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 1fwl_1_B DATA FIRST_RESID 5 DATA SEQUENCE MKVRVKAPCT SANLGVGFDV FGLCLKEPYD VIEVEAIDDK EIIIEVDDKN DATA SEQUENCE IPTDPDKNVA GIVAKKMIDD FNIGKGVKIT IKKGVKAGSG LGSSAASSAG DATA SEQUENCE TAYAINELFK LNLDKLKLVD YASYGELASS GAKHADNVAP AIFGGFTMVT DATA SEQUENCE NYEPLEVLHI PIDFKLDILI AIPNISINTK EAREILPKAV GLKDLVNNVG DATA SEQUENCE KACGMVYALY NKDKSLFGRY MMSDKVIEPV RGKLIPNYFK IKEEVKDKVY DATA SEQUENCE GITISGSGPS IIAFPKEEFI DEVENILRDY YENTIRTEVG KGVEVV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.201 176.300 -0.164 0.000 1.140 5 M CA 0.000 55.193 55.300 -0.179 0.000 0.988 5 M CB 0.000 32.498 32.600 -0.171 0.000 1.302 6 K N 1.471 121.777 120.400 -0.156 0.000 2.553 6 K HA 0.800 5.120 4.320 -0.000 0.000 0.250 6 K C -1.748 174.778 176.600 -0.124 0.000 0.953 6 K CA -0.467 55.749 56.287 -0.118 0.000 0.800 6 K CB 2.640 35.095 32.500 -0.074 0.000 1.243 6 K HN 0.317 nan 8.250 nan 0.000 0.435 7 V N 4.225 124.069 119.914 -0.116 0.000 2.525 7 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 7 V C -0.777 175.287 176.094 -0.050 0.000 1.034 7 V CA -0.811 61.429 62.300 -0.100 0.000 0.863 7 V CB 1.753 33.490 31.823 -0.144 0.000 0.999 7 V HN 0.705 nan 8.190 nan 0.000 0.423 8 R N 3.090 123.573 120.500 -0.029 0.000 2.387 8 R HA 0.842 5.182 4.340 -0.000 0.000 0.314 8 R C -1.401 174.907 176.300 0.014 0.000 0.958 8 R CA -0.214 55.883 56.100 -0.005 0.000 0.846 8 R CB 1.870 32.165 30.300 -0.008 0.000 1.147 8 R HN 0.548 nan 8.270 nan 0.000 0.447 9 V N 3.395 123.327 119.914 0.030 0.000 3.130 9 V HA 0.457 4.577 4.120 -0.000 0.000 0.310 9 V C -1.121 174.970 176.094 -0.005 0.000 1.158 9 V CA -0.951 61.372 62.300 0.039 0.000 1.029 9 V CB 2.631 34.533 31.823 0.132 0.000 1.057 9 V HN 0.683 nan 8.190 nan 0.000 0.436 10 K N 2.327 122.680 120.400 -0.078 0.000 2.339 10 K HA 0.748 5.068 4.320 -0.000 0.000 0.264 10 K C -0.712 175.819 176.600 -0.114 0.000 0.986 10 K CA -0.342 55.853 56.287 -0.153 0.000 0.866 10 K CB 1.579 33.841 32.500 -0.396 0.000 1.103 10 K HN 0.778 nan 8.250 nan 0.000 0.441 11 A N 5.920 128.735 122.820 -0.008 0.000 2.256 11 A HA 0.454 4.773 4.320 -0.000 0.000 0.317 11 A C -2.413 175.205 177.584 0.057 0.000 1.318 11 A CA -1.618 50.417 52.037 -0.003 0.000 0.894 11 A CB 0.350 19.367 19.000 0.028 0.000 1.165 11 A HN 0.418 nan 8.150 nan 0.000 0.525 12 P HA 0.323 nan 4.420 nan 0.000 0.281 12 P C -0.152 177.188 177.300 0.065 0.000 1.249 12 P CA -0.412 62.736 63.100 0.079 0.000 0.810 12 P CB 0.983 32.704 31.700 0.035 0.000 1.008 13 C N 1.335 120.681 119.300 0.077 0.000 2.580 13 C HA 0.587 5.047 4.460 -0.000 0.000 0.371 13 C C 0.927 175.949 174.990 0.054 0.000 1.308 13 C CA 0.522 59.570 59.018 0.050 0.000 2.428 13 C CB 0.133 27.895 27.740 0.037 0.000 2.529 13 C HN 0.743 nan 8.230 nan 0.000 0.657 14 T N -0.963 113.620 114.554 0.048 0.000 2.894 14 T HA 0.525 4.875 4.350 -0.000 0.000 0.309 14 T C -0.936 173.804 174.700 0.067 0.000 1.208 14 T CA -0.490 61.650 62.100 0.066 0.000 1.016 14 T CB 1.556 70.463 68.868 0.065 0.000 1.192 14 T HN 0.613 nan 8.240 nan 0.000 0.491 15 S N 0.535 116.296 115.700 0.101 0.000 2.530 15 S HA 0.730 5.200 4.470 -0.000 0.000 0.322 15 S C -0.072 174.614 174.600 0.143 0.000 1.085 15 S CA -0.457 57.808 58.200 0.108 0.000 1.096 15 S CB 0.039 63.316 63.200 0.128 0.000 0.988 15 S HN 1.172 nan 8.310 nan 0.000 0.466 16 A N 4.545 127.435 122.820 0.117 0.000 2.281 16 A HA 0.810 5.130 4.320 -0.000 0.000 0.329 16 A C 0.804 178.488 177.584 0.167 0.000 1.122 16 A CA -0.383 51.739 52.037 0.142 0.000 0.850 16 A CB 0.260 19.327 19.000 0.111 0.000 1.207 16 A HN 1.006 nan 8.150 nan 0.000 0.495 17 N N -1.219 117.604 118.700 0.205 0.000 1.829 17 N HA -0.205 4.535 4.740 -0.000 0.000 0.213 17 N C 0.208 175.877 175.510 0.265 0.000 0.597 17 N CA 1.714 54.895 53.050 0.217 0.000 4.299 17 N CB -1.570 37.030 38.487 0.188 0.000 0.708 17 N HN 1.272 nan 8.380 nan 0.000 0.229 18 L N 1.141 122.529 121.223 0.275 0.000 3.746 18 L HA -0.186 4.154 4.340 -0.000 0.000 0.542 18 L C 1.481 178.502 176.870 0.251 0.000 1.268 18 L CA 0.864 55.895 54.840 0.317 0.000 0.818 18 L CB -2.324 40.026 42.059 0.484 0.000 1.472 18 L HN 0.920 nan 8.230 nan 0.000 0.843 19 G N 0.170 109.093 108.800 0.205 0.000 3.181 19 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.322 19 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.322 19 G C 0.713 175.743 174.900 0.218 0.000 1.246 19 G CA 1.291 46.505 45.100 0.191 0.000 0.989 19 G HN 1.176 nan 8.290 nan 0.000 0.607 20 V N -0.125 119.854 119.914 0.110 0.000 3.380 20 V HA 0.529 4.649 4.120 -0.000 0.000 0.268 20 V C 2.117 178.004 176.094 -0.346 0.000 1.168 20 V CA 2.026 64.312 62.300 -0.023 0.000 1.156 20 V CB -0.204 31.592 31.823 -0.045 0.000 0.785 20 V HN 1.690 nan 8.190 nan 0.000 0.487 21 G N 0.875 109.431 108.800 -0.406 0.000 3.448 21 G HA2 0.262 4.222 3.960 -0.000 0.000 0.261 21 G HA3 0.262 4.222 3.960 -0.000 0.000 0.261 21 G C 0.236 174.860 174.900 -0.461 0.000 1.173 21 G CA -0.428 44.067 45.100 -1.009 0.000 0.835 21 G HN 0.680 nan 8.290 nan 0.000 0.534 22 F N -0.524 119.311 119.950 -0.191 0.000 2.629 22 F HA 0.271 4.798 4.527 -0.000 0.000 0.377 22 F C 0.561 176.310 175.800 -0.086 0.000 1.101 22 F CA -0.743 57.201 58.000 -0.092 0.000 1.301 22 F CB 0.332 39.298 39.000 -0.058 0.000 1.062 22 F HN 0.107 nan 8.300 nan 0.000 0.583 23 D N 1.001 121.497 120.400 0.160 0.000 3.046 23 D HA -0.179 4.461 4.640 -0.000 0.000 0.210 23 D C 0.750 177.068 176.300 0.030 0.000 1.124 23 D CA 1.185 55.238 54.000 0.088 0.000 0.986 23 D CB -1.414 39.429 40.800 0.072 0.000 1.118 23 D HN 0.468 nan 8.370 nan 0.000 0.416 24 V N -1.100 118.809 119.914 -0.008 0.000 3.161 24 V HA 0.215 4.335 4.120 -0.000 0.000 0.221 24 V C 1.020 177.215 176.094 0.170 0.000 1.296 24 V CA 0.054 62.367 62.300 0.023 0.000 1.306 24 V CB 0.183 31.938 31.823 -0.114 0.000 1.171 24 V HN 0.080 nan 8.190 nan 0.000 0.513 25 F N 1.086 121.001 119.950 -0.057 0.000 2.418 25 F HA 0.560 5.087 4.527 -0.000 0.000 0.341 25 F C 0.798 176.525 175.800 -0.121 0.000 1.120 25 F CA 0.210 58.114 58.000 -0.159 0.000 1.232 25 F CB 1.012 40.045 39.000 0.056 0.000 1.175 25 F HN 0.252 nan 8.300 nan 0.000 0.569 26 G N 3.050 111.783 108.800 -0.112 0.000 2.753 26 G HA2 0.527 4.487 3.960 -0.000 0.000 0.297 26 G HA3 0.527 4.487 3.960 -0.000 0.000 0.297 26 G C -2.445 172.451 174.900 -0.007 0.000 1.430 26 G CA -0.534 44.565 45.100 -0.002 0.000 1.040 26 G HN 0.470 nan 8.290 nan 0.000 0.530 27 L N 2.298 123.614 121.223 0.155 0.000 2.376 27 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 27 L C -0.045 176.921 176.870 0.159 0.000 0.987 27 L CA -0.785 54.188 54.840 0.221 0.000 0.828 27 L CB 1.516 43.793 42.059 0.364 0.000 1.249 27 L HN 0.647 nan 8.230 nan 0.000 0.409 28 C N 6.182 125.559 119.300 0.129 0.000 2.514 28 C HA 0.509 4.969 4.460 -0.000 0.000 0.392 28 C C 0.346 175.392 174.990 0.092 0.000 1.294 28 C CA -0.769 58.306 59.018 0.095 0.000 1.957 28 C CB -1.073 26.712 27.740 0.075 0.000 2.541 28 C HN 0.798 nan 8.230 nan 0.000 0.569 29 L N 5.367 126.641 121.223 0.085 0.000 2.416 29 L HA 0.428 4.768 4.340 -0.000 0.000 0.263 29 L C 1.285 178.198 176.870 0.073 0.000 1.065 29 L CA -0.486 54.406 54.840 0.086 0.000 0.798 29 L CB 0.564 42.674 42.059 0.084 0.000 1.267 29 L HN 0.727 nan 8.230 nan 0.000 0.467 30 K N -0.351 120.097 120.400 0.080 0.000 2.276 30 K HA 0.151 4.471 4.320 -0.000 0.000 0.198 30 K C -0.293 176.409 176.600 0.170 0.000 1.052 30 K CA 0.637 56.973 56.287 0.082 0.000 0.984 30 K CB 0.600 33.140 32.500 0.066 0.000 0.836 30 K HN 0.605 nan 8.250 nan 0.000 0.490 31 E N -0.118 120.174 120.200 0.153 0.000 2.392 31 E HA 0.288 4.638 4.350 -0.000 0.000 0.279 31 E C -2.760 173.879 176.600 0.065 0.000 0.964 31 E CA -2.281 54.215 56.400 0.159 0.000 0.777 31 E CB 2.199 31.976 29.700 0.129 0.000 1.249 31 E HN -0.095 nan 8.360 nan 0.000 0.449 32 P HA 0.107 nan 4.420 nan 0.000 0.273 32 P C -1.385 175.939 177.300 0.040 0.000 1.250 32 P CA -0.044 63.018 63.100 -0.064 0.000 0.793 32 P CB 0.210 31.860 31.700 -0.083 0.000 1.011 33 Y N -3.032 117.266 120.300 -0.004 0.000 2.581 33 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 33 Y C -1.217 174.680 175.900 -0.006 0.000 1.108 33 Y CA -1.527 56.568 58.100 -0.007 0.000 1.033 33 Y CB 0.316 38.769 38.460 -0.012 0.000 1.318 33 Y HN 0.090 nan 8.280 nan 0.000 0.459 34 D N 1.400 121.942 120.400 0.237 0.000 2.264 34 D HA 0.500 5.140 4.640 -0.000 0.000 0.249 34 D C -0.882 175.553 176.300 0.225 0.000 1.070 34 D CA -0.224 53.870 54.000 0.156 0.000 0.912 34 D CB 2.238 43.092 40.800 0.089 0.000 1.193 34 D HN 0.486 nan 8.370 nan 0.000 0.427 35 V N 3.638 123.652 119.914 0.166 0.000 2.357 35 V HA 0.412 4.532 4.120 -0.000 0.000 0.284 35 V C 0.205 176.346 176.094 0.079 0.000 1.018 35 V CA -0.572 61.813 62.300 0.140 0.000 0.841 35 V CB 0.966 32.875 31.823 0.143 0.000 0.991 35 V HN 0.357 nan 8.190 nan 0.000 0.437 36 I N 4.129 124.735 120.570 0.061 0.000 2.509 36 I HA 0.556 4.726 4.170 -0.000 0.000 0.293 36 I C -0.287 175.850 176.117 0.033 0.000 1.020 36 I CA -0.489 60.839 61.300 0.046 0.000 1.088 36 I CB 2.364 40.394 38.000 0.050 0.000 1.267 36 I HN 0.608 nan 8.210 nan 0.000 0.430 37 E N 5.069 125.283 120.200 0.023 0.000 2.248 37 E HA 0.678 5.028 4.350 -0.000 0.000 0.267 37 E C -1.847 174.755 176.600 0.004 0.000 0.877 37 E CA -0.641 55.764 56.400 0.008 0.000 0.759 37 E CB 2.483 32.186 29.700 0.005 0.000 1.182 37 E HN 0.340 nan 8.360 nan 0.000 0.418 38 V N 4.080 123.986 119.914 -0.015 0.000 2.524 38 V HA 0.335 4.454 4.120 -0.000 0.000 0.297 38 V C -0.868 175.198 176.094 -0.047 0.000 1.035 38 V CA -0.768 61.523 62.300 -0.015 0.000 0.867 38 V CB 1.621 33.439 31.823 -0.009 0.000 1.004 38 V HN 0.701 nan 8.190 nan 0.000 0.426 39 E N 2.820 123.006 120.200 -0.024 0.000 2.227 39 E HA 0.794 5.144 4.350 -0.000 0.000 0.268 39 E C -0.472 176.130 176.600 0.003 0.000 0.907 39 E CA -0.968 55.408 56.400 -0.039 0.000 0.786 39 E CB 2.555 32.241 29.700 -0.023 0.000 1.191 39 E HN 0.756 nan 8.360 nan 0.000 0.411 40 A N 3.014 125.831 122.820 -0.005 0.000 2.320 40 A HA 0.514 4.834 4.320 -0.000 0.000 0.287 40 A C 0.069 177.692 177.584 0.065 0.000 1.181 40 A CA -0.461 51.634 52.037 0.097 0.000 0.831 40 A CB -0.309 18.770 19.000 0.132 0.000 1.102 40 A HN 0.627 nan 8.150 nan 0.000 0.513 41 I N -0.892 119.720 120.570 0.071 0.000 2.910 41 I HA 0.513 4.683 4.170 -0.000 0.000 0.310 41 I C -0.134 176.009 176.117 0.042 0.000 1.043 41 I CA -0.957 60.368 61.300 0.042 0.000 1.053 41 I CB 