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 3ouz_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXEIKSILI ANRGEIALRA LRTIKEXGKK AICVYSEADK DALYLKYADA DATA SEQUENCE SICIGKARSS ESYLNIPAII AAAEIAEADA IFPGYGFLSE NQNFVEICAK DATA SEQUENCE HNIKFIGPSV EAXNLXSDKS KAKQVXQRAG VPVIPGSDGA LAGAEAAKKL DATA SEQUENCE AKEIGYPVIL KAAAGGGGRG XRVVENEKDL EKAYWSAESE AXTAFGDGTX DATA SEQUENCE YXEKYIQNPR HIEVQVIGDS FGNVIHVGER DCSXQRRHQK LIEESPAILL DATA SEQUENCE DEKTRTRLHE TAIKAAKAIG YEGAGTFEFL VDKNLDFYFI EXNTRLQVEH DATA SEQUENCE CVSEXVSGID IIEQXIKVAE GYALPSQESI KLNGHSIECR ITAEDSKTFL DATA SEQUENCE PSPGKITKYI PPAGRNVRXE SHCYQDYSVP AYYDSXIGKL VVWAEDRNKA DATA SEQUENCE IAKXKVALDE LLISGIKTTK DFHLSXXENP DFINNNYDTN YLARH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.499 175.510 -0.019 0.000 1.280 -1 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 -1 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 3 I N 4.293 124.878 120.570 0.026 0.000 2.377 3 I HA 0.312 4.498 4.170 0.027 0.000 0.293 3 I C 0.751 176.881 176.117 0.022 0.000 0.987 3 I CA -0.394 60.918 61.300 0.019 0.000 1.185 3 I CB 1.553 39.565 38.000 0.020 0.000 1.341 3 I HN 0.563 nan 8.210 nan 0.000 0.455 4 K N 2.510 122.920 120.400 0.017 0.000 2.335 4 K HA 0.254 4.590 4.320 0.027 0.000 0.195 4 K C -0.147 176.460 176.600 0.013 0.000 1.058 4 K CA 0.378 56.674 56.287 0.015 0.000 0.988 4 K CB 0.543 33.051 32.500 0.014 0.000 0.880 4 K HN 0.488 nan 8.250 nan 0.000 0.513 5 S N 0.795 116.503 115.700 0.014 0.000 2.614 5 S HA 0.464 4.950 4.470 0.027 0.000 0.275 5 S C -0.943 173.668 174.600 0.018 0.000 1.161 5 S CA -0.718 57.491 58.200 0.015 0.000 0.969 5 S CB 1.687 64.898 63.200 0.019 0.000 1.059 5 S HN 0.068 nan 8.310 nan 0.000 0.482 6 I N 3.089 123.668 120.570 0.016 0.000 2.418 6 I HA 0.396 4.582 4.170 0.027 0.000 0.287 6 I C -0.664 175.475 176.117 0.035 0.000 1.008 6 I CA -0.714 60.601 61.300 0.025 0.000 1.104 6 I CB 1.603 39.608 38.000 0.008 0.000 1.264 6 I HN 0.469 nan 8.210 nan 0.000 0.438 7 L N 7.136 128.391 121.223 0.054 0.000 2.290 7 L HA 0.421 4.777 4.340 0.027 0.000 0.284 7 L C -0.459 176.460 176.870 0.081 0.000 1.078 7 L CA -0.448 54.430 54.840 0.062 0.000 0.815 7 L CB 0.506 42.605 42.059 0.067 0.000 1.162 7 L HN 0.418 nan 8.230 nan 0.000 0.435 8 I N 5.954 126.562 120.570 0.063 0.000 2.308 8 I HA 0.157 4.343 4.170 0.027 0.000 0.293 8 I C 0.782 176.911 176.117 0.019 0.000 1.078 8 I CA -0.044 61.295 61.300 0.064 0.000 1.292 8 I CB 0.651 38.645 38.000 -0.009 0.000 1.423 8 I HN 0.704 nan 8.210 nan 0.000 0.493 9 A N 6.648 129.475 122.820 0.012 0.000 3.168 9 A HA 0.397 4.733 4.320 0.027 0.000 0.260 9 A C 0.417 177.892 177.584 -0.182 0.000 1.598 9 A CA -0.068 51.942 52.037 -0.044 0.000 1.285 9 A CB -0.471 18.527 19.000 -0.005 0.000 1.149 9 A HN 0.787 nan 8.150 nan 0.000 0.630 10 N N 0.132 118.676 118.700 -0.260 0.000 3.387 10 N HA 0.413 5.169 4.740 0.027 0.000 0.294 10 N C -1.041 174.108 175.510 -0.602 0.000 1.519 10 N CA -0.396 52.330 53.050 -0.540 0.000 0.875 10 N CB 1.315 39.589 38.487 -0.355 0.000 1.657 10 N HN 0.662 nan 8.380 nan 0.000 0.527 11 R N -0.798 119.278 120.500 -0.707 0.000 2.810 11 R HA 0.749 5.105 4.340 0.027 0.000 0.266 11 R C 0.451 176.466 176.300 -0.476 0.000 1.061 11 R CA -0.083 55.666 56.100 -0.585 0.000 0.943 11 R CB 0.268 30.054 30.300 -0.857 0.000 1.237 11 R HN 0.707 nan 8.270 nan 0.000 0.459 12 G N 0.759 109.368 108.800 -0.320 0.000 2.569 12 G HA2 -0.355 3.621 3.960 0.027 0.000 0.259 12 G HA3 -0.355 3.621 3.960 0.027 0.000 0.259 12 G C 0.727 175.236 174.900 -0.650 0.000 1.263 12 G CA 0.511 45.242 45.100 -0.615 0.000 0.928 12 G HN 0.921 nan 8.290 nan 0.000 0.572 13 E N -0.200 119.682 120.200 -0.530 0.000 2.097 13 E HA -0.154 4.212 4.350 0.027 0.000 0.196 13 E C 2.562 179.117 176.600 -0.075 0.000 1.000 13 E CA 2.038 58.376 56.400 -0.103 0.000 0.804 13 E CB -0.426 29.350 29.700 0.126 0.000 0.740 13 E HN 0.863 nan 8.360 nan 0.000 0.454 14 I N 1.650 122.152 120.570 -0.114 0.000 2.394 14 I HA -0.068 4.118 4.170 0.027 0.000 0.251 14 I C 2.326 178.305 176.117 -0.230 0.000 1.136 14 I CA 1.125 62.340 61.300 -0.142 0.000 1.425 14 I CB -0.660 37.097 38.000 -0.404 0.000 1.079 14 I HN 0.144 nan 8.210 nan 0.000 0.425 15 A N 0.089 122.656 122.820 -0.421 0.000 1.902 15 A HA -0.193 4.143 4.320 0.027 0.000 0.217 15 A C 2.222 179.534 177.584 -0.453 0.000 1.181 15 A CA 1.935 53.626 52.037 -0.577 0.000 0.623 15 A CB -1.077 17.233 19.000 -1.151 0.000 0.818 15 A HN 0.483 nan 8.150 nan 0.000 0.443 16 L N -0.184 120.829 121.223 -0.350 0.000 2.056 16 L HA -0.069 4.287 4.340 0.027 0.000 0.207 16 L C 2.381 179.244 176.870 -0.011 0.000 1.078 16 L CA 2.467 57.294 54.840 -0.022 0.000 0.749 16 L CB -0.744 41.419 42.059 0.174 0.000 0.901 16 L HN 0.423 nan 8.230 nan 0.000 0.433 17 R N 0.415 120.901 120.500 -0.023 0.000 2.096 17 R HA -0.139 4.217 4.340 0.027 0.000 0.240 17 R C 2.109 178.354 176.300 -0.092 0.000 1.139 17 R CA 2.087 58.188 56.100 0.002 0.000 0.952 17 R CB -1.056 29.295 30.300 0.085 0.000 0.854 17 R HN 0.470 nan 8.270 nan 0.000 0.436 18 A N 0.704 123.404 122.820 -0.201 0.000 1.898 18 A HA -0.081 4.255 4.320 0.027 0.000 0.216 18 A C 2.305 179.716 177.584 -0.288 0.000 1.181 18 A CA 1.402 53.187 52.037 -0.420 0.000 0.620 18 A CB -0.778 17.819 19.000 -0.672 0.000 0.819 18 A HN 0.464 nan 8.150 nan 0.000 0.442 19 L N -0.509 120.611 121.223 -0.172 0.000 2.042 19 L HA -0.239 4.117 4.340 0.027 0.000 0.210 19 L C 2.661 179.490 176.870 -0.070 0.000 1.076 19 L CA 1.829 56.618 54.840 -0.086 0.000 0.749 19 L CB -0.289 41.776 42.059 0.011 0.000 0.893 19 L HN 0.355 nan 8.230 nan 0.000 0.432 20 R N -0.969 119.495 120.500 -0.060 0.000 2.083 20 R HA -0.153 4.203 4.340 0.027 0.000 0.237 20 R C 2.175 178.428 176.300 -0.079 0.000 1.137 20 R CA 2.092 58.155 56.100 -0.062 0.000 0.951 20 R CB -0.850 29.424 30.300 -0.044 0.000 0.851 20 R HN 0.396 nan 8.270 nan 0.000 0.434 21 T N 1.295 115.788 114.554 -0.101 0.000 2.708 21 T HA -0.088 4.278 4.350 0.027 0.000 0.266 21 T C 1.909 176.545 174.700 -0.108 0.000 1.037 21 T CA 1.235 63.272 62.100 -0.106 0.000 1.146 21 T CB -0.165 68.623 68.868 -0.133 0.000 0.865 21 T HN 0.135 nan 8.240 nan 0.000 0.435 22 I N 0.720 121.209 120.570 -0.136 0.000 2.163 22 I HA -0.216 3.970 4.170 0.027 0.000 0.243 22 I C 2.555 178.632 176.117 -0.066 0.000 1.085 22 I CA 1.464 62.699 61.300 -0.109 0.000 1.347 22 I CB -0.287 37.638 38.000 -0.124 0.000 1.044 22 I HN 0.201 nan 8.210 nan 0.000 0.408 23 K N 0.440 120.804 120.400 -0.060 0.000 2.097 23 K HA -0.067 4.269 4.320 0.027 0.000 0.205 23 K C 0.892 177.465 176.600 -0.047 0.000 1.050 23 K CA 0.722 56.983 56.287 -0.044 0.000 0.938 23 K CB -0.156 32.319 32.500 -0.040 0.000 0.718 23 K HN 0.388 nan 8.250 nan 0.000 0.442 27 K N 0.978 121.370 120.400 -0.013 0.000 2.123 27 K HA 0.565 4.901 4.320 0.027 0.000 0.248 27 K C -0.220 176.376 176.600 -0.007 0.000 0.969 27 K CA -0.927 55.356 56.287 -0.007 0.000 0.882 27 K CB 1.457 33.952 32.500 -0.009 0.000 1.080 27 K HN -0.159 nan 8.250 nan 0.000 0.441 28 K N 1.075 121.476 120.400 0.001 0.000 2.350 28 K HA 0.214 4.550 4.320 0.027 0.000 0.279 28 K C -0.399 176.204 176.600 0.006 0.000 1.027 28 K CA -0.195 56.097 56.287 0.007 0.000 0.969 28 K CB 1.253 33.761 32.500 0.015 0.000 0.954 28 K HN 0.714 nan 8.250 nan 0.000 0.474 29 A N 4.740 127.567 122.820 0.012 0.000 2.258 29 A HA 0.470 4.806 4.320 0.027 0.000 0.316 29 A C -0.303 177.303 177.584 0.038 0.000 1.279 29 A CA -0.781 51.264 52.037 0.012 0.000 0.876 29 A CB 0.245 19.249 19.000 0.007 0.000 1.170 29 A HN 0.506 nan 8.150 nan 0.000 0.520 30 I N 2.061 122.656 120.570 0.041 0.000 2.354 30 I HA 0.307 4.493 4.170 0.027 0.000 0.292 30 I C -0.074 176.088 176.117 0.075 0.000 0.989 30 I CA -0.445 60.891 61.300 0.060 0.000 1.188 30 I CB 0.561 38.592 38.000 0.051 0.000 1.342 30 I HN 0.509 nan 8.210 nan 0.000 0.457 31 C N 6.024 125.393 119.300 0.115 0.000 2.399 31 C HA 0.779 5.255 4.460 0.027 0.000 0.348 31 C C 0.519 175.623 174.990 0.190 0.000 1.183 31 C CA -0.513 58.601 59.018 0.159 0.000 2.023 31 C CB 1.902 29.798 27.740 0.259 0.000 2.361 31 C HN 0.660 nan 8.230 nan 0.000 0.521 32 V N 0.948 120.980 119.914 0.197 0.000 2.960 32 V HA 0.916 5.052 4.120 0.027 0.000 0.315 32 V C -1.204 175.082 176.094 0.319 0.000 1.087 32 V CA -0.674 61.718 62.300 0.153 0.000 0.982 32 V CB 1.569 33.402 31.823 0.017 0.000 1.039 32 V HN 0.986 nan 8.190 nan 0.000 0.437 33 Y N 0.502 120.820 120.300 0.030 0.000 2.519 33 Y HA 0.815 5.373 4.550 0.014 0.000 0.336 33 Y C -0.127 175.686 175.900 -0.145 0.000 1.089 33 Y CA -0.479 57.650 58.100 0.049 0.000 1.025 33 Y CB 0.910 39.436 38.460 0.109 0.000 1.318 33 Y HN 1.011 nan 8.280 nan 0.000 0.452 34 S N 0.836 116.440 115.700 -0.159 0.000 2.608 34 S HA 0.102 4.588 4.470 0.027 0.000 0.261 34 S C 0.907 175.620 174.600 0.188 0.000 1.314 34 S CA 0.142 58.276 58.200 -0.110 0.000 0.992 34 S CB 1.463 64.681 63.200 0.029 0.000 0.935 34 S HN 1.005 nan 8.310 nan 0.000 0.564 35 E N 0.883 121.167 120.200 0.141 0.000 2.160 35 E HA -0.167 4.199 4.350 0.027 0.000 0.195 35 E C 1.962 178.714 176.600 0.254 0.000 0.991 35 E CA 1.115 57.637 56.400 0.204 0.000 0.810 35 E CB -0.556 29.213 29.700 0.115 0.000 0.742 35 E HN 0.839 nan 8.360 nan 0.000 0.466 36 A N 0.534 123.540 122.820 0.311 0.000 2.121 36 A HA -0.113 4.223 4.320 0.027 0.000 0.218 36 A C 1.227 179.049 177.584 0.396 0.000 1.154 36 A CA 1.203 53.452 52.037 0.354 0.000 0.679 36 A CB 0.093 19.398 19.000 0.509 0.000 0.795 36 A HN 0.180 nan 8.150 nan 0.000 0.458 37 D N -0.884 119.762 120.400 0.409 0.000 2.424 37 D HA 0.121 4.777 4.640 0.027 0.000 0.220 37 D C 1.091 177.488 176.300 0.162 0.000 1.150 37 D CA 0.055 54.261 54.000 0.344 0.000 0.831 37 D CB 0.218 41.251 40.800 0.388 0.000 0.981 37 D HN 0.399 nan 8.370 nan 0.000 0.500 38 K N 0.256 120.737 120.400 0.135 0.000 2.281 38 K HA -0.119 4.217 4.320 0.027 0.000 0.203 38 K C 0.478 176.993 176.600 -0.143 0.000 1.046 38 K CA 0.877 57.099 56.287 -0.108 0.000 0.938 38 K CB 0.254 32.769 32.500 0.026 0.000 0.737 38 K HN -0.020 nan 8.250 nan 0.000 0.458 39 D N 0.051 120.463 120.400 0.019 0.000 2.340 39 D HA 0.089 4.745 4.640 0.027 0.000 0.217 39 D C -0.296 176.052 176.300 0.080 0.000 1.081 39 D CA 0.036 54.088 54.000 0.086 0.000 0.842 39 D CB 0.244 41.181 40.800 0.229 0.000 0.934 39 D HN 0.119 nan 8.370 nan 0.000 0.511 40 A N 0.652 123.405 122.820 -0.112 0.000 2.511 40 A HA 0.081 4.417 4.320 0.027 0.000 0.242 40 A C 1.387 178.604 177.584 -0.612 0.000 1.069 40 A CA -0.278 51.527 52.037 -0.386 0.000 0.763 40 A CB 0.305 18.873 19.000 -0.718 0.000 1.001 40 A HN 0.225 nan 8.150 nan 0.000 0.498 41 L N 3.352 124.273 121.223 -0.504 0.000 2.046 41 L HA -0.179 4.177 4.340 0.027 0.000 0.208 41 L C 2.168 178.634 176.870 -0.674 0.000 1.077 41 L CA 2.581 57.102 54.840 -0.531 0.000 0.747 41 L CB -1.048 40.833 42.059 -0.297 0.000 0.896 41 L HN 0.871 nan 8.230 nan 0.000 0.432 42 Y N -2.186 117.962 120.300 -0.253 0.000 2.497 42 Y HA -0.036 4.523 4.550 0.015 0.000 0.292 42 Y C 1.989 177.786 175.900 -0.171 0.000 1.137 42 Y CA 0.573 58.568 58.100 -0.175 0.000 1.285 42 Y CB -1.360 37.089 38.460 -0.019 0.000 0.991 42 Y HN 0.116 nan 8.280 nan 0.000 0.556 43 L N 0.226 121.204 121.223 -0.410 0.000 2.201 43 L HA -0.129 4.227 4.340 0.027 0.000 0.212 43 L C 2.473 179.217 176.870 -0.210 0.000 1.105 43 L CA 1.491 56.188 54.840 -0.239 0.000 0.775 43 L CB -0.430 41.390 42.059 -0.398 0.000 0.913 43 L HN 0.142 nan 8.230 nan 0.000 0.440 44 K N -0.368 119.817 120.400 -0.358 0.000 2.211 44 K HA -0.152 4.184 4.320 0.027 0.000 0.203 44 K C 1.644 178.198 176.600 -0.077 0.000 1.050 44 K CA 1.357 57.465 56.287 -0.300 0.000 0.945 44 K CB 0.001 32.196 32.500 -0.509 0.000 0.732 44 K HN 0.174 nan 8.250 nan 0.000 0.451 45 Y N -0.484 119.799 120.300 -0.027 0.000 2.497 45 Y HA 0.420 4.978 4.550 0.013 0.000 0.265 45 Y C 0.722 176.629 175.900 0.013 0.000 1.111 45 Y CA -0.651 57.446 58.100 -0.004 0.000 1.288 45 Y CB -0.722 37.746 38.460 0.014 0.000 1.082 45 Y HN -0.060 nan 8.280 nan 0.000 0.536 46 A N 0.686 123.604 122.820 0.163 0.000 2.425 46 A HA 0.067 4.403 4.320 0.027 0.000 0.242 46 A C 1.201 178.835 177.584 0.082 0.000 1.077 46 A CA 0.030 52.139 52.037 0.120 0.000 0.781 46 A CB 0.193 19.265 19.000 0.119 0.000 1.020 46 A HN 0.331 nan 8.150 nan 0.000 0.494 47 D N 0.199 120.638 120.400 0.064 0.000 2.178 47 D HA 0.163 4.819 4.640 0.027 0.000 0.202 47 D C 0.696 177.025 176.300 0.048 0.000 0.974 47 D CA 1.974 56.003 54.000 0.047 0.000 0.841 47 D CB 0.128 40.949 40.800 0.035 0.000 0.953 47 D HN 0.701 nan 8.370 nan 0.000 0.478 48 A N 0.047 122.903 122.820 0.059 0.000 2.594 48 A HA 0.529 4.866 4.320 0.027 0.000 0.295 48 A C -0.924 176.717 177.584 0.095 0.000 1.071 48 A CA -0.575 51.502 52.037 0.066 0.000 0.685 48 A CB 1.810 20.842 19.000 0.055 0.000 1.285 48 A HN 0.016 nan 8.150 nan 0.000 0.405 49 S N 0.339 116.113 115.700 0.124 0.000 2.536 49 S HA 0.854 5.340 4.470 0.027 0.000 0.287 49 S C -0.878 173.861 174.600 0.231 0.000 1.101 49 S CA -0.541 57.787 58.200 0.214 0.000 0.950 49 S CB 1.126 64.470 63.200 0.240 0.000 1.056 49 S HN 0.704 nan 8.310 nan 0.000 0.481 50 I N 1.676 122.348 120.570 0.169 0.000 2.478 50 I HA 0.328 4.514 4.170 0.027 0.000 0.287 50 I C -0.344 175.543 176.117 -0.384 0.000 1.042 50 I CA -0.773 60.509 61.300 -0.031 0.000 1.067 50 I CB 1.752 39.730 38.000 -0.036 0.000 1.233 50 I HN 0.809 nan 8.210 nan 0.000 0.431 51 C N 7.395 126.317 119.300 -0.630 0.000 2.627 51 C HA 0.344 4.820 4.460 0.027 0.000 0.404 51 C C 1.605 176.305 174.990 -0.482 0.000 1.340 51 C CA -0.308 58.117 59.018 -0.988 0.000 1.758 51 C CB -1.046 26.292 27.740 -0.671 0.000 2.501 51 C HN 0.808 nan 8.230 nan 0.000 0.588 52 I N 4.213 124.505 120.570 -0.463 0.000 4.018 52 I HA 0.552 4.738 4.170 0.027 0.000 0.337 52 I C 0.746 176.713 176.117 -0.250 0.000 1.327 52 I