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 1oxs_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVRIIVKNVS KVFKKGKVVA LDNVNINIEN GERFGILGPS GAGKTTFMRI DATA SEQUENCE IAGLDVPSTG ELYFDDRLVA SNGKLIVPPE DRKIGMVFQT WALYPNLTAF DATA SEQUENCE ENIAFPLTNM KMSKEEIRKR VEEVAKILDI HHVLNHFPRE LSGGQQQRVA DATA SEQUENCE LARALVKDPS LLLLDEPFSN LDARMRDSAR ALVKEVQSRL GVTLLVVSHD DATA SEQUENCE PADIFAIADR VGVLVKGKLV QVGKPEDLYD NPVSIQVASL IGEINELEGK DATA SEQUENCE VTNEGVVIGS LRFPVSVSSD RAIIGIRPED VKLSKDVIKD DSWILVGKGK DATA SEQUENCE VKVIGYQGGL FRITITPLDS EEEIFTYSDH PIHSGEEVLV YVRKDKIKVF DATA SEQUENCE EK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 V N 1.339 121.229 119.914 -0.040 0.000 2.808 2 V HA 0.620 4.722 4.120 -0.030 0.000 0.308 2 V C -1.117 174.907 176.094 -0.116 0.000 1.099 2 V CA -0.532 61.727 62.300 -0.069 0.000 0.920 2 V CB 3.109 34.875 31.823 -0.094 0.000 1.014 2 V HN 0.415 nan 8.190 nan 0.000 0.425 3 R N 5.213 125.659 120.500 -0.091 0.000 2.349 3 R HA 0.672 4.994 4.340 -0.030 0.000 0.299 3 R C -1.068 175.142 176.300 -0.149 0.000 1.027 3 R CA -0.431 55.611 56.100 -0.098 0.000 0.958 3 R CB 1.045 31.317 30.300 -0.046 0.000 1.047 3 R HN 0.754 nan 8.270 nan 0.000 0.468 4 I N 6.052 126.515 120.570 -0.178 0.000 2.389 4 I HA 0.314 4.466 4.170 -0.030 0.000 0.288 4 I C -0.353 175.729 176.117 -0.059 0.000 0.999 4 I CA -0.618 60.571 61.300 -0.186 0.000 1.129 4 I CB 1.837 39.652 38.000 -0.308 0.000 1.288 4 I HN 0.498 nan 8.210 nan 0.000 0.444 5 I N 6.895 127.501 120.570 0.060 0.000 2.355 5 I HA 0.309 4.461 4.170 -0.030 0.000 0.288 5 I C -0.513 175.698 176.117 0.158 0.000 0.999 5 I CA -0.778 60.575 61.300 0.088 0.000 1.163 5 I CB 1.765 39.817 38.000 0.087 0.000 1.316 5 I HN 0.203 nan 8.210 nan 0.000 0.454 6 V N 6.486 126.460 119.914 0.100 0.000 2.333 6 V HA 0.296 4.398 4.120 -0.030 0.000 0.274 6 V C -0.029 176.135 176.094 0.116 0.000 1.028 6 V CA -0.610 61.762 62.300 0.120 0.000 0.851 6 V CB 1.259 33.173 31.823 0.151 0.000 1.000 6 V HN 0.541 nan 8.190 nan 0.000 0.456 7 K N 4.694 125.175 120.400 0.135 0.000 2.425 7 K HA 0.423 4.725 4.320 -0.030 0.000 0.259 7 K C 0.418 177.069 176.600 0.085 0.000 0.978 7 K CA -0.195 56.162 56.287 0.116 0.000 0.883 7 K CB 0.235 32.840 32.500 0.176 0.000 1.110 7 K HN 0.538 nan 8.250 nan 0.000 0.436 8 N N 1.834 120.572 118.700 0.064 0.000 2.714 8 N HA -0.172 4.550 4.740 -0.030 0.000 0.252 8 N C -0.938 174.598 175.510 0.043 0.000 1.014 8 N CA 0.788 53.867 53.050 0.047 0.000 0.735 8 N CB -1.165 37.344 38.487 0.038 0.000 0.924 8 N HN 0.269 nan 8.380 nan 0.000 0.540 9 V N 0.637 120.586 119.914 0.060 0.000 2.455 9 V HA 0.253 4.355 4.120 -0.030 0.000 0.273 9 V C 0.753 176.874 176.094 0.045 0.000 1.045 9 V CA 0.054 62.385 62.300 0.053 0.000 0.976 9 V CB 1.588 33.459 31.823 0.081 0.000 0.993 9 V HN 0.269 nan 8.190 nan 0.000 0.475 10 S N 4.126 119.833 115.700 0.011 0.000 2.568 10 S HA 0.800 5.252 4.470 -0.030 0.000 0.293 10 S C -0.739 173.832 174.600 -0.048 0.000 1.089 10 S CA -0.878 57.318 58.200 -0.006 0.000 0.945 10 S CB 2.062 65.252 63.200 -0.016 0.000 1.077 10 S HN 0.685 nan 8.310 nan 0.000 0.485 11 K N 1.709 122.062 120.400 -0.078 0.000 2.535 11 K HA 0.631 4.933 4.320 -0.030 0.000 0.250 11 K C -1.250 175.186 176.600 -0.273 0.000 0.948 11 K CA -0.670 55.499 56.287 -0.197 0.000 0.796 11 K CB 1.257 33.640 32.500 -0.195 0.000 1.216 11 K HN 0.505 nan 8.250 nan 0.000 0.432 12 V N 0.481 120.168 119.914 -0.378 0.000 2.960 12 V HA 0.792 4.894 4.120 -0.030 0.000 0.315 12 V C -0.907 174.826 176.094 -0.601 0.000 1.087 12 V CA -0.666 61.440 62.300 -0.322 0.000 0.982 12 V CB 1.335 33.074 31.823 -0.140 0.000 1.039 12 V HN 0.637 nan 8.190 nan 0.000 0.437 13 F N -0.413 119.537 119.950 0.001 0.000 2.664 13 F HA 0.676 5.184 4.527 -0.032 0.000 0.329 13 F C 0.656 176.455 175.800 -0.002 0.000 1.090 13 F CA -1.188 56.811 58.000 -0.001 0.000 0.978 13 F CB 1.776 40.775 39.000 -0.002 0.000 1.378 13 F HN 0.612 nan 8.300 nan 0.000 0.495 14 K N 0.847 121.378 120.400 0.220 0.000 3.077 14 K HA -0.264 4.038 4.320 -0.030 0.000 0.264 14 K C -0.242 176.399 176.600 0.067 0.000 1.008 14 K CA 1.021 57.375 56.287 0.112 0.000 0.740 14 K CB -1.266 31.290 32.500 0.093 0.000 1.273 14 K HN 0.669 nan 8.250 nan 0.000 0.477 15 K N -2.714 117.717 120.400 0.053 0.000 3.209 15 K HA -0.284 4.018 4.320 -0.030 0.000 0.289 15 K C 0.788 177.395 176.600 0.011 0.000 1.191 15 K CA 0.805 57.105 56.287 0.023 0.000 0.851 15 K CB -1.770 30.742 32.500 0.020 0.000 1.242 15 K HN 0.913 nan 8.250 nan 0.000 0.480 16 G N 0.232 109.039 108.800 0.012 0.000 2.231 16 G HA2 -0.329 3.613 3.960 -0.030 0.000 0.206 16 G HA3 -0.329 3.613 3.960 -0.030 0.000 0.206 16 G C 0.608 175.519 174.900 0.018 0.000 0.996 16 G CA 0.582 45.683 45.100 0.001 0.000 0.645 16 G HN 0.291 nan 8.290 nan 0.000 0.498 17 K N 0.311 120.731 120.400 0.033 0.000 2.148 17 K HA 0.255 4.557 4.320 -0.030 0.000 0.204 17 K C 0.645 177.273 176.600 0.047 0.000 1.050 17 K CA 1.424 57.732 56.287 0.035 0.000 0.942 17 K CB -0.005 32.516 32.500 0.035 0.000 0.724 17 K HN 0.250 nan 8.250 nan 0.000 0.446 18 V N 2.228 122.188 119.914 0.076 0.000 2.347 18 V HA 0.183 4.285 4.120 -0.030 0.000 0.280 18 V C -0.707 175.446 176.094 0.098 0.000 1.021 18 V CA -0.783 61.579 62.300 0.104 0.000 0.847 18 V CB 1.609 33.531 31.823 0.165 0.000 0.990 18 V HN -0.109 nan 8.190 nan 0.000 0.444 19 V N 5.466 125.421 119.914 0.067 0.000 2.277 19 V HA 0.345 4.447 4.120 -0.030 0.000 0.269 19 V C 1.098 177.232 176.094 0.066 0.000 1.036 19 V CA 0.341 62.664 62.300 0.039 0.000 0.821 19 V CB 0.804 32.637 31.823 0.018 0.000 1.052 19 V HN 0.997 nan 8.190 nan 0.000 0.462 20 A N 5.749 128.625 122.820 0.093 0.000 1.929 20 A HA 0.279 4.580 4.320 -0.030 0.000 0.216 20 A C 0.757 178.397 177.584 0.093 0.000 1.176 20 A CA 1.041 53.165 52.037 0.145 0.000 0.628 20 A CB 0.077 19.257 19.000 0.301 0.000 0.816 20 A HN 0.600 nan 8.150 nan 0.000 0.444 21 L N -0.450 120.807 121.223 0.057 0.000 2.408 21 L HA 0.439 4.761 4.340 -0.030 0.000 0.268 21 L C -1.619 175.268 176.870 0.029 0.000 0.986 21 L CA -0.751 54.123 54.840 0.057 0.000 0.820 21 L CB 2.271 44.388 42.059 0.097 0.000 1.303 21 L HN 0.060 nan 8.230 nan 0.000 0.411 22 D N 2.842 123.258 120.400 0.027 0.000 2.420 22 D HA 0.193 4.815 4.640 -0.030 0.000 0.255 22 D C -0.197 176.115 176.300 0.020 0.000 1.185 22 D CA -0.372 53.638 54.000 0.017 0.000 0.904 22 D CB 0.609 41.417 40.800 0.012 0.000 1.102 22 D HN 0.549 nan 8.370 nan 0.000 0.534 23 N N 2.036 120.750 118.700 0.023 0.000 2.696 23 N HA -0.173 4.549 4.740 -0.030 0.000 0.256 23 N C -0.954 174.577 175.510 0.035 0.000 1.031 23 N CA 0.484 53.550 53.050 0.027 0.000 0.730 23 N CB -0.423 38.076 38.487 0.019 0.000 0.894 23 N HN 0.161 nan 8.380 nan 0.000 0.544 24 V N 1.137 121.083 119.914 0.053 0.000 2.555 24 V HA 0.235 4.337 4.120 -0.030 0.000 0.286 24 V C 0.504 176.641 176.094 0.073 0.000 1.044 24 V CA -0.176 62.160 62.300 0.061 0.000 1.026 24 V CB 1.301 33.181 31.823 0.095 0.000 0.981 24 V HN 0.354 nan 8.190 nan 0.000 0.480 25 N N 5.704 124.435 118.700 0.052 0.000 2.461 25 N HA 0.651 5.373 4.740 -0.030 0.000 0.284 25 N C -1.164 174.364 175.510 0.030 0.000 1.049 25 N CA -0.284 52.794 53.050 0.047 0.000 0.889 25 N CB 2.453 40.960 38.487 0.034 0.000 1.365 25 N HN 0.514 nan 8.380 nan 0.000 0.499 26 I N 1.213 121.795 120.570 0.020 0.000 2.752 26 I HA 0.314 4.466 4.170 -0.030 0.000 0.295 26 I C -0.955 175.123 176.117 -0.065 0.000 1.219 26 I CA -0.893 60.381 61.300 -0.044 0.000 1.030 26 I CB 2.353 40.274 38.000 -0.132 0.000 1.259 26 I HN 0.155 nan 8.210 nan 0.000 0.423 27 N N 6.164 124.813 118.700 -0.086 0.000 2.479 27 N HA 0.543 5.265 4.740 -0.030 0.000 0.261 27 N C -0.979 174.451 175.510 -0.133 0.000 0.979 27 N CA -0.331 52.669 53.050 -0.083 0.000 0.930 27 N CB 2.174 40.634 38.487 -0.046 0.000 1.172 27 N HN 0.481 nan 8.380 nan 0.000 0.499 28 I N 1.669 122.130 120.570 -0.182 0.000 2.315 28 I HA 0.137 4.289 4.170 -0.030 0.000 0.291 28 I C 0.666 176.721 176.117 -0.104 0.000 1.006 28 I CA -0.622 60.559 61.300 -0.198 0.000 1.265 28 I CB 0.957 38.783 38.000 -0.290 0.000 1.387 28 I HN 0.120 nan 8.210 nan 0.000 0.475 29 E N 4.715 124.885 120.200 -0.049 0.000 2.349 29 E HA 0.084 4.416 4.350 -0.030 0.000 0.262 29 E C -0.318 176.264 176.600 -0.031 0.000 1.088 29 E CA -0.459 55.923 56.400 -0.030 0.000 0.899 29 E CB 0.668 30.365 29.700 -0.005 0.000 1.044 29 E HN 0.530 nan 8.360 nan 0.000 0.420 30 N N -0.151 118.532 118.700 -0.028 0.000 2.447 30 N HA 0.050 4.772 4.740 -0.030 0.000 0.263 30 N C 0.818 176.323 175.510 -0.008 0.000 1.226 30 N CA 0.795 53.830 53.050 -0.026 0.000 0.906 30 N CB 0.115 38.592 38.487 -0.017 0.000 1.060 30 N HN 0.610 nan 8.380 nan 0.000 0.468 31 G N 1.916 110.713 108.800 -0.005 0.000 2.162 31 G HA2 -0.331 3.611 3.960 -0.030 0.000 0.260 31 G HA3 -0.331 3.611 3.960 -0.030 0.000 0.260 31 G C 0.006 174.921 174.900 0.025 0.000 0.976 31 G CA 0.390 45.497 45.100 0.011 0.000 0.655 31 G HN 0.739 nan 8.290 nan 0.000 0.533 32 E N 0.256 120.474 120.200 0.030 0.000 2.366 32 E HA 0.493 4.825 4.350 -0.030 0.000 0.266 32 E C 0.476 177.128 176.600 0.087 0.000 1.051 32 E CA -0.728 55.709 56.400 0.062 0.000 0.884 32 E CB 0.352 30.099 29.700 0.078 0.000 1.006 32 E HN 0.379 nan 8.360 nan 0.000 0.417 33 R N 3.699 124.256 120.500 0.095 0.000 2.215 33 R HA 0.278 4.600 4.340 -0.030 0.000 0.337 33 R C -1.071 175.312 176.300 0.138 0.000 1.010 33 R CA -0.399 55.762 56.100 0.101 0.000 0.871 33 R CB 0.571 30.907 30.300 0.060 0.000 1.134 33 R HN 0.369 nan 8.270 nan 0.000 0.477 34 F N 1.203 121.161 119.950 0.014 0.000 2.495 34 F HA 0.652 5.161 4.527 -0.030 0.000 0.327 34 F C 0.088 175.896 175.800 0.014 0.000 1.103 34 F CA -0.397 57.609 58.000 0.009 0.000 0.949 34 F CB 1.886 40.900 39.000 0.022 0.000 1.142 34 F HN 0.502 nan 8.300 nan 0.000 0.457 35 G N 5.592 114.112 108.800 -0.467 0.000 2.498 35 G HA2 0.663 4.605 3.960 -0.030 0.000 0.312 35 G HA3 0.663 4.605 3.960 -0.030 0.000 0.312 35 G C -1.812 172.899 174.900 -0.314 0.000 1.230 35 G CA -0.722 44.232 45.100 -0.243 0.000 0.968 35 G HN 0.505 nan 8.290 nan 0.000 0.481 36 I N 0.983 121.498 120.570 -0.092 0.000 2.498 36 I HA 0.457 4.609 4.170 -0.030 0.000 0.290 36 I C -0.476 175.599 176.117 -0.070 0.000 1.032 36 I CA -0.392 60.855 61.300 -0.089 0.000 1.073 36 I CB 1.605 39.577 38.000 -0.046 0.000 1.251 36 I HN 0.234 nan 8.210 nan 0.000 0.426 37 L N 4.204 125.378 121.223 -0.083 0.000 2.303 37 L HA 0.996 5.318 4.340 -0.030 0.000 0.266 37 L C 0.197 177.050 176.870 -0.029 0.000 1.011 37 L CA -0.486 54.328 54.840 -0.043 0.000 0.818 37 L CB 2.424 44.455 42.059 -0.048 0.000 1.326 37 L HN 0.796 nan 8.230 nan 0.000 0.435 38 G N 0.277 109.077 108.800 0.000 0.000 2.340 38 G HA2 0.230 4.172 3.960 -0.030 0.000 0.300 38 G HA3 0.230 4.172 3.960 -0.030 0.000 0.300 38 G C -2.893 172.019 174.900 0.021 0.000 1.488 38 G CA -0.568 44.532 45.100 0.000 0.000 0.878 38 G HN 0.320 nan 8.290 nan 0.000 0.618 39 P HA 0.118 nan 4.420 nan 0.000 0.229 39 P C 0.870 178.181 177.300 0.018 0.000 1.160 39 P CA 0.833 63.945 63.100 0.021 0.000 0.777 39 P CB 0.491 32.197 31.700 0.010 0.000 0.814 40 S N -0.365 115.345 115.700 0.016 0.000 2.466 40 S HA 0.439 4.891 4.470 -0.030 0.000 0.313 40 S C 1.603 176.212 174.600 0.016 0.000 1.078 40 S CA -0.453 57.755 58.200 0.014 0.000 1.115 40 S CB -0.279 62.932 63.200 0.019 0.000 1.006 40 S HN 0.100 nan 8.310 nan 0.000 0.487 41 G N 3.789 112.592 108.800 0.007 0.000 2.440 41 G HA2 -0.176 3.766 3.960 -0.030 0.000 0.218 41 G HA3 -0.176 3.766 3.960 -0.030 0.000 0.218 41 G C 1.554 176.452 174.900 -0.004 0.000 1.154 41 G CA 0.903 46.005 45.100 0.002 0.000 0.767 41 G HN 0.836 nan 8.290 nan 0.000 0.552 42 A N 0.876 123.689 122.820 -0.011 0.000 1.877 42 A HA 0.150 4.452 4.320 -0.030 0.000 0.216 42 A C 2.735 180.335 177.584 0.028 0.000 1.186 42 A CA 2.166 54.192 52.037 -0.019 0.000 0.620 42 A CB -1.140 17.832 19.000 -0.046 0.000 0.822 42 A HN 0.544 nan 8.150 nan 0.000 0.443 43 G N -0.229 108.603 108.800 0.054 0.000 2.421 43 G HA2 -0.233 3.709 3.960 -0.030 0.000 0.216 43 G HA3 -0.233 3.709 3.960 -0.030 0.000 0.216 43 G C 1.655 176.621 174.900 0.109 0.000 1.171 43 G CA 1.092 46.249 45.100 0.096 0.000 0.775 43 G HN 0.591 nan 8.290 nan 0.000 0.543 44 K N -0.189 120.254 120.400 0.072 0.000 2.063 44 K HA -0.076 4.226 4.320 -0.030 0.000 0.208 44 