1.630 39.648 38.000 0.031 0.000 1.242 41 I HN 0.485 nan 8.210 nan 0.000 0.452 42 D N 1.816 122.232 120.400 0.028 0.000 2.106 42 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 42 D C 0.091 176.400 176.300 0.014 0.000 0.977 42 D CA 1.256 55.270 54.000 0.022 0.000 0.844 42 D CB -0.110 40.699 40.800 0.016 0.000 1.002 42 D HN 0.765 nan 8.370 nan 0.000 0.461 43 D N 1.568 121.975 120.400 0.012 0.000 2.472 43 D HA -0.087 4.552 4.640 -0.000 0.000 0.237 43 D C 0.121 176.424 176.300 0.005 0.000 1.141 43 D CA 0.088 54.092 54.000 0.007 0.000 0.875 43 D CB 0.759 41.563 40.800 0.007 0.000 1.192 43 D HN -0.027 nan 8.370 nan 0.000 0.450 44 K N 1.033 121.433 120.400 0.000 0.000 3.387 44 K HA -0.016 4.304 4.320 -0.000 0.000 0.300 44 K C -0.299 176.301 176.600 -0.001 0.000 0.980 44 K CA 0.177 56.462 56.287 -0.005 0.000 1.098 44 K CB -0.159 32.337 32.500 -0.008 0.000 1.227 44 K HN 0.367 nan 8.250 nan 0.000 0.367 45 E N 0.563 120.766 120.200 0.004 0.000 2.207 45 E HA 0.366 4.716 4.350 -0.000 0.000 0.270 45 E C -0.653 175.953 176.600 0.011 0.000 0.927 45 E CA -0.508 55.896 56.400 0.008 0.000 0.799 45 E CB 1.602 31.308 29.700 0.009 0.000 1.172 45 E HN 0.122 nan 8.360 nan 0.000 0.404 46 I N 4.301 124.878 120.570 0.012 0.000 2.328 46 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 46 I C -0.640 175.487 176.117 0.017 0.000 1.012 46 I CA -0.348 60.962 61.300 0.015 0.000 1.195 46 I CB 0.496 38.506 38.000 0.016 0.000 1.350 46 I HN 0.305 nan 8.210 nan 0.000 0.464 47 I N 7.295 127.877 120.570 0.019 0.000 2.404 47 I HA 0.480 4.650 4.170 -0.000 0.000 0.293 47 I C -0.365 175.763 176.117 0.019 0.000 0.992 47 I CA -0.662 60.648 61.300 0.018 0.000 1.149 47 I CB 1.964 39.973 38.000 0.016 0.000 1.315 47 I HN 0.352 nan 8.210 nan 0.000 0.446 48 I N 5.385 125.966 120.570 0.018 0.000 2.406 48 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 48 I C -0.384 175.743 176.117 0.016 0.000 0.999 48 I CA -0.502 60.809 61.300 0.019 0.000 1.124 48 I CB 1.551 39.563 38.000 0.020 0.000 1.289 48 I HN 0.555 nan 8.210 nan 0.000 0.441 49 E N 5.931 126.141 120.200 0.016 0.000 2.191 49 E HA 0.572 4.922 4.350 -0.000 0.000 0.263 49 E C -1.347 175.262 176.600 0.015 0.000 0.881 49 E CA -0.646 55.763 56.400 0.014 0.000 0.757 49 E CB 3.099 32.807 29.700 0.013 0.000 1.147 49 E HN 0.234 nan 8.360 nan 0.000 0.414 50 V N 3.476 123.398 119.914 0.013 0.000 2.524 50 V HA -0.022 4.098 4.120 -0.000 0.000 0.297 50 V C 0.390 176.489 176.094 0.009 0.000 1.035 50 V CA -0.741 61.567 62.300 0.012 0.000 0.867 50 V CB 1.563 33.394 31.823 0.013 0.000 1.004 50 V HN 0.801 nan 8.190 nan 0.000 0.426 51 D N 2.779 123.183 120.400 0.008 0.000 2.382 51 D HA -0.247 4.392 4.640 -0.000 0.000 0.194 51 D C 0.501 176.803 176.300 0.002 0.000 1.026 51 D CA 1.913 55.916 54.000 0.004 0.000 0.913 51 D CB 0.032 40.833 40.800 0.002 0.000 0.894 51 D HN 0.696 nan 8.370 nan 0.000 0.453 52 D N -1.469 118.932 120.400 0.002 0.000 2.649 52 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 52 D C -0.775 175.527 176.300 0.003 0.000 1.112 52 D CA -0.946 53.054 54.000 0.001 0.000 0.850 52 D CB 1.061 41.860 40.800 -0.002 0.000 1.399 52 D HN -0.297 nan 8.370 nan 0.000 0.503 53 K N 3.186 123.588 120.400 0.003 0.000 2.480 53 K HA 0.166 4.486 4.320 -0.000 0.000 0.241 53 K C -0.334 176.268 176.600 0.003 0.000 1.261 53 K CA 0.045 56.334 56.287 0.004 0.000 1.193 53 K CB -0.573 31.930 32.500 0.004 0.000 1.598 53 K HN 0.469 nan 8.250 nan 0.000 0.278 54 N N 0.895 119.597 118.700 0.003 0.000 2.075 54 N HA 0.086 4.826 4.740 -0.000 0.000 0.226 54 N C -0.665 174.847 175.510 0.003 0.000 1.343 54 N CA -0.019 53.032 53.050 0.002 0.000 0.881 54 N CB 0.752 39.239 38.487 -0.001 0.000 1.100 54 N HN 0.125 nan 8.380 nan 0.000 0.495 55 I N 2.892 123.465 120.570 0.005 0.000 2.312 55 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 55 I C -2.296 173.827 176.117 0.010 0.000 1.008 55 I CA -2.080 59.224 61.300 0.008 0.000 1.226 55 I CB 1.347 39.352 38.000 0.008 0.000 1.371 55 I HN -0.148 nan 8.210 nan 0.000 0.468 56 P HA 0.058 nan 4.420 nan 0.000 0.261 56 P C 0.627 177.936 177.300 0.014 0.000 1.203 56 P CA 0.275 63.383 63.100 0.012 0.000 0.767 56 P CB 0.469 32.177 31.700 0.013 0.000 0.785 57 T N 0.626 115.188 114.554 0.013 0.000 3.055 57 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 57 T C 0.582 175.291 174.700 0.016 0.000 1.111 57 T CA 0.723 62.831 62.100 0.014 0.000 1.118 57 T CB -0.572 68.303 68.868 0.012 0.000 0.909 57 T HN 0.481 nan 8.240 nan 0.000 0.501 58 D N 2.035 122.444 120.400 0.015 0.000 2.349 58 D HA 0.065 4.704 4.640 -0.000 0.000 0.266 58 D C -1.718 174.593 176.300 0.019 0.000 1.293 58 D CA -2.010 51.999 54.000 0.016 0.000 0.926 58 D CB 1.135 41.943 40.800 0.014 0.000 1.090 58 D HN 0.003 nan 8.370 nan 0.000 0.502 59 P HA -0.197 nan 4.420 nan 0.000 0.219 59 P C 0.347 177.665 177.300 0.029 0.000 1.147 59 P CA 1.128 64.243 63.100 0.025 0.000 0.821 59 P CB 0.206 31.919 31.700 0.023 0.000 0.771 60 D N -1.285 119.131 120.400 0.026 0.000 2.305 60 D HA -0.044 4.596 4.640 -0.000 0.000 0.206 60 D C 1.717 178.033 176.300 0.026 0.000 0.974 60 D CA 0.881 54.898 54.000 0.028 0.000 0.871 60 D CB -0.045 40.769 40.800 0.023 0.000 0.947 60 D HN 0.459 nan 8.370 nan 0.000 0.516 61 K N -0.010 120.404 120.400 0.023 0.000 2.348 61 K HA 0.037 4.357 4.320 -0.000 0.000 0.194 61 K C 0.867 177.482 176.600 0.025 0.000 1.052 61 K CA -0.198 56.102 56.287 0.021 0.000 1.004 61 K CB 0.419 32.929 32.500 0.017 0.000 0.873 61 K HN -0.187 nan 8.250 nan 0.000 0.523 62 N N 2.145 120.862 118.700 0.028 0.000 2.408 62 N HA -0.013 4.727 4.740 -0.000 0.000 0.257 62 N C 0.938 176.472 175.510 0.040 0.000 1.064 62 N CA -0.036 53.032 53.050 0.031 0.000 0.952 62 N CB 1.886 40.389 38.487 0.028 0.000 1.093 62 N HN -0.016 nan 8.380 nan 0.000 0.490 63 V N 4.944 124.885 119.914 0.045 0.000 2.317 63 V HA -0.322 3.798 4.120 -0.000 0.000 0.251 63 V C 2.153 178.286 176.094 0.065 0.000 1.065 63 V CA 2.800 65.136 62.300 0.059 0.000 1.049 63 V CB -0.695 31.167 31.823 0.065 0.000 0.651 63 V HN 0.833 nan 8.190 nan 0.000 0.450 64 A N -0.694 122.159 122.820 0.055 0.000 2.067 64 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 64 A C 2.257 179.870 177.584 0.049 0.000 1.158 64 A CA 1.647 53.716 52.037 0.053 0.000 0.661 64 A CB -0.973 18.054 19.000 0.045 0.000 0.801 64 A HN 0.657 nan 8.150 nan 0.000 0.452 65 G N 0.227 109.055 108.800 0.046 0.000 2.396 65 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.214 65 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.214 65 G C 1.494 176.425 174.900 0.052 0.000 1.166 65 G CA 0.962 46.086 45.100 0.041 0.000 0.793 65 G HN 0.467 nan 8.290 nan 0.000 0.533 66 I N 0.728 121.339 120.570 0.068 0.000 2.163 66 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 66 I C 2.737 178.933 176.117 0.132 0.000 1.085 66 I CA 0.703 62.063 61.300 0.101 0.000 1.347 66 I CB -0.527 37.534 38.000 0.101 0.000 1.044 66 I HN -0.002 nan 8.210 nan 0.000 0.408 67 V N 1.297 121.284 119.914 0.122 0.000 2.490 67 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 67 V C 2.753 178.859 176.094 0.020 0.000 1.061 67 V CA 1.907 64.274 62.300 0.113 0.000 1.064 67 V CB -1.096 30.790 31.823 0.104 0.000 0.670 67 V HN 0.498 nan 8.190 nan 0.000 0.461 68 A N 1.275 124.106 122.820 0.019 0.000 1.873 68 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 68 A C 2.268 179.832 177.584 -0.033 0.000 1.186 68 A CA 2.047 54.075 52.037 -0.015 0.000 0.616 68 A CB -0.399 18.607 19.000 0.010 0.000 0.823 68 A HN 0.726 nan 8.150 nan 0.000 0.442 69 K N -0.190 120.213 120.400 0.006 0.000 1.965 69 K HA -0.172 4.148 4.320 -0.000 0.000 0.214 69 K C 1.893 178.488 176.600 -0.009 0.000 1.046 69 K CA 1.707 57.998 56.287 0.006 0.000 0.944 69 K CB -0.459 32.066 32.500 0.041 0.000 0.726 69 K HN 0.125 nan 8.250 nan 0.000 0.441 70 K N 0.923 121.344 120.400 0.036 0.000 2.366 70 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 70 K C 1.828 178.355 176.600 -0.120 0.000 1.045 70 K CA 1.543 57.828 56.287 -0.005 0.000 0.934 70 K CB -0.172 32.353 32.500 0.042 0.000 0.746 70 K HN 0.405 nan 8.250 nan 0.000 0.470 71 M N -0.853 118.627 119.600 -0.199 0.000 2.476 71 M HA 0.070 4.550 4.480 -0.000 0.000 0.262 71 M C 1.576 177.791 176.300 -0.141 0.000 1.111 71 M CA 0.837 55.909 55.300 -0.379 0.000 1.127 71 M CB 0.109 32.416 32.600 -0.488 0.000 1.376 71 M HN 0.120 nan 8.290 nan 0.000 0.465 72 I N -0.254 120.249 120.570 -0.112 0.000 2.385 72 I HA -0.186 3.984 4.170 -0.000 0.000 0.244 72 I C 1.543 177.637 176.117 -0.037 0.000 1.089 72 I CA 0.692 61.936 61.300 -0.093 0.000 1.410 72 I CB -0.432 37.491 38.000 -0.129 0.000 1.117 72 I HN 0.148 nan 8.210 nan 0.000 0.429 73 D N 1.609 121.987 120.400 -0.036 0.000 2.204 73 D HA -0.256 4.384 4.640 -0.000 0.000 0.189 73 D C 1.618 177.896 176.300 -0.036 0.000 1.006 73 D CA 1.839 55.821 54.000 -0.029 0.000 0.855 73 D CB -0.596 40.194 40.800 -0.017 0.000 0.946 73 D HN 0.266 nan 8.370 nan 0.000 0.448 74 D N -0.621 119.763 120.400 -0.027 0.000 2.108 74 D HA -0.157 4.483 4.640 -0.000 0.000 0.190 74 D C 1.669 177.854 176.300 -0.191 0.000 0.995 74 D CA 0.953 54.901 54.000 -0.086 0.000 0.834 74 D CB -0.480 40.326 40.800 0.011 0.000 0.967 74 D HN 0.254 nan 8.370 nan 0.000 0.446 75 F N 0.028 119.905 119.950 -0.120 0.000 2.797 75 F HA 0.171 4.698 4.527 -0.000 0.000 0.302 75 F C 0.521 176.241 175.800 -0.134 0.000 1.130 75 F CA -0.033 57.895 58.000 -0.120 0.000 1.387 75 F CB -0.268 38.639 39.000 -0.154 0.000 1.107 75 F HN -0.169 nan 8.300 nan 0.000 0.577 76 N N 1.290 119.992 118.700 0.003 0.000 2.738 76 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 76 N C -0.249 175.207 175.510 -0.090 0.000 1.047 76 N CA 0.417 53.441 53.050 -0.044 0.000 0.707 76 N CB -1.458 37.006 38.487 -0.038 0.000 0.937 76 N HN 0.291 nan 8.380 nan 0.000 0.545 77 I N 0.360 120.826 120.570 -0.174 0.000 2.587 77 I HA -0.052 4.118 4.170 -0.000 0.000 0.284 77 I C 2.131 178.095 176.117 -0.254 0.000 1.134 77 I CA 0.465 61.541 61.300 -0.374 0.000 1.410 77 I CB 0.515 38.096 38.000 -0.698 0.000 1.392 77 I HN 0.306 nan 8.210 nan 0.000 0.545 78 G N 7.675 116.366 108.800 -0.183 0.000 2.679 78 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 78 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 78 G C 0.647 175.512 174.900 -0.058 0.000 1.267 78 G CA 0.481 45.533 45.100 -0.080 0.000 0.799 78 G HN 0.564 nan 8.290 nan 0.000 0.606 79 K N 0.637 121.026 120.400 -0.019 0.000 2.118 79 K HA 0.486 4.806 4.320 -0.000 0.000 0.264 