 0.000 0.952 70 R CB -0.523 29.914 30.300 0.228 0.000 0.854 70 R HN 0.574 nan 8.270 nan 0.000 0.436 71 E N 0.015 120.206 120.200 -0.015 0.000 2.072 71 E HA -0.195 4.157 4.350 0.003 0.000 0.191 71 E C 2.017 178.601 176.600 -0.026 0.000 0.985 71 E CA 0.983 57.397 56.400 0.022 0.000 0.801 71 E CB -0.040 29.700 29.700 0.067 0.000 0.750 71 E HN 0.256 nan 8.360 nan 0.000 0.452 72 L N 1.465 122.647 121.223 -0.069 0.000 2.017 72 L HA -0.166 4.176 4.340 0.003 0.000 0.208 72 L C 2.230 179.050 176.870 -0.083 0.000 1.073 72 L CA 1.692 56.492 54.840 -0.067 0.000 0.745 72 L CB -0.519 41.518 42.059 -0.037 0.000 0.894 72 L HN 0.030 nan 8.230 nan 0.000 0.432 73 R N -0.454 119.917 120.500 -0.215 0.000 2.091 73 R HA -0.122 4.219 4.340 0.003 0.000 0.238 73 R C 2.335 178.681 176.300 0.077 0.000 1.136 73 R CA 1.656 57.673 56.100 -0.139 0.000 0.959 73 R CB -1.049 29.020 30.300 -0.385 0.000 0.856 73 R HN 0.413 nan 8.270 nan 0.000 0.437 74 L N 0.462 121.705 121.223 0.035 0.000 1.994 74 L HA -0.179 4.162 4.340 0.003 0.000 0.208 74 L C 2.526 179.389 176.870 -0.011 0.000 1.071 74 L CA 1.254 56.059 54.840 -0.059 0.000 0.745 74 L CB -0.447 41.573 42.059 -0.065 0.000 0.892 74 L HN 0.121 nan 8.230 nan 0.000 0.431 75 L N -0.652 120.578 121.223 0.013 0.000 2.141 75 L HA -0.212 4.130 4.340 0.003 0.000 0.209 75 L C 2.543 179.470 176.870 0.095 0.000 1.094 75 L CA 1.209 56.071 54.840 0.037 0.000 0.763 75 L CB -0.404 41.665 42.059 0.016 0.000 0.908 75 L HN 0.198 nan 8.230 nan 0.000 0.437 76 K N -1.121 119.355 120.400 0.126 0.000 2.209 76 K HA -0.217 4.104 4.320 0.003 0.000 0.204 76 K C 1.980 178.699 176.600 0.199 0.000 1.048 76 K CA 1.193 57.607 56.287 0.213 0.000 0.940 76 K CB -0.117 32.518 32.500 0.226 0.000 0.729 76 K HN 0.292 nan 8.250 nan 0.000 0.451 77 H N -0.257 118.859 119.070 0.077 0.000 2.415 77 H HA 0.128 4.686 4.556 0.003 0.000 0.297 77 H C 0.145 175.532 175.328 0.098 0.000 1.048 77 H CA 0.476 56.566 56.048 0.069 0.000 1.365 77 H CB 0.356 30.093 29.762 -0.041 0.000 1.421 77 H HN -0.099 nan 8.280 nan 0.000 0.533 78 M N 2.088 121.766 119.600 0.131 0.000 2.350 78 M HA 0.094 4.576 4.480 0.003 0.000 0.338 78 M C -0.646 175.694 176.300 0.066 0.000 1.559 78 M CA 0.772 56.168 55.300 0.161 0.000 1.217 78 M CB 0.013 32.677 32.600 0.107 0.000 1.808 78 M HN 0.177 nan 8.290 nan 0.000 0.458 79 K N 3.263 123.689 120.400 0.042 0.000 2.624 79 K HA 0.342 4.663 4.320 0.003 0.000 0.200 79 K C -0.807 175.642 176.600 -0.252 0.000 1.036 79 K CA -0.358 55.893 56.287 -0.060 0.000 1.029 79 K CB 1.347 33.840 32.500 -0.012 0.000 1.317 79 K HN 0.561 nan 8.250 nan 0.000 0.555 80 H N 0.987 119.784 119.070 -0.455 0.000 3.038 80 H HA 0.111 4.668 4.556 0.003 0.000 0.362 80 H C 0.000 175.143 175.328 -0.309 0.000 1.167 80 H CA -0.304 55.397 56.048 -0.578 0.000 1.197 80 H CB 1.696 30.753 29.762 -1.175 0.000 1.840 80 H HN 0.425 nan 8.280 nan 0.000 0.540 81 E N 2.060 121.933 120.200 -0.545 0.000 2.160 81 E HA -0.176 4.176 4.350 0.003 0.000 0.195 81 E C 0.220 176.768 176.600 -0.086 0.000 0.991 81 E CA 1.431 57.669 56.400 -0.269 0.000 0.810 81 E CB 0.166 29.692 29.700 -0.290 0.000 0.742 81 E HN 0.500 nan 8.360 nan 0.000 0.466 82 N N -0.391 118.374 118.700 0.108 0.000 2.238 82 N HA 0.092 4.834 4.740 0.003 0.000 0.222 82 N C -1.297 174.225 175.510 0.020 0.000 1.133 82 N CA -0.207 52.885 53.050 0.069 0.000 0.854 82 N CB 1.387 39.902 38.487 0.047 0.000 1.041 82 N HN -0.166 nan 8.380 nan 0.000 0.510 83 V N 1.251 121.177 119.914 0.020 0.000 2.709 83 V HA 0.330 4.451 4.120 0.003 0.000 0.308 83 V C -0.129 175.958 176.094 -0.011 0.000 1.062 83 V CA -0.992 61.292 62.300 -0.027 0.000 0.901 83 V CB 2.293 34.078 31.823 -0.062 0.000 1.003 83 V HN 0.098 nan 8.190 nan 0.000 0.425 84 I N 3.701 124.271 120.570 -0.000 0.000 2.598 84 I HA 0.353 4.524 4.170 0.003 0.000 0.284 84 I C 0.983 177.114 176.117 0.023 0.000 1.140 84 I CA 1.043 62.353 61.300 0.016 0.000 1.420 84 I CB 0.636 38.647 38.000 0.018 0.000 1.387 84 I HN 0.838 nan 8.210 nan 0.000 0.553 85 G N 6.572 115.395 108.800 0.038 0.000 3.140 85 G HA2 0.693 4.654 3.960 0.003 0.000 0.271 85 G HA3 0.693 4.654 3.960 0.003 0.000 0.271 85 G C -1.048 173.898 174.900 0.077 0.000 1.370 85 G CA -0.778 44.357 45.100 0.057 0.000 1.014 85 G HN 0.425 nan 8.290 nan 0.000 0.541 86 L N 0.877 122.174 121.223 0.122 0.000 2.282 86 L HA 0.362 4.704 4.340 0.003 0.000 0.288 86 L C 1.002 178.020 176.870 0.247 0.000 1.033 86 L CA -0.574 54.342 54.840 0.126 0.000 0.807 86 L CB 1.931 44.026 42.059 0.060 0.000 1.209 86 L HN 0.432 nan 8.230 nan 0.000 0.423 87 L N 1.446 122.784 121.223 0.192 0.000 2.162 87 L HA 0.124 4.465 4.340 0.003 0.000 0.205 87 L C 0.119 177.207 176.870 0.362 0.000 1.086 87 L CA 0.972 55.969 54.840 0.262 0.000 0.778 87 L CB 0.069 42.248 42.059 0.201 0.000 0.928 87 L HN 0.638 nan 8.230 nan 0.000 0.446 88 D N -1.806 118.663 120.400 0.114 0.000 2.706 88 D HA 0.415 5.056 4.640 0.003 0.000 0.225 88 D C -1.460 174.634 176.300 -0.344 0.000 1.241 88 D CA -0.192 53.817 54.000 0.015 0.000 0.784 88 D CB 2.421 43.430 40.800 0.350 0.000 1.521 88 D HN -0.299 nan 8.370 nan 0.000 0.461 89 V N 2.580 122.206 119.914 -0.480 0.000 2.638 89 V HA 0.822 4.943 4.120 0.003 0.000 0.306 89 V C -0.600 175.528 176.094 0.057 0.000 1.052 89 V CA -0.829 61.285 62.300 -0.309 0.000 0.885 89 V CB 1.273 32.844 31.823 -0.420 0.000 0.999 89 V HN 0.520 nan 8.190 nan 0.000 0.424 90 F N 0.704 120.723 119.950 0.114 0.000 2.645 90 F HA 0.909 5.438 4.527 0.003 0.000 0.310 90 F C -0.656 175.360 175.800 0.360 0.000 1.102 90 F CA -0.831 57.306 58.000 0.229 0.000 0.952 90 F CB 2.026 41.173 39.000 0.246 0.000 1.326 90 F HN 0.472 nan 8.300 nan 0.000 0.456 91 T N 1.420 116.349 114.554 0.624 0.000 2.909 91 T HA 0.497 4.848 4.350 0.003 0.000 0.299 91 T C -2.279 172.667 174.700 0.409 0.000 1.073 91 T CA -1.924 60.527 62.100 0.586 0.000 0.999 91 T CB 1.976 71.204 68.868 0.600 0.000 1.098 91 T HN 0.574 nan 8.240 nan 0.000 0.477 92 P HA 0.163 nan 4.420 nan 0.000 0.229 92 P C 0.424 177.588 177.300 -0.227 0.000 1.160 92 P CA 0.099 62.865 63.100 -0.557 0.000 0.777 92 P CB -0.212 31.276 31.700 -0.354 0.000 0.814 93 A N 1.024 123.888 122.820 0.075 0.000 2.567 93 A HA 0.001 4.322 4.320 0.003 0.000 0.240 93 A C 1.321 178.968 177.584 0.105 0.000 1.053 93 A CA 0.121 52.235 52.037 0.128 0.000 0.755 93 A CB -0.357 18.827 19.000 0.306 0.000 0.978 93 A HN 0.050 nan 8.150 nan 0.000 0.507 94 R N 0.480 121.015 120.500 0.058 0.000 2.334 94 R HA 0.113 4.454 4.340 0.003 0.000 0.216 94 R C 0.122 176.480 176.300 0.097 0.000 0.905 94 R CA 0.871 57.014 56.100 0.071 0.000 1.064 94 R CB 0.093 30.411 30.300 0.029 0.000 1.046 94 R HN 0.921 nan 8.270 nan 0.000 0.508 95 S N -1.867 113.865 115.700 0.053 0.000 2.607 95 S HA 0.125 4.596 4.470 0.003 0.000 0.273 95 S C 0.322 174.716 174.600 -0.344 0.000 1.148 95 S CA -0.918 57.255 58.200 -0.046 0.000 0.833 95 S CB 1.178 64.353 63.200 -0.041 0.000 1.130 95 S HN -0.006 nan 8.310 nan 0.000 0.470 96 L N 1.634 122.503 121.223 -0.590 0.000 2.046 96 L HA -0.025 4.317 4.340 0.003 0.000 0.208 96 L C 2.674 179.357 176.870 -0.312 0.000 1.077 96 L CA 2.542 56.898 54.840 -0.806 0.000 0.747 96 L CB -1.063 40.666 42.059 -0.549 0.000 0.896 96 L HN 0.929 nan 8.230 nan 0.000 0.432 97 E N -0.911 119.181 120.200 -0.181 0.000 2.106 97 E HA -0.264 4.087 4.350 0.003 0.000 0.192 97 E C 1.843 178.413 176.600 -0.050 0.000 0.984 97 E CA 1.369 57.711 56.400 -0.097 0.000 0.806 97 E CB -0.713 28.945 29.700 -0.070 0.000 0.750 97 E HN 0.669 nan 8.360 nan 0.000 0.458 98 E N 0.358 120.538 120.200 -0.033 0.000 2.204 98 E HA -0.075 4.276 4.350 0.003 0.000 0.195 98 E C 0.110 176.770 176.600 0.100 0.000 0.990 98 E CA 0.064 56.478 56.400 0.023 0.000 0.821 98 E CB -0.187 29.531 29.700 0.030 0.000 0.750 98 E HN 0.243 nan 8.360 nan 0.000 0.477 99 F N 1.484 121.368 119.950 -0.109 0.000 2.506 99 F HA -0.034 4.494 4.527 0.003 0.000 0.369 99 F C 0.845 176.711 175.800 0.110 0.000 1.114 99 F CA 0.034 58.025 58.000 -0.016 0.000 1.121 99 F CB 0.248 39.140 39.000 -0.180 0.000 1.104 99 F HN -0.165 nan 8.300 nan 0.000 0.564 100 N N 3.061 121.746 118.700 -0.025 0.000 2.081 100 N HA 0.113 4.855 4.740 0.003 0.000 0.230 100 N C -1.905 173.514 175.510 -0.153 0.000 1.351 100 N CA -0.128 52.901 53.050 -0.036 0.000 0.840 100 N CB 0.406 38.897 38.487 0.005 0.000 1.189 100 N HN 0.452 nan 8.380 nan 0.000 0.503 101 D N -0.198 120.118 120.400 -0.141 0.000 2.947 101 D HA 0.377 5.019 4.640 0.003 0.000 0.224 101 D C -1.098 175.184 176.300 -0.030 0.000 1.230 101 D CA -0.242 53.662 54.000 -0.159 0.000 0.871 101 D CB 2.722 43.505 40.800 -0.028 0.000 1.671 101 D HN -0.238 nan 8.370 nan 0.000 0.507 102 V N 2.388 122.158 119.914 -0.239 0.000 2.531 102 V HA 0.427 4.549 4.120 0.003 0.000 0.301 102 V C -1.114 174.737 176.094 -0.405 0.000 1.034 102 V CA -0.729 61.504 62.300 -0.111 0.000 0.865 102 V CB 1.213 32.977 31.823 -0.098 0.000 0.995 102 V HN 0.392 nan 8.190 nan 0.000 0.424 103 Y N 4.537 124.579 120.300 -0.429 0.000 2.377 103 Y HA 0.741 5.293 4.550 0.003 0.000 0.339 103 Y C -0.055 175.481 175.900 -0.605 0.000 1.011 103 Y CA -0.883 56.831 58.100 -0.645 0.000 1.093 103 Y CB 1.725 39.461 38.460 -1.206 0.000 1.201 103 Y HN 0.431 nan 8.280 nan 0.000 0.455 104 L N 4.081 125.163 121.223 -0.235 0.000 2.346 104 L HA 0.822 5.163 4.340 0.003 0.000 0.274 104 L C -0.748 176.058 176.870 -0.106 0.000 1.007 104 L CA -1.209 53.524 54.840 -0.178 0.000 0.818 104 L CB 1.951 43.940 42.059 -0.116 0.000 1.284 104 L HN 0.442 nan 8.230 nan 0.000 