CA 0.313 61.430 61.300 -0.305 0.000 1.100 52 I CB -0.352 37.464 38.000 -0.306 0.000 1.025 52 I HN 0.764 nan 8.210 nan 0.000 0.396 53 G N 1.037 109.693 108.800 -0.241 0.000 2.321 53 G HA2 0.237 4.213 3.960 0.027 0.000 0.298 53 G HA3 0.237 4.213 3.960 0.027 0.000 0.298 53 G C -0.746 174.102 174.900 -0.087 0.000 1.385 53 G CA -0.659 44.354 45.100 -0.145 0.000 0.856 53 G HN 0.010 nan 8.290 nan 0.000 0.584 54 K N -0.567 119.817 120.400 -0.027 0.000 2.438 54 K HA 0.567 4.903 4.320 0.027 0.000 0.206 54 K C 0.927 177.560 176.600 0.054 0.000 1.081 54 K CA 0.483 56.781 56.287 0.018 0.000 1.053 54 K CB 1.368 33.873 32.500 0.009 0.000 0.908 54 K HN 0.709 nan 8.250 nan 0.000 0.556 55 A N 1.296 124.154 122.820 0.064 0.000 3.540 55 A HA 0.499 4.835 4.320 0.027 0.000 0.180 55 A C -0.062 177.630 177.584 0.181 0.000 1.231 55 A CA -0.611 51.483 52.037 0.095 0.000 0.873 55 A CB 0.366 19.404 19.000 0.064 0.000 1.548 55 A HN 0.088 nan 8.150 nan 0.000 0.570 56 R N -0.593 120.016 120.500 0.182 0.000 2.954 56 R HA 0.238 4.594 4.340 0.027 0.000 0.276 56 R C 0.983 177.444 176.300 0.267 0.000 1.218 56 R CA 0.558 56.808 56.100 0.250 0.000 1.149 56 R CB -0.951 29.458 30.300 0.181 0.000 1.112 56 R HN 0.467 nan 8.270 nan 0.000 0.577 57 S N 0.306 116.199 115.700 0.322 0.000 2.383 57 S HA -0.139 4.347 4.470 0.027 0.000 0.229 57 S C 2.009 176.742 174.600 0.223 0.000 1.030 57 S CA 1.652 60.081 58.200 0.382 0.000 1.002 57 S CB -0.275 63.183 63.200 0.430 0.000 0.829 57 S HN 0.620 nan 8.310 nan 0.000 0.467 58 S N 0.822 116.614 115.700 0.153 0.000 2.402 58 S HA -0.122 4.364 4.470 0.027 0.000 0.233 58 S C 1.759 176.396 174.600 0.061 0.000 1.030 58 S CA 1.225 59.482 58.200 0.095 0.000 1.003 58 S CB -0.239 63.005 63.200 0.073 0.000 0.813 58 S HN 0.426 nan 8.310 nan 0.000 0.477 59 E N 0.271 120.506 120.200 0.058 0.000 2.400 59 E HA 0.091 4.457 4.350 0.027 0.000 0.195 59 E C 1.960 178.538 176.600 -0.037 0.000 1.012 59 E CA 0.508 56.918 56.400 0.016 0.000 0.875 59 E CB 0.224 29.938 29.700 0.024 0.000 0.859 59 E HN 0.560 nan 8.360 nan 0.000 0.498 60 S N -1.023 114.648 115.700 -0.049 0.000 3.037 60 S HA 0.060 4.546 4.470 0.027 0.000 0.173 60 S C 1.582 176.011 174.600 -0.284 0.000 0.681 60 S CA -0.152 57.899 58.200 -0.249 0.000 0.807 60 S CB -0.710 62.258 63.200 -0.387 0.000 0.789 60 S HN 0.121 nan 8.310 nan 0.000 0.637 61 Y N 1.709 121.985 120.300 -0.039 0.000 2.516 61 Y HA 0.414 4.976 4.550 0.020 0.000 0.291 61 Y C 1.809 177.668 175.900 -0.069 0.000 1.131 61 Y CA 0.279 58.277 58.100 -0.171 0.000 1.281 61 Y CB -0.344 37.824 38.460 -0.487 0.000 1.013 61 Y HN 0.195 nan 8.280 nan 0.000 0.554 62 L N -0.045 121.273 121.223 0.158 0.000 2.628 62 L HA 0.099 4.455 4.340 0.027 0.000 0.229 62 L C 0.551 177.422 176.870 0.001 0.000 1.137 62 L CA -0.078 54.818 54.840 0.092 0.000 0.909 62 L CB -0.051 42.093 42.059 0.143 0.000 1.137 62 L HN 0.057 nan 8.230 nan 0.000 0.470 63 N N 1.407 120.092 118.700 -0.025 0.000 2.482 63 N HA 0.140 4.896 4.740 0.027 0.000 0.242 63 N C 1.023 176.505 175.510 -0.047 0.000 1.100 63 N CA 0.103 53.135 53.050 -0.032 0.000 0.946 63 N CB 0.671 39.133 38.487 -0.043 0.000 1.227 63 N HN 0.184 nan 8.380 nan 0.000 0.508 64 I N 4.130 124.686 120.570 -0.024 0.000 2.163 64 I HA -0.188 3.998 4.170 0.027 0.000 0.243 64 I C -0.722 175.419 176.117 0.041 0.000 1.085 64 I CA 1.040 62.355 61.300 0.024 0.000 1.347 64 I CB -0.989 37.083 38.000 0.119 0.000 1.044 64 I HN 0.400 nan 8.210 nan 0.000 0.408 65 P HA -0.158 nan 4.420 nan 0.000 0.216 65 P C 1.480 178.766 177.300 -0.022 0.000 1.150 65 P CA 1.771 64.869 63.100 -0.002 0.000 0.837 65 P CB -0.014 31.689 31.700 0.006 0.000 0.786 66 A N -0.543 122.257 122.820 -0.032 0.000 1.898 66 A HA -0.157 4.180 4.320 0.027 0.000 0.216 66 A C 2.111 179.664 177.584 -0.052 0.000 1.181 66 A CA 1.329 53.333 52.037 -0.055 0.000 0.620 66 A CB -1.417 17.532 19.000 -0.084 0.000 0.819 66 A HN 0.025 nan 8.150 nan 0.000 0.442 67 I N 0.351 120.898 120.570 -0.037 0.000 2.202 67 I HA -0.191 3.995 4.170 0.027 0.000 0.242 67 I C 2.396 178.540 176.117 0.045 0.000 1.091 67 I CA 1.105 62.405 61.300 -0.001 0.000 1.368 67 I CB -1.074 36.924 38.000 -0.004 0.000 1.058 67 I HN 0.225 nan 8.210 nan 0.000 0.410 68 I N 1.270 121.866 120.570 0.043 0.000 2.208 68 I HA -0.244 3.942 4.170 0.027 0.000 0.245 68 I C 2.781 178.857 176.117 -0.069 0.000 1.097 68 I CA 1.567 62.836 61.300 -0.051 0.000 1.363 68 I CB -1.426 36.430 38.000 -0.240 0.000 1.051 68 I HN 0.125 nan 8.210 nan 0.000 0.413 69 A N 0.763 123.551 122.820 -0.053 0.000 1.933 69 A HA -0.080 4.256 4.320 0.027 0.000 0.218 69 A C 2.573 180.145 177.584 -0.019 0.000 1.175 69 A CA 1.798 53.816 52.037 -0.032 0.000 0.628 69 A CB -0.633 18.351 19.000 -0.027 0.000 0.814 69 A HN 0.420 nan 8.150 nan 0.000 0.444 70 A N -0.046 122.761 122.820 -0.021 0.000 1.898 70 A HA 0.188 4.524 4.320 0.027 0.000 0.216 70 A C 2.515 180.103 177.584 0.007 0.000 1.181 70 A CA 1.969 53.997 52.037 -0.015 0.000 0.620 70 A CB -1.057 17.927 19.000 -0.027 0.000 0.819 70 A HN 1.052 nan 8.150 nan 0.000 0.442 71 A N -0.115 122.715 122.820 0.016 0.000 1.908 71 A HA -0.220 4.116 4.320 0.027 0.000 0.218 71 A C 1.943 179.540 177.584 0.023 0.000 1.181 71 A CA 1.827 53.881 52.037 0.028 0.000 0.627 71 A CB -0.536 18.487 19.000 0.037 0.000 0.818 71 A HN 0.658 nan 8.150 nan 0.000 0.445 72 E N -1.148 119.061 120.200 0.015 0.000 2.072 72 E HA -0.098 4.268 4.350 0.027 0.000 0.190 72 E C 1.852 178.465 176.600 0.022 0.000 0.982 72 E CA 0.896 57.312 56.400 0.025 0.000 0.803 72 E CB -0.197 29.524 29.700 0.035 0.000 0.755 72 E HN 0.573 nan 8.360 nan 0.000 0.453 73 I N 1.049 121.628 120.570 0.015 0.000 2.361 73 I HA -0.186 4.000 4.170 0.027 0.000 0.251 73 I C 1.961 178.088 176.117 0.017 0.000 1.133 73 I CA 1.095 62.403 61.300 0.014 0.000 1.413 73 I CB -0.016 37.987 38.000 0.006 0.000 1.073 73 I HN -0.019 nan 8.210 nan 0.000 0.424 74 A N -0.703 122.129 122.820 0.020 0.000 2.218 74 A HA 0.080 4.416 4.320 0.027 0.000 0.209 74 A C 1.017 178.616 177.584 0.024 0.000 1.168 74 A CA 0.374 52.425 52.037 0.024 0.000 0.804 74 A CB -0.506 18.512 19.000 0.029 0.000 0.834 74 A HN 0.547 nan 8.150 nan 0.000 0.482 75 E N -1.558 118.656 120.200 0.024 0.000 2.389 75 E HA -0.211 4.155 4.350 0.027 0.000 0.243 75 E C 0.232 176.846 176.600 0.024 0.000 1.154 75 E CA 0.109 56.523 56.400 0.023 0.000 0.723 75 E CB -2.119 27.593 29.700 0.020 0.000 1.261 75 E HN 0.786 nan 8.360 nan 0.000 0.390 76 A N 1.407 124.244 122.820 0.028 0.000 2.401 76 A HA 0.274 4.610 4.320 0.027 0.000 0.259 76 A C 0.896 178.497 177.584 0.028 0.000 1.103 76 A CA 0.159 52.213 52.037 0.029 0.000 0.789 76 A CB 0.364 19.386 19.000 0.036 0.000 1.035 76 A HN 0.300 nan 8.150 nan 0.000 0.491 77 D N 0.395 120.809 120.400 0.023 0.000 2.369 77 D HA 0.443 5.099 4.640 0.027 0.000 0.211 77 D C 0.208 176.519 176.300 0.019 0.000 1.077 77 D CA 0.717 54.729 54.000 0.020 0.000 0.842 77 D CB 0.202 41.010 40.800 0.014 0.000 0.947 77 D HN 0.652 nan 8.370 nan 0.000 0.509 78 A N -0.106 122.729 122.820 0.024 0.000 2.606 78 A HA 0.700 5.036 4.320 0.027 0.000 0.293 78 A C -1.560 176.046 177.584 0.036 0.000 1.082 78 A CA -0.824 51.226 52.037 0.022 0.000 0.685 78 A CB 1.311 20.320 19.000 0.015 0.000 1.284 78 A HN 0.113 nan 8.150 nan 0.000 0.408 79 I N 0.888 121.473 120.570 0.026 0.000 2.498 79 I HA 0.379 4.565 4.170 0.027 0.000 0.290 79 I C -1.314 174.789 176.117 -0.023 0.000 1.032 79 I CA -0.371 60.961 61.300 0.054 0.000 1.073 79 I CB 1.941 40.025 38.000 0.141 0.000 1.251 79 I HN 0.675 nan 8.210 nan 0.000 0.426 80 F N 9.403 129.281 119.950 -0.120 0.000 2.385 80 F HA 0.503 5.046 4.527 0.026 0.000 0.360 80 F C -1.865 173.837 175.800 -0.164 0.000 1.122 80 F CA -2.027 55.859 58.000 -0.190 0.000 1.090 80 F CB 1.394 40.301 39.000 -0.155 0.000 1.150 80 F HN 0.258 nan 8.300 nan 0.000 0.472 81 P HA 0.202 nan 4.420 nan 0.000 0.252 81 P C 0.835 177.821 177.300 -0.523 0.000 1.218 81 P CA 1.022 63.863 63.100 -0.432 0.000 0.807 81 P CB 0.407 31.953 31.700 -0.257 0.000 1.072 82 G N 1.060 109.220 108.800 -1.068 0.000 2.566 82 G HA2 -0.245 3.731 3.960 0.027 0.000 0.280 82 G HA3 -0.245 3.731 3.960 0.027 0.000 0.280 82 G C -0.693 173.956 174.900 -0.419 0.000 1.225 82 G CA 0.509 45.185 45.100 -0.706 0.000 0.966 82 G HN 0.397 nan 8.290 nan 0.000 0.560 83 Y N -1.423 118.852 120.300 -0.042 0.000 2.602 83 Y HA 0.707 5.278 4.550 0.034 0.000 0.342 83 Y C 0.935 176.858 175.900 0.039 0.000 1.029 83 Y CA -0.478 57.619 58.100 -0.004 0.000 1.080 83 Y CB 0.816 39.280 38.460 0.008 0.000 1.284 83 Y HN 2.512 nan 8.280 nan 0.000 0.485 84 G N 0.757 109.674 108.800 0.195 0.000 2.698 84 G HA2 -0.167 3.809 3.960 0.027 0.000 0.233 84 G HA3 -0.167 3.809 3.960 0.027 0.000 0.233 84 G C -0.144 174.777 174.900 0.034 0.000 1.352 84 G CA 0.192 45.291 45.100 -0.003 0.000 0.879 84 G HN 1.213 nan 8.290 nan 0.000 0.567 85 F N -2.073 117.875 119.950 -0.004 0.000 2.797 85 F HA -0.298 4.250 4.527 0.035 0.000 0.230 85 F C 2.312 178.087 175.800 -0.041 0.000 1.480 85 F CA 2.426 60.404 58.000 -0.036 0.000 1.923 85 F CB -1.412 37.535 39.000 -0.088 0.000 0.481 85 F HN 0.511 nan 8.300 nan 0.000 0.259 86 L N 0.435 121.739 121.223 0.134 0.000 2.628 86 L HA 0.133 4.489 4.340 0.027 0.000 0.229 86 L C 1.925 178.910 176.870 0.191 0.000 1.137 86 L CA 0.687 55.529 54.840 0.003 0.000 0.909 86 L CB -0.387 41.388 42.059 -0.474 0.000 1.137 86 L HN 0.568 nan 8.230 nan 0.000 0.470 87 S N -0.484 115.331 115.700 0.191 0.000 2.419 87 S HA -0.157 4.329 4.470 0.027 0.000 0.233 87 S C 1.247 176.016 174.600 0.282 0.000 1.016 87 S CA 0.945 59.298 58.200 0.256 0.000 0.974 87 S CB -0.117 63.150 63.200 0.110 0.000 0.786 87 S HN 0.549 nan 8.310 nan 0.000 0.492 88 E N 1.111 121.411 120.200 0.167 0.000 2.685 88 E HA 0.240 4.606 4.350 0.027 0.000 0.208 88 E C -0.614 176.026 176.600 0.067 0.000 0.996 88 E CA -0.333 56.132 56.400 0.109 0.000 1.054 88 E CB 0.232 29.975 29.700 0.072 0.000 1.075 88 E HN 0.337 nan 8.360 nan 0.000 0.460 89 N N 1.879 120.633 118.700 0.091 0.000 2.469 89 N HA 0.032 4.788 4.740 0.027 0.000 0.239 89 N C 0.595 176.118 175.510 0.021 0.000 1.053 89 N CA 0.225 53.320 53.050 0.074 0.000 0.937 89 N CB 0.902 39.455 38.487 0.109 0.000 1.163 89 N HN 0.145 nan 8.380 nan 0.000 0.509 90 Q N 1.964 121.754 119.800 -0.017 0.000 2.170 90 Q HA -0.141 4.216 4.340 0.027 0.000 0.203 90 Q C 1.536 177.496 176.000 -0.066 0.000 0.976 90 Q CA 1.117 56.875 55.803 -0.074 0.000 0.858 90 Q CB 0.023 28.730 28.738 -0.050 0.000 0.907 90 Q HN 0.674 nan 8.270 nan 0.000 0.433 91 N N 0.134 118.834 118.700 -0.000 0.000 2.120 91 N HA -0.183 4.573 4.740 0.027 0.000 0.188 91 N C 1.701 177.239 175.510 0.047 0.000 1.024 91 N CA 0.777 53.839 53.050 0.021 0.000 0.852 91 N CB -0.045 38.472 38.487 0.050 0.000 1.003 91 N HN 0.159 nan 8.380 nan 0.000 0.424 92 F N 2.081 121.981 119.950 -0.083 0.000 2.134 92 F HA -0.120 4.418 4.527 0.018 0.000 0.299 92 F C 2.164 177.862 175.800 -0.170 0.000 1.097 92 F CA 0.942 58.893 58.000 -0.081 0.000 1.264 92 F CB -0.637 38.340 39.000 -0.039 0.000 1.001 92 F HN -0.169 nan 8.300 nan 0.000 0.479 93 V N 0.552 120.200 119.914 -0.443 0.000 2.332 93 V HA -0.312 3.824 4.120 0.027 0.000 0.248 93 V C 2.288 178.134 176.094 -0.413 0.000 1.055 93 V CA 2.367 64.222 62.300 -0.742 0.000 1.038 93 V CB -0.768 30.564 31.823 -0.817 0.000 0.651 93 V HN 0.358 nan 8.190 nan 0.000 0.450 94 E N -0.257 119.796 120.200 -0.245 0.000 2.106 94 E HA -0.143 4.223 4.350 0.027 0.000 0.192 94 E C 2.190 178.726 176.600 -0.107 0.000 0.984 94 E CA 1.240 57.553 56.400 -0.145 0.000 0.806 94 E CB -0.159 29.489 29.700 -0.087 0.000 0.750 94 E HN 0.556 nan 8.360 nan 0.000 0.458 95 I N 0.695 121.206 120.570 -0.099 0.000 2.315 95 I HA -0.299 3.887 4.170 0.027 0.000 0.248 95 I C 2.347 178.455 176.117 -0.014 0.000 1.117 95 I CA 0.494 61.794 61.300 -0.001 0.000 1.404 95 I CB -0.211 37.817 38.000 0.046 0.000 1.071 95 I HN 0.261 nan 8.210 nan 0.000 0.419 96 C N 0.719 119.874 119.300 -0.242 0.000 2.413 96 C HA -0.207 4.269 4.460 0.027 0.000 0.277 96 C C 3.203 178.161 174.990 -0.053 0.000 1.228 96 C CA 1.146 60.042 59.018 -0.203 0.000 1.731 96 C CB -1.226 26.325 27.740 -0.317 0.000 2.042 96 C HN 0.613 nan 8.230 nan 0.000 0.468 97 A N 0.184 122.956 122.820 -0.079 0.000 1.940 97 A HA -0.231 4.105 4.320 0.027 0.000 0.219 97 A C 2.113 179.680 177.584 -0.029 0.000 1.176 97 A CA 1.823 53.831 52.037 -0.048 0.000 0.631 97 A CB -0.508 18.451 19.000 -0.068 0.000 0.814 97 A HN 0.714 nan 8.150 nan 0.000 0.446 98 K N -1.136 119.253 120.400 -0.019 0.000 2.209 98 K HA -0.115 4.221 4.320 0.027 0.000 0.204 98 K C 1.151 177.668 176.600 -0.137 0.000 1.048 98 K CA 1.287 57.534 56.287 -0.066 0.000 0.940 98 K CB -0.177 32.290 32.500 -0.055 0.000 0.729 98 K HN 0.649 nan 8.250 nan 0.000 0.451 99 H N -0.485 118.559 119.070 -0.044 0.000 2.520 99 H HA 0.071 4.644 4.556 0.028 0.000 0.284 99 H C 0.034 175.346 175.328 -0.026 0.000 1.037 99 H CA -0.121 55.910 56.048 -0.028 0.000 1.168 99 H CB 0.349 30.099 29.762 -0.021 0.000 1.497 99 H HN 0.168 nan 8.280 nan 0.000 0.547 100 N N 0.984 119.708 118.700 0.040 0.000 2.735 100 N HA -0.186 4.570 4.740 0.027 0.000 0.248 100 N C -1.012 174.514 175.510 0.027 0.000 1.083 100 N CA 0.303 53.363 53.050 0.017 0.000 0.703 100 N CB -1.649 36.841 38.487 0.005 0.000 1.005 100 N HN 0.390 nan 8.380 nan 0.000 0.550 101 I N 0.146 120.734 120.570 0.031 0.000 2.378 101 I HA 0.192 4.378 4.170 0.027 0.000 0.291 101 I C 0.552 176.675 176.117 0.011 0.000 0.992 101 I CA -1.064 60.249 61.300 0.020 0.000 1.154 101 I CB 1.460 39.470 38.000 0.017 0.000 1.315 101 I HN -0.015 nan 8.210 nan 0.000 0.448 102 K N 6.543 126.951 120.400 0.013 0.000 2.383 102 K HA 0.153 4.489 4.320 0.027 0.000 0.286 102 K C -0.924 175.703 176.600 0.045 0.000 1.051 102 K CA 0.131 56.430 56.287 0.020 0.000 0.974 102 K CB 0.207 32.708 32.500 0.002 0.000 