K C 2.672 179.337 176.600 0.109 0.000 1.048 44 K CA 1.597 57.938 56.287 0.090 0.000 0.928 44 K CB -0.398 32.131 32.500 0.049 0.000 0.713 44 K HN 0.187 nan 8.250 nan 0.000 0.442 45 T N 0.717 115.292 114.554 0.036 0.000 2.821 45 T HA -0.096 4.236 4.350 -0.030 0.000 0.267 45 T C 1.883 176.587 174.700 0.006 0.000 1.046 45 T CA 1.525 63.603 62.100 -0.036 0.000 1.139 45 T CB -0.234 68.583 68.868 -0.084 0.000 0.871 45 T HN 0.275 nan 8.240 nan 0.000 0.454 46 T N 1.729 116.335 114.554 0.086 0.000 2.684 46 T HA -0.074 4.258 4.350 -0.030 0.000 0.267 46 T C 1.521 176.302 174.700 0.135 0.000 1.036 46 T CA 1.104 63.289 62.100 0.142 0.000 1.148 46 T CB -0.509 68.501 68.868 0.237 0.000 0.863 46 T HN 0.383 nan 8.240 nan 0.000 0.436 47 F N 1.241 121.210 119.950 0.032 0.000 2.095 47 F HA -0.100 4.411 4.527 -0.026 0.000 0.298 47 F C 2.346 178.163 175.800 0.028 0.000 1.104 47 F CA 1.492 59.511 58.000 0.032 0.000 1.232 47 F CB -0.364 38.660 39.000 0.040 0.000 0.987 47 F HN 0.038 nan 8.300 nan 0.000 0.475 48 M N 0.249 119.894 119.600 0.074 0.000 2.175 48 M HA -0.135 4.327 4.480 -0.030 0.000 0.264 48 M C 2.210 178.467 176.300 -0.072 0.000 1.063 48 M CA 1.647 56.926 55.300 -0.034 0.000 1.119 48 M CB -0.250 32.319 32.600 -0.052 0.000 1.377 48 M HN 0.010 nan 8.290 nan 0.000 0.415 49 R N -0.364 120.089 120.500 -0.077 0.000 2.115 49 R HA -0.021 4.301 4.340 -0.030 0.000 0.230 49 R C 2.086 178.364 176.300 -0.037 0.000 1.111 49 R CA 1.503 57.582 56.100 -0.034 0.000 0.976 49 R CB -0.487 29.799 30.300 -0.024 0.000 0.870 49 R HN 0.426 nan 8.270 nan 0.000 0.445 50 I N 0.676 121.194 120.570 -0.086 0.000 2.252 50 I HA -0.268 3.884 4.170 -0.030 0.000 0.245 50 I C 1.966 178.005 176.117 -0.130 0.000 1.102 50 I CA 0.970 62.199 61.300 -0.118 0.000 1.385 50 I CB -0.183 37.730 38.000 -0.144 0.000 1.064 50 I HN 0.103 nan 8.210 nan 0.000 0.414 51 I N 1.106 121.557 120.570 -0.197 0.000 2.286 51 I HA -0.241 3.911 4.170 -0.030 0.000 0.248 51 I C 2.787 178.964 176.117 0.101 0.000 1.115 51 I CA 1.599 62.867 61.300 -0.053 0.000 1.392 51 I CB -1.623 36.284 38.000 -0.155 0.000 1.065 51 I HN 0.173 nan 8.210 nan 0.000 0.418 52 A N 0.018 122.881 122.820 0.072 0.000 2.014 52 A HA 0.164 4.466 4.320 -0.030 0.000 0.218 52 A C 2.039 179.622 177.584 -0.001 0.000 1.163 52 A CA 1.466 53.560 52.037 0.095 0.000 0.652 52 A CB -0.682 18.422 19.000 0.173 0.000 0.808 52 A HN 0.592 nan 8.150 nan 0.000 0.449 53 G N -1.790 106.986 108.800 -0.040 0.000 2.141 53 G HA2 -0.213 3.728 3.960 -0.030 0.000 0.231 53 G HA3 -0.213 3.728 3.960 -0.030 0.000 0.231 53 G C 0.659 175.524 174.900 -0.059 0.000 0.984 53 G CA 0.365 45.414 45.100 -0.084 0.000 0.660 53 G HN 0.431 nan 8.290 nan 0.000 0.525 54 L N -0.538 120.668 121.223 -0.028 0.000 2.418 54 L HA 0.325 4.647 4.340 -0.030 0.000 0.218 54 L C 1.004 177.867 176.870 -0.012 0.000 1.125 54 L CA 0.845 55.673 54.840 -0.019 0.000 0.835 54 L CB 0.058 42.121 42.059 0.007 0.000 0.953 54 L HN 0.264 nan 8.230 nan 0.000 0.454 55 D N -1.350 119.040 120.400 -0.017 0.000 2.610 55 D HA 0.508 5.130 4.640 -0.030 0.000 0.271 55 D C -1.176 175.099 176.300 -0.043 0.000 1.174 55 D CA -0.257 53.737 54.000 -0.010 0.000 0.949 55 D CB 2.832 43.650 40.800 0.031 0.000 1.430 55 D HN -0.223 nan 8.370 nan 0.000 0.467 56 V N -1.824 118.059 119.914 -0.052 0.000 3.001 56 V HA 0.786 4.888 4.120 -0.030 0.000 0.314 56 V C -2.761 173.284 176.094 -0.082 0.000 1.099 56 V CA -2.271 59.985 62.300 -0.074 0.000 0.989 56 V CB 1.559 33.336 31.823 -0.076 0.000 1.040 56 V HN 0.379 nan 8.190 nan 0.000 0.434 57 P HA 0.304 nan 4.420 nan 0.000 0.268 57 P C 0.634 177.882 177.300 -0.087 0.000 1.205 57 P CA 0.169 63.224 63.100 -0.076 0.000 0.771 57 P CB 0.986 32.652 31.700 -0.057 0.000 0.858 58 S N 0.338 115.974 115.700 -0.105 0.000 2.355 58 S HA -0.028 4.424 4.470 -0.030 0.000 0.222 58 S C 0.943 175.503 174.600 -0.067 0.000 1.031 58 S CA 1.479 59.618 58.200 -0.101 0.000 0.993 58 S CB -0.515 62.608 63.200 -0.127 0.000 0.859 58 S HN 0.760 nan 8.310 nan 0.000 0.453 59 T N -1.613 112.910 114.554 -0.053 0.000 2.903 59 T HA 0.691 5.023 4.350 -0.030 0.000 0.299 59 T C -0.069 174.618 174.700 -0.021 0.000 1.093 59 T CA -0.237 61.843 62.100 -0.034 0.000 1.002 59 T CB 1.856 70.709 68.868 -0.025 0.000 1.127 59 T HN 0.741 nan 8.240 nan 0.000 0.488 60 G N 1.254 110.048 108.800 -0.011 0.000 2.592 60 G HA2 0.288 4.230 3.960 -0.030 0.000 0.684 60 G HA3 0.288 4.230 3.960 -0.030 0.000 0.684 60 G C -1.508 173.383 174.900 -0.014 0.000 1.291 60 G CA -0.651 44.452 45.100 0.006 0.000 0.891 60 G HN 0.974 nan 8.290 nan 0.000 0.544 61 E N -1.438 118.766 120.200 0.007 0.000 2.343 61 E HA 0.760 5.092 4.350 -0.030 0.000 0.270 61 E C -0.921 175.645 176.600 -0.057 0.000 0.895 61 E CA -0.828 55.531 56.400 -0.068 0.000 0.767 61 E CB 2.523 32.207 29.700 -0.026 0.000 1.248 61 E HN 0.892 nan 8.360 nan 0.000 0.440 62 L N 2.135 123.228 121.223 -0.217 0.000 2.409 62 L HA 0.540 4.862 4.340 -0.030 0.000 0.272 62 L C -1.991 174.738 176.870 -0.236 0.000 0.980 62 L CA -0.468 54.319 54.840 -0.087 0.000 0.826 62 L CB 0.777 42.804 42.059 -0.054 0.000 1.268 62 L HN 0.521 nan 8.230 nan 0.000 0.407 63 Y N 4.571 124.949 120.300 0.131 0.000 2.409 63 Y HA 0.622 5.155 4.550 -0.028 0.000 0.343 63 Y C -0.831 175.277 175.900 0.345 0.000 0.973 63 Y CA -0.513 57.686 58.100 0.165 0.000 1.064 63 Y CB 1.830 40.340 38.460 0.083 0.000 1.207 63 Y HN 0.356 nan 8.280 nan 0.000 0.452 64 F N 3.387 123.399 119.950 0.103 0.000 2.402 64 F HA 0.321 4.834 4.527 -0.024 0.000 0.355 64 F C 0.496 176.337 175.800 0.068 0.000 1.123 64 F CA -1.153 56.880 58.000 0.056 0.000 1.021 64 F CB 0.505 39.515 39.000 0.016 0.000 1.160 64 F HN 0.644 nan 8.300 nan 0.000 0.451 65 D N 1.119 121.614 120.400 0.159 0.000 3.608 65 D HA -0.318 4.304 4.640 -0.030 0.000 0.152 65 D C 0.517 176.891 176.300 0.123 0.000 0.971 65 D CA 1.568 55.628 54.000 0.100 0.000 1.072 65 D CB -0.368 40.484 40.800 0.086 0.000 0.507 65 D HN 0.474 nan 8.370 nan 0.000 0.520 66 D N 0.924 121.389 120.400 0.109 0.000 2.340 66 D HA 0.113 4.735 4.640 -0.030 0.000 0.217 66 D C 0.066 176.497 176.300 0.218 0.000 1.081 66 D CA 0.157 54.220 54.000 0.104 0.000 0.842 66 D CB 0.153 40.979 40.800 0.044 0.000 0.934 66 D HN 0.137 nan 8.370 nan 0.000 0.511 67 R N 0.817 121.453 120.500 0.226 0.000 2.234 67 R HA 0.292 4.614 4.340 -0.030 0.000 0.324 67 R C -0.307 176.075 176.300 0.136 0.000 1.054 67 R CA -0.856 55.341 56.100 0.162 0.000 0.912 67 R CB 1.218 31.571 30.300 0.088 0.000 1.030 67 R HN -0.029 nan 8.270 nan 0.000 0.455 68 L N 5.445 126.681 121.223 0.022 0.000 2.385 68 L HA 0.015 4.337 4.340 -0.030 0.000 0.281 68 L C 0.921 177.637 176.870 -0.256 0.000 1.106 68 L CA 0.295 54.945 54.840 -0.316 0.000 0.856 68 L CB 1.210 43.094 42.059 -0.290 0.000 1.186 68 L HN 0.663 nan 8.230 nan 0.000 0.453 69 V N 2.398 122.126 119.914 -0.310 0.000 3.307 69 V HA 0.691 4.793 4.120 -0.030 0.000 0.253 69 V C 0.669 176.609 176.094 -0.258 0.000 1.149 69 V CA 0.619 62.737 62.300 -0.304 0.000 1.112 69 V CB -0.533 30.998 31.823 -0.487 0.000 0.777 69 V HN 0.874 nan 8.190 nan 0.000 0.464 70 A N -0.503 122.165 122.820 -0.253 0.000 2.589 70 A HA 0.811 5.113 4.320 -0.030 0.000 0.296 70 A C -0.619 176.850 177.584 -0.191 0.000 1.062 70 A CA 0.244 52.167 52.037 -0.190 0.000 0.686 70 A CB 1.697 20.602 19.000 -0.159 0.000 1.282 70 A HN 0.888 nan 8.150 nan 0.000 0.404 71 S N 1.818 117.435 115.700 -0.139 0.000 2.605 71 S HA 0.466 4.918 4.470 -0.030 0.000 0.279 71 S C -0.656 173.898 174.600 -0.078 0.000 1.166 71 S CA -0.372 57.760 58.200 -0.115 0.000 0.975 71 S CB 0.301 63.429 63.200 -0.120 0.000 1.111 71 S HN 1.189 nan 8.310 nan 0.000 0.465 72 N N 3.093 121.755 118.700 -0.063 0.000 2.705 72 N HA -0.202 4.519 4.740 -0.030 0.000 0.255 72 N C 0.909 176.386 175.510 -0.054 0.000 1.008 72 N CA 1.694 54.714 53.050 -0.050 0.000 0.742 72 N CB -1.402 37.062 38.487 -0.037 0.000 0.906 72 N HN 1.745 nan 8.380 nan 0.000 0.541 73 G N -1.154 107.608 108.800 -0.063 0.000 2.176 73 G HA2 -0.319 3.623 3.960 -0.030 0.000 0.253 73 G HA3 -0.319 3.623 3.960 -0.030 0.000 0.253 73 G C -0.068 174.798 174.900 -0.058 0.000 0.979 73 G CA 0.671 45.734 45.100 -0.060 0.000 0.641 73 G HN 0.494 nan 8.290 nan 0.000 0.530 74 K N -0.133 120.228 120.400 -0.065 0.000 2.292 74 K HA 0.615 4.917 4.320 -0.030 0.000 0.257 74 K C -0.813 175.738 176.600 -0.083 0.000 0.940 74 K CA -1.044 55.203 56.287 -0.066 0.000 0.811 74 K CB 2.405 34.868 32.500 -0.062 0.000 1.120 74 K HN 0.083 nan 8.250 nan 0.000 0.428 75 L N 5.129 126.304 121.223 -0.079 0.000 2.283 75 L HA 0.236 4.558 4.340 -0.030 0.000 0.287 75 L C 0.398 177.211 176.870 -0.096 0.000 1.073 75 L CA 0.478 55.262 54.840 -0.094 0.000 0.822 75 L CB 0.187 42.197 42.059 -0.082 0.000 1.186 75 L HN 0.744 nan 8.230 nan 0.000 0.436 76 I N 4.184 124.682 120.570 -0.120 0.000 2.810 76 I HA 0.090 4.242 4.170 -0.030 0.000 0.262 76 I C -0.077 175.970 176.117 -0.117 0.000 1.131 76 I CA 0.342 61.575 61.300 -0.112 0.000 1.453 76 I CB 0.283 38.208 38.000 -0.125 0.000 1.161 76 I HN 0.271 nan 8.210 nan 0.000 0.444 77 V N 3.996 123.817 119.914 -0.155 0.000 2.376 77 V HA 0.318 4.420 4.120 -0.030 0.000 0.287 77 V C -2.261 173.729 176.094 -0.174 0.000 1.015 77 V CA -1.639 60.563 62.300 -0.163 0.000 0.834 77 V CB 1.196 32.893 31.823 -0.210 0.000 1.001 77 V HN 0.026 nan 8.190 nan 0.000 0.428 78 P HA 0.222 nan 4.420 nan 0.000 0.272 78 P C -2.315 174.911 177.300 -0.122 0.000 1.240 78 P CA -1.468 61.564 63.100 -0.114 0.000 0.791 78 P CB 0.705 32.355 31.700 -0.083 0.000 0.978 79 P HA -0.214 nan 4.420 nan 0.000 0.216 79 P C 1.555 178.809 177.300 -0.077 0.000 1.154 79 P CA 1.814 64.857 63.100 -0.095 0.000 0.865 79 P CB -0.288 31.359 31.700 -0.087 0.000 0.789 80 E N -0.528 119.631 120.200 -0.068 0.000 2.333 80 E HA -0.180 4.151 4.350 -0.030 0.000 0.198 80 E C 0.417 176.990 176.600 -0.046 0.000 1.007 80 E CA 1.248 57.618 56.400 -0.050 0.000 0.845 80 E CB -0.854 28.817 29.700 -0.047 0.000 0.766 80 E HN 0.270 nan 8.360 nan 0.000 0.507 81 D N 0.606 120.968 120.400 -0.063 0.000 2.363 81 D HA 0.115 4.737 4.640 -0.030 0.000 0.214 81 D C 1.147 177.406 176.300 -0.069 0.000 1.093 81 D CA -0.000 53.964 54.000 -0.060 0.000 0.837 81 D CB 0.163 40.920 40.800 -0.071 0.000 0.948 81 D HN 0.179 nan 8.370 nan 0.000 0.507 82 R N 0.683 121.138 120.500 -0.076 0.000 2.334 82 R HA 0.151 4.473 4.340 -0.030 0.000 0.216 82 R C 0.067 176.432 176.300 0.109 0.000 0.905 82 R CA -0.124 55.934 56.100 -0.070 0.000 1.064 82 R CB 0.416 30.602 30.300 -0.190 0.000 1.046 82 R HN -0.080 nan 8.270 nan 0.000 0.508 83 K N 1.042 121.485 120.400 0.072 0.000 3.239 83 K HA -0.169 4.133 4.320 -0.030 0.000 0.270 83 K C -0.750 175.915 176.600 0.109 0.000 1.049 83 K CA 0.702 57.040 56.287 0.085 0.000 0.769 83 K CB -1.520 31.032 32.500 0.087 0.000 1.305 83 K HN 0.273 nan 8.250 nan 0.000 0.469 84 I N -0.071 120.555 120.570 0.093 0.000 2.530 84 I HA 0.415 4.567 4.170 -0.030 0.000 0.297 84 I C 0.872 177.021 176.117 0.053 0.000 1.011 84 I CA -0.804 60.551 61.300 0.092 0.000 1.107 84 I CB 2.102 40.169 38.000 0.112 0.000 1.285 84 I HN 0.182 nan 8.210 nan 0.000 0.436 85 G N 5.830 114.660 108.800 0.049 0.000 2.470 85 G HA2 0.732 4.674 3.960 -0.030 0.000 0.320 85 G HA3 0.732 4.674 3.960 -0.030 0.000 0.320 85 G C -0.873 174.028 174.900 0.001 0.000 1.245 85 G CA -0.607 44.520 45.100 0.045 0.000 0.935 85 G HN 0.428 nan 8.290 nan 0.000 0.476 86 M N 2.062 121.636 119.600 -0.044 0.000 2.243 86 M HA 0.384 4.846 4.480 -0.030 0.000 0.324 86 M C -0.839 175.372 176.300 -0.149 0.000 1.031 86 M CA -0.808 54.297 55.300 -0.325 0.000 0.949 86 M CB 2.638 34.705 32.600 -0.889 0.000 1.615 86 M HN 0.126 nan 8.290 nan 0.000 0.430 87 V N 4.702 124.554 119.914 -0.103 0.000 2.325 87 V HA 0.496 4.598 4.120 -0.030 0.000 0.280 87 V C -1.144 175.110 176.094 0.266 0.000 1.016 87 V CA -0.440 61.885 62.300 0.042 0.000 0.818 87 V CB 0.713 32.553 31.823 0.027 0.000 1.019 87 V HN 0.573 nan 8.190 nan 0.000 0.434 88 F N 2.303 122.348 119.950 0.159 0.000 2.520 88 F HA 0.442 4.952 4.527 -0.029 0.000 0.322 88 F C 1.190 177.042 175.800 0.088 0.000 1.103 88 F CA -1.435 56.636 58.000 0.119 0.000 0.926 88 F CB 2.147 41.248 39.000 0.169 0.000 1.154 88 F HN 0.479 nan 8.300 nan 0.000 0.453 89 Q N 0.952 120.884 119.800 0.221 0.000 2.181 89 Q HA -0.175 4.147 4.340 -0.030 0.000 0.205 89 Q C 1.455 