0.424 105 V N 1.235 121.096 119.914 -0.088 0.000 2.656 105 V HA 0.799 4.921 4.120 0.003 0.000 0.307 105 V C -0.737 175.364 176.094 0.012 0.000 1.051 105 V CA 0.170 62.446 62.300 -0.041 0.000 0.893 105 V CB 2.205 33.965 31.823 -0.106 0.000 0.999 105 V HN 0.870 nan 8.190 nan 0.000 0.426 106 T N 2.894 117.466 114.554 0.029 0.000 2.841 106 T HA 0.442 4.794 4.350 0.003 0.000 0.296 106 T C -1.220 173.531 174.700 0.086 0.000 1.166 106 T CA -0.392 61.749 62.100 0.068 0.000 1.007 106 T CB 1.269 70.168 68.868 0.052 0.000 1.253 106 T HN 1.170 nan 8.240 nan 0.000 0.511 107 H N 1.936 121.024 119.070 0.030 0.000 2.886 107 H HA 0.420 4.977 4.556 0.002 0.000 0.329 107 H C -0.146 175.195 175.328 0.022 0.000 1.044 107 H CA -0.257 55.806 56.048 0.026 0.000 1.456 107 H CB 0.294 30.068 29.762 0.021 0.000 1.464 107 H HN 0.379 nan 8.280 nan 0.000 0.573 108 L N 5.886 126.776 121.223 -0.554 0.000 2.418 108 L HA -0.011 4.330 4.340 0.003 0.000 0.274 108 L C 0.539 177.129 176.870 -0.466 0.000 1.135 108 L CA 0.163 54.769 54.840 -0.389 0.000 0.870 108 L CB 0.276 42.183 42.059 -0.254 0.000 1.154 108 L HN 0.836 nan 8.230 nan 0.000 0.462 109 M N 3.273 122.763 119.600 -0.183 0.000 2.191 109 M HA 0.245 4.726 4.480 0.003 0.000 0.262 109 M C 1.570 177.839 176.300 -0.052 0.000 1.083 109 M CA 1.256 56.514 55.300 -0.070 0.000 1.154 109 M CB -1.227 31.366 32.600 -0.011 0.000 1.344 109 M HN 0.855 nan 8.290 nan 0.000 0.431 110 G N -0.099 108.673 108.800 -0.047 0.000 2.211 110 G HA2 0.041 4.003 3.960 0.003 0.000 0.201 110 G HA3 0.041 4.003 3.960 0.003 0.000 0.201 110 G C 0.152 175.043 174.900 -0.015 0.000 0.997 110 G CA 0.254 45.334 45.100 -0.032 0.000 0.652 110 G HN 0.895 nan 8.290 nan 0.000 0.500 111 A N -0.493 122.320 122.820 -0.012 0.000 2.599 111 A HA 0.765 5.086 4.320 0.003 0.000 0.290 111 A C -1.020 176.558 177.584 -0.011 0.000 1.101 111 A CA 0.380 52.412 52.037 -0.008 0.000 0.674 111 A CB 1.049 20.048 19.000 -0.001 0.000 1.277 111 A HN 1.120 nan 8.150 nan 0.000 0.419 112 D N -0.917 119.476 120.400 -0.012 0.000 2.533 112 D HA 0.524 5.166 4.640 0.003 0.000 0.247 112 D C 0.376 176.664 176.300 -0.020 0.000 1.056 112 D CA -0.710 53.277 54.000 -0.021 0.000 1.054 112 D CB 0.590 41.375 40.800 -0.025 0.000 1.400 112 D HN 0.256 nan 8.370 nan 0.000 0.533 113 L N -0.104 121.099 121.223 -0.033 0.000 2.465 113 L HA -0.025 4.317 4.340 0.003 0.000 0.224 113 L C 1.851 178.713 176.870 -0.013 0.000 1.145 113 L CA 0.369 55.194 54.840 -0.026 0.000 0.834 113 L CB -0.540 41.493 42.059 -0.043 0.000 0.944 113 L HN 0.509 nan 8.230 nan 0.000 0.451 114 N N 1.375 120.065 118.700 -0.016 0.000 2.058 114 N HA -0.206 4.535 4.740 0.003 0.000 0.191 114 N C 1.391 176.912 175.510 0.019 0.000 1.037 114 N CA 1.806 54.861 53.050 0.008 0.000 0.848 114 N CB -0.179 38.309 38.487 0.001 0.000 1.021 114 N HN 0.447 nan 8.380 nan 0.000 0.422 115 N N 0.057 118.762 118.700 0.008 0.000 2.205 115 N HA -0.105 4.637 4.740 0.003 0.000 0.186 115 N C 1.612 177.128 175.510 0.011 0.000 1.015 115 N CA 0.767 53.824 53.050 0.010 0.000 0.862 115 N CB 0.147 38.636 38.487 0.004 0.000 0.986 115 N HN 0.245 nan 8.380 nan 0.000 0.429 116 I N 0.546 121.121 120.570 0.008 0.000 2.270 116 I HA -0.106 4.066 4.170 0.003 0.000 0.239 116 I C 2.302 178.427 176.117 0.012 0.000 1.080 116 I CA 0.732 62.035 61.300 0.006 0.000 1.383 116 I CB -1.141 36.860 38.000 0.002 0.000 1.097 116 I HN -0.054 nan 8.210 nan 0.000 0.420 117 V N 1.124 121.051 119.914 0.021 0.000 2.277 117 V HA -0.275 3.846 4.120 0.003 0.000 0.253 117 V C 1.253 177.367 176.094 0.034 0.000 1.067 117 V CA 1.475 63.795 62.300 0.034 0.000 1.047 117 V CB -0.774 31.082 31.823 0.057 0.000 0.649 117 V HN 0.298 nan 8.190 nan 0.000 0.447 118 K N -0.968 119.454 120.400 0.037 0.000 2.453 118 K HA 0.062 4.384 4.320 0.003 0.000 0.280 118 K C 0.515 177.129 176.600 0.024 0.000 1.045 118 K CA 0.709 57.019 56.287 0.038 0.000 1.059 118 K CB -0.567 31.957 32.500 0.040 0.000 0.901 118 K HN 0.464 nan 8.250 nan 0.000 0.475 119 C N 2.581 121.895 119.300 0.022 0.000 4.331 119 C HA -0.188 4.273 4.460 0.003 0.000 0.293 119 C C -0.333 174.662 174.990 0.008 0.000 1.436 119 C CA 1.021 60.047 59.018 0.013 0.000 1.993 119 C CB -2.085 25.662 27.740 0.012 0.000 1.266 119 C HN 0.837 nan 8.230 nan 0.000 0.795 120 Q N -0.334 119.472 119.800 0.010 0.000 2.268 120 Q HA 0.518 4.859 4.340 0.003 0.000 0.266 120 Q C -0.701 175.305 176.000 0.009 0.000 1.006 120 Q CA -0.352 55.454 55.803 0.005 0.000 0.824 120 Q CB 1.005 29.742 28.738 -0.002 0.000 1.306 120 Q HN 0.446 nan 8.270 nan 0.000 0.424 121 K N 3.444 123.849 120.400 0.009 0.000 2.183 121 K HA 0.497 4.818 4.320 0.003 0.000 0.274 121 K C -1.199 175.413 176.600 0.019 0.000 1.009 121 K CA -0.536 55.761 56.287 0.017 0.000 0.888 121 K CB 0.666 33.175 32.500 0.016 0.000 1.078 121 K HN 0.479 nan 8.250 nan 0.000 0.459 122 L N 3.048 124.292 121.223 0.035 0.000 2.343 122 L HA 0.314 4.656 4.340 0.003 0.000 0.275 122 L C 0.487 177.410 176.870 0.089 0.000 1.056 122 L CA -0.250 54.617 54.840 0.045 0.000 0.804 122 L CB 1.487 43.585 42.059 0.065 0.000 1.203 122 L HN 0.832 nan 8.230 nan 0.000 0.440 123 T N -2.503 112.125 114.554 0.123 0.000 2.856 123 T HA 0.050 4.402 4.350 0.003 0.000 0.306 123 T C 0.845 175.665 174.700 0.200 0.000 1.062 123 T CA -0.291 61.909 62.100 0.167 0.000 1.083 123 T CB 0.520 69.518 68.868 0.215 0.000 0.984 123 T HN 0.664 nan 8.240 nan 0.000 0.542 124 D N 0.325 120.822 120.400 0.162 0.000 2.149 124 D HA -0.132 4.509 4.640 0.003 0.000 0.198 124 D C 1.541 177.934 176.300 0.155 0.000 0.990 124 D CA 1.350 55.455 54.000 0.175 0.000 0.839 124 D CB -0.086 40.806 40.800 0.153 0.000 0.948 124 D HN 0.619 nan 8.370 nan 0.000 0.460 125 D N -1.049 119.418 120.400 0.113 0.000 2.117 125 D HA -0.133 4.509 4.640 0.003 0.000 0.198 125 D C 1.765 178.090 176.300 0.041 0.000 0.982 125 D CA 0.980 55.000 54.000 0.034 0.000 0.828 125 D CB -0.364 40.401 40.800 -0.057 0.000 0.967 125 D HN 0.491 nan 8.370 nan 0.000 0.464 126 H N 0.034 119.193 119.070 0.149 0.000 2.428 126 H HA -0.006 4.551 4.556 0.002 0.000 0.296 126 H C 2.279 177.709 175.328 0.171 0.000 1.062 126 H CA 0.519 56.672 56.048 0.176 0.000 1.350 126 H CB -0.033 29.809 29.762 0.133 0.000 1.403 126 H HN -0.062 nan 8.280 nan 0.000 0.533 127 V N 0.733 120.811 119.914 0.273 0.000 2.343 127 V HA -0.273 3.849 4.120 0.003 0.000 0.247 127 V C 2.105 178.376 176.094 0.295 0.000 1.051 127 V CA 1.772 64.220 62.300 0.247 0.000 1.036 127 V CB -0.514 31.453 31.823 0.241 0.000 0.654 127 V HN 0.456 nan 8.190 nan 0.000 0.451 128 Q N -0.976 118.965 119.800 0.235 0.000 2.077 128 Q HA -0.246 4.096 4.340 0.003 0.000 0.206 128 Q C 2.184 178.333 176.000 0.248 0.000 0.989 128 Q CA 2.282 58.181 55.803 0.162 0.000 0.853 128 Q CB -0.311 28.386 28.738 -0.068 0.000 0.907 128 Q HN 0.635 nan 8.270 nan 0.000 0.418 129 F N 0.635 120.505 119.950 -0.133 0.000 2.163 129 F HA -0.153 4.376 4.527 0.003 0.000 0.297 129 F C 1.676 177.389 175.800 -0.145 0.000 1.094 129 F CA 0.790 58.520 58.000 -0.451 0.000 1.290 129 F CB -0.243 38.526 39.000 -0.384 0.000 1.017 129 F HN 0.006 nan 8.300 nan 0.000 0.483 130 L N 0.363 121.523 121.223 -0.104 0.000 1.994 130 L HA -0.225 4.116 4.340 0.003 0.000 0.208 130 L C 2.463 179.266 176.870 -0.112 0.000 1.071 130 L CA 1.436 56.173 54.840 -0.172 0.000 0.745 130 L CB -1.423 40.622 42.059 -0.022 0.000 0.892 130 L HN 0.120 nan 8.230 nan 0.000 0.431 131 I N -1.885 118.723 120.570 0.064 0.000 2.353 131 I HA -0.291 3.881 4.170 0.003 0.000 0.248 131 I C 2.495 178.558 176.117 -0.090 0.000 1.119 131 I CA 0.996 62.355 61.300 0.097 0.000 1.417 131 I CB -1.288 36.913 38.000 0.335 0.000 1.078 131 I HN 0.277 nan 8.210 nan 0.000 0.421 132 Y N 2.380 122.517 120.300 -0.273 0.000 2.114 132 Y HA -0.313 4.238 4.550 0.003 0.000 0.282 132 Y C 2.741 178.392 175.900 -0.415 0.000 1.165 132 Y CA 2.051 59.738 58.100 -0.689 0.000 1.148 132 Y CB -0.374 37.809 38.460 -0.462 0.000 0.972 132 Y HN 0.228 nan 8.280 nan 0.000 0.504 133 Q N -0.155 119.419 119.800 -0.377 0.000 2.084 133 Q HA -0.168 4.174 4.340 0.003 0.000 0.202 133 Q C 2.345 178.147 176.000 -0.331 0.000 0.978 133 Q CA 2.025 57.602 55.803 -0.377 0.000 0.844 133 Q CB -0.207 28.297 28.738 -0.390 0.000 0.898 133 Q HN 0.582 nan 8.270 nan 0.000 0.426 134 I N 0.532 120.932 120.570 -0.284 0.000 2.179 134 I HA -0.310 3.862 4.170 0.003 0.000 0.242 134 I C 2.124 178.079 176.117 -0.270 0.000 1.088 134 I CA 1.188 62.347 61.300 -0.233 0.000 1.357 134 I CB -0.251 37.647 38.000 -0.170 0.000 1.051 134 I HN 0.192 nan 8.210 nan 0.000 0.409 135 L N 0.068 121.095 121.223 -0.326 0.000 2.141 135 L HA -0.181 4.160 4.340 0.003 0.000 0.209 135 L C 2.745 179.401 176.870 -0.356 0.000 1.094 135 L CA 1.123 55.771 54.840 -0.321 0.000 0.763 135 L CB -0.519 41.329 42.059 -0.352 0.000 0.908 135 L HN 0.211 nan 8.230 nan 0.000 0.437 136 R N 0.230 120.445 120.500 -0.474 0.000 2.066 136 R HA -0.117 4.224 4.340 0.003 0.000 0.232 136 R C 2.317 178.438 176.300 -0.298 0.000 1.131 136 R CA 1.402 57.282 56.100 -0.366 0.000 0.955 136 R CB -0.503 29.524 30.300 -0.456 0.000 0.851 136 R HN 0.351 nan 8.270 nan 0.000 0.432 137 G N 1.161 109.774 108.800 -0.311 0.000 2.440 137 G HA2 -0.259 3.703 3.960 0.003 0.000 0.218 137 G HA3 -0.259 3.703 3.960 0.003 0.000 0.218 137 G C 1.459 176.155 174.900 -0.340 0.000 1.154 137 G CA 0.578 45.425 45.100 -0.422 0.000 0.767 137 G HN 0.241 nan 8.290 nan 0.000 0.552 138 L N 0.132 121.167 121.223 -0.314 0.000 2.093 138 L HA -0.032 4.309 4.340 0.003 0.000 0.208 138 L C 2.880 