0.968 102 K HN 0.355 nan 8.250 nan 0.000 0.475 103 F N 6.305 126.197 119.950 -0.097 0.000 2.424 103 F HA 0.345 4.892 4.527 0.032 0.000 0.356 103 F C -0.164 175.599 175.800 -0.062 0.000 1.110 103 F CA -0.705 57.233 58.000 -0.105 0.000 1.161 103 F CB 0.365 39.267 39.000 -0.164 0.000 1.115 103 F HN 0.474 nan 8.300 nan 0.000 0.507 104 I N 7.287 127.542 120.570 -0.524 0.000 2.293 104 I HA 0.430 4.616 4.170 0.027 0.000 0.299 104 I C 0.602 176.419 176.117 -0.500 0.000 1.153 104 I CA 0.308 61.408 61.300 -0.334 0.000 1.302 104 I CB -0.747 37.178 38.000 -0.124 0.000 1.460 104 I HN 0.804 nan 8.210 nan 0.000 0.552 105 G N 7.169 115.854 108.800 -0.192 0.000 2.321 105 G HA2 0.284 4.260 3.960 0.027 0.000 0.296 105 G HA3 0.284 4.260 3.960 0.027 0.000 0.296 105 G C -3.268 171.672 174.900 0.067 0.000 1.287 105 G CA -0.691 44.398 45.100 -0.018 0.000 0.846 105 G HN 0.184 nan 8.290 nan 0.000 0.508 106 P HA 0.350 nan 4.420 nan 0.000 0.275 106 P C 0.560 177.815 177.300 -0.075 0.000 1.266 106 P CA -0.020 62.942 63.100 -0.230 0.000 0.793 106 P CB 0.953 32.380 31.700 -0.455 0.000 1.074 107 S N -0.914 114.715 115.700 -0.118 0.000 2.593 107 S HA 0.062 4.548 4.470 0.027 0.000 0.269 107 S C 1.499 176.051 174.600 -0.080 0.000 1.334 107 S CA -0.589 57.561 58.200 -0.083 0.000 1.015 107 S CB -0.041 63.115 63.200 -0.073 0.000 0.912 107 S HN 0.218 nan 8.310 nan 0.000 0.541 108 V N 2.008 121.862 119.914 -0.099 0.000 2.392 108 V HA -0.176 3.960 4.120 0.027 0.000 0.249 108 V C 2.570 178.634 176.094 -0.050 0.000 1.059 108 V CA 2.446 64.688 62.300 -0.096 0.000 1.051 108 V CB -1.250 30.511 31.823 -0.103 0.000 0.658 108 V HN 0.898 nan 8.190 nan 0.000 0.455 109 E N 0.422 120.599 120.200 -0.038 0.000 2.077 109 E HA 0.004 4.370 4.350 0.027 0.000 0.193 109 E C 1.289 177.895 176.600 0.010 0.000 0.989 109 E CA 0.978 57.369 56.400 -0.015 0.000 0.800 109 E CB -0.460 29.231 29.700 -0.015 0.000 0.746 109 E HN 0.689 nan 8.360 nan 0.000 0.452 116 D N 2.321 122.693 120.400 -0.047 0.000 2.347 116 D HA 0.398 5.054 4.640 0.027 0.000 0.235 116 D C 0.607 176.840 176.300 -0.112 0.000 1.149 116 D CA -0.086 53.870 54.000 -0.073 0.000 0.850 116 D CB 1.376 42.140 40.800 -0.061 0.000 1.061 116 D HN 0.348 nan 8.370 nan 0.000 0.487 117 K N 1.670 121.980 120.400 -0.150 0.000 2.211 117 K HA -0.105 4.231 4.320 0.027 0.000 0.203 117 K C 1.856 178.177 176.600 -0.466 0.000 1.050 117 K CA 0.559 56.726 56.287 -0.199 0.000 0.945 117 K CB 0.153 32.599 32.500 -0.090 0.000 0.732 117 K HN 0.250 nan 8.250 nan 0.000 0.451 118 S N 1.263 116.567 115.700 -0.660 0.000 2.357 118 S HA -0.107 4.379 4.470 0.027 0.000 0.221 118 S C 1.719 176.140 174.600 -0.297 0.000 1.031 118 S CA 1.171 58.938 58.200 -0.722 0.000 0.982 118 S CB 0.074 62.966 63.200 -0.513 0.000 0.853 118 S HN 0.179 nan 8.310 nan 0.000 0.458 119 K N 0.981 121.271 120.400 -0.183 0.000 2.097 119 K HA 0.075 4.411 4.320 0.027 0.000 0.205 119 K C 2.419 178.972 176.600 -0.078 0.000 1.050 119 K CA 0.982 57.210 56.287 -0.100 0.000 0.938 119 K CB -0.390 32.070 32.500 -0.067 0.000 0.718 119 K HN 0.438 nan 8.250 nan 0.000 0.442 120 A N 2.220 125.001 122.820 -0.064 0.000 1.917 120 A HA -0.239 4.097 4.320 0.027 0.000 0.219 120 A C 1.905 179.461 177.584 -0.045 0.000 1.182 120 A CA 1.684 53.716 52.037 -0.008 0.000 0.633 120 A CB -0.356 18.711 19.000 0.112 0.000 0.819 120 A HN 0.217 nan 8.150 nan 0.000 0.448 121 K N -0.640 119.762 120.400 0.002 0.000 2.147 121 K HA -0.186 4.150 4.320 0.027 0.000 0.205 121 K C 2.295 178.852 176.600 -0.070 0.000 1.049 121 K CA 1.670 57.961 56.287 0.006 0.000 0.936 121 K CB -0.186 32.351 32.500 0.061 0.000 0.722 121 K HN 0.661 nan 8.250 nan 0.000 0.446 122 Q N 0.469 120.229 119.800 -0.067 0.000 2.119 122 Q HA -0.050 4.306 4.340 0.027 0.000 0.201 122 Q C 1.002 176.959 176.000 -0.072 0.000 0.972 122 Q CA 0.568 56.336 55.803 -0.057 0.000 0.847 122 Q CB -0.039 28.671 28.738 -0.047 0.000 0.903 122 Q HN 0.038 nan 8.270 nan 0.000 0.433 126 R N 0.961 121.429 120.500 -0.053 0.000 2.120 126 R HA 0.027 4.383 4.340 0.027 0.000 0.234 126 R C 1.793 178.068 176.300 -0.041 0.000 1.123 126 R CA 1.363 57.439 56.100 -0.039 0.000 0.975 126 R CB -0.047 30.232 30.300 -0.035 0.000 0.866 126 R HN 0.186 nan 8.270 nan 0.000 0.446 127 A N -0.001 122.783 122.820 -0.059 0.000 2.238 127 A HA 0.191 4.527 4.320 0.027 0.000 0.208 127 A C 1.277 178.832 177.584 -0.049 0.000 1.177 127 A CA 0.744 52.747 52.037 -0.056 0.000 0.804 127 A CB -0.018 18.934 19.000 -0.079 0.000 0.823 127 A HN 0.437 nan 8.150 nan 0.000 0.482 128 G N -1.326 107.448 108.800 -0.043 0.000 2.149 128 G HA2 -0.162 3.814 3.960 0.027 0.000 0.235 128 G HA3 -0.162 3.814 3.960 0.027 0.000 0.235 128 G C -0.009 174.878 174.900 -0.022 0.000 1.018 128 G CA 0.150 45.233 45.100 -0.028 0.000 0.728 128 G HN 0.780 nan 8.290 nan 0.000 0.508 129 V N 2.271 122.164 119.914 -0.036 0.000 2.427 129 V HA 0.529 4.665 4.120 0.027 0.000 0.286 129 V C -1.219 174.907 176.094 0.054 0.000 1.034 129 V CA -1.548 60.755 62.300 0.004 0.000 0.893 129 V CB 1.698 33.468 31.823 -0.088 0.000 0.982 129 V HN 0.267 nan 8.190 nan 0.000 0.452 130 P HA 0.268 nan 4.420 nan 0.000 0.271 130 P C -0.696 176.779 177.300 0.292 0.000 1.216 130 P CA 0.192 63.375 63.100 0.139 0.000 0.771 130 P CB 1.318 33.012 31.700 -0.009 0.000 0.864 131 V N 1.024 121.115 119.914 0.295 0.000 3.141 131 V HA 0.555 4.691 4.120 0.027 0.000 0.312 131 V C -0.015 176.241 176.094 0.270 0.000 1.157 131 V CA -1.401 61.100 62.300 0.335 0.000 1.041 131 V CB 1.698 33.663 31.823 0.236 0.000 1.071 131 V HN 0.297 nan 8.190 nan 0.000 0.441 132 I N 2.258 122.918 120.570 0.150 0.000 2.496 132 I HA 0.343 4.529 4.170 0.027 0.000 0.285 132 I C -2.157 173.949 176.117 -0.019 0.000 1.080 132 I CA -1.597 59.656 61.300 -0.079 0.000 1.404 132 I CB 1.073 38.996 38.000 -0.128 0.000 1.403 132 I HN 0.480 nan 8.210 nan 0.000 0.539 133 P HA 0.097 nan 4.420 nan 0.000 0.264 133 P C 0.133 177.426 177.300 -0.013 0.000 1.183 133 P CA 0.314 63.400 63.100 -0.024 0.000 0.763 133 P CB 0.622 32.294 31.700 -0.047 0.000 0.807 134 G N 1.000 109.808 108.800 0.014 0.000 2.435 134 G HA2 0.386 4.362 3.960 0.027 0.000 0.296 134 G HA3 0.386 4.362 3.960 0.027 0.000 0.296 134 G C -0.851 174.072 174.900 0.039 0.000 1.240 134 G CA -0.359 44.757 45.100 0.027 0.000 0.872 134 G HN 0.506 nan 8.290 nan 0.000 0.480 135 S N -0.579 115.163 115.700 0.070 0.000 2.573 135 S HA 0.367 4.854 4.470 0.027 0.000 0.277 135 S C -0.276 174.357 174.600 0.055 0.000 1.346 135 S CA 0.218 58.456 58.200 0.063 0.000 1.034 135 S CB 1.539 64.796 63.200 0.095 0.000 0.879 135 S HN 0.623 nan 8.310 nan 0.000 0.528 136 D N 1.413 121.831 120.400 0.031 0.000 2.483 136 D HA 0.481 5.137 4.640 0.027 0.000 0.220 136 D C 1.062 177.367 176.300 0.009 0.000 1.173 136 D CA 1.341 55.350 54.000 0.015 0.000 0.964 136 D CB -0.619 40.186 40.800 0.008 0.000 1.046 136 D HN 1.010 nan 8.370 nan 0.000 0.517 137 G N 2.427 111.224 108.800 -0.006 0.000 2.593 137 G HA2 0.006 3.982 3.960 0.027 0.000 0.237 137 G HA3 0.006 3.982 3.960 0.027 0.000 0.237 137 G C 0.134 175.046 174.900 0.021 0.000 1.312 137 G CA -0.362 44.724 45.100 -0.024 0.000 0.896 137 G HN 0.927 nan 8.290 nan 0.000 0.574 138 A N -0.579 122.257 122.820 0.026 0.000 2.407 138 A HA 0.651 4.987 4.320 0.027 0.000 0.248 138 A C 0.798 178.430 177.584 0.080 0.000 1.082 138 A CA 0.027 52.110 52.037 0.075 0.000 0.785 138 A CB 0.221 19.256 19.000 0.058 0.000 1.020 138 A HN 1.246 nan 8.150 nan 0.000 0.489 139 L N 1.515 122.803 121.223 0.108 0.000 2.426 139 L HA 0.222 4.578 4.340 0.027 0.000 0.271 139 L C 1.656 178.570 176.870 0.072 0.000 1.169 139 L CA 0.030 54.922 54.840 0.086 0.000 0.836 139 L CB 0.992 43.126 42.059 0.125 0.000 1.112 139 L HN 0.904 nan 8.230 nan 0.000 0.465 140 A N 2.618 125.458 122.820 0.034 0.000 2.066 140 A HA 0.372 4.708 4.320 0.027 0.000 0.218 140 A C 0.962 178.557 177.584 0.019 0.000 1.157 140 A CA 1.225 53.280 52.037 0.030 0.000 0.670 140 A CB -0.274 18.735 19.000 0.015 0.000 0.804 140 A HN 0.932 nan 8.150 nan 0.000 0.453 141 G N -3.790 104.978 108.800 -0.054 0.000 2.333 141 G HA2 0.470 4.446 3.960 0.027 0.000 0.288 141 G HA3 0.470 4.446 3.960 0.027 0.000 0.288 141 G C 0.588 175.131 174.900 -0.595 0.000 1.286 141 G CA -0.064 44.894 45.100 -0.236 0.000 0.865 141 G HN 0.801 nan 8.290 nan 0.000 0.506 142 A N -0.525 121.776 122.820 -0.866 0.000 1.930 142 A HA 0.118 4.454 4.320 0.027 0.000 0.217 142 A C 1.908 179.287 177.584 -0.342 0.000 1.175 142 A CA 2.344 53.855 52.037 -0.877 0.000 0.627 142 A CB -0.611 18.022 19.000 -0.612 0.000 0.815 142 A HN 0.721 nan 8.150 nan 0.000 0.443 143 E N 0.061 120.146 120.200 -0.191 0.000 2.051 143 E HA -0.126 4.240 4.350 0.027 0.000 0.192 143 E C 2.318 178.867 176.600 -0.085 0.000 0.991 143 E CA 1.080 57.426 56.400 -0.090 0.000 0.799 143 E CB -0.357 29.316 29.700 -0.044 0.000 0.748 143 E HN 0.599 nan 8.360 nan 0.000 0.449 144 A N 1.585 124.348 122.820 -0.096 0.000 1.908 144 A HA -0.163 4.173 4.320 0.027 0.000 0.218 144 A C 2.417 179.959 177.584 -0.069 0.000 1.181 144 A CA 1.821 53.820 52.037 -0.064 0.000 0.627 144 A CB -0.755 18.217 19.000 -0.047 0.000 0.818 144 A HN 0.300 nan 8.150 nan 0.000 0.445 145 A N -0.256 122.496 122.820 -0.114 0.000 1.877 145 A HA -0.183 4.153 4.320 0.027 0.000 0.216 145 A C 2.141 179.690 177.584 -0.059 0.000 1.186 145 A CA 2.037 54.026 52.037 -0.081 0.000 0.620 145 A CB -0.494 18.449 19.000 -0.095 0.000 0.822 145 A HN 0.566 nan 8.150 nan 0.000 0.443 146 K N -0.080 120.290 120.400 -0.051 0.000 2.032 146 K HA -0.231 4.105 4.320 0.027 0.000 0.209 146 K C 2.196 178.798 176.600 0.003 0.000 1.048 146 K CA 1.978 58.268 56.287 0.005 0.000 0.927 146 K CB -0.209 32.297 32.500 0.009 0.000 0.712 146 K HN 0.455 nan 8.250 nan 0.000 0.441 147 K N 0.436 120.827 120.400 -0.015 0.000 2.026 147 K HA -0.174 4.162 4.320 0.027 0.000 0.208 147 K C 2.200 178.783 176.600 -0.028 0.000 1.048 147 K CA 1.336 57.616 56.287 -0.012 0.000 0.929 147 K CB -0.179 32.312 32.500 -0.014 0.000 0.713 147 K HN 0.126 nan 8.250 nan 0.000 0.439 148 L N 0.954 122.151 121.223 -0.044 0.000 2.046 148 L HA -0.058 4.298 4.340 0.027 0.000 0.208 148 L C 2.200 179.004 176.870 -0.110 0.000 1.077 148 L CA 2.010 56.814 54.840 -0.059 0.000 0.747 148 L CB -0.695 41.335 42.059 -0.049 0.000 0.896 148 L HN 0.256 nan 8.230 nan 0.000 0.432 149 A N -0.615 122.106 122.820 -0.166 0.000 1.940 149 A HA -0.257 4.079 4.320 0.027 0.000 0.219 149 A C 2.319 179.687 177.584 -0.360 0.000 1.176 149 A CA 2.046 53.853 52.037 -0.384 0.000 0.631 149 A CB -0.508 18.147 19.000 -0.575 0.000 0.814 149 A HN 0.516 nan 8.150 nan 0.000 0.446 150 K N -0.260 120.070 120.400 -0.117 0.000 2.057 150 K HA -0.150 4.186 4.320 0.027 0.000 0.207 150 K C 1.974 178.557 176.600 -0.028 0.000 1.049 150 K CA 1.615 57.901 56.287 -0.000 0.000 0.931 150 K CB -0.184 32.347 32.500 0.052 0.000 0.714 150 K HN 0.652 nan 8.250 nan 0.000 0.440 151 E N 0.874 121.047 120.200 -0.044 0.000 2.031 151 E HA -0.190 4.176 4.350 0.027 0.000 0.193 151 E C 2.134 178.707 176.600 -0.045 0.000 0.994 151 E CA 1.574 57.954 56.400 -0.034 0.000 0.800 151 E CB -0.221 29.461 29.700 -0.030 0.000 0.752 151 E HN 0.477 nan 8.360 nan 0.000 0.447 152 I N -2.415 118.108 120.570 -0.078 0.000 2.876 152 I HA 0.232 4.418 4.170 0.027 0.000 0.264 152 I C 0.867 176.936 176.117 -0.080 0.000 1.204 152 I CA 0.667 61.921 61.300 -0.076 0.000 1.485 152 I CB -0.145 37.806 38.000 -0.083 0.000 1.103 152 I HN 0.068 nan 8.210 nan 0.000 0.446 153 G N 0.958 109.688 108.800 -0.116 0.000 2.907 153 G HA2 -0.183 3.793 3.960 0.027 0.000 0.686 153 G HA3 -0.183 3.793 3.960 0.027 0.000 0.686 153 G C -0.960 173.880 174.900 -0.101 0.000 1.115 153 G CA -0.742 44.322 45.100 -0.060 0.000 0.760 153 G HN 0.302 nan 8.290 nan 0.000 0.620 154 Y N 2.423 122.732 120.300 0.014 0.000 2.326 154 Y HA 0.498 5.064 4.550 0.027 0.000 0.333 154 Y C -0.733 175.189 175.900 0.037 0.000 1.240 154 Y CA -0.761 57.351 58.100 0.020 0.000 1.365 154 Y CB 0.864 39.331 38.460 0.011 0.000 1.289 154 Y HN 0.536 nan 8.280 nan 0.000 0.548 155 P HA 0.261 nan 4.420 nan 0.000 0.277 155 P C -1.067 176.304 177.300 0.118 0.000 1.240 155 P CA -0.265 62.976 63.100 0.236 0.000 0.798 155 P CB 1.631 33.472 31.700 0.235 0.000 0.979 156 V N -0.051 119.885 119.914 0.038 0.000 3.126 156 V HA 0.701 4.837 4.120 0.027 0.000 0.314 156 V C -0.514 175.557 176.094 -0.038 0.000 1.138 156 V CA -1.186 61.093 62.300 -0.036 0.000 1.034 156 V CB 2.151 33.865 31.823 -0.182 0.000 1.075 156 V HN 0.564 nan 8.190 nan 0.000 0.442 157 I N 1.356 121.896 120.570 -0.049 0.000 2.533 157 I HA 0.544 4.730 4.170 0.027 0.000 0.290 157 I C -1.275 174.743 176.117 -0.165 0.000 1.056 157 I CA -0.954 60.285 61.300 -0.102 0.000 1.057 157 I CB 1.737 39.724 38.000 -0.022 0.000 1.240 157 I HN 0.708 nan 8.210 nan 0.000 0.423 158 L N 7.777 128.894 121.223 -0.177 0.000 2.292 158 L HA 0.476 4.832 4.340 0.027 0.000 0.284 158 L C -0.488 176.195 176.870 -0.311 0.000 1.065 158 L CA -0.374 54.328 54.840 -0.229 0.000 0.806 158 L CB 1.004 42.961 42.059 -0.169 0.000 1.175 158 L HN 0.522 nan 8.230 nan 0.000 0.431 159 K N 2.549 122.651 120.400 -0.497 0.000 2.427 159 K HA 0.644 4.980 4.320 0.027 0.000 0.252 159 K C -0.861 175.529 176.600 -0.349 0.000 0.931 159 K CA -0.777 55.201 56.287 -0.515 0.000 0.793 159 K CB 2.328 34.326 32.500 -0.837 0.000 1.211 159 K HN 0.599 nan 8.250 nan 0.000 0.426 160 A N 1.539 124.293 122.820 -0.111 0.000 2.450 160 A HA 0.395 4.731 4.320 0.027 0.000 0.255 160 A C 1.153 178.816 177.584 0.132 0.000 1.096 160 A CA 0.203 52.250 52.037 0.015 0.000 0.778 160 A CB 0.438 19.482 19.000 0.075 0.000 1.031 160 A HN 0.933 nan 8.150 nan 0.000 0.494 161 A N 2.724 125.657 122.820 0.188 0.000 1.972 161 A HA 0.168 4.504 4.320 0.027 0.000 0.219 161 A C 1.924 179.486 177.584 -0.036 0.000 1.169 161 A CA 1.931 54.045 52.037 0.128 0.000 0.635 161 