177.535 176.000 0.133 0.000 0.980 89 Q CA 2.517 58.393 55.803 0.121 0.000 0.862 89 Q CB 0.188 28.966 28.738 0.067 0.000 0.905 89 Q HN 0.865 nan 8.270 nan 0.000 0.429 90 T N -3.218 111.444 114.554 0.179 0.000 3.088 90 T HA -0.077 4.255 4.350 -0.030 0.000 0.259 90 T C 0.062 174.913 174.700 0.253 0.000 1.122 90 T CA -0.059 62.137 62.100 0.161 0.000 1.095 90 T CB -0.084 68.853 68.868 0.115 0.000 0.930 90 T HN 0.339 nan 8.240 nan 0.000 0.508 91 W N 3.346 124.701 121.300 0.092 0.000 2.253 91 W HA 0.767 5.409 4.660 -0.030 0.000 0.348 91 W C -0.106 176.378 176.519 -0.059 0.000 0.920 91 W CA -2.421 54.930 57.345 0.010 0.000 1.518 91 W CB -0.403 29.068 29.460 0.020 0.000 1.446 91 W HN 0.280 nan 8.180 nan 0.000 0.361 92 A N 4.560 127.345 122.820 -0.057 0.000 2.296 92 A HA 0.554 4.856 4.320 -0.030 0.000 0.264 92 A C -0.084 177.245 177.584 -0.424 0.000 1.097 92 A CA -0.567 51.348 52.037 -0.203 0.000 0.811 92 A CB 0.435 19.356 19.000 -0.131 0.000 1.072 92 A HN 0.580 nan 8.150 nan 0.000 0.495 93 L N 0.087 121.124 121.223 -0.309 0.000 2.461 93 L HA 0.087 4.409 4.340 -0.030 0.000 0.272 93 L C -0.698 176.034 176.870 -0.231 0.000 1.197 93 L CA -0.069 54.608 54.840 -0.272 0.000 0.836 93 L CB 0.063 42.040 42.059 -0.136 0.000 1.105 93 L HN 0.626 nan 8.230 nan 0.000 0.477 94 Y N 3.204 123.406 120.300 -0.164 0.000 2.537 94 Y HA 0.081 4.613 4.550 -0.031 0.000 0.339 94 Y C -1.251 174.619 175.900 -0.050 0.000 1.066 94 Y CA -1.603 56.428 58.100 -0.115 0.000 1.357 94 Y CB 0.163 38.525 38.460 -0.162 0.000 1.175 94 Y HN 0.447 nan 8.280 nan 0.000 0.525 95 P HA -0.158 nan 4.420 nan 0.000 0.220 95 P C 0.729 178.029 177.300 -0.001 0.000 1.148 95 P CA 1.416 64.530 63.100 0.023 0.000 0.803 95 P CB 0.450 32.130 31.700 -0.033 0.000 0.782 96 N N -1.136 117.578 118.700 0.023 0.000 2.273 96 N HA 0.137 4.859 4.740 -0.030 0.000 0.231 96 N C -0.750 174.893 175.510 0.221 0.000 1.134 96 N CA -0.083 52.936 53.050 -0.052 0.000 0.856 96 N CB -0.297 38.133 38.487 -0.094 0.000 1.068 96 N HN -0.098 nan 8.380 nan 0.000 0.510 97 L N 0.401 121.801 121.223 0.295 0.000 2.346 97 L HA 0.461 4.783 4.340 -0.030 0.000 0.274 97 L C 0.959 178.024 176.870 0.324 0.000 1.007 97 L CA -0.721 54.285 54.840 0.276 0.000 0.818 97 L CB 1.429 43.552 42.059 0.107 0.000 1.284 97 L HN 0.071 nan 8.230 nan 0.000 0.424 98 T N -0.998 113.632 114.554 0.127 0.000 2.701 98 T HA 0.340 4.672 4.350 -0.030 0.000 0.303 98 T C 1.414 176.143 174.700 0.049 0.000 1.030 98 T CA 0.021 62.085 62.100 -0.060 0.000 1.010 98 T CB 0.557 69.317 68.868 -0.180 0.000 1.007 98 T HN 0.646 nan 8.240 nan 0.000 0.532 99 A N 0.697 123.530 122.820 0.022 0.000 1.892 99 A HA -0.040 4.262 4.320 -0.030 0.000 0.218 99 A C 1.986 179.591 177.584 0.035 0.000 1.188 99 A CA 1.917 53.965 52.037 0.019 0.000 0.631 99 A CB -1.393 17.597 19.000 -0.016 0.000 0.822 99 A HN 0.906 nan 8.150 nan 0.000 0.447 100 F N 0.900 120.812 119.950 -0.064 0.000 2.065 100 F HA -0.227 4.283 4.527 -0.029 0.000 0.298 100 F C 2.287 178.082 175.800 -0.008 0.000 1.112 100 F CA 2.438 60.410 58.000 -0.046 0.000 1.212 100 F CB -0.306 38.655 39.000 -0.065 0.000 0.975 100 F HN 0.387 nan 8.300 nan 0.000 0.476 101 E N -0.128 120.211 120.200 0.232 0.000 2.110 101 E HA -0.239 4.093 4.350 -0.030 0.000 0.193 101 E C 2.007 178.642 176.600 0.058 0.000 0.988 101 E CA 1.167 57.664 56.400 0.161 0.000 0.804 101 E CB -0.365 29.440 29.700 0.175 0.000 0.745 101 E HN 0.486 nan 8.360 nan 0.000 0.458 102 N N 0.720 119.440 118.700 0.032 0.000 2.120 102 N HA -0.120 4.602 4.740 -0.030 0.000 0.188 102 N C 1.901 177.406 175.510 -0.008 0.000 1.024 102 N CA 1.011 54.071 53.050 0.016 0.000 0.852 102 N CB -0.012 38.472 38.487 -0.004 0.000 1.003 102 N HN 0.191 nan 8.380 nan 0.000 0.424 103 I N 0.778 121.294 120.570 -0.091 0.000 2.500 103 I HA -0.105 4.047 4.170 -0.030 0.000 0.252 103 I C 2.220 178.250 176.117 -0.144 0.000 1.142 103 I CA 0.420 61.646 61.300 -0.123 0.000 1.451 103 I CB -0.112 37.783 38.000 -0.175 0.000 1.093 103 I HN 0.014 nan 8.210 nan 0.000 0.430 104 A N 0.392 123.069 122.820 -0.238 0.000 2.067 104 A HA -0.153 4.149 4.320 -0.030 0.000 0.217 104 A C 2.113 179.680 177.584 -0.030 0.000 1.156 104 A CA 0.578 52.486 52.037 -0.215 0.000 0.683 104 A CB -0.748 18.055 19.000 -0.329 0.000 0.808 104 A HN 0.398 nan 8.150 nan 0.000 0.455 105 F N 1.738 121.639 119.950 -0.083 0.000 2.087 105 F HA -0.137 4.383 4.527 -0.012 0.000 0.299 105 F C -0.799 175.005 175.800 0.007 0.000 1.100 105 F CA 2.261 60.240 58.000 -0.034 0.000 1.226 105 F CB -1.018 37.968 39.000 -0.024 0.000 0.983 105 F HN 0.188 nan 8.300 nan 0.000 0.479 106 P HA -0.107 nan 4.420 nan 0.000 0.228 106 P C 1.474 178.721 177.300 -0.088 0.000 1.151 106 P CA 1.315 64.411 63.100 -0.008 0.000 0.770 106 P CB -0.147 31.621 31.700 0.113 0.000 0.786 107 L N -2.217 118.950 121.223 -0.095 0.000 2.567 107 L HA 0.037 4.359 4.340 -0.030 0.000 0.225 107 L C 1.910 178.716 176.870 -0.108 0.000 1.119 107 L CA 0.549 55.339 54.840 -0.082 0.000 0.871 107 L CB -1.109 40.913 42.059 -0.063 0.000 1.036 107 L HN -0.031 nan 8.230 nan 0.000 0.459 108 T N 0.369 114.813 114.554 -0.182 0.000 2.699 108 T HA -0.159 4.173 4.350 -0.030 0.000 0.268 108 T C 1.255 175.880 174.700 -0.125 0.000 1.036 108 T CA 1.464 63.456 62.100 -0.180 0.000 1.147 108 T CB -0.124 68.549 68.868 -0.325 0.000 0.862 108 T HN 0.309 nan 8.240 nan 0.000 0.446 109 N N 0.342 118.965 118.700 -0.128 0.000 2.338 109 N HA 0.209 4.931 4.740 -0.030 0.000 0.251 109 N C 0.091 175.564 175.510 -0.063 0.000 1.199 109 N CA -0.051 52.947 53.050 -0.087 0.000 0.879 109 N CB 0.593 39.025 38.487 -0.092 0.000 1.159 109 N HN 0.295 nan 8.380 nan 0.000 0.514 110 M N 0.104 119.671 119.600 -0.056 0.000 2.551 110 M HA 0.167 4.628 4.480 -0.030 0.000 0.252 110 M C 0.188 176.472 176.300 -0.027 0.000 1.219 110 M CA 0.090 55.367 55.300 -0.038 0.000 0.978 110 M CB -0.733 31.846 32.600 -0.035 0.000 1.533 110 M HN 0.014 nan 8.290 nan 0.000 0.474 111 K N 0.295 120.679 120.400 -0.026 0.000 3.035 111 K HA -0.178 4.124 4.320 -0.030 0.000 0.262 111 K C -0.442 176.152 176.600 -0.011 0.000 1.024 111 K CA 0.720 56.996 56.287 -0.017 0.000 0.748 111 K CB -1.778 30.714 32.500 -0.014 0.000 1.247 111 K HN 0.434 nan 8.250 nan 0.000 0.482 112 M N 0.558 120.151 119.600 -0.011 0.000 2.404 112 M HA 0.173 4.635 4.480 -0.030 0.000 0.338 112 M C 0.890 177.192 176.300 0.003 0.000 1.150 112 M CA -0.571 54.727 55.300 -0.003 0.000 1.016 112 M CB 1.838 34.435 32.600 -0.004 0.000 1.672 112 M HN 0.228 nan 8.290 nan 0.000 0.448 113 S N 1.382 117.088 115.700 0.009 0.000 2.617 113 S HA 0.175 4.627 4.470 -0.030 0.000 0.259 113 S C 0.931 175.548 174.600 0.027 0.000 1.301 113 S CA -0.480 57.729 58.200 0.015 0.000 0.984 113 S CB 0.963 64.172 63.200 0.015 0.000 0.954 113 S HN 0.875 nan 8.310 nan 0.000 0.572 114 K N 0.548 120.967 120.400 0.032 0.000 2.063 114 K HA -0.153 4.149 4.320 -0.030 0.000 0.208 114 K C 2.506 179.144 176.600 0.064 0.000 1.048 114 K CA 1.811 58.128 56.287 0.050 0.000 0.928 114 K CB -1.002 31.521 32.500 0.039 0.000 0.713 114 K HN 0.835 nan 8.250 nan 0.000 0.442 115 E N 1.314 121.542 120.200 0.046 0.000 2.106 115 E HA -0.208 4.124 4.350 -0.030 0.000 0.192 115 E C 1.728 178.362 176.600 0.056 0.000 0.984 115 E CA 1.604 58.034 56.400 0.050 0.000 0.806 115 E CB -0.566 29.154 29.700 0.034 0.000 0.750 115 E HN 0.652 nan 8.360 nan 0.000 0.458 116 E N -0.234 119.992 120.200 0.042 0.000 2.077 116 E HA -0.073 4.259 4.350 -0.030 0.000 0.193 116 E C 2.243 178.868 176.600 0.041 0.000 0.989 116 E CA 1.163 57.584 56.400 0.035 0.000 0.800 116 E CB -0.244 29.469 29.700 0.022 0.000 0.746 116 E HN 0.608 nan 8.360 nan 0.000 0.452 117 I N 0.692 121.291 120.570 0.048 0.000 2.179 117 I HA -0.306 3.846 4.170 -0.030 0.000 0.242 117 I C 2.747 178.916 176.117 0.087 0.000 1.088 117 I CA 1.142 62.468 61.300 0.043 0.000 1.357 117 I CB -0.268 37.764 38.000 0.052 0.000 1.051 117 I HN 0.055 nan 8.210 nan 0.000 0.409 118 R N 1.464 122.073 120.500 0.180 0.000 2.083 118 R HA -0.211 4.111 4.340 -0.030 0.000 0.237 118 R C 2.315 178.730 176.300 0.193 0.000 1.137 118 R CA 1.726 58.005 56.100 0.298 0.000 0.951 118 R CB -0.093 30.341 30.300 0.224 0.000 0.851 118 R HN 0.268 nan 8.270 nan 0.000 0.434 119 K N -0.283 120.188 120.400 0.119 0.000 2.032 119 K HA -0.213 4.089 4.320 -0.030 0.000 0.209 119 K C 2.267 178.910 176.600 0.072 0.000 1.048 119 K CA 1.633 57.974 56.287 0.089 0.000 0.927 119 K CB -0.199 32.337 32.500 0.060 0.000 0.712 119 K HN 0.005 nan 8.250 nan 0.000 0.441 120 R N 1.274 121.802 120.500 0.046 0.000 2.066 120 R HA -0.086 4.236 4.340 -0.030 0.000 0.232 120 R C 1.951 178.255 176.300 0.007 0.000 1.131 120 R CA 1.322 57.434 56.100 0.020 0.000 0.955 120 R CB -0.763 29.537 30.300 0.001 0.000 0.851 120 R HN -0.020 nan 8.270 nan 0.000 0.432 121 V N 1.245 121.144 119.914 -0.026 0.000 2.295 121 V HA -0.222 3.880 4.120 -0.030 0.000 0.246 121 V C 2.136 178.253 176.094 0.039 0.000 1.049 121 V CA 2.271 64.515 62.300 -0.092 0.000 1.024 121 V CB -0.508 31.081 31.823 -0.390 0.000 0.648 121 V HN 0.427 nan 8.190 nan 0.000 0.447 122 E N -0.262 120.027 120.200 0.148 0.000 2.110 122 E HA -0.266 4.066 4.350 -0.030 0.000 0.193 122 E C 2.257 178.973 176.600 0.194 0.000 0.988 122 E CA 1.346 57.907 56.400 0.268 0.000 0.804 122 E CB -0.085 29.804 29.700 0.315 0.000 0.745 122 E HN 0.757 nan 8.360 nan 0.000 0.458 123 E N 0.907 121.168 120.200 0.102 0.000 2.047 123 E HA -0.163 4.169 4.350 -0.030 0.000 0.191 123 E C 2.139 178.770 176.600 0.051 0.000 0.987 123 E CA 1.207 57.641 56.400 0.057 0.000 0.799 123 E CB 0.151 29.874 29.700 0.038 0.000 0.752 123 E HN 0.023 nan 8.360 nan 0.000 0.449 124 V N 1.401 121.341 119.914 0.043 0.000 2.358 124 V HA -0.223 3.879 4.120 -0.030 0.000 0.246 124 V C 2.531 178.655 176.094 0.049 0.000 1.047 124 V CA 1.742 64.062 62.300 0.032 0.000 1.035 124 V CB -0.756 31.073 31.823 0.010 0.000 0.658 124 V HN 0.466 nan 8.190 nan 0.000 0.452 125 A N -0.263 122.603 122.820 0.077 0.000 1.930 125 A HA -0.214 4.088 4.320 -0.030 0.000 0.217 125 A C 2.294 179.963 177.584 0.141 0.000 1.175 125 A CA 1.816 53.916 52.037 0.104 0.000 0.627 125 A CB -0.390 18.690 19.000 0.134 0.000 0.815 125 A HN 0.542 nan 8.150 nan 0.000 0.443 126 K N -0.400 120.082 120.400 0.136 0.000 2.026 126 K HA -0.047 4.255 4.320 -0.030 0.000 0.208 126 K C 1.739 178.366 176.600 0.044 0.000 1.048 126 K CA 1.569 57.893 56.287 0.062 0.000 0.929 126 K CB -0.356 32.118 32.500 -0.044 0.000 0.713 126 K HN 0.519 nan 8.250 nan 0.000 0.439 127 I N 0.976 121.568 120.570 0.037 0.000 2.286 127 I HA -0.249 3.903 4.170 -0.030 0.000 0.248 127 I C 1.710 177.848 176.117 0.035 0.000 1.115 127 I CA 1.184 62.500 61.300 0.027 0.000 1.392 127 I CB -0.056 37.958 38.000 0.024 0.000 1.065 127 I HN 0.121 nan 8.210 nan 0.000 0.418 128 L N -0.032 121.219 121.223 0.046 0.000 2.611 128 L HA 0.061 4.383 4.340 -0.030 0.000 0.229 128 L C 0.240 177.147 176.870 0.063 0.000 1.137 128 L CA 0.006 54.874 54.840 0.046 0.000 0.901 128 L CB -0.318 41.764 42.059 0.037 0.000 1.098 128 L HN 0.226 nan 8.230 nan 0.000 0.456 129 D N 1.204 121.655 120.400 0.085 0.000 2.723 129 D HA -0.223 4.399 4.640 -0.030 0.000 0.236 129 D C 0.557 176.983 176.300 0.209 0.000 1.138 129 D CA 0.868 54.947 54.000 0.131 0.000 0.676 129 D CB -0.815 40.039 40.800 0.090 0.000 1.069 129 D HN 0.598 nan 8.370 nan 0.000 0.430 130 I N -3.824 116.838 120.570 0.154 0.000 3.966 130 I HA 0.202 4.353 4.170 -0.030 0.000 0.324 130 I C 1.602 177.736 176.117 0.028 0.000 1.517 130 I CA -0.820 60.490 61.300 0.017 0.000 1.117 130 I CB 0.136 38.102 38.000 -0.056 0.000 1.190 130 I HN 0.017 nan 8.210 nan 0.000 0.466 131 H N 3.617 122.751 119.070 0.108 0.000 2.422 131 H HA -0.199 4.339 4.556 -0.031 0.000 0.298 131 H C 1.831 177.210 175.328 0.085 0.000 1.098 131 H CA 2.299 58.404 56.048 0.094 0.000 1.315 131 H CB 0.002 29.827 29.762 0.106 0.000 1.382 131 H HN 0.688 nan 8.280 nan 0.000 0.523 132 H N 0.048 119.148 119.070 0.050 0.000 2.551 132 H HA 0.038 4.576 4.556 -0.030 0.000 0.266 132 H C 1.462 176.721 175.328 -0.115 0.000 0.977 132 H CA 1.016 57.061 56.048 -0.005 0.000 1.163 132 H CB -0.648 29.130 29.762 0.025 0.000 1.381 132 H HN 0.314 nan 8.280 nan 0.000 0.581 133 V N -1.874 117.720 119.914 -0.533 0.000 3.070 133 V HA 0.223 4.325 4.120 -0.030 0.000 0.345 133 V C 1.777 177.689 176.094 -0.303 