179.507 176.870 -0.405 0.000 1.085 138 L CA 1.534 56.124 54.840 -0.418 0.000 0.755 138 L CB -0.315 41.484 42.059 -0.434 0.000 0.904 138 L HN 0.317 nan 8.230 nan 0.000 0.435 139 K N -0.370 119.893 120.400 -0.228 0.000 2.063 139 K HA -0.288 4.034 4.320 0.003 0.000 0.208 139 K C 2.232 178.803 176.600 -0.049 0.000 1.048 139 K CA 1.880 58.114 56.287 -0.087 0.000 0.928 139 K CB -0.346 32.128 32.500 -0.043 0.000 0.713 139 K HN 0.204 nan 8.250 nan 0.000 0.442 140 Y N 1.211 121.357 120.300 -0.258 0.000 2.163 140 Y HA -0.171 4.381 4.550 0.003 0.000 0.288 140 Y C 1.866 177.684 175.900 -0.137 0.000 1.136 140 Y CA 1.768 59.734 58.100 -0.223 0.000 1.147 140 Y CB -0.117 38.037 38.460 -0.510 0.000 0.987 140 Y HN 0.005 nan 8.280 nan 0.000 0.509 141 I N -0.298 120.235 120.570 -0.061 0.000 2.179 141 I HA -0.378 3.793 4.170 0.003 0.000 0.242 141 I C 2.233 178.342 176.117 -0.015 0.000 1.088 141 I CA 1.950 63.209 61.300 -0.070 0.000 1.357 141 I CB -0.646 37.320 38.000 -0.058 0.000 1.051 141 I HN 0.340 nan 8.210 nan 0.000 0.409 142 H N -0.195 118.847 119.070 -0.047 0.000 2.456 142 H HA -0.134 4.424 4.556 0.003 0.000 0.296 142 H C 2.451 177.752 175.328 -0.046 0.000 1.079 142 H CA 1.173 57.204 56.048 -0.028 0.000 1.322 142 H CB 0.049 29.809 29.762 -0.005 0.000 1.388 142 H HN 0.396 nan 8.280 nan 0.000 0.538 143 S N 0.395 116.115 115.700 0.033 0.000 2.481 143 S HA 0.015 4.486 4.470 0.003 0.000 0.231 143 S C 1.960 176.534 174.600 -0.043 0.000 0.996 143 S CA 0.494 58.683 58.200 -0.019 0.000 0.942 143 S CB 0.153 63.318 63.200 -0.058 0.000 0.768 143 S HN 0.395 nan 8.310 nan 0.000 0.520 144 A N 1.068 123.846 122.820 -0.069 0.000 2.307 144 A HA 0.287 4.608 4.320 0.003 0.000 0.218 144 A C 0.402 178.017 177.584 0.051 0.000 1.228 144 A CA 0.181 52.210 52.037 -0.013 0.000 0.857 144 A CB -0.386 18.572 19.000 -0.069 0.000 0.897 144 A HN 0.370 nan 8.150 nan 0.000 0.495 145 D N -0.699 119.724 120.400 0.038 0.000 2.772 145 D HA -0.157 4.485 4.640 0.003 0.000 0.233 145 D C -0.274 176.059 176.300 0.055 0.000 1.143 145 D CA 1.070 55.091 54.000 0.035 0.000 0.700 145 D CB -1.454 39.355 40.800 0.015 0.000 1.076 145 D HN 0.579 nan 8.370 nan 0.000 0.430 146 I N 0.482 121.098 120.570 0.077 0.000 2.437 146 I HA 0.358 4.530 4.170 0.003 0.000 0.298 146 I C 0.915 177.120 176.117 0.146 0.000 0.984 146 I CA -0.794 60.554 61.300 0.081 0.000 1.214 146 I CB 1.494 39.507 38.000 0.021 0.000 1.365 146 I HN -0.159 nan 8.210 nan 0.000 0.469 147 I N 4.933 125.572 120.570 0.116 0.000 2.354 147 I HA 0.170 4.341 4.170 0.003 0.000 0.292 147 I C 1.215 177.429 176.117 0.163 0.000 0.989 147 I CA -0.506 60.902 61.300 0.181 0.000 1.188 147 I CB 1.453 39.547 38.000 0.158 0.000 1.342 147 I HN 0.686 nan 8.210 nan 0.000 0.457 148 H N 7.233 126.372 119.070 0.115 0.000 2.270 148 H HA -0.073 4.484 4.556 0.002 0.000 0.299 148 H C 1.095 176.435 175.328 0.020 0.000 1.077 148 H CA 2.306 58.368 56.048 0.023 0.000 1.294 148 H CB 0.434 30.192 29.762 -0.007 0.000 1.371 148 H HN 0.652 nan 8.280 nan 0.000 0.491 149 R N -1.243 119.424 120.500 0.278 0.000 3.590 149 R HA -0.173 4.168 4.340 0.003 0.000 0.463 149 R C -0.173 176.232 176.300 0.175 0.000 0.657 149 R CA 1.337 57.531 56.100 0.157 0.000 1.512 149 R CB -1.535 28.817 30.300 0.086 0.000 2.154 149 R HN 0.349 nan 8.270 nan 0.000 0.409 150 D N 0.531 121.147 120.400 0.360 0.000 2.837 150 D HA 0.273 4.914 4.640 0.003 0.000 0.340 150 D C -0.611 175.770 176.300 0.135 0.000 1.451 150 D CA -0.170 53.972 54.000 0.237 0.000 0.798 150 D CB 0.383 41.306 40.800 0.205 0.000 1.169 150 D HN 0.102 nan 8.370 nan 0.000 0.449 151 L N 1.952 123.146 121.223 -0.047 0.000 2.418 151 L HA 0.246 4.587 4.340 0.003 0.000 0.274 151 L C 0.586 177.360 176.870 -0.161 0.000 1.135 151 L CA 0.489 55.162 54.840 -0.278 0.000 0.870 151 L CB 0.323 42.209 42.059 -0.288 0.000 1.154 151 L HN 0.110 nan 8.230 nan 0.000 0.462 152 K N 2.607 122.842 120.400 -0.275 0.000 2.578 152 K HA 0.468 4.790 4.320 0.003 0.000 0.287 152 K C -2.754 173.599 176.600 -0.412 0.000 1.010 152 K CA -1.607 54.356 56.287 -0.539 0.000 0.889 152 K CB 1.374 33.595 32.500 -0.465 0.000 1.514 152 K HN -0.096 nan 8.250 nan 0.000 0.424 153 P HA -0.254 nan 4.420 nan 0.000 0.216 153 P C 1.373 178.589 177.300 -0.141 0.000 1.153 153 P CA 2.092 65.056 63.100 -0.227 0.000 0.858 153 P CB 0.024 31.632 31.700 -0.154 0.000 0.789 154 S N -1.509 114.115 115.700 -0.127 0.000 2.469 154 S HA -0.127 4.345 4.470 0.003 0.000 0.238 154 S C 1.545 176.112 174.600 -0.054 0.000 0.998 154 S CA 1.180 59.340 58.200 -0.068 0.000 0.957 154 S CB -1.496 61.676 63.200 -0.048 0.000 0.764 154 S HN 0.246 nan 8.310 nan 0.000 0.514 155 N N 0.428 119.079 118.700 -0.082 0.000 2.322 155 N HA 0.297 5.039 4.740 0.003 0.000 0.194 155 N C -0.823 174.637 175.510 -0.083 0.000 1.126 155 N CA -0.022 52.992 53.050 -0.059 0.000 0.845 155 N CB 0.129 38.572 38.487 -0.073 0.000 0.976 155 N HN 0.388 nan 8.380 nan 0.000 0.475 156 L N 1.339 122.506 121.223 -0.093 0.000 2.318 156 L HA 0.535 4.876 4.340 0.003 0.000 0.277 156 L C -0.428 176.406 176.870 -0.061 0.000 1.008 156 L CA -0.763 54.023 54.840 -0.090 0.000 0.846 156 L CB 1.436 43.429 42.059 -0.111 0.000 1.220 156 L HN -0.072 nan 8.230 nan 0.000 0.423 157 A N 4.089 126.881 122.820 -0.046 0.000 2.301 157 A HA 0.769 5.091 4.320 0.003 0.000 0.298 157 A C -0.392 177.175 177.584 -0.029 0.000 1.185 157 A CA -0.371 51.649 52.037 -0.029 0.000 0.830 157 A CB 1.052 20.043 19.000 -0.016 0.000 1.112 157 A HN 0.421 nan 8.150 nan 0.000 0.508 158 V N 3.645 123.548 119.914 -0.019 0.000 2.709 158 V HA 0.363 4.484 4.120 0.003 0.000 0.308 158 V C -0.412 175.689 176.094 0.012 0.000 1.062 158 V CA -0.913 61.381 62.300 -0.010 0.000 0.901 158 V CB 1.954 33.769 31.823 -0.013 0.000 1.003 158 V HN 1.111 nan 8.190 nan 0.000 0.425 159 N N 2.928 121.648 118.700 0.034 0.000 2.491 159 N HA 0.265 5.006 4.740 0.003 0.000 0.279 159 N C 0.950 176.499 175.510 0.065 0.000 1.236 159 N CA -0.656 52.425 53.050 0.052 0.000 0.982 159 N CB 0.447 38.985 38.487 0.085 0.000 1.194 159 N HN 0.645 nan 8.380 nan 0.000 0.582 160 E N -0.935 119.304 120.200 0.066 0.000 2.209 160 E HA -0.238 4.114 4.350 0.003 0.000 0.196 160 E C -0.179 176.477 176.600 0.094 0.000 0.993 160 E CA 1.232 57.673 56.400 0.069 0.000 0.819 160 E CB -0.436 29.300 29.700 0.060 0.000 0.745 160 E HN 0.627 nan 8.360 nan 0.000 0.477 161 D N 0.147 120.613 120.400 0.111 0.000 2.349 161 D HA 0.034 4.676 4.640 0.003 0.000 0.224 161 D C 0.116 176.550 176.300 0.223 0.000 1.029 161 D CA 0.386 54.475 54.000 0.147 0.000 0.879 161 D CB -0.131 40.754 40.800 0.141 0.000 0.906 161 D HN 0.192 nan 8.370 nan 0.000 0.528 162 C N 1.024 120.435 119.300 0.185 0.000 4.358 162 C HA -0.183 4.279 4.460 0.003 0.000 0.287 162 C C 0.584 175.635 174.990 0.101 0.000 1.414 162 C CA -0.109 59.025 59.018 0.192 0.000 1.949 162 C CB -2.606 25.344 27.740 0.350 0.000 1.274 162 C HN 0.381 nan 8.230 nan 0.000 0.793 163 E N -0.264 119.996 120.200 0.101 0.000 2.366 163 E HA 0.558 4.910 4.350 0.003 0.000 0.266 163 E C -0.082 176.478 176.600 -0.067 0.000 1.051 163 E CA -0.075 56.322 56.400 -0.005 0.000 0.884 163 E CB 0.984 30.731 29.700 0.077 0.000 1.006 163 E HN 0.568 nan 8.360 nan 0.000 0.417 164 L N 2.003 123.143 121.223 -0.139 0.000 2.401 164 L HA 0.501 4.843 4.340 0.003 0.000 0.266 164 L C -1.422 175.393 176.870 -0.092 0.000 0.991 164 L CA -0.578 54.188 54.840 -0.124 0.000 0.818 164 L CB 1.327 43.271 42.059 -0.192 0.000 1.321 164 L HN 0.405 nan 8.230 nan 0.000 0.413 165 K N 5.171 125.534 120.400 -0.061 0.000 2.422 165 K HA 0.531 4.853 4.320 0.003 0.000 0.251 165 K C -1.257 175.309 176.600 -0.055 0.000 0.933 165 K CA -0.691 55.569 56.287 -0.046 0.000 0.798 165 K CB 2.632 35.125 32.500 -0.010 0.000 1.238 165 K HN 0.510 nan 8.250 nan 0.000 0.428 166 I N 3.710 124.244 120.570 -0.061 0.000 2.396 166 I HA 0.106 4.278 4.170 0.003 0.000 0.289 166 I C -0.148 175.963 176.117 -0.010 0.000 1.056 166 I CA -0.423 60.841 61.300 -0.060 0.000 1.365 166 I CB 0.365 38.321 38.000 -0.074 0.000 1.407 166 I HN 0.312 nan 8.210 nan 0.000 0.509 167 L N 6.485 127.710 121.223 0.003 0.000 2.278 167 L HA 0.121 4.463 4.340 0.003 0.000 0.287 167 L C 1.120 178.025 176.870 0.059 0.000 1.072 167 L CA -0.019 54.836 54.840 0.024 0.000 0.819 167 L CB 0.804 42.878 42.059 0.026 0.000 1.176 167 L HN 0.678 nan 8.230 nan 0.000 0.435 168 D N 3.661 124.022 120.400 -0.065 0.000 1.456 168 D HA -0.325 4.317 4.640 0.003 0.000 0.624 168 D C -0.341 175.595 176.300 -0.607 0.000 0.666 168 D CA 2.334 56.143 54.000 -0.318 0.000 1.743 168 D CB -0.033 40.709 40.800 -0.096 0.000 0.405 168 D HN 0.236 nan 8.370 nan 0.000 0.243 169 F N -1.338 118.637 119.950 0.042 0.000 2.565 169 F HA 0.643 5.171 4.527 0.002 0.000 0.313 169 F C 1.048 176.859 175.800 0.019 0.000 1.091 169 F CA -0.489 57.537 58.000 0.044 0.000 0.915 169 F CB 2.312 41.343 39.000 0.052 0.000 1.208 169 F HN 0.161 nan 8.300 nan 0.000 0.453 170 G N 1.342 110.246 108.800 0.174 0.000 2.552 170 G HA2 0.695 4.657 3.960 0.003 0.000 0.318 170 G HA3 0.695 4.657 3.960 0.003 0.000 0.318 170 G C -0.568 174.363 174.900 0.052 0.000 1.240 170 G CA -0.868 44.279 45.100 0.077 0.000 1.002 170 G HN 0.564 nan 8.290 nan 0.000 0.493 184 A N 0.887 122.999 122.820 -1.179 0.000 2.491 184 A HA 0.413 4.734 4.320 0.003 0.000 0.261 184 A C 1.263 178.503 177.584 -0.573 0.000 1.101 184 A CA 0.994 52.387 52.037 -1.074 0.000 0.772 184 A CB 0.352 18.319 19.000 -1.722 0.000 1.043 184 A HN 0.550 nan 8.150 nan 0.000 0.501 185 T N 1.889 116.316 