79 K C 0.802 177.409 176.600 0.011 0.000 1.000 79 K CA -0.216 56.086 56.287 0.025 0.000 0.929 79 K CB 1.318 33.873 32.500 0.093 0.000 1.021 79 K HN 0.256 nan 8.250 nan 0.000 0.463 80 G N 0.310 109.121 108.800 0.018 0.000 2.583 80 G HA2 0.361 4.321 3.960 -0.000 0.000 0.275 80 G HA3 0.361 4.321 3.960 -0.000 0.000 0.275 80 G C -0.494 174.445 174.900 0.065 0.000 1.342 80 G CA -0.485 44.624 45.100 0.016 0.000 1.030 80 G HN 0.448 nan 8.290 nan 0.000 0.520 81 V N -2.792 117.155 119.914 0.055 0.000 2.888 81 V HA 0.790 4.910 4.120 -0.000 0.000 0.309 81 V C -0.735 175.386 176.094 0.046 0.000 1.114 81 V CA -1.288 61.059 62.300 0.078 0.000 0.940 81 V CB 1.694 33.581 31.823 0.106 0.000 1.021 81 V HN 1.045 nan 8.190 nan 0.000 0.426 82 K N 3.556 123.980 120.400 0.039 0.000 2.292 82 K HA 0.854 5.174 4.320 -0.000 0.000 0.257 82 K C -1.397 175.218 176.600 0.024 0.000 0.940 82 K CA -0.714 55.589 56.287 0.026 0.000 0.811 82 K CB 2.336 34.847 32.500 0.020 0.000 1.120 82 K HN 0.722 nan 8.250 nan 0.000 0.428 83 I N 2.486 123.070 120.570 0.023 0.000 2.406 83 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 83 I C -0.595 175.534 176.117 0.020 0.000 0.999 83 I CA -0.838 60.476 61.300 0.023 0.000 1.124 83 I CB 2.252 40.269 38.000 0.028 0.000 1.289 83 I HN 0.638 nan 8.210 nan 0.000 0.441 84 T N 6.818 121.383 114.554 0.019 0.000 2.795 84 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 84 T C -0.162 174.553 174.700 0.024 0.000 0.980 84 T CA -0.329 61.782 62.100 0.019 0.000 1.012 84 T CB 1.182 70.059 68.868 0.016 0.000 0.936 84 T HN 0.304 nan 8.240 nan 0.000 0.457 85 I N 2.907 123.491 120.570 0.024 0.000 2.468 85 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 85 I C -0.197 175.935 176.117 0.025 0.000 1.039 85 I CA -0.768 60.549 61.300 0.028 0.000 1.074 85 I CB 1.948 39.964 38.000 0.027 0.000 1.228 85 I HN 0.355 nan 8.210 nan 0.000 0.436 86 K N 6.025 126.445 120.400 0.032 0.000 2.347 86 K HA 0.339 4.659 4.320 -0.000 0.000 0.262 86 K C -0.639 175.973 176.600 0.020 0.000 1.052 86 K CA -0.929 55.373 56.287 0.024 0.000 0.946 86 K CB 1.002 33.520 32.500 0.030 0.000 1.220 86 K HN 0.251 nan 8.250 nan 0.000 0.450 87 K N 1.134 121.537 120.400 0.005 0.000 2.448 87 K HA -0.003 4.317 4.320 -0.000 0.000 0.278 87 K C 1.147 177.727 176.600 -0.033 0.000 1.009 87 K CA 0.120 56.404 56.287 -0.004 0.000 0.995 87 K CB 1.048 33.543 32.500 -0.008 0.000 0.917 87 K HN 0.837 nan 8.250 nan 0.000 0.481 88 G N 1.420 110.197 108.800 -0.038 0.000 2.408 88 G HA2 0.002 3.961 3.960 -0.000 0.000 0.213 88 G HA3 0.002 3.961 3.960 -0.000 0.000 0.213 88 G C 0.176 175.028 174.900 -0.080 0.000 1.177 88 G CA 0.345 45.386 45.100 -0.098 0.000 0.802 88 G HN 0.414 nan 8.290 nan 0.000 0.533 89 V N -0.146 119.740 119.914 -0.046 0.000 3.159 89 V HA 0.502 4.622 4.120 -0.000 0.000 0.308 89 V C -1.111 174.965 176.094 -0.031 0.000 1.190 89 V CA -1.273 61.002 62.300 -0.041 0.000 1.037 89 V CB 2.290 34.089 31.823 -0.040 0.000 1.060 89 V HN 0.509 nan 8.190 nan 0.000 0.437 90 K N 3.898 124.280 120.400 -0.030 0.000 2.416 90 K HA 0.643 4.963 4.320 -0.000 0.000 0.283 90 K C 0.104 176.687 176.600 -0.029 0.000 1.037 90 K CA 0.351 56.623 56.287 -0.026 0.000 0.995 90 K CB 1.124 33.609 32.500 -0.025 0.000 0.938 90 K HN 0.973 nan 8.250 nan 0.000 0.475 91 A N 2.888 125.693 122.820 -0.025 0.000 2.455 91 A HA 0.366 4.686 4.320 -0.000 0.000 0.244 91 A C 1.314 178.876 177.584 -0.036 0.000 1.099 91 A CA 0.354 52.373 52.037 -0.030 0.000 0.786 91 A CB -0.838 18.148 19.000 -0.023 0.000 1.051 91 A HN 1.428 nan 8.150 nan 0.000 0.508 92 G N -0.787 107.986 108.800 -0.045 0.000 2.198 92 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.260 92 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.260 92 G C 0.651 175.518 174.900 -0.055 0.000 1.025 92 G CA 1.233 46.305 45.100 -0.047 0.000 0.769 92 G HN 1.927 nan 8.290 nan 0.000 0.507 93 S N -1.725 113.939 115.700 -0.060 0.000 2.526 93 S HA 0.490 4.960 4.470 -0.000 0.000 0.220 93 S C 1.775 176.325 174.600 -0.083 0.000 1.017 93 S CA 0.957 59.114 58.200 -0.071 0.000 0.930 93 S CB 0.984 64.145 63.200 -0.065 0.000 0.856 93 S HN 2.220 nan 8.310 nan 0.000 0.497 94 G N 1.360 110.116 108.800 -0.073 0.000 2.141 94 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.195 94 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.195 94 G C 0.113 174.982 174.900 -0.050 0.000 1.012 94 G CA 0.123 45.181 45.100 -0.069 0.000 0.696 94 G HN 0.480 nan 8.290 nan 0.000 0.508 95 L N -0.008 121.189 121.223 -0.044 0.000 3.014 95 L HA 0.478 4.818 4.340 -0.000 0.000 0.263 95 L C 1.801 178.662 176.870 -0.015 0.000 1.207 95 L CA 0.201 55.027 54.840 -0.023 0.000 1.017 95 L CB 0.454 42.499 42.059 -0.023 0.000 1.360 95 L HN 0.891 nan 8.230 nan 0.000 0.560 96 G N 0.404 109.183 108.800 -0.035 0.000 2.249 96 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.273 96 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.273 96 G C 1.016 175.901 174.900 -0.026 0.000 1.036 96 G CA 0.745 45.822 45.100 -0.037 0.000 0.824 96 G HN 0.364 nan 8.290 nan 0.000 0.504 97 S N -0.518 115.162 115.700 -0.033 0.000 2.359 97 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 97 S C 2.671 177.265 174.600 -0.010 0.000 1.039 97 S CA 2.327 60.516 58.200 -0.018 0.000 1.042 97 S CB -0.264 62.921 63.200 -0.024 0.000 0.915 97 S HN 1.193 nan 8.310 nan 0.000 0.439 98 S N 0.591 116.275 115.700 -0.027 0.000 2.368 98 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 98 S C 2.032 176.642 174.600 0.016 0.000 1.030 98 S CA 1.451 59.646 58.200 -0.008 0.000 0.999 98 S CB -0.691 62.493 63.200 -0.026 0.000 0.844 98 S HN 0.655 nan 8.310 nan 0.000 0.459 99 A N 0.970 123.793 122.820 0.005 0.000 2.067 99 A HA 0.285 4.605 4.320 -0.000 0.000 0.219 99 A C 2.363 179.972 177.584 0.041 0.000 1.158 99 A CA 1.623 53.685 52.037 0.041 0.000 0.661 99 A CB -1.099 17.925 19.000 0.039 0.000 0.801 99 A HN 0.733 nan 8.150 nan 0.000 0.452 100 A N -0.601 122.236 122.820 0.029 0.000 1.877 100 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 100 A C 2.447 180.056 177.584 0.041 0.000 1.186 100 A CA 2.008 54.065 52.037 0.034 0.000 0.620 100 A CB -0.807 18.215 19.000 0.036 0.000 0.822 100 A HN 0.427 nan 8.150 nan 0.000 0.443 101 S N 0.121 115.846 115.700 0.042 0.000 2.383 101 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 101 S C 2.320 176.955 174.600 0.058 0.000 1.026 101 S CA 1.368 59.597 58.200 0.047 0.000 0.981 101 S CB -0.258 62.967 63.200 0.041 0.000 0.818 101 S HN 0.677 nan 8.310 nan 0.000 0.472 102 S N 2.171 117.911 115.700 0.066 0.000 2.343 102 S HA -0.051 4.419 4.470 -0.000 0.000 0.219 102 S C 2.291 176.944 174.600 0.089 0.000 1.033 102 S CA 1.075 59.326 58.200 0.086 0.000 1.014 102 S CB -0.674 62.589 63.200 0.103 0.000 0.915 102 S HN 0.606 nan 8.310 nan 0.000 0.435 103 A N 1.575 124.442 122.820 0.078 0.000 1.933 103 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 103 A C 2.314 179.945 177.584 0.077 0.000 1.175 103 A CA 1.644 53.724 52.037 0.072 0.000 0.628 103 A CB -1.393 17.631 19.000 0.041 0.000 0.814 103 A HN 0.525 nan 8.150 nan 0.000 0.444 104 G N -1.152 107.686 108.800 0.063 0.000 2.402 104 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.216 104 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.216 104 G C 1.574 176.538 174.900 0.108 0.000 1.162 104 G CA 1.610 46.756 45.100 0.076 0.000 0.777 104 G HN 0.416 nan 8.290 nan 0.000 0.539 105 T N 1.650 116.253 114.554 0.081 0.000 2.643 105 T HA -0.003 4.347 4.350 -0.000 0.000 0.264 105 T C 2.858 177.590 174.700 0.053 0.000 1.045 105 T CA 1.714 63.852 62.100 0.063 0.000 1.155 105 T CB -0.497 68.403 68.868 0.054 0.000 0.863 105 T HN 0.353 nan 8.240 nan 0.000 0.420 106 A N 0.517 123.375 122.820 0.063 0.000 1.908 106 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 106 A C 2.115 179.719 177.584 0.032 0.000 1.181 106 A CA 1.895 53.952 52.037 0.033 0.000 0.627 106 A CB -1.158 17.898 19.000 0.094 0.000 0.818 106 A HN 0.643 nan 8.150 nan 0.000 0.445 107 Y N 0.568 120.846 120.300 -0.037 0.000 2.274 107 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 107 Y C 2.514 178.377 175.900 -0.060 0.000 1.145 107 Y CA 1.115 59.182 58.100 -0.056 0.000 1.203 107 Y CB -0.359 38.066 38.460 -0.058 0.000 0.984 107 Y HN 0.325 nan 8.280 nan 0.000 0.533 108 A N 0.537 123.346 122.820 -0.017 0.000 1.840 108 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 108 A C 2.141 179.641 177.584 -0.139 0.000 1.198 108 A CA 1.497 53.475 52.037 -0.098 0.000 0.608 108 A CB -0.914 18.087 19.000 0.001 0.000 0.839 108 A HN 0.411 nan 8.150 nan 0.000 0.443 109 I N 1.016 121.549 120.570 -0.060 0.000 2.091 109 I HA -0.337 3.833 4.170 -0.000 0.000 0.240 109 I C 2.316 178.409 176.117 -0.040 0.000 1.046 109 I CA 2.433 63.737 61.300 0.007 0.000 1.306 109 I CB -1.837 36.114 38.000 -0.082 0.000 1.018 109 I HN 0.566 nan 8.210 nan 0.000 0.404 110 N N 0.644 119.235 118.700 -0.182 0.000 2.104 110 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 110 N C 1.795 177.167 175.510 -0.230 0.000 1.024 110 N CA 1.542 54.454 53.050 -0.229 0.000 0.853 110 N CB 0.030 38.372 38.487 -0.241 0.000 1.008 110 N HN 0.241 nan 8.380 nan 0.000 0.424 111 E N 0.074 120.075 120.200 -0.331 0.000 2.028 111 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 111 E C 1.936 178.368 176.600 -0.279 0.000 0.988 111 E CA 0.578 56.772 56.400 -0.344 0.000 0.799 111 E CB -0.625 28.801 29.700 -0.457 0.000 0.755 111 E HN 0.375 nan 8.360 nan 0.000 0.447 112 L N 0.027 121.053 121.223 -0.327 0.000 2.079 112 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 112 L C 1.358 177.784 176.870 -0.739 0.000 1.081 112 L CA 1.673 56.181 54.840 -0.553 0.000 0.752 112 L CB -0.352 41.276 42.059 -0.718 0.000 0.896 112 L HN -0.006 nan 8.230 nan 0.000 0.433 113 F N -0.775 119.089 119.950 -0.144 0.000 2.772 113 F HA 0.285 4.812 4.527 -0.000 0.000 0.302 113 F C 0.822 176.553 175.800 -0.115 0.000 1.136 113 F CA -0.753 57.175 58.000 -0.120 0.000 1.322 113 F CB -0.227 38.697 39.000 -0.127 0.000 0.967 113 F HN -0.167 nan 8.300 nan 0.000 0.513 114 K N 0.345 120.720 120.400 -0.042 0.000 2.948 114 K HA -0.210 4.110 4.320 -0.000 0.000 0.253 114 K C -0.511 176.075 176.600 -0.023 0.000 0.970 114 K CA 0.354 56.612 56.287 -0.048 0.000 0.716 114 K CB -2.057 30.422 32.500 -0.035 0.000 1.249 114 K HN 0.231 nan 8.250 nan 0.000 0.483 115 L N 0.020 121.217 121.223 -0.043 0.000 2.464 115 L HA 0.162 4.502 4.340 -0.000 0.000 0.264 115 L C 1.197 178.042 176.870 -0.042 0.000 1.199 115 L CA 