0.000 1.403 133 V CA -0.332 61.586 62.300 -0.636 0.000 1.155 133 V CB -0.476 30.810 31.823 -0.894 0.000 1.140 133 V HN 0.120 nan 8.190 nan 0.000 0.505 134 L N 0.691 121.805 121.223 -0.181 0.000 2.127 134 L HA -0.100 4.222 4.340 -0.030 0.000 0.211 134 L C 2.097 178.954 176.870 -0.021 0.000 1.089 134 L CA 2.195 56.995 54.840 -0.067 0.000 0.757 134 L CB -0.468 41.565 42.059 -0.044 0.000 0.899 134 L HN 0.481 nan 8.230 nan 0.000 0.434 135 N N -2.202 116.486 118.700 -0.019 0.000 2.461 135 N HA -0.014 4.708 4.740 -0.030 0.000 0.188 135 N C 0.148 175.598 175.510 -0.100 0.000 1.134 135 N CA 0.011 53.022 53.050 -0.064 0.000 0.878 135 N CB 0.059 38.500 38.487 -0.078 0.000 0.972 135 N HN 0.385 nan 8.380 nan 0.000 0.456 136 H N -0.296 118.651 119.070 -0.206 0.000 2.652 136 H HA 0.070 4.608 4.556 -0.031 0.000 0.349 136 H C -0.093 175.110 175.328 -0.207 0.000 1.099 136 H CA -0.436 55.500 56.048 -0.187 0.000 1.417 136 H CB 0.737 30.445 29.762 -0.090 0.000 1.457 136 H HN 0.001 nan 8.280 nan 0.000 0.568 137 F N 2.188 122.179 119.950 0.069 0.000 2.406 137 F HA 0.052 4.560 4.527 -0.032 0.000 0.327 137 F C -1.096 174.735 175.800 0.051 0.000 1.153 137 F CA -1.921 56.105 58.000 0.043 0.000 1.218 137 F CB 0.302 39.309 39.000 0.011 0.000 1.215 137 F HN 0.473 nan 8.300 nan 0.000 0.570 138 P HA -0.214 nan 4.420 nan 0.000 0.216 138 P C 1.512 178.874 177.300 0.103 0.000 1.150 138 P CA 1.597 64.771 63.100 0.123 0.000 0.843 138 P CB -0.007 31.737 31.700 0.073 0.000 0.787 139 R N 0.136 120.702 120.500 0.110 0.000 2.152 139 R HA -0.147 4.175 4.340 -0.030 0.000 0.232 139 R C 1.124 177.476 176.300 0.087 0.000 1.117 139 R CA 1.343 57.486 56.100 0.072 0.000 0.981 139 R CB -0.200 30.125 30.300 0.042 0.000 0.870 139 R HN 0.100 nan 8.270 nan 0.000 0.451 140 E N -0.166 120.114 120.200 0.133 0.000 2.479 140 E HA 0.136 4.468 4.350 -0.030 0.000 0.193 140 E C -0.438 176.278 176.600 0.193 0.000 1.049 140 E CA 0.053 56.539 56.400 0.144 0.000 0.870 140 E CB 0.335 30.101 29.700 0.110 0.000 0.944 140 E HN 0.261 nan 8.360 nan 0.000 0.492 141 L N 0.992 122.292 121.223 0.129 0.000 2.357 141 L HA 0.307 4.629 4.340 -0.030 0.000 0.273 141 L C 0.759 177.653 176.870 0.040 0.000 1.080 141 L CA -0.848 54.029 54.840 0.061 0.000 0.803 141 L CB 1.280 43.352 42.059 0.021 0.000 1.174 141 L HN 0.043 nan 8.230 nan 0.000 0.443 142 S N 1.086 116.798 115.700 0.020 0.000 2.606 142 S HA 0.118 4.570 4.470 -0.030 0.000 0.257 142 S C 1.276 175.886 174.600 0.018 0.000 1.327 142 S CA -0.142 58.071 58.200 0.022 0.000 0.984 142 S CB 1.107 64.318 63.200 0.019 0.000 0.941 142 S HN 0.791 nan 8.310 nan 0.000 0.576 143 G N 0.497 109.311 108.800 0.022 0.000 2.440 143 G HA2 -0.020 3.921 3.960 -0.030 0.000 0.218 143 G HA3 -0.020 3.921 3.960 -0.030 0.000 0.218 143 G C 1.371 176.287 174.900 0.027 0.000 1.154 143 G CA 0.648 45.763 45.100 0.025 0.000 0.767 143 G HN 1.014 nan 8.290 nan 0.000 0.552 144 G N 0.004 108.819 108.800 0.024 0.000 2.402 144 G HA2 -0.147 3.795 3.960 -0.030 0.000 0.216 144 G HA3 -0.147 3.795 3.960 -0.030 0.000 0.216 144 G C 1.805 176.715 174.900 0.017 0.000 1.162 144 G CA 1.029 46.145 45.100 0.026 0.000 0.777 144 G HN 0.510 nan 8.290 nan 0.000 0.539 145 Q N -0.279 119.522 119.800 0.002 0.000 2.119 145 Q HA -0.097 4.225 4.340 -0.030 0.000 0.201 145 Q C 2.752 178.737 176.000 -0.024 0.000 0.972 145 Q CA 1.246 57.035 55.803 -0.024 0.000 0.847 145 Q CB -0.132 28.570 28.738 -0.060 0.000 0.903 145 Q HN 0.571 nan 8.270 nan 0.000 0.433 146 Q N 0.207 120.001 119.800 -0.011 0.000 2.084 146 Q HA -0.250 4.072 4.340 -0.030 0.000 0.202 146 Q C 2.086 178.076 176.000 -0.016 0.000 0.978 146 Q CA 1.387 57.180 55.803 -0.016 0.000 0.844 146 Q CB -0.052 28.683 28.738 -0.006 0.000 0.898 146 Q HN 0.241 nan 8.270 nan 0.000 0.426 147 Q N 0.879 120.686 119.800 0.011 0.000 2.096 147 Q HA -0.161 4.161 4.340 -0.030 0.000 0.204 147 Q C 1.811 177.823 176.000 0.020 0.000 0.982 147 Q CA 1.626 57.449 55.803 0.033 0.000 0.850 147 Q CB 0.091 28.877 28.738 0.079 0.000 0.901 147 Q HN 0.209 nan 8.270 nan 0.000 0.422 148 R N -1.126 119.383 120.500 0.014 0.000 2.092 148 R HA -0.055 4.267 4.340 -0.030 0.000 0.231 148 R C 2.248 178.538 176.300 -0.017 0.000 1.119 148 R CA 1.311 57.416 56.100 0.009 0.000 0.970 148 R CB -0.229 30.079 30.300 0.014 0.000 0.864 148 R HN 0.151 nan 8.270 nan 0.000 0.440 149 V N 0.960 120.852 119.914 -0.037 0.000 2.358 149 V HA -0.217 3.885 4.120 -0.030 0.000 0.246 149 V C 2.418 178.459 176.094 -0.089 0.000 1.047 149 V CA 1.928 64.192 62.300 -0.059 0.000 1.035 149 V CB -0.648 31.137 31.823 -0.063 0.000 0.658 149 V HN 0.389 nan 8.190 nan 0.000 0.452 150 A N -0.168 122.591 122.820 -0.101 0.000 1.902 150 A HA -0.191 4.111 4.320 -0.030 0.000 0.217 150 A C 2.157 179.677 177.584 -0.108 0.000 1.181 150 A CA 2.016 53.958 52.037 -0.158 0.000 0.623 150 A CB -0.555 18.358 19.000 -0.144 0.000 0.818 150 A HN 0.441 nan 8.150 nan 0.000 0.443 151 L N -0.337 120.860 121.223 -0.043 0.000 2.093 151 L HA -0.017 4.305 4.340 -0.030 0.000 0.208 151 L C 2.673 179.535 176.870 -0.014 0.000 1.085 151 L CA 1.971 56.805 54.840 -0.011 0.000 0.755 151 L CB -0.772 41.302 42.059 0.025 0.000 0.904 151 L HN 0.348 nan 8.230 nan 0.000 0.435 152 A N -0.371 122.435 122.820 -0.025 0.000 1.902 152 A HA -0.264 4.038 4.320 -0.030 0.000 0.217 152 A C 2.535 180.098 177.584 -0.035 0.000 1.181 152 A CA 1.815 53.838 52.037 -0.024 0.000 0.623 152 A CB -0.670 18.312 19.000 -0.031 0.000 0.818 152 A HN 0.499 nan 8.150 nan 0.000 0.443 153 R N -0.315 120.145 120.500 -0.067 0.000 2.091 153 R HA -0.124 4.198 4.340 -0.030 0.000 0.238 153 R C 2.159 178.461 176.300 0.003 0.000 1.136 153 R CA 1.518 57.580 56.100 -0.063 0.000 0.959 153 R CB -0.396 29.799 30.300 -0.175 0.000 0.856 153 R HN 0.433 nan 8.270 nan 0.000 0.437 154 A N 0.400 123.218 122.820 -0.003 0.000 2.067 154 A HA -0.021 4.281 4.320 -0.030 0.000 0.219 154 A C 1.889 179.501 177.584 0.047 0.000 1.158 154 A CA 0.869 52.941 52.037 0.057 0.000 0.661 154 A CB -0.098 18.926 19.000 0.041 0.000 0.801 154 A HN 0.365 nan 8.150 nan 0.000 0.452 155 L N -1.239 120.000 121.223 0.027 0.000 2.640 155 L HA 0.107 4.429 4.340 -0.030 0.000 0.230 155 L C 2.033 178.914 176.870 0.019 0.000 1.123 155 L CA -0.028 54.828 54.840 0.025 0.000 0.900 155 L CB 0.311 42.383 42.059 0.021 0.000 1.146 155 L HN 0.231 nan 8.230 nan 0.000 0.484 156 V N 0.576 120.498 119.914 0.014 0.000 2.515 156 V HA -0.203 3.899 4.120 -0.030 0.000 0.250 156 V C 1.930 178.027 176.094 0.005 0.000 1.058 156 V CA 1.757 64.057 62.300 -0.000 0.000 1.064 156 V CB -0.170 31.642 31.823 -0.019 0.000 0.675 156 V HN 0.430 nan 8.190 nan 0.000 0.461 157 K N -0.081 120.329 120.400 0.017 0.000 2.437 157 K HA 0.091 4.393 4.320 -0.030 0.000 0.198 157 K C 0.313 176.924 176.600 0.019 0.000 1.024 157 K CA 0.509 56.805 56.287 0.015 0.000 1.148 157 K CB -0.016 32.495 32.500 0.019 0.000 0.860 157 K HN 0.465 nan 8.250 nan 0.000 0.515 158 D N 1.495 121.908 120.400 0.021 0.000 2.956 158 D HA -0.092 4.530 4.640 -0.030 0.000 0.240 158 D C -2.523 173.794 176.300 0.029 0.000 1.141 158 D CA 0.035 54.049 54.000 0.023 0.000 0.820 158 D CB -0.035 40.776 40.800 0.019 0.000 0.988 158 D HN 0.169 nan 8.370 nan 0.000 0.417 159 P HA 0.191 nan 4.420 nan 0.000 0.276 159 P C 0.255 177.580 177.300 0.042 0.000 1.252 159 P CA -0.437 62.689 63.100 0.044 0.000 0.802 159 P CB 1.199 32.929 31.700 0.049 0.000 1.035 160 S N -0.516 115.214 115.700 0.050 0.000 2.503 160 S HA 0.132 4.584 4.470 -0.030 0.000 0.215 160 S C 0.469 175.081 174.600 0.020 0.000 1.003 160 S CA 0.221 58.443 58.200 0.037 0.000 0.910 160 S CB -0.284 62.944 63.200 0.047 0.000 0.790 160 S HN 0.377 nan 8.310 nan 0.000 0.514 161 L N 1.563 122.806 121.223 0.034 0.000 2.438 161 L HA 0.670 4.992 4.340 -0.030 0.000 0.270 161 L C -1.635 175.265 176.870 0.049 0.000 0.972 161 L CA -0.785 54.066 54.840 0.019 0.000 0.831 161 L CB 1.777 43.832 42.059 -0.006 0.000 1.273 161 L HN 0.028 nan 8.230 nan 0.000 0.405 162 L N 5.822 127.077 121.223 0.053 0.000 2.305 162 L HA 0.656 4.978 4.340 -0.030 0.000 0.284 162 L C -1.573 175.353 176.870 0.094 0.000 1.013 162 L CA -0.191 54.690 54.840 0.067 0.000 0.819 162 L CB 1.420 43.517 42.059 0.063 0.000 1.227 162 L HN 0.599 nan 8.230 nan 0.000 0.417 163 L N 6.610 127.904 121.223 0.119 0.000 2.305 163 L HA 0.536 4.858 4.340 -0.030 0.000 0.284 163 L C -0.956 176.077 176.870 0.271 0.000 1.013 163 L CA -0.517 54.450 54.840 0.212 0.000 0.819 163 L CB 1.490 43.728 42.059 0.298 0.000 1.227 163 L HN 0.513 nan 8.230 nan 0.000 0.417 164 L N 3.359 124.722 121.223 0.233 0.000 2.349 164 L HA 0.479 4.801 4.340 -0.030 0.000 0.278 164 L C -0.872 176.094 176.870 0.160 0.000 0.996 164 L CA -0.390 54.555 54.840 0.174 0.000 0.825 164 L CB 2.059 44.129 42.059 0.017 0.000 1.243 164 L HN 0.487 nan 8.230 nan 0.000 0.412 165 D N 4.889 125.415 120.400 0.209 0.000 2.462 165 D HA 0.129 4.750 4.640 -0.030 0.000 0.245 165 D C -0.015 176.294 176.300 0.016 0.000 1.122 165 D CA -0.136 53.880 54.000 0.026 0.000 0.864 165 D CB 0.961 41.613 40.800 -0.246 0.000 1.098 165 D HN 0.455 nan 8.370 nan 0.000 0.541 166 E N 2.744 122.937 120.200 -0.011 0.000 2.228 166 E HA -0.163 4.169 4.350 -0.030 0.000 0.213 166 E C -1.687 174.862 176.600 -0.086 0.000 1.282 166 E CA 0.258 56.658 56.400 0.001 0.000 0.707 166 E CB -0.668 29.068 29.700 0.060 0.000 1.150 166 E HN 0.571 nan 8.360 nan 0.000 0.362 167 P HA -0.098 nan 4.420 nan 0.000 0.229 167 P C 0.895 177.947 177.300 -0.413 0.000 1.160 167 P CA 0.998 63.837 63.100 -0.435 0.000 0.777 167 P CB -0.067 31.167 31.700 -0.777 0.000 0.814 168 F N -1.150 118.846 119.950 0.077 0.000 2.661 168 F HA 0.266 4.775 4.527 -0.029 0.000 0.306 168 F C 2.000 177.839 175.800 0.065 0.000 1.094 168 F CA -0.283 57.752 58.000 0.059 0.000 1.254 168 F CB -0.127 38.900 39.000 0.045 0.000 1.040 168 F HN -0.236 nan 8.300 nan 0.000 0.562 169 S N 0.246 116.054 115.700 0.179 0.000 2.515 169 S HA -0.089 4.363 4.470 -0.030 0.000 0.231 169 S C 1.674 176.342 174.600 0.112 0.000 0.987 169 S CA 0.715 59.010 58.200 0.159 0.000 0.936 169 S CB -0.218 63.065 63.200 0.138 0.000 0.766 169 S HN 0.368 nan 8.310 nan 0.000 0.528 170 N N 0.985 119.744 118.700 0.099 0.000 2.422 170 N HA 0.172 4.894 4.740 -0.030 0.000 0.181 170 N C 0.141 175.694 175.510 0.073 0.000 1.080 170 N CA 0.239 53.331 53.050 0.070 0.000 0.893 170 N CB -0.005 38.514 38.487 0.054 0.000 0.973 170 N HN 0.378 nan 8.380 nan 0.000 0.456 171 L N 1.060 122.343 121.223 0.100 0.000 2.375 171 L HA 0.162 4.484 4.340 -0.030 0.000 0.271 171 L C 0.565 177.473 176.870 0.064 0.000 1.107 171 L CA -0.957 53.932 54.840 0.081 0.000 0.806 171 L CB 0.570 42.688 42.059 0.097 0.000 1.146 171 L HN -0.011 nan 8.230 nan 0.000 0.447 172 D N 1.390 121.815 120.400 0.042 0.000 2.472 172 D HA 0.049 4.671 4.640 -0.030 0.000 0.237 172 D C 0.958 177.272 176.300 0.024 0.000 1.141 172 D CA 0.489 54.506 54.000 0.029 0.000 0.875 172 D CB 1.454 42.265 40.800 0.018 0.000 1.192 172 D HN 0.593 nan 8.370 nan 0.000 0.450 173 A N 4.496 127.328 122.820 0.020 0.000 1.948 173 A HA -0.246 4.056 4.320 -0.030 0.000 0.220 173 A C 2.139 179.716 177.584 -0.012 0.000 1.177 173 A CA 1.513 53.556 52.037 0.010 0.000 0.636 173 A CB -0.432 18.572 19.000 0.005 0.000 0.815 173 A HN 0.748 nan 8.150 nan 0.000 0.449 174 R N -1.418 119.074 120.500 -0.013 0.000 2.189 174 R HA 0.027 4.348 4.340 -0.030 0.000 0.223 174 R C 1.329 177.611 176.300 -0.029 0.000 1.092 174 R CA 1.084 57.170 56.100 -0.024 0.000 0.989 174 R CB -0.165 30.124 30.300 -0.018 0.000 0.876 174 R HN 0.426 nan 8.270 nan 0.000 0.457 175 M N -0.471 119.116 119.600 -0.022 0.000 2.441 175 M HA 0.077 4.539 4.480 -0.030 0.000 0.244 175 M C 1.449 177.712 176.300 -0.062 0.000 1.122 175 M CA 0.767 56.050 55.300 -0.028 0.000 1.041 175 M CB 0.020 32.618 32.600 -0.003 0.000 1.438 175 M HN 0.034 nan 8.290 nan 0.000 0.484 176 R N 0.282 120.735 120.500 -0.077 0.000 2.148 176 R HA -0.096 4.226 4.340 -0.030 0.000 0.223 176 R C 1.365 177.505 176.300 -0.267 0.000 1.088 176 R CA 0.896 56.893 56.100 -0.171 0.000 0.985 176 R CB -0.034 30.203 30.300 -0.106 0.000 0.880 176 R HN 0.298 nan 8.270 nan 0.000 0.451 177 D N 0.100 120.399 120.400 -0.168 0.000 2.144 177 D HA -0.115 4.507 4.640 -0.030 0.000 0.200 177 D C 2.033 178.236 176.300 -0.161 0.000 0.978 177 D CA 1.710 55.613 54.000 -0.162 0.000 0.833 177 D