114.554 -0.211 0.000 2.803 185 T HA -0.202 4.149 4.350 0.003 0.000 0.269 185 T C 2.060 176.819 174.700 0.098 0.000 1.052 185 T CA 1.939 64.055 62.100 0.026 0.000 1.136 185 T CB -0.239 68.638 68.868 0.016 0.000 0.864 185 T HN 0.874 nan 8.240 nan 0.000 0.467 186 R N -0.099 120.388 120.500 -0.021 0.000 2.189 186 R HA -0.095 4.247 4.340 0.003 0.000 0.223 186 R C 1.756 178.157 176.300 0.169 0.000 1.092 186 R CA 1.152 57.269 56.100 0.028 0.000 0.989 186 R CB -0.638 29.662 30.300 -0.001 0.000 0.876 186 R HN 0.366 nan 8.270 nan 0.000 0.457 187 W N 0.840 122.139 121.300 -0.001 0.000 2.364 187 W HA -0.114 4.547 4.660 0.002 0.000 0.281 187 W C 0.945 177.268 176.519 -0.327 0.000 1.219 187 W CA 0.522 57.740 57.345 -0.213 0.000 1.220 187 W CB -0.704 28.487 29.460 -0.447 0.000 1.127 187 W HN 0.184 nan 8.180 nan 0.000 0.556 188 Y N -1.172 119.359 120.300 0.386 0.000 2.467 188 Y HA 0.254 4.806 4.550 0.003 0.000 0.250 188 Y C 1.245 177.369 175.900 0.374 0.000 1.155 188 Y CA -0.412 57.895 58.100 0.347 0.000 1.249 188 Y CB -0.252 38.340 38.460 0.221 0.000 1.146 188 Y HN -0.347 nan 8.280 nan 0.000 0.524 189 R N 1.446 122.148 120.500 0.336 0.000 2.349 189 R HA 0.628 4.970 4.340 0.003 0.000 0.299 189 R C 0.063 176.327 176.300 -0.061 0.000 1.027 189 R CA -0.389 55.798 56.100 0.145 0.000 0.958 189 R CB 0.605 30.905 30.300 -0.001 0.000 1.047 189 R HN 0.182 nan 8.270 nan 0.000 0.468 190 A N 5.752 128.412 122.820 -0.267 0.000 2.483 190 A HA 0.176 4.498 4.320 0.003 0.000 0.238 190 A C -1.598 175.576 177.584 -0.683 0.000 1.070 190 A CA -1.152 50.380 52.037 -0.841 0.000 0.770 190 A CB 0.053 18.784 19.000 -0.449 0.000 1.008 190 A HN 0.739 nan 8.150 nan 0.000 0.497 191 P HA -0.210 nan 4.420 nan 0.000 0.218 191 P C 1.092 178.222 177.300 -0.283 0.000 1.149 191 P CA 1.588 64.376 63.100 -0.520 0.000 0.817 191 P CB 0.020 31.387 31.700 -0.555 0.000 0.785 192 E N 0.593 120.662 120.200 -0.219 0.000 2.204 192 E HA -0.145 4.207 4.350 0.003 0.000 0.195 192 E C 2.088 178.719 176.600 0.050 0.000 0.990 192 E CA 1.013 57.418 56.400 0.008 0.000 0.821 192 E CB -1.160 28.687 29.700 0.246 0.000 0.750 192 E HN 0.314 nan 8.360 nan 0.000 0.477 193 I N 0.513 121.021 120.570 -0.103 0.000 2.286 193 I HA -0.191 3.980 4.170 0.003 0.000 0.245 193 I C 2.634 178.684 176.117 -0.111 0.000 1.104 193 I CA 0.715 61.929 61.300 -0.143 0.000 1.397 193 I CB -0.280 37.546 38.000 -0.289 0.000 1.072 193 I HN 0.015 nan 8.210 nan 0.000 0.417 194 M N 0.240 119.734 119.600 -0.177 0.000 2.108 194 M HA -0.210 4.271 4.480 0.003 0.000 0.261 194 M C 2.389 178.671 176.300 -0.030 0.000 1.066 194 M CA 1.749 56.949 55.300 -0.167 0.000 1.107 194 M CB -1.010 31.469 32.600 -0.201 0.000 1.356 194 M HN 0.295 nan 8.290 nan 0.000 0.406 195 L N -0.391 120.816 121.223 -0.027 0.000 2.275 195 L HA -0.136 4.205 4.340 0.003 0.000 0.215 195 L C 0.875 177.783 176.870 0.063 0.000 1.119 195 L CA 0.753 55.600 54.840 0.013 0.000 0.790 195 L CB -0.337 41.724 42.059 0.004 0.000 0.919 195 L HN 0.599 nan 8.230 nan 0.000 0.443 196 N N -1.443 117.312 118.700 0.092 0.000 2.921 196 N HA -0.213 4.528 4.740 0.003 0.000 0.248 196 N C -0.356 175.284 175.510 0.217 0.000 1.118 196 N CA -0.049 53.074 53.050 0.122 0.000 0.740 196 N CB -0.889 37.650 38.487 0.086 0.000 1.091 196 N HN 0.279 nan 8.380 nan 0.000 0.553 197 W N 1.419 122.745 121.300 0.044 0.000 2.303 197 W HA 0.286 4.947 4.660 0.002 0.000 0.318 197 W C 1.069 177.655 176.519 0.112 0.000 1.362 197 W CA -0.041 57.351 57.345 0.079 0.000 1.234 197 W CB 0.398 29.914 29.460 0.094 0.000 1.248 197 W HN 0.201 nan 8.180 nan 0.000 0.546 198 M N 4.126 123.643 119.600 -0.138 0.000 2.561 198 M HA 0.031 4.512 4.480 0.003 0.000 0.238 198 M C 0.399 176.053 176.300 -1.077 0.000 1.131 198 M CA 0.904 55.916 55.300 -0.480 0.000 1.046 198 M CB -0.456 31.869 32.600 -0.459 0.000 1.532 198 M HN 0.425 nan 8.290 nan 0.000 0.497 199 H N -1.828 116.494 119.070 -1.246 0.000 2.467 199 H HA 0.212 4.769 4.556 0.002 0.000 0.275 199 H C -0.728 173.598 175.328 -1.670 0.000 1.131 199 H CA -0.672 54.590 56.048 -1.310 0.000 0.989 199 H CB -0.496 28.722 29.762 -0.906 0.000 1.696 199 H HN 0.256 nan 8.280 nan 0.000 0.574 200 Y N 0.337 119.979 120.300 -1.097 0.000 2.511 200 Y HA 0.134 4.685 4.550 0.002 0.000 0.347 200 Y C 0.384 176.093 175.900 -0.319 0.000 1.257 200 Y CA -1.309 56.455 58.100 -0.562 0.000 1.469 200 Y CB 0.433 38.783 38.460 -0.185 0.000 1.353 200 Y HN 0.237 nan 8.280 nan 0.000 0.617 201 N N -0.225 118.498 118.700 0.038 0.000 2.906 201 N HA 0.242 4.984 4.740 0.003 0.000 0.327 201 N C 0.191 175.736 175.510 0.059 0.000 1.344 201 N CA -0.799 52.239 53.050 -0.019 0.000 0.823 201 N CB 0.535 39.014 38.487 -0.013 0.000 1.351 201 N HN 0.739 nan 8.380 nan 0.000 0.604 202 Q N -1.167 118.583 119.800 -0.083 0.000 2.234 202 Q HA -0.135 4.207 4.340 0.003 0.000 0.206 202 Q C 1.067 177.007 176.000 -0.099 0.000 0.980 202 Q CA 1.942 57.591 55.803 -0.257 0.000 0.869 202 Q CB -0.515 27.795 28.738 -0.712 0.000 0.912 202 Q HN 0.882 nan 8.270 nan 0.000 0.436 203 T N -2.001 112.571 114.554 0.030 0.000 3.098 203 T HA -0.053 4.298 4.350 0.003 0.000 0.266 203 T C 1.849 176.680 174.700 0.218 0.000 1.145 203 T CA 0.796 62.981 62.100 0.142 0.000 1.092 203 T CB -0.522 68.440 68.868 0.156 0.000 0.908 203 T HN 0.253 nan 8.240 nan 0.000 0.526 204 V N 0.100 120.128 119.914 0.191 0.000 2.392 204 V HA -0.161 3.961 4.120 0.003 0.000 0.249 204 V C 2.108 178.348 176.094 0.244 0.000 1.059 204 V CA 2.055 64.462 62.300 0.178 0.000 1.051 204 V CB -0.818 31.035 31.823 0.050 0.000 0.658 204 V HN 0.277 nan 8.190 nan 0.000 0.455 205 D N 0.441 120.987 120.400 0.244 0.000 2.149 205 D HA -0.024 4.618 4.640 0.003 0.000 0.201 205 D C 2.229 178.661 176.300 0.220 0.000 0.972 205 D CA 1.301 55.445 54.000 0.241 0.000 0.835 205 D CB -0.118 40.876 40.800 0.325 0.000 0.966 205 D HN 0.417 nan 8.370 nan 0.000 0.476 206 I N 0.499 121.220 120.570 0.252 0.000 2.226 206 I HA -0.228 3.943 4.170 0.003 0.000 0.245 206 I C 2.380 178.623 176.117 0.211 0.000 1.100 206 I CA 0.757 62.178 61.300 0.203 0.000 1.374 206 I CB -1.016 37.104 38.000 0.200 0.000 1.057 206 I HN 0.282 nan 8.210 nan 0.000 0.413 207 W N 2.142 123.513 121.300 0.118 0.000 2.318 207 W HA -0.260 4.402 4.660 0.004 0.000 0.313 207 W C 2.599 179.211 176.519 0.156 0.000 1.221 207 W CA 2.037 59.464 57.345 0.136 0.000 1.266 207 W CB -0.329 29.205 29.460 0.124 0.000 1.150 207 W HN 0.114 nan 8.180 nan 0.000 0.496 208 S N 0.724 116.638 115.700 0.357 0.000 2.359 208 S HA -0.208 4.263 4.470 0.003 0.000 0.224 208 S C 1.829 176.512 174.600 0.138 0.000 1.035 208 S CA 1.873 60.244 58.200 0.285 0.000 1.018 208 S CB -0.845 62.490 63.200 0.225 0.000 0.876 208 S HN 0.143 nan 8.310 nan 0.000 0.448 209 V N 1.760 121.715 119.914 0.068 0.000 2.343 209 V HA -0.147 3.974 4.120 0.003 0.000 0.247 209 V C 2.666 178.749 176.094 -0.018 0.000 1.051 209 V CA 1.881 64.190 62.300 0.015 0.000 1.036 209 V CB -1.636 30.191 31.823 0.008 0.000 0.654 209 V HN 0.585 nan 8.190 nan 0.000 0.451 210 G N -0.853 107.903 108.800 -0.073 0.000 2.476 210 G HA2 -0.302 3.660 3.960 0.003 0.000 0.218 210 G HA3 -0.302 3.660 3.960 0.003 0.000 0.218 210 G C 1.736 176.528 174.900 -0.181 0.000 1.164 210 G CA 1.482 46.479 45.100 -0.173 0.000 0.768 210 G HN 0.545 nan 8.290 nan 0.000 0.560 211 C N 0.231 119.441 119.300 -0.149 0.000 2.429 211 C HA 0.059 4.521 4.460 0.003 0.000 0.277 211 C C 2.851 177.899 174.990 0.097 0.000 1.262 211 C CA 0.478 59.471 59.018 -0.043 0.000 1.733 211 C CB -1.013 26.798 27.740 0.118 0.000 2.010 211 C HN 0.474 nan 8.230 nan 0.000 0.483 212 I N 0.435 121.102 120.570 0.163 0.000 2.202 212 I HA -0.274 3.897 4.170 0.003 0.000 0.242 212 I C 2.679 178.824 176.117 0.047 0.000 1.091 212 I CA 1.707 63.087 61.300 0.133 0.000 1.368 212 I CB -0.456 37.566 38.000 0.037 0.000 1.058 212 I HN 0.365 nan 8.210 nan 0.000 0.410 213 M N 0.759 120.356 119.600 -0.004 0.000 2.108 213 M HA -0.234 4.248 4.480 0.003 0.000 0.261 213 M C 2.435 178.689 176.300 -0.077 0.000 1.066 213 M CA 2.225 57.505 55.300 -0.034 0.000 1.107 213 M CB -0.146 32.410 32.600 -0.074 0.000 1.356 213 M HN 0.269 nan 8.290 nan 0.000 0.406 214 A N 0.090 122.833 122.820 -0.129 0.000 1.883 214 A HA -0.275 4.047 4.320 0.003 0.000 0.217 214 A C 1.947 179.540 177.584 0.015 0.000 1.186 214 A CA 2.230 54.202 52.037 -0.109 0.000 0.624 214 A CB -1.026 17.923 19.000 -0.084 0.000 0.822 214 A HN 0.733 nan 8.150 nan 0.000 0.444 215 E N -0.308 119.900 120.200 0.013 0.000 2.110 215 E HA -0.135 4.216 4.350 0.003 0.000 0.193 215 E C 1.919 178.543 176.600 0.040 0.000 0.988 215 E CA 0.972 57.391 56.400 0.032 0.000 0.804 215 E CB -0.194 29.560 29.700 0.090 0.000 0.745 215 E HN 0.649 nan 8.360 nan 0.000 0.458 216 L N 0.337 121.586 121.223 0.042 0.000 2.093 216 L HA -0.164 4.178 4.340 0.003 0.000 0.208 216 L C 2.479 179.378 176.870 0.050 0.000 1.085 216 L CA 0.743 55.611 54.840 0.048 0.000 0.755 216 L CB -0.302 41.791 42.059 0.057 0.000 0.904 216 L HN 0.250 nan 8.230 nan 0.000 0.435 217 L N -0.588 120.660 121.223 0.042 0.000 2.109 217 L HA -0.138 4.204 4.340 0.003 0.000 0.207 217 L C 2.641 179.547 176.870 0.060 0.000 1.086 217 L CA 1.791 56.662 54.840 0.051 0.000 0.760 217 L CB -0.564 41.507 42.059 0.020 0.000 0.910 217 L HN 0.448 nan 8.230 nan 0.000 0.437 218 T N -5.087 109.502 114.554 0.059 0.000 3.023 218 T HA 0.230 4.581 4.350 0.003 0.000 0.249 218 T C 1.488 176.190 174.700 0.004 0.000 1.050 218 T CA 0.553 62.674 62.100 0.036 0.000 1.088 218 T CB 0.749 69.632 68.868 0.024 