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 2i71_1_A DATA FIRST_RESID -2 DATA SEQUENCE FQGXASIVFS TIGNPKGYQK VTYEIDGEKF ESNVSVLALR DLLKVDKTVV DATA SEQUENCE ILGISVADVY NcKYADYRSC KEcIIQNSKN DLGISESYVV APNVYQKFKG DATA SEQUENCE KPDHYFTYIY YHSLRILEKE GINEVFIDTT HGINYXGVLA KEAIQLAVSA DATA SEQUENCE YAAKSEKEVK VSLYNSDPVG KDVSDTVKLH EIEAIKISPL SGLKYVTYQI DATA SEQUENCE LNKDKNFFNK IFSDSVNAIP RFATALDNGL FIYLSEKDSS LHLKRLEDDL DATA SEQUENCE SKDPLLTPSE NEINVVYKDX KYALSHALFY VISRFSGNVD LDTLRHYAET DATA SEQUENCE YADKVTRAII ENEVDKIEKY QXGSERKLLG EYXXXXXXXX XXRILYAHGG DATA SEQUENCE LPYAGTYVYK EKDKVYVTYG DKIDEIERQI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.808 175.800 0.014 0.000 0.967 -2 F CA 0.000 58.006 58.000 0.010 0.000 1.383 -2 F CB 0.000 39.009 39.000 0.015 0.000 1.145 -1 Q N 2.991 122.271 119.800 -0.866 0.000 2.164 -1 Q HA 0.682 5.021 4.340 -0.000 0.000 0.165 -1 Q C 0.645 176.339 176.000 -0.509 0.000 0.570 -1 Q CA 0.235 55.745 55.803 -0.487 0.000 0.759 -1 Q CB 0.227 28.742 28.738 -0.372 0.000 1.059 -1 Q HN 1.456 nan 8.270 nan 0.000 0.464 3 S N 0.449 116.186 115.700 0.062 0.000 2.578 3 S HA 0.899 5.369 4.470 -0.000 0.000 0.301 3 S C -0.384 174.253 174.600 0.061 0.000 1.091 3 S CA -0.568 57.687 58.200 0.091 0.000 1.032 3 S CB 1.659 64.980 63.200 0.202 0.000 1.064 3 S HN 1.730 nan 8.310 nan 0.000 0.508 4 I N 1.213 121.828 120.570 0.076 0.000 2.752 4 I HA 0.645 4.815 4.170 -0.000 0.000 0.295 4 I C -1.694 174.447 176.117 0.040 0.000 1.219 4 I CA -1.004 60.268 61.300 -0.046 0.000 1.030 4 I CB 2.095 39.985 38.000 -0.184 0.000 1.259 4 I HN 0.677 nan 8.210 nan 0.000 0.423 5 V N 7.331 127.188 119.914 -0.095 0.000 2.448 5 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 5 V C -1.346 174.609 176.094 -0.231 0.000 1.025 5 V CA -0.255 62.037 62.300 -0.013 0.000 0.859 5 V CB 1.598 33.398 31.823 -0.038 0.000 0.988 5 V HN 0.558 nan 8.190 nan 0.000 0.431 6 F N 4.751 124.718 119.950 0.028 0.000 2.415 6 F HA 0.643 5.170 4.527 -0.000 0.000 0.348 6 F C 0.618 176.430 175.800 0.020 0.000 1.119 6 F CA 0.002 58.004 58.000 0.003 0.000 1.069 6 F CB 2.022 41.026 39.000 0.006 0.000 1.124 6 F HN 0.490 nan 8.300 nan 0.000 0.472 7 S N 1.776 117.566 115.700 0.150 0.000 2.561 7 S HA 0.431 4.900 4.470 -0.000 0.000 0.303 7 S C -0.548 174.138 174.600 0.144 0.000 1.110 7 S CA -0.773 57.498 58.200 0.117 0.000 1.034 7 S CB 0.686 63.917 63.200 0.051 0.000 1.010 7 S HN 0.686 nan 8.310 nan 0.000 0.482 8 T N 3.688 118.339 114.554 0.161 0.000 2.737 8 T HA 0.526 4.876 4.350 -0.000 0.000 0.296 8 T C -0.112 174.696 174.700 0.180 0.000 0.922 8 T CA -0.619 61.587 62.100 0.178 0.000 1.079 8 T CB -0.067 68.910 68.868 0.181 0.000 0.892 8 T HN 0.403 nan 8.240 nan 0.000 0.514 9 I N 3.800 124.475 120.570 0.176 0.000 2.362 9 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 9 I C 1.316 177.520 176.117 0.145 0.000 0.994 9 I CA -0.707 60.718 61.300 0.210 0.000 1.158 9 I CB 0.971 39.084 38.000 0.188 0.000 1.315 9 I HN 0.941 nan 8.210 nan 0.000 0.451 10 G N 5.150 114.059 108.800 0.183 0.000 2.551 10 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 10 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 10 G C 0.594 175.477 174.900 -0.029 0.000 1.137 10 G CA 0.249 45.375 45.100 0.044 0.000 0.798 10 G HN 0.521 nan 8.290 nan 0.000 0.536 11 N N -0.187 118.521 118.700 0.012 0.000 2.549 11 N HA 0.283 5.023 4.740 -0.000 0.000 0.281 11 N C -2.125 173.261 175.510 -0.207 0.000 1.084 11 N CA -2.046 50.896 53.050 -0.179 0.000 0.862 11 N CB 2.706 40.990 38.487 -0.337 0.000 1.333 11 N HN -0.163 nan 8.380 nan 0.000 0.523 12 P HA -0.013 nan 4.420 nan 0.000 0.237 12 P C 0.459 177.756 177.300 -0.005 0.000 1.178 12 P CA 0.504 63.604 63.100 -0.000 0.000 0.766 12 P CB 0.517 32.285 31.700 0.113 0.000 0.876 13 K N -0.031 120.283 120.400 -0.143 0.000 2.432 13 K HA 0.150 4.470 4.320 -0.000 0.000 0.196 13 K C 1.504 177.972 176.600 -0.220 0.000 1.038 13 K CA 0.797 57.004 56.287 -0.134 0.000 0.986 13 K CB -0.815 31.577 32.500 -0.179 0.000 0.782 13 K HN 0.274 nan 8.250 nan 0.000 0.485 14 G N 0.423 108.975 108.800 -0.414 0.000 2.681 14 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 14 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 14 G C -0.995 173.387 174.900 -0.864 0.000 1.353 14 G CA -0.550 44.248 45.100 -0.502 0.000 0.872 14 G HN 0.132 nan 8.290 nan 0.000 0.557 15 Y N -0.836 119.421 120.300 -0.072 0.000 2.638 15 Y HA 0.601 5.151 4.550 -0.001 0.000 0.339 15 Y C 0.678 176.585 175.900 0.011 0.000 1.084 15 Y CA -0.880 57.199 58.100 -0.036 0.000 1.068 15 Y CB 1.093 39.526 38.460 -0.044 0.000 1.294 15 Y HN 0.644 nan 8.280 nan 0.000 0.480 16 Q N 1.891 121.801 119.800 0.184 0.000 2.310 16 Q HA -0.073 4.266 4.340 -0.000 0.000 0.315 16 Q C -0.317 175.750 176.000 0.112 0.000 1.081 16 Q CA 0.548 56.416 55.803 0.108 0.000 0.981 16 Q CB 0.544 29.334 28.738 0.087 0.000 1.184 16 Q HN 0.553 nan 8.270 nan 0.000 0.389 17 K N 1.829 122.268 120.400 0.065 0.000 2.451 17 K HA 0.111 4.431 4.320 -0.000 0.000 0.280 17 K C -0.259 176.336 176.600 -0.009 0.000 1.020 17 K CA -0.175 56.141 56.287 0.047 0.000 1.008 17 K CB 0.290 32.798 32.500 0.013 0.000 0.917 17 K HN 0.432 nan 8.250 nan 0.000 0.478 18 V N 0.300 120.178 119.914 -0.059 0.000 3.130 18 V HA 0.479 4.599 4.120 -0.000 0.000 0.310 18 V C -0.630 175.312 176.094 -0.253 0.000 1.158 18 V CA -0.881 61.291 62.300 -0.213 0.000 1.029 18 V CB 2.100 33.696 31.823 -0.378 0.000 1.057 18 V HN 0.648 nan 8.190 nan 0.000 0.436 19 T N 2.983 117.394 114.554 -0.237 0.000 2.811 19 T HA 0.534 4.884 4.350 -0.000 0.000 0.309 19 T C -0.649 173.948 174.700 -0.172 0.000 1.005 19 T CA 0.280 62.301 62.100 -0.132 0.000 0.955 19 T CB -0.462 68.361 68.868 -0.074 0.000 0.970 19 T HN 0.556 nan 8.240 nan 0.000 0.496 20 Y N 1.947 122.275 120.300 0.047 0.000 2.314 20 Y HA 0.423 4.972 4.550 -0.000 0.000 0.334 20 Y C 1.039 176.958 175.900 0.032 0.000 1.266 20 Y CA -0.412 57.712 58.100 0.039 0.000 1.391 20 Y CB 0.675 39.173 38.460 0.062 0.000 1.306 20 Y HN 0.467 nan 8.280 nan 0.000 0.558 21 E N 2.424 122.723 120.200 0.166 0.000 2.321 21 E HA 0.477 4.826 4.350 -0.000 0.000 0.278 21 E C -1.949 174.677 176.600 0.044 0.000 0.902 21 E CA -0.504 55.945 56.400 0.081 0.000 0.758 21 E CB 1.647 31.368 29.700 0.035 0.000 1.213 21 E HN 0.677 nan 8.360 nan 0.000 0.426 22 I N 3.189 123.778 120.570 0.032 0.000 2.499 22 I HA 0.173 4.343 4.170 -0.000 0.000 0.288 22 I C -0.413 175.718 176.117 0.022 0.000 1.048 22 I CA -0.602 60.711 61.300 0.022 0.000 1.062 22 I CB 1.770 39.778 38.000 0.013 0.000 1.238 22 I HN 0.636 nan 8.210 nan 0.000 0.426 23 D N 5.024 125.439 120.400 0.026 0.000 2.708 23 D HA -0.197 4.442 4.640 -0.000 0.000 0.236 23 D C 1.135 177.447 176.300 0.021 0.000 1.146 23 D CA 1.746 55.761 54.000 0.026 0.000 0.662 23 D CB -0.676 40.141 40.800 0.028 0.000 1.059 23 D HN 1.130 nan 8.370 nan 0.000 0.428 24 G N -0.437 108.375 108.800 0.020 0.000 2.245 24 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.264 24 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.264 24 G C 0.193 175.107 174.900 0.024 0.000 0.985 24 G CA 0.618 45.730 45.100 0.020 0.000 0.625 24 G HN 0.673 nan 8.290 nan 0.000 0.536 25 E N 0.779 120.995 120.200 0.028 0.000 2.249 25 E HA 0.595 4.944 4.350 -0.000 0.000 0.280 25 E C 0.103 176.739 176.600 0.060 0.000 1.016 25 E CA -0.523 55.899 56.400 0.037 0.000 0.830 25 E CB 0.459 30.175 29.700 0.027 0.000 1.081 25 E HN 0.351 nan 8.360 nan 0.000 0.395 26 K N 3.047 123.496 120.400 0.082 0.000 2.328 26 K HA 0.502 4.822 4.320 -0.000 0.000 0.246 26 K C -1.363 175.362 176.600 0.208 0.000 0.955 26 K CA -0.808 55.548 56.287 0.114 0.000 0.817 26 K CB 1.706 34.243 32.500 0.061 0.000 1.208 26 K HN 0.373 nan 8.250 nan 0.000 0.432 27 F N 1.327 121.310 119.950 0.055 0.000 2.630 27 F HA 0.200 4.727 4.527 -0.000 0.000 0.325 27 F C -0.950 174.923 175.800 0.121 0.000 1.184 27 F CA -0.487 57.551 58.000 0.062 0.000 1.011 27 F CB 1.584 40.605 39.000 0.035 0.000 1.268 27 F HN 0.456 nan 8.300 nan 0.000 0.480 28 E N 3.506 123.484 120.200 -0.371 0.000 2.289 28 E HA 0.489 4.839 4.350 -0.000 0.000 0.278 28 E C -0.892 175.581 176.600 -0.211 0.000 1.032 28 E CA -0.234 56.039 56.400 -0.211 0.000 0.854 28 E CB 1.651 31.209 29.700 -0.237 0.000 1.046 28 E HN 0.482 nan 8.360 nan 0.000 0.409 29 S N 1.287 117.073 115.700 0.144 0.000 2.565 29 S HA 0.114 4.584 4.470 -0.000 0.000 0.269 29 S C -0.011 174.764 174.600 0.293 0.000 1.153 29 S CA -0.838 57.506 58.200 0.240 0.000 0.835 29 S CB 0.786 64.236 63.200 0.417 0.000 1.122 29 S HN 0.680 nan 8.310 nan 0.000 0.462 30 N N 1.216 120.047 118.700 0.219 0.000 2.398 30 N HA 0.030 4.769 4.740 -0.000 0.000 0.188 30 N C 0.179 175.869 175.510 0.300 0.000 1.122 30 N CA 0.693 53.876 53.050 0.221 0.000 0.866 30 N CB -0.167 38.393 38.487 0.121 0.000 0.970 30 N HN 0.604 nan 8.380 nan 0.000 0.462 31 V N -2.823 117.275 119.914 0.306 0.000 2.851 31 V HA 0.417 4.536 4.120 -0.000 0.000 0.307 31 V C 1.163 177.353 176.094 0.159 0.000 1.129 31 V CA -0.443 62.039 62.300 0.304 0.000 0.932 31 V CB 1.086 33.021 31.823 0.187 0.000 1.024 31 V HN 0.057 nan 8.190 nan 0.000 0.426 32 S N 2.638 118.425 115.700 0.145 0.000 2.387 32 S HA -0.194 4.276 4.470 -0.000 0.000 0.230 32 S C 1.720 176.074 174.600 -0.411 0.000 1.035 32 S CA 1.850 59.663 58.200 -0.646 0.000 1.014 32 S CB -0.399 62.465 63.200 -0.560 0.000 0.836 32 S HN 1.326 nan 8.310 nan 0.000 0.466 33 V N 1.687 121.511 119.914 -0.151 0.000 2.469 33 V HA -0.065 4.054 4.120 -0.000 0.000 0.251 33 V C 2.272 178.247 176.094 -0.198 0.000 1.064 33 V CA 1.738 63.941 62.300 -0.162 0.000 1.066 33 V CB -0.584 31.191 31.823 -0.080 0.000 0.667 33 V HN 0.611 nan 8.190 nan 0.000 0.461 34 L N -0.277 120.873 121.223 -0.122 0.000 2.141 34 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 34 L C 2.687 179.380 176.870 -0.295 0.000 1.094 34 L CA 1.307 56.077 54.840 -0.117 0.000 0.763 34 L CB -0.729 41.385 42.059 0.091 0.000 0.908 34 L HN 0.429 nan 8.230 nan 0.000 0.437 35 A N -0.129 122.560 122.820 -0.217 0.000 1.897 35 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 35 A C 2.168 179.509 177.584 -0.405 0.000 1.181 35 A CA 1.199 53.092 52.037 -0.241 0.000 0.620 35 A CB -0.536 18.397 19.000 -0.112 0.000 0.821 35 A HN 0.273 nan 8.150 nan 0.000 0.443 36 L N 0.022 120.987 121.223 -0.429 0.000 2.046 36 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 36 L C 2.516 179.076 176.870 -0.516 0.000 1.077 36 L CA 2.314 56.850 54.840 -0.508 0.000 0.747 36 L CB -0.614 41.128 42.059 -0.528 0.000 0.896 36 L HN 0.514 nan 8.230 nan 0.000 0.432 37 R N -0.598 119.639 120.500 -0.439 0.000 2.083 37 R HA -0.241 4.098 4.340 -0.000 0.000 0.237 37 R C 2.080 178.130 176.300 -0.418 0.000 1.137 37 R CA 2.235 58.102 56.100 -0.388 0.000 0.951 37 R CB -0.479 29.636 30.300 -0.309 0.000 0.851 37 R HN 0.553 nan 8.270 nan 0.000 0.434 38 D N -0.254 119.804 120.400 -0.571 0.000 2.084 38 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 38 D C 2.071 178.131 176.300 -0.399 0.000 0.985 38 D CA 1.360 54.996 54.000 -0.607 0.000 0.826 38 D CB 0.005 40.050 40.800 -1.259 0.000 0.978 38 D HN 0.280 nan 8.370 nan 0.000 0.456 39 L N -0.172 120.822 121.223 -0.381 0.000 2.093 39 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 39 L C 1.949 178.674 176.870 -0.243 0.000 1.085 39 L CA 0.620 55.316 54.840 -0.240 0.000 0.755 39 L CB -0.169 41.778 42.059 -0.186 0.000 0.904 39 L HN 0.195 nan 8.230 nan 0.000 0.435 40 L N -0.618 120.391 121.223 -0.357 0.000 2.628 40 L HA 0.106 4.446 4.340 -0.000 0.000 0.229 40 L C 0.231 176.938 176.870 -0.272 0.000 1.137 40 L CA -0.229 54.389 54.840 -0.370 0.000 0.909 40 L CB 0.091 41.713 42.059 -0.728 0.000 1.137 40 L HN 0.124 nan 8.230 nan 0.000 0.470 41 K N 0.132 120.390 120.400 -0.237 0.000 3.148 41 K HA -0.144 4.176 4.320 -0.000 0.000 0.267 41 K C -0.394 176.128 176.600 -0.131 0.000 0.996 41 K CA 0.254 56.445 56.287 -0.159 0.000 0.737 41 K CB -2.410 30.035 32.500 -0.093 0.000 1.308 41 K HN 0.100 nan 8.250 nan 0.000 0.470 42 V N 1.394 121.193 119.914 -0.191 0.000 2.530 42 V HA 0.012 4.132 4.120 -0.000 0.000 0.282 42 V C 1.815 177.857 176.094 -0.085 0.000 1.048 42 V CA -0.228 62.003 62.300 -0.115 0.000 0.997 42 V CB 1.260 32.976 31.823 -0.180 0.000 0.987 42 V HN 0.235 nan 8.190 nan 0.000 0.477 43 D N 2.351 122.731 120.400 -0.034 0.000 2.084 43 D HA -0.023 4.617 4.640 -0.000 0.000 0.196 43 D C 0.717 176.974 176.300 -0.072 0.000 0.985 43 D CA 1.390 55.365 54.000 -0.042 0.000 0.826 43 D CB 0.242 41.035 40.800 -0.011 0.000 0.978 43 D HN 0.380 nan 8.370 nan 0.000 0.456 44 K N 0.371 120.718 120.400 -0.088 0.000 2.259 44 K HA 0.485 4.805 4.320 -0.000 0.000 0.249 44 K C -0.490 175.995 176.600 -0.192 0.000 0.942 44 K CA -0.380 55.827 56.287 -0.134 0.000 0.816 44 K CB 2.255 