CB -0.071 40.666 40.800 -0.104 0.000 0.961 177 D HN 0.192 nan 8.370 nan 0.000 0.470 178 S N 0.729 116.354 115.700 -0.126 0.000 2.368 178 S HA -0.064 4.388 4.470 -0.030 0.000 0.224 178 S C 2.217 176.748 174.600 -0.115 0.000 1.029 178 S CA 1.205 59.349 58.200 -0.093 0.000 0.988 178 S CB -0.266 62.901 63.200 -0.055 0.000 0.838 178 S HN 0.196 nan 8.310 nan 0.000 0.462 179 A N 2.385 125.102 122.820 -0.173 0.000 1.902 179 A HA -0.005 4.297 4.320 -0.030 0.000 0.217 179 A C 2.399 179.786 177.584 -0.327 0.000 1.181 179 A CA 1.327 53.254 52.037 -0.183 0.000 0.623 179 A CB -0.613 18.294 19.000 -0.155 0.000 0.818 179 A HN 0.590 nan 8.150 nan 0.000 0.443 180 R N -0.475 119.665 120.500 -0.600 0.000 2.081 180 R HA -0.050 4.272 4.340 -0.030 0.000 0.235 180 R C 2.448 178.670 176.300 -0.129 0.000 1.131 180 R CA 1.193 57.016 56.100 -0.462 0.000 0.960 180 R CB -0.452 29.595 30.300 -0.421 0.000 0.856 180 R HN 0.504 nan 8.270 nan 0.000 0.436 181 A N 1.214 123.966 122.820 -0.114 0.000 1.933 181 A HA -0.144 4.158 4.320 -0.030 0.000 0.218 181 A C 2.072 179.649 177.584 -0.011 0.000 1.175 181 A CA 1.015 53.023 52.037 -0.047 0.000 0.628 181 A CB -0.421 18.550 19.000 -0.048 0.000 0.814 181 A HN 0.245 nan 8.150 nan 0.000 0.444 182 L N -0.031 121.188 121.223 -0.006 0.000 2.017 182 L HA -0.104 4.218 4.340 -0.030 0.000 0.208 182 L C 2.339 179.245 176.870 0.059 0.000 1.073 182 L CA 1.989 56.846 54.840 0.028 0.000 0.745 182 L CB -0.636 41.446 42.059 0.038 0.000 0.894 182 L HN 0.133 nan 8.230 nan 0.000 0.432 183 V N -0.010 119.964 119.914 0.100 0.000 2.407 183 V HA -0.322 3.780 4.120 -0.030 0.000 0.248 183 V C 2.686 178.836 176.094 0.093 0.000 1.055 183 V CA 2.125 64.506 62.300 0.136 0.000 1.049 183 V CB -0.730 31.246 31.823 0.255 0.000 0.662 183 V HN 0.550 nan 8.190 nan 0.000 0.455 184 K N 0.159 120.601 120.400 0.069 0.000 2.026 184 K HA -0.237 4.065 4.320 -0.030 0.000 0.208 184 K C 2.108 178.731 176.600 0.039 0.000 1.048 184 K CA 1.987 58.303 56.287 0.050 0.000 0.929 184 K CB -0.131 32.387 32.500 0.030 0.000 0.713 184 K HN 0.621 nan 8.250 nan 0.000 0.439 185 E N 0.012 120.231 120.200 0.032 0.000 2.058 185 E HA -0.188 4.144 4.350 -0.030 0.000 0.194 185 E C 2.051 178.670 176.600 0.031 0.000 0.997 185 E CA 1.557 57.973 56.400 0.026 0.000 0.801 185 E CB -0.111 29.602 29.700 0.021 0.000 0.746 185 E HN 0.077 nan 8.360 nan 0.000 0.450 186 V N 1.656 121.594 119.914 0.040 0.000 2.287 186 V HA -0.278 3.824 4.120 -0.030 0.000 0.248 186 V C 2.558 178.676 176.094 0.040 0.000 1.053 186 V CA 1.864 64.189 62.300 0.041 0.000 1.027 186 V CB -0.551 31.302 31.823 0.050 0.000 0.646 186 V HN 0.306 nan 8.190 nan 0.000 0.447 187 Q N 0.651 120.479 119.800 0.047 0.000 2.096 187 Q HA -0.210 4.112 4.340 -0.030 0.000 0.204 187 Q C 2.518 178.538 176.000 0.034 0.000 0.982 187 Q CA 2.553 58.382 55.803 0.044 0.000 0.850 187 Q CB -0.338 28.431 28.738 0.053 0.000 0.901 187 Q HN 0.805 nan 8.270 nan 0.000 0.422 188 S N -0.125 115.593 115.700 0.031 0.000 2.383 188 S HA -0.166 4.286 4.470 -0.030 0.000 0.227 188 S C 2.053 176.666 174.600 0.021 0.000 1.026 188 S CA 1.150 59.365 58.200 0.024 0.000 0.981 188 S CB -0.426 62.787 63.200 0.021 0.000 0.818 188 S HN 0.418 nan 8.310 nan 0.000 0.472 189 R N 0.793 121.307 120.500 0.022 0.000 2.092 189 R HA 0.171 4.493 4.340 -0.030 0.000 0.231 189 R C 2.098 178.409 176.300 0.019 0.000 1.119 189 R CA 1.314 57.425 56.100 0.019 0.000 0.970 189 R CB -0.257 30.055 30.300 0.020 0.000 0.864 189 R HN 0.474 nan 8.270 nan 0.000 0.440 190 L N -1.096 120.141 121.223 0.023 0.000 2.463 190 L HA 0.275 4.597 4.340 -0.030 0.000 0.219 190 L C 1.196 178.078 176.870 0.021 0.000 1.088 190 L CA 0.484 55.337 54.840 0.022 0.000 0.849 190 L CB 0.309 42.384 42.059 0.026 0.000 1.012 190 L HN 0.593 nan 8.230 nan 0.000 0.468 191 G N 1.239 110.053 108.800 0.022 0.000 2.153 191 G HA2 -0.267 3.675 3.960 -0.030 0.000 0.252 191 G HA3 -0.267 3.675 3.960 -0.030 0.000 0.252 191 G C 0.419 175.331 174.900 0.020 0.000 0.994 191 G CA 0.336 45.448 45.100 0.020 0.000 0.698 191 G HN 0.256 nan 8.290 nan 0.000 0.521 192 V N -1.502 118.426 119.914 0.024 0.000 2.843 192 V HA 0.633 4.734 4.120 -0.030 0.000 0.305 192 V C 1.009 177.115 176.094 0.020 0.000 1.065 192 V CA 0.192 62.505 62.300 0.022 0.000 1.116 192 V CB 0.721 32.562 31.823 0.030 0.000 0.968 192 V HN 0.381 nan 8.190 nan 0.000 0.487 193 T N 5.678 120.234 114.554 0.004 0.000 2.940 193 T HA 0.425 4.757 4.350 -0.030 0.000 0.309 193 T C -0.268 174.447 174.700 0.025 0.000 1.056 193 T CA 0.175 62.275 62.100 0.001 0.000 1.137 193 T CB 0.472 69.309 68.868 -0.051 0.000 0.976 193 T HN 0.836 nan 8.240 nan 0.000 0.547 194 L N 3.793 125.049 121.223 0.055 0.000 2.438 194 L HA 0.732 5.054 4.340 -0.030 0.000 0.270 194 L C -1.676 175.269 176.870 0.124 0.000 0.972 194 L CA -1.087 53.802 54.840 0.082 0.000 0.831 194 L CB 1.575 43.684 42.059 0.083 0.000 1.273 194 L HN 0.523 nan 8.230 nan 0.000 0.405 195 L N 5.914 127.221 121.223 0.139 0.000 2.356 195 L HA 0.753 5.075 4.340 -0.030 0.000 0.277 195 L C -1.575 175.400 176.870 0.175 0.000 0.996 195 L CA -0.361 54.601 54.840 0.202 0.000 0.822 195 L CB 1.941 44.135 42.059 0.225 0.000 1.256 195 L HN 0.431 nan 8.230 nan 0.000 0.413 196 V N 6.570 126.577 119.914 0.155 0.000 2.588 196 V HA 0.788 4.890 4.120 -0.030 0.000 0.304 196 V C -1.137 175.009 176.094 0.086 0.000 1.042 196 V CA -0.270 62.090 62.300 0.101 0.000 0.877 196 V CB 2.213 34.077 31.823 0.068 0.000 0.996 196 V HN 0.767 nan 8.190 nan 0.000 0.425 197 V N 3.782 123.741 119.914 0.074 0.000 2.555 197 V HA 1.013 5.115 4.120 -0.030 0.000 0.302 197 V C -0.412 175.704 176.094 0.037 0.000 1.038 197 V CA -0.091 62.244 62.300 0.057 0.000 0.887 197 V CB 1.487 33.355 31.823 0.076 0.000 0.991 197 V HN 1.143 nan 8.190 nan 0.000 0.434 198 S N 1.104 116.827 115.700 0.037 0.000 2.552 198 S HA 0.413 4.865 4.470 -0.030 0.000 0.272 198 S C 0.218 174.855 174.600 0.062 0.000 1.150 198 S CA -0.009 58.223 58.200 0.054 0.000 0.849 198 S CB 1.490 64.692 63.200 0.003 0.000 1.113 198 S HN 1.300 nan 8.310 nan 0.000 0.458 199 H N 1.239 120.328 119.070 0.032 0.000 2.535 199 H HA 0.213 4.751 4.556 -0.031 0.000 0.273 199 H C -0.116 175.245 175.328 0.055 0.000 0.983 199 H CA 0.314 56.383 56.048 0.035 0.000 1.238 199 H CB -0.035 29.745 29.762 0.031 0.000 1.412 199 H HN 0.428 nan 8.280 nan 0.000 0.562 200 D N 2.108 122.165 120.400 -0.571 0.000 2.329 200 D HA 0.174 4.796 4.640 -0.030 0.000 0.232 200 D C -1.772 174.470 176.300 -0.096 0.000 1.088 200 D CA -2.656 51.108 54.000 -0.394 0.000 0.835 200 D CB 2.061 42.577 40.800 -0.473 0.000 1.078 200 D HN 0.002 nan 8.370 nan 0.000 0.495 201 P HA -0.071 nan 4.420 nan 0.000 0.220 201 P C 0.978 178.408 177.300 0.217 0.000 1.148 201 P CA 0.881 64.061 63.100 0.134 0.000 0.803 201 P CB 0.216 32.073 31.700 0.262 0.000 0.782 202 A N 0.043 122.945 122.820 0.136 0.000 1.978 202 A HA -0.224 4.078 4.320 -0.030 0.000 0.220 202 A C 1.929 179.582 177.584 0.116 0.000 1.170 202 A CA 1.964 54.075 52.037 0.123 0.000 0.636 202 A CB -1.236 17.782 19.000 0.030 0.000 0.810 202 A HN 0.100 nan 8.150 nan 0.000 0.448 203 D N -0.239 120.222 120.400 0.102 0.000 2.117 203 D HA -0.096 4.526 4.640 -0.030 0.000 0.198 203 D C 1.705 178.069 176.300 0.106 0.000 0.982 203 D CA 1.032 55.127 54.000 0.158 0.000 0.828 203 D CB -0.313 40.615 40.800 0.213 0.000 0.967 203 D HN 0.370 nan 8.370 nan 0.000 0.464 204 I N 0.170 120.759 120.570 0.031 0.000 2.252 204 I HA -0.187 3.965 4.170 -0.030 0.000 0.245 204 I C 2.096 178.128 176.117 -0.141 0.000 1.102 204 I CA 0.801 62.047 61.300 -0.091 0.000 1.385 204 I CB -0.446 37.437 38.000 -0.196 0.000 1.064 204 I HN -0.087 nan 8.210 nan 0.000 0.414 205 F N 0.273 120.201 119.950 -0.036 0.000 2.171 205 F HA -0.236 4.274 4.527 -0.030 0.000 0.300 205 F C 2.452 178.226 175.800 -0.043 0.000 1.090 205 F CA 1.367 59.334 58.000 -0.055 0.000 1.293 205 F CB -0.621 38.328 39.000 -0.085 0.000 1.013 205 F HN 0.038 nan 8.300 nan 0.000 0.486 206 A N -0.503 122.399 122.820 0.136 0.000 1.968 206 A HA -0.008 4.294 4.320 -0.030 0.000 0.217 206 A C 2.010 179.625 177.584 0.051 0.000 1.169 206 A CA 1.504 53.582 52.037 0.068 0.000 0.638 206 A CB -0.524 18.492 19.000 0.026 0.000 0.812 206 A HN 0.431 nan 8.150 nan 0.000 0.446 207 I N -1.911 118.691 120.570 0.054 0.000 4.124 207 I HA 0.227 4.379 4.170 -0.030 0.000 0.311 207 I C 1.055 177.184 176.117 0.021 0.000 1.259 207 I CA 0.323 61.656 61.300 0.056 0.000 1.315 207 I CB 0.429 38.497 38.000 0.113 0.000 1.223 207 I HN 0.202 nan 8.210 nan 0.000 0.441 208 A N 0.745 123.547 122.820 -0.031 0.000 2.310 208 A HA 0.286 4.588 4.320 -0.030 0.000 0.299 208 A C 0.105 177.637 177.584 -0.087 0.000 1.147 208 A CA -0.295 51.698 52.037 -0.073 0.000 0.818 208 A CB 0.377 19.278 19.000 -0.165 0.000 1.096 208 A HN 0.133 nan 8.150 nan 0.000 0.495 209 D N 0.079 120.446 120.400 -0.056 0.000 2.366 209 D HA 0.097 4.719 4.640 -0.030 0.000 0.205 209 D C 0.596 176.850 176.300 -0.078 0.000 1.022 209 D CA 0.851 54.822 54.000 -0.048 0.000 0.868 209 D CB 0.403 41.202 40.800 -0.001 0.000 0.953 209 D HN 0.578 nan 8.370 nan 0.000 0.514 210 R N 0.285 120.706 120.500 -0.131 0.000 2.651 210 R HA 0.501 4.823 4.340 -0.030 0.000 0.278 210 R C -1.817 174.141 176.300 -0.570 0.000 1.010 210 R CA -0.514 55.465 56.100 -0.201 0.000 0.896 210 R CB 2.118 32.425 30.300 0.011 0.000 1.211 210 R HN -0.269 nan 8.270 nan 0.000 0.456 211 V N 1.625 121.207 119.914 -0.554 0.000 2.841 211 V HA 0.725 4.827 4.120 -0.030 0.000 0.310 211 V C 0.067 175.867 176.094 -0.490 0.000 1.090 211 V CA -0.880 61.008 62.300 -0.686 0.000 0.930 211 V CB 2.020 33.592 31.823 -0.419 0.000 1.014 211 V HN 0.910 nan 8.190 nan 0.000 0.425 212 G N 1.335 109.862 108.800 -0.454 0.000 2.420 212 G HA2 0.652 4.594 3.960 -0.030 0.000 0.331 212 G HA3 0.652 4.594 3.960 -0.030 0.000 0.331 212 G C -1.274 173.553 174.900 -0.122 0.000 1.168 212 G CA -0.648 44.377 45.100 -0.125 0.000 0.936 212 G HN 0.592 nan 8.290 nan 0.000 0.479 213 V N 2.252 122.119 119.914 -0.077 0.000 2.384 213 V HA 0.372 4.474 4.120 -0.030 0.000 0.287 213 V C -0.587 175.472 176.094 -0.058 0.000 1.020 213 V CA -0.766 61.494 62.300 -0.067 0.000 0.850 213 V CB 1.382 33.175 31.823 -0.050 0.000 0.987 213 V HN 0.564 nan 8.190 nan 0.000 0.436 214 L N 6.501 127.687 121.223 -0.062 0.000 2.272 214 L HA 0.666 4.988 4.340 -0.030 0.000 0.289 214 L C -0.420 176.431 176.870 -0.031 0.000 1.032 214 L CA 0.155 54.961 54.840 -0.056 0.000 0.810 214 L CB 1.614 43.629 42.059 -0.074 0.000 1.205 214 L HN 0.474 nan 8.230 nan 0.000 0.422 215 V N 5.281 125.180 119.914 -0.025 0.000 2.525 215 V HA 0.390 4.491 4.120 -0.030 0.000 0.299 215 V C 0.145 176.233 176.094 -0.010 0.000 1.034 215 V CA -1.136 61.153 62.300 -0.017 0.000 0.863 215 V CB 1.560 33.368 31.823 -0.025 0.000 0.999 215 V HN 0.701 nan 8.190 nan 0.000 0.423 216 K N 3.522 123.921 120.400 -0.002 0.000 3.035 216 K HA -0.249 4.053 4.320 -0.030 0.000 0.262 216 K C 1.118 177.725 176.600 0.012 0.000 1.024 216 K CA 0.768 57.058 56.287 0.006 0.000 0.748 216 K CB -1.319 31.182 32.500 0.002 0.000 1.247 216 K HN 1.678 nan 8.250 nan 0.000 0.482 217 G N -0.250 108.558 108.800 0.014 0.000 2.179 217 G HA2 -0.333 3.609 3.960 -0.030 0.000 0.260 217 G HA3 -0.333 3.609 3.960 -0.030 0.000 0.260 217 G C -0.103 174.801 174.900 0.007 0.000 0.977 217 G CA 0.906 46.018 45.100 0.020 0.000 0.641 217 G HN 0.338 nan 8.290 nan 0.000 0.533 218 K N -0.337 120.060 120.400 -0.004 0.000 2.207 218 K HA 0.618 4.920 4.320 -0.030 0.000 0.255 218 K C -0.696 175.891 176.600 -0.022 0.000 0.941 218 K CA -1.140 55.142 56.287 -0.008 0.000 0.825 218 K CB 2.318 34.816 32.500 -0.004 0.000 1.119 218 K HN 0.035 nan 8.250 nan 0.000 0.430 219 L N 4.200 125.409 121.223 -0.024 0.000 2.342 219 L HA 0.021 4.343 4.340 -0.030 0.000 0.285 219 L C 0.779 177.641 176.870 -0.013 0.000 1.095 219 L CA 0.275 55.097 54.840 -0.029 0.000 0.843 219 L CB 0.849 42.894 42.059 -0.024 0.000 1.201 219 L HN 0.618 nan 8.230 nan 0.000 0.445 220 V N 1.566 121.469 119.914 -0.018 0.000 3.354 220 V HA 0.269 4.371 4.120 -0.030 0.000 0.258 220 V C 0.497 176.588 176.094 -0.006 0.000 1.159 220 V CA 0.274 62.567 62.300 -0.012 0.000 1.125 220 V CB -0.451 31.359 31.823 -0.021 0.000 0.774 220 V HN 0.831 nan 8.190 nan 0.000 0.464 221 Q N -0.543 119.253 119.800 -0.007 0.000 2.479 221 Q HA 0.651 4.973 