0.305 55.118 54.840 -0.045 0.000 0.818 115 L CB 0.412 42.338 42.059 -0.222 0.000 1.102 115 L HN 0.099 nan 8.230 nan 0.000 0.473 116 N N 1.569 120.278 118.700 0.015 0.000 2.535 116 N HA 0.285 5.025 4.740 -0.000 0.000 0.294 116 N C -0.308 175.223 175.510 0.034 0.000 1.408 116 N CA -0.159 52.898 53.050 0.010 0.000 0.927 116 N CB 0.256 38.756 38.487 0.022 0.000 1.276 116 N HN 0.454 nan 8.380 nan 0.000 0.505 117 L N -0.355 120.887 121.223 0.031 0.000 2.453 117 L HA 0.070 4.410 4.340 -0.000 0.000 0.274 117 L C 0.768 177.662 176.870 0.040 0.000 1.270 117 L CA 0.497 55.382 54.840 0.075 0.000 0.822 117 L CB 0.257 42.365 42.059 0.081 0.000 1.091 117 L HN 0.037 nan 8.230 nan 0.000 0.546 118 D N -0.781 119.647 120.400 0.047 0.000 2.168 118 D HA 0.138 4.778 4.640 -0.000 0.000 0.246 118 D C 0.634 176.916 176.300 -0.031 0.000 1.050 118 D CA -0.536 53.474 54.000 0.016 0.000 0.857 118 D CB 1.930 42.752 40.800 0.037 0.000 1.169 118 D HN 0.322 nan 8.370 nan 0.000 0.453 119 K N 1.892 122.224 120.400 -0.114 0.000 2.107 119 K HA -0.217 4.103 4.320 -0.000 0.000 0.211 119 K C 1.713 178.138 176.600 -0.292 0.000 1.049 119 K CA 0.966 57.061 56.287 -0.320 0.000 0.927 119 K CB -0.352 31.736 32.500 -0.687 0.000 0.714 119 K HN 0.290 nan 8.250 nan 0.000 0.452 120 L N 0.854 122.025 121.223 -0.087 0.000 2.056 120 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 120 L C 2.125 179.014 176.870 0.032 0.000 1.078 120 L CA 1.765 56.655 54.840 0.084 0.000 0.749 120 L CB -0.441 41.726 42.059 0.180 0.000 0.901 120 L HN 0.008 nan 8.230 nan 0.000 0.433 121 K N -0.188 120.220 120.400 0.012 0.000 2.057 121 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 121 K C 2.011 178.629 176.600 0.029 0.000 1.049 121 K CA 1.802 58.082 56.287 -0.012 0.000 0.931 121 K CB -0.627 31.896 32.500 0.039 0.000 0.714 121 K HN 0.405 nan 8.250 nan 0.000 0.440 122 L N -0.213 121.052 121.223 0.071 0.000 2.079 122 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 122 L C 2.208 179.136 176.870 0.097 0.000 1.081 122 L CA 0.991 55.900 54.840 0.116 0.000 0.752 122 L CB -0.459 41.631 42.059 0.053 0.000 0.896 122 L HN 0.009 nan 8.230 nan 0.000 0.433 123 V N -0.210 119.729 119.914 0.042 0.000 2.427 123 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 123 V C 2.112 178.254 176.094 0.081 0.000 1.051 123 V CA 1.712 64.056 62.300 0.074 0.000 1.048 123 V CB -0.486 31.410 31.823 0.121 0.000 0.666 123 V HN 0.445 nan 8.190 nan 0.000 0.456 124 D N -0.635 119.783 120.400 0.029 0.000 2.078 124 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 124 D C 2.077 178.394 176.300 0.027 0.000 0.990 124 D CA 1.775 55.755 54.000 -0.035 0.000 0.827 124 D CB -0.520 40.172 40.800 -0.180 0.000 0.975 124 D HN 0.527 nan 8.370 nan 0.000 0.451 125 Y N 1.390 121.734 120.300 0.072 0.000 2.165 125 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 125 Y C 2.627 178.608 175.900 0.135 0.000 1.155 125 Y CA 1.022 59.172 58.100 0.082 0.000 1.164 125 Y CB -0.172 38.313 38.460 0.042 0.000 0.978 125 Y HN -0.052 nan 8.280 nan 0.000 0.513 126 A N -0.608 122.370 122.820 0.262 0.000 1.933 126 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 126 A C 2.326 180.022 177.584 0.187 0.000 1.175 126 A CA 2.065 54.218 52.037 0.194 0.000 0.628 126 A CB -0.899 18.186 19.000 0.142 0.000 0.814 126 A HN 0.411 nan 8.150 nan 0.000 0.444 127 S N -1.734 114.069 115.700 0.172 0.000 2.383 127 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 127 S C 1.779 176.470 174.600 0.152 0.000 1.026 127 S CA 1.234 59.519 58.200 0.142 0.000 0.981 127 S CB -0.591 62.662 63.200 0.088 0.000 0.818 127 S HN 0.660 nan 8.310 nan 0.000 0.472 128 Y N 2.616 122.959 120.300 0.072 0.000 2.193 128 Y HA -0.186 4.364 4.550 -0.000 0.000 0.285 128 Y C 2.361 178.312 175.900 0.084 0.000 1.166 128 Y CA 1.294 59.440 58.100 0.075 0.000 1.181 128 Y CB -0.877 37.662 38.460 0.132 0.000 0.976 128 Y HN 0.250 nan 8.280 nan 0.000 0.520 129 G N -0.479 108.455 108.800 0.223 0.000 2.404 129 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 129 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 129 G C 1.510 176.455 174.900 0.075 0.000 1.174 129 G CA 0.839 46.021 45.100 0.136 0.000 0.780 129 G HN 0.339 nan 8.290 nan 0.000 0.537 130 E N 0.265 120.531 120.200 0.111 0.000 2.110 130 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 130 E C 2.434 179.065 176.600 0.053 0.000 0.988 130 E CA 0.272 56.762 56.400 0.150 0.000 0.804 130 E CB -0.301 29.551 29.700 0.254 0.000 0.745 130 E HN 0.287 nan 8.360 nan 0.000 0.458 131 L N 0.881 122.091 121.223 -0.021 0.000 1.988 131 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 131 L C 2.174 178.962 176.870 -0.136 0.000 1.071 131 L CA 1.888 56.669 54.840 -0.098 0.000 0.744 131 L CB -1.314 40.662 42.059 -0.138 0.000 0.893 131 L HN 0.009 nan 8.230 nan 0.000 0.433 132 A N -1.630 121.058 122.820 -0.220 0.000 2.186 132 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 132 A C 2.388 179.923 177.584 -0.081 0.000 1.159 132 A CA 1.659 53.570 52.037 -0.210 0.000 0.680 132 A CB -0.455 18.378 19.000 -0.279 0.000 0.787 132 A HN 0.539 nan 8.150 nan 0.000 0.467 133 S N -1.646 114.032 115.700 -0.036 0.000 2.578 133 S HA 0.126 4.596 4.470 -0.000 0.000 0.228 133 S C 1.170 175.783 174.600 0.022 0.000 1.022 133 S CA 0.961 59.165 58.200 0.006 0.000 0.967 133 S CB 0.013 63.235 63.200 0.036 0.000 0.914 133 S HN 0.928 nan 8.310 nan 0.000 0.515 134 S N -1.551 114.153 115.700 0.008 0.000 2.760 134 S HA 0.426 4.896 4.470 -0.000 0.000 0.263 134 S C 1.397 175.974 174.600 -0.039 0.000 1.007 134 S CA 0.683 58.892 58.200 0.015 0.000 1.358 134 S CB -0.027 63.233 63.200 0.099 0.000 1.228 134 S HN 1.216 nan 8.310 nan 0.000 0.684 135 G N 1.418 110.183 108.800 -0.057 0.000 2.284 135 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.261 135 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.261 135 G C 0.343 175.206 174.900 -0.062 0.000 0.997 135 G CA 0.093 45.158 45.100 -0.057 0.000 0.621 135 G HN 1.641 nan 8.290 nan 0.000 0.534 136 A N -0.229 122.502 122.820 -0.148 0.000 2.324 136 A HA 0.767 5.087 4.320 -0.000 0.000 0.330 136 A C 1.186 178.651 177.584 -0.199 0.000 1.165 136 A CA 0.211 52.129 52.037 -0.198 0.000 0.813 136 A CB 0.829 19.556 19.000 -0.454 0.000 1.197 136 A HN 0.077 nan 8.150 nan 0.000 0.484 137 K N 0.500 120.929 120.400 0.047 0.000 2.217 137 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 137 K C -0.226 176.454 176.600 0.133 0.000 1.051 137 K CA 0.706 57.033 56.287 0.067 0.000 0.952 137 K CB -0.179 32.347 32.500 0.043 0.000 0.736 137 K HN 0.836 nan 8.250 nan 0.000 0.453 138 H N -0.826 118.345 119.070 0.169 0.000 2.822 138 H HA -0.178 4.378 4.556 -0.000 0.000 0.295 138 H C 1.210 176.610 175.328 0.121 0.000 1.151 138 H CA 0.720 56.840 56.048 0.120 0.000 1.151 138 H CB -1.809 28.003 29.762 0.084 0.000 1.343 138 H HN 0.357 nan 8.280 nan 0.000 0.382 139 A N 0.570 123.533 122.820 0.240 0.000 2.070 139 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 139 A C 2.122 179.804 177.584 0.162 0.000 1.159 139 A CA 1.520 53.666 52.037 0.181 0.000 0.656 139 A CB -0.074 19.017 19.000 0.153 0.000 0.800 139 A HN 0.546 nan 8.150 nan 0.000 0.453 140 D N -0.555 119.946 120.400 0.168 0.000 2.348 140 D HA -0.099 4.541 4.640 -0.000 0.000 0.216 140 D C 1.161 177.527 176.300 0.110 0.000 0.970 140 D CA 0.767 54.843 54.000 0.126 0.000 0.889 140 D CB -0.437 40.439 40.800 0.127 0.000 0.912 140 D HN 0.435 nan 8.370 nan 0.000 0.524 141 N N -0.062 118.710 118.700 0.121 0.000 2.482 141 N HA 0.012 4.752 4.740 -0.000 0.000 0.179 141 N C 1.877 177.441 175.510 0.091 0.000 1.039 141 N CA 0.251 53.355 53.050 0.089 0.000 0.884 141 N CB 0.800 39.321 38.487 0.057 0.000 1.113 141 N HN 0.037 nan 8.380 nan 0.000 0.440 142 V N 1.899 121.882 119.914 0.114 0.000 2.548 142 V HA -0.073 4.047 4.120 -0.000 0.000 0.249 142 V C 2.448 178.613 176.094 0.119 0.000 1.055 142 V CA 1.616 63.981 62.300 0.108 0.000 1.065 142 V CB -0.687 31.212 31.823 0.127 0.000 0.681 142 V HN 0.211 nan 8.190 nan 0.000 0.462 143 A N 1.258 124.171 122.820 0.153 0.000 1.873 143 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 143 A C 0.756 178.491 177.584 0.252 0.000 1.186 143 A CA 1.891 54.077 52.037 0.248 0.000 0.616 143 A CB -1.788 17.328 19.000 0.192 0.000 0.823 143 A HN 0.566 nan 8.150 nan 0.000 0.442 144 P HA -0.088 nan 4.420 nan 0.000 0.219 144 P C 1.585 178.937 177.300 0.086 0.000 1.150 144 P CA 1.789 64.961 63.100 0.121 0.000 0.814 144 P CB -0.144 31.605 31.700 0.081 0.000 0.787 145 A N 0.462 123.319 122.820 0.062 0.000 1.883 145 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 145 A C 2.284 179.839 177.584 -0.049 0.000 1.186 145 A CA 1.621 53.665 52.037 0.012 0.000 0.624 145 A CB -1.306 17.706 19.000 0.019 0.000 0.822 145 A HN 0.040 nan 8.150 nan 0.000 0.444 146 I N -1.810 118.732 120.570 -0.047 0.000 2.206 146 I HA -0.107 4.063 4.170 -0.000 0.000 0.239 146 I C 2.323 178.287 176.117 -0.255 0.000 1.078 146 I CA 1.268 62.460 61.300 -0.180 0.000 1.367 146 I CB -1.657 36.200 38.000 -0.239 0.000 1.078 146 I HN 0.318 nan 8.210 nan 0.000 0.413 147 F N 1.213 121.058 119.950 -0.175 0.000 2.293 147 F HA 0.152 4.679 4.527 -0.000 0.000 0.300 147 F C 1.687 177.276 175.800 -0.350 0.000 1.086 147 F CA 0.907 58.688 58.000 -0.365 0.000 1.375 147 F CB -0.678 38.009 39.000 -0.523 0.000 1.045 147 F HN 0.292 nan 8.300 nan 0.000 0.516 148 G N -0.379 108.437 108.800 0.026 0.000 2.846 148 G HA2 0.241 4.201 3.960 -0.000 0.000 0.660 148 G HA3 0.241 4.201 3.960 -0.000 0.000 0.660 148 G C 0.480 175.537 174.900 0.262 0.000 1.464 148 G CA -0.546 44.601 45.100 0.078 0.000 0.891 148 G HN 1.137 nan 8.290 nan 0.000 0.552 149 G N -0.394 108.524 108.800 0.197 0.000 2.574 149 G HA2 0.189 4.149 3.960 -0.000 0.000 0.286 149 G HA3 0.189 4.149 3.960 -0.000 0.000 0.286 149 G C 0.219 175.235 174.900 0.193 0.000 1.212 149 G CA 0.950 46.153 45.100 0.172 0.000 0.979 149 G HN 2.242 nan 8.290 nan 0.000 0.557 150 F N 2.634 122.559 119.950 -0.042 0.000 2.482 150 F HA 0.687 5.213 4.527 -0.000 0.000 0.331 150 F C 0.654 176.447 175.800 -0.011 0.000 1.115 150 F CA 0.425 58.382 58.000 -0.072 0.000 0.955 150 F CB 2.189 41.052 39.000 -0.228 0.000 1.136 150 F HN 1.010 nan 8.300 nan 0.000 0.452 151 T N 3.539 117.794 114.554 -0.499 0.000 2.906 151 T HA 0.705 5.055 4.350 -0.000 0.000 0.295 151 T C -0.826 173.545 174.700 -0.549 0.000 1.075 151 T CA -1.031 60.842 62.100 -0.378 0.000 1.005 151 T CB 1.851 70.619 68.868 -0.166 0.000 1.136 151 T HN 0.611 nan 