34.670 32.500 -0.142 0.000 1.155 44 K HN -0.135 nan 8.250 nan 0.000 0.428 45 T N 0.731 115.155 114.554 -0.217 0.000 2.824 45 T HA 0.479 4.828 4.350 -0.000 0.000 0.282 45 T C -0.759 173.749 174.700 -0.320 0.000 0.993 45 T CA -0.623 61.324 62.100 -0.255 0.000 0.967 45 T CB 1.543 70.288 68.868 -0.205 0.000 0.960 45 T HN 0.152 nan 8.240 nan 0.000 0.441 46 V N 3.465 123.149 119.914 -0.384 0.000 2.482 46 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 46 V C -0.294 175.654 176.094 -0.244 0.000 1.026 46 V CA -0.828 61.254 62.300 -0.363 0.000 0.856 46 V CB 1.900 33.414 31.823 -0.514 0.000 1.001 46 V HN 0.721 nan 8.190 nan 0.000 0.424 47 V N 6.462 126.175 119.914 -0.335 0.000 2.407 47 V HA 0.460 4.580 4.120 -0.000 0.000 0.278 47 V C -0.003 176.062 176.094 -0.048 0.000 1.037 47 V CA -0.257 61.902 62.300 -0.235 0.000 0.900 47 V CB 1.554 33.078 31.823 -0.499 0.000 0.983 47 V HN 0.672 nan 8.190 nan 0.000 0.459 48 I N 6.682 127.299 120.570 0.077 0.000 2.330 48 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 48 I C -0.418 175.793 176.117 0.157 0.000 1.001 48 I CA -0.140 61.242 61.300 0.136 0.000 1.193 48 I CB 1.088 39.184 38.000 0.160 0.000 1.345 48 I HN 0.356 nan 8.210 nan 0.000 0.461 49 L N 5.031 126.347 121.223 0.154 0.000 2.333 49 L HA 0.686 5.026 4.340 -0.000 0.000 0.269 49 L C 0.567 177.490 176.870 0.088 0.000 1.010 49 L CA -0.824 54.086 54.840 0.116 0.000 0.818 49 L CB 1.925 44.053 42.059 0.115 0.000 1.306 49 L HN 0.589 nan 8.230 nan 0.000 0.430 50 G N 0.281 109.094 108.800 0.021 0.000 2.415 50 G HA2 0.310 4.269 3.960 -0.000 0.000 0.269 50 G HA3 0.310 4.269 3.960 -0.000 0.000 0.269 50 G C 0.650 175.466 174.900 -0.140 0.000 1.209 50 G CA -0.408 44.677 45.100 -0.025 0.000 0.835 50 G HN 0.626 nan 8.290 nan 0.000 0.534 51 I N 2.186 122.671 120.570 -0.143 0.000 2.381 51 I HA -0.256 3.913 4.170 -0.000 0.000 0.255 51 I C 2.857 178.672 176.117 -0.504 0.000 1.140 51 I CA 2.139 63.297 61.300 -0.236 0.000 1.404 51 I CB -0.051 37.888 38.000 -0.100 0.000 1.075 51 I HN 0.543 nan 8.210 nan 0.000 0.433 52 S N -0.390 114.864 115.700 -0.743 0.000 2.442 52 S HA -0.137 4.333 4.470 -0.000 0.000 0.236 52 S C 1.958 176.153 174.600 -0.674 0.000 1.007 52 S CA 1.023 58.418 58.200 -1.342 0.000 0.965 52 S CB -1.537 61.204 63.200 -0.764 0.000 0.773 52 S HN 0.478 nan 8.310 nan 0.000 0.504 53 V N -0.838 118.845 119.914 -0.385 0.000 3.510 53 V HA 0.352 4.472 4.120 -0.000 0.000 0.270 53 V C 2.426 178.446 176.094 -0.123 0.000 1.201 53 V CA 0.645 62.801 62.300 -0.239 0.000 1.166 53 V CB -1.641 30.070 31.823 -0.188 0.000 0.825 53 V HN 0.489 nan 8.190 nan 0.000 0.484 54 A N 1.266 124.046 122.820 -0.066 0.000 1.940 54 A HA -0.379 3.941 4.320 -0.000 0.000 0.221 54 A C 1.948 179.613 177.584 0.134 0.000 1.190 54 A CA 2.614 54.712 52.037 0.102 0.000 0.647 54 A CB -1.111 18.070 19.000 0.301 0.000 0.821 54 A HN 0.688 nan 8.150 nan 0.000 0.457 55 D N -0.685 119.828 120.400 0.188 0.000 2.190 55 D HA -0.122 4.517 4.640 -0.000 0.000 0.200 55 D C 1.635 177.948 176.300 0.022 0.000 0.992 55 D CA 1.470 55.590 54.000 0.201 0.000 0.854 55 D CB -0.110 40.858 40.800 0.280 0.000 0.936 55 D HN 0.201 nan 8.370 nan 0.000 0.462 56 V N -0.621 119.207 119.914 -0.144 0.000 2.626 56 V HA -0.186 3.933 4.120 -0.000 0.000 0.252 56 V C 1.167 177.034 176.094 -0.379 0.000 1.067 56 V CA 1.423 63.505 62.300 -0.363 0.000 1.081 56 V CB -0.630 30.766 31.823 -0.711 0.000 0.686 56 V HN 0.365 nan 8.190 nan 0.000 0.468 57 Y N -0.972 119.313 120.300 -0.024 0.000 2.557 57 Y HA 0.313 4.862 4.550 -0.000 0.000 0.247 57 Y C 0.967 176.839 175.900 -0.047 0.000 1.164 57 Y CA -0.530 57.544 58.100 -0.044 0.000 1.218 57 Y CB -0.233 38.187 38.460 -0.067 0.000 1.210 57 Y HN 0.292 nan 8.280 nan 0.000 0.529 58 N N -0.614 118.133 118.700 0.078 0.000 2.721 58 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 58 N C -0.615 174.868 175.510 -0.044 0.000 1.072 58 N CA 0.125 53.188 53.050 0.022 0.000 0.710 58 N CB -1.547 36.951 38.487 0.018 0.000 0.993 58 N HN 0.188 nan 8.380 nan 0.000 0.547 59 c N 0.933 119.501 118.600 -0.053 0.000 2.689 59 c HA 0.160 4.729 4.570 -0.000 0.000 0.409 59 c C 1.369 175.202 174.090 -0.428 0.000 1.293 59 c CA -0.257 55.979 56.329 -0.155 0.000 2.136 59 c CB 0.291 42.747 42.510 -0.089 0.000 2.719 59 c HN 0.296 nan 8.230 nan 0.000 0.644 60 K N 0.723 120.902 120.400 -0.369 0.000 2.098 60 K HA 0.272 4.592 4.320 -0.000 0.000 0.257 60 K C -0.847 175.441 176.600 -0.519 0.000 0.999 60 K CA -0.200 55.811 56.287 -0.461 0.000 0.924 60 K CB 0.502 32.886 32.500 -0.193 0.000 1.028 60 K HN 0.602 nan 8.250 nan 0.000 0.466 61 Y N 0.459 120.784 120.300 0.042 0.000 2.756 61 Y HA 0.216 4.766 4.550 -0.000 0.000 0.300 61 Y C 1.291 177.220 175.900 0.047 0.000 1.113 61 Y CA -0.572 57.558 58.100 0.051 0.000 1.291 61 Y CB -0.444 38.044 38.460 0.046 0.000 1.175 61 Y HN 0.747 nan 8.280 nan 0.000 0.534 62 A N 0.515 123.396 122.820 0.101 0.000 1.873 62 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 62 A C 0.534 178.186 177.584 0.113 0.000 1.193 62 A CA 2.313 54.401 52.037 0.086 0.000 0.629 62 A CB -0.528 18.498 19.000 0.044 0.000 0.826 62 A HN 0.580 nan 8.150 nan 0.000 0.447 63 D N -6.979 113.496 120.400 0.126 0.000 2.639 63 D HA 0.355 4.994 4.640 -0.000 0.000 0.271 63 D C 0.159 176.576 176.300 0.194 0.000 1.254 63 D CA -0.624 53.474 54.000 0.163 0.000 0.810 63 D CB 0.176 41.058 40.800 0.136 0.000 1.351 63 D HN -0.030 nan 8.370 nan 0.000 0.427 64 Y N 0.473 120.839 120.300 0.110 0.000 2.128 64 Y HA -0.176 4.373 4.550 -0.001 0.000 0.284 64 Y C 2.512 178.459 175.900 0.079 0.000 1.154 64 Y CA 2.079 60.242 58.100 0.104 0.000 1.149 64 Y CB 0.088 38.602 38.460 0.090 0.000 0.976 64 Y HN 0.481 nan 8.280 nan 0.000 0.505 65 R N -0.044 120.598 120.500 0.237 0.000 2.091 65 R HA -0.178 4.161 4.340 -0.000 0.000 0.238 65 R C 2.403 178.725 176.300 0.037 0.000 1.136 65 R CA 2.035 58.222 56.100 0.145 0.000 0.959 65 R CB -0.460 29.930 30.300 0.150 0.000 0.856 65 R HN 0.512 nan 8.270 nan 0.000 0.437 66 S N -0.472 115.247 115.700 0.031 0.000 2.387 66 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 66 S C 2.367 176.937 174.600 -0.050 0.000 1.026 66 S CA 0.862 59.057 58.200 -0.008 0.000 0.972 66 S CB -0.857 62.345 63.200 0.003 0.000 0.814 66 S HN 0.542 nan 8.310 nan 0.000 0.477 67 C N 3.193 122.458 119.300 -0.058 0.000 2.432 67 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 67 C C 2.893 177.793 174.990 -0.149 0.000 1.249 67 C CA 1.573 60.535 59.018 -0.094 0.000 1.725 67 C CB -1.138 26.579 27.740 -0.038 0.000 2.028 67 C HN 0.841 nan 8.230 nan 0.000 0.477 68 K N 0.182 120.448 120.400 -0.223 0.000 2.155 68 K HA -0.063 4.256 4.320 -0.000 0.000 0.203 68 K C 1.732 178.253 176.600 -0.133 0.000 1.052 68 K CA 1.778 57.937 56.287 -0.213 0.000 0.948 68 K CB -0.433 31.914 32.500 -0.254 0.000 0.728 68 K HN 0.348 nan 8.250 nan 0.000 0.448 69 E N 0.921 121.062 120.200 -0.098 0.000 2.110 69 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 69 E C 2.133 178.651 176.600 -0.136 0.000 0.988 69 E CA 1.230 57.572 56.400 -0.097 0.000 0.804 69 E CB -0.779 28.886 29.700 -0.059 0.000 0.745 69 E HN 0.503 nan 8.360 nan 0.000 0.458 70 c N 0.520 119.043 118.600 -0.129 0.000 2.446 70 c HA -0.062 4.507 4.570 -0.000 0.000 0.277 70 c C 2.717 176.688 174.090 -0.199 0.000 1.275 70 c CA 0.269 56.509 56.329 -0.149 0.000 1.727 70 c CB -1.136 41.306 42.510 -0.114 0.000 2.010 70 c HN 0.344 nan 8.230 nan 0.000 0.486 71 I N 0.854 121.335 120.570 -0.148 0.000 2.163 71 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 71 I C 2.440 178.388 176.117 -0.282 0.000 1.085 71 I CA 1.949 63.173 61.300 -0.126 0.000 1.347 71 I CB -0.369 37.593 38.000 -0.064 0.000 1.044 71 I HN 0.348 nan 8.210 nan 0.000 0.408 72 I N 0.068 120.440 120.570 -0.331 0.000 2.179 72 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 72 I C 2.702 178.517 176.117 -0.503 0.000 1.088 72 I CA 1.430 62.396 61.300 -0.556 0.000 1.357 72 I CB -0.467 37.274 38.000 -0.431 0.000 1.051 72 I HN 0.356 nan 8.210 nan 0.000 0.409 73 Q N 1.356 120.947 119.800 -0.348 0.000 2.061 73 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 73 Q C 1.822 177.609 176.000 -0.355 0.000 0.984 73 Q CA 2.317 57.945 55.803 -0.292 0.000 0.846 73 Q CB -0.050 28.554 28.738 -0.224 0.000 0.902 73 Q HN 0.533 nan 8.270 nan 0.000 0.421 74 N N -0.610 117.777 118.700 -0.521 0.000 2.216 74 N HA -0.057 4.682 4.740 -0.000 0.000 0.183 74 N C 1.766 176.919 175.510 -0.596 0.000 1.017 74 N CA 1.340 53.933 53.050 -0.763 0.000 0.861 74 N CB 0.114 37.636 38.487 -1.609 0.000 0.986 74 N HN 0.095 nan 8.380 nan 0.000 0.428 75 S N 0.691 116.116 115.700 -0.459 0.000 2.383 75 S HA -0.054 4.415 4.470 -0.000 0.000 0.227 75 S C 1.601 176.153 174.600 -0.080 0.000 1.026 75 S CA 0.917 59.037 58.200 -0.132 0.000 0.981 75 S CB -0.110 63.053 63.200 -0.062 0.000 0.818 75 S HN 0.269 nan 8.310 nan 0.000 0.472 76 K N 1.357 121.631 120.400 -0.210 0.000 2.074 76 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 76 K C 1.810 178.399 176.600 -0.018 0.000 1.048 76 K CA 1.653 57.912 56.287 -0.047 0.000 0.926 76 K CB -0.234 32.200 32.500 -0.110 0.000 0.713 76 K HN 0.310 nan 8.250 nan 0.000 0.444 77 N N 0.254 118.906 118.700 -0.079 0.000 2.270 77 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 77 N C 1.123 176.623 175.510 -0.016 0.000 1.016 77 N CA 1.065 54.084 53.050 -0.051 0.000 0.870 77 N CB 0.164 38.602 38.487 -0.082 0.000 0.979 77 N HN 0.130 nan 8.380 nan 0.000 0.431 78 D N 0.115 120.513 120.400 -0.003 0.000 2.162 78 D HA 0.015 4.654 4.640 -0.000 0.000 0.203 78 D C 1.651 177.974 176.300 0.038 0.000 0.967 78 D CA 0.722 54.740 54.000 0.030 0.000 0.840 78 D CB 0.074 40.920 40.800 0.076 0.000 0.972 78 D HN 0.264 nan 8.370 nan 0.000 0.482 79 L N -0.403 120.860 121.223 0.067 0.000 2.477 79 L HA 0.189 4.529 4.340 -0.000 0.000 0.220 79 L C 1.322 178.240 176.870 0.080 0.000 1.106 79 L CA 0.369 55.260 54.840 0.086 0.000 0.851 79 L CB -0.096 42.047 42.059 0.141 0.000 0.994 79 L HN 0.058 nan 8.230 nan 0.000 0.462 80 G N 1.731 110.574 108.800 0.071 0.000 2.249 80 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 80 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 80 G C 0.008 174.947 174.900 0.065 0.000 1.036 80 G CA 0.144 45.280 45.100 0.059 0.000 0.824 80 G HN 0.348 nan 8.290 nan 0.000 0.504 81 I N 0.978 121.607 120.570 0.098 0.000 2.411 81 I HA 0.266 4.435 4.170 -0.000 0.000 0.284 81 I C 1.461 177.681 176.117 0.171 0.000 1.012 81 I CA -0.127 61.220 61.300 0.078 0.000 1.119 81 I CB 1.714 39.715 38.000 0.002 0.000 1.261 81 I HN 0.187 nan 8.210 nan 0.000 0.448 82 S N 4.216 119.979 115.700 0.106 0.000 2.414 82 S HA 0.047 4.517 4.470 -0.000 0.000 0.227 82 S C 0.410 175.126 174.600 0.194 0.000 1.022 82 S CA 0.367 58.643 58.200 0.126 0.000 0.958 82 S CB -0.120 63.111 63.200 0.052 0.000 0.797 82 S HN 0.786 nan 8.310 nan 0.000 0.493 83 E N -0.908 119.358 120.200 0.110 0.000 2.396 83 E HA 0.597 4.946 4.350 -0.000 0.000 0.280 83 E C -1.653 174.876 176.600 -0.118 0.000 1.065 83 E CA -0.948 55.491 56.400 0.066 0.000 0.831 83 E CB 0.827 30.555 29.700 0.048 0.000 1.272 83 E HN -0.020 nan 8.360 nan 0.000 0.443 84 S N 0.295 115.884 115.700 -0.186 0.000 2.664 84 S HA 0.578 5.048 4.470 -0.000 0.000 0.304 84 S C -1.429 173.033 174.600 -0.229 0.000 1.099 84 S CA -0.534 57.618 58.200 -0.080 0.000 1.003 84 S CB 0.592 63.756 63.200 -0.060 0.000 1.092 84 S HN 0.410 nan 8.310 nan 0.000 0.525 85 Y N 0.289 120.587 120.300 -0.003 0.000 2.393 85 Y HA 0.531 5.081 4.550 -0.001 0.000 0.341 85 Y C -0.382 175.542 175.900 0.039 0.000 0.988 85 Y CA -0.822 57.287 58.100 0.015 0.000 1.078 85 Y CB 1.466 39.929 38.460 0.005 0.000 1.203 85 Y HN 0.255 nan 8.280 nan 0.000 0.453 86 V N 4.799 124.818 119.914 0.175 0.000 2.334 86 V HA 0.346 4.466 4.120 -0.000 0.000 0.281 86 V C -0.692 175.498 176.094 0.160 0.000 1.016 86 V CA -0.822 61.575 62.300 0.161 0.000 0.832 86 V CB 1.297 33.207 31.823 0.145 0.000 0.999 86 V HN 0.510 nan 8.190 nan 0.000 0.439 87 V N 5.057 125.052 119.914 0.134 0.000 2.328 87 V HA 0.740 4.860 4.120 -0.000 0.000 0.278 87 V C 0.503 176.529 176.094 -0.114 0.000 1.021 87 V CA -0.353 61.966 62.300 0.033 0.000 0.838 87 V CB 1.342 33.146 31.823 -0.032 0.000 0.999 87 V HN 0.931 nan 8.190 nan 0.000 0.447 88 A N 7.989 130.717 122.820 -0.153 0.000 2.320 88 A HA 0.934 5.254 4.320 -0.000 0.000 0.334 88 A C -2.656 174.849 177.584 -0.131 0.000 1.147 88 A CA -2.041 49.734 52.037 -0.436 0.000 0.820 88 A CB 1.119 19.977 19.000 -0.236 0.000 1.218 88 A HN 0.580 nan 8.150 nan 0.000 0.482 89 P HA 0.148 nan 4.420 nan 0.000 0.271 89 P C -1.168 176.313 177.300 0.302 0.000 1.226 89 P CA 0.111 63.286 63.100 0.125 0.000 0.765 89 P CB 0.537 32.288 31.700 0.085 0.000 0.835 90 N N 1.766 120.627 118.700 0.268 