4.340 -0.030 0.000 0.276 221 Q C -2.336 173.663 176.000 -0.002 0.000 0.989 221 Q CA -0.429 55.374 55.803 0.000 0.000 0.864 221 Q CB 3.053 31.791 28.738 -0.001 0.000 1.444 221 Q HN 0.152 nan 8.270 nan 0.000 0.388 222 V N 1.765 121.686 119.914 0.011 0.000 2.733 222 V HA 0.983 5.085 4.120 -0.030 0.000 0.306 222 V C -0.025 176.074 176.094 0.008 0.000 1.084 222 V CA 0.233 62.544 62.300 0.019 0.000 0.905 222 V CB 1.721 33.600 31.823 0.093 0.000 1.010 222 V HN 0.961 nan 8.190 nan 0.000 0.424 223 G N 3.223 112.005 108.800 -0.031 0.000 2.321 223 G HA2 0.332 4.274 3.960 -0.030 0.000 0.296 223 G HA3 0.332 4.274 3.960 -0.030 0.000 0.296 223 G C -1.559 173.299 174.900 -0.070 0.000 1.287 223 G CA -1.023 44.063 45.100 -0.024 0.000 0.846 223 G HN 0.543 nan 8.290 nan 0.000 0.508 224 K N 0.964 121.338 120.400 -0.043 0.000 2.382 224 K HA 0.201 4.503 4.320 -0.030 0.000 0.275 224 K C -1.598 174.946 176.600 -0.094 0.000 1.009 224 K CA -1.111 55.138 56.287 -0.064 0.000 0.970 224 K CB 1.504 33.993 32.500 -0.018 0.000 0.934 224 K HN 0.042 nan 8.250 nan 0.000 0.479 225 P HA -0.223 nan 4.420 nan 0.000 0.216 225 P C 0.475 177.760 177.300 -0.026 0.000 1.153 225 P CA 1.455 64.355 63.100 -0.333 0.000 0.858 225 P CB 0.198 31.426 31.700 -0.786 0.000 0.789 226 E N -0.853 119.416 120.200 0.114 0.000 2.204 226 E HA -0.162 4.170 4.350 -0.030 0.000 0.194 226 E C 1.428 178.143 176.600 0.192 0.000 0.989 226 E CA 0.898 57.438 56.400 0.232 0.000 0.824 226 E CB -0.462 29.330 29.700 0.154 0.000 0.756 226 E HN 0.338 nan 8.360 nan 0.000 0.477 227 D N 0.645 121.108 120.400 0.105 0.000 2.123 227 D HA -0.092 4.529 4.640 -0.030 0.000 0.200 227 D C 1.959 178.317 176.300 0.098 0.000 0.976 227 D CA 0.625 54.676 54.000 0.085 0.000 0.831 227 D CB -0.095 40.732 40.800 0.044 0.000 0.974 227 D HN 0.058 nan 8.370 nan 0.000 0.469 228 L N 0.066 121.339 121.223 0.083 0.000 2.083 228 L HA -0.174 4.148 4.340 -0.030 0.000 0.209 228 L C 2.272 179.237 176.870 0.158 0.000 1.083 228 L CA 1.191 56.082 54.840 0.085 0.000 0.752 228 L CB -0.810 41.267 42.059 0.030 0.000 0.899 228 L HN 0.091 nan 8.230 nan 0.000 0.433 229 Y N 0.372 120.739 120.300 0.112 0.000 2.181 229 Y HA -0.250 4.282 4.550 -0.030 0.000 0.288 229 Y C 2.208 178.170 175.900 0.102 0.000 1.146 229 Y CA 1.875 60.069 58.100 0.158 0.000 1.164 229 Y CB 0.023 38.647 38.460 0.273 0.000 0.982 229 Y HN 0.231 nan 8.280 nan 0.000 0.515 230 D N -1.003 119.527 120.400 0.216 0.000 2.301 230 D HA -0.007 4.615 4.640 -0.030 0.000 0.206 230 D C -0.047 176.283 176.300 0.049 0.000 0.979 230 D CA 0.735 54.796 54.000 0.100 0.000 0.874 230 D CB -0.017 40.859 40.800 0.127 0.000 0.968 230 D HN 0.339 nan 8.370 nan 0.000 0.510 231 N N 1.579 120.318 118.700 0.066 0.000 2.696 231 N HA 0.168 4.890 4.740 -0.030 0.000 0.308 231 N C -2.676 172.881 175.510 0.079 0.000 1.915 231 N CA -0.829 52.253 53.050 0.053 0.000 0.906 231 N CB 2.016 40.527 38.487 0.041 0.000 1.284 231 N HN 0.113 nan 8.380 nan 0.000 0.488 232 P HA 0.038 nan 4.420 nan 0.000 0.271 232 P C 1.438 178.853 177.300 0.191 0.000 1.218 232 P CA -0.234 62.937 63.100 0.119 0.000 0.780 232 P CB 1.365 33.131 31.700 0.110 0.000 0.901 233 V N 0.013 119.995 119.914 0.113 0.000 2.871 233 V HA 0.004 4.106 4.120 -0.030 0.000 0.256 233 V C 0.949 177.110 176.094 0.112 0.000 1.082 233 V CA 1.369 63.746 62.300 0.128 0.000 1.105 233 V CB -1.330 30.523 31.823 0.051 0.000 0.713 233 V HN 0.764 nan 8.190 nan 0.000 0.473 234 S N -1.864 113.763 115.700 -0.122 0.000 2.596 234 S HA 0.581 5.033 4.470 -0.030 0.000 0.270 234 S C 0.023 174.107 174.600 -0.859 0.000 1.155 234 S CA -0.180 57.641 58.200 -0.632 0.000 0.827 234 S CB 1.938 64.940 63.200 -0.330 0.000 1.130 234 S HN -0.017 nan 8.310 nan 0.000 0.467 235 I N 1.410 121.291 120.570 -1.147 0.000 2.493 235 I HA -0.052 4.100 4.170 -0.030 0.000 0.254 235 I C 2.583 178.535 176.117 -0.276 0.000 1.160 235 I CA 1.597 62.534 61.300 -0.606 0.000 1.445 235 I CB -0.505 37.243 38.000 -0.421 0.000 1.086 235 I HN 0.925 nan 8.210 nan 0.000 0.433 236 Q N -0.346 119.306 119.800 -0.247 0.000 2.050 236 Q HA -0.172 4.150 4.340 -0.030 0.000 0.202 236 Q C 2.191 178.135 176.000 -0.093 0.000 0.980 236 Q CA 2.308 58.032 55.803 -0.131 0.000 0.840 236 Q CB -0.075 28.597 28.738 -0.109 0.000 0.898 236 Q HN 0.390 nan 8.270 nan 0.000 0.424 237 V N 1.021 120.871 119.914 -0.106 0.000 2.343 237 V HA -0.270 3.832 4.120 -0.030 0.000 0.247 237 V C 2.377 178.453 176.094 -0.030 0.000 1.051 237 V CA 1.683 63.951 62.300 -0.053 0.000 1.036 237 V CB -1.102 30.696 31.823 -0.042 0.000 0.654 237 V HN 0.552 nan 8.190 nan 0.000 0.451 238 A N 0.808 123.597 122.820 -0.052 0.000 1.908 238 A HA -0.250 4.052 4.320 -0.030 0.000 0.218 238 A C 2.527 180.097 177.584 -0.022 0.000 1.181 238 A CA 2.559 54.578 52.037 -0.030 0.000 0.627 238 A CB -0.763 18.230 19.000 -0.010 0.000 0.818 238 A HN 0.707 nan 8.150 nan 0.000 0.445 239 S N -0.648 115.042 115.700 -0.016 0.000 2.461 239 S HA 0.075 4.527 4.470 -0.030 0.000 0.228 239 S C 1.745 176.375 174.600 0.049 0.000 1.005 239 S CA 1.036 59.249 58.200 0.021 0.000 0.942 239 S CB -0.493 62.717 63.200 0.016 0.000 0.776 239 S HN 0.422 nan 8.310 nan 0.000 0.514 240 L N 0.037 121.282 121.223 0.036 0.000 2.240 240 L HA 0.273 4.595 4.340 -0.030 0.000 0.211 240 L C 2.250 179.174 176.870 0.089 0.000 1.106 240 L CA 0.730 55.601 54.840 0.052 0.000 0.793 240 L CB -0.222 41.851 42.059 0.023 0.000 0.927 240 L HN 0.331 nan 8.230 nan 0.000 0.446 241 I N -0.822 119.818 120.570 0.118 0.000 3.728 241 I HA 0.257 4.409 4.170 -0.030 0.000 0.307 241 I C 0.713 177.064 176.117 0.389 0.000 1.276 241 I CA 0.131 61.573 61.300 0.236 0.000 1.285 241 I CB 0.320 38.464 38.000 0.240 0.000 1.038 241 I HN 0.094 nan 8.210 nan 0.000 0.445 242 G N -0.271 108.678 108.800 0.249 0.000 2.338 242 G HA2 0.143 4.085 3.960 -0.030 0.000 0.295 242 G HA3 0.143 4.085 3.960 -0.030 0.000 0.295 242 G C -1.411 173.589 174.900 0.165 0.000 1.461 242 G CA -0.902 44.365 45.100 0.278 0.000 0.817 242 G HN 0.054 nan 8.290 nan 0.000 0.556 243 E N -0.635 119.685 120.200 0.200 0.000 2.413 243 E HA 0.429 4.761 4.350 -0.030 0.000 0.263 243 E C -0.470 176.196 176.600 0.110 0.000 1.015 243 E CA 0.353 56.884 56.400 0.217 0.000 0.916 243 E CB 1.729 31.649 29.700 0.367 0.000 0.947 243 E HN 0.446 nan 8.360 nan 0.000 0.440 244 I N 2.082 122.709 120.570 0.095 0.000 2.775 244 I HA 0.148 4.300 4.170 -0.030 0.000 0.295 244 I C -1.311 174.787 176.117 -0.031 0.000 1.287 244 I CA -0.745 60.542 61.300 -0.022 0.000 1.029 244 I CB 1.918 39.895 38.000 -0.038 0.000 1.282 244 I HN 0.418 nan 8.210 nan 0.000 0.426 245 N N 5.971 124.580 118.700 -0.151 0.000 2.472 245 N HA 0.276 4.998 4.740 -0.030 0.000 0.277 245 N C -1.298 174.183 175.510 -0.048 0.000 1.081 245 N CA -0.206 52.778 53.050 -0.110 0.000 0.973 245 N CB 1.246 39.616 38.487 -0.194 0.000 1.105 245 N HN 0.522 nan 8.380 nan 0.000 0.470 246 E N 2.203 122.401 120.200 -0.004 0.000 2.155 246 E HA 0.439 4.771 4.350 -0.030 0.000 0.264 246 E C -0.854 175.741 176.600 -0.009 0.000 0.886 246 E CA -0.589 55.807 56.400 -0.008 0.000 0.752 246 E CB 1.442 31.146 29.700 0.006 0.000 1.133 246 E HN 0.265 nan 8.360 nan 0.000 0.414 247 L N 1.927 123.126 121.223 -0.040 0.000 2.370 247 L HA 0.429 4.751 4.340 -0.030 0.000 0.266 247 L C -0.308 176.544 176.870 -0.031 0.000 1.002 247 L CA -0.629 54.192 54.840 -0.031 0.000 0.818 247 L CB 2.007 44.036 42.059 -0.050 0.000 1.325 247 L HN 0.487 nan 8.230 nan 0.000 0.418 248 E N 0.369 120.568 120.200 -0.002 0.000 2.183 248 E HA 0.763 5.095 4.350 -0.030 0.000 0.271 248 E C -0.828 175.783 176.600 0.019 0.000 0.919 248 E CA -0.531 55.872 56.400 0.005 0.000 0.781 248 E CB 1.795 31.503 29.700 0.013 0.000 1.140 248 E HN 0.755 nan 8.360 nan 0.000 0.402 249 G N 2.852 111.663 108.800 0.020 0.000 2.727 249 G HA2 0.288 4.230 3.960 -0.030 0.000 0.289 249 G HA3 0.288 4.230 3.960 -0.030 0.000 0.289 249 G C -1.491 173.429 174.900 0.033 0.000 1.418 249 G CA -0.799 44.324 45.100 0.038 0.000 0.818 249 G HN 0.458 nan 8.290 nan 0.000 0.486 250 K N 0.222 120.644 120.400 0.037 0.000 2.201 250 K HA 0.525 4.827 4.320 -0.030 0.000 0.278 250 K C -0.259 176.360 176.600 0.031 0.000 1.027 250 K CA -0.490 55.814 56.287 0.029 0.000 0.909 250 K CB 1.347 33.862 32.500 0.025 0.000 1.062 250 K HN 0.177 nan 8.250 nan 0.000 0.465 251 V N 4.604 124.532 119.914 0.023 0.000 2.479 251 V HA 0.092 4.194 4.120 -0.030 0.000 0.281 251 V C 0.522 176.627 176.094 0.018 0.000 1.031 251 V CA 0.017 62.330 62.300 0.021 0.000 1.038 251 V CB 0.479 32.310 31.823 0.014 0.000 0.981 251 V HN 1.014 nan 8.190 nan 0.000 0.478 252 T N 0.713 115.279 114.554 0.020 0.000 2.864 252 T HA 0.327 4.659 4.350 -0.030 0.000 0.289 252 T C 0.768 175.475 174.700 0.012 0.000 1.082 252 T CA -0.649 61.459 62.100 0.014 0.000 1.009 252 T CB 1.299 70.175 68.868 0.014 0.000 1.234 252 T HN 0.445 nan 8.240 nan 0.000 0.526 253 N N 0.034 118.739 118.700 0.007 0.000 2.364 253 N HA -0.082 4.640 4.740 -0.030 0.000 0.183 253 N C 1.043 176.557 175.510 0.005 0.000 1.022 253 N CA 0.690 53.743 53.050 0.005 0.000 0.883 253 N CB 0.087 38.576 38.487 0.003 0.000 0.965 253 N HN 0.568 nan 8.380 nan 0.000 0.438 254 E N -0.001 120.203 120.200 0.006 0.000 2.474 254 E HA 0.211 4.543 4.350 -0.030 0.000 0.195 254 E C 1.021 177.627 176.600 0.010 0.000 1.039 254 E CA 0.019 56.421 56.400 0.003 0.000 0.881 254 E CB 0.910 30.608 29.700 -0.003 0.000 0.970 254 E HN 0.333 nan 8.360 nan 0.000 0.486 255 G N -0.064 108.749 108.800 0.022 0.000 2.334 255 G HA2 -0.100 3.842 3.960 -0.030 0.000 0.315 255 G HA3 -0.100 3.842 3.960 -0.030 0.000 0.315 255 G C -1.205 173.730 174.900 0.060 0.000 1.284 255 G CA -0.666 44.460 45.100 0.043 0.000 0.985 255 G HN -0.054 nan 8.290 nan 0.000 0.504 256 V N 0.492 120.468 119.914 0.104 0.000 2.408 256 V HA 0.476 4.578 4.120 -0.030 0.000 0.267 256 V C 0.595 176.785 176.094 0.159 0.000 1.047 256 V CA -0.468 61.900 62.300 0.113 0.000 0.937 256 V CB 1.054 32.938 31.823 0.102 0.000 0.999 256 V HN 0.721 nan 8.190 nan 0.000 0.472 257 V N 7.318 127.291 119.914 0.099 0.000 2.407 257 V HA 0.474 4.576 4.120 -0.030 0.000 0.278 257 V C 0.011 176.161 176.094 0.092 0.000 1.037 257 V CA -0.256 62.093 62.300 0.083 0.000 0.900 257 V CB 1.506 33.353 31.823 0.040 0.000 0.983 257 V HN 0.698 nan 8.190 nan 0.000 0.459 258 I N 4.923 125.559 120.570 0.110 0.000 2.563 258 I HA 0.541 4.693 4.170 -0.030 0.000 0.276 258 I C 0.976 177.131 176.117 0.063 0.000 1.074 258 I CA -0.099 61.263 61.300 0.102 0.000 1.124 258 I CB 1.039 39.142 38.000 0.171 0.000 1.225 258 I HN 0.838 nan 8.210 nan 0.000 0.482 259 G N 4.544 113.366 108.800 0.036 0.000 2.622 259 G HA2 -0.378 3.564 3.960 -0.030 0.000 0.307 259 G HA3 -0.378 3.564 3.960 -0.030 0.000 0.307 259 G C 0.862 175.761 174.900 -0.002 0.000 1.226 259 G CA 0.661 45.771 45.100 0.016 0.000 0.997 259 G HN 0.732 nan 8.290 nan 0.000 0.551 260 S N 0.262 115.952 115.700 -0.016 0.000 2.607 260 S HA 0.449 4.901 4.470 -0.030 0.000 0.224 260 S C 1.002 175.558 174.600 -0.074 0.000 0.969 260 S CA 0.760 58.935 58.200 -0.042 0.000 0.927 260 S CB -0.131 63.042 63.200 -0.045 0.000 0.772 260 S HN 0.633 nan 8.310 nan 0.000 0.533 261 L N 1.397 122.581 121.223 -0.065 0.000 2.334 261 L HA 0.621 4.943 4.340 -0.030 0.000 0.275 261 L C 0.238 177.023 176.870 -0.142 0.000 1.036 261 L CA -0.743 54.002 54.840 -0.158 0.000 0.807 261 L CB 1.435 43.405 42.059 -0.149 0.000 1.231 261 L HN 0.123 nan 8.230 nan 0.000 0.438 262 R N 2.033 122.365 120.500 -0.280 0.000 2.510 262 R HA 0.470 4.792 4.340 -0.030 0.000 0.294 262 R C -1.795 174.345 176.300 -0.266 0.000 1.056 262 R CA -0.465 55.545 56.100 -0.150 0.000 0.918 262 R CB 1.252 31.500 30.300 -0.086 0.000 1.187 262 R HN 0.333 nan 8.270 nan 0.000 0.437 263 F N 5.357 125.295 119.950 -0.019 0.000 2.420 263 F HA 0.400 4.909 4.527 -0.030 0.000 0.342 263 F C -1.408 174.380 175.800 -0.019 0.000 1.113 263 F CA -2.298 55.691 58.000 -0.018 0.000 1.059 263 F CB 1.809 40.798 39.000 -0.017 0.000 1.128 263 F HN 0.361 nan 8.300 nan 0.000 0.475 264 P HA 0.106 nan 4.420 nan 0.000 0.220 264 P C -0.886 176.450 177.300 0.059 0.000 1.806 264 P CA 0.223 63.362 63.100 0.065 0.000 0.976 264 P CB -0.031 31.689 31.700 0.034 0.000 1.952 265 V N -2.793 117.159 119.914 0.065 0.000 3.181 265 V HA 0.905 5.007 4.120 -0.030 0.000 0.308 265 V C -0.743 175.357 176.094 0.011 0.000 