A CB -0.409 18.624 19.000 0.055 0.000 0.810 161 A HN 1.706 nan 8.150 nan 0.000 0.446 162 A N -0.297 122.458 122.820 -0.109 0.000 2.337 162 A HA 0.504 4.840 4.320 0.027 0.000 0.227 162 A C 1.177 178.310 177.584 -0.751 0.000 1.259 162 A CA 0.445 52.321 52.037 -0.268 0.000 0.870 162 A CB -0.919 18.005 19.000 -0.126 0.000 0.927 162 A HN 0.653 nan 8.150 nan 0.000 0.497 163 G N -1.000 107.430 108.800 -0.616 0.000 2.569 163 G HA2 0.515 4.491 3.960 0.027 0.000 0.249 163 G HA3 0.515 4.491 3.960 0.027 0.000 0.249 163 G C 0.159 174.691 174.900 -0.613 0.000 1.216 163 G CA 0.277 44.868 45.100 -0.849 0.000 0.845 163 G HN 0.972 nan 8.290 nan 0.000 0.568 164 G N -2.325 106.242 108.800 -0.388 0.000 2.576 164 G HA2 0.570 4.546 3.960 0.027 0.000 0.290 164 G HA3 0.570 4.546 3.960 0.027 0.000 0.290 164 G C 0.484 175.461 174.900 0.129 0.000 1.442 164 G CA 0.375 45.426 45.100 -0.081 0.000 0.792 164 G HN 1.964 nan 8.290 nan 0.000 0.491 165 G N -1.255 107.592 108.800 0.080 0.000 2.203 165 G HA2 0.239 4.215 3.960 0.027 0.000 0.263 165 G HA3 0.239 4.215 3.960 0.027 0.000 0.263 165 G C 1.790 176.751 174.900 0.101 0.000 1.012 165 G CA 1.504 46.656 45.100 0.086 0.000 0.749 165 G HN 2.784 nan 8.290 nan 0.000 0.512 166 G N -1.873 106.993 108.800 0.110 0.000 2.162 166 G HA2 -0.264 3.712 3.960 0.027 0.000 0.260 166 G HA3 -0.264 3.712 3.960 0.027 0.000 0.260 166 G C 0.428 175.430 174.900 0.171 0.000 0.976 166 G CA 1.131 46.320 45.100 0.149 0.000 0.655 166 G HN 1.048 nan 8.290 nan 0.000 0.533 167 R N -0.117 120.498 120.500 0.193 0.000 2.573 167 R HA 0.635 4.991 4.340 0.027 0.000 0.272 167 R C 1.035 177.471 176.300 0.228 0.000 1.009 167 R CA 0.212 56.429 56.100 0.196 0.000 1.059 167 R CB 1.031 31.444 30.300 0.189 0.000 1.112 167 R HN 1.437 nan 8.270 nan 0.000 0.517 171 V N 2.985 122.794 119.914 -0.174 0.000 2.530 171 V HA 0.373 4.509 4.120 0.027 0.000 0.282 171 V C 0.262 176.244 176.094 -0.185 0.000 1.048 171 V CA -0.466 61.643 62.300 -0.318 0.000 0.997 171 V CB 1.599 33.065 31.823 -0.596 0.000 0.987 171 V HN 0.407 nan 8.190 nan 0.000 0.477 172 V N 4.889 124.732 119.914 -0.117 0.000 2.407 172 V HA 0.408 4.544 4.120 0.027 0.000 0.291 172 V C 0.558 176.725 176.094 0.122 0.000 1.018 172 V CA -0.458 61.855 62.300 0.021 0.000 0.842 172 V CB 1.617 33.505 31.823 0.108 0.000 0.996 172 V HN 0.914 nan 8.190 nan 0.000 0.426 173 E N 3.079 123.312 120.200 0.055 0.000 2.415 173 E HA 0.108 4.474 4.350 0.027 0.000 0.197 173 E C 0.004 176.540 176.600 -0.106 0.000 1.007 173 E CA 0.342 56.776 56.400 0.055 0.000 0.890 173 E CB 0.690 30.385 29.700 -0.008 0.000 0.891 173 E HN 0.946 nan 8.360 nan 0.000 0.496 174 N N -0.864 117.671 118.700 -0.276 0.000 2.484 174 N HA 0.008 4.764 4.740 0.027 0.000 0.269 174 N C 0.322 175.494 175.510 -0.563 0.000 1.237 174 N CA -0.580 52.102 53.050 -0.614 0.000 0.838 174 N CB 1.268 39.577 38.487 -0.296 0.000 1.593 174 N HN -0.360 nan 8.380 nan 0.000 0.485 175 E N 1.164 120.979 120.200 -0.642 0.000 2.085 175 E HA -0.279 4.087 4.350 0.027 0.000 0.194 175 E C 1.125 177.682 176.600 -0.070 0.000 0.994 175 E CA 1.509 57.793 56.400 -0.193 0.000 0.801 175 E CB -0.020 29.624 29.700 -0.094 0.000 0.743 175 E HN 0.738 nan 8.360 nan 0.000 0.453 176 K N 0.158 120.499 120.400 -0.098 0.000 2.160 176 K HA -0.181 4.155 4.320 0.027 0.000 0.206 176 K C 1.253 177.846 176.600 -0.012 0.000 1.047 176 K CA 1.906 58.168 56.287 -0.043 0.000 0.930 176 K CB 0.010 32.479 32.500 -0.051 0.000 0.720 176 K HN 0.021 nan 8.250 nan 0.000 0.450 177 D N 0.219 120.607 120.400 -0.020 0.000 2.349 177 D HA -0.064 4.592 4.640 0.027 0.000 0.215 177 D C 1.525 177.855 176.300 0.050 0.000 1.016 177 D CA 0.193 54.200 54.000 0.011 0.000 0.870 177 D CB 0.174 40.971 40.800 -0.005 0.000 0.917 177 D HN 0.155 nan 8.370 nan 0.000 0.524 178 L N 1.161 122.425 121.223 0.068 0.000 2.005 178 L HA -0.086 4.270 4.340 0.027 0.000 0.207 178 L C 2.043 178.978 176.870 0.108 0.000 1.072 178 L CA 1.820 56.723 54.840 0.104 0.000 0.744 178 L CB -0.395 41.748 42.059 0.139 0.000 0.895 178 L HN -0.094 nan 8.230 nan 0.000 0.433 179 E N -0.513 119.753 120.200 0.109 0.000 2.077 179 E HA -0.310 4.056 4.350 0.027 0.000 0.193 179 E C 2.269 179.029 176.600 0.266 0.000 0.989 179 E CA 1.524 58.024 56.400 0.166 0.000 0.800 179 E CB -0.111 29.695 29.700 0.175 0.000 0.746 179 E HN 0.483 nan 8.360 nan 0.000 0.452 180 K N -0.084 120.435 120.400 0.199 0.000 2.057 180 K HA -0.141 4.196 4.320 0.027 0.000 0.207 180 K C 2.005 178.707 176.600 0.169 0.000 1.049 180 K CA 1.132 57.537 56.287 0.197 0.000 0.931 180 K CB -0.143 32.427 32.500 0.117 0.000 0.714 180 K HN 0.146 nan 8.250 nan 0.000 0.440 181 A N 0.314 123.200 122.820 0.111 0.000 1.902 181 A HA -0.199 4.137 4.320 0.027 0.000 0.217 181 A C 2.042 179.644 177.584 0.029 0.000 1.181 181 A CA 1.426 53.498 52.037 0.058 0.000 0.623 181 A CB -0.926 18.093 19.000 0.033 0.000 0.818 181 A HN 0.574 nan 8.150 nan 0.000 0.443 182 Y N -1.039 119.203 120.300 -0.096 0.000 2.097 182 Y HA -0.298 4.268 4.550 0.027 0.000 0.282 182 Y C 2.141 177.853 175.900 -0.314 0.000 1.152 182 Y CA 2.220 60.158 58.100 -0.271 0.000 1.136 182 Y CB -0.411 37.793 38.460 -0.427 0.000 0.975 182 Y HN 0.465 nan 8.280 nan 0.000 0.498 183 W N -0.393 121.022 121.300 0.191 0.000 2.436 183 W HA -0.115 4.561 4.660 0.026 0.000 0.284 183 W C 2.703 179.222 176.519 0.000 0.000 1.225 183 W CA 1.108 58.514 57.345 0.103 0.000 1.271 183 W CB -0.472 29.070 29.460 0.138 0.000 1.114 183 W HN -0.076 nan 8.180 nan 0.000 0.559 184 S N 0.570 116.373 115.700 0.171 0.000 2.353 184 S HA -0.234 4.252 4.470 0.027 0.000 0.222 184 S C 2.034 176.640 174.600 0.010 0.000 1.035 184 S CA 1.652 59.901 58.200 0.082 0.000 1.025 184 S CB -0.948 62.285 63.200 0.055 0.000 0.902 184 S HN 0.287 nan 8.310 nan 0.000 0.440 185 A N 1.566 124.345 122.820 -0.069 0.000 1.873 185 A HA -0.132 4.204 4.320 0.027 0.000 0.215 185 A C 2.129 179.639 177.584 -0.124 0.000 1.186 185 A CA 1.522 53.492 52.037 -0.111 0.000 0.616 185 A CB -0.626 18.262 19.000 -0.186 0.000 0.823 185 A HN 0.442 nan 8.150 nan 0.000 0.442 186 E N 0.196 120.257 120.200 -0.232 0.000 2.058 186 E HA -0.187 4.179 4.350 0.027 0.000 0.194 186 E C 2.317 178.923 176.600 0.009 0.000 0.997 186 E CA 1.532 57.819 56.400 -0.188 0.000 0.801 186 E CB -0.311 29.177 29.700 -0.355 0.000 0.746 186 E HN 0.504 nan 8.360 nan 0.000 0.450 187 S N 0.296 116.045 115.700 0.081 0.000 2.368 187 S HA -0.198 4.288 4.470 0.027 0.000 0.225 187 S C 1.986 176.598 174.600 0.021 0.000 1.030 187 S CA 1.737 59.989 58.200 0.087 0.000 0.999 187 S CB -0.285 62.980 63.200 0.109 0.000 0.844 187 S HN 0.397 nan 8.310 nan 0.000 0.459 188 E N 0.683 120.881 120.200 -0.003 0.000 2.077 188 E HA -0.041 4.325 4.350 0.027 0.000 0.193 188 E C 0.982 177.529 176.600 -0.089 0.000 0.989 188 E CA 0.808 57.180 56.400 -0.047 0.000 0.800 188 E CB -0.333 29.345 29.700 -0.036 0.000 0.746 188 E HN 0.632 nan 8.360 nan 0.000 0.452 192 A N 0.440 123.034 122.820 -0.377 0.000 1.930 192 A HA 0.387 4.723 4.320 0.027 0.000 0.215 192 A C 1.182 178.359 177.584 -0.679 0.000 1.176 192 A CA 1.291 52.908 52.037 -0.699 0.000 0.632 192 A CB -0.463 17.795 19.000 -1.237 0.000 0.819 192 A HN 0.459 nan 8.150 nan 0.000 0.445 193 F N -1.962 117.992 119.950 0.007 0.000 2.746 193 F HA 0.410 4.952 4.527 0.026 0.000 0.320 193 F C 1.633 177.441 175.800 0.014 0.000 1.097 193 F CA -0.216 57.790 58.000 0.009 0.000 1.195 193 F CB -0.062 38.943 39.000 0.009 0.000 1.056 193 F HN 0.280 nan 8.300 nan 0.000 0.562 194 G N 1.137 110.009 108.800 0.121 0.000 2.168 194 G HA2 -0.274 3.702 3.960 0.027 0.000 0.257 194 G HA3 -0.274 3.702 3.960 0.027 0.000 0.257 194 G C -0.420 174.545 174.900 0.108 0.000 0.997 194 G CA 0.634 45.789 45.100 0.092 0.000 0.708 194 G HN 0.414 nan 8.290 nan 0.000 0.520 195 D N -1.354 119.135 120.400 0.148 0.000 2.764 195 D HA 0.509 5.165 4.640 0.027 0.000 0.227 195 D C 0.880 177.258 176.300 0.130 0.000 1.347 195 D CA 0.328 54.401 54.000 0.122 0.000 0.953 195 D CB 0.611 41.475 40.800 0.107 0.000 1.476 195 D HN 0.345 nan 8.370 nan 0.000 0.585 196 G N 2.325 111.181 108.800 0.093 0.000 3.371 196 G HA2 0.116 4.092 3.960 0.027 0.000 0.248 196 G HA3 0.116 4.092 3.960 0.027 0.000 0.248 196 G C 0.732 175.644 174.900 0.020 0.000 1.161 196 G CA -0.016 45.122 45.100 0.062 0.000 0.796 196 G HN 0.451 nan 8.290 nan 0.000 0.539 202 K N 0.730 121.100 120.400 -0.050 0.000 2.436 202 K HA 0.061 4.397 4.320 0.027 0.000 0.275 202 K C -0.836 175.770 176.600 0.009 0.000 0.999 202 K CA -0.072 56.189 56.287 -0.043 0.000 0.980 202 K CB 0.250 32.698 32.500 -0.088 0.000 0.919 202 K HN 0.407 nan 8.250 nan 0.000 0.484 203 Y N 4.351 124.605 120.300 -0.077 0.000 2.404 203 Y HA 0.092 4.658 4.550 0.026 0.000 0.344 203 Y C -0.153 175.724 175.900 -0.039 0.000 0.995 203 Y CA -0.983 57.086 58.100 -0.053 0.000 1.201 203 Y CB 0.352 38.799 38.460 -0.023 0.000 1.151 203 Y HN 0.317 nan 8.280 nan 0.000 0.517 204 I N 6.716 127.024 120.570 -0.438 0.000 2.421 204 I HA 0.059 4.245 4.170 0.027 0.000 0.291 204 I C 0.020 175.727 176.117 -0.684 0.000 1.089 204 I CA -0.329 60.725 61.300 -0.409 0.000 1.354 204 I CB 0.127 37.985 38.000 -0.237 0.000 1.413 204 I HN 0.632 nan 8.210 nan 0.000 0.513 205 Q N 5.681 125.235 119.800 -0.410 0.000 2.332 205 Q HA 0.152 4.508 4.340 0.027 0.000 0.263 205 Q C 0.205 176.122 176.000 -0.138 0.000 0.979 205 Q CA -0.031 55.611 55.803 -0.268 0.000 0.885 205 Q CB 0.113 28.826 28.738 -0.042 0.000 1.218 205 Q HN 0.394 nan 8.270 nan 0.000 0.405 206 N N 0.912 119.575 118.700 -0.061 0.000 2.689 206 N HA -0.146 4.610 4.740 0.027 0.000 0.263 206 N C -2.559 172.958 175.510 0.011 0.000 0.987 206 N CA 0.516 53.582 53.050 0.027 0.000 0.782 206 N CB -1.236 37.293 38.487 0.071 0.000 0.903 206 N HN 0.445 nan 8.380 nan 0.000 0.547 207 P HA 0.158 nan 4.420 nan 0.000 0.274 207 P C 0.001 177.341 177.300 0.066 0.000 1.237 207 P CA -0.126 62.983 63.100 0.016 0.000 0.793 207 P CB 0.924 32.619 31.700 -0.008 0.000 0.977 208 R N 1.210 121.749 120.500 0.065 0.000 2.407 208 R HA 0.330 4.686 4.340 0.027 0.000 0.303 208 R C 0.268 176.653 176.300 0.143 0.000 0.981 208 R CA -0.560 55.590 56.100 0.084 0.000 0.905 208 R CB 0.300 30.610 30.300 0.017 0.000 1.099 208 R HN 0.657 nan 8.270 nan 0.000 0.459 209 H N 4.268 123.395 119.070 0.096 0.000 2.640 209 H HA 0.378 4.950 4.556 0.026 0.000 0.297 209 H C -0.725 174.671 175.328 0.112 0.000 1.073 209 H CA -0.338 55.775 56.048 0.109 0.000 1.305 209 H CB 0.284 30.110 29.762 0.107 0.000 1.404 209 H HN 0.474 nan 8.280 nan 0.000 0.459 210 I N 5.678 126.292 120.570 0.073 0.000 2.466 210 I HA 0.189 4.375 4.170 0.027 0.000 0.289 210 I C -0.429 175.777 176.117 0.148 0.000 1.026 210 I CA -0.634 60.740 61.300 0.124 0.000 1.078 210 I CB 2.069 40.093 38.000 0.039 0.000 1.249 210 I HN 0.603 nan 8.210 nan 0.000 0.429 211 E N 5.950 126.274 120.200 0.206 0.000 2.312 211 E HA 0.712 5.078 4.350 0.027 0.000 0.267 211 E C -1.710 175.035 176.600 0.242 0.000 0.894 211 E CA -0.872 55.685 56.400 0.262 0.000 0.773 211 E CB 2.826 32.673 29.700 0.246 0.000 1.241 211 E HN 0.216 nan 8.360 nan 0.000 0.432 212 V N 1.814 121.918 119.914 0.318 0.000 2.417 212 V HA 0.176 4.312 4.120 0.027 0.000 0.291 212 V C -0.354 175.882 176.094 0.236 0.000 1.024 212 V CA -0.812 61.638 62.300 0.250 0.000 0.861 212 V CB 1.285 33.269 31.823 0.268 0.000 0.985 212 V HN 0.732 nan 8.190 nan 0.000 0.436 213 Q N 4.266 124.170 119.800 0.173 0.000 2.295 213 Q HA 0.505 4.861 4.340 0.027 0.000 0.259 213 Q C -0.625 175.479 176.000 0.174 0.000 0.976 213 Q CA -0.048 55.848 55.803 0.154 0.000 0.923 213 Q CB 1.377 30.196 28.738 0.135 0.000 1.185 213 Q HN 0.784 nan 8.270 nan 0.000 0.410 214 V N 1.996 122.014 119.914 0.174 0.000 3.019 214 V HA 0.788 4.924 4.120 0.027 0.000 0.317 214 V C -0.496 175.706 176.094 0.181 0.000 1.094 214 V CA -0.961 61.457 62.300 0.197 0.000 1.000 214 V CB 1.911 33.896 31.823 0.270 0.000 1.060 214 V HN 0.749 nan 8.190 nan 0.000 0.443 215 I N 1.340 122.021 120.570 0.186 0.000 2.607 215 I HA 0.750 4.936 4.170 0.027 0.000 0.290 215 I C 0.262 176.502 176.117 0.206 0.000 1.129 215 I CA -0.521 60.897 61.300 0.197 0.000 1.042 215 I CB 2.120 40.201 38.000 0.136 0.000 1.242 215 I HN 0.963 nan 8.210 nan 0.000 0.421 216 G N 2.959 111.902 108.800 0.237 0.000 2.453 216 G HA2 0.684 4.660 3.960 0.027 0.000 0.323 216 G HA3 0.684 4.660 3.960 0.027 0.000 0.323 216 G C -1.536 173.438 174.900 0.124 0.000 1.198 216 G CA -0.296 44.922 45.100 0.197 0.000 0.959 216 G HN 0.670 nan 8.290 nan 0.000 0.482 217 D N -1.706 118.769 120.400 0.126 0.000 2.525 217 D HA 0.378 5.034 4.640 0.027 0.000 0.249 217 D C 1.278 177.603 176.300 0.042 0.000 1.072 217 D CA -0.125 53.943 54.000 0.114 0.000 1.067 217 D CB 1.101 42.032 40.800 0.220 0.000 1.282 217 D HN 0.338 nan 8.370 nan 0.000 0.587 218 S N -1.340 114.311 115.700 -0.081 0.000 2.607 218 S HA 0.013 4.499 4.470 0.027 0.000 0.224 218 S C 0.849 175.209 174.600 -0.400 0.000 0.969 218 S CA -0.060 57.976 58.200 -0.274 0.000 0.927 218 S CB -0.803 62.149 63.200 -0.413 0.000 0.772 218 S HN 0.423 nan 8.310 nan 0.000 0.533 219 F N 1.541 121.502 119.950 0.019 0.000 2.727 219 F HA 0.445 4.987 4.527 0.026 0.000 0.302 219 F C 1.980 177.796 175.800 0.028 0.000 1.097 219 F CA -0.010 58.002 58.000 0.021 0.000 1.330 219 F CB -0.029 38.986 39.000 0.025 0.000 1.084 219 F HN 0.377 nan 8.300 nan 0.000 0.578 220 G N 0.006 108.900 108.800 0.155 0.000 2.175 220 G HA2 -0.260 3.716 3.960 0.027 0.000 0.244 220 G HA3 -0.260 3.716 3.960 0.027 0.000 0.244 220 G C 0.080 175.062 174.900 0.136 0.000 0.982 220 G CA -0.421 44.753 45.100 0.125 0.000 0.641 220 G HN 0.264 nan 8.290 nan 0.000 0.527 221 N N 0.120 118.918 118.700 0.163 0.000 2.530 221 N HA 0.481 5.237 4.740 0.027 0.000 0.273 221 N C -0.200 175.391 175.510 0.134 0.000 1.173 221 N CA 0.295 53.423 53.050 0.131 0.000 0.967 221 N CB 2.022 40.583 