0.000 2.647 90 N HA 0.325 5.065 4.740 -0.000 0.000 0.266 90 N C -1.637 174.044 175.510 0.285 0.000 1.373 90 N CA -0.997 52.229 53.050 0.293 0.000 0.807 90 N CB 1.270 39.820 38.487 0.105 0.000 1.513 90 N HN 0.001 nan 8.380 nan 0.000 0.505 91 V N 1.226 121.351 119.914 0.352 0.000 2.370 91 V HA 0.525 4.645 4.120 -0.000 0.000 0.283 91 V C -1.393 174.902 176.094 0.335 0.000 1.023 91 V CA -0.438 62.057 62.300 0.326 0.000 0.857 91 V CB -0.081 31.919 31.823 0.296 0.000 0.985 91 V HN 0.775 nan 8.190 nan 0.000 0.443 92 Y N 3.880 124.276 120.300 0.160 0.000 2.314 92 Y HA 0.355 4.905 4.550 -0.000 0.000 0.317 92 Y C 0.240 176.243 175.900 0.172 0.000 1.234 92 Y CA -0.497 57.664 58.100 0.102 0.000 1.111 92 Y CB 0.973 39.433 38.460 -0.000 0.000 1.283 92 Y HN 0.837 nan 8.280 nan 0.000 0.418 93 Q N 2.832 122.436 119.800 -0.327 0.000 2.015 93 Q HA -0.392 3.948 4.340 -0.000 0.000 0.393 93 Q C 1.049 177.051 176.000 0.003 0.000 0.701 93 Q CA 2.237 57.917 55.803 -0.205 0.000 0.921 93 Q CB -0.740 27.852 28.738 -0.243 0.000 2.909 93 Q HN 0.847 nan 8.270 nan 0.000 0.814 94 K N 0.610 121.046 120.400 0.060 0.000 2.486 94 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 94 K C 0.142 176.654 176.600 -0.146 0.000 1.033 94 K CA 0.649 56.899 56.287 -0.062 0.000 1.004 94 K CB -0.015 32.397 32.500 -0.145 0.000 0.798 94 K HN 0.141 nan 8.250 nan 0.000 0.495 95 F N 2.948 122.903 119.950 0.007 0.000 2.421 95 F HA 0.239 4.766 4.527 -0.000 0.000 0.358 95 F C 0.408 176.234 175.800 0.043 0.000 1.115 95 F CA -0.547 57.467 58.000 0.023 0.000 1.160 95 F CB 0.778 39.825 39.000 0.078 0.000 1.123 95 F HN -0.204 nan 8.300 nan 0.000 0.508 96 K N 2.446 122.918 120.400 0.120 0.000 2.267 96 K HA 0.894 5.214 4.320 -0.000 0.000 0.246 96 K C 0.244 176.902 176.600 0.097 0.000 0.954 96 K CA -0.733 55.605 56.287 0.085 0.000 0.824 96 K CB 1.958 34.468 32.500 0.016 0.000 1.167 96 K HN 0.785 nan 8.250 nan 0.000 0.431 97 G N 0.903 109.742 108.800 0.065 0.000 2.399 97 G HA2 0.159 4.118 3.960 -0.000 0.000 0.256 97 G HA3 0.159 4.118 3.960 -0.000 0.000 0.256 97 G C -1.651 173.209 174.900 -0.067 0.000 1.236 97 G CA -0.766 44.347 45.100 0.023 0.000 0.914 97 G HN 0.276 nan 8.290 nan 0.000 0.482 98 K N 1.133 121.405 120.400 -0.214 0.000 2.413 98 K HA 0.424 4.744 4.320 -0.000 0.000 0.257 98 K C -2.043 174.442 176.600 -0.191 0.000 0.946 98 K CA -1.722 54.387 56.287 -0.297 0.000 0.823 98 K CB 3.169 35.326 32.500 -0.572 0.000 1.109 98 K HN 0.035 nan 8.250 nan 0.000 0.427 99 P HA -0.244 nan 4.420 nan 0.000 0.216 99 P C 0.735 177.987 177.300 -0.079 0.000 1.150 99 P CA 1.287 64.156 63.100 -0.385 0.000 0.837 99 P CB 0.159 31.317 31.700 -0.904 0.000 0.786 100 D N -1.369 119.032 120.400 0.002 0.000 2.263 100 D HA -0.221 4.419 4.640 -0.000 0.000 0.208 100 D C 1.488 178.089 176.300 0.502 0.000 0.971 100 D CA 1.094 55.224 54.000 0.216 0.000 0.867 100 D CB -1.226 39.652 40.800 0.129 0.000 0.929 100 D HN 0.385 nan 8.370 nan 0.000 0.492 101 H N -1.029 118.225 119.070 0.307 0.000 2.421 101 H HA -0.160 4.395 4.556 -0.000 0.000 0.298 101 H C 1.816 177.454 175.328 0.517 0.000 1.087 101 H CA 1.130 57.431 56.048 0.421 0.000 1.330 101 H CB -0.161 29.810 29.762 0.350 0.000 1.388 101 H HN 0.192 nan 8.280 nan 0.000 0.526 102 Y N 0.977 121.567 120.300 0.484 0.000 2.128 102 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 102 Y C 2.388 178.567 175.900 0.465 0.000 1.154 102 Y CA 1.630 59.986 58.100 0.427 0.000 1.149 102 Y CB -0.607 38.163 38.460 0.518 0.000 0.976 102 Y HN 0.122 nan 8.280 nan 0.000 0.505 103 F N 0.518 120.755 119.950 0.477 0.000 2.069 103 F HA -0.269 4.257 4.527 -0.000 0.000 0.298 103 F C 2.296 178.308 175.800 0.354 0.000 1.113 103 F CA 2.562 60.776 58.000 0.357 0.000 1.214 103 F CB -0.814 38.388 39.000 0.336 0.000 0.978 103 F HN -0.008 nan 8.300 nan 0.000 0.474 104 T N -0.408 114.561 114.554 0.691 0.000 2.684 104 T HA -0.306 4.044 4.350 -0.000 0.000 0.267 104 T C 1.579 176.638 174.700 0.598 0.000 1.036 104 T CA 1.967 64.438 62.100 0.618 0.000 1.148 104 T CB -0.926 68.273 68.868 0.551 0.000 0.863 104 T HN 0.501 nan 8.240 nan 0.000 0.436 105 Y N 1.322 121.877 120.300 0.424 0.000 2.145 105 Y HA -0.126 4.424 4.550 -0.000 0.000 0.286 105 Y C 2.156 178.126 175.900 0.116 0.000 1.145 105 Y CA 1.047 59.246 58.100 0.165 0.000 1.148 105 Y CB -0.227 38.071 38.460 -0.270 0.000 0.981 105 Y HN 0.068 nan 8.280 nan 0.000 0.507 106 I N -0.316 120.318 120.570 0.106 0.000 2.226 106 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 106 I C 2.284 178.315 176.117 -0.145 0.000 1.100 106 I CA 1.516 62.763 61.300 -0.088 0.000 1.374 106 I CB -1.794 36.046 38.000 -0.265 0.000 1.057 106 I HN 0.373 nan 8.210 nan 0.000 0.413 107 Y N 1.309 121.469 120.300 -0.233 0.000 2.081 107 Y HA -0.373 4.177 4.550 -0.000 0.000 0.280 107 Y C 2.849 178.686 175.900 -0.104 0.000 1.163 107 Y CA 2.093 60.058 58.100 -0.224 0.000 1.135 107 Y CB -1.026 37.303 38.460 -0.217 0.000 0.970 107 Y HN 0.159 nan 8.280 nan 0.000 0.498 108 Y N 0.412 120.475 120.300 -0.396 0.000 2.163 108 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 108 Y C 2.764 178.303 175.900 -0.601 0.000 1.136 108 Y CA 2.265 60.007 58.100 -0.596 0.000 1.147 108 Y CB -0.840 37.450 38.460 -0.283 0.000 0.987 108 Y HN 0.312 nan 8.280 nan 0.000 0.509 109 H N -1.230 117.578 119.070 -0.437 0.000 2.389 109 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 109 H C 2.476 177.606 175.328 -0.331 0.000 1.081 109 H CA 1.583 57.375 56.048 -0.425 0.000 1.345 109 H CB -0.365 29.167 29.762 -0.384 0.000 1.393 109 H HN 0.448 nan 8.280 nan 0.000 0.520 110 S N 1.040 116.606 115.700 -0.224 0.000 2.383 110 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 110 S C 2.257 176.669 174.600 -0.314 0.000 1.026 110 S CA 0.875 58.939 58.200 -0.226 0.000 0.981 110 S CB -0.618 62.259 63.200 -0.539 0.000 0.818 110 S HN 0.193 nan 8.310 nan 0.000 0.472 111 L N 2.126 123.038 121.223 -0.518 0.000 2.012 111 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 111 L C 2.628 179.236 176.870 -0.437 0.000 1.073 111 L CA 1.725 56.245 54.840 -0.534 0.000 0.748 111 L CB -0.818 40.776 42.059 -0.776 0.000 0.891 111 L HN 0.143 nan 8.230 nan 0.000 0.431 112 R N -0.111 120.087 120.500 -0.503 0.000 2.105 112 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 112 R C 2.317 178.482 176.300 -0.225 0.000 1.135 112 R CA 1.866 57.741 56.100 -0.374 0.000 0.967 112 R CB -1.077 28.944 30.300 -0.466 0.000 0.861 112 R HN 0.475 nan 8.270 nan 0.000 0.442 113 I N 0.689 121.150 120.570 -0.182 0.000 2.252 113 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 113 I C 2.248 178.278 176.117 -0.144 0.000 1.102 113 I CA 0.993 62.233 61.300 -0.099 0.000 1.385 113 I CB -0.285 37.722 38.000 0.012 0.000 1.064 113 I HN 0.037 nan 8.210 nan 0.000 0.414 114 L N 0.324 121.398 121.223 -0.247 0.000 2.042 114 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 114 L C 2.525 179.078 176.870 -0.528 0.000 1.076 114 L CA 1.596 56.120 54.840 -0.526 0.000 0.749 114 L CB -0.721 40.760 42.059 -0.962 0.000 0.893 114 L HN 0.278 nan 8.230 nan 0.000 0.432 115 E N 0.163 120.180 120.200 -0.305 0.000 2.058 115 E HA -0.288 4.061 4.350 -0.000 0.000 0.194 115 E C 2.198 178.830 176.600 0.053 0.000 0.997 115 E CA 1.411 57.831 56.400 0.035 0.000 0.801 115 E CB -0.138 29.609 29.700 0.077 0.000 0.746 115 E HN 0.354 nan 8.360 nan 0.000 0.450 116 K N 0.755 121.143 120.400 -0.019 0.000 2.097 116 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 116 K C 1.519 178.125 176.600 0.010 0.000 1.049 116 K CA 1.155 57.438 56.287 -0.006 0.000 0.933 116 K CB 0.225 32.702 32.500 -0.038 0.000 0.717 116 K HN -0.006 nan 8.250 nan 0.000 0.442 117 E N -0.425 119.772 120.200 -0.004 0.000 2.474 117 E HA 0.044 4.394 4.350 -0.000 0.000 0.194 117 E C 0.473 177.135 176.600 0.103 0.000 1.041 117 E CA 0.650 57.059 56.400 0.015 0.000 0.874 117 E CB 0.609 30.288 29.700 -0.036 0.000 0.914 117 E HN 0.532 nan 8.360 nan 0.000 0.498 118 G N 2.619 111.524 108.800 0.176 0.000 2.351 118 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.297 118 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.297 118 G C 0.040 175.077 174.900 0.229 0.000 1.054 118 G CA -0.074 45.204 45.100 0.296 0.000 1.123 118 G HN 0.098 nan 8.290 nan 0.000 0.512 119 I N 1.011 121.717 120.570 0.228 0.000 2.396 119 I HA 0.266 4.435 4.170 -0.000 0.000 0.292 119 I C 1.021 177.266 176.117 0.213 0.000 0.999 119 I CA -0.683 60.712 61.300 0.159 0.000 1.310 119 I CB 1.507 39.538 38.000 0.053 0.000 1.404 119 I HN 0.496 nan 8.210 nan 0.000 0.496 120 N N 3.850 122.616 118.700 0.110 0.000 2.159 120 N HA 0.066 4.805 4.740 -0.000 0.000 0.217 120 N C -0.093 175.428 175.510 0.018 0.000 1.223 120 N CA -0.118 52.977 53.050 0.075 0.000 0.896 120 N CB 1.180 39.688 38.487 0.035 0.000 1.064 120 N HN 0.724 nan 8.380 nan 0.000 0.518 121 E N 0.425 120.617 120.200 -0.013 0.000 2.291 121 E HA 0.444 4.794 4.350 -0.000 0.000 0.276 121 E C -1.894 174.579 176.600 -0.210 0.000 0.896 121 E CA -0.623 55.691 56.400 -0.143 0.000 0.774 121 E CB 2.380 32.001 29.700 -0.132 0.000 1.227 121 E HN -0.104 nan 8.360 nan 0.000 0.413 122 V N 5.002 124.723 119.914 -0.321 0.000 2.531 122 V HA 0.512 4.632 4.120 -0.000 0.000 0.301 122 V C -0.995 174.865 176.094 -0.390 0.000 1.034 122 V CA -0.608 61.587 62.300 -0.174 0.000 0.865 122 V CB 1.191 33.025 31.823 0.018 0.000 0.995 122 V HN 0.548 nan 8.190 nan 0.000 0.424 123 F N 4.688 124.712 119.950 0.123 0.000 2.469 123 F HA 0.671 5.197 4.527 -0.001 0.000 0.332 123 F C 0.124 176.030 175.800 0.177 0.000 1.103 123 F CA -0.716 57.362 58.000 0.130 0.000 0.979 123 F CB 1.632 40.630 39.000 -0.002 0.000 1.137 123 F HN 0.208 nan 8.300 nan 0.000 0.463 124 I N 2.485 123.265 120.570 0.349 0.000 2.410 124 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 124 I C -1.144 175.127 176.117 0.258 0.000 1.009 124 I CA -0.589 60.876 61.300 0.274 0.000 1.111 124 I CB 1.599 39.708 38.000 0.182 0.000 1.262 124 I HN 0.440 nan 8.210 nan 0.000 0.443 125 D N 4.630 125.149 120.400 0.198 0.000 2.392 125 D HA 0.225 4.865 4.640 -0.000 0.000 0.228 125 D C 0.680 177.039 176.300 0.099 0.000 1.074 125 D CA -0.349 53.731 54.000 0.135 0.000 0.838 125 D CB 1.449 42.270 40.800 0.036 0.000 1.067 125 D HN 0.607 nan 8.370 nan 0.000 0.511 126 T N -0.242 114.364 114.554 0.087 0.000 3.176 126 T HA 0.067 4.416 4.350 -0.000 0.000 0.263 126 T C 1.477 176.174 174.700 -0.005 0.000 1.021 126 T CA -0.200 61.940 62.100 0.067 0.000 0.905 126 T CB -0.035 68.887 68.868 0.089 0.000 1.057 126 T HN 0.216 nan 8.240 nan 0.000 0.558 127 T N 2.018 116.512 114.554 -0.100 0.000 2.653 127 T HA -0.187 4.162 4.350 -0.000 0.000 0.268 127 T C 1.194 175.701 174.700 -0.322 0.000 1.035 127 T CA 1.638 63.578 62.100 -0.267 0.000 1.154 127 T CB -0.370 68.196 68.868 -0.504 0.000 0.862 127 T HN 0.595 nan 8.240 nan 0.000 0.441 128 H N -0.050 118.976 119.070 -0.072 0.000 2.542 128 H HA 0.409 4.964 4.556 -0.001 0.000 0.283 128 H C 1.205 176.529 175.328 -0.007 0.000 1.059 128 H CA -0.343 55.628 56.048 -0.130 0.000 1.162 128 H CB -0.342 29.311 29.762 -0.182 0.000 1.539 128 H HN 0.308 nan 8.280 nan 0.000 0.543 129 G N 1.629 110.480 108.800 0.085 0.000 2.527 129 G HA2 0.431 4.391 3.960 -0.000 0.000 0.248 129 G HA3 0.431 4.391 3.960 -0.000 0.000 0.248 129 G C 0.381 175.296 174.900 0.025 0.000 1.231 129 G CA -0.359 44.777 45.100 0.060 0.000 0.838 129 G HN 0.339 nan 8.290 nan 0.000 0.570 130 I N -0.715 119.837 120.570 -0.030 0.000 3.002 130 I HA 0.531 4.701 4.170 -0.000 0.000 0.310 130 I C 0.716 176.770 176.117 -0.105 0.000 1.087 130 I CA -1.055 60.224 61.300 -0.035 0.000 1.017 130 I CB 2.056 40.047 38.000 -0.014 0.000 1.226 130 I HN 0.804 nan 8.210 nan 0.000 0.443 131 N N 1.082 119.758 118.700 -0.039 0.000 1.127 131 N HA -0.355 4.385 4.740 -0.000 0.000 0.124 131 N C -0.453 175.027 175.510 -0.050 0.000 0.690 131 N CA 2.059 55.088 53.050 -0.036 0.000 0.874 131 N CB -1.483 36.980 38.487 -0.041 0.000 1.192 131 N HN 0.864 nan 8.380 nan 0.000 0.573 135 V N 1.880 121.918 119.914 0.207 0.000 2.358 135 V HA 0.070 4.190 4.120 -0.000 0.000 0.246 135 V C 2.605 178.888 176.094 0.316 0.000 1.047 135 V CA 2.327 64.763 62.300 0.226 0.000 1.035 135 V CB -0.330 31.610 31.823 0.193 0.000 0.658 135 V HN 0.359 nan 8.190 nan 0.000 0.452 136 L N -0.151 121.325 121.223 0.420 0.000 2.131 136 L HA 0.026 4.366 4.340 -0.000 0.000 0.206 136 L C 2.797 179.978 176.870 0.518 0.000 1.087 136 L CA 1.313 56.509 54.840 0.594 0.000 0.767 136 L CB -0.962 41.554 42.059 0.762 0.000 0.917 136 L HN 0.420 nan 8.230 nan 0.000 0.441 137 A N 0.166 123.275 122.820 0.481 0.000 1.902 137 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 137 A C 2.441 180.100 177.584 0.124 0.000 1.181 137 A CA 1.623 53.805 52.037 0.242 0.000 0.623 137 A CB -0.419 18.740 