0.000 0.946 218 T HN 0.378 nan 8.240 nan 0.000 0.480 219 G N 2.490 111.295 108.800 0.008 0.000 2.157 219 G HA2 -0.232 3.730 3.960 0.003 0.000 0.248 219 G HA3 -0.232 3.730 3.960 0.003 0.000 0.248 219 G C 0.055 174.943 174.900 -0.020 0.000 0.979 219 G CA 0.104 45.204 45.100 0.000 0.000 0.650 219 G HN 1.000 nan 8.290 nan 0.000 0.529 220 R N -0.786 119.688 120.500 -0.044 0.000 2.725 220 R HA 0.680 5.021 4.340 0.003 0.000 0.277 220 R C -0.470 175.753 176.300 -0.130 0.000 0.987 220 R CA -0.541 55.504 56.100 -0.092 0.000 0.901 220 R CB 0.661 30.885 30.300 -0.127 0.000 1.207 220 R HN 0.030 nan 8.270 nan 0.000 0.463 221 T N 3.096 117.533 114.554 -0.194 0.000 2.871 221 T HA -0.024 4.328 4.350 0.003 0.000 0.296 221 T C 1.259 175.738 174.700 -0.369 0.000 0.998 221 T CA -0.299 61.626 62.100 -0.292 0.000 1.162 221 T CB 0.529 69.055 68.868 -0.570 0.000 0.947 221 T HN 0.509 nan 8.240 nan 0.000 0.536 222 L N 3.379 124.362 121.223 -0.400 0.000 2.017 222 L HA 0.175 4.517 4.340 0.003 0.000 0.208 222 L C 0.382 176.772 176.870 -0.801 0.000 1.073 222 L CA 1.718 56.165 54.840 -0.655 0.000 0.745 222 L CB -0.255 41.316 42.059 -0.814 0.000 0.894 222 L HN 0.700 nan 8.230 nan 0.000 0.432 223 F N 0.995 120.798 119.950 -0.245 0.000 2.686 223 F HA 0.365 4.894 4.527 0.004 0.000 0.365 223 F C -2.036 173.512 175.800 -0.419 0.000 1.196 223 F CA -1.634 56.236 58.000 -0.216 0.000 1.198 223 F CB 0.789 39.765 39.000 -0.041 0.000 1.454 223 F HN 0.001 nan 8.300 nan 0.000 0.539 224 P HA 0.124 nan 4.420 nan 0.000 0.225 224 P C 0.508 177.633 177.300 -0.291 0.000 1.813 224 P CA 0.174 62.665 63.100 -1.014 0.000 1.013 224 P CB 0.324 31.466 31.700 -0.930 0.000 1.961 225 G N 1.290 110.125 108.800 0.059 0.000 2.441 225 G HA2 0.178 4.139 3.960 0.003 0.000 0.243 225 G HA3 0.178 4.139 3.960 0.003 0.000 0.243 225 G C 1.170 176.282 174.900 0.353 0.000 1.281 225 G CA -0.119 45.110 45.100 0.215 0.000 0.854 225 G HN 0.339 nan 8.290 nan 0.000 0.560 226 T N -1.739 112.949 114.554 0.223 0.000 3.081 226 T HA 0.209 4.560 4.350 0.003 0.000 0.255 226 T C 0.422 175.222 174.700 0.167 0.000 1.113 226 T CA 0.844 63.066 62.100 0.202 0.000 1.082 226 T CB -0.220 68.726 68.868 0.130 0.000 0.939 226 T HN 0.758 nan 8.240 nan 0.000 0.506 227 D N -1.958 118.547 120.400 0.174 0.000 2.792 227 D HA 0.175 4.816 4.640 0.003 0.000 0.335 227 D C 0.336 176.776 176.300 0.233 0.000 1.353 227 D CA -0.901 53.203 54.000 0.174 0.000 0.839 227 D CB -0.033 40.823 40.800 0.094 0.000 1.396 227 D HN 0.018 nan 8.370 nan 0.000 0.479 228 H N -0.977 118.108 119.070 0.025 0.000 2.421 228 H HA -0.022 4.535 4.556 0.002 0.000 0.298 228 H C 1.217 176.546 175.328 0.002 0.000 1.087 228 H CA 0.816 56.868 56.048 0.008 0.000 1.330 228 H CB 0.182 29.933 29.762 -0.019 0.000 1.388 228 H HN 0.221 nan 8.280 nan 0.000 0.526 229 I N 0.820 121.467 120.570 0.128 0.000 2.193 229 I HA -0.205 3.966 4.170 0.003 0.000 0.240 229 I C 2.267 178.441 176.117 0.095 0.000 1.084 229 I CA 1.274 62.623 61.300 0.082 0.000 1.365 229 I CB -0.504 37.528 38.000 0.054 0.000 1.064 229 I HN 0.141 nan 8.210 nan 0.000 0.410 230 D N -0.201 120.255 120.400 0.093 0.000 2.133 230 D HA -0.284 4.357 4.640 0.003 0.000 0.195 230 D C 2.165 178.508 176.300 0.072 0.000 0.997 230 D CA 1.420 55.471 54.000 0.083 0.000 0.840 230 D CB -0.019 40.836 40.800 0.092 0.000 0.947 230 D HN 0.239 nan 8.370 nan 0.000 0.452 231 Q N -0.095 119.753 119.800 0.080 0.000 2.050 231 Q HA -0.083 4.259 4.340 0.003 0.000 0.202 231 Q C 2.254 178.229 176.000 -0.042 0.000 0.980 231 Q CA 1.157 56.988 55.803 0.046 0.000 0.840 231 Q CB -0.574 28.189 28.738 0.042 0.000 0.898 231 Q HN 0.437 nan 8.270 nan 0.000 0.424 232 L N -0.014 121.189 121.223 -0.032 0.000 2.046 232 L HA -0.224 4.118 4.340 0.003 0.000 0.208 232 L C 2.041 178.886 176.870 -0.041 0.000 1.077 232 L CA 1.704 56.509 54.840 -0.059 0.000 0.747 232 L CB -0.249 41.814 42.059 0.007 0.000 0.896 232 L HN 0.289 nan 8.230 nan 0.000 0.432 233 K N -0.351 120.058 120.400 0.014 0.000 2.097 233 K HA -0.172 4.149 4.320 0.003 0.000 0.206 233 K C 2.039 178.640 176.600 0.002 0.000 1.049 233 K CA 1.152 57.450 56.287 0.018 0.000 0.933 233 K CB -0.089 32.438 32.500 0.045 0.000 0.717 233 K HN 0.331 nan 8.250 nan 0.000 0.442 234 L N 0.598 121.823 121.223 0.003 0.000 2.056 234 L HA -0.152 4.190 4.340 0.003 0.000 0.207 234 L C 2.308 179.170 176.870 -0.014 0.000 1.078 234 L CA 0.991 55.863 54.840 0.053 0.000 0.749 234 L CB -0.419 41.718 42.059 0.131 0.000 0.901 234 L HN 0.161 nan 8.230 nan 0.000 0.433 235 I N -0.452 119.920 120.570 -0.331 0.000 2.163 235 I HA -0.308 3.863 4.170 0.003 0.000 0.243 235 I C 2.285 178.332 176.117 -0.116 0.000 1.085 235 I CA 1.122 62.056 61.300 -0.610 0.000 1.347 235 I CB -0.216 37.453 38.000 -0.551 0.000 1.044 235 I HN 0.192 nan 8.210 nan 0.000 0.408 236 L N 0.458 121.645 121.223 -0.060 0.000 2.201 236 L HA -0.141 4.201 4.340 0.003 0.000 0.212 236 L C 2.483 179.381 176.870 0.047 0.000 1.105 236 L CA 1.492 56.337 54.840 0.009 0.000 0.775 236 L CB -1.192 40.860 42.059 -0.012 0.000 0.913 236 L HN 0.209 nan 8.230 nan 0.000 0.440 237 R N -0.672 119.857 120.500 0.049 0.000 2.081 237 R HA -0.179 4.162 4.340 0.003 0.000 0.235 237 R C 2.230 178.584 176.300 0.091 0.000 1.131 237 R CA 1.355 57.491 56.100 0.059 0.000 0.960 237 R CB -0.208 30.122 30.300 0.049 0.000 0.856 237 R HN 0.257 nan 8.270 nan 0.000 0.436 238 L N 0.453 121.769 121.223 0.155 0.000 2.023 238 L HA -0.061 4.280 4.340 0.003 0.000 0.205 238 L C 2.012 179.030 176.870 0.247 0.000 1.073 238 L CA 1.610 56.549 54.840 0.166 0.000 0.745 238 L CB -0.066 42.150 42.059 0.262 0.000 0.900 238 L HN 0.193 nan 8.230 nan 0.000 0.435 239 V N -2.333 117.751 119.914 0.282 0.000 3.647 239 V HA 0.560 4.681 4.120 0.003 0.000 0.279 239 V C 0.886 177.100 176.094 0.201 0.000 1.314 239 V CA 0.111 62.609 62.300 0.330 0.000 1.125 239 V CB -1.186 30.879 31.823 0.403 0.000 0.907 239 V HN 0.638 nan 8.190 nan 0.000 0.434 240 G N 1.137 110.020 108.800 0.138 0.000 2.705 240 G HA2 -0.065 3.897 3.960 0.003 0.000 0.686 240 G HA3 -0.065 3.897 3.960 0.003 0.000 0.686 240 G C -0.226 174.703 174.900 0.050 0.000 1.285 240 G CA -0.289 44.860 45.100 0.082 0.000 0.800 240 G HN 1.349 nan 8.290 nan 0.000 0.611 241 T N 0.401 114.967 114.554 0.021 0.000 2.856 241 T HA 0.546 4.897 4.350 0.003 0.000 0.306 241 T C -1.990 172.709 174.700 -0.002 0.000 1.062 241 T CA -0.631 61.467 62.100 -0.003 0.000 1.083 241 T CB 1.016 69.871 68.868 -0.022 0.000 0.984 241 T HN 0.538 nan 8.240 nan 0.000 0.542 242 P HA 0.248 nan 4.420 nan 0.000 0.264 242 P C 0.655 177.945 177.300 -0.017 0.000 1.183 242 P CA 0.094 63.181 63.100 -0.022 0.000 0.763 242 P CB 0.076 31.750 31.700 -0.044 0.000 0.807 243 G N 1.632 110.425 108.800 -0.011 0.000 2.621 243 G HA2 0.342 4.303 3.960 0.003 0.000 0.271 243 G HA3 0.342 4.303 3.960 0.003 0.000 0.271 243 G C 1.103 175.992 174.900 -0.019 0.000 1.236 243 G CA 0.009 45.103 45.100 -0.010 0.000 0.958 243 G HN 0.474 nan 8.290 nan 0.000 0.512 244 A N -0.992 121.818 122.820 -0.016 0.000 1.930 244 A HA -0.038 4.283 4.320 0.003 0.000 0.217 244 A C 2.061 179.630 177.584 -0.024 0.000 1.175 244 A CA 2.050 54.075 52.037 -0.020 0.000 0.627 244 A CB -0.568 18.423 19.000 -0.014 0.000 0.815 244 A HN 0.787 nan 8.150 nan 0.000 0.443 245 E N -0.606 119.582 120.200 -0.019 0.000 2.085 245 E HA -0.219 4.133 4.350 0.003 0.000 0.194 245 E C 1.876 178.454 176.600 -0.036 0.000 0.994 245 E CA 1.490 57.878 56.400 -0.020 0.000 0.801 245 E CB -0.182 29.512 29.700 -0.011 0.000 0.743 245 E HN 0.456 nan 8.360 nan 0.000 0.453 246 L N 0.785 121.983 121.223 -0.042 0.000 2.072 246 L HA -0.064 4.277 4.340 0.003 0.000 0.205 246 L C 2.160 178.974 176.870 -0.093 0.000 1.079 246 L CA 1.325 56.122 54.840 -0.072 0.000 0.752 246 L CB -0.478 41.543 42.059 -0.064 0.000 0.906 246 L HN 0.231 nan 8.230 nan 0.000 0.436 247 L N -0.329 120.852 121.223 -0.069 0.000 2.043 247 L HA -0.287 4.054 4.340 0.003 0.000 0.212 247 L C 2.487 179.314 176.870 -0.071 0.000 1.075 247 L CA 1.634 56.433 54.840 -0.068 0.000 0.752 247 L CB -0.483 41.548 42.059 -0.046 0.000 0.891 247 L HN 0.308 nan 8.230 nan 0.000 0.432 248 K N -0.117 120.248 120.400 -0.059 0.000 2.362 248 K HA -0.148 4.174 4.320 0.003 0.000 0.200 248 K C 1.607 178.167 176.600 -0.066 0.000 1.046 248 K CA 0.861 57.118 56.287 -0.051 0.000 0.952 248 K CB -0.018 32.461 32.500 -0.035 0.000 0.753 248 K HN 0.374 nan 8.250 nan 0.000 0.466 249 K N 0.615 120.954 120.400 -0.102 0.000 2.444 249 K HA 0.147 4.468 4.320 0.003 0.000 0.193 249 K C 0.278 176.753 176.600 -0.208 0.000 1.024 249 K CA 0.183 56.387 56.287 -0.139 0.000 1.077 249 K CB 0.308 32.702 32.500 -0.177 0.000 0.833 249 K HN 0.077 nan 8.250 nan 0.000 0.517 250 I N 1.264 121.727 120.570 -0.179 0.000 2.297 250 I HA -0.001 4.170 4.170 0.003 0.000 0.291 250 I C 1.391 177.454 176.117 -0.091 0.000 1.033 250 I CA -0.201 60.986 61.300 -0.188 0.000 1.253 250 I CB 1.576 39.483 38.000 -0.155 0.000 1.396 250 I HN 0.022 nan 8.210 nan 0.000 0.476 251 S N 3.920 119.586 115.700 -0.056 0.000 2.357 251 S HA -0.100 4.372 4.470 0.003 0.000 0.221 251 S C 1.264 175.872 174.600 0.014 0.000 1.031 251 S CA 0.656 58.859 58.200 0.005 0.000 0.982 251 S CB 0.118 63.356 63.200 0.063 0.000 0.853 251 S HN 0.664 nan 8.310 nan 0.000 0.458 252 S N 1.499 117.211 115.700 0.020 0.000 2.515 252 S HA 0.054 4.525 4.470 0.003 0.000 0.285 252 S C 1.117 175.727 174.600 0.016 0.000 1.265 252 S CA -0.347 57.869 58.200 0.027 0.000 1.079 252 S CB 0.269 63.490 63.200 0.035 0.000 0.877 252 