8.240 nan 0.000 0.498 152 M N 2.101 121.547 119.600 -0.258 0.000 2.204 152 M HA 0.403 4.883 4.480 -0.000 0.000 0.293 152 M C -1.163 175.133 176.300 -0.006 0.000 0.994 152 M CA -0.977 54.280 55.300 -0.070 0.000 0.925 152 M CB 2.612 35.247 32.600 0.058 0.000 1.577 152 M HN 0.413 nan 8.290 nan 0.000 0.439 153 V N 3.004 122.944 119.914 0.043 0.000 2.339 153 V HA 0.126 4.246 4.120 -0.000 0.000 0.261 153 V C 1.167 177.305 176.094 0.074 0.000 1.058 153 V CA 0.210 62.548 62.300 0.064 0.000 0.897 153 V CB 0.681 32.567 31.823 0.104 0.000 1.052 153 V HN 1.016 nan 8.190 nan 0.000 0.480 154 T N 0.749 115.340 114.554 0.063 0.000 3.086 154 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 154 T C 0.500 175.238 174.700 0.063 0.000 1.074 154 T CA -0.071 62.066 62.100 0.062 0.000 0.988 154 T CB -0.165 68.738 68.868 0.058 0.000 0.988 154 T HN 0.497 nan 8.240 nan 0.000 0.530 155 N N -0.474 118.274 118.700 0.079 0.000 2.666 155 N HA 0.257 4.997 4.740 -0.000 0.000 0.260 155 N C -0.924 174.663 175.510 0.127 0.000 1.077 155 N CA -0.660 52.445 53.050 0.093 0.000 1.026 155 N CB 1.073 39.597 38.487 0.060 0.000 1.653 155 N HN 0.043 nan 8.380 nan 0.000 0.533 156 Y N 2.535 122.844 120.300 0.015 0.000 2.490 156 Y HA 0.254 4.804 4.550 -0.000 0.000 0.285 156 Y C -0.264 175.645 175.900 0.015 0.000 1.117 156 Y CA 0.805 58.915 58.100 0.017 0.000 1.262 156 Y CB 0.573 39.040 38.460 0.012 0.000 1.043 156 Y HN 0.621 nan 8.280 nan 0.000 0.553 157 E N -0.066 120.179 120.200 0.076 0.000 2.621 157 E HA 0.379 4.729 4.350 -0.000 0.000 0.263 157 E C -2.832 173.777 176.600 0.015 0.000 1.033 157 E CA -2.028 54.378 56.400 0.010 0.000 0.778 157 E CB 0.940 30.698 29.700 0.097 0.000 1.426 157 E HN 0.030 nan 8.360 nan 0.000 0.394 158 P HA 0.083 nan 4.420 nan 0.000 0.275 158 P C -0.915 176.357 177.300 -0.046 0.000 1.270 158 P CA -0.798 62.277 63.100 -0.041 0.000 0.791 158 P CB 0.482 32.168 31.700 -0.023 0.000 1.089 159 L N 0.534 121.718 121.223 -0.064 0.000 2.331 159 L HA 0.282 4.622 4.340 -0.000 0.000 0.278 159 L C -0.146 176.728 176.870 0.006 0.000 1.106 159 L CA 0.525 55.339 54.840 -0.043 0.000 0.824 159 L CB 0.000 42.024 42.059 -0.058 0.000 1.142 159 L HN 0.263 nan 8.230 nan 0.000 0.443 160 E N 3.516 123.732 120.200 0.027 0.000 2.256 160 E HA 0.622 4.972 4.350 -0.000 0.000 0.268 160 E C -1.690 174.927 176.600 0.029 0.000 0.877 160 E CA -0.706 55.714 56.400 0.033 0.000 0.757 160 E CB 2.406 32.125 29.700 0.033 0.000 1.183 160 E HN 0.434 nan 8.360 nan 0.000 0.418 161 V N 4.374 124.292 119.914 0.007 0.000 2.686 161 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 161 V C -0.765 175.237 176.094 -0.153 0.000 1.065 161 V CA -0.716 61.545 62.300 -0.065 0.000 0.894 161 V CB 1.739 33.521 31.823 -0.069 0.000 1.004 161 V HN 0.538 nan 8.190 nan 0.000 0.424 162 L N 4.220 125.354 121.223 -0.149 0.000 2.346 162 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 162 L C -0.361 176.405 176.870 -0.175 0.000 1.006 162 L CA -0.540 54.227 54.840 -0.122 0.000 0.817 162 L CB 1.738 43.793 42.059 -0.006 0.000 1.272 162 L HN 0.685 nan 8.230 nan 0.000 0.421 163 H N 4.081 122.966 119.070 -0.309 0.000 2.469 163 H HA 0.573 5.129 4.556 -0.000 0.000 0.342 163 H C -1.314 173.969 175.328 -0.074 0.000 1.115 163 H CA -0.731 55.151 56.048 -0.277 0.000 1.204 163 H CB 1.988 31.513 29.762 -0.395 0.000 1.492 163 H HN 0.504 nan 8.280 nan 0.000 0.499 164 I N 7.278 127.556 120.570 -0.487 0.000 2.466 164 I HA 0.211 4.381 4.170 -0.000 0.000 0.279 164 I C -2.441 173.269 176.117 -0.678 0.000 1.033 164 I CA -2.085 58.929 61.300 -0.476 0.000 1.123 164 I CB 1.845 39.665 38.000 -0.301 0.000 1.237 164 I HN 0.412 nan 8.210 nan 0.000 0.460 165 P HA 0.062 nan 4.420 nan 0.000 0.265 165 P C -0.596 176.506 177.300 -0.330 0.000 1.193 165 P CA -0.011 62.841 63.100 -0.414 0.000 0.765 165 P CB 0.483 32.072 31.700 -0.185 0.000 0.823 166 I N 4.322 124.700 120.570 -0.319 0.000 2.310 166 I HA 0.060 4.230 4.170 -0.000 0.000 0.287 166 I C 1.036 176.865 176.117 -0.480 0.000 1.073 166 I CA -0.107 60.861 61.300 -0.553 0.000 1.216 166 I CB 0.616 38.224 38.000 -0.654 0.000 1.415 166 I HN 0.427 nan 8.210 nan 0.000 0.480 167 D N 5.243 125.442 120.400 -0.335 0.000 2.349 167 D HA -0.052 4.588 4.640 -0.000 0.000 0.224 167 D C 0.384 176.644 176.300 -0.067 0.000 1.029 167 D CA 0.281 54.199 54.000 -0.137 0.000 0.879 167 D CB -0.083 40.707 40.800 -0.017 0.000 0.906 167 D HN 0.371 nan 8.370 nan 0.000 0.528 168 F N -0.359 119.513 119.950 -0.129 0.000 2.594 168 F HA 0.665 5.192 4.527 -0.000 0.000 0.335 168 F C 0.145 175.886 175.800 -0.098 0.000 1.058 168 F CA -2.186 55.746 58.000 -0.113 0.000 0.981 168 F CB 0.900 39.811 39.000 -0.148 0.000 1.289 168 F HN -0.444 nan 8.300 nan 0.000 0.490 169 K N 1.529 122.000 120.400 0.119 0.000 2.368 169 K HA 0.463 4.783 4.320 -0.000 0.000 0.282 169 K C -1.539 175.124 176.600 0.106 0.000 1.035 169 K CA -0.174 56.144 56.287 0.052 0.000 0.973 169 K CB 0.704 33.252 32.500 0.080 0.000 0.957 169 K HN 0.750 nan 8.250 nan 0.000 0.474 170 L N 5.269 126.500 121.223 0.013 0.000 2.442 170 L HA 0.378 4.718 4.340 -0.000 0.000 0.261 170 L C -1.399 175.570 176.870 0.165 0.000 1.000 170 L CA -0.261 54.624 54.840 0.074 0.000 0.882 170 L CB 1.138 43.133 42.059 -0.107 0.000 1.207 170 L HN 0.706 nan 8.230 nan 0.000 0.443 171 D N 5.284 125.822 120.400 0.229 0.000 2.414 171 D HA 0.350 4.990 4.640 -0.000 0.000 0.242 171 D C -0.143 176.333 176.300 0.294 0.000 1.129 171 D CA 0.627 54.758 54.000 0.220 0.000 0.885 171 D CB 1.633 42.551 40.800 0.197 0.000 1.198 171 D HN 0.416 nan 8.370 nan 0.000 0.437 172 I N 2.000 122.687 120.570 0.196 0.000 2.545 172 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 172 I C -0.960 175.186 176.117 0.050 0.000 1.040 172 I CA -0.915 60.460 61.300 0.126 0.000 1.068 172 I CB 1.952 40.034 38.000 0.137 0.000 1.251 172 I HN -0.037 nan 8.210 nan 0.000 0.424 173 L N 6.835 128.049 121.223 -0.014 0.000 2.356 173 L HA 0.562 4.902 4.340 -0.000 0.000 0.277 173 L C -0.574 176.274 176.870 -0.037 0.000 0.996 173 L CA -0.532 54.308 54.840 -0.001 0.000 0.822 173 L CB 1.751 43.821 42.059 0.018 0.000 1.256 173 L HN 0.323 nan 8.230 nan 0.000 0.413 174 I N 3.054 123.615 120.570 -0.016 0.000 2.433 174 I HA 0.647 4.817 4.170 -0.000 0.000 0.292 174 I C 0.025 176.131 176.117 -0.018 0.000 1.001 174 I CA -0.635 60.644 61.300 -0.034 0.000 1.119 174 I CB 1.760 39.744 38.000 -0.028 0.000 1.289 174 I HN 0.641 nan 8.210 nan 0.000 0.438 175 A N 7.687 130.477 122.820 -0.050 0.000 2.331 175 A HA 0.827 5.147 4.320 -0.000 0.000 0.320 175 A C -0.575 176.908 177.584 -0.170 0.000 1.138 175 A CA -0.480 51.530 52.037 -0.045 0.000 0.790 175 A CB 0.922 19.929 19.000 0.013 0.000 1.206 175 A HN 0.646 nan 8.150 nan 0.000 0.470 176 I N 3.913 124.419 120.570 -0.106 0.000 2.428 176 I HA 0.260 4.430 4.170 -0.000 0.000 0.279 176 I C -2.510 173.551 176.117 -0.093 0.000 1.040 176 I CA -1.994 59.233 61.300 -0.122 0.000 1.171 176 I CB 1.801 39.764 38.000 -0.061 0.000 1.312 176 I HN 0.367 nan 8.210 nan 0.000 0.470 177 P HA 0.035 nan 4.420 nan 0.000 0.268 177 P C -0.393 176.908 177.300 0.001 0.000 1.205 177 P CA -0.220 62.854 63.100 -0.043 0.000 0.771 177 P CB 0.433 32.046 31.700 -0.146 0.000 0.858 178 N N 3.727 122.459 118.700 0.055 0.000 3.193 178 N HA 0.119 4.859 4.740 -0.000 0.000 0.312 178 N C -0.288 175.232 175.510 0.018 0.000 1.261 178 N CA 0.585 53.653 53.050 0.029 0.000 1.208 178 N CB -0.469 38.042 38.487 0.040 0.000 1.471 178 N HN 0.303 nan 8.380 nan 0.000 0.548 179 I N -1.116 119.451 120.570 -0.004 0.000 3.093 179 I HA 0.254 4.424 4.170 -0.000 0.000 0.308 179 I C -0.146 175.953 176.117 -0.029 0.000 1.303 179 I CA -0.621 60.673 61.300 -0.011 0.000 0.975 179 I CB 1.930 39.925 38.000 -0.008 0.000 1.286 179 I HN -0.078 nan 8.210 nan 0.000 0.459 180 S N 3.107 118.791 115.700 -0.027 0.000 2.536 180 S HA 0.835 5.305 4.470 -0.000 0.000 0.298 180 S C -1.095 173.482 174.600 -0.037 0.000 1.083 180 S CA -0.484 57.696 58.200 -0.034 0.000 0.995 180 S CB 1.275 64.461 63.200 -0.024 0.000 1.058 180 S HN 0.411 nan 8.310 nan 0.000 0.488 181 I N 3.883 124.425 120.570 -0.046 0.000 2.466 181 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 181 I C -0.334 175.759 176.117 -0.039 0.000 1.026 181 I CA -0.917 60.355 61.300 -0.047 0.000 1.078 181 I CB 1.919 39.879 38.000 -0.067 0.000 1.249 181 I HN 0.580 nan 8.210 nan 0.000 0.429 182 N N 4.305 122.987 118.700 -0.030 0.000 2.427 182 N HA 0.025 4.764 4.740 -0.000 0.000 0.269 182 N C 0.935 176.431 175.510 -0.023 0.000 1.235 182 N CA 0.511 53.548 53.050 -0.022 0.000 0.934 182 N CB 0.996 39.474 38.487 -0.016 0.000 1.121 182 N HN 0.602 nan 8.380 nan 0.000 0.480 183 T N 4.135 118.678 114.554 -0.018 0.000 2.653 183 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 183 T C 1.537 176.234 174.700 -0.006 0.000 1.035 183 T CA 1.513 63.606 62.100 -0.012 0.000 1.154 183 T CB 0.099 68.972 68.868 0.008 0.000 0.862 183 T HN 0.573 nan 8.240 nan 0.000 0.441 184 K N 0.841 121.241 120.400 -0.000 0.000 2.001 184 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 184 K C 2.470 179.062 176.600 -0.013 0.000 1.048 184 K CA 1.251 57.536 56.287 -0.002 0.000 0.932 184 K CB -0.226 32.275 32.500 0.002 0.000 0.715 184 K HN 0.458 nan 8.250 nan 0.000 0.437 185 E N 0.871 121.062 120.200 -0.014 0.000 2.086 185 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 185 E C 1.066 177.651 176.600 -0.025 0.000 1.012 185 E CA 1.215 57.605 56.400 -0.018 0.000 0.812 185 E CB -0.170 29.520 29.700 -0.017 0.000 0.743 185 E HN 0.280 nan 8.360 nan 0.000 0.453 186 A N 0.906 123.707 122.820 -0.031 0.000 2.958 186 A HA 0.085 4.405 4.320 -0.000 0.000 0.247 186 A C 1.003 178.558 177.584 -0.048 0.000 1.679 186 A CA 0.120 52.131 52.037 -0.044 0.000 1.345 186 A CB -0.310 18.657 19.000 -0.054 0.000 1.013 186 A HN 0.125 nan 8.150 nan 0.000 0.641 187 R N -1.180 119.297 120.500 -0.039 0.000 2.561 187 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 187 R C 1.194 177.471 176.300 -0.039 0.000 0.885 187 R CA 0.369 56.444 56.100 -0.041 0.000 1.002 187 R CB 0.214 30.497 30.300 -0.028 0.000 1.432 187 R HN 0.580 nan 8.270 nan 0.000 0.651 188 E N 1.278 121.459 120.200 -0.031 0.000 2.112 188 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 188 E C 1.835 178.418 176.600 -0.029 0.000 0.979 188 E CA 0.874 57.258 56.400 -0.027 0.000 0.814 188 E CB 0.153 29.841 29.700 -0.020 0.000 0.762 188 E HN 0.272 nan 8.360 nan 0.000 0.460 189 I N 1.677 122.227 120.570 -0.032 0.000 2.286 189 