19.000 0.265 0.000 0.818 137 A HN 0.191 nan 8.150 nan 0.000 0.443 138 K N 0.121 120.626 120.400 0.175 0.000 2.009 138 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 138 K C 1.818 178.499 176.600 0.135 0.000 1.049 138 K CA 1.998 58.361 56.287 0.127 0.000 0.929 138 K CB -0.309 32.276 32.500 0.141 0.000 0.714 138 K HN 0.670 nan 8.250 nan 0.000 0.440 139 E N -0.233 120.119 120.200 0.253 0.000 2.152 139 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 139 E C 1.940 178.734 176.600 0.324 0.000 0.983 139 E CA 0.813 57.440 56.400 0.378 0.000 0.818 139 E CB -0.031 29.979 29.700 0.517 0.000 0.758 139 E HN 0.382 nan 8.360 nan 0.000 0.467 140 A N 1.274 124.098 122.820 0.005 0.000 1.898 140 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 140 A C 2.159 179.629 177.584 -0.191 0.000 1.181 140 A CA 0.891 52.590 52.037 -0.563 0.000 0.620 140 A CB -0.476 18.101 19.000 -0.705 0.000 0.819 140 A HN 0.105 nan 8.150 nan 0.000 0.442 141 I N -0.708 119.751 120.570 -0.184 0.000 2.226 141 I HA -0.298 3.871 4.170 -0.000 0.000 0.245 141 I C 2.761 178.802 176.117 -0.126 0.000 1.100 141 I CA 1.731 62.874 61.300 -0.261 0.000 1.374 141 I CB -0.365 37.401 38.000 -0.390 0.000 1.057 141 I HN 0.496 nan 8.210 nan 0.000 0.413 142 Q N 0.819 120.583 119.800 -0.060 0.000 2.112 142 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 142 Q C 2.252 178.214 176.000 -0.063 0.000 0.987 142 Q CA 1.925 57.656 55.803 -0.119 0.000 0.858 142 Q CB -0.126 28.503 28.738 -0.182 0.000 0.905 142 Q HN 0.408 nan 8.270 nan 0.000 0.420 143 L N 0.135 121.473 121.223 0.192 0.000 2.027 143 L HA -0.051 4.288 4.340 -0.000 0.000 0.206 143 L C 2.163 179.271 176.870 0.397 0.000 1.074 143 L CA 2.191 57.284 54.840 0.422 0.000 0.745 143 L CB -0.907 41.432 42.059 0.466 0.000 0.898 143 L HN 0.259 nan 8.230 nan 0.000 0.433 144 A N -1.212 121.785 122.820 0.295 0.000 1.902 144 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 144 A C 2.243 179.887 177.584 0.099 0.000 1.181 144 A CA 1.950 54.043 52.037 0.093 0.000 0.623 144 A CB -1.065 17.789 19.000 -0.244 0.000 0.818 144 A HN 0.299 nan 8.150 nan 0.000 0.443 145 V N -0.173 119.777 119.914 0.060 0.000 2.427 145 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 145 V C 2.762 178.971 176.094 0.192 0.000 1.051 145 V CA 2.183 64.557 62.300 0.123 0.000 1.048 145 V CB -0.751 31.096 31.823 0.040 0.000 0.666 145 V HN 0.551 nan 8.190 nan 0.000 0.456 146 S N 0.316 116.107 115.700 0.151 0.000 2.359 146 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 146 S C 2.236 177.010 174.600 0.291 0.000 1.035 146 S CA 1.561 59.881 58.200 0.199 0.000 1.018 146 S CB -0.489 62.857 63.200 0.244 0.000 0.876 146 S HN 0.661 nan 8.310 nan 0.000 0.448 147 A N 0.518 123.553 122.820 0.359 0.000 1.873 147 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 147 A C 1.976 179.872 177.584 0.520 0.000 1.186 147 A CA 1.640 53.946 52.037 0.449 0.000 0.616 147 A CB -1.034 18.247 19.000 0.467 0.000 0.823 147 A HN 0.567 nan 8.150 nan 0.000 0.442 148 Y N 0.805 121.281 120.300 0.294 0.000 2.128 148 Y HA -0.150 4.400 4.550 -0.001 0.000 0.284 148 Y C 2.672 178.694 175.900 0.202 0.000 1.154 148 Y CA 1.385 59.650 58.100 0.275 0.000 1.149 148 Y CB -0.729 37.812 38.460 0.134 0.000 0.976 148 Y HN 0.304 nan 8.280 nan 0.000 0.505 149 A N 0.449 123.321 122.820 0.087 0.000 1.908 149 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 149 A C 2.444 180.042 177.584 0.024 0.000 1.181 149 A CA 2.244 54.260 52.037 -0.035 0.000 0.627 149 A CB -1.537 17.496 19.000 0.056 0.000 0.818 149 A HN 0.631 nan 8.150 nan 0.000 0.445 150 A N -0.328 122.584 122.820 0.154 0.000 1.873 150 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 150 A C 2.085 179.754 177.584 0.141 0.000 1.186 150 A CA 2.254 54.448 52.037 0.261 0.000 0.616 150 A CB -0.374 18.808 19.000 0.303 0.000 0.823 150 A HN 0.457 nan 8.150 nan 0.000 0.442 151 K N 0.123 120.544 120.400 0.035 0.000 2.062 151 K HA 0.039 4.358 4.320 -0.000 0.000 0.205 151 K C 1.921 178.432 176.600 -0.147 0.000 1.051 151 K CA 1.962 58.150 56.287 -0.165 0.000 0.941 151 K CB -0.485 31.766 32.500 -0.415 0.000 0.719 151 K HN 0.286 nan 8.250 nan 0.000 0.440 152 S N 0.452 116.058 115.700 -0.157 0.000 2.522 152 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 152 S C -0.436 174.085 174.600 -0.133 0.000 0.986 152 S CA 0.459 58.537 58.200 -0.203 0.000 0.929 152 S CB -0.321 62.593 63.200 -0.477 0.000 0.769 152 S HN 0.521 nan 8.310 nan 0.000 0.529 153 E N 1.246 121.410 120.200 -0.059 0.000 2.291 153 E HA -0.227 4.122 4.350 -0.000 0.000 0.181 153 E C -0.422 176.132 176.600 -0.078 0.000 1.480 153 E CA 0.437 56.832 56.400 -0.009 0.000 0.674 153 E CB -1.115 28.632 29.700 0.078 0.000 1.108 153 E HN 0.631 nan 8.360 nan 0.000 0.357 154 K N 0.755 121.087 120.400 -0.114 0.000 2.555 154 K HA 0.509 4.829 4.320 -0.000 0.000 0.279 154 K C -0.882 175.669 176.600 -0.081 0.000 0.986 154 K CA -1.106 55.116 56.287 -0.109 0.000 0.880 154 K CB 1.343 33.755 32.500 -0.147 0.000 1.474 154 K HN 0.032 nan 8.250 nan 0.000 0.433 155 E N 0.977 121.144 120.200 -0.055 0.000 2.283 155 E HA 0.354 4.704 4.350 -0.000 0.000 0.278 155 E C -1.030 175.566 176.600 -0.007 0.000 1.027 155 E CA -0.916 55.466 56.400 -0.030 0.000 0.843 155 E CB 1.898 31.580 29.700 -0.029 0.000 1.062 155 E HN 0.287 nan 8.360 nan 0.000 0.401 156 V N 3.597 123.518 119.914 0.011 0.000 2.638 156 V HA 0.244 4.364 4.120 -0.000 0.000 0.306 156 V C -0.274 175.815 176.094 -0.007 0.000 1.052 156 V CA -0.919 61.400 62.300 0.032 0.000 0.885 156 V CB 1.858 33.743 31.823 0.104 0.000 0.999 156 V HN 0.544 nan 8.190 nan 0.000 0.424 157 K N 3.088 123.465 120.400 -0.039 0.000 2.143 157 K HA 0.772 5.092 4.320 -0.000 0.000 0.272 157 K C -1.406 175.120 176.600 -0.124 0.000 1.001 157 K CA -0.354 55.889 56.287 -0.074 0.000 0.915 157 K CB 1.668 34.118 32.500 -0.084 0.000 1.047 157 K HN 0.498 nan 8.250 nan 0.000 0.458 158 V N 2.342 122.190 119.914 -0.109 0.000 2.638 158 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 158 V C -1.018 175.029 176.094 -0.079 0.000 1.052 158 V CA -0.815 61.416 62.300 -0.114 0.000 0.885 158 V CB 2.024 33.805 31.823 -0.070 0.000 0.999 158 V HN 0.827 nan 8.190 nan 0.000 0.424 159 S N 4.108 119.777 115.700 -0.053 0.000 2.536 159 S HA 0.733 5.202 4.470 -0.000 0.000 0.287 159 S C -1.014 173.703 174.600 0.195 0.000 1.101 159 S CA -0.491 57.761 58.200 0.088 0.000 0.950 159 S CB 1.961 65.312 63.200 0.251 0.000 1.056 159 S HN 0.648 nan 8.310 nan 0.000 0.481 160 L N 3.389 124.675 121.223 0.106 0.000 2.282 160 L HA 0.651 4.991 4.340 -0.000 0.000 0.288 160 L C -1.811 175.094 176.870 0.059 0.000 1.033 160 L CA -0.094 54.823 54.840 0.128 0.000 0.807 160 L CB 0.291 42.387 42.059 0.061 0.000 1.209 160 L HN 0.647 nan 8.230 nan 0.000 0.423 161 Y N 4.354 124.720 120.300 0.110 0.000 2.485 161 Y HA 0.580 5.130 4.550 -0.000 0.000 0.345 161 Y C 0.106 176.042 175.900 0.061 0.000 0.998 161 Y CA -0.491 57.663 58.100 0.091 0.000 1.059 161 Y CB 1.948 40.448 38.460 0.068 0.000 1.234 161 Y HN 0.680 nan 8.280 nan 0.000 0.461 162 N N 0.536 119.359 118.700 0.204 0.000 2.484 162 N HA 0.533 5.272 4.740 -0.000 0.000 0.269 162 N C -1.704 173.914 175.510 0.181 0.000 1.237 162 N CA -0.242 52.889 53.050 0.136 0.000 0.838 162 N CB 2.234 40.775 38.487 0.090 0.000 1.593 162 N HN 0.695 nan 8.380 nan 0.000 0.485 163 S N 0.139 115.905 115.700 0.111 0.000 2.732 163 S HA 0.454 4.923 4.470 -0.000 0.000 0.293 163 S C -1.324 173.334 174.600 0.096 0.000 1.159 163 S CA -0.673 57.621 58.200 0.156 0.000 0.847 163 S CB 2.163 65.480 63.200 0.194 0.000 1.169 163 S HN 0.504 nan 8.310 nan 0.000 0.501 164 D N 0.920 121.381 120.400 0.102 0.000 2.412 164 D HA 0.441 5.080 4.640 -0.000 0.000 0.276 164 D C -1.889 174.427 176.300 0.026 0.000 1.196 164 D CA -2.065 51.967 54.000 0.054 0.000 0.905 164 D CB 1.324 42.159 40.800 0.058 0.000 1.081 164 D HN 0.256 nan 8.370 nan 0.000 0.502 165 P HA 0.036 nan 4.420 nan 0.000 0.249 165 P C 0.189 177.499 177.300 0.017 0.000 1.229 165 P CA -0.146 62.946 63.100 -0.014 0.000 0.788 165 P CB 0.340 32.082 31.700 0.070 0.000 1.072 166 V N 1.221 121.154 119.914 0.032 0.000 2.529 166 V HA 0.290 4.410 4.120 -0.000 0.000 0.292 166 V C 1.778 177.895 176.094 0.039 0.000 1.028 166 V CA 1.413 63.744 62.300 0.051 0.000 1.074 166 V CB -0.373 31.483 31.823 0.054 0.000 0.958 166 V HN 0.489 nan 8.190 nan 0.000 0.481 167 G N 4.151 112.979 108.800 0.048 0.000 2.155 167 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 167 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 167 G C 0.127 175.037 174.900 0.016 0.000 0.983 167 G CA 0.616 45.736 45.100 0.033 0.000 0.676 167 G HN 0.637 nan 8.290 nan 0.000 0.528 168 K N 0.521 120.925 120.400 0.007 0.000 2.106 168 K HA 0.638 4.958 4.320 -0.000 0.000 0.246 168 K C 0.290 176.878 176.600 -0.019 0.000 0.987 168 K CA -0.120 56.157 56.287 -0.017 0.000 0.904 168 K CB 1.064 33.535 32.500 -0.047 0.000 1.071 168 K HN 0.422 nan 8.250 nan 0.000 0.453 169 D N -1.807 118.574 120.400 -0.033 0.000 2.801 169 D HA 0.111 4.750 4.640 -0.000 0.000 0.277 169 D C 0.437 176.702 176.300 -0.058 0.000 1.125 169 D CA -0.830 53.150 54.000 -0.034 0.000 1.102 169 D CB 0.176 40.965 40.800 -0.019 0.000 1.400 169 D HN 0.081 nan 8.370 nan 0.000 0.601 170 V N 0.186 120.069 119.914 -0.051 0.000 2.568 170 V HA -0.187 3.932 4.120 -0.000 0.000 0.253 170 V C 1.985 178.045 176.094 -0.056 0.000 1.072 170 V CA 2.708 64.971 62.300 -0.062 0.000 1.084 170 V CB -0.892 30.900 31.823 -0.051 0.000 0.676 170 V HN 0.699 nan 8.190 nan 0.000 0.469 171 S N -1.446 114.228 115.700 -0.043 0.000 2.481 171 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 171 S C 0.697 175.274 174.600 -0.038 0.000 0.996 171 S CA 0.255 58.434 58.200 -0.035 0.000 0.942 171 S CB -0.349 62.836 63.200 -0.024 0.000 0.768 171 S HN 0.651 nan 8.310 nan 0.000 0.520 172 D N 2.191 122.561 120.400 -0.050 0.000 2.304 172 D HA 0.237 4.877 4.640 -0.000 0.000 0.250 172 D C -0.631 175.624 176.300 -0.076 0.000 1.107 172 D CA 0.409 54.376 54.000 -0.056 0.000 0.885 172 D CB 1.420 42.183 40.800 -0.062 0.000 1.192 172 D HN 0.104 nan 8.370 nan 0.000 0.436 173 T N 1.482 116.002 114.554 -0.058 0.000 2.767 173 T HA 0.283 4.633 4.350 -0.000 0.000 0.288 173 T C 0.053 174.710 174.700 -0.073 0.000 0.963 173 T CA -0.482 61.581 62.100 -0.062 0.000 1.019 173 T CB 1.006 69.857 68.868 -0.029 0.000 0.923 173 T HN -0.006 nan 8.240 nan 0.000 0.468 174 V N 5.004 124.847 119.914 -0.119 0.000 2.334 174 V HA 0.344 4.464 4.120 -0.000 0.000 0.281 174 V C 0.265 176.345 176.094 -0.023 0.000 1.016 174 V CA -1.001 61.236 62.300 -0.105 0.000 0.832 174 V CB 1.245 32.904 31.823 -0.272 0.000 0.999 174 V HN 0.641 nan 8.190 nan 0.000 0.439 175 K N 4.975 125.339 120.400 -0.059 0.000 2.368 175 K HA 0.312 4.631 4.320 -0.000 0.000 0.282 175 K C -0.685 175.785 176.600 -0.216 0.000 1.035 175 K CA 0.201 56.381 56.287 -0.179 0.000 0.973 175 K CB 0.435 32.721 32.500 -0.356 0.000 0.957 175 K HN 0.602 nan 8.250 nan 0.000 0.474 176 L N 6.311 127.482 121.223 -0.087 0.000 2.261 176 L HA 0.213 4.553 4.340 -0.000 0.000 0.289 176 L C -0.034 176.853 176.870 0.029 0.000 1.059 176 L CA -0.438 54.421 54.840 0.032 0.000 0.816 176 L CB 0.425 42.534 42.059 0.085 0.000 1.191 176 L HN 0.616 nan 8.230 nan 0.000 0.431 177 H N 3.271 122.437 119.070 0.160 0.000 2.562 177 H HA 0.118 4.674 4.556 -0.000 0.000 0.314 177 H C -0.357 174.799 175.328 -0.286 0.000 1.079 177 H CA -0.400 55.651 56.048 0.005 0.000 1.349 177 H CB 1.481 31.234 29.762 -0.016 0.000 1.432 177 H HN 0.536 nan 8.280 nan 0.000 0.479 178 E N 4.016 123.969 120.200 -0.412 0.000 2.166 178 E HA 0.047 4.396 4.350 -0.000 0.000 0.279 178 E C 0.557 176.969 176.600 -0.313 0.000 1.095 178 E CA -0.181 55.738 56.400 -0.803 0.000 0.888 178 E CB 0.269 29.673 29.700 -0.493 0.000 1.041 178 E HN 0.588 nan 8.360 nan 0.000 0.414 179 I N 3.783 124.192 120.570 -0.268 0.000 2.339 179 I HA -0.057 4.113 4.170 -0.000 0.000 0.245 179 I C 0.572 176.638 176.117 -0.085 0.000 1.096 179 I CA 0.686 61.917 61.300 -0.116 0.000 1.408 179 I CB -0.002 37.960 38.000 -0.063 0.000 1.092 179 I HN 0.554 nan 8.210 nan 0.000 0.423 180 E N 0.769 120.919 120.200 -0.084 0.000 2.372 180 E HA 0.742 5.091 4.350 -0.000 0.000 0.279 180 E C -1.345 175.232 176.600 -0.038 0.000 0.946 180 E CA -1.078 55.295 56.400 -0.046 0.000 0.769 180 E CB 2.317 32.005 29.700 -0.021 0.000 1.230 180 E HN 0.014 nan 8.360 nan 0.000 0.442 181 A N 2.886 125.691 122.820 -0.024 0.000 2.381 181 A HA 0.735 5.055 4.320 -0.000 0.000 0.299 181 A C -0.604 176.970 177.584 -0.017 0.000 1.049 181 A CA -0.794 51.236 52.037 -0.013 0.000 0.715 181 A CB 0.571 19.573 19.000 0.003 0.000 1.222 181 A HN 0.736 nan 8.150 nan 0.000 0.428 182 I N -1.245 119.309 120.570 -0.027 0.000 3.042 182 I HA 