S HN 0.434 nan 8.310 nan 0.000 0.493 253 E N 3.404 123.616 120.200 0.019 0.000 2.072 253 E HA -0.106 4.245 4.350 0.003 0.000 0.191 253 E C 2.322 178.939 176.600 0.028 0.000 0.985 253 E CA 1.590 58.001 56.400 0.018 0.000 0.801 253 E CB -0.581 29.129 29.700 0.017 0.000 0.750 253 E HN 0.882 nan 8.360 nan 0.000 0.452 254 S N 1.109 116.827 115.700 0.031 0.000 2.368 254 S HA -0.035 4.436 4.470 0.003 0.000 0.224 254 S C 2.307 176.947 174.600 0.067 0.000 1.029 254 S CA 1.088 59.313 58.200 0.042 0.000 0.988 254 S CB -0.273 62.941 63.200 0.022 0.000 0.838 254 S HN 0.243 nan 8.310 nan 0.000 0.462 255 A N 2.235 125.084 122.820 0.049 0.000 1.883 255 A HA -0.056 4.265 4.320 0.003 0.000 0.217 255 A C 2.387 180.025 177.584 0.090 0.000 1.186 255 A CA 1.574 53.651 52.037 0.067 0.000 0.624 255 A CB -0.743 18.272 19.000 0.025 0.000 0.822 255 A HN 0.538 nan 8.150 nan 0.000 0.444 256 R N -0.464 120.061 120.500 0.042 0.000 2.090 256 R HA -0.090 4.251 4.340 0.003 0.000 0.228 256 R C 1.999 178.317 176.300 0.029 0.000 1.110 256 R CA 1.503 57.615 56.100 0.019 0.000 0.973 256 R CB -0.346 29.951 30.300 -0.005 0.000 0.869 256 R HN 0.744 nan 8.270 nan 0.000 0.440 257 N N -0.794 117.935 118.700 0.048 0.000 2.084 257 N HA -0.234 4.508 4.740 0.003 0.000 0.190 257 N C 1.554 177.100 175.510 0.060 0.000 1.030 257 N CA 1.334 54.411 53.050 0.045 0.000 0.849 257 N CB -0.197 38.321 38.487 0.052 0.000 1.012 257 N HN 0.185 nan 8.380 nan 0.000 0.423 258 Y N 1.840 122.132 120.300 -0.013 0.000 2.089 258 Y HA -0.156 4.394 4.550 0.000 0.000 0.282 258 Y C 2.040 177.930 175.900 -0.017 0.000 1.139 258 Y CA 1.413 59.506 58.100 -0.012 0.000 1.123 258 Y CB -0.423 38.031 38.460 -0.010 0.000 0.980 258 Y HN -0.001 nan 8.280 nan 0.000 0.493 259 I N 0.262 120.818 120.570 -0.023 0.000 2.163 259 I HA -0.377 3.795 4.170 0.003 0.000 0.243 259 I C 2.248 178.282 176.117 -0.139 0.000 1.085 259 I CA 1.873 63.111 61.300 -0.102 0.000 1.347 259 I CB -0.486 37.513 38.000 -0.002 0.000 1.044 259 I HN 0.360 nan 8.210 nan 0.000 0.408 260 Q N -0.215 119.533 119.800 -0.087 0.000 2.472 260 Q HA -0.040 4.302 4.340 0.003 0.000 0.208 260 Q C 1.883 177.828 176.000 -0.092 0.000 0.958 260 Q CA 0.782 56.541 55.803 -0.074 0.000 0.932 260 Q CB 0.134 28.846 28.738 -0.043 0.000 1.007 260 Q HN 0.417 nan 8.270 nan 0.000 0.508 261 S N 0.092 115.710 115.700 -0.137 0.000 2.575 261 S HA 0.151 4.623 4.470 0.003 0.000 0.215 261 S C 0.586 175.076 174.600 -0.185 0.000 0.966 261 S CA -0.087 58.031 58.200 -0.137 0.000 0.911 261 S CB 0.299 63.427 63.200 -0.120 0.000 0.780 261 S HN 0.225 nan 8.310 nan 0.000 0.514 262 L N 2.134 123.212 121.223 -0.240 0.000 2.436 262 L HA 0.218 4.559 4.340 0.003 0.000 0.265 262 L C 0.407 177.205 176.870 -0.120 0.000 1.168 262 L CA -0.343 54.368 54.840 -0.214 0.000 0.815 262 L CB 0.289 42.200 42.059 -0.248 0.000 1.109 262 L HN -0.003 nan 8.230 nan 0.000 0.462 263 T N 2.478 116.979 114.554 -0.088 0.000 2.853 263 T HA 0.055 4.406 4.350 0.003 0.000 0.298 263 T C 0.146 174.817 174.700 -0.048 0.000 0.978 263 T CA -0.576 61.490 62.100 -0.056 0.000 1.152 263 T CB 0.356 69.200 68.868 -0.040 0.000 0.914 263 T HN 0.338 nan 8.240 nan 0.000 0.539 264 Q N 2.213 121.990 119.800 -0.038 0.000 2.340 264 Q HA 0.504 4.845 4.340 0.003 0.000 0.249 264 Q C -0.380 175.612 176.000 -0.015 0.000 0.957 264 Q CA -0.153 55.632 55.803 -0.029 0.000 0.882 264 Q CB 1.219 29.942 28.738 -0.026 0.000 1.235 264 Q HN 0.572 nan 8.270 nan 0.000 0.439 265 M N 3.144 122.741 119.600 -0.005 0.000 2.386 265 M HA 0.401 4.883 4.480 0.003 0.000 0.293 265 M C -2.520 173.794 176.300 0.023 0.000 1.120 265 M CA -1.966 53.340 55.300 0.009 0.000 0.909 265 M CB 2.507 35.115 32.600 0.013 0.000 1.661 265 M HN 0.270 nan 8.290 nan 0.000 0.452 266 P HA 0.200 nan 4.420 nan 0.000 0.277 266 P C -1.457 175.887 177.300 0.072 0.000 1.240 266 P CA -0.496 62.630 63.100 0.043 0.000 0.798 266 P CB 0.678 32.400 31.700 0.038 0.000 0.979 267 K N 3.118 123.572 120.400 0.090 0.000 2.447 267 K HA 0.107 4.429 4.320 0.003 0.000 0.281 267 K C 0.325 177.022 176.600 0.161 0.000 1.031 267 K CA -0.019 56.357 56.287 0.147 0.000 1.019 267 K CB -0.010 32.568 32.500 0.130 0.000 0.918 267 K HN 0.433 nan 8.250 nan 0.000 0.476 268 M N 2.949 122.678 119.600 0.215 0.000 2.226 268 M HA -0.005 4.476 4.480 0.003 0.000 0.324 268 M C 0.627 177.098 176.300 0.285 0.000 1.112 268 M CA -0.241 55.170 55.300 0.185 0.000 1.176 268 M CB 0.336 33.001 32.600 0.107 0.000 1.430 268 M HN 0.564 nan 8.290 nan 0.000 0.462 269 N N 1.291 120.109 118.700 0.196 0.000 2.405 269 N HA 0.027 4.769 4.740 0.003 0.000 0.260 269 N C 0.057 175.756 175.510 0.316 0.000 1.152 269 N CA 0.211 53.391 53.050 0.217 0.000 0.948 269 N CB 0.279 38.836 38.487 0.117 0.000 1.111 269 N HN 0.431 nan 8.380 nan 0.000 0.485 270 F N 2.483 122.487 119.950 0.089 0.000 2.216 270 F HA -0.058 4.470 4.527 0.002 0.000 0.300 270 F C 2.263 178.172 175.800 0.182 0.000 1.085 270 F CA 0.866 58.976 58.000 0.183 0.000 1.326 270 F CB -0.982 38.138 39.000 0.199 0.000 1.027 270 F HN 0.663 nan 8.300 nan 0.000 0.497 271 A N 0.271 123.264 122.820 0.287 0.000 1.940 271 A HA -0.219 4.102 4.320 0.003 0.000 0.219 271 A C 2.201 179.852 177.584 0.112 0.000 1.176 271 A CA 1.962 54.100 52.037 0.169 0.000 0.631 271 A CB -0.707 18.359 19.000 0.110 0.000 0.814 271 A HN 0.335 nan 8.150 nan 0.000 0.446 272 N N -0.041 118.709 118.700 0.084 0.000 2.142 272 N HA -0.089 4.653 4.740 0.003 0.000 0.186 272 N C 1.699 177.182 175.510 -0.046 0.000 1.023 272 N CA 1.560 54.622 53.050 0.020 0.000 0.852 272 N CB -0.507 37.988 38.487 0.013 0.000 0.998 272 N HN 0.280 nan 8.380 nan 0.000 0.424 273 V N 0.193 120.047 119.914 -0.099 0.000 2.323 273 V HA -0.091 4.031 4.120 0.003 0.000 0.244 273 V C 0.642 176.443 176.094 -0.488 0.000 1.041 273 V CA 1.162 63.244 62.300 -0.364 0.000 1.025 273 V CB -0.439 31.019 31.823 -0.609 0.000 0.656 273 V HN 0.116 nan 8.190 nan 0.000 0.451 274 F N 0.867 120.759 119.950 -0.097 0.000 2.899 274 F HA 0.286 4.814 4.527 0.002 0.000 0.308 274 F C 1.479 177.253 175.800 -0.044 0.000 1.221 274 F CA -0.856 57.093 58.000 -0.086 0.000 1.265 274 F CB -0.730 38.216 39.000 -0.090 0.000 1.253 274 F HN 0.079 nan 8.300 nan 0.000 0.534 275 I N -0.092 120.503 120.570 0.042 0.000 2.091 275 I HA -0.245 3.926 4.170 0.003 0.000 0.240 275 I C 2.358 178.505 176.117 0.050 0.000 1.046 275 I CA 1.703 63.024 61.300 0.036 0.000 1.306 275 I CB -1.658 36.340 38.000 -0.004 0.000 1.018 275 I HN 0.300 nan 8.210 nan 0.000 0.404 276 G N 0.099 108.927 108.800 0.046 0.000 2.650 276 G HA2 0.305 4.266 3.960 0.003 0.000 0.214 276 G HA3 0.305 4.266 3.960 0.003 0.000 0.214 276 G C 0.877 175.810 174.900 0.056 0.000 1.136 276 G CA 0.402 45.528 45.100 0.043 0.000 0.789 276 G HN 0.821 nan 8.290 nan 0.000 0.536 277 A N 0.471 123.335 122.820 0.073 0.000 2.425 277 A HA 0.380 4.702 4.320 0.003 0.000 0.242 277 A C 0.607 178.221 177.584 0.051 0.000 1.077 277 A CA -0.477 51.597 52.037 0.063 0.000 0.781 277 A CB 0.157 19.190 19.000 0.055 0.000 1.020 277 A HN 0.252 nan 8.150 nan 0.000 0.494 278 N N 1.437 120.171 118.700 0.057 0.000 2.411 278 N HA 0.051 4.793 4.740 0.003 0.000 0.265 278 N C -1.870 173.660 175.510 0.033 0.000 1.266 278 N CA -1.439 51.654 53.050 0.072 0.000 0.889 278 N CB 0.692 39.271 38.487 0.153 0.000 1.069 278 N HN 0.182 nan 8.380 nan 0.000 0.476 279 P HA -0.117 nan 4.420 nan 0.000 0.221 279 P C 1.301 178.612 177.300 0.018 0.000 1.145 279 P CA 0.470 63.586 63.100 0.028 0.000 0.795 279 P CB 0.321 32.043 31.700 0.037 0.000 0.775 280 L N -0.668 120.589 121.223 0.056 0.000 2.109 280 L HA -0.014 4.328 4.340 0.003 0.000 0.207 280 L C 2.349 179.125 176.870 -0.156 0.000 1.086 280 L CA 1.513 56.419 54.840 0.110 0.000 0.760 280 L CB -1.916 40.297 42.059 0.256 0.000 0.910 280 L HN -0.085 nan 8.230 nan 0.000 0.437 281 A N -1.029 121.564 122.820 -0.378 0.000 1.902 281 A HA -0.147 4.174 4.320 0.003 0.000 0.217 281 A C 2.341 179.623 177.584 -0.504 0.000 1.181 281 A CA 1.870 53.402 52.037 -0.842 0.000 0.623 281 A CB -0.802 17.848 19.000 -0.583 0.000 0.818 281 A HN 0.218 nan 8.150 nan 0.000 0.443 282 V N 0.346 120.105 119.914 -0.258 0.000 2.427 282 V HA -0.245 3.876 4.120 0.003 0.000 0.248 282 V C 2.247 178.263 176.094 -0.131 0.000 1.051 282 V CA 2.397 64.607 62.300 -0.150 0.000 1.048 282 V CB -0.847 30.984 31.823 0.014 0.000 0.666 282 V HN 0.724 nan 8.190 nan 0.000 0.456 283 D N -0.156 120.176 120.400 -0.114 0.000 2.097 283 D HA -0.182 4.460 4.640 0.003 0.000 0.197 283 D C 1.979 178.180 176.300 -0.166 0.000 0.984 283 D CA 1.099 55.065 54.000 -0.057 0.000 0.826 283 D CB -0.078 40.788 40.800 0.110 0.000 0.973 283 D HN 0.265 nan 8.370 nan 0.000 0.460 284 L N 0.026 120.993 121.223 -0.427 0.000 2.046 284 L HA -0.085 4.257 4.340 0.003 0.000 0.208 284 L C 1.929 178.604 176.870 -0.324 0.000 1.077 284 L CA 1.343 55.831 54.840 -0.587 0.000 0.747 284 L CB -0.710 40.855 42.059 -0.825 0.000 0.896 284 L HN 0.150 nan 8.230 nan 0.000 0.432 285 L N -0.196 120.840 121.223 -0.312 0.000 2.042 285 L HA -0.202 4.139 4.340 0.003 0.000 0.210 285 L C 2.647 179.478 176.870 -0.066 0.000 1.076 285 L CA 1.614 56.337 54.840 -0.195 0.000 0.749 285 L CB -1.315 40.565 42.059 -0.300 0.000 0.893 285 L HN 0.395 nan 8.230 nan 0.000 0.432 286 E N -0.388 119.674 120.200 -0.230 0.000 2.118 286 E HA -0.255 4.097 4.350 0.003 0.000 0.195 286 E C 2.189 178.619 176.600 -0.284 0.000 0.992 286 E CA 1.191 57.244 56.400 -0.579 0.000 0.804 286 E CB -0.030 29.350 29.700 -0.534 0.000 0.741 286 E HN 0.465 nan 8.360 