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 189 I C 1.131 177.223 176.117 -0.041 0.000 1.115 189 I CA 0.500 61.781 61.300 -0.031 0.000 1.392 189 I CB -0.475 37.507 38.000 -0.031 0.000 1.065 189 I HN 0.022 nan 8.210 nan 0.000 0.418 190 L N 4.045 125.233 121.223 -0.058 0.000 2.601 190 L HA 0.035 4.375 4.340 -0.000 0.000 0.277 190 L C -1.665 175.173 176.870 -0.054 0.000 1.219 190 L CA -1.229 53.564 54.840 -0.079 0.000 0.915 190 L CB -0.581 41.416 42.059 -0.103 0.000 1.160 190 L HN 0.003 nan 8.230 nan 0.000 0.494 191 P HA -0.027 nan 4.420 nan 0.000 0.268 191 P C -0.302 176.986 177.300 -0.020 0.000 1.208 191 P CA -0.188 62.896 63.100 -0.027 0.000 0.777 191 P CB 1.029 32.717 31.700 -0.021 0.000 0.875 192 K N 0.325 120.718 120.400 -0.012 0.000 2.354 192 K HA 0.309 4.629 4.320 -0.000 0.000 0.194 192 K C 0.272 176.874 176.600 0.002 0.000 1.038 192 K CA -0.008 56.275 56.287 -0.006 0.000 1.052 192 K CB 0.425 32.920 32.500 -0.009 0.000 0.861 192 K HN 0.611 nan 8.250 nan 0.000 0.535 193 A N 0.429 123.251 122.820 0.003 0.000 2.475 193 A HA 0.653 4.973 4.320 -0.000 0.000 0.301 193 A C -1.334 176.256 177.584 0.011 0.000 1.059 193 A CA -0.639 51.402 52.037 0.007 0.000 0.710 193 A CB 1.983 20.985 19.000 0.003 0.000 1.288 193 A HN -0.044 nan 8.150 nan 0.000 0.408 194 V N 0.289 120.213 119.914 0.016 0.000 3.040 194 V HA 0.744 4.864 4.120 -0.000 0.000 0.312 194 V C 0.879 176.980 176.094 0.011 0.000 1.115 194 V CA -0.110 62.201 62.300 0.019 0.000 0.998 194 V CB 2.331 34.177 31.823 0.039 0.000 1.042 194 V HN 1.357 nan 8.190 nan 0.000 0.433 195 G N 0.786 109.591 108.800 0.008 0.000 2.476 195 G HA2 0.428 4.387 3.960 -0.000 0.000 0.269 195 G HA3 0.428 4.387 3.960 -0.000 0.000 0.269 195 G C 0.812 175.713 174.900 0.000 0.000 1.195 195 G CA -0.428 44.673 45.100 0.002 0.000 0.843 195 G HN 0.751 nan 8.290 nan 0.000 0.545 196 L N 0.183 121.404 121.223 -0.004 0.000 2.043 196 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 196 L C 2.919 179.782 176.870 -0.011 0.000 1.075 196 L CA 1.455 56.291 54.840 -0.007 0.000 0.752 196 L CB -0.129 41.924 42.059 -0.009 0.000 0.891 196 L HN 0.467 nan 8.230 nan 0.000 0.432 197 K N 0.003 120.397 120.400 -0.010 0.000 2.127 197 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 197 K C 1.642 178.233 176.600 -0.015 0.000 1.047 197 K CA 1.575 57.854 56.287 -0.014 0.000 0.927 197 K CB -0.457 32.036 32.500 -0.012 0.000 0.716 197 K HN 0.357 nan 8.250 nan 0.000 0.450 198 D N -0.191 120.206 120.400 -0.005 0.000 2.183 198 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 198 D C 1.801 178.097 176.300 -0.007 0.000 0.969 198 D CA 0.531 54.532 54.000 0.003 0.000 0.842 198 D CB -0.121 40.694 40.800 0.025 0.000 0.957 198 D HN 0.040 nan 8.370 nan 0.000 0.484 199 L N 0.883 122.098 121.223 -0.012 0.000 2.017 199 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 199 L C 2.209 179.054 176.870 -0.041 0.000 1.073 199 L CA 1.361 56.184 54.840 -0.028 0.000 0.745 199 L CB -0.498 41.547 42.059 -0.023 0.000 0.894 199 L HN -0.167 nan 8.230 nan 0.000 0.432 200 V N 0.279 120.172 119.914 -0.035 0.000 2.261 200 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 200 V C 2.434 178.494 176.094 -0.058 0.000 1.047 200 V CA 2.037 64.312 62.300 -0.042 0.000 1.015 200 V CB -1.028 30.774 31.823 -0.035 0.000 0.642 200 V HN 0.648 nan 8.190 nan 0.000 0.446 201 N N 0.822 119.489 118.700 -0.056 0.000 2.043 201 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 201 N C 1.565 177.020 175.510 -0.091 0.000 1.037 201 N CA 2.171 55.176 53.050 -0.075 0.000 0.851 201 N CB -0.291 38.164 38.487 -0.054 0.000 1.027 201 N HN 0.458 nan 8.380 nan 0.000 0.422 202 N N -0.582 118.074 118.700 -0.074 0.000 2.188 202 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 202 N C 1.600 177.037 175.510 -0.122 0.000 1.018 202 N CA 0.737 53.727 53.050 -0.100 0.000 0.858 202 N CB -0.326 38.094 38.487 -0.111 0.000 0.989 202 N HN 0.085 nan 8.380 nan 0.000 0.426 203 V N 0.160 120.015 119.914 -0.099 0.000 2.358 203 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 203 V C 2.271 178.335 176.094 -0.050 0.000 1.047 203 V CA 2.033 64.289 62.300 -0.074 0.000 1.035 203 V CB -1.130 30.660 31.823 -0.055 0.000 0.658 203 V HN 0.380 nan 8.190 nan 0.000 0.452 204 G N -0.211 108.544 108.800 -0.075 0.000 2.404 204 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 204 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 204 G C 1.652 176.472 174.900 -0.132 0.000 1.174 204 G CA 0.528 45.573 45.100 -0.091 0.000 0.780 204 G HN 0.357 nan 8.290 nan 0.000 0.537 205 K N 1.022 121.297 120.400 -0.209 0.000 2.057 205 K HA 0.042 4.362 4.320 -0.000 0.000 0.207 205 K C 2.895 179.522 176.600 0.045 0.000 1.049 205 K CA 1.190 57.312 56.287 -0.275 0.000 0.931 205 K CB -0.817 31.532 32.500 -0.251 0.000 0.714 205 K HN 0.261 nan 8.250 nan 0.000 0.440 206 A N 1.164 124.011 122.820 0.046 0.000 1.877 206 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 206 A C 2.687 180.493 177.584 0.370 0.000 1.186 206 A CA 1.763 53.917 52.037 0.194 0.000 0.620 206 A CB -1.089 17.861 19.000 -0.083 0.000 0.822 206 A HN 0.378 nan 8.150 nan 0.000 0.443 207 C N -1.003 118.433 119.300 0.227 0.000 2.425 207 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 207 C C 2.972 178.138 174.990 0.293 0.000 1.280 207 C CA 0.650 59.813 59.018 0.241 0.000 1.744 207 C CB -1.615 26.210 27.740 0.141 0.000 1.989 207 C HN 0.721 nan 8.230 nan 0.000 0.491 208 G N -0.156 108.827 108.800 0.304 0.000 2.432 208 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.219 208 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.219 208 G C 1.593 176.765 174.900 0.453 0.000 1.135 208 G CA 0.633 46.005 45.100 0.452 0.000 0.767 208 G HN 0.510 nan 8.290 nan 0.000 0.550 209 M N -0.004 119.846 119.600 0.418 0.000 2.175 209 M HA -0.019 4.460 4.480 -0.000 0.000 0.264 209 M C 2.623 179.078 176.300 0.259 0.000 1.063 209 M CA 0.711 56.197 55.300 0.310 0.000 1.119 209 M CB -0.116 32.582 32.600 0.164 0.000 1.377 209 M HN 0.112 nan 8.290 nan 0.000 0.415 210 V N -0.634 119.430 119.914 0.251 0.000 2.307 210 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 210 V C 2.111 178.348 176.094 0.238 0.000 1.045 210 V CA 1.981 64.383 62.300 0.170 0.000 1.024 210 V CB -0.957 31.044 31.823 0.296 0.000 0.651 210 V HN 0.448 nan 8.190 nan 0.000 0.449 211 Y N 1.637 122.048 120.300 0.186 0.000 2.114 211 Y HA -0.322 4.228 4.550 -0.000 0.000 0.282 211 Y C 2.390 178.339 175.900 0.081 0.000 1.165 211 Y CA 2.001 60.197 58.100 0.159 0.000 1.148 211 Y CB -0.524 38.009 38.460 0.120 0.000 0.972 211 Y HN 0.152 nan 8.280 nan 0.000 0.504 212 A N 0.507 123.464 122.820 0.228 0.000 1.940 212 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 212 A C 2.322 179.787 177.584 -0.199 0.000 1.176 212 A CA 1.861 53.918 52.037 0.034 0.000 0.631 212 A CB -1.125 17.945 19.000 0.117 0.000 0.814 212 A HN 0.600 nan 8.150 nan 0.000 0.446 213 L N -2.281 118.793 121.223 -0.249 0.000 2.046 213 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 213 L C 2.516 179.152 176.870 -0.389 0.000 1.077 213 L CA 1.557 56.132 54.840 -0.441 0.000 0.747 213 L CB -0.649 40.999 42.059 -0.685 0.000 0.896 213 L HN 0.500 nan 8.230 nan 0.000 0.432 214 Y N -0.495 119.659 120.300 -0.244 0.000 2.421 214 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 214 Y C 2.107 177.823 175.900 -0.308 0.000 1.136 214 Y CA 0.822 58.780 58.100 -0.237 0.000 1.255 214 Y CB -0.067 38.259 38.460 -0.222 0.000 0.991 214 Y HN 0.265 nan 8.280 nan 0.000 0.552 215 N N 0.128 118.658 118.700 -0.283 0.000 2.203 215 N HA 0.022 4.762 4.740 -0.000 0.000 0.207 215 N C -0.264 175.028 175.510 -0.365 0.000 1.130 215 N CA 0.177 53.026 53.050 -0.334 0.000 0.861 215 N CB 0.305 38.509 38.487 -0.473 0.000 1.005 215 N HN 0.159 nan 8.380 nan 0.000 0.507 216 K N 1.279 121.394 120.400 -0.475 0.000 3.156 216 K HA -0.177 4.143 4.320 -0.000 0.000 0.266 216 K C -0.699 175.456 176.600 -0.742 0.000 0.966 216 K CA 0.469 56.230 56.287 -0.876 0.000 0.719 216 K CB -0.925 31.032 32.500 -0.906 0.000 1.333 216 K HN 0.159 nan 8.250 nan 0.000 0.468 217 D N 0.813 120.911 120.400 -0.503 0.000 2.499 217 D HA 0.140 4.780 4.640 -0.000 0.000 0.225 217 D C 0.709 176.792 176.300 -0.360 0.000 1.124 217 D CA -0.283 53.500 54.000 -0.361 0.000 0.938 217 D CB 0.672 41.354 40.800 -0.196 0.000 1.014 217 D HN 0.133 nan 8.370 nan 0.000 0.517 218 K N 0.681 120.770 120.400 -0.518 0.000 2.063 218 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 218 K C 1.859 178.224 176.600 -0.391 0.000 1.048 218 K CA 0.906 56.839 56.287 -0.591 0.000 0.928 218 K CB 0.040 31.853 32.500 -1.146 0.000 0.713 218 K HN 0.156 nan 8.250 nan 0.000 0.442 219 S N 1.041 116.545 115.700 -0.328 0.000 2.359 219 S HA -0.144 4.325 4.470 -0.000 0.000 0.224 219 S C 1.898 176.494 174.600 -0.007 0.000 1.035 219 S CA 1.113 59.326 58.200 0.021 0.000 1.018 219 S CB -0.201 63.039 63.200 0.068 0.000 0.876 219 S HN 0.229 nan 8.310 nan 0.000 0.448 220 L N 0.514 121.672 121.223 -0.108 0.000 2.056 220 L HA 0.093 4.433 4.340 -0.000 0.000 0.207 220 L C 1.970 178.720 176.870 -0.201 0.000 1.078 220 L CA 1.847 56.536 54.840 -0.252 0.000 0.749 220 L CB -0.952 40.953 42.059 -0.257 0.000 0.901 220 L HN 0.446 nan 8.230 nan 0.000 0.433 221 F N 0.217 120.033 119.950 -0.223 0.000 2.095 221 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 221 F C 2.167 177.957 175.800 -0.016 0.000 1.104 221 F CA 1.922 59.835 58.000 -0.146 0.000 1.232 221 F CB -0.839 38.012 39.000 -0.248 0.000 0.987 221 F HN 0.131 nan 8.300 nan 0.000 0.475 222 G N -0.489 108.415 108.800 0.173 0.000 2.421 222 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 222 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 222 G C 1.750 176.757 174.900 0.178 0.000 1.143 222 G CA 0.622 45.859 45.100 0.229 0.000 0.784 222 G HN 0.369 nan 8.290 nan 0.000 0.541 223 R N -0.769 119.811 120.500 0.133 0.000 2.073 223 R HA 0.031 4.371 4.340 -0.000 0.000 0.229 223 R C 2.173 178.632 176.300 0.264 0.000 1.120 223 R CA 0.913 57.109 56.100 0.161 0.000 0.967 223 R CB -0.438 29.931 30.300 0.116 0.000 0.862 223 R HN 0.521 nan 8.270 nan 0.000 0.436 224 Y N 0.050 120.368 120.300 0.030 0.000 2.293 224 Y HA -0.239 4.311 4.550 -0.000 0.000 0.291 224 Y C 2.538 178.437 175.900 -0.000 0.000 1.137 224 Y CA 0.693 58.800 58.100 0.012 0.000 1.202 224 Y CB -0.078 38.388 38.460 0.009 0.000 0.990 224 Y HN 0.229 nan 8.280 nan 0.000 0.537 225 M N 0.199 119.871 119.600 0.119 0.000 2.149 225 