0.883 5.053 4.170 -0.000 0.000 0.310 182 I C -0.811 175.286 176.117 -0.033 0.000 1.117 182 I CA -1.209 60.074 61.300 -0.029 0.000 1.003 182 I CB 2.352 40.329 38.000 -0.038 0.000 1.228 182 I HN 0.477 nan 8.210 nan 0.000 0.443 183 K N 3.627 124.012 120.400 -0.026 0.000 2.376 183 K HA 0.659 4.978 4.320 -0.000 0.000 0.257 183 K C -1.711 174.877 176.600 -0.020 0.000 0.939 183 K CA -0.369 55.904 56.287 -0.023 0.000 0.809 183 K CB 1.488 33.978 32.500 -0.016 0.000 1.121 183 K HN 0.719 nan 8.250 nan 0.000 0.425 184 I N 4.161 124.721 120.570 -0.016 0.000 2.339 184 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 184 I C -0.084 176.036 176.117 0.006 0.000 0.994 184 I CA -0.586 60.712 61.300 -0.003 0.000 1.191 184 I CB 1.759 39.756 38.000 -0.004 0.000 1.343 184 I HN 0.763 nan 8.210 nan 0.000 0.458 185 S N 5.626 121.331 115.700 0.008 0.000 2.722 185 S HA 0.542 5.012 4.470 -0.000 0.000 0.292 185 S C -2.141 172.462 174.600 0.006 0.000 1.135 185 S CA -1.442 56.750 58.200 -0.012 0.000 1.003 185 S CB 1.777 64.961 63.200 -0.027 0.000 1.067 185 S HN 0.284 nan 8.310 nan 0.000 0.546 186 P HA -0.088 nan 4.420 nan 0.000 0.216 186 P C 1.608 178.963 177.300 0.092 0.000 1.150 186 P CA 0.555 63.657 63.100 0.004 0.000 0.837 186 P CB -0.022 31.536 31.700 -0.236 0.000 0.786 187 L N 0.139 121.362 121.223 -0.001 0.000 2.005 187 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 187 L C 2.274 179.226 176.870 0.136 0.000 1.072 187 L CA 2.536 57.433 54.840 0.096 0.000 0.744 187 L CB -1.604 40.475 42.059 0.033 0.000 0.895 187 L HN 0.002 nan 8.230 nan 0.000 0.433 188 S N -1.162 114.593 115.700 0.092 0.000 2.423 188 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 188 S C 2.078 176.773 174.600 0.157 0.000 1.014 188 S CA 0.591 58.855 58.200 0.107 0.000 0.965 188 S CB -1.365 61.872 63.200 0.062 0.000 0.785 188 S HN 0.497 nan 8.310 nan 0.000 0.495 189 G N 2.146 111.041 108.800 0.158 0.000 2.421 189 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 189 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 189 G C 1.369 176.433 174.900 0.274 0.000 1.171 189 G CA 0.812 46.036 45.100 0.208 0.000 0.775 189 G HN 0.499 nan 8.290 nan 0.000 0.543 190 L N -0.028 121.361 121.223 0.278 0.000 2.012 190 L HA -0.082 4.257 4.340 -0.000 0.000 0.210 190 L C 2.822 179.830 176.870 0.229 0.000 1.073 190 L CA 1.650 56.658 54.840 0.280 0.000 0.748 190 L CB -0.143 42.130 42.059 0.357 0.000 0.891 190 L HN 0.019 nan 8.230 nan 0.000 0.431 191 K N -0.741 119.788 120.400 0.216 0.000 2.097 191 K HA -0.217 4.102 4.320 -0.000 0.000 0.205 191 K C 1.978 178.706 176.600 0.214 0.000 1.050 191 K CA 1.664 58.058 56.287 0.178 0.000 0.938 191 K CB -0.778 31.807 32.500 0.143 0.000 0.718 191 K HN 0.423 nan 8.250 nan 0.000 0.442 192 Y N 1.651 122.028 120.300 0.129 0.000 2.181 192 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 192 Y C 2.174 178.193 175.900 0.200 0.000 1.146 192 Y CA 1.144 59.337 58.100 0.155 0.000 1.164 192 Y CB -0.205 38.331 38.460 0.126 0.000 0.982 192 Y HN -0.244 nan 8.280 nan 0.000 0.515 193 V N 0.076 120.158 119.914 0.279 0.000 2.255 193 V HA -0.390 3.730 4.120 -0.000 0.000 0.247 193 V C 2.583 178.709 176.094 0.052 0.000 1.051 193 V CA 2.723 65.127 62.300 0.173 0.000 1.018 193 V CB -1.446 30.502 31.823 0.209 0.000 0.641 193 V HN 0.705 nan 8.190 nan 0.000 0.445 194 T N -1.780 112.813 114.554 0.065 0.000 2.720 194 T HA -0.337 4.013 4.350 -0.000 0.000 0.268 194 T C 1.848 176.539 174.700 -0.014 0.000 1.037 194 T CA 2.054 64.158 62.100 0.007 0.000 1.144 194 T CB -0.785 68.099 68.868 0.028 0.000 0.864 194 T HN 0.512 nan 8.240 nan 0.000 0.444 195 Y N 2.420 122.661 120.300 -0.099 0.000 2.151 195 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 195 Y C 2.609 178.401 175.900 -0.180 0.000 1.166 195 Y CA 1.867 59.881 58.100 -0.143 0.000 1.163 195 Y CB -0.421 37.938 38.460 -0.169 0.000 0.974 195 Y HN 0.160 nan 8.280 nan 0.000 0.511 196 Q N -0.442 119.224 119.800 -0.223 0.000 2.369 196 Q HA -0.062 4.278 4.340 -0.000 0.000 0.206 196 Q C 2.131 178.031 176.000 -0.167 0.000 0.963 196 Q CA 0.873 56.521 55.803 -0.259 0.000 0.894 196 Q CB 0.135 28.782 28.738 -0.153 0.000 0.965 196 Q HN 0.551 nan 8.270 nan 0.000 0.475 197 I N -0.145 120.348 120.570 -0.128 0.000 2.494 197 I HA -0.110 4.059 4.170 -0.000 0.000 0.250 197 I C 2.057 178.125 176.117 -0.081 0.000 1.112 197 I CA 0.773 62.025 61.300 -0.081 0.000 1.438 197 I CB -0.722 37.112 38.000 -0.277 0.000 1.111 197 I HN 0.136 nan 8.210 nan 0.000 0.431 198 L N 1.672 122.791 121.223 -0.174 0.000 2.554 198 L HA -0.059 4.281 4.340 -0.000 0.000 0.226 198 L C 1.188 177.928 176.870 -0.217 0.000 1.137 198 L CA 0.380 55.125 54.840 -0.158 0.000 0.863 198 L CB -0.502 41.479 42.059 -0.130 0.000 0.985 198 L HN 0.406 nan 8.230 nan 0.000 0.451 199 N N -1.213 117.278 118.700 -0.349 0.000 2.251 199 N HA 0.029 4.769 4.740 -0.000 0.000 0.217 199 N C -0.017 175.298 175.510 -0.325 0.000 1.124 199 N CA -0.105 52.723 53.050 -0.370 0.000 0.843 199 N CB 0.228 38.361 38.487 -0.591 0.000 1.024 199 N HN -0.058 nan 8.380 nan 0.000 0.501 200 K N 0.955 121.182 120.400 -0.287 0.000 2.118 200 K HA 0.155 4.474 4.320 -0.000 0.000 0.254 200 K C 0.059 176.561 176.600 -0.163 0.000 0.961 200 K CA -0.599 55.461 56.287 -0.378 0.000 0.876 200 K CB 1.495 33.582 32.500 -0.689 0.000 1.077 200 K HN 0.342 nan 8.250 nan 0.000 0.440 201 D N 1.085 121.411 120.400 -0.124 0.000 2.362 201 D HA -0.067 4.573 4.640 -0.000 0.000 0.238 201 D C 0.595 176.915 176.300 0.034 0.000 1.212 201 D CA 0.046 54.029 54.000 -0.028 0.000 0.902 201 D CB 0.944 41.739 40.800 -0.009 0.000 1.180 201 D HN 0.553 nan 8.370 nan 0.000 0.445 202 K N 1.298 121.713 120.400 0.025 0.000 2.280 202 K HA -0.207 4.113 4.320 -0.000 0.000 0.202 202 K C 1.172 177.804 176.600 0.053 0.000 1.047 202 K CA 1.151 57.463 56.287 0.042 0.000 0.942 202 K CB -0.190 32.319 32.500 0.016 0.000 0.739 202 K HN 0.211 nan 8.250 nan 0.000 0.457 203 N N -0.186 118.533 118.700 0.032 0.000 2.280 203 N HA 0.040 4.779 4.740 -0.000 0.000 0.192 203 N C 0.780 176.265 175.510 -0.042 0.000 1.109 203 N CA -0.285 52.763 53.050 -0.003 0.000 0.855 203 N CB -0.095 38.375 38.487 -0.030 0.000 0.974 203 N HN 0.226 nan 8.380 nan 0.000 0.482 204 F N 0.068 119.900 119.950 -0.197 0.000 2.171 204 F HA -0.003 4.524 4.527 -0.001 0.000 0.300 204 F C 0.580 176.026 175.800 -0.589 0.000 1.090 204 F CA 1.292 59.032 58.000 -0.433 0.000 1.293 204 F CB -0.032 38.587 39.000 -0.636 0.000 1.013 204 F HN -0.012 nan 8.300 nan 0.000 0.486 205 F N 1.187 121.143 119.950 0.009 0.000 2.798 205 F HA 0.157 4.684 4.527 -0.000 0.000 0.291 205 F C 0.448 176.112 175.800 -0.226 0.000 1.174 205 F CA -0.870 57.057 58.000 -0.122 0.000 1.392 205 F CB -1.333 37.641 39.000 -0.043 0.000 0.966 205 F HN -0.047 nan 8.300 nan 0.000 0.509 206 N N -0.038 118.580 118.700 -0.136 0.000 2.483 206 N HA 0.115 4.854 4.740 -0.000 0.000 0.269 206 N C 0.441 175.851 175.510 -0.166 0.000 1.209 206 N CA -0.394 52.573 53.050 -0.137 0.000 0.969 206 N CB 0.760 39.185 38.487 -0.103 0.000 1.173 206 N HN 0.047 nan 8.380 nan 0.000 0.475 207 K N -0.823 119.496 120.400 -0.135 0.000 3.407 207 K HA -0.165 4.155 4.320 -0.000 0.000 0.312 207 K C 0.723 177.272 176.600 -0.085 0.000 1.302 207 K CA 1.110 57.348 56.287 -0.082 0.000 0.931 207 K CB -2.006 30.470 32.500 -0.041 0.000 1.257 207 K HN 0.655 nan 8.250 nan 0.000 0.454 208 I N -0.452 119.992 120.570 -0.209 0.000 2.277 208 I HA -0.027 4.143 4.170 -0.000 0.000 0.243 208 I C 0.963 177.097 176.117 0.028 0.000 1.094 208 I CA 1.139 62.319 61.300 -0.200 0.000 1.393 208 I CB -0.007 37.791 38.000 -0.336 0.000 1.078 208 I HN 0.189 nan 8.210 nan 0.000 0.417 209 F N -2.400 117.543 119.950 -0.011 0.000 2.745 209 F HA 0.492 5.019 4.527 -0.000 0.000 0.316 209 F C -0.161 175.651 175.800 0.020 0.000 1.155 209 F CA -1.632 56.377 58.000 0.015 0.000 0.937 209 F CB 0.722 39.730 39.000 0.013 0.000 1.361 209 F HN -0.413 nan 8.300 nan 0.000 0.472 210 S N 1.227 117.134 115.700 0.345 0.000 2.575 210 S HA 0.148 4.618 4.470 -0.000 0.000 0.295 210 S C 0.457 175.157 174.600 0.167 0.000 1.267 210 S CA 1.113 59.433 58.200 0.200 0.000 1.074 210 S CB -0.569 62.748 63.200 0.196 0.000 0.829 210 S HN 1.024 nan 8.310 nan 0.000 0.497 211 D N 2.268 122.684 120.400 0.026 0.000 3.039 211 D HA -0.199 4.441 4.640 -0.000 0.000 0.222 211 D C 1.182 177.409 176.300 -0.123 0.000 1.179 211 D CA 1.485 55.486 54.000 0.001 0.000 0.880 211 D CB -1.490 39.362 40.800 0.087 0.000 1.115 211 D HN 0.636 nan 8.370 nan 0.000 0.416 212 S N -1.760 113.650 115.700 -0.483 0.000 2.420 212 S HA -0.243 4.227 4.470 -0.000 0.000 0.237 212 S C 2.090 176.510 174.600 -0.301 0.000 1.023 212 S CA 1.353 59.021 58.200 -0.887 0.000 0.991 212 S CB -0.400 61.991 63.200 -1.348 0.000 0.792 212 S HN 0.334 nan 8.310 nan 0.000 0.488 213 V N 2.283 122.104 119.914 -0.154 0.000 2.594 213 V HA -0.181 3.938 4.120 -0.000 0.000 0.253 213 V C 1.710 177.811 176.094 0.011 0.000 1.069 213 V CA 2.376 64.662 62.300 -0.023 0.000 1.082 213 V CB -0.870 30.939 31.823 -0.023 0.000 0.680 213 V HN 0.646 nan 8.190 nan 0.000 0.469 214 N N -0.388 118.308 118.700 -0.007 0.000 2.499 214 N HA 0.191 4.930 4.740 -0.000 0.000 0.182 214 N C 1.872 177.408 175.510 0.043 0.000 1.034 214 N CA 0.927 53.988 53.050 0.017 0.000 0.882 214 N CB -0.297 38.200 38.487 0.018 0.000 1.125 214 N HN 0.410 nan 8.380 nan 0.000 0.436 215 A N 1.275 124.153 122.820 0.097 0.000 1.902 215 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 215 A C 2.081 179.887 177.584 0.369 0.000 1.181 215 A CA 1.110 53.309 52.037 0.270 0.000 0.623 215 A CB -0.784 18.544 19.000 0.547 0.000 0.818 215 A HN 0.185 nan 8.150 nan 0.000 0.443 216 I N -0.148 120.538 120.570 0.194 0.000 2.142 216 I HA -0.166 4.003 4.170 -0.000 0.000 0.240 216 I C -0.588 175.470 176.117 -0.099 0.000 1.078 216 I CA 1.493 62.813 61.300 0.035 0.000 1.343 216 I CB -1.025 36.800 38.000 -0.291 0.000 1.046 216 I HN 0.214 nan 8.210 nan 0.000 0.405 217 P HA -0.144 nan 4.420 nan 0.000 0.218 217 P C 1.509 178.782 177.300 -0.045 0.000 1.149 217 P CA 1.267 64.312 63.100 -0.093 0.000 0.817 217 P CB -0.079 31.601 31.700 -0.033 0.000 0.785 218 R N -1.103 119.385 120.500 -0.020 0.000 2.073 218 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 218 R C 2.000 178.275 176.300 -0.042 0.000 1.134 218 R CA 1.566 57.623 56.100 -0.071 0.000 0.952 218 R CB -0.812 29.413 30.300 -0.125 0.000 0.850 218 R HN 0.062 nan 8.270 nan 0.000 0.433 219 F N 0.463 120.458 119.950 0.074 0.000 2.126 219 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 219 F C 2.493 178.264 175.800 -0.048 0.000 1.096 219 F CA 1.460 59.516 58.000 0.093 0.000 1.255 219 F CB -0.712 38.328 39.000 0.067 0.000 0.997 219 F HN 0.175 nan 8.300 nan 0.000 0.479 220 A N -0.631 122.222 122.820 0.057 0.000 1.908 220 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 220 A C 2.250 179.816 177.584 -0.029 0.000 1.181 220 A CA 2.371 54.380 52.037 -0.045 0.000 0.627 220 A CB -1.348 17.570 19.000 -0.136 0.000 0.818 220 A HN 0.361 nan 8.150 nan 0.000 0.445 221 T N 0.227 114.761 114.554 -0.034 0.000 2.746 221 T HA -0.018 4.331 4.350 -0.000 0.000 0.267 221 T C 2.203 176.889 174.700 -0.022 0.000 1.039 221 T CA 1.549 63.625 62.100 -0.040 0.000 1.142 221 T CB -0.433 68.407 68.868 -0.047 0.000 0.866 221 T HN 0.611 nan 8.240 nan 0.000 0.444 222 A N 1.200 124.009 122.820 -0.018 0.000 1.902 222 A HA -0.011 4.308 4.320 -0.000 0.000 0.217 222 A C 2.227 179.762 177.584 -0.082 0.000 1.181 222 A CA 1.233 53.253 52.037 -0.028 0.000 0.623 222 A CB -0.777 18.253 19.000 0.050 0.000 0.818 222 A HN 0.399 nan 8.150 nan 0.000 0.443 223 L N 0.164 121.361 121.223 -0.044 0.000 2.056 223 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 223 L C 1.855 178.663 176.870 -0.103 0.000 1.078 223 L CA 2.647 57.421 54.840 -0.109 0.000 0.749 223 L CB -0.699 41.352 42.059 -0.014 0.000 0.901 223 L HN 0.436 nan 8.230 nan 0.000 0.433 224 D N -0.866 119.503 120.400 -0.051 0.000 2.218 224 D HA -0.147 4.492 4.640 -0.000 0.000 0.204 224 D C 1.159 177.427 176.300 -0.054 0.000 0.976 224 D CA 0.942 54.925 54.000 -0.029 0.000 0.853 224 D CB 0.005 40.789 40.800 -0.026 0.000 0.939 224 D HN 0.396 nan 8.370 nan 0.000 0.481 225 N N -0.869 117.779 118.700 -0.085 0.000 2.275 225 N HA 0.186 4.926 4.740 -0.000 0.000 0.236 225 N C 0.555 175.973 175.510 -0.154 0.000 1.154 225 N CA 0.531 53.541 53.050 -0.065 0.000 0.866 225 N CB 1.267 39.765 38.487 0.018 0.000 1.093 225 N HN 0.184 nan 8.380 nan 0.000 0.515 226 G N 1.269 109.823 108.800 -0.411 0.000 2.198 226 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 226 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 226 G C 0.176 174.406 174.900 -1.117 0.000 1.025 226 G CA -0.211 44.290 45.100 -0.998 0.000 0.769 226 G HN 0.368 