1.214 265 V CA -1.150 61.162 62.300 0.020 0.000 1.053 265 V CB 1.926 33.744 31.823 -0.008 0.000 1.069 265 V HN 0.152 nan 8.190 nan 0.000 0.441 266 S N -0.145 115.547 115.700 -0.013 0.000 2.570 266 S HA 0.931 5.383 4.470 -0.030 0.000 0.270 266 S C -1.040 173.544 174.600 -0.027 0.000 1.149 266 S CA 0.121 58.314 58.200 -0.011 0.000 0.837 266 S CB 1.801 64.998 63.200 -0.004 0.000 1.124 266 S HN 2.367 nan 8.310 nan 0.000 0.465 267 V N 0.393 120.296 119.914 -0.018 0.000 3.181 267 V HA 0.689 4.791 4.120 -0.030 0.000 0.308 267 V C 0.683 176.775 176.094 -0.004 0.000 1.214 267 V CA -0.596 61.694 62.300 -0.017 0.000 1.053 267 V CB 1.151 32.965 31.823 -0.016 0.000 1.069 267 V HN 0.743 nan 8.190 nan 0.000 0.441 268 S N 0.668 116.368 115.700 0.000 0.000 2.481 268 S HA 0.023 4.475 4.470 -0.030 0.000 0.231 268 S C 1.028 175.633 174.600 0.007 0.000 0.996 268 S CA 0.857 59.059 58.200 0.004 0.000 0.942 268 S CB -0.366 62.837 63.200 0.005 0.000 0.768 268 S HN 1.171 nan 8.310 nan 0.000 0.520 269 S N 1.449 117.155 115.700 0.010 0.000 2.655 269 S HA 0.258 4.710 4.470 -0.030 0.000 0.265 269 S C 0.346 174.954 174.600 0.012 0.000 1.240 269 S CA -0.697 57.511 58.200 0.013 0.000 0.986 269 S CB 0.455 63.666 63.200 0.018 0.000 0.985 269 S HN 0.032 nan 8.310 nan 0.000 0.562 270 D N 0.431 120.838 120.400 0.012 0.000 2.183 270 D HA 0.094 4.716 4.640 -0.030 0.000 0.203 270 D C 0.654 176.962 176.300 0.014 0.000 0.969 270 D CA 1.104 55.111 54.000 0.012 0.000 0.842 270 D CB 0.047 40.854 40.800 0.011 0.000 0.957 270 D HN 0.464 nan 8.370 nan 0.000 0.484 271 R N -0.565 119.944 120.500 0.016 0.000 2.888 271 R HA 0.780 5.102 4.340 -0.030 0.000 0.266 271 R C -0.937 175.375 176.300 0.020 0.000 1.020 271 R CA -0.813 55.297 56.100 0.018 0.000 0.963 271 R CB 2.498 32.808 30.300 0.018 0.000 1.197 271 R HN -0.080 nan 8.270 nan 0.000 0.481 272 A N 1.543 124.375 122.820 0.019 0.000 2.539 272 A HA 0.610 4.912 4.320 -0.030 0.000 0.296 272 A C -1.245 176.351 177.584 0.020 0.000 1.073 272 A CA -0.710 51.339 52.037 0.020 0.000 0.700 272 A CB 1.398 20.397 19.000 -0.002 0.000 1.296 272 A HN 0.429 nan 8.150 nan 0.000 0.405 273 I N 2.485 123.088 120.570 0.055 0.000 2.336 273 I HA 0.343 4.495 4.170 -0.030 0.000 0.292 273 I C -0.493 175.647 176.117 0.038 0.000 0.991 273 I CA -0.437 60.900 61.300 0.063 0.000 1.227 273 I CB 1.134 39.211 38.000 0.128 0.000 1.366 273 I HN 0.390 nan 8.210 nan 0.000 0.466 274 I N 4.930 125.449 120.570 -0.085 0.000 2.359 274 I HA 0.439 4.591 4.170 -0.030 0.000 0.294 274 I C 0.681 176.711 176.117 -0.145 0.000 0.987 274 I CA -0.217 60.944 61.300 -0.232 0.000 1.225 274 I CB 1.619 39.267 38.000 -0.587 0.000 1.366 274 I HN 0.580 nan 8.210 nan 0.000 0.466 275 G N 6.316 115.059 108.800 -0.095 0.000 2.478 275 G HA2 0.656 4.598 3.960 -0.030 0.000 0.317 275 G HA3 0.656 4.598 3.960 -0.030 0.000 0.317 275 G C -1.412 173.425 174.900 -0.106 0.000 1.259 275 G CA -0.270 44.804 45.100 -0.043 0.000 0.933 275 G HN 0.424 nan 8.290 nan 0.000 0.478 276 I N 1.396 121.902 120.570 -0.106 0.000 2.548 276 I HA 0.439 4.591 4.170 -0.030 0.000 0.287 276 I C 0.100 176.163 176.117 -0.091 0.000 1.103 276 I CA -0.802 60.455 61.300 -0.072 0.000 1.049 276 I CB 1.536 39.526 38.000 -0.017 0.000 1.232 276 I HN 0.478 nan 8.210 nan 0.000 0.429 277 R N 8.135 128.590 120.500 -0.074 0.000 2.641 277 R HA 0.314 4.636 4.340 -0.030 0.000 0.269 277 R C -1.590 174.669 176.300 -0.068 0.000 1.074 277 R CA -1.271 54.779 56.100 -0.083 0.000 1.133 277 R CB 0.249 30.512 30.300 -0.061 0.000 1.029 277 R HN 0.441 nan 8.270 nan 0.000 0.488 278 P HA -0.244 nan 4.420 nan 0.000 0.216 278 P C 0.743 178.106 177.300 0.105 0.000 1.150 278 P CA 1.504 64.541 63.100 -0.106 0.000 0.843 278 P CB 0.075 31.732 31.700 -0.072 0.000 0.787 279 E N 0.049 120.353 120.200 0.173 0.000 2.409 279 E HA -0.158 4.174 4.350 -0.030 0.000 0.198 279 E C 0.382 177.139 176.600 0.263 0.000 1.024 279 E CA 0.969 57.500 56.400 0.218 0.000 0.861 279 E CB -0.795 29.014 29.700 0.182 0.000 0.788 279 E HN 0.259 nan 8.360 nan 0.000 0.521 280 D N 1.029 121.557 120.400 0.214 0.000 2.388 280 D HA 0.174 4.796 4.640 -0.030 0.000 0.221 280 D C -0.367 176.193 176.300 0.433 0.000 1.133 280 D CA -0.040 54.108 54.000 0.247 0.000 0.831 280 D CB 0.999 41.863 40.800 0.106 0.000 0.962 280 D HN -0.031 nan 8.370 nan 0.000 0.502 281 V N 0.639 120.782 119.914 0.382 0.000 2.604 281 V HA 0.395 4.497 4.120 -0.030 0.000 0.305 281 V C -0.105 176.019 176.094 0.050 0.000 1.043 281 V CA -0.870 61.582 62.300 0.253 0.000 0.888 281 V CB 3.085 34.962 31.823 0.091 0.000 0.995 281 V HN -0.170 nan 8.190 nan 0.000 0.429 282 K N 3.873 124.138 120.400 -0.225 0.000 2.464 282 K HA 0.759 5.061 4.320 -0.030 0.000 0.253 282 K C -1.892 174.578 176.600 -0.217 0.000 0.933 282 K CA -0.674 55.323 56.287 -0.483 0.000 0.801 282 K CB 2.035 33.720 32.500 -1.357 0.000 1.271 282 K HN 0.615 nan 8.250 nan 0.000 0.430 283 L N 2.371 123.502 121.223 -0.154 0.000 2.334 283 L HA 0.608 4.930 4.340 -0.030 0.000 0.273 283 L C -0.300 176.526 176.870 -0.074 0.000 1.013 283 L CA -0.744 54.059 54.840 -0.062 0.000 0.816 283 L CB 1.956 43.988 42.059 -0.045 0.000 1.278 283 L HN 0.875 nan 8.230 nan 0.000 0.431 284 S N 0.206 115.899 115.700 -0.012 0.000 2.625 284 S HA 0.497 4.949 4.470 -0.030 0.000 0.271 284 S C -0.178 174.412 174.600 -0.016 0.000 1.161 284 S CA -0.913 57.269 58.200 -0.029 0.000 0.820 284 S CB 2.344 65.532 63.200 -0.019 0.000 1.137 284 S HN 0.484 nan 8.310 nan 0.000 0.470 285 K N -0.021 120.361 120.400 -0.029 0.000 2.334 285 K HA 0.326 4.628 4.320 -0.030 0.000 0.195 285 K C -0.306 176.285 176.600 -0.015 0.000 1.045 285 K CA 0.532 56.801 56.287 -0.030 0.000 1.004 285 K CB -0.089 32.387 32.500 -0.040 0.000 0.837 285 K HN 0.687 nan 8.250 nan 0.000 0.510 286 D N -0.492 119.907 120.400 -0.000 0.000 2.592 286 D HA 0.129 4.751 4.640 -0.030 0.000 0.263 286 D C -0.874 175.459 176.300 0.055 0.000 1.132 286 D CA -0.688 53.320 54.000 0.014 0.000 0.996 286 D CB 2.096 42.895 40.800 -0.001 0.000 1.442 286 D HN -0.181 nan 8.370 nan 0.000 0.486 287 V N 0.150 120.106 119.914 0.069 0.000 2.843 287 V HA 0.349 4.451 4.120 -0.030 0.000 0.305 287 V C 0.769 176.896 176.094 0.054 0.000 1.065 287 V CA -0.363 62.023 62.300 0.143 0.000 1.116 287 V CB 0.013 31.909 31.823 0.122 0.000 0.968 287 V HN 0.455 nan 8.190 nan 0.000 0.487 288 I N 0.951 121.516 120.570 -0.008 0.000 2.918 288 I HA 0.588 4.740 4.170 -0.030 0.000 0.316 288 I C 0.084 176.156 176.117 -0.074 0.000 1.001 288 I CA -1.006 60.204 61.300 -0.150 0.000 1.142 288 I CB 1.489 39.247 38.000 -0.403 0.000 1.356 288 I HN 0.567 nan 8.210 nan 0.000 0.524 289 K N 2.634 122.995 120.400 -0.064 0.000 2.459 289 K HA 0.321 4.623 4.320 -0.030 0.000 0.218 289 K C -1.356 175.243 176.600 -0.002 0.000 1.067 289 K CA -0.191 56.087 56.287 -0.015 0.000 1.045 289 K CB 0.210 32.705 32.500 -0.008 0.000 1.623 289 K HN 0.574 nan 8.250 nan 0.000 0.509 290 D N 1.837 122.248 120.400 0.019 0.000 2.312 290 D HA 0.000 4.622 4.640 -0.030 0.000 0.229 290 D C 0.003 176.374 176.300 0.119 0.000 1.337 290 D CA -0.390 53.656 54.000 0.078 0.000 0.964 290 D CB 0.847 41.728 40.800 0.135 0.000 1.456 290 D HN 0.441 nan 8.370 nan 0.000 0.547 291 D N 0.289 120.737 120.400 0.080 0.000 2.392 291 D HA -0.117 4.505 4.640 -0.030 0.000 0.228 291 D C 1.242 177.574 176.300 0.052 0.000 1.003 291 D CA 0.630 54.675 54.000 0.074 0.000 0.917 291 D CB 0.198 41.024 40.800 0.043 0.000 0.890 291 D HN 0.147 nan 8.370 nan 0.000 0.532 292 S N -1.867 113.847 115.700 0.023 0.000 2.593 292 S HA 0.099 4.551 4.470 -0.030 0.000 0.217 292 S C -0.182 174.274 174.600 -0.240 0.000 0.966 292 S CA -0.772 57.354 58.200 -0.123 0.000 0.914 292 S CB -0.489 62.584 63.200 -0.212 0.000 0.776 292 S HN 0.350 nan 8.310 nan 0.000 0.523 293 W N 1.191 122.507 121.300 0.026 0.000 2.761 293 W HA 0.705 5.347 4.660 -0.030 0.000 0.340 293 W C -0.482 176.150 176.519 0.188 0.000 1.072 293 W CA -1.328 56.067 57.345 0.084 0.000 1.215 293 W CB 1.319 30.775 29.460 -0.006 0.000 1.420 293 W HN 0.107 nan 8.180 nan 0.000 0.519 294 I N 0.966 121.825 120.570 0.482 0.000 2.569 294 I HA 0.571 4.723 4.170 -0.030 0.000 0.296 294 I C -0.958 175.263 176.117 0.174 0.000 1.028 294 I CA -1.366 60.114 61.300 0.300 0.000 1.082 294 I CB 1.353 39.432 38.000 0.132 0.000 1.264 294 I HN 0.117 nan 8.210 nan 0.000 0.429 295 L N 5.602 126.764 121.223 -0.102 0.000 2.416 295 L HA 0.279 4.601 4.340 -0.030 0.000 0.272 295 L C 0.805 177.493 176.870 -0.305 0.000 1.161 295 L CA 0.338 54.883 54.840 -0.491 0.000 0.845 295 L CB 1.633 43.406 42.059 -0.478 0.000 1.119 295 L HN 0.694 nan 8.230 nan 0.000 0.464 296 V N 1.413 121.106 119.914 -0.368 0.000 3.556 296 V HA 0.836 4.938 4.120 -0.030 0.000 0.287 296 V C 0.632 176.502 176.094 -0.373 0.000 1.422 296 V CA 0.545 62.595 62.300 -0.417 0.000 1.038 296 V CB -0.282 31.120 31.823 -0.702 0.000 0.850 296 V HN 1.051 nan 8.190 nan 0.000 0.437 297 G N 0.539 109.150 108.800 -0.316 0.000 2.320 297 G HA2 0.152 4.094 3.960 -0.030 0.000 0.274 297 G HA3 0.152 4.094 3.960 -0.030 0.000 0.274 297 G C -1.400 173.384 174.900 -0.193 0.000 1.324 297 G CA -0.637 44.326 45.100 -0.229 0.000 0.957 297 G HN 0.345 nan 8.290 nan 0.000 0.481 298 K N -0.442 119.877 120.400 -0.134 0.000 2.118 298 K HA 0.723 5.025 4.320 -0.030 0.000 0.254 298 K C 0.258 176.812 176.600 -0.077 0.000 0.961 298 K CA -0.073 56.154 56.287 -0.100 0.000 0.876 298 K CB 1.969 34.423 32.500 -0.076 0.000 1.077 298 K HN 1.070 nan 8.250 nan 0.000 0.440 299 G N 0.592 109.355 108.800 -0.061 0.000 2.687 299 G HA2 0.470 4.412 3.960 -0.030 0.000 0.291 299 G HA3 0.470 4.412 3.960 -0.030 0.000 0.291 299 G C -1.750 173.127 174.900 -0.039 0.000 1.420 299 G CA -0.559 44.517 45.100 -0.040 0.000 0.796 299 G HN 0.401 nan 8.290 nan 0.000 0.485 300 K N 0.082 120.465 120.400 -0.027 0.000 2.427 300 K HA 0.577 4.879 4.320 -0.030 0.000 0.252 300 K C -0.748 175.837 176.600 -0.025 0.000 0.931 300 K CA -0.618 55.649 56.287 -0.033 0.000 0.793 300 K CB 2.446 34.932 32.500 -0.024 0.000 1.211 300 K HN 0.283 nan 8.250 nan 0.000 0.426 301 V N 5.298 125.187 119.914 -0.043 0.000 2.529 301 V HA -0.005 4.097 4.120 -0.030 0.000 0.292 301 V C 1.347 177.437 176.094 -0.007 0.000 1.028 301 V CA 0.387 62.670 62.300 -0.027 0.000 1.074 301 V CB 1.042 32.833 31.823 -0.054 0.000 0.958 301 V HN 0.883 nan 8.190 nan 0.000 0.481 302 K N 4.473 124.881 120.400 0.013 0.000 2.141 302 K HA 0.287 4.589 4.320 -0.030 0.000 0.202 302 K C 0.189 176.805 176.600 0.028 0.000 1.045 302 K CA 0.613 56.913 56.287 0.021 0.000 0.971 302 K CB 0.744 33.261 32.500 0.028 0.000 0.795 302 K HN 0.469 nan 8.250 nan 0.000 0.459 303 V N 0.984 120.918 119.914 0.034 0.000 3.147 303 V HA 0.377 4.479 4.120 -0.030 0.000 0.299 303 V C -1.943 174.185 176.094 0.055 0.000 1.302 303 V CA -0.929 61.396 62.300 0.041 0.000 1.015 303 V CB 1.979 33.823 31.823 0.035 0.000 1.086 303 V HN 0.138 nan 8.190 nan 0.000 0.437 304 I N 4.263 124.877 120.570 0.074 0.000 2.474 304 I HA 0.782 4.934 4.170 -0.030 0.000 0.294 304 I C 0.584 176.789 176.117 0.146 0.000 1.005 304 I CA -0.327 61.044 61.300 0.119 0.000 1.113 304 I CB 2.039 40.115 38.000 0.127 0.000 1.289 304 I HN 0.773 nan 8.210 nan 0.000 0.436 305 G N 3.585 112.492 108.800 0.178 0.000 2.568 305 G HA2 0.567 4.509 3.960 -0.030 0.000 0.313 305 G HA3 0.567 4.509 3.960 -0.030 0.000 0.313 305 G C -2.184 172.901 174.900 0.308 0.000 1.227 305 G CA -0.344 44.869 45.100 0.188 0.000 0.979 305 G HN 0.434 nan 8.290 nan 0.000 0.486 306 Y N 0.716 121.064 120.300 0.080 0.000 2.329 306 Y HA 0.544 5.076 4.550 -0.030 0.000 0.328 306 Y C -0.463 175.420 175.900 -0.029 0.000 0.992 306 Y CA -0.896 57.195 58.100 -0.015 0.000 1.151 306 Y CB 1.525 39.958 38.460 -0.044 0.000 1.150 306 Y HN 0.702 nan 8.280 nan 0.000 0.450 307 Q N 3.950 123.490 119.800 -0.432 0.000 2.320 307 Q HA 0.578 4.900 4.340 -0.030 0.000 0.272 307 Q C 0.113 175.846 176.000 -0.446 0.000 1.023 307 Q CA -0.759 54.819 55.803 -0.375 0.000 0.855 307 Q CB 1.889 30.557 28.738 -0.116 0.000 1.367 307 Q HN 1.130 nan 8.270 nan 0.000 0.406 308 G N 1.100 109.655 108.800 -0.409 0.000 2.225 308 G HA2 -0.102 3.840 3.960 -0.030 0.000 0.267 308 G HA3 -0.102 3.840 3.960 -0.030 0.000 0.267 308 G C 0.891 175.579 174.900 -0.353 0.000 1.024 308 G CA 0.625 45.533 45.100 -0.319 0.000 0.784 308 G HN 2.113 nan 8.290 nan 0.000 0.507 