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 225 M C 1.386 177.770 176.300 0.139 0.000 1.064 225 M CA 1.737 57.079 55.300 0.070 0.000 1.102 225 M CB -0.103 32.502 32.600 0.008 0.000 1.369 225 M HN 0.235 nan 8.290 nan 0.000 0.408 226 M N -0.451 119.242 119.600 0.155 0.000 2.581 226 M HA 0.045 4.525 4.480 -0.000 0.000 0.224 226 M C 0.653 177.026 176.300 0.122 0.000 1.171 226 M CA 0.107 55.498 55.300 0.152 0.000 0.993 226 M CB -0.035 32.651 32.600 0.143 0.000 1.685 226 M HN 0.154 nan 8.290 nan 0.000 0.479 227 S N -0.527 115.236 115.700 0.105 0.000 2.556 227 S HA 0.045 4.515 4.470 -0.000 0.000 0.216 227 S C 0.215 174.848 174.600 0.054 0.000 0.970 227 S CA -0.338 57.899 58.200 0.061 0.000 0.912 227 S CB -0.196 63.014 63.200 0.016 0.000 0.790 227 S HN 0.454 nan 8.310 nan 0.000 0.504 228 D N 1.943 122.397 120.400 0.091 0.000 2.389 228 D HA 0.175 4.815 4.640 -0.000 0.000 0.247 228 D C 0.463 176.812 176.300 0.082 0.000 1.128 228 D CA 0.420 54.485 54.000 0.109 0.000 0.884 228 D CB 0.616 41.520 40.800 0.173 0.000 1.194 228 D HN -0.022 nan 8.370 nan 0.000 0.441 229 K N 2.167 122.607 120.400 0.066 0.000 2.483 229 K HA 0.163 4.483 4.320 -0.000 0.000 0.206 229 K C 0.798 177.414 176.600 0.028 0.000 1.086 229 K CA -0.176 56.132 56.287 0.035 0.000 1.052 229 K CB 1.068 33.576 32.500 0.014 0.000 0.904 229 K HN 0.204 nan 8.250 nan 0.000 0.557 230 V N 0.719 120.660 119.914 0.045 0.000 2.403 230 V HA -0.021 4.099 4.120 -0.000 0.000 0.239 230 V C 1.802 177.846 176.094 -0.084 0.000 1.041 230 V CA 1.176 63.482 62.300 0.011 0.000 1.051 230 V CB 0.041 31.920 31.823 0.094 0.000 0.704 230 V HN 0.212 nan 8.190 nan 0.000 0.472 231 I N -0.303 120.163 120.570 -0.174 0.000 2.685 231 I HA -0.016 4.154 4.170 -0.000 0.000 0.251 231 I C 2.468 178.524 176.117 -0.103 0.000 1.102 231 I CA 0.998 62.143 61.300 -0.258 0.000 1.442 231 I CB -0.445 37.198 38.000 -0.595 0.000 1.194 231 I HN 0.365 nan 8.210 nan 0.000 0.448 232 E N 2.487 122.671 120.200 -0.027 0.000 2.086 232 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 232 E C -0.820 175.907 176.600 0.212 0.000 1.012 232 E CA 2.120 58.574 56.400 0.090 0.000 0.812 232 E CB -0.747 29.055 29.700 0.169 0.000 0.743 232 E HN 0.275 nan 8.360 nan 0.000 0.453 233 P HA -0.108 nan 4.420 nan 0.000 0.222 233 P C 1.122 178.554 177.300 0.219 0.000 1.147 233 P CA 0.859 64.067 63.100 0.180 0.000 0.790 233 P CB 0.162 31.875 31.700 0.021 0.000 0.780 234 V N -0.314 119.665 119.914 0.108 0.000 2.283 234 V HA -0.081 4.039 4.120 -0.000 0.000 0.239 234 V C 2.598 178.725 176.094 0.055 0.000 1.035 234 V CA 1.403 63.742 62.300 0.065 0.000 1.018 234 V CB -0.925 30.895 31.823 -0.006 0.000 0.658 234 V HN -0.050 nan 8.190 nan 0.000 0.459 235 R N 0.450 120.948 120.500 -0.003 0.000 2.127 235 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 235 R C 2.177 178.414 176.300 -0.105 0.000 1.134 235 R CA 1.564 57.624 56.100 -0.067 0.000 0.975 235 R CB -0.644 29.586 30.300 -0.117 0.000 0.865 235 R HN 0.568 nan 8.270 nan 0.000 0.447 236 G N 0.197 108.971 108.800 -0.043 0.000 2.471 236 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 236 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 236 G C 1.074 175.738 174.900 -0.394 0.000 1.125 236 G CA 0.320 45.246 45.100 -0.290 0.000 0.775 236 G HN 0.310 nan 8.290 nan 0.000 0.548 237 K N -0.198 120.201 120.400 -0.000 0.000 2.211 237 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 237 K C 1.860 178.446 176.600 -0.024 0.000 1.050 237 K CA 0.436 56.772 56.287 0.082 0.000 0.945 237 K CB -0.129 32.474 32.500 0.172 0.000 0.732 237 K HN 0.295 nan 8.250 nan 0.000 0.451 238 L N 1.006 122.191 121.223 -0.063 0.000 2.627 238 L HA 0.134 4.474 4.340 -0.000 0.000 0.233 238 L C 0.331 177.147 176.870 -0.090 0.000 1.144 238 L CA 0.129 54.932 54.840 -0.062 0.000 0.892 238 L CB -0.040 41.981 42.059 -0.063 0.000 1.039 238 L HN 0.063 nan 8.230 nan 0.000 0.442 239 I N 1.881 122.366 120.570 -0.141 0.000 2.354 239 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 239 I C -2.072 174.031 176.117 -0.023 0.000 1.007 239 I CA -2.121 59.106 61.300 -0.122 0.000 1.167 239 I CB 1.538 39.386 38.000 -0.254 0.000 1.320 239 I HN -0.169 nan 8.210 nan 0.000 0.458 240 P HA -0.017 nan 4.420 nan 0.000 0.261 240 P C 0.021 177.438 177.300 0.194 0.000 1.183 240 P CA 0.498 63.673 63.100 0.124 0.000 0.761 240 P CB 0.327 32.115 31.700 0.147 0.000 0.785 241 N N 0.332 119.106 118.700 0.124 0.000 2.900 241 N HA -0.301 4.439 4.740 -0.000 0.000 0.240 241 N C 0.895 176.409 175.510 0.007 0.000 0.953 241 N CA 1.345 54.452 53.050 0.095 0.000 0.950 241 N CB -1.887 36.690 38.487 0.149 0.000 1.102 241 N HN 0.542 nan 8.380 nan 0.000 0.593 242 Y N 0.990 121.231 120.300 -0.099 0.000 2.069 242 Y HA -0.225 4.325 4.550 -0.000 0.000 0.278 242 Y C 2.242 178.065 175.900 -0.129 0.000 1.175 242 Y CA 2.458 60.450 58.100 -0.179 0.000 1.134 242 Y CB -1.028 37.211 38.460 -0.368 0.000 0.965 242 Y HN 0.234 nan 8.280 nan 0.000 0.498 243 F N 0.369 120.205 119.950 -0.191 0.000 2.126 243 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 243 F C 2.637 178.301 175.800 -0.226 0.000 1.096 243 F CA 1.570 59.407 58.000 -0.272 0.000 1.255 243 F CB -0.363 38.596 39.000 -0.068 0.000 0.997 243 F HN 0.025 nan 8.300 nan 0.000 0.479 244 K N 1.010 121.431 120.400 0.035 0.000 2.148 244 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 244 K C 1.914 178.446 176.600 -0.113 0.000 1.050 244 K CA 1.032 57.320 56.287 0.002 0.000 0.942 244 K CB -0.128 32.417 32.500 0.076 0.000 0.724 244 K HN 0.271 nan 8.250 nan 0.000 0.446 245 I N 1.022 121.418 120.570 -0.290 0.000 2.353 245 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 245 I C 2.488 178.463 176.117 -0.237 0.000 1.119 245 I CA 0.993 62.056 61.300 -0.396 0.000 1.417 245 I CB -0.242 37.450 38.000 -0.514 0.000 1.078 245 I HN 0.257 nan 8.210 nan 0.000 0.421 246 K N 1.273 121.502 120.400 -0.284 0.000 2.032 246 K HA -0.293 4.027 4.320 -0.000 0.000 0.209 246 K C 2.051 178.576 176.600 -0.126 0.000 1.048 246 K CA 2.135 58.283 56.287 -0.233 0.000 0.927 246 K CB -0.051 32.247 32.500 -0.337 0.000 0.712 246 K HN 0.078 nan 8.250 nan 0.000 0.441 247 E N 0.961 121.101 120.200 -0.099 0.000 2.150 247 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 247 E C 1.752 178.321 176.600 -0.053 0.000 0.985 247 E CA 1.612 57.977 56.400 -0.059 0.000 0.814 247 E CB -0.007 29.672 29.700 -0.036 0.000 0.752 247 E HN 0.465 nan 8.360 nan 0.000 0.466 248 E N -0.416 119.752 120.200 -0.053 0.000 2.152 248 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 248 E C 1.601 178.168 176.600 -0.055 0.000 0.983 248 E CA 1.285 57.668 56.400 -0.029 0.000 0.818 248 E CB 0.186 29.901 29.700 0.024 0.000 0.758 248 E HN 0.293 nan 8.360 nan 0.000 0.467 249 V N -1.882 117.986 119.914 -0.077 0.000 3.647 249 V HA 0.154 4.274 4.120 -0.000 0.000 0.279 249 V C 1.799 177.819 176.094 -0.124 0.000 1.314 249 V CA 0.241 62.482 62.300 -0.098 0.000 1.125 249 V CB -0.047 31.733 31.823 -0.071 0.000 0.907 249 V HN 0.116 nan 8.190 nan 0.000 0.434 250 K N 1.296 121.637 120.400 -0.098 0.000 2.067 250 K HA -0.321 3.999 4.320 -0.000 0.000 0.226 250 K C 1.411 177.947 176.600 -0.107 0.000 1.046 250 K CA 2.796 59.035 56.287 -0.081 0.000 0.967 250 K CB -0.246 32.214 32.500 -0.066 0.000 0.749 250 K HN 0.626 nan 8.250 nan 0.000 0.456 251 D N -0.781 119.518 120.400 -0.168 0.000 2.339 251 D HA 0.009 4.649 4.640 -0.000 0.000 0.217 251 D C 0.740 176.801 176.300 -0.399 0.000 1.050 251 D CA 0.565 54.436 54.000 -0.216 0.000 0.856 251 D CB 0.410 41.095 40.800 -0.191 0.000 0.922 251 D HN 0.336 nan 8.370 nan 0.000 0.518 252 K N 0.294 120.427 120.400 -0.445 0.000 2.358 252 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 252 K C 0.610 177.038 176.600 -0.286 0.000 1.030 252 K CA 0.047 55.956 56.287 -0.630 0.000 1.097 252 K CB 1.626 33.712 32.500 -0.690 0.000 0.862 252 K HN -0.008 nan 8.250 nan 0.000 0.534 253 V N -2.818 116.978 119.914 -0.196 0.000 2.914 253 V HA 0.309 4.429 4.120 -0.000 0.000 0.314 253 V C 0.368 176.422 176.094 -0.068 0.000 1.084 253 V CA -0.951 61.286 62.300 -0.104 0.000 0.963 253 V CB 1.082 32.912 31.823 0.012 0.000 1.025 253 V HN 0.082 nan 8.190 nan 0.000 0.432 254 Y N 2.356 122.767 120.300 0.185 0.000 2.314 254 Y HA 0.500 5.050 4.550 -0.000 0.000 0.293 254 Y C 1.541 177.567 175.900 0.209 0.000 1.129 254 Y CA 1.223 59.431 58.100 0.181 0.000 1.201 254 Y CB 0.335 38.920 38.460 0.208 0.000 0.999 254 Y HN 1.005 nan 8.280 nan 0.000 0.541 255 G N -0.478 108.578 108.800 0.426 0.000 2.519 255 G HA2 0.471 4.431 3.960 -0.000 0.000 0.292 255 G HA3 0.471 4.431 3.960 -0.000 0.000 0.292 255 G C -2.169 172.894 174.900 0.270 0.000 1.507 255 G CA -0.640 44.670 45.100 0.350 0.000 0.806 255 G HN -0.029 nan 8.290 nan 0.000 0.523 256 I N 0.442 121.121 120.570 0.181 0.000 2.610 256 I HA 0.754 4.924 4.170 -0.000 0.000 0.289 256 I C -0.718 175.513 176.117 0.190 0.000 1.163 256 I CA -0.280 61.086 61.300 0.111 0.000 1.044 256 I CB 2.259 40.292 38.000 0.055 0.000 1.251 256 I HN 0.817 nan 8.210 nan 0.000 0.424 257 T N 6.214 120.883 114.554 0.191 0.000 2.681 257 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 257 T C -0.937 173.816 174.700 0.089 0.000 1.157 257 T CA -0.534 61.718 62.100 0.253 0.000 1.025 257 T CB 1.218 70.211 68.868 0.208 0.000 1.441 257 T HN 0.390 nan 8.240 nan 0.000 0.504 258 I N 2.379 122.905 120.570 -0.074 0.000 2.529 258 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 258 I C 0.618 176.679 176.117 -0.093 0.000 1.082 258 I CA -0.111 61.045 61.300 -0.239 0.000 1.406 258 I CB 1.480 39.276 38.000 -0.340 0.000 1.405 258 I HN 0.413 nan 8.210 nan 0.000 0.548 259 S N 5.007 120.644 115.700 -0.104 0.000 2.416 259 S HA 0.548 5.018 4.470 -0.000 0.000 0.287 259 S C 0.531 175.105 174.600 -0.043 0.000 1.139 259 S CA 0.339 58.515 58.200 -0.040 0.000 1.058 259 S CB -0.114 63.057 63.200 -0.048 0.000 0.967 259 S HN 1.041 nan 8.310 nan 0.000 0.495 260 G N 4.488 113.289 108.800 0.001 0.000 2.583 260 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.292 260 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.292 260 G C 0.806 175.681 174.900 -0.043 0.000 1.203 260 G CA 0.373 45.471 45.100 -0.004 0.000 0.987 260 G HN 1.635 nan 8.290 nan 0.000 0.554 261 S N 1.222 116.888 115.700 -0.057 0.000 2.605 261 S HA 0.495 4.965 4.470 -0.000 0.000 0.217 261 S C 1.574 176.105 174.600 -0.116 0.000 0.958 261 S CA 0.944 59.096 58.200 -0.081 0.000 0.919 261 S CB -0.116 63.048 63.200 -0.059 0.000 0.780 261 S HN 2.736 nan 8.310 nan 