nan 8.290 nan 0.000 0.507 227 L N 0.610 121.426 121.223 -0.680 0.000 2.533 227 L HA 0.304 4.643 4.340 -0.000 0.000 0.239 227 L C 1.786 178.490 176.870 -0.277 0.000 1.376 227 L CA -0.741 53.903 54.840 -0.327 0.000 1.240 227 L CB -0.639 41.352 42.059 -0.114 0.000 1.487 227 L HN 0.151 nan 8.230 nan 0.000 0.419 228 F N 0.138 120.045 119.950 -0.071 0.000 2.171 228 F HA -0.210 4.317 4.527 0.000 0.000 0.300 228 F C 2.113 177.912 175.800 -0.002 0.000 1.090 228 F CA 1.140 59.032 58.000 -0.181 0.000 1.293 228 F CB -0.491 38.445 39.000 -0.108 0.000 1.013 228 F HN 0.269 nan 8.300 nan 0.000 0.486 229 I N -1.439 119.237 120.570 0.177 0.000 2.252 229 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 229 I C 2.388 178.580 176.117 0.126 0.000 1.102 229 I CA 1.395 62.703 61.300 0.014 0.000 1.385 229 I CB -0.625 37.090 38.000 -0.475 0.000 1.064 229 I HN 0.092 nan 8.210 nan 0.000 0.414 230 Y N 1.928 122.349 120.300 0.202 0.000 2.145 230 Y HA -0.222 4.327 4.550 -0.000 0.000 0.286 230 Y C 2.333 178.351 175.900 0.196 0.000 1.145 230 Y CA 1.613 59.874 58.100 0.269 0.000 1.148 230 Y CB -0.323 38.254 38.460 0.195 0.000 0.981 230 Y HN 0.005 nan 8.280 nan 0.000 0.507 231 L N -0.849 120.469 121.223 0.159 0.000 2.127 231 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 231 L C 2.760 179.710 176.870 0.132 0.000 1.089 231 L CA 1.638 56.558 54.840 0.133 0.000 0.757 231 L CB -0.825 41.275 42.059 0.069 0.000 0.899 231 L HN 0.272 nan 8.230 nan 0.000 0.434 232 S N -0.268 115.519 115.700 0.145 0.000 2.377 232 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 232 S C 1.774 176.421 174.600 0.078 0.000 1.030 232 S CA 1.067 59.356 58.200 0.148 0.000 0.970 232 S CB 0.042 63.356 63.200 0.189 0.000 0.830 232 S HN 0.491 nan 8.310 nan 0.000 0.473 233 E N 0.110 120.338 120.200 0.047 0.000 2.276 233 E HA 0.090 4.440 4.350 -0.000 0.000 0.193 233 E C 0.476 177.062 176.600 -0.024 0.000 0.983 233 E CA 0.188 56.608 56.400 0.034 0.000 0.861 233 E CB 0.144 29.901 29.700 0.094 0.000 0.817 233 E HN 0.213 nan 8.360 nan 0.000 0.485 234 K N 2.693 122.999 120.400 -0.156 0.000 2.219 234 K HA 0.030 4.350 4.320 -0.000 0.000 0.280 234 K C -1.043 175.558 176.600 0.001 0.000 1.104 234 K CA -0.200 55.982 56.287 -0.175 0.000 0.925 234 K CB 0.359 32.482 32.500 -0.628 0.000 1.261 234 K HN -0.183 nan 8.250 nan 0.000 0.445 235 D N 2.197 122.591 120.400 -0.011 0.000 2.472 235 D HA -0.060 4.580 4.640 -0.000 0.000 0.248 235 D C 0.097 176.323 176.300 -0.124 0.000 1.174 235 D CA 0.427 54.394 54.000 -0.056 0.000 0.883 235 D CB 0.712 41.457 40.800 -0.092 0.000 1.149 235 D HN 0.501 nan 8.370 nan 0.000 0.488 236 S N 1.013 116.606 115.700 -0.179 0.000 2.629 236 S HA 0.024 4.494 4.470 -0.000 0.000 0.236 236 S C 1.658 175.993 174.600 -0.442 0.000 1.010 236 S CA 0.167 58.120 58.200 -0.413 0.000 0.981 236 S CB -0.112 62.855 63.200 -0.390 0.000 0.919 236 S HN 0.418 nan 8.310 nan 0.000 0.514 237 S N 2.435 117.965 115.700 -0.284 0.000 2.400 237 S HA -0.057 4.413 4.470 -0.000 0.000 0.232 237 S C 1.712 176.156 174.600 -0.260 0.000 1.025 237 S CA 0.694 58.770 58.200 -0.206 0.000 0.993 237 S CB -0.638 62.484 63.200 -0.130 0.000 0.808 237 S HN 0.368 nan 8.310 nan 0.000 0.478 238 L N 1.849 122.839 121.223 -0.387 0.000 2.072 238 L HA 0.044 4.383 4.340 -0.000 0.000 0.205 238 L C 2.499 179.130 176.870 -0.398 0.000 1.079 238 L CA 1.751 56.371 54.840 -0.366 0.000 0.752 238 L CB -2.150 39.676 42.059 -0.388 0.000 0.906 238 L HN 0.497 nan 8.230 nan 0.000 0.436 239 H N -1.108 117.622 119.070 -0.567 0.000 2.319 239 H HA -0.201 4.354 4.556 -0.000 0.000 0.299 239 H C 2.135 177.186 175.328 -0.462 0.000 1.092 239 H CA 1.154 56.740 56.048 -0.770 0.000 1.302 239 H CB 0.002 28.822 29.762 -1.569 0.000 1.373 239 H HN 0.125 nan 8.280 nan 0.000 0.497 240 L N 1.441 122.490 121.223 -0.290 0.000 2.017 240 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 240 L C 2.194 179.108 176.870 0.073 0.000 1.073 240 L CA 1.784 56.611 54.840 -0.021 0.000 0.745 240 L CB -0.384 41.682 42.059 0.011 0.000 0.894 240 L HN 0.002 nan 8.230 nan 0.000 0.432 241 K N -0.519 119.880 120.400 -0.001 0.000 2.097 241 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 241 K C 2.208 178.843 176.600 0.058 0.000 1.049 241 K CA 1.388 57.698 56.287 0.039 0.000 0.933 241 K CB -0.122 32.373 32.500 -0.009 0.000 0.717 241 K HN 0.267 nan 8.250 nan 0.000 0.442 242 R N -0.053 120.467 120.500 0.033 0.000 2.073 242 R HA -0.026 4.313 4.340 -0.000 0.000 0.229 242 R C 2.344 178.718 176.300 0.123 0.000 1.120 242 R CA 1.307 57.447 56.100 0.066 0.000 0.967 242 R CB -0.472 29.867 30.300 0.065 0.000 0.862 242 R HN 0.233 nan 8.270 nan 0.000 0.436 243 L N 0.978 122.308 121.223 0.179 0.000 2.083 243 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 243 L C 2.463 179.430 176.870 0.161 0.000 1.083 243 L CA 1.233 56.227 54.840 0.257 0.000 0.752 243 L CB -0.353 41.947 42.059 0.401 0.000 0.899 243 L HN 0.141 nan 8.230 nan 0.000 0.433 244 E N 0.126 120.453 120.200 0.210 0.000 2.051 244 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 244 E C 1.732 178.339 176.600 0.013 0.000 0.991 244 E CA 1.358 57.841 56.400 0.138 0.000 0.799 244 E CB -0.272 29.583 29.700 0.258 0.000 0.748 244 E HN 0.507 nan 8.360 nan 0.000 0.449 245 D N 1.285 121.710 120.400 0.042 0.000 2.092 245 D HA -0.157 4.482 4.640 -0.000 0.000 0.193 245 D C 1.598 177.873 176.300 -0.042 0.000 0.994 245 D CA 1.079 55.087 54.000 0.015 0.000 0.828 245 D CB -0.395 40.423 40.800 0.030 0.000 0.963 245 D HN 0.115 nan 8.370 nan 0.000 0.450 246 D N 0.090 120.456 120.400 -0.057 0.000 2.133 246 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 246 D C 2.221 178.344 176.300 -0.294 0.000 0.997 246 D CA 0.646 54.550 54.000 -0.159 0.000 0.840 246 D CB -0.242 40.492 40.800 -0.110 0.000 0.947 246 D HN 0.263 nan 8.370 nan 0.000 0.452 247 L N 0.053 121.047 121.223 -0.381 0.000 2.375 247 L HA 0.043 4.383 4.340 -0.000 0.000 0.215 247 L C 2.262 178.898 176.870 -0.390 0.000 1.108 247 L CA 0.225 54.715 54.840 -0.584 0.000 0.830 247 L CB 0.084 41.441 42.059 -1.170 0.000 0.959 247 L HN -0.135 nan 8.230 nan 0.000 0.457 248 S N -0.422 115.134 115.700 -0.240 0.000 2.428 248 S HA -0.027 4.442 4.470 -0.000 0.000 0.230 248 S C 0.740 175.400 174.600 0.100 0.000 1.014 248 S CA 0.682 58.905 58.200 0.038 0.000 0.957 248 S CB -0.062 63.189 63.200 0.084 0.000 0.784 248 S HN 0.301 nan 8.310 nan 0.000 0.499 249 K N 2.232 122.671 120.400 0.065 0.000 2.326 249 K HA 0.130 4.450 4.320 -0.000 0.000 0.275 249 K C -0.642 176.056 176.600 0.164 0.000 1.018 249 K CA -0.307 56.033 56.287 0.089 0.000 0.962 249 K CB 0.271 32.791 32.500 0.033 0.000 0.953 249 K HN 0.069 nan 8.250 nan 0.000 0.475 250 D N 3.183 123.663 120.400 0.134 0.000 2.423 250 D HA 0.066 4.705 4.640 -0.000 0.000 0.238 250 D C -2.218 174.089 176.300 0.012 0.000 1.142 250 D CA -1.312 52.739 54.000 0.085 0.000 0.884 250 D CB 0.131 41.003 40.800 0.120 0.000 1.199 250 D HN 0.205 nan 8.370 nan 0.000 0.438 251 P HA 0.045 nan 4.420 nan 0.000 0.268 251 P C -0.543 176.705 177.300 -0.088 0.000 1.208 251 P CA -0.215 62.751 63.100 -0.224 0.000 0.777 251 P CB 0.482 31.731 31.700 -0.752 0.000 0.875 252 L N 2.486 123.737 121.223 0.047 0.000 2.292 252 L HA 0.311 4.651 4.340 -0.000 0.000 0.284 252 L C -0.144 176.826 176.870 0.166 0.000 1.065 252 L CA -0.038 54.868 54.840 0.111 0.000 0.806 252 L CB 0.460 42.571 42.059 0.087 0.000 1.175 252 L HN 0.199 nan 8.230 nan 0.000 0.431 253 L N 3.176 124.524 121.223 0.209 0.000 2.298 253 L HA 0.579 4.919 4.340 -0.000 0.000 0.284 253 L C -0.014 176.926 176.870 0.117 0.000 1.013 253 L CA -0.053 54.908 54.840 0.202 0.000 0.824 253 L CB 1.501 43.730 42.059 0.283 0.000 1.221 253 L HN 0.713 nan 8.230 nan 0.000 0.418 254 T N 2.398 116.985 114.554 0.054 0.000 2.892 254 T HA 0.671 5.021 4.350 -0.000 0.000 0.311 254 T C -2.778 171.897 174.700 -0.041 0.000 1.033 254 T CA -1.978 60.136 62.100 0.024 0.000 0.991 254 T CB 1.433 70.319 68.868 0.029 0.000 0.981 254 T HN 0.176 nan 8.240 nan 0.000 0.457 255 P HA 0.444 nan 4.420 nan 0.000 0.275 255 P C -0.103 177.155 177.300 -0.070 0.000 1.228 255 P CA -0.231 62.802 63.100 -0.110 0.000 0.786 255 P CB 1.070 32.743 31.700 -0.044 0.000 0.927 256 S N 0.553 116.196 115.700 -0.095 0.000 2.561 256 S HA 0.163 4.633 4.470 -0.000 0.000 0.282 256 S C 1.238 175.808 174.600 -0.051 0.000 1.123 256 S CA -0.579 57.584 58.200 -0.063 0.000 1.011 256 S CB 0.441 63.598 63.200 -0.072 0.000 1.244 256 S HN 0.469 nan 8.310 nan 0.000 0.503 257 E N 1.002 121.178 120.200 -0.040 0.000 2.016 257 E HA 0.000 4.350 4.350 -0.000 0.000 0.190 257 E C 0.736 177.308 176.600 -0.047 0.000 0.985 257 E CA 1.244 57.624 56.400 -0.032 0.000 0.802 257 E CB -0.348 29.339 29.700 -0.023 0.000 0.762 257 E HN 0.482 nan 8.360 nan 0.000 0.448 258 N N 0.002 118.668 118.700 -0.057 0.000 2.214 258 N HA 0.102 4.842 4.740 -0.000 0.000 0.214 258 N C -0.785 174.662 175.510 -0.106 0.000 1.132 258 N CA 0.045 53.056 53.050 -0.065 0.000 0.856 258 N CB 1.001 39.459 38.487 -0.048 0.000 1.020 258 N HN 0.041 nan 8.380 nan 0.000 0.509 259 E N 0.007 120.119 120.200 -0.147 0.000 2.407 259 E HA 0.408 4.758 4.350 -0.000 0.000 0.279 259 E C -1.384 175.024 176.600 -0.319 0.000 1.012 259 E CA -0.737 55.535 56.400 -0.214 0.000 0.800 259 E CB 2.179 31.795 29.700 -0.139 0.000 1.276 259 E HN -0.081 nan 8.360 nan 0.000 0.452 260 I N 1.898 122.179 120.570 -0.482 0.000 2.410 260 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 260 I C -0.630 175.326 176.117 -0.267 0.000 1.009 260 I CA -0.501 60.481 61.300 -0.530 0.000 1.111 260 I CB 1.256 38.590 38.000 -1.108 0.000 1.262 260 I HN 0.234 nan 8.210 nan 0.000 0.443 261 N N 5.735 124.362 118.700 -0.120 0.000 2.426 261 N HA 0.440 5.180 4.740 -0.000 0.000 0.275 261 N C -0.967 174.581 175.510 0.063 0.000 1.019 261 N CA -0.317 52.726 53.050 -0.012 0.000 0.941 261 N CB 2.459 40.943 38.487 -0.005 0.000 1.123 261 N HN 0.184 nan 8.380 nan 0.000 0.486 262 V N 2.588 122.581 119.914 0.132 0.000 2.448 262 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 262 V C 0.043 176.265 176.094 0.213 0.000 1.025 262 V CA -0.756 61.666 62.300 0.203 0.000 0.859 262 V CB 1.852 33.845 31.823 0.283 0.000 0.988 262 V HN 0.275 nan 8.190 nan 0.000 0.431 263 V N 5.415 125.455 119.914 0.210 0.000 2.444 263 V HA 0.483 4.603 4.120 -0.000 0.000 0.294 263 V C -0.615 175.623 176.094 0.240 0.000 1.022 263 V CA -0.334 62.120 62.300 0.257 0.000 0.850 263 V CB 1.437 33.351 31.823 0.152 0.000 0.992 263 V HN 0.836 nan 8.190 nan 0.000 0.426 264 Y N 4.745 125.088 120.300 0.073 0.000 3.214 264 Y HA 0.665 5.215 4.550 -0.001 0.000 0.291 264 Y C -0.380 175.159 175.900 -0.603 0.000 1.653 264 Y CA -0.754 57.200 58.100 -0.243 0.000 0.828 264 Y CB 1.021 39.409 38.460 -0.121 0.000 1.209 264 Y HN 0.321 nan 8.280 nan 0.000 0.715 265 K N 1.471 121.111 120.400 -1.266 0.000 2.378 265 K HA 0.277 4.597 4.320 -0.000 0.000 0.252 265 K C -1.355 174.882 176.600 -0.605 0.000 0.931 265 K CA -0.741 54.925 56.287 -1.036 0.000 0.794 265 K CB 1.543 33.327 32.500 -1.192 0.000 1.181 265 K HN 0.489 nan 8.250 nan 0.000 0.425 269 Y N 2.297 122.670 120.300 0.123 0.000 2.200 269 Y HA 0.050 4.600 4.550 -0.001 0.000 0.290 269 Y C 2.905 178.906 175.900 0.168 0.000 1.137 269 Y CA 1.761 59.935 58.100 0.122 0.000 1.163 269 Y CB -0.092 38.354 38.460 -0.024 0.000 0.988 269 Y HN 0.384 nan 8.280 nan 0.000 0.518 270 A N 0.242 123.246 122.820 0.306 0.000 1.877 270 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 270 A C 2.189 179.728 177.584 -0.074 0.000 1.186 270 A CA 1.561 53.643 52.037 0.076 0.000 0.620 270 A CB -1.062 18.037 19.000 0.164 0.000 0.822 270 A HN 0.456 nan 8.150 nan 0.000 0.443 271 L N -0.440 120.878 121.223 0.157 0.000 2.046 271 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 271 L C 2.818 179.760 176.870 0.120 0.000 1.077 271 L CA 1.537 56.474 54.840 0.161 0.000 0.747 271 L CB -0.640 41.629 42.059 0.350 0.000 0.896 271 L HN 0.328 nan 8.230 nan 0.000 0.432 272 S N -1.537 114.291 115.700 0.213 0.000 2.368 272 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 272 S C 1.944 176.702 174.600 0.263 0.000 1.029 272 S CA 0.922 59.211 58.200 0.148 0.000 0.988 272 S CB -0.457 62.894 63.200 0.252 0.000 0.838 272 S HN 0.486 nan 8.310 nan 0.000 0.462 273 H N 1.742 120.965 119.070 0.255 0.000 2.321 273 H HA -0.013 4.543 4.556 -0.001 0.000 0.300 273 H C 2.303 177.835 175.328 0.340 0.000 1.087 273 H CA 1.604 57.863 56.048 0.353 0.000 1.319 273 H CB -0.445 29.561 29.762 0.407 0.000 1.379 273 H HN 0.366 nan 8.280 nan 0.000 0.501 274 A N 1.523 124.507 122.820 0.273 0.000 1.917 274 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 274 A C 2.592 180.270 177.584 0.158 0.000 1.182 274 A CA 1.665 53.867 52.037 0.275 0.000 0.633 274 A CB -0.978 