38.487 0.123 0.000 1.109 221 N HN 0.176 nan 8.380 nan 0.000 0.453 222 V N 3.016 123.003 119.914 0.122 0.000 2.638 222 V HA 0.488 4.624 4.120 0.027 0.000 0.306 222 V C 0.258 176.418 176.094 0.110 0.000 1.052 222 V CA -0.877 61.507 62.300 0.141 0.000 0.885 222 V CB 1.735 33.661 31.823 0.171 0.000 0.999 222 V HN 0.532 nan 8.190 nan 0.000 0.424 223 I N 1.529 122.156 120.570 0.095 0.000 2.797 223 I HA 0.852 5.038 4.170 0.027 0.000 0.307 223 I C -0.346 175.807 176.117 0.061 0.000 1.033 223 I CA -0.763 60.554 61.300 0.029 0.000 1.071 223 I CB 2.143 40.123 38.000 -0.034 0.000 1.255 223 I HN 0.878 nan 8.210 nan 0.000 0.445 224 H N 1.653 120.724 119.070 0.001 0.000 2.567 224 H HA 0.699 5.271 4.556 0.027 0.000 0.345 224 H C -0.835 174.450 175.328 -0.071 0.000 1.169 224 H CA -1.123 54.899 56.048 -0.043 0.000 1.227 224 H CB 1.853 31.525 29.762 -0.151 0.000 1.607 224 H HN 0.328 nan 8.280 nan 0.000 0.534 225 V N 1.601 121.549 119.914 0.056 0.000 2.988 225 V HA 0.485 4.621 4.120 0.027 0.000 0.356 225 V C 0.937 177.086 176.094 0.093 0.000 1.380 225 V CA 0.248 62.558 62.300 0.017 0.000 1.184 225 V CB -0.500 31.348 31.823 0.042 0.000 1.204 225 V HN 1.375 nan 8.190 nan 0.000 0.530 226 G N 1.584 110.495 108.800 0.185 0.000 2.710 226 G HA2 -0.035 3.941 3.960 0.027 0.000 0.668 226 G HA3 -0.035 3.941 3.960 0.027 0.000 0.668 226 G C -0.645 174.290 174.900 0.058 0.000 1.320 226 G CA -0.143 44.978 45.100 0.035 0.000 0.860 226 G HN 0.554 nan 8.290 nan 0.000 0.538 227 E N 0.193 120.489 120.200 0.159 0.000 2.221 227 E HA 0.727 5.093 4.350 0.027 0.000 0.268 227 E C -0.376 176.284 176.600 0.099 0.000 0.933 227 E CA -0.891 55.590 56.400 0.136 0.000 0.809 227 E CB 1.633 31.404 29.700 0.119 0.000 1.190 227 E HN 0.718 nan 8.360 nan 0.000 0.406 228 R N 1.380 121.946 120.500 0.110 0.000 2.562 228 R HA 0.316 4.672 4.340 0.027 0.000 0.298 228 R C -0.737 175.643 176.300 0.135 0.000 0.961 228 R CA -0.843 55.321 56.100 0.106 0.000 0.881 228 R CB 1.448 31.819 30.300 0.118 0.000 1.159 228 R HN 0.543 nan 8.270 nan 0.000 0.450 229 D N 2.006 122.483 120.400 0.128 0.000 2.274 229 D HA 0.167 4.823 4.640 0.027 0.000 0.239 229 D C -0.470 175.952 176.300 0.203 0.000 1.104 229 D CA -0.344 53.755 54.000 0.165 0.000 0.840 229 D CB 1.189 42.068 40.800 0.132 0.000 1.100 229 D HN 0.557 nan 8.370 nan 0.000 0.477 230 C N 3.223 122.662 119.300 0.231 0.000 2.778 230 C HA 0.321 4.797 4.460 0.027 0.000 0.252 230 C C 0.852 175.937 174.990 0.159 0.000 1.693 230 C CA -0.632 58.478 59.018 0.154 0.000 1.724 230 C CB -1.331 26.418 27.740 0.015 0.000 3.153 230 C HN 0.419 nan 8.230 nan 0.000 0.493 234 R N 1.200 121.616 120.500 -0.140 0.000 2.561 234 R HA 0.452 4.808 4.340 0.027 0.000 0.297 234 R C -0.620 175.532 176.300 -0.245 0.000 0.969 234 R CA -0.578 55.372 56.100 -0.250 0.000 0.879 234 R CB 0.994 31.004 30.300 -0.483 0.000 1.178 234 R HN 0.572 nan 8.270 nan 0.000 0.445 235 R N 2.463 122.776 120.500 -0.311 0.000 3.641 235 R HA -0.216 4.140 4.340 0.027 0.000 0.286 235 R C -0.490 175.639 176.300 -0.286 0.000 1.153 235 R CA 1.445 57.328 56.100 -0.362 0.000 0.775 235 R CB -2.881 27.301 30.300 -0.196 0.000 1.215 235 R HN 1.166 nan 8.270 nan 0.000 0.474 236 H N -2.645 116.418 119.070 -0.011 0.000 2.958 236 H HA -0.179 4.393 4.556 0.026 0.000 0.274 236 H C 0.123 175.437 175.328 -0.024 0.000 1.184 236 H CA 1.495 57.547 56.048 0.006 0.000 1.143 236 H CB -0.525 29.252 29.762 0.026 0.000 1.297 236 H HN 0.372 nan 8.280 nan 0.000 0.356 237 Q N 0.884 120.691 119.800 0.012 0.000 2.345 237 Q HA 0.440 4.796 4.340 0.027 0.000 0.268 237 Q C 0.018 175.995 176.000 -0.039 0.000 1.054 237 Q CA -0.849 54.942 55.803 -0.019 0.000 0.835 237 Q CB 2.139 30.861 28.738 -0.027 0.000 1.339 237 Q HN 0.287 nan 8.270 nan 0.000 0.447 238 K N 1.645 122.020 120.400 -0.041 0.000 2.218 238 K HA 0.340 4.676 4.320 0.027 0.000 0.276 238 K C 0.734 177.353 176.600 0.032 0.000 1.022 238 K CA -0.053 56.224 56.287 -0.017 0.000 0.946 238 K CB 1.059 33.530 32.500 -0.047 0.000 1.000 238 K HN 0.403 nan 8.250 nan 0.000 0.468 239 L N 2.066 123.343 121.223 0.090 0.000 2.653 239 L HA 0.380 4.736 4.340 0.027 0.000 0.230 239 L C 0.348 177.383 176.870 0.275 0.000 1.055 239 L CA -0.033 54.923 54.840 0.194 0.000 0.880 239 L CB 0.562 42.748 42.059 0.213 0.000 1.195 239 L HN 0.598 nan 8.230 nan 0.000 0.492 240 I N 0.058 120.751 120.570 0.204 0.000 2.692 240 I HA 0.402 4.588 4.170 0.027 0.000 0.293 240 I C -1.690 174.525 176.117 0.163 0.000 1.200 240 I CA -0.289 61.112 61.300 0.168 0.000 1.036 240 I CB 2.469 40.557 38.000 0.146 0.000 1.258 240 I HN -0.041 nan 8.210 nan 0.000 0.421 241 E N 5.489 125.773 120.200 0.140 0.000 2.343 241 E HA 0.622 4.988 4.350 0.027 0.000 0.270 241 E C -1.643 175.048 176.600 0.151 0.000 0.895 241 E CA -0.708 55.778 56.400 0.142 0.000 0.767 241 E CB 2.278 32.033 29.700 0.093 0.000 1.248 241 E HN 0.517 nan 8.360 nan 0.000 0.440 242 E N 0.424 120.711 120.200 0.145 0.000 2.408 242 E HA 0.692 5.058 4.350 0.027 0.000 0.275 242 E C -1.309 175.281 176.600 -0.016 0.000 0.935 242 E CA -0.994 55.463 56.400 0.096 0.000 0.775 242 E CB 2.444 32.277 29.700 0.221 0.000 1.277 242 E HN 0.236 nan 8.360 nan 0.000 0.455 243 S N 1.431 117.010 115.700 -0.201 0.000 2.546 243 S HA 0.510 4.996 4.470 0.027 0.000 0.272 243 S C -2.767 171.553 174.600 -0.467 0.000 1.140 243 S CA -1.453 56.634 58.200 -0.189 0.000 0.920 243 S CB 1.490 64.666 63.200 -0.039 0.000 1.083 243 S HN 0.273 nan 8.310 nan 0.000 0.476 244 P HA 0.328 nan 4.420 nan 0.000 0.286 244 P C -1.146 176.138 177.300 -0.027 0.000 1.293 244 P CA -0.509 62.550 63.100 -0.067 0.000 0.770 244 P CB 0.399 32.105 31.700 0.010 0.000 1.206 245 A N 0.889 123.717 122.820 0.013 0.000 2.506 245 A HA 0.302 4.638 4.320 0.027 0.000 0.320 245 A C 1.395 178.984 177.584 0.009 0.000 1.424 245 A CA -0.646 51.404 52.037 0.022 0.000 1.044 245 A CB -1.323 17.680 19.000 0.004 0.000 1.140 245 A HN 0.566 nan 8.150 nan 0.000 0.538 246 I N 1.056 121.648 120.570 0.036 0.000 2.916 246 I HA -0.118 4.068 4.170 0.027 0.000 0.267 246 I C 1.618 177.712 176.117 -0.038 0.000 1.263 246 I CA 0.802 62.105 61.300 0.006 0.000 1.471 246 I CB -0.219 37.784 38.000 0.005 0.000 1.089 246 I HN 0.519 nan 8.210 nan 0.000 0.468 247 L N 1.343 122.533 121.223 -0.055 0.000 2.129 247 L HA 0.001 4.357 4.340 0.027 0.000 0.212 247 L C 0.975 177.810 176.870 -0.058 0.000 1.087 247 L CA 1.628 56.425 54.840 -0.071 0.000 0.757 247 L CB -0.246 41.762 42.059 -0.084 0.000 0.896 247 L HN 0.259 nan 8.230 nan 0.000 0.434 248 L N 0.665 121.853 121.223 -0.058 0.000 2.350 248 L HA 0.247 4.603 4.340 0.027 0.000 0.275 248 L C -0.065 176.767 176.870 -0.063 0.000 1.099 248 L CA -0.981 53.818 54.840 -0.068 0.000 0.808 248 L CB 0.561 42.557 42.059 -0.105 0.000 1.149 248 L HN 0.194 nan 8.230 nan 0.000 0.442 249 D N 0.482 120.847 120.400 -0.059 0.000 2.411 249 D HA 0.028 4.684 4.640 0.027 0.000 0.251 249 D C 0.622 176.879 176.300 -0.071 0.000 1.201 249 D CA -0.542 53.426 54.000 -0.054 0.000 0.996 249 D CB 0.858 41.632 40.800 -0.043 0.000 1.101 249 D HN 0.423 nan 8.370 nan 0.000 0.504 250 E N -0.341 119.824 120.200 -0.059 0.000 2.077 250 E HA -0.181 4.186 4.350 0.027 0.000 0.193 250 E C 1.782 178.331 176.600 -0.085 0.000 0.989 250 E CA 1.406 57.765 56.400 -0.069 0.000 0.800 250 E CB -0.078 29.598 29.700 -0.040 0.000 0.746 250 E HN 0.563 nan 8.360 nan 0.000 0.452 251 K N -0.654 119.708 120.400 -0.063 0.000 2.032 251 K HA -0.143 4.193 4.320 0.027 0.000 0.209 251 K C 1.897 178.454 176.600 -0.071 0.000 1.048 251 K CA 1.843 58.095 56.287 -0.058 0.000 0.927 251 K CB -0.188 32.288 32.500 -0.041 0.000 0.712 251 K HN 0.129 nan 8.250 nan 0.000 0.441 252 T N 0.569 115.082 114.554 -0.069 0.000 2.777 252 T HA -0.122 4.244 4.350 0.027 0.000 0.266 252 T C 1.811 176.402 174.700 -0.180 0.000 1.040 252 T CA 1.313 63.385 62.100 -0.047 0.000 1.141 252 T CB -0.189 68.667 68.868 -0.020 0.000 0.868 252 T HN 0.345 nan 8.240 nan 0.000 0.444 253 R N 0.739 121.083 120.500 -0.261 0.000 2.073 253 R HA -0.129 4.227 4.340 0.027 0.000 0.234 253 R C 2.349 178.237 176.300 -0.687 0.000 1.134 253 R CA 1.842 57.648 56.100 -0.491 0.000 0.952 253 R CB -0.631 29.436 30.300 -0.388 0.000 0.850 253 R HN 0.269 nan 8.270 nan 0.000 0.433 254 T N 0.807 115.127 114.554 -0.389 0.000 2.684 254 T HA -0.133 4.233 4.350 0.027 0.000 0.267 254 T C 1.816 176.391 174.700 -0.209 0.000 1.036 254 T CA 1.653 63.598 62.100 -0.258 0.000 1.148 254 T CB -0.190 68.614 68.868 -0.107 0.000 0.863 254 T HN 0.388 nan 8.240 nan 0.000 0.436 255 R N 0.258 120.667 120.500 -0.152 0.000 2.096 255 R HA -0.005 4.351 4.340 0.027 0.000 0.235 255 R C 2.428 178.621 176.300 -0.178 0.000 1.127 255 R CA 0.970 57.039 56.100 -0.051 0.000 0.968 255 R CB -0.621 29.740 30.300 0.102 0.000 0.861 255 R HN 0.251 nan 8.270 nan 0.000 0.440 256 L N 0.396 121.299 121.223 -0.533 0.000 2.017 256 L HA -0.172 4.184 4.340 0.027 0.000 0.208 256 L C 1.970 178.508 176.870 -0.554 0.000 1.073 256 L CA 1.874 56.081 54.840 -1.055 0.000 0.745 256 L CB -0.511 40.825 42.059 -1.204 0.000 0.894 256 L HN 0.202 nan 8.230 nan 0.000 0.432 257 H N -1.112 117.678 119.070 -0.466 0.000 2.319 257 H HA -0.123 4.449 4.556 0.028 0.000 0.299 257 H C 1.791 176.971 175.328 -0.245 0.000 1.092 257 H CA 1.081 56.862 56.048 -0.444 0.000 1.302 257 H CB 0.220 29.574 29.762 -0.681 0.000 1.373 257 H HN 0.345 nan 8.280 nan 0.000 0.497 258 E N 0.117 120.289 120.200 -0.046 0.000 2.274 258 E HA -0.070 4.296 4.350 0.027 0.000 0.194 258 E C 2.164 178.745 176.600 -0.031 0.000 0.996 258 E CA 0.620 57.015 56.400 -0.008 0.000 0.840 258 E CB -0.190 29.513 29.700 0.006 0.000 0.772 258 E HN 0.453 nan 8.360 nan 0.000 0.491 259 T N 1.037 115.550 114.554 -0.068 0.000 2.737 259 T HA -0.089 4.277 4.350 0.027 0.000 0.265 259 T C 1.954 176.586 174.700 -0.113 0.000 1.038 259 T CA 1.433 63.509 62.100 -0.040 0.000 1.144 259 T CB -0.148 68.741 68.868 0.034 0.000 0.866 259 T HN 0.267 nan 8.240 nan 0.000 0.434 260 A N 1.628 124.375 122.820 -0.121 0.000 1.902 260 A HA -0.049 4.287 4.320 0.027 0.000 0.217 260 A C 2.219 179.687 177.584 -0.193 0.000 1.181 260 A CA 1.103 52.996 52.037 -0.239 0.000 0.623 260 A CB -0.639 18.407 19.000 0.076 0.000 0.818 260 A HN 0.377 nan 8.150 nan 0.000 0.443 261 I N 0.098 120.652 120.570 -0.025 0.000 2.179 261 I HA -0.221 3.965 4.170 0.027 0.000 0.242 261 I C 2.378 178.498 176.117 0.004 0.000 1.088 261 I CA 1.984 63.312 61.300 0.047 0.000 1.357 261 I CB -1.291 36.761 38.000 0.087 0.000 1.051 261 I HN 0.458 nan 8.210 nan 0.000 0.409 262 K N 1.197 121.577 120.400 -0.034 0.000 2.044 262 K HA -0.205 4.131 4.320 0.027 0.000 0.210 262 K C 2.198 178.754 176.600 -0.074 0.000 1.049 262 K CA 1.877 58.142 56.287 -0.037 0.000 0.927 262 K CB -0.056 32.422 32.500 -0.037 0.000 0.713 262 K HN 0.256 nan 8.250 nan 0.000 0.443 263 A N 0.899 123.597 122.820 -0.204 0.000 1.877 263 A HA -0.109 4.227 4.320 0.027 0.000 0.216 263 A C 2.337 179.899 177.584 -0.037 0.000 1.186 263 A CA 1.962 53.829 52.037 -0.282 0.000 0.620 263 A CB -0.859 17.643 19.000 -0.830 0.000 0.822 263 A HN 0.512 nan 8.150 nan 0.000 0.443 264 A N -0.430 122.424 122.820 0.058 0.000 1.930 264 A HA -0.116 4.220 4.320 0.027 0.000 0.217 264 A C 2.104 179.822 177.584 0.224 0.000 1.175 264 A CA 1.697 53.926 52.037 0.320 0.000 0.627 264 A CB -0.376 18.856 19.000 0.385 0.000 0.815 264 A HN 0.536 nan 8.150 nan 0.000 0.443 265 K N -0.297 120.184 120.400 0.134 0.000 2.097 265 K HA -0.015 4.321 4.320 0.027 0.000 0.205 265 K C 2.204 178.855 176.600 0.086 0.000 1.050 265 K CA 0.976 57.328 56.287 0.109 0.000 0.938 265 K CB -0.276 32.270 32.500 0.077 0.000 0.718 265 K HN 0.432 nan 8.250 nan 0.000 0.442 266 A N 1.735 124.592 122.820 0.061 0.000 2.019 266 A HA -0.109 4.227 4.320 0.027 0.000 0.219 266 A C 1.954 179.573 177.584 0.060 0.000 1.164 266 A CA 1.232 53.293 52.037 0.040 0.000 0.644 266 A CB -0.614 18.388 19.000 0.004 0.000 0.805 266 A HN 0.498 nan 8.150 nan 0.000 0.449 267 I N -5.143 115.491 120.570 0.107 0.000 3.976 267 I HA 0.485 4.671 4.170 0.027 0.000 0.337 267 I C 0.982 177.182 176.117 0.138 0.000 1.359 267 I CA 0.410 61.782 61.300 0.121 0.000 1.098 267 I CB -0.158 37.935 38.000 0.155 0.000 1.027 267 I HN 0.297 nan 8.210 nan 0.000 0.394 268 G N 1.987 110.867 108.800 0.135 0.000 2.272 268 G HA2 -0.353 3.623 3.960 0.027 0.000 0.280 268 G HA3 -0.353 3.623 3.960 0.027 0.000 0.280 268 G C -0.245 174.732 174.900 0.128 0.000 1.067 268 G CA 0.203 45.367 45.100 0.107 0.000 0.902 268 G HN 0.656 nan 8.290 nan 0.000 0.500 269 Y N 0.666 121.013 120.300 0.079 0.000 2.359 269 Y HA 0.512 5.078 4.550 0.027 0.000 0.334 269 Y C 0.521 176.465 175.900 0.073 0.000 1.058 269 Y CA -0.196 57.952 58.100 0.080 0.000 1.244 269 Y CB 0.824 39.355 38.460 0.117 0.000 1.187 269 Y HN 0.430 nan 8.280 nan 0.000 0.510 270 E N 4.902 124.831 120.200 -0.452 0.000 2.212 270 E HA 0.620 4.986 4.350 0.027 0.000 0.268 270 E C -0.202 176.151 176.600 -0.412 0.000 0.902 270 E CA -0.154 56.088 56.400 -0.263 0.000 0.779 270 E CB 1.339 30.937 29.700 -0.170 0.000 1.172 270 E HN 1.005 nan 8.360 nan 0.000 0.409 271 G N 1.541 110.281 108.800 -0.099 0.000 2.631 271 G HA2 0.122 4.098 3.960 0.027 0.000 0.504 271 G HA3 0.122 4.098 3.960 0.027 0.000 0.504 271 G C -0.635 174.387 174.900 0.204 0.000 1.306 271 G CA -0.508 44.587 45.100 -0.009 0.000 0.897 271 G HN 0.858 nan 8.290 nan 0.000 0.520 272 A N -0.433 122.506 122.820 0.199 0.000 2.354 272 A HA 0.964 5.300 4.320 0.027 0.000 0.269 272 A C 0.907 178.679 177.584 0.315 0.000 1.109 272 A CA 1.169 53.346 52.037 0.232 0.000 0.800 272 A CB 0.988 20.073 19.000 0.141 0.000 1.045 272 A HN 2.577 nan 8.150 nan 0.000 0.489 273 G N -0.338 108.565 108.800 0.172 0.000 2.660 273 G HA2 0.598 4.574 3.960 0.027 0.000 0.290 273 G HA3 0.598 4.574 3.960 0.027 0.000 0.290 273 G C -1.137 173.668 174.900 -0.158 0.000 1.432 273 G CA -0.361 44.691 45.100 -0.081 0.000 0.807 273 G HN 0.779 nan 8.290 nan 0.000 0.485 274 T N 0.544 114.944 114.554 -0.256 0.000 2.881 274 T HA 0.527 4.893 4.350 0.027 0.000 0.290 274 T C -1.305 173.206 174.700 -0.315 0.000 1.000 274 T CA -0.169 61.844 62.100 -0.145 0.000 0.978 274 T CB 1.091 69.948 68.868 -0.017 0.000 0.997 274 T HN 0.281 nan 8.240 nan 0.000 0.443 275 F N 2.394 122.345 119.950 0.002 0.000 2.405 275 F HA 0.349 4.893 4.527 0.028 0.000 0.355 275 F C 1.088 176.774 175.800 -0.191 0.000 1.121 275 F CA -0.737 57.210 58.000 -0.088 0.000 1.112 275 F CB 0.900 39.915 39.000 0.025 0.000 1.126 275 F HN 0.427 nan 8.300 nan 0.000 0.481 276 E N 4.046 124.083 120.200 -0.272 0.000 2.197 276 E HA 0.452 4.818 4.350 0.027 0.000 0.281 276 E C -1.197 175.041 176.600 -0.604 0.000 0.995 276 E CA -0.456 55.754 56.400 -0.317 0.000 0.808 276 E CB 1.463 31.018 29.700 -0.241 0.000 1.093 276 E HN 0.366 nan 8.360 nan 0.000 0.394 277 F N 1.544 121.342 119.950 -0.252 0.000 2.593 277 F HA 0.465 5.008 4.527 0.026 0.000 0.320 277 F C -0.149 175.541 175.800 -0.183 0.000 1.060 277 F CA -0.994 56.932 58.000 -0.123 0.000 0.940 277 F CB 1.253 40.242 39.000 -0.018 0.000 1.268 277 F HN 0.135 nan 8.300 nan 0.000 0.475 278 L N 2.278 123.615 121.223 0.189 0.000 2.334 278 L HA 0.763 5.119 4.340 0.027 0.000 0.273 278 L C -1.040 175.990 176.870 0.266 0.000 1.013 278 L CA -1.126 53.807 54.840 0.155 0.000 0.816 278 L CB 1.994 44.122 42.059 0.114 0.000 1.278 278 L HN 0.281 nan 8.230 nan 0.000 0.431 279 V N 1.031 121.052 119.914 0.178 0.000 2.540 279 V HA 0.299 4.435 4.120 0.027 0.000 0.302 279 V C -0.579 175.592 176.094 0.128 0.000 1.035 279 V CA -0.758 61.637 62.300 0.159 0.000 0.873 279 V CB 1.908 33.785 31.823 0.089 0.000 0.992 279 V HN 0.846 nan 8.190 nan 0.000 0.428 280 D N 3.701 124.192 120.400 0.152 0.000 2.529 280 D HA 0.234 4.890 4.640 0.027 0.000 0.273 280 D C 1.079 177.412 176.300 0.054 0.000 1.197 280 D CA -0.742 53.323 54.000 0.108 0.000 1.070 280 D CB 0.731 41.627 40.800 0.160 0.000 1.134 280 D HN 0.503 nan 8.370 nan 0.000 0.590 281 K N -0.824 119.597 120.400 0.036 0.000 2.280 281 K HA -0.092 4.244 4.320 0.027 0.000 0.202 281 K C 0.503 177.109 176.600 0.011 0.000 1.047 281 K CA 0.869 57.166 56.287 0.017 0.000 0.942 281 K CB -0.389 32.120 32.500 0.015 0.000 0.739 281 K HN 0.157 nan 8.250 nan 0.000 0.457 282 N N 0.754 119.465 118.700 0.018 0.000 2.322 282 N HA 0.043 4.799 4.740 0.027 0.000 0.194 282 N C -0.129 175.372 175.510 -0.015 0.000 1.126 282 N CA 0.181 53.231 53.050 0.001 0.000 0.845 282 N CB 0.295 38.783 38.487 0.002 0.000 0.976 282 N HN 0.080 nan 8.380 nan 0.000 0.475 283 L N 0.431 121.651 121.223 -0.006 0.000 4.291 283 L HA -0.217 4.139 4.340 0.027 0.000 0.413 283 L C -0.810 176.032 176.870 -0.045 0.000 1.162 283 L CA 0.682 55.515 54.840 -0.011 0.000 0.961 283 L CB -1.345 40.702 42.059 -0.020 0.000 2.095 283 L HN 0.110 nan 8.230 nan 0.000 0.838 284 D N 0.034 120.378 120.400 -0.093 0.000 2.255 284 D HA 0.575 5.231 4.640 0.027 0.000 0.249 284 D C 0.190 176.262 176.300 -0.380 0.000 1.078 284 D CA 0.078 53.882 54.000 -0.328 0.000 0.896 284 D CB 0.742 41.347 40.800 -0.325 0.000 1.194 284 D HN 0.142 nan 8.370 nan 0.000 0.429 285 F N 0.208 119.836 119.950 -0.536 0.000 2.538 285 F HA 0.676 5.220 4.527 0.027 0.000 0.325 285 F C -1.168 174.288 175.800 -0.573 0.000 1.066 285 F CA -1.162 56.598 58.000 -0.400 0.000 0.946 285 F CB 0.830 39.653 39.000 -0.294 0.000 1.199 285 F HN 0.124 nan 8.300 nan 0.000 0.473 286 Y N 2.069 122.653 120.300 0.472 0.000 2.457 286 Y HA 0.371 4.937 4.550 0.026 0.000 0.343 286 Y C -0.664 175.521 175.900 0.476 0.000 0.994 286 Y CA -1.514 56.829 58.100 0.405 0.000 1.031 286 Y CB 1.653 40.225 38.460 0.187 0.000 1.246 286 Y HN 0.809 nan 8.280 nan 0.000 0.449 287 F N 5.270 125.436 119.950 0.360 0.000 2.572 287 F HA 0.235 4.778 4.527 0.026 0.000 0.370 287 F C 0.810 176.596 175.800 -0.024 0.000 1.103 287 F CA 0.058 57.984 58.000 -0.124 0.000 1.286 287 F CB 0.622 39.552 39.000 -0.117 0.000 1.105 287 F HN 0.572 nan 8.300 nan 0.000 0.583 288 I N 0.853 120.919 120.570 -0.839 0.000 3.718 288 I HA 0.386 4.572 4.170 0.027 0.000 0.297 288 I C -0.377 175.143 176.117 -0.995 0.000 1.220 288 I CA 0.025 60.941 61.300 -0.640 0.000 1.381 288 I CB 0.086 37.920 38.000 -0.277 0.000 1.238 288 I HN 0.673 nan 8.210 nan 0.000 0.448 292 T N -0.592 113.958 114.554 -0.005 0.000 3.783 292 T HA 0.537 4.903 4.350 0.027 0.000 0.262 292 T C 0.414 175.238 174.700 0.207 0.000 1.381 292 T CA -0.308 61.882 62.100 0.149 0.000 1.155 292 T CB -0.487 68.518 68.868 0.228 0.000 1.256 292 T HN 0.740 nan 8.240 nan 0.000 0.807 293 R N -0.844 119.745 120.500 0.148 0.000 2.829 293 R HA 0.534 4.890 4.340 0.027 0.000 0.283 293 R C -1.721 174.638 176.300 0.098 0.000 1.013 293 R CA -1.289 54.879 56.100 0.115 0.000 0.848 293 R CB 0.077 30.439 30.300 0.104 0.000 1.291 293 R HN 0.115 nan 8.270 nan 0.000 0.496 294 L N 1.132 122.410 121.223 0.091 0.000 2.467 294 L HA 0.228 4.584 4.340 0.027 0.000 0.270 294 L C -0.335 176.662 176.870 0.212 0.000 1.205 294 L CA 0.853 55.774 54.840 0.134 0.000 0.828 294 L CB 0.661 42.785 42.059 0.109 0.000 1.101 294 L HN 0.618 nan 8.230 nan 0.000 0.479 295 Q N 1.551 121.433 119.800 0.137 0.000 2.297 295 Q HA 0.315 4.671 4.340 0.027 0.000 0.269 295 Q C 0.942 176.819 176.000 -0.204 0.000 1.051 295 Q CA -0.926 54.840 55.803 -0.062 0.000 0.869 295 Q CB 1.820 30.542 28.738 -0.026 0.000 1.346 295 Q HN 0.536 nan 8.270 nan 0.000 0.457 296 V N 1.065 120.592 119.914 -0.645 0.000 2.324 296 V HA -0.258 3.878 4.120 0.027 0.000 0.250 296 V C 1.669 177.748 176.094 -0.026 0.000 1.060 296 V CA 2.247 64.229 62.300 -0.530 0.000 1.042 296 V CB -0.556 31.022 31.823 -0.408 0.000 0.650 296 V HN 0.831 nan 8.190 nan 0.000 0.450 297 E N 0.910 121.103 120.200 -0.011 0.000 2.403 297 E HA -0.120 4.246 4.350 0.027 0.000 0.188 297 E C 1.629 178.249 176.600 0.033 0.000 1.056 297 E CA 0.195 56.600 56.400 0.009 0.000 0.892 297 E CB -0.747 28.964 29.700 0.018 0.000 1.049 297 E HN 0.897 nan 8.360 nan 0.000 0.465 298 H N -0.210 118.898 119.070 0.064 0.000 2.457 298 H HA -0.076 4.496 4.556 0.027 0.000 0.297 298 H C 1.300 176.680 175.328 0.086 0.000 1.092 298 H CA 1.268 57.370 56.048 0.090 0.000 1.309 298 H CB -0.877 28.962 29.762 0.128 0.000 1.382 298 H HN 0.188 nan 8.280 nan 0.000 0.535 299 C N 1.678 120.669 119.300 -0.515 0.000 2.422 299 C HA -0.096 4.380 4.460 0.027 0.000 0.279 299 C C 3.216 178.166 174.990 -0.066 0.000 1.305 299 C CA 0.975 59.817 59.018 -0.292 0.000 1.757 299 C CB -0.999 26.577 27.740 -0.273 0.000 1.962 299 C HN 0.693 nan 8.230 nan 0.000 0.499 300 V N -0.895 119.007 119.914 -0.021 0.000 2.427 300 V HA -0.131 4.005 4.120 0.027 0.000 0.248 300 V C 2.147 178.279 176.094 0.063 0.000 1.051 300 V CA 2.464 64.789 62.300 0.041 0.000 1.048 300 V CB -1.136 30.715 31.823 0.047 0.000 0.666 300 V HN 0.466 nan 8.190 nan 0.000 0.456 301 S N -0.377 115.363 115.700 0.066 0.000 2.406 301 S HA -0.014 4.472 4.470 0.027 0.000 0.228 301 S C 1.027 175.669 174.600 0.069 0.000 1.020 301 S CA 0.722 58.970 58.200 0.080 0.000 0.965 301 S CB -0.324 62.937 63.200 0.102 0.000 0.798 301 S HN 0.787 nan 8.310 nan 0.000 0.488 305 S N 0.666 116.381 115.700 0.024 0.000 2.502 305 S HA 0.503 4.989 4.470 0.027 0.000 0.215 305 S C 1.911 176.487 174.600 -0.041 0.000 1.009 305 S CA 1.307 59.507 58.200 0.000 0.000 0.908 305 S CB 0.678 63.881 63.200 0.006 0.000 0.801 305 S HN 2.395 nan 8.310 nan 0.000 0.505 306 G N 1.440 110.195 108.800 -0.074 0.000 2.155 306 G HA2 -0.199 3.777 3.960 0.027 0.000 0.257 306 G HA3 -0.199 3.777 3.960 0.027 0.000 0.257 306 G C -0.028 174.840 174.900 -0.054 0.000 0.983 306 G CA 0.393 45.439 45.100 -0.090 0.000 0.676 306 G HN 0.512 nan 8.290 nan 0.000 0.528 307 I N 1.011 121.565 120.570 -0.027 0.000 2.385 307 I HA 0.306 4.492 4.170 0.027 0.000 0.294 307 I C -0.198 175.926 176.117 0.012 0.000 0.988 307 I CA -1.154 60.141 61.300 -0.009 0.000 1.265 307 I CB 1.563 39.565 38.000 0.003 0.000 1.388 307 I HN 0.073 nan 8.210 nan 0.000 0.480 308 D N 6.590 126.995 120.400 0.008 0.000 2.365 308 D HA 0.203 4.859 4.640 0.027 0.000 0.237 308 D C 1.124 177.450 176.300 0.044 0.000 1.190 308 D CA -0.132 53.884 54.000 0.026 0.000 0.867 308 D CB 0.779 41.578 40.800 -0.001 0.000 1.050 308 D HN 0.395 nan 8.370 nan 0.000 0.491 309 I N 3.847 124.470 120.570 0.089 0.000 2.315 309 I HA -0.221 3.965 4.170 0.027 0.000 0.248 309 I C 2.214 178.364 176.117 0.056 0.000 1.117 309 I CA 0.582 61.935 61.300 0.087 0.000 1.404 309 I CB 0.056 38.137 38.000 0.134 0.000 1.071 309 I HN 0.493 nan 8.210 nan 0.000 0.419 310 I N 0.499 121.083 120.570 0.023 0.000 2.315 310 I HA -0.272 3.914 4.170 0.027 0.000 0.248 310 I C 2.615 178.711 176.117 -0.035 0.000 1.117 310 I CA 1.264 62.547 61.300 -0.029 0.000 1.404 310 I CB -0.398 37.494 38.000 -0.180 0.000 1.071 310 I HN 0.315 nan 8.210 nan 0.000 0.419 311 E N 0.793 120.975 120.200 -0.031 0.000 2.070 311 E HA -0.216 4.150 4.350 0.027 0.000 0.197 311 E C 1.062 177.670 176.600 0.013 0.000 1.004 311 E CA 0.995 57.382 56.400 -0.022 0.000 0.805 311 E CB 0.189 29.874 29.700 -0.025 0.000 0.744 311 E HN 0.365 nan 8.360 nan 0.000 0.451 315 K N 1.370 121.848 120.400 0.130 0.000 2.097 315 K HA -0.060 4.276 4.320 0.027 0.000 0.206 315 K C 1.874 178.627 176.600 0.254 0.000 1.049 315 K CA 1.532 57.978 56.287 0.264 0.000 0.933 315 K CB 0.042 32.658 32.500 0.192 0.000 0.717 315 K HN 0.135 nan 8.250 nan 0.000 0.442 316 V N 1.273 121.277 119.914 0.150 0.000 2.343 316 V HA -0.246 3.890 4.120 0.027 0.000 0.247 316 V C 2.258 178.370 176.094 0.030 0.000 1.051 316 V CA 2.044 64.406 62.300 0.102 0.000 1.036 316 V CB -0.536 31.333 31.823 0.077 0.000 0.654 316 V HN 0.366 nan 8.190 nan 0.000 0.451 317 A N -0.612 122.223 122.820 0.024 0.000 2.067 317 A HA -0.169 4.167 4.320 0.027 0.000 0.219 317 A C 1.993 179.553 177.584 -0.041 0.000 1.158 317 A CA 1.365 53.394 52.037 -0.013 0.000 0.661 317 A CB -0.352 18.646 19.000 -0.003 0.000 0.801 317 A HN 0.649 nan 8.150 nan 0.000 0.452 318 E N -1.430 118.749 120.200 -0.035 0.000 2.489 318 E HA 0.267 4.634 4.350 0.027 0.000 0.193 318 E C 1.020 177.421 176.600 -0.332 0.000 1.057 318 E CA 0.250 56.565 56.400 -0.142 0.000 0.866 318 E CB -0.036 29.619 29.700 -0.074 0.000 0.916 318 E HN 0.708 nan 8.360 nan 0.000 0.500 319 G N 0.735 109.400 108.800 -0.225 0.000 2.141 319 G HA2 -0.268 3.708 3.960 0.027 0.000 0.231 319 G HA3 -0.268 3.708 3.960 0.027 0.000 0.231 319 G C -0.241 174.599 174.900 -0.100 0.000 0.984 319 G CA -0.265 44.697 45.100 -0.230 0.000 0.660 319 G HN 0.164 nan 8.290 nan 0.000 0.525 320 Y N 0.719 121.115 120.300 0.160 0.000 2.300 320 Y HA 0.634 5.197 4.550 0.022 0.000 0.328 320 Y C 0.966 177.056 175.900 0.316 0.000 1.270 320 Y CA -0.264 57.964 58.100 0.213 0.000 1.352 320 Y CB 0.923 39.443 38.460 0.101 0.000 1.286 320 Y HN 0.439 nan 8.280 nan 0.000 0.536 321 A N 2.535 125.600 122.820 0.409 0.000 2.327 321 A HA 0.518 4.854 4.320 0.027 0.000 0.283 321 A C -0.394 177.278 177.584 0.147 0.000 1.127 321 A CA -0.621 51.545 52.037 0.214 0.000 0.810 321 A CB -0.035 18.882 19.000 -0.139 0.000 1.066 321 A HN 0.780 nan 8.150 nan 0.000 0.492 322 L N 2.742 124.043 121.223 0.131 0.000 2.464 322 L HA 0.262 4.618 4.340 0.027 0.000 0.264 322 L C -1.471 175.417 176.870 0.030 0.000 1.199 322 L CA -1.441 53.448 54.840 0.081 0.000 0.818 322 L CB 0.200 42.310 42.059 0.085 0.000 1.102 322 L HN 0.553 nan 8.230 nan 0.000 0.473 323 P HA 0.057 nan 4.420 nan 0.000 0.271 323 P C -0.755 176.536 177.300 -0.016 0.000 1.233 323 P CA -0.506 62.586 63.100 -0.014 0.000 0.789 323 P CB 0.491 32.177 31.700 -0.024 0.000 0.951 324 S N 0.118 115.804 115.700 -0.024 0.000 2.593 324 S HA 0.013 4.499 4.470 0.027 0.000 0.269 324 S C 1.289 175.868 174.600 -0.036 0.000 1.334 324 S CA -0.201 57.985 58.200 -0.022 0.000 1.015 324 S CB 0.782 63.969 63.200 -0.022 0.000 0.912 324 S HN 0.446 nan 8.310 nan 0.000 0.541 325 Q N 0.568 120.346 119.800 -0.038 0.000 2.124 325 Q HA -0.130 4.226 4.340 0.027 0.000 0.202 325 Q C 1.964 177.929 176.000 -0.058 0.000 0.977 325 Q CA 1.775 57.534 55.803 -0.074 0.000 0.850 325 Q CB -0.371 28.334 28.738 -0.055 0.000 0.901 325 Q HN 0.835 nan 8.270 nan 0.000 0.429 326 E N -0.475 119.709 120.200 -0.027 0.000 2.130 326 E HA -0.156 4.210 4.350 0.027 0.000 0.196 326 E C 1.760 178.347 176.600 -0.022 0.000 0.998 326 E CA 1.469 57.860 56.400 -0.015 0.000 0.806 326 E CB -0.060 29.636 29.700 -0.007 0.000 0.738 326 E HN 0.367 nan 8.360 nan 0.000 0.459 327 S N 0.102 115.784 115.700 -0.030 0.000 2.453 327 S HA 0.003 4.489 4.470 0.027 0.000 0.231 327 S C 1.147 175.725 174.600 -0.036 0.000 1.005 327 S CA 0.180 58.362 58.200 -0.030 0.000 0.949 327 S CB 0.030 63.211 63.200 -0.032 0.000 0.774 327 S HN 0.190 nan 8.310 nan 0.000 0.510 328 I N 2.376 122.914 120.570 -0.053 0.000 2.379 328 I HA 0.200 4.386 4.170 0.027 0.000 0.290 328 I C -0.336 175.756 176.117 -0.042 0.000 1.063 328 I CA -0.256 61.006 61.300 -0.063 0.000 1.351 328 I CB 0.623 38.555 38.000 -0.114 0.000 1.410 328 I HN -0.157 nan 8.210 nan 0.000 0.505 329 K N 6.997 127.386 120.400 -0.020 0.000 2.274 329 K HA 0.582 4.918 4.320 0.027 0.000 0.262 329 K C -0.956 175.662 176.600 0.031 0.000 0.961 329 K CA -0.265 56.028 56.287 0.010 0.000 0.833 329 K CB 1.575 34.082 32.500 0.012 0.000 1.102 329 K HN 0.472 nan 8.250 nan 0.000 0.436 330 L N 3.587 124.848 121.223 0.064 0.000 2.272 330 L HA 0.459 4.815 4.340 0.027 0.000 0.289 330 L C -0.553 176.399 176.870 0.137 0.000 1.032 330 L CA -0.526 54.374 54.840 0.099 0.000 0.810 330 L CB 1.077 43.207 42.059 0.117 0.000 1.205 330 L HN 0.659 nan 8.230 nan 0.000 0.422 331 N N 1.607 120.428 118.700 0.203 0.000 2.229 331 N HA 0.741 5.497 4.740 0.027 0.000 0.298 331 N C 0.126 175.931 175.510 0.493 0.000 1.114 331 N CA -0.041 53.184 53.050 0.291 0.000 0.776 