nan 0.000 0.458 287 K N -0.196 120.108 120.400 -0.161 0.000 2.155 287 K HA 0.045 4.366 4.320 0.003 0.000 0.203 287 K C 2.135 178.727 176.600 -0.014 0.000 1.052 287 K CA 0.734 56.982 56.287 -0.066 0.000 0.948 287 K CB 0.058 32.539 32.500 -0.031 0.000 0.728 287 K HN 0.051 nan 8.250 nan 0.000 0.448 288 M N -0.113 119.465 119.600 -0.036 0.000 2.388 288 M HA -0.010 4.472 4.480 0.003 0.000 0.265 288 M C 0.978 177.303 176.300 0.042 0.000 1.088 288 M CA 1.135 56.439 55.300 0.006 0.000 1.134 288 M CB 0.380 32.950 32.600 -0.051 0.000 1.384 288 M HN 0.042 nan 8.290 nan 0.000 0.447 289 L N 0.193 121.424 121.223 0.012 0.000 2.965 289 L HA 0.227 4.568 4.340 0.003 0.000 0.254 289 L C -0.104 176.940 176.870 0.290 0.000 1.220 289 L CA -0.662 54.184 54.840 0.010 0.000 1.023 289 L CB 0.314 42.337 42.059 -0.060 0.000 1.355 289 L HN -0.095 nan 8.230 nan 0.000 0.545 290 V N 1.198 121.236 119.914 0.207 0.000 2.617 290 V HA -0.173 3.948 4.120 0.003 0.000 0.304 290 V C 1.442 177.729 176.094 0.322 0.000 1.040 290 V CA 0.147 62.566 62.300 0.197 0.000 1.149 290 V CB 1.206 33.094 31.823 0.108 0.000 0.914 290 V HN 0.313 nan 8.190 nan 0.000 0.487 291 L N 3.468 124.844 121.223 0.255 0.000 1.994 291 L HA -0.014 4.327 4.340 0.003 0.000 0.208 291 L C 1.366 178.292 176.870 0.093 0.000 1.071 291 L CA 1.689 56.642 54.840 0.188 0.000 0.745 291 L CB -0.492 41.633 42.059 0.111 0.000 0.892 291 L HN 0.846 nan 8.230 nan 0.000 0.431 292 D N -0.771 119.672 120.400 0.072 0.000 2.363 292 D HA -0.022 4.619 4.640 0.003 0.000 0.263 292 D C 1.447 177.804 176.300 0.094 0.000 1.258 292 D CA 0.797 54.824 54.000 0.044 0.000 0.907 292 D CB 1.133 41.948 40.800 0.024 0.000 1.107 292 D HN 0.441 nan 8.370 nan 0.000 0.495 293 S N 2.786 118.555 115.700 0.115 0.000 2.442 293 S HA -0.190 4.281 4.470 0.003 0.000 0.236 293 S C 1.125 175.819 174.600 0.156 0.000 1.007 293 S CA 0.709 59.012 58.200 0.172 0.000 0.965 293 S CB 0.055 63.398 63.200 0.239 0.000 0.773 293 S HN 0.456 nan 8.310 nan 0.000 0.504 294 D N 1.391 121.870 120.400 0.133 0.000 2.350 294 D HA 0.039 4.681 4.640 0.003 0.000 0.216 294 D C 1.445 177.796 176.300 0.085 0.000 0.968 294 D CA 0.743 54.808 54.000 0.108 0.000 0.894 294 D CB 0.019 40.874 40.800 0.091 0.000 0.909 294 D HN 0.430 nan 8.370 nan 0.000 0.520 295 K N 0.200 120.652 120.400 0.086 0.000 2.374 295 K HA 0.161 4.482 4.320 0.003 0.000 0.202 295 K C 0.636 177.286 176.600 0.083 0.000 1.040 295 K CA -0.173 56.158 56.287 0.072 0.000 1.085 295 K CB 1.211 33.746 32.500 0.059 0.000 0.873 295 K HN 0.079 nan 8.250 nan 0.000 0.539 296 R N 1.019 121.586 120.500 0.111 0.000 2.594 296 R HA 0.223 4.564 4.340 0.003 0.000 0.272 296 R C 0.511 176.873 176.300 0.103 0.000 1.074 296 R CA -0.338 55.836 56.100 0.123 0.000 1.105 296 R CB 0.703 31.109 30.300 0.176 0.000 1.008 296 R HN 0.045 nan 8.270 nan 0.000 0.472 297 I N 1.915 122.540 120.570 0.092 0.000 2.752 297 I HA -0.086 4.085 4.170 0.003 0.000 0.287 297 I C 0.834 177.013 176.117 0.103 0.000 1.188 297 I CA 0.525 61.879 61.300 0.090 0.000 1.427 297 I CB 0.784 38.834 38.000 0.082 0.000 1.365 297 I HN 0.734 nan 8.210 nan 0.000 0.585 298 T N 3.716 118.330 114.554 0.100 0.000 2.847 298 T HA 0.432 4.784 4.350 0.003 0.000 0.279 298 T C 1.060 175.831 174.700 0.117 0.000 0.984 298 T CA -0.171 61.996 62.100 0.112 0.000 0.988 298 T CB 1.597 70.522 68.868 0.096 0.000 1.040 298 T HN 0.707 nan 8.240 nan 0.000 0.528 299 A N 1.108 124.013 122.820 0.143 0.000 1.902 299 A HA 0.179 4.500 4.320 0.003 0.000 0.217 299 A C 2.658 180.270 177.584 0.046 0.000 1.181 299 A CA 1.883 53.967 52.037 0.078 0.000 0.623 299 A CB -1.584 17.447 19.000 0.051 0.000 0.818 299 A HN 1.265 nan 8.150 nan 0.000 0.443 300 A N -0.810 122.051 122.820 0.069 0.000 1.902 300 A HA -0.214 4.107 4.320 0.003 0.000 0.217 300 A C 2.126 179.752 177.584 0.069 0.000 1.181 300 A CA 1.719 53.796 52.037 0.067 0.000 0.623 300 A CB -0.568 18.480 19.000 0.079 0.000 0.818 300 A HN 0.654 nan 8.150 nan 0.000 0.443 301 Q N -0.752 119.097 119.800 0.081 0.000 2.119 301 Q HA -0.055 4.287 4.340 0.003 0.000 0.201 301 Q C 2.392 178.463 176.000 0.118 0.000 0.972 301 Q CA 1.301 57.158 55.803 0.090 0.000 0.847 301 Q CB -0.362 28.431 28.738 0.093 0.000 0.903 301 Q HN 0.687 nan 8.270 nan 0.000 0.433 302 A N 0.730 123.628 122.820 0.130 0.000 1.930 302 A HA -0.138 4.184 4.320 0.003 0.000 0.217 302 A C 2.020 179.774 177.584 0.285 0.000 1.175 302 A CA 0.964 53.127 52.037 0.211 0.000 0.627 302 A CB -0.593 18.509 19.000 0.171 0.000 0.815 302 A HN 0.293 nan 8.150 nan 0.000 0.443 303 L N -0.897 120.380 121.223 0.091 0.000 2.131 303 L HA -0.176 4.165 4.340 0.003 0.000 0.210 303 L C 2.773 179.536 176.870 -0.180 0.000 1.092 303 L CA 0.990 55.840 54.840 0.017 0.000 0.759 303 L CB -0.349 41.703 42.059 -0.011 0.000 0.903 303 L HN 0.428 nan 8.230 nan 0.000 0.435 304 A N -2.212 120.480 122.820 -0.215 0.000 2.238 304 A HA -0.073 4.248 4.320 0.003 0.000 0.208 304 A C 1.020 178.607 177.584 0.005 0.000 1.177 304 A CA -0.025 51.821 52.037 -0.319 0.000 0.804 304 A CB -0.654 18.287 19.000 -0.098 0.000 0.823 304 A HN 0.324 nan 8.150 nan 0.000 0.482 305 H N -0.042 119.085 119.070 0.095 0.000 2.815 305 H HA 0.271 4.829 4.556 0.002 0.000 0.350 305 H C 1.452 176.850 175.328 0.118 0.000 1.080 305 H CA 0.477 56.596 56.048 0.118 0.000 1.433 305 H CB 1.118 30.969 29.762 0.148 0.000 1.432 305 H HN 0.162 nan 8.280 nan 0.000 0.592 306 A N 5.030 127.743 122.820 -0.178 0.000 2.076 306 A HA -0.254 4.068 4.320 0.003 0.000 0.220 306 A C 1.977 179.632 177.584 0.119 0.000 1.160 306 A CA 1.267 53.285 52.037 -0.031 0.000 0.653 306 A CB -0.875 18.043 19.000 -0.136 0.000 0.801 306 A HN 0.851 nan 8.150 nan 0.000 0.455 307 Y N -0.518 119.863 120.300 0.135 0.000 2.256 307 Y HA -0.171 4.381 4.550 0.003 0.000 0.288 307 Y C 1.041 176.785 175.900 -0.260 0.000 1.155 307 Y CA 1.377 59.377 58.100 -0.167 0.000 1.203 307 Y CB -0.333 37.841 38.460 -0.476 0.000 0.980 307 Y HN 0.340 nan 8.280 nan 0.000 0.530 308 F N -1.175 118.895 119.950 0.200 0.000 2.668 308 F HA 0.350 4.879 4.527 0.002 0.000 0.297 308 F C 1.940 177.800 175.800 0.101 0.000 1.124 308 F CA 0.075 58.168 58.000 0.154 0.000 1.353 308 F CB -0.330 38.867 39.000 0.328 0.000 0.992 308 F HN 0.041 nan 8.300 nan 0.000 0.524 309 A N 0.860 123.772 122.820 0.153 0.000 1.948 309 A HA -0.268 4.053 4.320 0.003 0.000 0.220 309 A C 2.342 179.916 177.584 -0.016 0.000 1.177 309 A CA 2.070 54.161 52.037 0.090 0.000 0.636 309 A CB -0.585 18.432 19.000 0.029 0.000 0.815 309 A HN 0.591 nan 8.150 nan 0.000 0.449 310 Q N -2.509 117.202 119.800 -0.149 0.000 2.435 310 Q HA -0.062 4.280 4.340 0.003 0.000 0.207 310 Q C 1.205 176.845 176.000 -0.600 0.000 0.956 310 Q CA 1.292 56.864 55.803 -0.385 0.000 0.917 310 Q CB -0.267 28.154 28.738 -0.527 0.000 0.997 310 Q HN 0.781 nan 8.270 nan 0.000 0.497 311 Y N -0.602 119.587 120.300 -0.184 0.000 2.581 311 Y HA 0.153 4.704 4.550 0.003 0.000 0.271 311 Y C 0.602 176.261 175.900 -0.403 0.000 1.100 311 Y CA -0.566 57.269 58.100 -0.441 0.000 1.281 311 Y CB 0.224 38.151 38.460 -0.888 0.000 1.237 311 Y HN 0.220 nan 8.280 nan 0.000 0.514 312 H N 2.021 121.036 119.070 -0.092 0.000 3.091 312 H HA 0.124 4.682 4.556 0.003 0.000 0.289 312 H C -1.041 174.353 175.328 0.110 0.000 0.995 312 H CA -0.096 56.033 56.048 0.136 0.000 1.461 312 H CB 0.092 29.998 29.762 0.239 0.000 1.510 312 H HN 0.052 nan 8.280 nan 0.000 0.546 313 D N 7.037 127.352 120.400 -0.142 0.000 2.473 313 D HA 0.172 4.814 4.640 0.003 0.000 0.253 313 D C -2.041 174.127 176.300 -0.220 0.000 1.233 313 D CA -2.322 51.539 54.000 -0.230 0.000 0.908 313 D CB 1.796 42.568 40.800 -0.046 0.000 1.170 313 D HN 0.353 nan 8.370 nan 0.000 0.558 314 P HA -0.046 nan 4.420 nan 0.000 0.225 314 P C 0.335 177.644 177.300 0.015 0.000 1.148 314 P CA 0.657 63.712 63.100 -0.074 0.000 0.779 314 P CB 0.598 32.280 31.700 -0.029 0.000 0.780 315 D N -0.565 119.829 120.400 -0.010 0.000 2.340 315 D HA -0.029 4.612 4.640 0.003 0.000 0.220 315 D C 0.343 176.662 176.300 0.032 0.000 1.039 315 D CA 0.821 54.830 54.000 0.016 0.000 0.866 315 D CB -0.080 40.721 40.800 0.002 0.000 0.913 315 D HN 0.184 nan 8.370 nan 0.000 0.523 316 D N 0.496 120.924 120.400 0.046 0.000 2.945 316 D HA 0.097 4.739 4.640 0.003 0.000 0.366 316 D C -0.735 175.630 176.300 0.108 0.000 1.352 316 D CA -0.143 53.895 54.000 0.062 0.000 0.810 316 D CB 0.034 40.867 40.800 0.055 0.000 1.170 316 D HN -0.119 nan 8.370 nan 0.000 0.461 317 E N 1.387 121.661 120.200 0.124 0.000 3.626 317 E HA 0.209 4.561 4.350 0.003 0.000 0.245 317 E C -2.434 174.270 176.600 0.174 0.000 1.236 317 E CA -1.454 55.043 56.400 0.161 0.000 1.072 317 E CB 1.478 31.284 29.700 0.177 0.000 1.309 317 E HN 0.241 nan 8.360 nan 0.000 0.400 318 P HA 0.130 nan 4.420 nan 0.000 0.274 318 P C -0.077 177.404 177.300 0.302 0.000 1.246 318 P CA -0.327 62.905 63.100 0.219 0.000 0.795 318 P CB 1.266 33.084 31.700 0.196 0.000 1.006 319 V N 0.307 120.354 119.914 0.222 0.000 2.975 319 V HA 0.586 4.707 4.120 0.003 0.000 0.318 319 V C 0.580 176.707 176.094 0.055 0.000 1.077 319 V CA -0.864 61.508 62.300 0.119 0.000 1.000 319 V CB 1.471 33.326 31.823 0.054 0.000 1.066 319 V HN 0.790 nan 8.190 nan 0.000 0.452 320 A N 1.307 123.927 122.820 -0.333 0.000 2.322 320 A HA 0.455 4.777 4.320 0.003 0.000 0.269 320 A C -0.135 177.395 177.584 -0.090 0.000 1.094 320 A CA -0.491 51.247 52.037 -0.499 0.000 0.807 320 A CB 0.046 18.481 19.000 -0.941 0.000 1.047 320 A HN 0.828 nan 8.150 nan 0.000 0.487 321 D N 1.349 121.749 120.400 -0.001 0.000 2.400 321 D HA 0.262 4.904 4.640 0.003 0.000 0.238 321 D C -2.246 174.203 176.300 0.248 0.000 1.157 321 D CA -0.496 53.564 54.000 0.100 0.000 0.889 321 D CB -0.078 40.764 40.800 0.070 0.000 1.199 321 D HN 0.209 nan 8.370 nan 0.000 0.436 322 P HA -0.070 nan 4.420 nan 0.000 0.261 322 P C -0.827 176.594 177.300 0.203 0.000 1.173 322 P CA 0.450 63.648 63.100 0.163 0.000 0.760 322 P CB 0.074 31.834 31.700 0.101 0.000 0.783 323 Y N 3.003 123.238 120.300 -0.108 0.000 2.328 323 Y HA 0.303 4.854 4.550 0.002 0.000 0.333 323 Y C -0.304 175.512 175.900 -0.140 0.000 0.958 323 Y CA -1.535 56.352 58.100 -0.356 0.000 1.167 323 Y CB 0.816 38.966 38.460 -0.516 0.000 1.151 323 Y HN 0.235 nan 8.280 nan 0.000 0.470 324 D N 4.693 124.762 120.400 -0.553 0.000 2.374 324 D HA 0.097 4.738 4.640 0.003 0.000 0.240 324 D C -0.001 175.985 176.300 -0.523 0.000 1.229 324 D CA 0.423 54.191 54.000 -0.387 0.000 0.895 324 D CB 0.824 41.529 40.800 -0.159 0.000 1.046 324 D HN 0.777 nan 8.370 nan 0.000 0.498 325 Q N 1.548 121.108 119.800 -0.399 0.000 2.222 325 Q HA 0.026 4.367 4.340 0.003 0.000 0.206 325 Q C 1.607 177.410 176.000 -0.328 0.000 0.877 325 Q CA -0.162 55.423 55.803 -0.362 0.000 0.958 325 Q CB 0.405 28.985 28.738 -0.263 0.000 1.075 325 Q HN 0.569 nan 8.270 nan 0.000 0.483 326 S N -0.013 115.617 115.700 -0.118 0.000 2.399 326 S HA -0.206 4.265 4.470 0.003 0.000 0.231 326 S C 1.711 176.306 174.600 -0.008 0.000 1.022 326 S CA 0.892 59.057 58.200 -0.059 0.000 0.983 326 S CB -0.672 62.530 63.200 0.003 0.000 0.803 326 S HN 0.619 nan 8.310 nan 0.000 0.480 327 F N 2.182 122.192 119.950 0.100 0.000 2.236 327 F HA 0.049 4.578 4.527 0.003 0.000 0.302 327 F C 2.030 178.001 175.800 0.284 0.000 1.073 327 F CA 1.286 59.433 58.000 0.245 0.000 1.336 327 F CB -0.905 38.371 39.000 0.460 0.000 1.040 327 F HN 0.112 nan 8.300 nan 0.000 0.507 328 E N 1.298 121.087 120.200 -0.685 0.000 2.160 328 E HA -0.171 4.181 4.350 0.003 0.000 0.195 328 E C 2.329 178.853 176.600 -0.128 0.000 0.991 328 E CA 1.570 57.669 56.400 -0.502 0.000 0.810 328 E CB -0.483 28.866 29.700 -0.586 0.000 0.742 328 E HN 0.592 nan 8.360 nan 0.000 0.466 329 S N -0.700 114.956 115.700 -0.073 0.000 2.527 329 S HA 0.089 4.561 4.470 0.003 0.000 0.222 329 S C 0.872 175.508 174.600 0.059 0.000 0.985 329 S CA -0.179 58.013 58.200 -0.013 0.000 0.921 329 S CB 0.070 63.252 63.200 -0.030 0.000 0.772 329 S HN -0.008 nan 8.310 nan 0.000 0.529 330 R N 1.750 122.337 120.500 0.144 0.000 2.410 330 R HA 0.360 4.701 4.340 0.003 0.000 0.288 330 R C -1.226 175.222 176.300 0.246 0.000 1.051 330 R CA -0.340 55.854 56.100 0.156 0.000 1.021 330 R CB 0.611 30.980 30.300 0.115 0.000 1.032 330 R HN 0.229 nan 8.270 nan 0.000 0.481 331 D N 3.411 123.888 120.400 0.128 0.000 2.472 331 D HA 0.224 4.866 4.640 0.003 0.000 0.234 331 D C -1.068 175.261 176.300 0.049 0.000 1.088 331 D CA -0.476 53.609 54.000 0.142 0.000 0.882 331 D CB 0.468 41.316 40.800 0.080 0.000 1.037 331 D HN 0.049 nan 8.370 nan 0.000 0.520 332 L N 2.616 123.872 121.223 0.054 0.000 2.303 332 L HA 0.541 4.882 4.340 0.003 0.000 0.266 332 L C 0.029 176.853 176.870 -0.078 0.000 1.011 332 L CA -1.026 53.665 54.840 -0.247 0.000 0.818 332 L CB 1.576 43.030 42.059 -1.008 0.000 1.326 332 L HN 0.402 nan 8.230 nan 0.000 0.435 333 L N 1.877 123.019 121.223 -0.135 0.000 2.452 333 L HA 0.207 4.549 4.340 0.003 0.000 0.267 333 L C 1.598 178.495 176.870 0.044 0.000 1.188 333 L CA -0.174 54.650 54.840 -0.025 0.000 0.821 333 L CB 0.406 42.430 42.059 -0.058 0.000 1.102 333 L HN 0.570 nan 8.230 nan 0.000 0.470 334 I N 0.590 121.237 120.570 0.128 0.000 2.194 334 I HA -0.303 3.868 4.170 0.003 0.000 0.246 334 I C 1.652 177.815 176.117 0.076 0.000 1.093 334 I CA 1.312 62.723 61.300 0.186 0.000 1.355 334 I CB -0.224 37.849 38.000 0.122 0.000 1.046 334 I HN 0.749 nan 8.210 nan 0.000 0.413 335 D N 0.604 120.993 120.400 -0.019 0.000 2.218 335 D HA -0.153 4.488 4.640 0.003 0.000 0.204 335 D C 2.107 178.344 176.300 -0.105 0.000 0.976 335 D CA 1.053 55.003 54.000 -0.083 0.000 0.853 335 D CB -0.091 40.661 40.800 -0.080 0.000 0.939 335 D HN 0.465 nan 8.370 nan 0.000 0.481 336 E N -0.554 119.560 120.200 -0.143 0.000 2.046 336 E HA -0.125 4.226 4.350 0.003 0.000 0.190 336 E C 2.153 178.594 176.600 -0.265 0.000 0.982 336 E CA 0.551 56.800 56.400 -0.251 0.000 0.800 336 E CB -0.191 29.282 29.700 -0.379 0.000 0.756 336 E HN 0.398 nan 8.360 nan 0.000 0.449 337 W N 1.786 123.022 121.300 -0.108 0.000 2.338 337 W HA -0.189 4.472 4.660 0.002 0.000 0.304 337 W C 2.504 179.000 176.519 -0.038 0.000 1.212 337 W CA 0.870 58.150 57.345 -0.108 0.000 1.264 337 W CB -0.017 29.447 29.460 0.007 0.000 1.142 337 W HN 0.026 nan 8.180 nan 0.000 0.512 338 K N 0.181 120.630 120.400 0.083 0.000 2.026 338 K HA -0.224 4.098 4.320 0.003 0.000 0.208 338 K C 2.363 178.994 176.600 0.051 0.000 1.048 338 K CA 1.798 57.938 56.287 -0.244 0.000 0.929 338 K CB -0.548 31.573 32.500 -0.631 0.000 0.713 338 K HN -0.019 nan 8.250 nan 0.000 0.439 339 S N 0.433 116.137 115.700 0.006 0.000 2.382 339 S HA -0.071 4.400 4.470 0.003 0.000 0.228 339 S C 1.915 176.586 174.600 0.118 0.000 1.027 339 S CA 0.973 59.204 58.200 0.053 0.000 0.991 339 S CB -0.224 62.963 63.200 -0.022 0.000 0.823 339 S HN 0.340 nan 8.310 nan 0.000 0.469 340 L N 0.688 121.946 121.223 0.060 0.000 2.046 340 L HA -0.091 4.251 4.340 0.003 0.000 0.208 340 L C 2.784 179.859 176.870 0.341 0.000 1.077 340 L CA 1.601 56.491 54.840 0.084 0.000 0.747 340 L CB -1.048 40.853 42.059 -0.263 0.000 0.896 340 L HN 0.337 nan 8.230 nan 0.000 0.432 341 T N -1.399 113.435 114.554 0.467 0.000 2.708 341 T HA -0.250 4.102 4.350 0.003 0.000 0.266 341 T C 1.715 176.661 174.700 0.410 0.000 1.037 341 T CA 1.379 63.831 62.100 0.587 0.000 1.146 341 T CB -0.410 68.921 68.868 0.770 0.000 0.865 341 T HN 0.242 nan 8.240 nan 0.000 0.435 342 Y N 2.496 122.890 120.300 0.157 0.000 2.128 342 Y HA -0.220 4.332 4.550 0.002 0.000 0.284 342 Y C 2.094 177.922 175.900 -0.121 0.000 1.154 342 Y CA 1.489 59.398 58.100 -0.320 0.000 1.149 342 Y CB -0.603 37.582 38.460 -0.458 0.000 0.976 342 Y HN 0.164 nan 8.280 nan 0.000 0.505 343 D N 0.012 120.429 120.400 0.028 0.000 2.106 343 D HA -0.194 4.447 4.640 0.003 0.000 0.191 343 D C 2.048 178.341 176.300 -0.011 0.000 0.997 343 D CA 1.744 55.733 54.000 -0.018 0.000 0.834 343 D CB -0.297 40.543 40.800 0.067 0.000 0.956 343 D HN 0.452 nan 8.370 nan 0.000 0.448 344 E N 0.390 120.643 120.200 0.087 0.000 2.153 344 E HA -0.100 4.252 4.350 0.003 0.000 0.194 344 E C 2.435 179.082 176.600 0.078 0.000 0.988 344 E CA 0.273 56.734 56.400 0.101 0.000 0.811 344 E CB -0.197 29.578 29.700 0.125 0.000 0.746 344 E HN 0.192 nan 8.360 nan 0.000 0.466 345 V N 1.807 121.727 119.914 0.010 0.000 2.295 345 V HA -0.235 3.887 4.120 0.003 0.000 0.246 345 V C 2.365 178.446 176.094 -0.023 0.000 1.049 345 V CA 1.245 63.536 62.300 -0.016 0.000 1.024 345 V CB -0.357 31.411 31.823 -0.092 0.000 0.648 345 V HN 0.209 nan 8.190 nan 0.000 0.447 346 I N 1.196 121.658 120.570 -0.181 0.000 2.315 346 I HA -0.136 4.035 4.170 0.003 0.000 0.248 346 I C 2.504 178.611 176.117 -0.017 0.000 1.117 346 I CA 2.129 63.334 61.300 -0.157 0.000 1.404 346 I CB -1.296 36.524 38.000 -0.300 0.000 1.071 346 I HN 0.550 nan 8.210 nan 0.000 0.419 347 S N 0.137 115.847 115.700 0.016 0.000 2.603 347 S HA -0.038 4.433 4.470 0.003 0.000 0.220 347 S C 0.754 175.405 174.600 0.085 0.000 0.967 347 S CA -0.444 57.781 58.200 0.042 0.000 0.920 347 S CB -0.928 62.295 63.200 0.039 0.000 0.773 347 S HN 0.219 nan 8.310 nan 0.000 0.529 348 F N 2.912 122.866 119.950 0.006 0.000 2.578 348 F HA 0.391 4.919 4.527 0.002 0.000 0.381 348 F C -0.349 175.470 175.800 0.032 0.000 1.069 348 F CA -0.422 57.596 58.000 0.029 0.000 1.231 348 F CB 0.607 39.635 39.000 0.047 0.000 1.086 348 F HN -0.074 nan 8.300 nan 0.000 0.564 349 V N 9.022 128.466 119.914 -0.784 0.000 2.357 349 V HA 0.312 4.433 4.120 0.003 0.000 0.284 349 V C -1.816 173.691 176.094 -0.978 0.000 1.018 349 V CA -1.630 60.292 62.300 -0.629 0.000 0.841 349 V CB 1.071 32.708 31.823 -0.309 0.000 0.991 349 V HN 0.692 nan 8.190 nan 0.000 0.437 350 P HA 0.268 nan 4.420 nan 0.000 0.270 350 P C -2.592 174.600 177.300 -0.181 0.000 1.223 350 P CA -1.095 61.804 63.100 -0.333 0.000 0.785 350 P CB -0.025 31.695 31.700 0.035 0.000 0.923 351 P HA 0.275 nan 4.420 nan 0.000 0.276 351 P C -2.261 175.026 177.300 -0.022 0.000 1.244 351 P CA -1.379 61.699 63.100 -0.037 0.000 0.801 351 P CB -0.895 30.806 31.700 0.003 0.000 1.006 352 P HA 0.230 nan 4.420 nan 0.000 0.274 352 P C -0.487 176.803 177.300 -0.017 0.000 1.231 352 P CA -0.378 62.708 63.100 -0.023 0.000 0.790 352 P CB 0.473 32.157 31.700 -0.027 0.000 0.951 353 L N 1.135 122.349 121.223 -0.015 0.000 2.410 353 L HA 0.389 4.731 4.340 0.003 0.000 0.273 353 L C 0.955 177.812 176.870 -0.022 0.000 1.144 353 L CA 1.424 56.253 54.840 -0.018 0.000 0.863 353 L CB -0.503 41.546 42.059 -0.017 0.000 1.140 353 L HN 0.645 nan 8.230 nan 0.000 0.463 354 D N 2.088 122.471 120.400 -0.027 0.000 2.763 354 D HA 0.625 5.266 4.640 0.003 0.000 0.235 354 D C -0.091 176.190 176.300 -0.032 0.000 1.334 354 D CA 0.056 54.039 54.000 -0.028 0.000 0.950 354 D CB 1.007 41.789 40.800 -0.030 0.000 1.433 354 D HN 0.692 nan 8.370 nan 0.000 0.580 355 Q N 0.000 119.785 119.800 -0.026 0.000 2.315 355 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 355 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 355 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481