18.112 19.000 0.150 0.000 0.819 274 A HN 0.452 nan 8.150 nan 0.000 0.448 275 L N -1.358 119.859 121.223 -0.009 0.000 1.970 275 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 275 L C 2.223 178.960 176.870 -0.223 0.000 1.071 275 L CA 2.228 56.948 54.840 -0.200 0.000 0.751 275 L CB -0.866 40.893 42.059 -0.500 0.000 0.889 275 L HN 0.343 nan 8.230 nan 0.000 0.432 276 F N -1.789 118.152 119.950 -0.015 0.000 2.234 276 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 276 F C 2.382 178.163 175.800 -0.032 0.000 1.087 276 F CA 1.465 59.422 58.000 -0.071 0.000 1.340 276 F CB -1.139 37.802 39.000 -0.099 0.000 1.031 276 F HN 0.163 nan 8.300 nan 0.000 0.500 277 Y N 0.516 120.791 120.300 -0.041 0.000 2.128 277 Y HA -0.258 4.291 4.550 -0.001 0.000 0.284 277 Y C 2.389 178.297 175.900 0.013 0.000 1.154 277 Y CA 1.653 59.717 58.100 -0.059 0.000 1.149 277 Y CB -0.625 37.771 38.460 -0.107 0.000 0.976 277 Y HN -0.136 nan 8.280 nan 0.000 0.505 278 V N 0.476 120.490 119.914 0.168 0.000 2.343 278 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 278 V C 2.373 178.485 176.094 0.030 0.000 1.051 278 V CA 2.162 64.507 62.300 0.076 0.000 1.036 278 V CB -0.657 31.273 31.823 0.178 0.000 0.654 278 V HN 0.458 nan 8.190 nan 0.000 0.451 279 I N 1.106 121.742 120.570 0.110 0.000 2.361 279 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 279 I C 2.587 178.783 176.117 0.132 0.000 1.133 279 I CA 1.673 63.110 61.300 0.229 0.000 1.413 279 I CB -0.420 37.679 38.000 0.165 0.000 1.073 279 I HN 0.499 nan 8.210 nan 0.000 0.424 280 S N 0.944 116.632 115.700 -0.021 0.000 2.469 280 S HA -0.237 4.233 4.470 -0.000 0.000 0.238 280 S C 2.029 176.495 174.600 -0.223 0.000 0.998 280 S CA 1.021 59.163 58.200 -0.098 0.000 0.957 280 S CB -0.427 62.694 63.200 -0.132 0.000 0.764 280 S HN 0.361 nan 8.310 nan 0.000 0.514 281 R N 1.091 121.333 120.500 -0.430 0.000 2.159 281 R HA 0.025 4.364 4.340 -0.000 0.000 0.237 281 R C 0.714 176.567 176.300 -0.744 0.000 1.131 281 R CA 1.466 57.132 56.100 -0.723 0.000 0.982 281 R CB -0.902 28.681 30.300 -1.196 0.000 0.868 281 R HN 0.541 nan 8.270 nan 0.000 0.453 282 F N 0.702 120.565 119.950 -0.146 0.000 2.645 282 F HA 0.306 4.833 4.527 -0.000 0.000 0.300 282 F C 0.605 176.422 175.800 0.028 0.000 1.115 282 F CA -0.179 57.749 58.000 -0.121 0.000 1.355 282 F CB -0.269 38.614 39.000 -0.195 0.000 1.026 282 F HN -0.052 nan 8.300 nan 0.000 0.536 283 S N 0.163 115.920 115.700 0.094 0.000 2.579 283 S HA 0.623 5.093 4.470 -0.000 0.000 0.275 283 S C 0.520 175.191 174.600 0.118 0.000 1.345 283 S CA 0.038 58.291 58.200 0.089 0.000 1.031 283 S CB 0.997 64.212 63.200 0.024 0.000 0.892 283 S HN 0.809 nan 8.310 nan 0.000 0.529 284 G N 1.688 110.551 108.800 0.106 0.000 2.662 284 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 284 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 284 G C -0.734 174.258 174.900 0.153 0.000 1.271 284 G CA -0.762 44.404 45.100 0.109 0.000 0.816 284 G HN 0.998 nan 8.290 nan 0.000 0.608 285 N N -1.283 117.507 118.700 0.150 0.000 2.441 285 N HA 0.295 5.034 4.740 -0.000 0.000 0.251 285 N C 0.258 175.936 175.510 0.279 0.000 1.242 285 N CA -0.071 53.105 53.050 0.210 0.000 0.898 285 N CB 0.986 39.565 38.487 0.154 0.000 1.100 285 N HN 0.427 nan 8.380 nan 0.000 0.443 286 V N 2.907 122.986 119.914 0.275 0.000 2.288 286 V HA 0.067 4.187 4.120 -0.000 0.000 0.266 286 V C 0.213 176.321 176.094 0.024 0.000 1.048 286 V CA -0.551 61.847 62.300 0.163 0.000 0.842 286 V CB 0.110 32.038 31.823 0.175 0.000 1.064 286 V HN 0.688 nan 8.190 nan 0.000 0.472 287 D N 4.380 124.651 120.400 -0.215 0.000 2.348 287 D HA 0.215 4.854 4.640 -0.000 0.000 0.249 287 D C 1.177 177.285 176.300 -0.320 0.000 1.110 287 D CA -0.671 52.989 54.000 -0.567 0.000 0.967 287 D CB 2.204 42.531 40.800 -0.788 0.000 1.139 287 D HN 0.235 nan 8.370 nan 0.000 0.466 288 L N -0.030 121.009 121.223 -0.306 0.000 2.083 288 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 288 L C 1.865 178.639 176.870 -0.159 0.000 1.083 288 L CA 1.281 56.011 54.840 -0.183 0.000 0.752 288 L CB -0.424 41.541 42.059 -0.156 0.000 0.899 288 L HN 0.399 nan 8.230 nan 0.000 0.433 289 D N -0.654 119.634 120.400 -0.186 0.000 2.144 289 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 289 D C 2.200 178.390 176.300 -0.184 0.000 0.978 289 D CA 1.337 55.246 54.000 -0.152 0.000 0.833 289 D CB -0.086 40.626 40.800 -0.145 0.000 0.961 289 D HN 0.213 nan 8.370 nan 0.000 0.470 290 T N 1.296 115.691 114.554 -0.265 0.000 2.708 290 T HA -0.152 4.197 4.350 -0.000 0.000 0.266 290 T C 1.896 176.256 174.700 -0.566 0.000 1.037 290 T CA 0.616 62.452 62.100 -0.440 0.000 1.146 290 T CB -0.312 68.295 68.868 -0.435 0.000 0.865 290 T HN 0.042 nan 8.240 nan 0.000 0.435 291 L N 1.183 122.219 121.223 -0.312 0.000 2.083 291 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 291 L C 2.426 179.265 176.870 -0.053 0.000 1.083 291 L CA 1.650 56.417 54.840 -0.122 0.000 0.752 291 L CB -0.471 41.603 42.059 0.025 0.000 0.899 291 L HN 0.082 nan 8.230 nan 0.000 0.433 292 R N -1.502 118.965 120.500 -0.056 0.000 2.091 292 R HA -0.213 4.126 4.340 -0.000 0.000 0.238 292 R C 2.412 178.709 176.300 -0.005 0.000 1.136 292 R CA 1.561 57.654 56.100 -0.012 0.000 0.959 292 R CB -0.777 29.512 30.300 -0.020 0.000 0.856 292 R HN 0.585 nan 8.270 nan 0.000 0.437 293 H N -0.163 118.828 119.070 -0.133 0.000 2.321 293 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 293 H C 1.602 176.934 175.328 0.007 0.000 1.087 293 H CA 1.763 57.751 56.048 -0.099 0.000 1.319 293 H CB 0.044 29.709 29.762 -0.163 0.000 1.379 293 H HN 0.165 nan 8.280 nan 0.000 0.501 294 Y N 0.764 120.982 120.300 -0.136 0.000 2.165 294 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 294 Y C 3.053 178.781 175.900 -0.288 0.000 1.155 294 Y CA 0.930 58.818 58.100 -0.354 0.000 1.164 294 Y CB -1.255 36.596 38.460 -1.016 0.000 0.978 294 Y HN 0.324 nan 8.280 nan 0.000 0.513 295 A N 0.065 122.914 122.820 0.049 0.000 1.908 295 A HA -0.174 4.145 4.320 -0.000 0.000 0.218 295 A C 2.194 179.826 177.584 0.080 0.000 1.181 295 A CA 1.820 53.959 52.037 0.171 0.000 0.627 295 A CB -0.448 18.645 19.000 0.154 0.000 0.818 295 A HN 0.332 nan 8.150 nan 0.000 0.445 296 E N -0.765 119.418 120.200 -0.029 0.000 2.152 296 E HA -0.077 4.272 4.350 -0.000 0.000 0.192 296 E C 1.836 178.348 176.600 -0.148 0.000 0.983 296 E CA 1.611 57.965 56.400 -0.077 0.000 0.818 296 E CB -0.315 29.323 29.700 -0.103 0.000 0.758 296 E HN 0.625 nan 8.360 nan 0.000 0.467 297 T N -0.946 113.452 114.554 -0.260 0.000 3.039 297 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 297 T C 0.728 175.147 174.700 -0.468 0.000 1.052 297 T CA 0.424 62.225 62.100 -0.498 0.000 1.125 297 T CB 0.087 68.427 68.868 -0.880 0.000 0.908 297 T HN 0.111 nan 8.240 nan 0.000 0.473 298 Y N 0.601 120.951 120.300 0.083 0.000 2.626 298 Y HA 0.689 5.239 4.550 -0.001 0.000 0.248 298 Y C 0.497 176.598 175.900 0.334 0.000 1.147 298 Y CA -1.110 57.133 58.100 0.239 0.000 1.219 298 Y CB 0.634 39.314 38.460 0.367 0.000 1.279 298 Y HN 0.126 nan 8.280 nan 0.000 0.541 299 A N -0.345 122.703 122.820 0.380 0.000 2.374 299 A HA 0.597 4.917 4.320 -0.000 0.000 0.317 299 A C -0.671 177.008 177.584 0.159 0.000 1.094 299 A CA -0.660 51.554 52.037 0.295 0.000 0.765 299 A CB 0.911 20.121 19.000 0.351 0.000 1.268 299 A HN 0.016 nan 8.150 nan 0.000 0.438 300 D N 0.590 121.056 120.400 0.111 0.000 2.384 300 D HA 0.148 4.788 4.640 -0.000 0.000 0.244 300 D C 1.088 177.425 176.300 0.062 0.000 1.251 300 D CA -0.183 53.859 54.000 0.070 0.000 0.961 300 D CB 0.668 41.496 40.800 0.047 0.000 1.116 300 D HN 0.514 nan 8.370 nan 0.000 0.484 301 K N 0.038 120.463 120.400 0.041 0.000 2.063 301 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 301 K C 1.901 178.523 176.600 0.037 0.000 1.048 301 K CA 0.851 57.159 56.287 0.035 0.000 0.928 301 K CB -0.288 32.225 32.500 0.022 0.000 0.713 301 K HN 0.151 nan 8.250 nan 0.000 0.442 302 V N 1.378 121.310 119.914 0.029 0.000 2.307 302 V HA -0.202 3.917 4.120 -0.000 0.000 0.245 302 V C 2.265 178.384 176.094 0.041 0.000 1.045 302 V CA 2.017 64.332 62.300 0.025 0.000 1.024 302 V CB -0.673 31.156 31.823 0.009 0.000 0.651 302 V HN 0.370 nan 8.190 nan 0.000 0.449 303 T N -0.229 114.356 114.554 0.051 0.000 2.746 303 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 303 T C 2.033 176.799 174.700 0.109 0.000 1.039 303 T CA 1.848 63.993 62.100 0.075 0.000 1.142 303 T CB -0.274 68.637 68.868 0.073 0.000 0.866 303 T HN 0.419 nan 8.240 nan 0.000 0.444 304 R N 1.002 121.568 120.500 0.110 0.000 2.083 304 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 304 R C 2.583 178.937 176.300 0.090 0.000 1.137 304 R CA 1.565 57.735 56.100 0.117 0.000 0.951 304 R CB -0.493 29.861 30.300 0.089 0.000 0.851 304 R HN 0.364 nan 8.270 nan 0.000 0.434 305 A N 1.468 124.328 122.820 0.066 0.000 1.877 305 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 305 A C 2.130 179.752 177.584 0.063 0.000 1.186 305 A CA 1.336 53.406 52.037 0.054 0.000 0.620 305 A CB -0.447 18.576 19.000 0.038 0.000 0.822 305 A HN 0.310 nan 8.150 nan 0.000 0.443 306 I N 0.083 120.692 120.570 0.066 0.000 2.127 306 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 306 I C 2.479 178.660 176.117 0.106 0.000 1.075 306 I CA 1.403 62.746 61.300 0.072 0.000 1.334 306 I CB -1.298 36.734 38.000 0.053 0.000 1.040 306 I HN 0.310 nan 8.210 nan 0.000 0.405 307 I N 0.668 121.313 120.570 0.125 0.000 2.208 307 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 307 I C 2.429 178.620 176.117 0.124 0.000 1.097 307 I CA 1.419 62.809 61.300 0.151 0.000 1.363 307 I CB -0.365 37.755 38.000 0.201 0.000 1.051 307 I HN 0.280 nan 8.210 nan 0.000 0.413 308 E N 0.384 120.644 120.200 0.100 0.000 2.150 308 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 308 E C 1.783 178.425 176.600 0.069 0.000 0.985 308 E CA 1.168 57.611 56.400 0.073 0.000 0.814 308 E CB -0.168 29.565 29.700 0.055 0.000 0.752 308 E HN 0.408 nan 8.360 nan 0.000 0.466 309 N N 0.869 119.617 118.700 0.080 0.000 2.142 309 N HA -0.165 4.574 4.740 -0.000 0.000 0.186 309 N C 1.617 177.196 175.510 0.114 0.000 1.023 309 N CA 1.094 54.196 53.050 0.085 0.000 0.852 309 N CB 0.169 38.707 38.487 0.084 0.000 0.998 309 N HN 0.033 nan 8.380 nan 0.000 0.424 310 E N 0.062 120.351 120.200 0.149 0.000 2.077 310 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 310 E C 2.104 178.776 176.600 0.119 0.000 0.989 310 E CA 0.788 57.300 56.400 0.186 0.000 0.800 310 E CB -0.533 29.310 29.700 0.240 0.000 0.746 310 E HN 0.254 nan 8.360 nan 0.000 0.452 311 V N 2.156 122.123 119.914 0.088 0.000 2.358 311 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 311 V C 1.853 177.963 176.094 0.027 0.000 1.047 311 V CA 1.891 64.217 62.300 0.044 0.000 1.035 311 V CB -0.489 31.352 31.823 0.030 0.000 0.658 311 V HN 0.091 nan 8.190 nan 0.000 0.452 312 D N 0.136 120.557 120.400 0.035 0.000 2.123 312 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 312 D C 2.270 178.581 176.300 0.019 0.000 0.992 312 D CA 1.334 55.345 54.000 0.018 0.000 0.833 312 D CB -0.174 40.641 40.800 0.025 0.000 0.954 312 D HN 0.439 nan 8.370 nan 0.000 0.455 313 K N 0.072 120.505 120.400 0.056 0.000 2.025 313 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 313 K C 2.333 179.003 176.600 0.116 0.000 1.049 313 K CA 0.649 56.986 56.287 0.083 0.000 0.933 313 K CB -0.111 32.465 32.500 0.127 0.000 0.714 313 K HN 0.171 nan 8.250 nan 0.000 0.438 314 I N 1.560 122.178 120.570 0.080 0.000 2.264 314 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 314 I C 1.767 177.909 176.117 0.042 0.000 1.111 314 I CA 1.357 62.688 61.300 0.052 0.000 1.382 314 I CB -0.233 37.741 38.000 -0.042 0.000 1.060 314 I HN 0.194 nan 8.210 nan 0.000 0.418 315 E N 0.614 120.810 120.200 -0.006 0.000 2.516 315 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 315 E C 1.761 178.317 176.600 -0.073 0.000 1.069 315 E CA 0.344 56.721 56.400 -0.039 0.000 0.876 315 E CB 0.079 29.753 29.700 -0.043 0.000 0.843 315 E HN 0.449 nan 8.360 nan 0.000 0.530 316 K N -0.199 120.120 120.400 -0.136 0.000 2.305 316 K HA 0.003 4.322 4.320 -0.000 0.000 0.199 316 K C -0.011 176.339 176.600 -0.417 0.000 1.047 316 K CA 0.545 56.638 56.287 -0.324 0.000 0.976 316 K CB 0.295 32.494 32.500 -0.500 0.000 0.765 316 K HN 0.059 nan 8.250 nan 0.000 0.474 317 Y N 1.034 121.318 120.300 -0.027 0.000 2.419 317 Y HA 0.165 4.715 4.550 -0.001 0.000 0.328 317 Y C 0.809 176.699 175.900 -0.018 0.000 1.162 317 Y CA -1.186 56.914 58.100 0.001 0.000 1.174 317 Y CB 0.985 39.456 38.460 0.017 0.000 1.228 317 Y HN -0.134 nan 8.280 nan 0.000 0.473 321 S N -0.951 114.825 115.700 0.128 0.000 2.383 321 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 321 S C 0.914 175.591 174.600 0.128 