331 N CB 2.170 40.834 38.487 0.295 0.000 1.501 331 N HN 0.754 nan 8.380 nan 0.000 0.474 332 G N 0.520 109.502 108.800 0.303 0.000 2.562 332 G HA2 -0.257 3.719 3.960 0.027 0.000 0.250 332 G HA3 -0.257 3.719 3.960 0.027 0.000 0.250 332 G C -1.009 173.850 174.900 -0.068 0.000 1.269 332 G CA -0.074 45.011 45.100 -0.026 0.000 0.919 332 G HN 0.889 nan 8.290 nan 0.000 0.574 333 H N -0.285 118.481 119.070 -0.506 0.000 2.947 333 H HA 0.618 5.190 4.556 0.027 0.000 0.354 333 H C -0.031 175.141 175.328 -0.259 0.000 1.085 333 H CA 0.237 56.133 56.048 -0.254 0.000 1.253 333 H CB 1.599 31.226 29.762 -0.226 0.000 1.757 333 H HN 1.103 nan 8.280 nan 0.000 0.523 334 S N 5.061 120.681 115.700 -0.134 0.000 2.536 334 S HA 0.724 5.210 4.470 0.027 0.000 0.298 334 S C -0.845 173.812 174.600 0.095 0.000 1.083 334 S CA -0.830 57.422 58.200 0.086 0.000 0.995 334 S CB 1.505 64.828 63.200 0.206 0.000 1.058 334 S HN 0.508 nan 8.310 nan 0.000 0.488 335 I N 1.233 121.893 120.570 0.151 0.000 2.647 335 I HA 0.508 4.694 4.170 0.027 0.000 0.295 335 I C -0.538 175.637 176.117 0.097 0.000 1.078 335 I CA -0.518 60.878 61.300 0.158 0.000 1.048 335 I CB 2.308 40.433 38.000 0.210 0.000 1.239 335 I HN 0.844 nan 8.210 nan 0.000 0.421 336 E N 4.993 125.238 120.200 0.075 0.000 2.210 336 E HA 0.531 4.897 4.350 0.027 0.000 0.266 336 E C -1.789 174.798 176.600 -0.022 0.000 0.883 336 E CA -0.505 55.909 56.400 0.023 0.000 0.761 336 E CB 1.934 31.647 29.700 0.022 0.000 1.156 336 E HN 0.650 nan 8.360 nan 0.000 0.412 337 C N 4.184 123.405 119.300 -0.132 0.000 2.322 337 C HA 0.479 4.955 4.460 0.027 0.000 0.324 337 C C -0.067 174.742 174.990 -0.302 0.000 1.284 337 C CA -0.746 58.036 59.018 -0.394 0.000 1.606 337 C CB 0.404 27.681 27.740 -0.772 0.000 2.251 337 C HN 0.707 nan 8.230 nan 0.000 0.502 338 R N 3.278 123.708 120.500 -0.115 0.000 2.210 338 R HA 0.366 4.722 4.340 0.027 0.000 0.338 338 R C -0.520 175.882 176.300 0.169 0.000 1.062 338 R CA -0.251 55.889 56.100 0.066 0.000 0.902 338 R CB 0.326 30.710 30.300 0.140 0.000 1.050 338 R HN 0.552 nan 8.270 nan 0.000 0.461 339 I N 3.888 124.525 120.570 0.112 0.000 2.337 339 I HA 0.106 4.292 4.170 0.027 0.000 0.291 339 I C 0.984 177.201 176.117 0.167 0.000 1.046 339 I CA -0.022 61.378 61.300 0.167 0.000 1.324 339 I CB 0.599 38.674 38.000 0.124 0.000 1.409 339 I HN 0.598 nan 8.210 nan 0.000 0.494 340 T N 2.059 116.713 114.554 0.167 0.000 2.930 340 T HA 0.726 5.092 4.350 0.027 0.000 0.290 340 T C 0.093 174.844 174.700 0.085 0.000 1.052 340 T CA -0.974 61.204 62.100 0.130 0.000 1.017 340 T CB 2.140 71.089 68.868 0.135 0.000 1.137 340 T HN 0.576 nan 8.240 nan 0.000 0.511 341 A N 1.627 124.491 122.820 0.074 0.000 3.037 341 A HA 0.519 4.855 4.320 0.027 0.000 0.272 341 A C 0.124 177.719 177.584 0.019 0.000 1.723 341 A CA -0.404 51.658 52.037 0.042 0.000 1.413 341 A CB -0.962 18.063 19.000 0.042 0.000 1.112 341 A HN 0.792 nan 8.150 nan 0.000 0.606 342 E N 0.154 120.344 120.200 -0.017 0.000 2.408 342 E HA 0.255 4.621 4.350 0.027 0.000 0.275 342 E C -1.457 175.050 176.600 -0.156 0.000 0.935 342 E CA -0.932 55.430 56.400 -0.063 0.000 0.775 342 E CB 1.583 31.260 29.700 -0.038 0.000 1.277 342 E HN 0.536 nan 8.360 nan 0.000 0.455 343 D N 0.239 120.541 120.400 -0.164 0.000 2.458 343 D HA -0.033 4.623 4.640 0.027 0.000 0.243 343 D C 0.950 177.005 176.300 -0.408 0.000 1.146 343 D CA 0.326 54.209 54.000 -0.196 0.000 0.877 343 D CB 0.827 41.554 40.800 -0.122 0.000 1.176 343 D HN 0.388 nan 8.370 nan 0.000 0.461 344 S N 2.914 118.415 115.700 -0.332 0.000 2.507 344 S HA -0.091 4.395 4.470 0.027 0.000 0.235 344 S C 1.231 175.616 174.600 -0.358 0.000 0.988 344 S CA 0.613 58.562 58.200 -0.417 0.000 0.944 344 S CB 0.011 63.127 63.200 -0.140 0.000 0.762 344 S HN 0.511 nan 8.310 nan 0.000 0.526 345 K N 0.679 120.946 120.400 -0.221 0.000 2.262 345 K HA 0.080 4.416 4.320 0.027 0.000 0.200 345 K C 2.252 178.861 176.600 0.014 0.000 1.058 345 K CA 1.215 57.470 56.287 -0.053 0.000 0.974 345 K CB -0.117 32.379 32.500 -0.007 0.000 0.910 345 K HN 0.571 nan 8.250 nan 0.000 0.484 346 T N -2.099 112.433 114.554 -0.035 0.000 3.037 346 T HA 0.079 4.445 4.350 0.027 0.000 0.251 346 T C 0.652 175.446 174.700 0.157 0.000 1.079 346 T CA -0.177 61.960 62.100 0.061 0.000 1.067 346 T CB -0.282 68.597 68.868 0.019 0.000 0.948 346 T HN 0.165 nan 8.240 nan 0.000 0.496 347 F N 0.318 120.221 119.950 -0.078 0.000 3.034 347 F HA -0.162 4.381 4.527 0.026 0.000 0.286 347 F C 0.176 175.941 175.800 -0.059 0.000 0.804 347 F CA -0.057 57.886 58.000 -0.096 0.000 1.161 347 F CB -2.078 36.837 39.000 -0.143 0.000 1.317 347 F HN 0.271 nan 8.300 nan 0.000 0.453 348 L N 1.280 122.530 121.223 0.045 0.000 2.371 348 L HA 0.361 4.718 4.340 0.027 0.000 0.272 348 L C -1.724 175.154 176.870 0.012 0.000 1.124 348 L CA -1.935 52.924 54.840 0.032 0.000 0.816 348 L CB 0.408 42.476 42.059 0.016 0.000 1.129 348 L HN -0.323 nan 8.230 nan 0.000 0.448 349 P HA -0.056 nan 4.420 nan 0.000 0.266 349 P C -0.527 176.777 177.300 0.005 0.000 1.193 349 P CA 0.097 63.210 63.100 0.022 0.000 0.770 349 P CB 0.642 32.360 31.700 0.030 0.000 0.836 350 S N 2.583 118.285 115.700 0.004 0.000 2.112 350 S HA 0.357 4.843 4.470 0.027 0.000 0.151 350 S C -2.538 172.059 174.600 -0.006 0.000 1.723 350 S CA -1.699 56.497 58.200 -0.006 0.000 1.263 350 S CB -0.240 62.952 63.200 -0.015 0.000 1.194 350 S HN 0.209 nan 8.310 nan 0.000 0.419 351 P HA 0.613 nan 4.420 nan 0.000 0.274 351 P C 0.415 177.693 177.300 -0.037 0.000 1.237 351 P CA 0.335 63.425 63.100 -0.016 0.000 0.793 351 P CB 1.007 32.701 31.700 -0.010 0.000 0.977 352 G N -0.218 108.545 108.800 -0.063 0.000 2.369 352 G HA2 0.096 4.072 3.960 0.027 0.000 0.293 352 G HA3 0.096 4.072 3.960 0.027 0.000 0.293 352 G C -1.712 173.124 174.900 -0.107 0.000 1.301 352 G CA -0.799 44.257 45.100 -0.073 0.000 0.913 352 G HN 0.638 nan 8.290 nan 0.000 0.540 353 K N 0.200 120.545 120.400 -0.092 0.000 2.201 353 K HA 0.560 4.896 4.320 0.027 0.000 0.278 353 K C 0.142 176.698 176.600 -0.073 0.000 1.027 353 K CA -0.654 55.569 56.287 -0.107 0.000 0.909 353 K CB 0.534 32.988 32.500 -0.078 0.000 1.062 353 K HN 0.365 nan 8.250 nan 0.000 0.465 354 I N 4.710 125.227 120.570 -0.088 0.000 2.421 354 I HA -0.047 4.139 4.170 0.027 0.000 0.291 354 I C 1.504 177.623 176.117 0.004 0.000 1.089 354 I CA 0.034 61.316 61.300 -0.029 0.000 1.354 354 I CB 1.045 39.019 38.000 -0.043 0.000 1.413 354 I HN 0.789 nan 8.210 nan 0.000 0.513 355 T N 1.915 116.484 114.554 0.026 0.000 3.037 355 T HA 0.119 4.485 4.350 0.027 0.000 0.251 355 T C 0.521 175.257 174.700 0.059 0.000 1.079 355 T CA -0.012 62.108 62.100 0.034 0.000 1.067 355 T CB 0.243 69.124 68.868 0.021 0.000 0.948 355 T HN 0.522 nan 8.240 nan 0.000 0.496 356 K N -0.211 120.238 120.400 0.081 0.000 2.513 356 K HA 0.476 4.812 4.320 0.027 0.000 0.251 356 K C -2.460 174.246 176.600 0.177 0.000 0.939 356 K CA -1.003 55.345 56.287 0.101 0.000 0.793 356 K CB 2.118 34.654 32.500 0.059 0.000 1.241 356 K HN 0.154 nan 8.250 nan 0.000 0.431 357 Y N 5.305 125.623 120.300 0.031 0.000 2.301 357 Y HA 0.451 5.017 4.550 0.027 0.000 0.325 357 Y C -1.743 174.181 175.900 0.040 0.000 1.103 357 Y CA -0.652 57.469 58.100 0.034 0.000 1.182 357 Y CB 0.929 39.413 38.460 0.040 0.000 1.139 357 Y HN 0.482 nan 8.280 nan 0.000 0.443 358 I N 9.455 129.780 120.570 -0.409 0.000 2.448 358 I HA 0.387 4.573 4.170 0.027 0.000 0.281 358 I C -2.513 173.320 176.117 -0.473 0.000 1.027 358 I CA -2.002 59.099 61.300 -0.333 0.000 1.111 358 I CB 1.974 39.891 38.000 -0.139 0.000 1.236 358 I HN 0.374 nan 8.210 nan 0.000 0.452 359 P HA 0.341 nan 4.420 nan 0.000 0.279 359 P C -2.658 174.553 177.300 -0.148 0.000 1.252 359 P CA -1.740 61.151 63.100 -0.348 0.000 0.811 359 P CB 0.318 31.903 31.700 -0.192 0.000 1.035 360 P HA 0.370 nan 4.420 nan 0.000 0.274 360 P C -0.791 176.498 177.300 -0.017 0.000 1.246 360 P CA -0.025 63.050 63.100 -0.043 0.000 0.795 360 P CB 0.739 32.424 31.700 -0.024 0.000 1.006 361 A N -0.306 122.511 122.820 -0.006 0.000 2.765 361 A HA 0.903 5.239 4.320 0.027 0.000 0.305 361 A C -0.191 177.402 177.584 0.014 0.000 1.229 361 A CA -0.238 51.803 52.037 0.008 0.000 0.653 361 A CB 0.961 19.965 19.000 0.006 0.000 1.375 361 A HN 0.930 nan 8.150 nan 0.000 0.540 362 G N -1.009 107.801 108.800 0.018 0.000 2.408 362 G HA2 0.357 4.333 3.960 0.027 0.000 0.682 362 G HA3 0.357 4.333 3.960 0.027 0.000 0.682 362 G C -0.386 174.534 174.900 0.034 0.000 1.303 362 G CA -0.148 44.966 45.100 0.023 0.000 0.966 362 G HN 1.246 nan 8.290 nan 0.000 0.560 363 R N 0.704 121.229 120.500 0.041 0.000 2.484 363 R HA 0.276 4.632 4.340 0.027 0.000 0.293 363 R C 0.840 177.192 176.300 0.086 0.000 1.023 363 R CA 0.752 56.886 56.100 0.055 0.000 1.037 363 R CB -0.245 30.091 30.300 0.061 0.000 0.951 363 R HN 0.781 nan 8.270 nan 0.000 0.418 364 N N 1.445 120.197 118.700 0.086 0.000 2.747 364 N HA -0.161 4.595 4.740 0.027 0.000 0.249 364 N C -1.418 174.171 175.510 0.131 0.000 1.107 364 N CA 1.080 54.212 53.050 0.136 0.000 0.707 364 N CB -1.087 37.572 38.487 0.285 0.000 1.054 364 N HN 0.276 nan 8.380 nan 0.000 0.555 365 V N 0.276 120.238 119.914 0.081 0.000 2.448 365 V HA 0.512 4.648 4.120 0.027 0.000 0.295 365 V C 0.627 176.752 176.094 0.052 0.000 1.025 365 V CA -0.604 61.736 62.300 0.067 0.000 0.859 365 V CB 2.641 34.493 31.823 0.048 0.000 0.988 365 V HN 0.209 nan 8.190 nan 0.000 0.431 369 S N 1.384 117.203 115.700 0.197 0.000 2.535 369 S HA 0.345 4.831 4.470 0.027 0.000 0.272 369 S C 0.033 174.776 174.600 0.240 0.000 1.149 369 S CA -0.586 57.754 58.200 0.233 0.000 0.888 369 S CB 0.616 63.935 63.200 0.198 0.000 1.110 369 S HN 0.545 nan 8.310 nan 0.000 0.463 370 H N 0.998 120.099 119.070 0.052 0.000 2.551 370 H HA 0.365 4.937 4.556 0.028 0.000 0.271 370 H C 0.553 175.767 175.328 -0.189 0.000 0.984 370 H CA -0.304 55.749 56.048 0.008 0.000 1.164 370 H CB -1.324 28.486 29.762 0.080 0.000 1.437 370 H HN 0.374 nan 8.280 nan 0.000 0.550 371 C N 2.202 121.165 119.300 -0.562 0.000 2.580 371 C HA 0.487 4.963 4.460 0.027 0.000 0.371 371 C C -0.034 174.569 174.990 -0.645 0.000 1.308 371 C CA -0.143 58.398 59.018 -0.794 0.000 2.428 371 C CB -0.460 26.820 27.740 -0.766 0.000 2.529 371 C HN 0.701 nan 8.230 nan 0.000 0.657 372 Y N -1.525 118.397 120.300 -0.630 0.000 2.656 372 Y HA 0.475 5.042 4.550 0.027 0.000 0.334 372 Y C -0.611 175.211 175.900 -0.130 0.000 1.179 372 Y CA -1.231 56.667 58.100 -0.337 0.000 1.050 372 Y CB 0.390 38.753 38.460 -0.162 0.000 1.308 372 Y HN 0.671 nan 8.280 nan 0.000 0.456 373 Q N 1.942 121.879 119.800 0.228 0.000 2.286 373 Q HA 0.157 4.513 4.340 0.027 0.000 0.290 373 Q C -0.556 175.540 176.000 0.160 0.000 1.049 373 Q CA 1.651 57.563 55.803 0.181 0.000 0.923 373 Q CB 0.132 28.994 28.738 0.207 0.000 1.183 373 Q HN 0.847 nan 8.270 nan 0.000 0.383 374 D N 1.094 121.521 120.400 0.046 0.000 2.704 374 D HA -0.248 4.408 4.640 0.027 0.000 0.186 374 D C -0.860 175.400 176.300 -0.067 0.000 0.957 374 D CA 0.948 54.971 54.000 0.037 0.000 1.011 374 D CB -1.571 39.308 40.800 0.132 0.000 1.064 374 D HN 0.629 nan 8.370 nan 0.000 0.453 375 Y N 2.003 121.986 120.300 -0.528 0.000 2.425 375 Y HA 0.362 4.929 4.550 0.029 0.000 0.331 375 Y C 0.281 175.974 175.900 -0.344 0.000 1.157 375 Y CA -0.104 57.569 58.100 -0.711 0.000 1.372 375 Y CB 0.770 38.437 38.460 -1.322 0.000 1.253 375 Y HN -0.219 nan 8.280 nan 0.000 0.536 376 S N 5.150 120.381 115.700 -0.783 0.000 2.452 376 S HA 0.362 4.848 4.470 0.027 0.000 0.284 376 S C -0.844 173.238 174.600 -0.864 0.000 1.171 376 S CA -0.785 57.046 58.200 -0.616 0.000 1.064 376 S CB 0.537 63.530 63.200 -0.346 0.000 0.967 376 S HN 0.493 nan 8.310 nan 0.000 0.484 377 V N 7.278 126.906 119.914 -0.478 0.000 2.353 377 V HA 0.281 4.417 4.120 0.027 0.000 0.264 377 V C -2.342 173.696 176.094 -0.093 0.000 1.049 377 V CA -1.774 60.368 62.300 -0.262 0.000 0.896 377 V CB 0.544 32.309 31.823 -0.095 0.000 1.025 377 V HN 0.601 nan 8.190 nan 0.000 0.475 378 P HA 0.342 nan 4.420 nan 0.000 0.297 378 P C 0.364 177.766 177.300 0.171 0.000 1.319 378 P CA -0.470 62.695 63.100 0.109 0.000 0.810 378 P CB 1.616 33.466 31.700 0.249 0.000 0.947 379 A N 3.215 126.109 122.820 0.123 0.000 2.248 379 A HA -0.159 4.177 4.320 0.027 0.000 0.210 379 A C 1.486 179.157 177.584 0.145 0.000 1.174 379 A CA 0.929 53.035 52.037 0.116 0.000 0.750 379 A CB -1.466 17.578 19.000 0.073 0.000 0.780 379 A HN 0.743 nan 8.150 nan 0.000 0.478 380 Y N -3.143 117.142 120.300 -0.025 0.000 2.448 380 Y HA 0.054 4.620 4.550 0.027 0.000 0.289 380 Y C 1.731 177.560 175.900 -0.119 0.000 1.114 380 Y CA 0.787 58.826 58.100 -0.102 0.000 1.235 380 Y CB -0.203 38.149 38.460 -0.180 0.000 1.045 380 Y HN 0.190 nan 8.280 nan 0.000 0.554 381 Y N 0.471 120.516 120.300 -0.424 0.000 2.301 381 Y HA 0.223 4.792 4.550 0.032 0.000 0.295 381 Y C 0.166 176.026 175.900 -0.068 0.000 1.119 381 Y CA 0.607 58.538 58.100 -0.282 0.000 1.162 381 Y CB 0.265 38.610 38.460 -0.192 0.000 1.046 381 Y HN 0.061 nan 8.280 nan 0.000 0.538 382 D N -2.271 118.229 120.400 0.167 0.000 2.683 382 D HA 0.236 4.892 4.640 0.027 0.000 0.246 382 D C -1.002 175.395 176.300 0.162 0.000 1.238 382 D CA -0.210 53.883 54.000 0.156 0.000 0.759 382 D CB 1.464 42.375 40.800 0.186 0.000 1.349 382 D HN -0.006 nan 8.370 nan 0.000 0.426 386 G N 1.550 110.453 108.800 0.172 0.000 2.466 386 G HA2 0.470 4.446 3.960 0.027 0.000 0.291 386 G HA3 0.470 4.446 3.960 0.027 0.000 0.291 386 G C -2.011 172.967 174.900 0.131 0.000 1.460 386 G CA -0.675 44.531 45.100 0.176 0.000 0.791 386 G HN -0.083 nan 8.290 nan 0.000 0.505 387 K N 0.127 120.595 120.400 0.113 0.000 2.235 387 K HA 0.537 4.873 4.320 0.027 0.000 0.266 387 K C -1.044 175.581 176.600 0.043 0.000 0.980 387 K CA -0.749 55.575 56.287 0.063 0.000 0.849 387 K CB 2.428 34.962 32.500 0.057 0.000 1.098 387 K HN 0.273 nan 8.250 nan 0.000 0.445 