309 G N -2.143 106.315 108.800 -0.569 0.000 2.162 309 G HA2 -0.219 3.723 3.960 -0.030 0.000 0.260 309 G HA3 -0.219 3.723 3.960 -0.030 0.000 0.260 309 G C 0.337 175.037 174.900 -0.333 0.000 0.976 309 G CA 0.886 45.747 45.100 -0.399 0.000 0.655 309 G HN 1.389 nan 8.290 nan 0.000 0.533 310 L N -0.966 120.002 121.223 -0.426 0.000 2.319 310 L HA 0.766 5.088 4.340 -0.030 0.000 0.267 310 L C -0.007 176.747 176.870 -0.193 0.000 1.011 310 L CA -1.376 53.346 54.840 -0.196 0.000 0.818 310 L CB 1.490 43.546 42.059 -0.005 0.000 1.316 310 L HN -0.007 nan 8.230 nan 0.000 0.432 311 F N 0.722 120.836 119.950 0.273 0.000 2.410 311 F HA 0.414 4.923 4.527 -0.030 0.000 0.349 311 F C 0.511 176.455 175.800 0.241 0.000 1.117 311 F CA -0.420 57.745 58.000 0.273 0.000 1.104 311 F CB 0.989 40.115 39.000 0.210 0.000 1.122 311 F HN 0.289 nan 8.300 nan 0.000 0.483 312 R N 5.151 125.860 120.500 0.348 0.000 2.204 312 R HA 0.495 4.817 4.340 -0.030 0.000 0.341 312 R C -1.177 175.189 176.300 0.110 0.000 1.035 312 R CA -0.288 55.881 56.100 0.115 0.000 0.887 312 R CB 0.151 30.482 30.300 0.053 0.000 1.114 312 R HN 0.708 nan 8.270 nan 0.000 0.473 313 I N 3.927 124.551 120.570 0.091 0.000 2.312 313 I HA 0.198 4.350 4.170 -0.030 0.000 0.290 313 I C -0.060 176.108 176.117 0.086 0.000 1.008 313 I CA -0.480 60.873 61.300 0.088 0.000 1.226 313 I CB 2.013 40.058 38.000 0.074 0.000 1.371 313 I HN 0.467 nan 8.210 nan 0.000 0.468 314 T N 7.443 122.046 114.554 0.082 0.000 2.795 314 T HA 0.632 4.964 4.350 -0.030 0.000 0.282 314 T C -0.161 174.577 174.700 0.064 0.000 0.980 314 T CA -0.334 61.828 62.100 0.103 0.000 1.012 314 T CB 1.070 69.991 68.868 0.088 0.000 0.936 314 T HN 0.467 nan 8.240 nan 0.000 0.457 315 I N 0.470 121.077 120.570 0.061 0.000 2.957 315 I HA 0.907 5.059 4.170 -0.030 0.000 0.310 315 I C 0.052 176.194 176.117 0.041 0.000 1.063 315 I CA -0.851 60.469 61.300 0.034 0.000 1.033 315 I CB 2.312 40.321 38.000 0.016 0.000 1.230 315 I HN 0.594 nan 8.210 nan 0.000 0.447 316 T N 0.181 114.751 114.554 0.027 0.000 2.916 316 T HA 0.751 5.083 4.350 -0.030 0.000 0.292 316 T C -2.898 171.812 174.700 0.018 0.000 1.055 316 T CA -2.158 59.960 62.100 0.031 0.000 1.009 316 T CB 1.713 70.599 68.868 0.029 0.000 1.118 316 T HN 0.496 nan 8.240 nan 0.000 0.497 317 P HA 0.356 nan 4.420 nan 0.000 0.272 317 P C -0.510 176.791 177.300 0.001 0.000 1.240 317 P CA -0.707 62.397 63.100 0.007 0.000 0.791 317 P CB 0.289 32.001 31.700 0.021 0.000 0.978 318 L N 1.691 122.907 121.223 -0.010 0.000 2.439 318 L HA 0.097 4.419 4.340 -0.030 0.000 0.269 318 L C 1.032 177.900 176.870 -0.002 0.000 1.179 318 L CA 1.027 55.862 54.840 -0.009 0.000 0.828 318 L CB -0.874 41.175 42.059 -0.017 0.000 1.106 318 L HN 0.519 nan 8.230 nan 0.000 0.467 319 D N 0.265 120.666 120.400 0.001 0.000 2.870 319 D HA -0.198 4.424 4.640 -0.030 0.000 0.228 319 D C -0.513 175.794 176.300 0.011 0.000 1.147 319 D CA 1.258 55.261 54.000 0.005 0.000 0.757 319 D CB -0.662 40.139 40.800 0.002 0.000 1.091 319 D HN 0.569 nan 8.370 nan 0.000 0.429 320 S N -1.237 114.471 115.700 0.015 0.000 2.537 320 S HA 0.436 4.888 4.470 -0.030 0.000 0.271 320 S C 0.004 174.619 174.600 0.023 0.000 1.148 320 S CA -0.538 57.675 58.200 0.022 0.000 0.868 320 S CB 1.617 64.835 63.200 0.031 0.000 1.115 320 S HN 0.115 nan 8.310 nan 0.000 0.461 321 E N 0.962 121.178 120.200 0.026 0.000 2.481 321 E HA 0.127 4.459 4.350 -0.030 0.000 0.198 321 E C -0.333 176.288 176.600 0.035 0.000 1.027 321 E CA -0.178 56.239 56.400 0.027 0.000 0.900 321 E CB 0.350 30.064 29.700 0.023 0.000 0.993 321 E HN 0.528 nan 8.360 nan 0.000 0.482 322 E N 1.704 121.928 120.200 0.040 0.000 2.413 322 E HA 0.063 4.395 4.350 -0.030 0.000 0.263 322 E C -0.188 176.447 176.600 0.058 0.000 1.015 322 E CA 0.628 57.057 56.400 0.048 0.000 0.916 322 E CB 0.740 30.472 29.700 0.053 0.000 0.947 322 E HN 0.194 nan 8.360 nan 0.000 0.440 323 E N 1.521 121.762 120.200 0.068 0.000 2.207 323 E HA 0.570 4.902 4.350 -0.030 0.000 0.270 323 E C -0.313 176.344 176.600 0.095 0.000 0.927 323 E CA -0.619 55.833 56.400 0.087 0.000 0.799 323 E CB 1.807 31.573 29.700 0.110 0.000 1.172 323 E HN 0.298 nan 8.360 nan 0.000 0.404 324 I N 3.040 123.664 120.570 0.091 0.000 2.499 324 I HA 0.349 4.501 4.170 -0.030 0.000 0.288 324 I C -0.969 175.193 176.117 0.075 0.000 1.048 324 I CA -0.898 60.424 61.300 0.036 0.000 1.062 324 I CB 0.989 39.005 38.000 0.027 0.000 1.238 324 I HN 0.460 nan 8.210 nan 0.000 0.426 325 F N 3.468 123.401 119.950 -0.028 0.000 2.556 325 F HA 0.911 5.420 4.527 -0.030 0.000 0.327 325 F C -0.295 175.424 175.800 -0.135 0.000 1.059 325 F CA -0.674 57.271 58.000 -0.092 0.000 0.953 325 F CB 1.914 40.833 39.000 -0.135 0.000 1.227 325 F HN 0.335 nan 8.300 nan 0.000 0.478 326 T N 0.475 114.996 114.554 -0.054 0.000 2.816 326 T HA 0.547 4.879 4.350 -0.030 0.000 0.299 326 T C -2.063 172.526 174.700 -0.186 0.000 1.230 326 T CA -0.645 61.375 62.100 -0.133 0.000 1.007 326 T CB 0.983 69.834 68.868 -0.029 0.000 1.289 326 T HN 0.589 nan 8.240 nan 0.000 0.508 327 Y N 0.793 121.203 120.300 0.184 0.000 2.409 327 Y HA 0.712 5.244 4.550 -0.030 0.000 0.339 327 Y C 0.533 176.528 175.900 0.158 0.000 1.033 327 Y CA -0.500 57.706 58.100 0.177 0.000 1.094 327 Y CB 2.247 40.793 38.460 0.143 0.000 1.210 327 Y HN 0.587 nan 8.280 nan 0.000 0.456 328 S N 0.283 116.195 115.700 0.354 0.000 2.570 328 S HA 0.274 4.726 4.470 -0.030 0.000 0.270 328 S C -0.289 174.530 174.600 0.365 0.000 1.149 328 S CA -0.744 57.633 58.200 0.295 0.000 0.837 328 S CB 1.258 64.600 63.200 0.237 0.000 1.124 328 S HN 0.722 nan 8.310 nan 0.000 0.465 329 D N 0.916 121.513 120.400 0.328 0.000 2.183 329 D HA 0.078 4.700 4.640 -0.030 0.000 0.203 329 D C 0.170 176.745 176.300 0.459 0.000 0.969 329 D CA 1.266 55.477 54.000 0.352 0.000 0.842 329 D CB -0.031 40.974 40.800 0.342 0.000 0.957 329 D HN 0.561 nan 8.370 nan 0.000 0.484 330 H N -0.468 118.764 119.070 0.270 0.000 2.679 330 H HA 0.314 4.852 4.556 -0.030 0.000 0.367 330 H C -2.177 173.088 175.328 -0.104 0.000 1.162 330 H CA -1.785 54.325 56.048 0.103 0.000 1.181 330 H CB 2.560 32.336 29.762 0.025 0.000 1.693 330 H HN -0.076 nan 8.280 nan 0.000 0.538 331 P HA 0.309 nan 4.420 nan 0.000 0.279 331 P C -0.533 176.682 177.300 -0.142 0.000 1.252 331 P CA -0.444 62.395 63.100 -0.436 0.000 0.811 331 P CB 1.519 32.759 31.700 -0.767 0.000 1.035 332 I N 1.865 122.375 120.570 -0.099 0.000 2.439 332 I HA 0.227 4.379 4.170 -0.030 0.000 0.285 332 I C 1.150 177.216 176.117 -0.085 0.000 1.021 332 I CA -0.930 60.320 61.300 -0.083 0.000 1.091 332 I CB 1.055 39.003 38.000 -0.088 0.000 1.242 332 I HN 0.470 nan 8.210 nan 0.000 0.439 333 H N 4.017 123.046 119.070 -0.067 0.000 2.757 333 H HA 0.194 4.732 4.556 -0.030 0.000 0.370 333 H C 0.089 175.398 175.328 -0.031 0.000 1.172 333 H CA -0.459 55.555 56.048 -0.057 0.000 1.426 333 H CB 1.052 30.781 29.762 -0.055 0.000 1.438 333 H HN 0.515 nan 8.280 nan 0.000 0.612 334 S N 0.537 116.307 115.700 0.118 0.000 2.552 334 S HA 0.241 4.693 4.470 -0.030 0.000 0.289 334 S C 1.394 176.023 174.600 0.049 0.000 1.304 334 S CA 0.917 59.152 58.200 0.057 0.000 1.063 334 S CB -0.692 62.552 63.200 0.074 0.000 0.848 334 S HN 1.124 nan 8.310 nan 0.000 0.499 335 G N 3.372 112.162 108.800 -0.016 0.000 2.217 335 G HA2 -0.180 3.762 3.960 -0.030 0.000 0.246 335 G HA3 -0.180 3.762 3.960 -0.030 0.000 0.246 335 G C -0.064 174.782 174.900 -0.090 0.000 0.990 335 G CA 0.127 45.214 45.100 -0.021 0.000 0.627 335 G HN 0.689 nan 8.290 nan 0.000 0.522 336 E N 1.587 121.658 120.200 -0.215 0.000 2.373 336 E HA 0.294 4.626 4.350 -0.030 0.000 0.267 336 E C 0.461 176.979 176.600 -0.137 0.000 1.032 336 E CA 0.056 56.304 56.400 -0.253 0.000 0.889 336 E CB 0.602 30.049 29.700 -0.422 0.000 0.984 336 E HN 0.627 nan 8.360 nan 0.000 0.425 337 E N 1.121 121.260 120.200 -0.102 0.000 2.283 337 E HA 0.300 4.632 4.350 -0.030 0.000 0.278 337 E C -0.202 176.354 176.600 -0.074 0.000 1.027 337 E CA -0.507 55.850 56.400 -0.072 0.000 0.843 337 E CB 1.400 31.067 29.700 -0.054 0.000 1.062 337 E HN 0.258 nan 8.360 nan 0.000 0.401 338 V N 0.242 120.117 119.914 -0.065 0.000 3.130 338 V HA 0.543 4.645 4.120 -0.030 0.000 0.310 338 V C -0.595 175.462 176.094 -0.060 0.000 1.158 338 V CA -1.191 61.074 62.300 -0.059 0.000 1.029 338 V CB 1.397 33.186 31.823 -0.056 0.000 1.057 338 V HN 0.498 nan 8.190 nan 0.000 0.436 339 L N 1.886 123.079 121.223 -0.050 0.000 2.357 339 L HA 0.714 5.036 4.340 -0.030 0.000 0.273 339 L C -0.633 176.189 176.870 -0.080 0.000 1.080 339 L CA -0.839 53.945 54.840 -0.093 0.000 0.803 339 L CB 1.760 43.768 42.059 -0.084 0.000 1.174 339 L HN 0.534 nan 8.230 nan 0.000 0.443 340 V N 2.568 122.374 119.914 -0.180 0.000 2.378 340 V HA 0.378 4.480 4.120 -0.030 0.000 0.288 340 V C -0.856 175.102 176.094 -0.227 0.000 1.016 340 V CA -0.599 61.627 62.300 -0.125 0.000 0.840 340 V CB 1.202 32.957 31.823 -0.113 0.000 0.994 340 V HN 0.411 nan 8.190 nan 0.000 0.431 341 Y N 3.424 123.673 120.300 -0.086 0.000 2.446 341 Y HA 0.776 5.308 4.550 -0.030 0.000 0.338 341 Y C 0.255 176.260 175.900 0.176 0.000 1.055 341 Y CA -0.744 57.361 58.100 0.008 0.000 1.101 341 Y CB 2.272 40.677 38.460 -0.091 0.000 1.221 341 Y HN 0.561 nan 8.280 nan 0.000 0.460 342 V N -0.294 119.911 119.914 0.485 0.000 3.160 342 V HA 0.672 4.774 4.120 -0.030 0.000 0.310 342 V C -0.830 175.525 176.094 0.435 0.000 1.181 342 V CA -1.561 61.050 62.300 0.518 0.000 1.047 342 V CB 2.098 34.118 31.823 0.329 0.000 1.068 342 V HN 0.606 nan 8.190 nan 0.000 0.441 343 R N 1.812 122.412 120.500 0.165 0.000 2.242 343 R HA 0.275 4.597 4.340 -0.030 0.000 0.334 343 R C 1.015 177.319 176.300 0.006 0.000 1.071 343 R CA -0.021 56.018 56.100 -0.101 0.000 0.922 343 R CB 0.624 30.784 30.300 -0.233 0.000 1.023 343 R HN 0.965 nan 8.270 nan 0.000 0.458 344 K N 2.165 122.573 120.400 0.013 0.000 2.074 344 K HA -0.206 4.096 4.320 -0.030 0.000 0.209 344 K C 0.709 177.313 176.600 0.007 0.000 1.048 344 K CA 2.248 58.555 56.287 0.034 0.000 0.926 344 K CB 0.169 32.684 32.500 0.025 0.000 0.713 344 K HN 0.532 nan 8.250 nan 0.000 0.444 345 D N -0.184 120.201 120.400 -0.025 0.000 2.363 345 D HA -0.104 4.518 4.640 -0.030 0.000 0.226 345 D C 0.767 177.049 176.300 -0.030 0.000 1.020 345 D CA 0.681 54.663 54.000 -0.029 0.000 0.892 345 D CB 0.173 40.950 40.800 -0.038 0.000 0.900 345 D HN 0.083 nan 8.370 nan 0.000 0.531 346 K N 0.127 120.512 120.400 -0.025 0.000 2.358 346 K HA 0.241 4.543 4.320 -0.030 0.000 0.200 346 K C 0.503 177.088 176.600 -0.026 0.000 1.030 346 K CA -0.392 55.881 56.287 -0.024 0.000 1.097 346 K CB 0.995 33.484 32.500 -0.019 0.000 0.862 346 K HN 0.284 nan 8.250 nan 0.000 0.534 347 I N 2.667 123.227 120.570 -0.016 0.000 2.517 347 I HA -0.040 4.112 4.170 -0.030 0.000 0.285 347 I C 0.114 176.161 176.117 -0.118 0.000 1.106 347 I CA 0.290 61.565 61.300 -0.043 0.000 1.402 347 I CB 0.251 38.258 38.000 0.012 0.000 1.399 347 I HN -0.224 nan 8.210 nan 0.000 0.535 348 K N 5.738 126.038 120.400 -0.165 0.000 2.159 348 K HA 0.670 4.971 4.320 -0.030 0.000 0.266 348 K C -0.978 175.373 176.600 -0.415 0.000 0.975 348 K CA -0.636 55.478 56.287 -0.289 0.000 0.865 348 K CB 2.613 35.020 32.500 -0.156 0.000 1.087 348 K HN 0.321 nan 8.250 nan 0.000 0.446 349 V N 4.631 124.150 119.914 -0.658 0.000 2.841 349 V HA 0.652 4.754 4.120 -0.030 0.000 0.310 349 V C -1.882 173.702 176.094 -0.851 0.000 1.090 349 V CA -0.652 61.322 62.300 -0.543 0.000 0.930 349 V CB 1.100 32.758 31.823 -0.274 0.000 1.014 349 V HN 0.653 nan 8.190 nan 0.000 0.425 350 F N 2.438 122.356 119.950 -0.054 0.000 2.588 350 F HA 0.552 5.061 4.527 -0.030 0.000 0.310 350 F C 0.254 176.035 175.800 -0.032 0.000 1.082 350 F CA -0.784 57.193 58.000 -0.038 0.000 0.929 350 F CB 1.765 40.742 39.000 -0.039 0.000 1.254 350 F HN 0.417 nan 8.300 nan 0.000 0.455 351 E N 2.003 122.298 120.200 0.157 0.000 2.392 351 E HA 0.114 4.446 4.350 -0.030 0.000 0.264 351 E C -0.318 176.332 176.600 0.083 0.000 1.024 351 E CA -0.242 56.210 56.400 0.085 0.000 0.903 351 E CB 1.222 30.958 29.700 0.061 0.000 0.963 351 E HN 0.416 nan 8.360 nan 0.000 0.432 352 K N 0.000 120.431 120.400 0.052 0.000 2.780 352 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 352 K CA 0.000 56.308 56.287 0.035 0.000 0.838 352 K CB 0.000 32.516 32.500 0.027 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543