0.000 1.026 321 S CA 1.629 59.909 58.200 0.134 0.000 0.981 321 S CB -0.506 62.742 63.200 0.080 0.000 0.818 321 S HN 0.937 nan 8.310 nan 0.000 0.472 322 E N 1.414 121.677 120.200 0.105 0.000 2.343 322 E HA 0.298 4.648 4.350 -0.000 0.000 0.269 322 E C -0.703 175.982 176.600 0.141 0.000 1.047 322 E CA -0.991 55.454 56.400 0.074 0.000 0.874 322 E CB 0.570 30.302 29.700 0.053 0.000 1.033 322 E HN 0.249 nan 8.360 nan 0.000 0.409 323 R N 2.322 122.879 120.500 0.094 0.000 2.298 323 R HA 0.283 4.623 4.340 -0.000 0.000 0.310 323 R C -0.207 176.273 176.300 0.301 0.000 1.068 323 R CA -0.521 55.698 56.100 0.198 0.000 0.957 323 R CB 0.605 30.907 30.300 0.004 0.000 1.003 323 R HN 0.422 nan 8.270 nan 0.000 0.454 324 K N 3.069 123.700 120.400 0.385 0.000 2.385 324 K HA 0.392 4.712 4.320 -0.000 0.000 0.248 324 K C -0.010 176.759 176.600 0.282 0.000 0.955 324 K CA -0.968 55.509 56.287 0.317 0.000 0.816 324 K CB 2.048 34.704 32.500 0.260 0.000 1.250 324 K HN 0.350 nan 8.250 nan 0.000 0.434 325 L N 2.557 123.810 121.223 0.051 0.000 2.439 325 L HA 0.126 4.465 4.340 -0.000 0.000 0.269 325 L C 2.009 178.906 176.870 0.046 0.000 1.179 325 L CA -0.222 54.550 54.840 -0.113 0.000 0.828 325 L CB 0.181 42.106 42.059 -0.224 0.000 1.106 325 L HN 0.472 nan 8.230 nan 0.000 0.467 326 L N 2.257 123.499 121.223 0.031 0.000 2.129 326 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 326 L C 2.403 179.211 176.870 -0.103 0.000 1.087 326 L CA 1.477 56.318 54.840 0.002 0.000 0.757 326 L CB -0.749 41.289 42.059 -0.036 0.000 0.896 326 L HN 0.999 nan 8.230 nan 0.000 0.434 327 G N -0.022 108.739 108.800 -0.064 0.000 2.469 327 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.220 327 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.220 327 G C 1.280 176.099 174.900 -0.135 0.000 1.136 327 G CA 0.661 45.714 45.100 -0.078 0.000 0.759 327 G HN 0.487 nan 8.290 nan 0.000 0.562 328 E N -0.869 119.239 120.200 -0.153 0.000 2.510 328 E HA -0.015 4.335 4.350 -0.000 0.000 0.202 328 E C -0.063 176.191 176.600 -0.577 0.000 1.072 328 E CA 0.276 56.481 56.400 -0.326 0.000 0.883 328 E CB -0.056 29.424 29.700 -0.367 0.000 0.818 328 E HN 0.631 nan 8.360 nan 0.000 0.548 341 I N 1.819 122.395 120.570 0.009 0.000 2.226 341 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 341 I C 2.230 178.353 176.117 0.010 0.000 1.100 341 I CA 1.208 62.520 61.300 0.020 0.000 1.374 341 I CB -0.053 37.953 38.000 0.010 0.000 1.057 341 I HN 0.151 nan 8.210 nan 0.000 0.413 342 L N 0.025 121.191 121.223 -0.096 0.000 2.010 342 L HA -0.316 4.024 4.340 -0.000 0.000 0.219 342 L C 2.113 178.860 176.870 -0.204 0.000 1.077 342 L CA 2.217 56.919 54.840 -0.231 0.000 0.773 342 L CB -1.077 40.693 42.059 -0.482 0.000 0.892 342 L HN 0.321 nan 8.230 nan 0.000 0.436 343 Y N -0.754 119.518 120.300 -0.046 0.000 2.365 343 Y HA 0.167 4.717 4.550 -0.001 0.000 0.293 343 Y C 2.462 178.322 175.900 -0.067 0.000 1.119 343 Y CA 0.766 58.833 58.100 -0.054 0.000 1.203 343 Y CB -0.900 37.518 38.460 -0.070 0.000 1.026 343 Y HN 0.287 nan 8.280 nan 0.000 0.549 344 A N -0.906 121.937 122.820 0.038 0.000 2.067 344 A HA -0.150 4.169 4.320 -0.000 0.000 0.219 344 A C 1.235 178.647 177.584 -0.286 0.000 1.158 344 A CA 1.386 53.345 52.037 -0.131 0.000 0.661 344 A CB -0.606 18.267 19.000 -0.211 0.000 0.801 344 A HN 0.477 nan 8.150 nan 0.000 0.452 345 H N -1.092 117.950 119.070 -0.046 0.000 2.487 345 H HA 0.281 4.837 4.556 -0.000 0.000 0.290 345 H C 1.378 176.717 175.328 0.018 0.000 1.081 345 H CA 0.224 56.240 56.048 -0.053 0.000 1.116 345 H CB -0.256 29.397 29.762 -0.182 0.000 1.560 345 H HN 0.550 nan 8.280 nan 0.000 0.548 346 G N 1.046 109.909 108.800 0.105 0.000 2.341 346 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.292 346 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.292 346 G C 1.262 176.224 174.900 0.104 0.000 1.021 346 G CA 0.681 45.848 45.100 0.112 0.000 0.905 346 G HN 0.841 nan 8.290 nan 0.000 0.508 347 G N -2.167 106.669 108.800 0.060 0.000 2.175 347 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.244 347 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.244 347 G C 0.395 175.418 174.900 0.206 0.000 0.982 347 G CA 0.477 45.625 45.100 0.080 0.000 0.641 347 G HN 1.446 nan 8.290 nan 0.000 0.527 348 L N 2.204 123.536 121.223 0.182 0.000 2.784 348 L HA 0.347 4.687 4.340 -0.000 0.000 0.241 348 L C -1.988 174.949 176.870 0.112 0.000 1.352 348 L CA -1.812 53.151 54.840 0.206 0.000 0.911 348 L CB 1.238 43.428 42.059 0.217 0.000 1.227 348 L HN -0.027 nan 8.230 nan 0.000 0.501 349 P HA 0.006 nan 4.420 nan 0.000 0.271 349 P C 0.053 177.303 177.300 -0.084 0.000 1.216 349 P CA -0.089 62.910 63.100 -0.168 0.000 0.771 349 P CB 0.844 32.480 31.700 -0.107 0.000 0.864 350 Y N 2.205 122.349 120.300 -0.260 0.000 2.274 350 Y HA -0.069 4.481 4.550 -0.000 0.000 0.290 350 Y C 2.579 178.399 175.900 -0.133 0.000 1.145 350 Y CA 1.073 59.065 58.100 -0.180 0.000 1.203 350 Y CB -1.867 36.476 38.460 -0.194 0.000 0.984 350 Y HN 0.416 nan 8.280 nan 0.000 0.533 351 A N -0.765 122.063 122.820 0.013 0.000 2.218 351 A HA 0.323 4.642 4.320 -0.000 0.000 0.209 351 A C 2.150 179.683 177.584 -0.086 0.000 1.168 351 A CA 1.007 53.020 52.037 -0.041 0.000 0.804 351 A CB -0.693 18.283 19.000 -0.039 0.000 0.834 351 A HN 0.382 nan 8.150 nan 0.000 0.482 352 G N -1.515 107.247 108.800 -0.063 0.000 3.695 352 G HA2 0.410 4.369 3.960 -0.000 0.000 0.277 352 G HA3 0.410 4.369 3.960 -0.000 0.000 0.277 352 G C -0.041 174.898 174.900 0.066 0.000 1.001 352 G CA 0.381 45.450 45.100 -0.053 0.000 0.837 352 G HN 0.232 nan 8.290 nan 0.000 0.492 353 T N 0.457 115.034 114.554 0.038 0.000 2.921 353 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 353 T C -1.243 173.464 174.700 0.010 0.000 1.013 353 T CA -0.372 61.834 62.100 0.176 0.000 0.990 353 T CB 1.704 70.714 68.868 0.236 0.000 1.023 353 T HN 0.105 nan 8.240 nan 0.000 0.447 354 Y N 0.951 121.359 120.300 0.181 0.000 2.374 354 Y HA 0.702 5.252 4.550 -0.000 0.000 0.322 354 Y C 0.371 176.371 175.900 0.167 0.000 1.275 354 Y CA -0.708 57.497 58.100 0.175 0.000 1.307 354 Y CB 1.177 39.750 38.460 0.189 0.000 1.282 354 Y HN 0.424 nan 8.280 nan 0.000 0.509 355 V N 2.643 122.764 119.914 0.345 0.000 2.925 355 V HA 0.701 4.821 4.120 -0.000 0.000 0.311 355 V C -1.861 174.410 176.094 0.296 0.000 1.104 355 V CA -0.691 61.718 62.300 0.183 0.000 0.954 355 V CB 1.957 33.760 31.823 -0.034 0.000 1.022 355 V HN 0.746 nan 8.190 nan 0.000 0.427 356 Y N 2.507 122.872 120.300 0.108 0.000 2.641 356 Y HA 0.689 5.238 4.550 -0.001 0.000 0.333 356 Y C -1.242 174.740 175.900 0.136 0.000 1.174 356 Y CA -1.286 56.880 58.100 0.110 0.000 1.057 356 Y CB 1.509 40.026 38.460 0.096 0.000 1.322 356 Y HN 0.603 nan 8.280 nan 0.000 0.457 357 K N 1.954 122.481 120.400 0.212 0.000 2.274 357 K HA 0.429 4.749 4.320 -0.000 0.000 0.262 357 K C -1.482 175.278 176.600 0.267 0.000 0.961 357 K CA -0.532 55.840 56.287 0.142 0.000 0.833 357 K CB 1.586 34.135 32.500 0.081 0.000 1.102 357 K HN 0.880 nan 8.250 nan 0.000 0.436 358 E N 4.505 124.883 120.200 0.297 0.000 2.234 358 E HA 0.155 4.504 4.350 -0.000 0.000 0.266 358 E C 0.033 176.760 176.600 0.211 0.000 0.877 358 E CA -0.576 55.988 56.400 0.273 0.000 0.758 358 E CB 1.010 30.888 29.700 0.296 0.000 1.170 358 E HN 0.578 nan 8.360 nan 0.000 0.415 359 K N 2.316 122.794 120.400 0.129 0.000 2.203 359 K HA -0.288 4.031 4.320 -0.000 0.000 0.206 359 K C 0.466 177.105 176.600 0.065 0.000 0.722 359 K CA 2.514 58.851 56.287 0.083 0.000 1.026 359 K CB -0.425 32.110 32.500 0.059 0.000 0.713 359 K HN 0.619 nan 8.250 nan 0.000 0.773 360 D N 0.991 121.421 120.400 0.050 0.000 2.369 360 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 360 D C -0.038 176.239 176.300 -0.037 0.000 1.077 360 D CA 0.478 54.482 54.000 0.007 0.000 0.842 360 D CB 0.397 41.194 40.800 -0.004 0.000 0.947 360 D HN 0.237 nan 8.370 nan 0.000 0.509 361 K N 0.421 120.800 120.400 -0.036 0.000 2.316 361 K HA 0.496 4.815 4.320 -0.000 0.000 0.251 361 K C -0.704 175.736 176.600 -0.266 0.000 0.934 361 K CA -0.770 55.383 56.287 -0.224 0.000 0.802 361 K CB 3.313 35.566 32.500 -0.412 0.000 1.171 361 K HN -0.279 nan 8.250 nan 0.000 0.426 362 V N 3.403 123.099 119.914 -0.365 0.000 2.439 362 V HA 0.294 4.413 4.120 -0.000 0.000 0.282 362 V C -0.871 174.876 176.094 -0.578 0.000 1.039 362 V CA -0.558 61.543 62.300 -0.331 0.000 0.913 362 V CB 0.217 31.909 31.823 -0.219 0.000 0.983 362 V HN 0.573 nan 8.190 nan 0.000 0.460 363 Y N 2.857 122.840 120.300 -0.529 0.000 2.468 363 Y HA 0.685 5.235 4.550 -0.001 0.000 0.342 363 Y C 0.148 175.836 175.900 -0.353 0.000 1.021 363 Y CA -1.020 56.764 58.100 -0.526 0.000 1.079 363 Y CB 2.163 40.098 38.460 -0.875 0.000 1.226 363 Y HN 0.514 nan 8.280 nan 0.000 0.460 364 V N -0.470 119.440 119.914 -0.008 0.000 2.628 364 V HA 0.895 5.015 4.120 -0.000 0.000 0.306 364 V C -0.460 175.689 176.094 0.092 0.000 1.045 364 V CA -0.470 61.861 62.300 0.052 0.000 0.905 364 V CB 1.450 33.285 31.823 0.020 0.000 0.997 364 V HN 0.816 nan 8.190 nan 0.000 0.436 365 T N 1.906 116.549 114.554 0.148 0.000 2.889 365 T HA 0.562 4.911 4.350 -0.000 0.000 0.315 365 T C -0.477 174.348 174.700 0.209 0.000 1.291 365 T CA -0.197 61.977 62.100 0.123 0.000 1.028 365 T CB 1.596 70.612 68.868 0.245 0.000 1.235 365 T HN 0.537 nan 8.240 nan 0.000 0.491 366 Y N 2.523 122.975 120.300 0.254 0.000 2.517 366 Y HA 0.324 4.874 4.550 -0.000 0.000 0.281 366 Y C 2.134 178.226 175.900 0.321 0.000 1.125 366 Y CA 0.434 58.693 58.100 0.265 0.000 1.283 366 Y CB -0.669 37.903 38.460 0.187 0.000 1.042 366 Y HN 1.096 nan 8.280 nan 0.000 0.547 367 G N 1.419 110.419 108.800 0.333 0.000 2.614 367 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.303 367 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.303 367 G C 0.780 175.768 174.900 0.147 0.000 1.270 367 G CA 0.737 45.902 45.100 0.108 0.000 0.988 367 G HN 0.409 nan 8.290 nan 0.000 0.551 368 D N 0.694 121.154 120.400 0.099 0.000 2.378 368 D HA 0.034 4.674 4.640 -0.000 0.000 0.227 368 D C 1.552 177.942 176.300 0.150 0.000 1.012 368 D CA 1.089 55.152 54.000 0.105 0.000 0.905 368 D CB -0.017 40.818 40.800 0.058 0.000 0.895 368 D HN 0.502 nan 8.370 nan 0.000 0.532 369 K N 0.113 120.650 120.400 0.227 0.000 2.387 369 K HA 0.179 4.498 4.320 -0.000 0.000 0.198 369 K C 1.706 178.344 176.600 0.063 0.000 1.022 369 K CA -0.290 56.084 56.287 0.146 0.000 1.128 369 K CB 0.515 33.111 32.500 0.159 0.000 0.853 369 K HN 0.260 nan 8.250 nan 0.000 0.523 370 I N 1.588 122.230 120.570 0.120 0.000 2.361 370 I HA -0.273 3.896 4.170 -0.000 0.000 0.251 370 I C 1.220 177.358 176.117 0.035 0.000 1.133 370 I CA 1.463 62.821 61.300 0.097 0.000 1.413 370 I CB 0.194 38.330 38.000 0.227 0.000 1.073 370 I HN 0.106 nan 8.210 nan 0.000 0.424 371 D N 0.852 121.275 120.400 0.037 0.000 2.117 371 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 371 D C 1.971 178.247 176.300 -0.040 0.000 0.987 371 D CA 1.355 55.363 54.000 0.014 0.000 0.829 371 D CB -0.219 40.595 40.800 0.023 0.000 0.961 371 D HN 0.543 nan 8.370 nan 0.000 0.460 372 E N 0.423 120.590 120.200 -0.056 0.000 2.085 372 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 372 E C 2.194 178.693 176.600 -0.169 0.000 0.994 372 E CA 0.491 56.835 56.400 -0.094 0.000 0.801 372 E CB 0.102 29.753 29.700 -0.082 0.000 0.743 372 E HN 0.249 nan 8.360 nan 0.000 0.453 373 I N 1.389 121.811 120.570 -0.247 0.000 2.202 373 I HA -0.228 3.941 4.170 -0.000 0.000 0.242 373 I C 2.555 178.450 176.117 -0.370 0.000 1.091 373 I CA 1.339 62.397 61.300 -0.402 0.000 1.368 373 I CB -1.051 36.520 38.000 -0.714 0.000 1.058 373 I HN 0.186 nan 8.210 nan 0.000 0.410 374 E N 1.266 121.302 120.200 -0.273 0.000 2.097 374 E HA -0.251 4.098 4.350 -0.000 0.000 0.196 374 E C 2.301 178.760 176.600 -0.235 0.000 1.000 374 E CA 1.434 57.660 56.400 -0.289 0.000 0.804 374 E CB -0.006 29.666 29.700 -0.047 0.000 0.740 374 E HN 0.371 nan 8.360 nan 0.000 0.454 375 R N -0.271 120.135 120.500 -0.157 0.000 2.193 375 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 375 R C 2.104 178.328 176.300 -0.127 0.000 1.110 375 R CA 1.452 57.482 56.100 -0.118 0.000 0.988 375 R CB -0.065 30.186 30.300 -0.081 0.000 0.871 375 R HN 0.385 nan 8.270 nan 0.000 0.458 376 Q N -0.086 119.608 119.800 -0.177 0.000 2.356 376 Q HA 0.174 4.514 4.340 -0.000 0.000 0.205 376 Q C 0.612 176.527 176.000 -0.142 0.000 0.901 376 Q CA -0.096 55.614 55.803 -0.154 0.000 0.938 376 Q CB 0.448 29.067 28.738 -0.199 0.000 1.081 376 Q HN 0.272 nan 8.270 nan 0.000 0.517 377 I N 0.000 120.442 120.570 -0.214 0.000 2.984 377 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 377 I CA 0.000 61.212 61.300 -0.147 0.000 1.566 377 I CB 0.000 37.797 38.000 -0.339 0.000 1.214 377 I HN 0.000 nan 8.210 nan 0.000 0.494