388 L N 4.345 125.570 121.223 0.004 0.000 2.264 388 L HA 0.356 4.712 4.340 0.027 0.000 0.289 388 L C -1.163 175.707 176.870 -0.000 0.000 1.044 388 L CA -0.441 54.401 54.840 0.003 0.000 0.807 388 L CB 1.378 43.424 42.059 -0.021 0.000 1.192 388 L HN 0.357 nan 8.230 nan 0.000 0.425 389 V N 5.797 125.727 119.914 0.025 0.000 2.588 389 V HA 0.756 4.892 4.120 0.027 0.000 0.304 389 V C -0.285 175.853 176.094 0.072 0.000 1.042 389 V CA -0.631 61.694 62.300 0.043 0.000 0.877 389 V CB 1.759 33.603 31.823 0.036 0.000 0.996 389 V HN 0.667 nan 8.190 nan 0.000 0.425 390 V N 0.856 120.830 119.914 0.100 0.000 3.074 390 V HA 0.866 5.002 4.120 0.027 0.000 0.314 390 V C -1.514 174.715 176.094 0.224 0.000 1.117 390 V CA -0.856 61.528 62.300 0.140 0.000 1.014 390 V CB 2.231 34.112 31.823 0.098 0.000 1.057 390 V HN 1.006 nan 8.190 nan 0.000 0.438 391 W N 2.038 123.364 121.300 0.043 0.000 3.022 391 W HA 0.877 5.554 4.660 0.028 0.000 0.335 391 W C -0.557 175.995 176.519 0.056 0.000 1.133 391 W CA 0.222 57.600 57.345 0.054 0.000 1.219 391 W CB 1.960 31.441 29.460 0.034 0.000 1.409 391 W HN 1.135 nan 8.180 nan 0.000 0.507 392 A N 3.065 125.413 122.820 -0.786 0.000 2.568 392 A HA 0.396 4.732 4.320 0.027 0.000 0.291 392 A C 0.211 176.984 177.584 -1.351 0.000 1.159 392 A CA -0.503 51.040 52.037 -0.823 0.000 0.679 392 A CB 1.341 20.163 19.000 -0.296 0.000 1.285 392 A HN 0.713 nan 8.150 nan 0.000 0.428 393 E N -0.172 119.586 120.200 -0.737 0.000 2.150 393 E HA -0.046 4.320 4.350 0.027 0.000 0.193 393 E C -0.217 176.190 176.600 -0.322 0.000 0.985 393 E CA 1.668 57.783 56.400 -0.475 0.000 0.814 393 E CB -0.058 29.541 29.700 -0.170 0.000 0.752 393 E HN 0.719 nan 8.360 nan 0.000 0.466 394 D N -2.405 117.827 120.400 -0.280 0.000 2.626 394 D HA 0.123 4.779 4.640 0.027 0.000 0.278 394 D C 0.339 176.479 176.300 -0.266 0.000 1.211 394 D CA -0.811 53.071 54.000 -0.196 0.000 0.903 394 D CB 0.610 41.326 40.800 -0.140 0.000 1.408 394 D HN -0.211 nan 8.370 nan 0.000 0.454 395 R N -0.337 119.923 120.500 -0.400 0.000 2.073 395 R HA -0.100 4.256 4.340 0.027 0.000 0.234 395 R C 1.179 177.269 176.300 -0.350 0.000 1.134 395 R CA 1.430 57.104 56.100 -0.710 0.000 0.952 395 R CB -0.302 29.493 30.300 -0.842 0.000 0.850 395 R HN 0.421 nan 8.270 nan 0.000 0.433 396 N N 0.824 119.384 118.700 -0.233 0.000 2.166 396 N HA -0.156 4.600 4.740 0.027 0.000 0.186 396 N C 1.437 176.883 175.510 -0.108 0.000 1.019 396 N CA 1.379 54.345 53.050 -0.140 0.000 0.856 396 N CB -0.090 38.334 38.487 -0.106 0.000 0.993 396 N HN 0.309 nan 8.380 nan 0.000 0.426 397 K N 0.675 121.000 120.400 -0.125 0.000 2.097 397 K HA 0.026 4.362 4.320 0.027 0.000 0.206 397 K C 2.044 178.589 176.600 -0.092 0.000 1.049 397 K CA 1.139 57.365 56.287 -0.102 0.000 0.933 397 K CB -0.073 32.354 32.500 -0.121 0.000 0.717 397 K HN 0.120 nan 8.250 nan 0.000 0.442 398 A N 1.372 124.119 122.820 -0.121 0.000 1.898 398 A HA -0.118 4.218 4.320 0.027 0.000 0.216 398 A C 2.093 179.675 177.584 -0.004 0.000 1.181 398 A CA 1.149 53.151 52.037 -0.058 0.000 0.620 398 A CB -0.514 18.476 19.000 -0.018 0.000 0.819 398 A HN 0.159 nan 8.150 nan 0.000 0.442 399 I N -0.195 120.368 120.570 -0.012 0.000 2.226 399 I HA -0.292 3.894 4.170 0.027 0.000 0.245 399 I C 2.960 179.086 176.117 0.014 0.000 1.100 399 I CA 1.069 62.394 61.300 0.042 0.000 1.374 399 I CB -0.310 37.728 38.000 0.064 0.000 1.057 399 I HN 0.363 nan 8.210 nan 0.000 0.413 400 A N 0.595 123.409 122.820 -0.009 0.000 1.902 400 A HA -0.136 4.200 4.320 0.027 0.000 0.217 400 A C 1.555 179.137 177.584 -0.003 0.000 1.181 400 A CA 1.057 53.089 52.037 -0.009 0.000 0.623 400 A CB -0.367 18.622 19.000 -0.018 0.000 0.818 400 A HN 0.278 nan 8.150 nan 0.000 0.443 404 V N 2.210 122.121 119.914 -0.004 0.000 2.332 404 V HA -0.212 3.924 4.120 0.027 0.000 0.248 404 V C 2.491 178.583 176.094 -0.004 0.000 1.055 404 V CA 2.487 64.785 62.300 -0.003 0.000 1.038 404 V CB -0.571 31.252 31.823 0.001 0.000 0.651 404 V HN 0.517 nan 8.190 nan 0.000 0.450 405 A N -0.472 122.348 122.820 -0.000 0.000 1.898 405 A HA -0.136 4.200 4.320 0.027 0.000 0.216 405 A C 2.213 179.791 177.584 -0.009 0.000 1.181 405 A CA 1.692 53.728 52.037 -0.002 0.000 0.620 405 A CB -0.525 18.479 19.000 0.006 0.000 0.819 405 A HN 0.490 nan 8.150 nan 0.000 0.442 406 L N -0.491 120.728 121.223 -0.008 0.000 2.042 406 L HA -0.218 4.138 4.340 0.027 0.000 0.210 406 L C 2.164 179.031 176.870 -0.006 0.000 1.076 406 L CA 1.523 56.361 54.840 -0.004 0.000 0.749 406 L CB -0.643 41.416 42.059 0.001 0.000 0.893 406 L HN 0.301 nan 8.230 nan 0.000 0.432 407 D N -0.074 120.320 120.400 -0.009 0.000 2.149 407 D HA -0.190 4.466 4.640 0.027 0.000 0.198 407 D C 2.156 178.446 176.300 -0.016 0.000 0.990 407 D CA 1.144 55.138 54.000 -0.011 0.000 0.839 407 D CB -0.018 40.775 40.800 -0.010 0.000 0.948 407 D HN 0.408 nan 8.370 nan 0.000 0.460 408 E N -0.097 120.091 120.200 -0.020 0.000 2.106 408 E HA -0.119 4.247 4.350 0.027 0.000 0.192 408 E C 0.846 177.416 176.600 -0.050 0.000 0.984 408 E CA -0.143 56.238 56.400 -0.031 0.000 0.806 408 E CB -0.033 29.649 29.700 -0.030 0.000 0.750 408 E HN 0.134 nan 8.360 nan 0.000 0.458 409 L N 2.303 123.496 121.223 -0.050 0.000 2.654 409 L HA -0.003 4.353 4.340 0.027 0.000 0.271 409 L C -0.721 176.108 176.870 -0.069 0.000 1.169 409 L CA 0.829 55.622 54.840 -0.078 0.000 0.947 409 L CB 0.003 42.037 42.059 -0.041 0.000 1.232 409 L HN -0.049 nan 8.230 nan 0.000 0.486 410 L N 7.548 128.705 121.223 -0.110 0.000 2.316 410 L HA 0.527 4.883 4.340 0.027 0.000 0.280 410 L C -0.487 176.354 176.870 -0.048 0.000 1.006 410 L CA -0.282 54.520 54.840 -0.063 0.000 0.836 410 L CB 1.111 43.137 42.059 -0.055 0.000 1.221 410 L HN 0.566 nan 8.230 nan 0.000 0.418 411 I N 2.067 122.647 120.570 0.017 0.000 2.499 411 I HA 0.425 4.611 4.170 0.027 0.000 0.288 411 I C -0.407 175.746 176.117 0.060 0.000 1.048 411 I CA -0.110 61.242 61.300 0.086 0.000 1.062 411 I CB 2.327 40.408 38.000 0.136 0.000 1.238 411 I HN 0.516 nan 8.210 nan 0.000 0.426 412 S N 2.730 118.469 115.700 0.064 0.000 2.599 412 S HA 0.813 5.299 4.470 0.027 0.000 0.294 412 S C 0.596 175.216 174.600 0.033 0.000 1.094 412 S CA 0.142 58.365 58.200 0.038 0.000 0.931 412 S CB 1.996 65.214 63.200 0.030 0.000 1.093 412 S HN 1.078 nan 8.310 nan 0.000 0.488 413 G N 0.709 109.518 108.800 0.016 0.000 2.284 413 G HA2 -0.171 3.805 3.960 0.027 0.000 0.216 413 G HA3 -0.171 3.805 3.960 0.027 0.000 0.216 413 G C -0.074 174.823 174.900 -0.005 0.000 1.009 413 G CA 0.117 45.218 45.100 0.003 0.000 0.625 413 G HN 1.074 nan 8.290 nan 0.000 0.501 414 I N -2.484 118.087 120.570 0.002 0.000 3.074 414 I HA 0.764 4.950 4.170 0.027 0.000 0.310 414 I C -0.347 175.772 176.117 0.003 0.000 1.153 414 I CA -1.570 59.728 61.300 -0.003 0.000 0.993 414 I CB 1.722 39.719 38.000 -0.006 0.000 1.237 414 I HN -0.083 nan 8.210 nan 0.000 0.443 415 K N 1.683 122.078 120.400 -0.007 0.000 2.154 415 K HA 0.555 4.891 4.320 0.027 0.000 0.264 415 K C -0.125 176.470 176.600 -0.008 0.000 1.008 415 K CA -0.319 55.959 56.287 -0.015 0.000 0.937 415 K CB 1.393 33.872 32.500 -0.035 0.000 1.002 415 K HN 0.869 nan 8.250 nan 0.000 0.469 416 T N -3.024 111.525 114.554 -0.008 0.000 2.838 416 T HA 0.186 4.552 4.350 0.027 0.000 0.292 416 T C 0.729 175.416 174.700 -0.022 0.000 1.113 416 T CA -0.822 61.283 62.100 0.008 0.000 1.008 416 T CB 1.406 70.309 68.868 0.057 0.000 1.259 416 T HN 0.580 nan 8.240 nan 0.000 0.520 417 T N -1.661 112.898 114.554 0.007 0.000 3.219 417 T HA 0.161 4.527 4.350 0.027 0.000 0.249 417 T C 1.500 176.304 174.700 0.173 0.000 1.099 417 T CA 0.134 62.230 62.100 -0.007 0.000 0.988 417 T CB -0.315 68.542 68.868 -0.019 0.000 0.999 417 T HN 0.776 nan 8.240 nan 0.000 0.550 418 K N 1.688 122.179 120.400 0.152 0.000 2.034 418 K HA -0.259 4.077 4.320 0.027 0.000 0.214 418 K C 1.349 178.012 176.600 0.104 0.000 1.051 418 K CA 2.281 58.658 56.287 0.150 0.000 0.931 418 K CB -0.352 32.196 32.500 0.079 0.000 0.715 418 K HN 0.205 nan 8.250 nan 0.000 0.446 419 D N -0.175 120.254 120.400 0.048 0.000 2.178 419 D HA -0.144 4.512 4.640 0.027 0.000 0.201 419 D C 1.602 177.900 176.300 -0.004 0.000 0.980 419 D CA 0.812 54.820 54.000 0.012 0.000 0.842 419 D CB -0.282 40.516 40.800 -0.002 0.000 0.948 419 D HN 0.300 nan 8.370 nan 0.000 0.472 420 F N 1.430 121.298 119.950 -0.137 0.000 2.102 420 F HA -0.226 4.316 4.527 0.026 0.000 0.298 420 F C 2.346 178.025 175.800 -0.201 0.000 1.105 420 F CA 1.623 59.508 58.000 -0.191 0.000 1.239 420 F CB -0.242 38.581 39.000 -0.294 0.000 0.991 420 F HN 0.049 nan 8.300 nan 0.000 0.474 421 H N 0.398 119.386 119.070 -0.137 0.000 2.389 421 H HA -0.074 4.499 4.556 0.027 0.000 0.299 421 H C 2.514 177.659 175.328 -0.306 0.000 1.081 421 H CA 1.788 57.662 56.048 -0.289 0.000 1.345 421 H CB -0.595 29.139 29.762 -0.047 0.000 1.393 421 H HN 0.353 nan 8.280 nan 0.000 0.520 422 L N 0.503 121.681 121.223 -0.075 0.000 2.012 422 L HA -0.134 4.222 4.340 0.027 0.000 0.210 422 L C 1.409 178.182 176.870 -0.160 0.000 1.073 422 L CA 0.514 55.298 54.840 -0.094 0.000 0.748 422 L CB -0.243 41.788 42.059 -0.047 0.000 0.891 422 L HN 0.054 nan 8.230 nan 0.000 0.431 427 N N 2.985 121.662 118.700 -0.039 0.000 2.408 427 N HA 0.104 4.860 4.740 0.027 0.000 0.257 427 N C -1.517 174.013 175.510 0.034 0.000 1.064 427 N CA -1.844 51.195 53.050 -0.017 0.000 0.952 427 N CB 1.248 39.691 38.487 -0.073 0.000 1.093 427 N HN -0.109 nan 8.380 nan 0.000 0.490 428 P HA -0.098 nan 4.420 nan 0.000 0.220 428 P C 0.289 177.613 177.300 0.041 0.000 1.148 428 P CA 1.001 64.122 63.100 0.035 0.000 0.803 428 P CB 0.554 32.274 31.700 0.034 0.000 0.782 429 D N -0.758 119.668 120.400 0.044 0.000 2.144 429 D HA -0.142 4.514 4.640 0.027 0.000 0.199 429 D C 1.783 178.110 176.300 0.044 0.000 0.984 429 D CA 0.818 54.843 54.000 0.041 0.000 0.834 429 D CB -0.907 39.911 40.800 0.030 0.000 0.955 429 D HN 0.148 nan 8.370 nan 0.000 0.465 430 F N 1.440 121.279 119.950 -0.186 0.000 2.113 430 F HA -0.086 4.457 4.527 0.026 0.000 0.297 430 F C 2.219 178.008 175.800 -0.019 0.000 1.103 430 F CA 0.957 58.827 58.000 -0.216 0.000 1.248 430 F CB -0.316 38.477 39.000 -0.345 0.000 0.999 430 F HN -0.171 nan 8.300 nan 0.000 0.475 431 I N 0.518 121.085 120.570 -0.006 0.000 2.208 431 I HA -0.344 3.842 4.170 0.027 0.000 0.245 431 I C 1.452 177.499 176.117 -0.117 0.000 1.097 431 I CA 1.386 62.637 61.300 -0.082 0.000 1.363 431 I CB -0.546 37.454 38.000 0.000 0.000 1.051 431 I HN 0.160 nan 8.210 nan 0.000 0.413 432 N N 0.818 119.484 118.700 -0.056 0.000 2.461 432 N HA -0.085 4.671 4.740 0.027 0.000 0.188 432 N C 0.352 175.824 175.510 -0.064 0.000 1.134 432 N CA 0.362 53.383 53.050 -0.048 0.000 0.878 432 N CB -0.350 38.132 38.487 -0.009 0.000 0.972 432 N HN 0.236 nan 8.380 nan 0.000 0.456 433 N N 0.592 119.251 118.700 -0.069 0.000 2.776 433 N HA -0.220 4.536 4.740 0.027 0.000 0.249 433 N C -0.937 174.460 175.510 -0.189 0.000 1.111 433 N CA 0.279 53.254 53.050 -0.125 0.000 0.711 433 N CB -1.655 36.723 38.487 -0.182 0.000 1.065 433 N HN 0.231 nan 8.380 nan 0.000 0.556 434 N N 0.997 119.694 118.700 -0.006 0.000 3.112 434 N HA 0.342 5.098 4.740 0.027 0.000 0.270 434 N C -1.124 174.458 175.510 0.119 0.000 1.385 434 N CA -0.288 52.767 53.050 0.009 0.000 0.986 434 N CB -0.092 38.435 38.487 0.067 0.000 1.261 434 N HN 0.422 nan 8.380 nan 0.000 0.495 435 Y N -1.305 118.976 120.300 -0.031 0.000 2.853 435 Y HA 0.706 5.272 4.550 0.026 0.000 0.326 435 Y C -1.223 174.733 175.900 0.094 0.000 1.384 435 Y CA -1.311 56.790 58.100 0.001 0.000 1.077 435 Y CB 0.753 39.006 38.460 -0.345 0.000 1.395 435 Y HN 0.191 nan 8.280 nan 0.000 0.451 436 D N -3.078 117.533 120.400 0.351 0.000 2.792 436 D HA 0.242 4.898 4.640 0.027 0.000 0.335 436 D C 0.191 176.688 176.300 0.329 0.000 1.353 436 D CA -0.287 53.853 54.000 0.233 0.000 0.839 436 D CB 0.878 41.774 40.800 0.161 0.000 1.396 436 D HN 0.677 nan 8.370 nan 0.000 0.479 437 T N -2.652 112.052 114.554 0.250 0.000 2.977 437 T HA -0.089 4.277 4.350 0.027 0.000 0.271 437 T C 0.679 175.529 174.700 0.250 0.000 1.105 437 T CA 1.328 63.579 62.100 0.252 0.000 1.116 437 T CB -0.790 68.219 68.868 0.234 0.000 0.878 437 T HN 0.471 nan 8.240 nan 0.000 0.509 438 N N -0.539 118.313 118.700 0.254 0.000 2.236 438 N HA 0.219 4.975 4.740 0.027 0.000 0.196 438 N C 0.931 176.589 175.510 0.247 0.000 1.114 438 N CA -0.305 52.879 53.050 0.223 0.000 0.859 438 N CB -0.131 38.479 38.487 0.204 0.000 0.982 438 N HN 0.364 nan 8.380 nan 0.000 0.493 439 Y N 1.756 122.185 120.300 0.214 0.000 2.114 439 Y HA -0.208 4.358 4.550 0.027 0.000 0.282 439 Y C 1.707 177.780 175.900 0.289 0.000 1.165 439 Y CA 1.578 59.846 58.100 0.281 0.000 1.148 439 Y CB -0.108 38.523 38.460 0.285 0.000 0.972 439 Y HN 0.050 nan 8.280 nan 0.000 0.504 440 L N -0.509 120.919 121.223 0.342 0.000 2.141 440 L HA -0.196 4.160 4.340 0.027 0.000 0.209 440 L C 2.734 179.649 176.870 0.075 0.000 1.094 440 L CA 0.958 55.926 54.840 0.213 0.000 0.763 440 L CB -0.863 41.300 42.059 0.173 0.000 0.908 440 L HN 0.361 nan 8.230 nan 0.000 0.437 441 A N 1.019 123.867 122.820 0.047 0.000 2.019 441 A HA -0.189 4.147 4.320 0.027 0.000 0.219 441 A C 2.216 179.775 177.584 -0.041 0.000 1.164 441 A CA 1.506 53.542 52.037 -0.003 0.000 0.644 441 A CB -0.467 18.536 19.000 0.005 0.000 0.805 441 A HN 0.571 nan 8.150 nan 0.000 0.449 442 R N -1.579 118.872 120.500 -0.082 0.000 2.334 442 R HA 0.206 4.562 4.340 0.027 0.000 0.220 442 R C -0.058 175.923 176.300 -0.532 0.000 0.917 442 R CA -0.041 55.910 56.100 -0.248 0.000 1.073 442 R CB -0.148 29.998 30.300 -0.255 0.000 1.056 442 R HN 0.544 nan 8.270 nan 0.000 0.506 443 H N 0.000 118.958 119.070 -0.187 0.000 2.539 443 H HA 0.000 4.572 4.556 0.027 0.000 0.296 443 H CA 0.000 55.948 56.048 -0.167 0.000 1.023 443 H CB 0.000 29.567 29.762 -0.324 0.000 1.292 443 H HN 0.000 nan 8.280 nan 0.000 0.496