0.000 0.507 262 G N 2.700 111.421 108.800 -0.132 0.000 2.757 262 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.638 262 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.638 262 G C -2.334 172.482 174.900 -0.140 0.000 1.344 262 G CA -0.353 44.642 45.100 -0.174 0.000 0.855 262 G HN 0.182 nan 8.290 nan 0.000 0.537 263 P HA 0.135 nan 4.420 nan 0.000 0.241 263 P C 0.821 177.959 177.300 -0.271 0.000 1.191 263 P CA 0.609 63.582 63.100 -0.213 0.000 0.771 263 P CB 0.116 31.712 31.700 -0.172 0.000 0.929 264 S N 0.559 116.130 115.700 -0.215 0.000 2.563 264 S HA 0.140 4.610 4.470 -0.000 0.000 0.284 264 S C 0.640 175.099 174.600 -0.235 0.000 1.331 264 S CA 0.356 58.427 58.200 -0.215 0.000 1.047 264 S CB -0.004 63.114 63.200 -0.136 0.000 0.859 264 S HN 0.054 nan 8.310 nan 0.000 0.514 265 I N 2.500 122.932 120.570 -0.229 0.000 2.509 265 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 265 I C -0.447 175.604 176.117 -0.110 0.000 1.020 265 I CA -0.468 60.731 61.300 -0.168 0.000 1.088 265 I CB 1.693 39.606 38.000 -0.145 0.000 1.267 265 I HN 0.514 nan 8.210 nan 0.000 0.430 266 I N 5.461 125.972 120.570 -0.099 0.000 2.406 266 I HA 0.786 4.956 4.170 -0.000 0.000 0.290 266 I C -0.689 175.257 176.117 -0.284 0.000 0.999 266 I CA -0.149 61.044 61.300 -0.178 0.000 1.124 266 I CB 1.199 39.098 38.000 -0.169 0.000 1.289 266 I HN 0.700 nan 8.210 nan 0.000 0.441 267 A N 6.528 129.140 122.820 -0.347 0.000 2.401 267 A HA 0.743 5.063 4.320 -0.000 0.000 0.310 267 A C -1.556 175.754 177.584 -0.456 0.000 1.075 267 A CA -0.450 51.395 52.037 -0.321 0.000 0.746 267 A CB 0.925 19.872 19.000 -0.088 0.000 1.277 267 A HN 0.659 nan 8.150 nan 0.000 0.425 268 F N 2.886 122.946 119.950 0.183 0.000 2.307 268 F HA 0.348 4.875 4.527 -0.000 0.000 0.369 268 F C -2.030 173.890 175.800 0.200 0.000 1.076 268 F CA -1.960 56.184 58.000 0.241 0.000 1.149 268 F CB 1.665 40.872 39.000 0.345 0.000 1.410 268 F HN 0.325 nan 8.300 nan 0.000 0.481 269 P HA 0.105 nan 4.420 nan 0.000 0.275 269 P C -0.742 176.585 177.300 0.045 0.000 1.228 269 P CA -0.464 62.701 63.100 0.108 0.000 0.786 269 P CB 1.240 33.005 31.700 0.108 0.000 0.927 270 K N 1.721 122.037 120.400 -0.139 0.000 2.237 270 K HA 0.046 4.366 4.320 -0.000 0.000 0.270 270 K C 1.458 178.101 176.600 0.072 0.000 1.015 270 K CA -0.155 55.990 56.287 -0.236 0.000 0.949 270 K CB 0.318 32.680 32.500 -0.230 0.000 0.976 270 K HN 0.330 nan 8.250 nan 0.000 0.472 271 E N 1.597 121.866 120.200 0.115 0.000 2.065 271 E HA -0.302 4.048 4.350 -0.000 0.000 0.201 271 E C 1.617 178.237 176.600 0.033 0.000 1.016 271 E CA 1.876 58.336 56.400 0.099 0.000 0.818 271 E CB -0.046 29.714 29.700 0.101 0.000 0.749 271 E HN 0.725 nan 8.360 nan 0.000 0.453 272 E N -0.764 119.424 120.200 -0.020 0.000 2.267 272 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 272 E C 0.474 176.821 176.600 -0.421 0.000 0.998 272 E CA 0.955 57.203 56.400 -0.254 0.000 0.830 272 E CB -0.022 29.439 29.700 -0.399 0.000 0.751 272 E HN 0.329 nan 8.360 nan 0.000 0.491 273 F N -0.558 119.379 119.950 -0.020 0.000 2.724 273 F HA 0.269 4.796 4.527 -0.000 0.000 0.310 273 F C 1.278 177.078 175.800 -0.000 0.000 1.107 273 F CA -0.523 57.469 58.000 -0.014 0.000 1.218 273 F CB 0.174 39.157 39.000 -0.028 0.000 1.042 273 F HN -0.002 nan 8.300 nan 0.000 0.540 274 I N 0.389 121.049 120.570 0.151 0.000 2.151 274 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 274 I C 1.993 178.168 176.117 0.096 0.000 1.080 274 I CA 1.886 63.255 61.300 0.116 0.000 1.339 274 I CB 0.068 38.124 38.000 0.094 0.000 1.039 274 I HN 0.058 nan 8.210 nan 0.000 0.409 275 D N 0.429 120.875 120.400 0.076 0.000 2.092 275 D HA -0.282 4.358 4.640 -0.000 0.000 0.193 275 D C 1.992 178.340 176.300 0.079 0.000 0.994 275 D CA 1.777 55.815 54.000 0.063 0.000 0.828 275 D CB -0.375 40.450 40.800 0.041 0.000 0.963 275 D HN 0.557 nan 8.370 nan 0.000 0.450 276 E N 0.595 120.858 120.200 0.106 0.000 2.110 276 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 276 E C 2.102 178.768 176.600 0.111 0.000 0.988 276 E CA 0.741 57.214 56.400 0.121 0.000 0.804 276 E CB 0.202 30.016 29.700 0.189 0.000 0.745 276 E HN 0.009 nan 8.360 nan 0.000 0.458 277 V N 1.110 121.094 119.914 0.117 0.000 2.379 277 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 277 V C 2.397 178.538 176.094 0.079 0.000 1.044 277 V CA 2.127 64.476 62.300 0.081 0.000 1.036 277 V CB -0.543 31.321 31.823 0.069 0.000 0.664 277 V HN 0.379 nan 8.190 nan 0.000 0.453 278 E N 0.492 120.740 120.200 0.079 0.000 2.110 278 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 278 E C 1.985 178.631 176.600 0.076 0.000 0.988 278 E CA 1.538 57.982 56.400 0.074 0.000 0.804 278 E CB -0.088 29.650 29.700 0.065 0.000 0.745 278 E HN 0.576 nan 8.360 nan 0.000 0.458 279 N N 0.458 119.201 118.700 0.071 0.000 2.188 279 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 279 N C 1.895 177.449 175.510 0.075 0.000 1.018 279 N CA 1.068 54.155 53.050 0.062 0.000 0.858 279 N CB -0.128 38.390 38.487 0.051 0.000 0.989 279 N HN 0.316 nan 8.380 nan 0.000 0.426 280 I N 0.902 121.528 120.570 0.094 0.000 2.226 280 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 280 I C 1.997 178.235 176.117 0.201 0.000 1.100 280 I CA 0.807 62.192 61.300 0.142 0.000 1.374 280 I CB -0.201 37.883 38.000 0.139 0.000 1.057 280 I HN 0.053 nan 8.210 nan 0.000 0.413 281 L N 0.086 121.400 121.223 0.151 0.000 2.141 281 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 281 L C 2.750 179.728 176.870 0.180 0.000 1.094 281 L CA 1.155 56.107 54.840 0.187 0.000 0.763 281 L CB -0.544 41.617 42.059 0.170 0.000 0.908 281 L HN 0.203 nan 8.230 nan 0.000 0.437 282 R N -0.076 120.497 120.500 0.121 0.000 2.115 282 R HA -0.118 4.222 4.340 -0.000 0.000 0.226 282 R C 1.723 178.052 176.300 0.049 0.000 1.100 282 R CA 1.210 57.364 56.100 0.089 0.000 0.980 282 R CB -0.249 30.087 30.300 0.061 0.000 0.875 282 R HN 0.356 nan 8.270 nan 0.000 0.445 283 D N -0.365 120.054 120.400 0.031 0.000 2.144 283 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 283 D C 1.576 177.795 176.300 -0.136 0.000 0.978 283 D CA 1.324 55.289 54.000 -0.058 0.000 0.833 283 D CB -0.137 40.605 40.800 -0.098 0.000 0.961 283 D HN 0.234 nan 8.370 nan 0.000 0.470 284 Y N -0.859 119.285 120.300 -0.260 0.000 2.177 284 Y HA 0.026 4.576 4.550 -0.000 0.000 0.291 284 Y C 0.943 176.493 175.900 -0.584 0.000 1.117 284 Y CA 0.768 58.561 58.100 -0.512 0.000 1.114 284 Y CB -0.275 37.668 38.460 -0.861 0.000 1.017 284 Y HN -0.067 nan 8.280 nan 0.000 0.505 285 Y N -0.803 119.607 120.300 0.183 0.000 2.534 285 Y HA 0.214 4.764 4.550 -0.000 0.000 0.338 285 Y C 1.578 177.515 175.900 0.062 0.000 1.279 285 Y CA -0.645 57.510 58.100 0.091 0.000 1.436 285 Y CB 0.515 39.010 38.460 0.059 0.000 1.573 285 Y HN -0.159 nan 8.280 nan 0.000 0.567 286 E N -0.459 119.859 120.200 0.196 0.000 2.391 286 E HA 0.096 4.446 4.350 -0.000 0.000 0.206 286 E C -0.756 175.899 176.600 0.091 0.000 0.851 286 E CA 0.031 56.492 56.400 0.102 0.000 1.059 286 E CB 0.390 30.130 29.700 0.067 0.000 1.065 286 E HN 0.568 nan 8.360 nan 0.000 0.512 287 N N 1.337 120.098 118.700 0.101 0.000 2.426 287 N HA 0.173 4.913 4.740 -0.000 0.000 0.257 287 N C -0.945 174.605 175.510 0.066 0.000 1.002 287 N CA 0.179 53.266 53.050 0.062 0.000 0.942 287 N CB 1.794 40.302 38.487 0.035 0.000 1.112 287 N HN -0.152 nan 8.380 nan 0.000 0.499 288 T N 2.357 116.943 114.554 0.054 0.000 2.886 288 T HA 0.489 4.839 4.350 -0.000 0.000 0.292 288 T C -0.346 174.371 174.700 0.029 0.000 1.012 288 T CA -0.673 61.458 62.100 0.051 0.000 0.982 288 T CB 1.591 70.502 68.868 0.071 0.000 1.018 288 T HN 0.435 nan 8.240 nan 0.000 0.451 289 I N 2.128 122.711 120.570 0.021 0.000 2.582 289 I HA 0.628 4.798 4.170 -0.000 0.000 0.292 289 I C -1.045 175.088 176.117 0.027 0.000 1.066 289 I CA -1.114 60.197 61.300 0.018 0.000 1.053 289 I CB 2.072 40.073 38.000 0.002 0.000 1.241 289 I HN 0.634 nan 8.210 nan 0.000 0.421 290 R N 5.857 126.378 120.500 0.034 0.000 2.229 290 R HA 0.640 4.980 4.340 -0.000 0.000 0.332 290 R C -0.856 175.475 176.300 0.052 0.000 0.989 290 R CA 0.017 56.145 56.100 0.046 0.000 0.842 290 R CB 1.016 31.345 30.300 0.049 0.000 1.119 290 R HN 0.941 nan 8.270 nan 0.000 0.456 291 T N 1.374 115.964 114.554 0.061 0.000 2.565 291 T HA 0.477 4.827 4.350 -0.000 0.000 0.266 291 T C -0.618 174.132 174.700 0.083 0.000 0.905 291 T CA -0.894 61.248 62.100 0.070 0.000 1.122 291 T CB 1.283 70.195 68.868 0.073 0.000 1.437 291 T HN 0.697 nan 8.240 nan 0.000 0.506 292 E N -1.083 119.166 120.200 0.082 0.000 2.425 292 E HA 0.585 4.934 4.350 -0.000 0.000 0.272 292 E C -1.559 175.082 176.600 0.068 0.000 1.061 292 E CA -1.150 55.299 56.400 0.082 0.000 0.877 292 E CB 0.963 30.694 29.700 0.052 0.000 1.590 292 E HN 0.303 nan 8.360 nan 0.000 0.462 293 V N 0.994 120.926 119.914 0.029 0.000 2.637 293 V HA 0.402 4.522 4.120 -0.000 0.000 0.296 293 V C 0.784 176.879 176.094 0.002 0.000 1.046 293 V CA 0.813 63.119 62.300 0.010 0.000 1.066 293 V CB 0.725 32.496 31.823 -0.087 0.000 0.968 293 V HN 0.695 nan 8.190 nan 0.000 0.483 294 G N 3.417 112.231 108.800 0.023 0.000 2.531 294 G HA2 0.471 4.431 3.960 -0.000 0.000 0.313 294 G HA3 0.471 4.431 3.960 -0.000 0.000 0.313 294 G C 0.302 175.202 174.900 -0.001 0.000 1.238 294 G CA -0.518 44.587 45.100 0.009 0.000 0.994 294 G HN 0.564 nan 8.290 nan 0.000 0.493 295 K N -0.167 120.218 120.400 -0.025 0.000 2.414 295 K HA 0.315 4.635 4.320 -0.000 0.000 0.204 295 K C 0.995 177.555 176.600 -0.068 0.000 1.026 295 K CA 0.394 56.665 56.287 -0.028 0.000 1.108 295 K CB 0.368 32.845 32.500 -0.039 0.000 0.855 295 K HN 1.168 nan 8.250 nan 0.000 0.517 296 G N 0.712 109.465 108.800 -0.078 0.000 2.757 296 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.638 296 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.638 296 G C -0.401 174.355 174.900 -0.240 0.000 1.344 296 G CA -0.624 44.395 45.100 -0.135 0.000 0.855 296 G HN -0.059 nan 8.290 nan 0.000 0.537 297 V N 1.669 121.378 119.914 -0.341 0.000 2.644 297 V HA 0.385 4.505 4.120 -0.000 0.000 0.305 297 V C 0.860 176.480 176.094 -0.790 0.000 1.053 297 V CA 1.607 63.595 62.300 -0.520 0.000 1.186 297 V CB 0.685 32.137 31.823 -0.617 0.000 0.895 297 V HN 1.095 nan 8.190 nan 0.000 0.490 298 E N 3.663 123.571 120.200 -0.487 0.000 2.390 298 E HA 0.489 4.838 4.350 -0.000 0.000 0.277 298 E C -1.536 175.054 176.600 -0.017 0.000 0.939 298 E CA -1.002 55.239 56.400 -0.265 0.000 0.769 298 E CB 2.195 31.794 29.700 -0.168 0.000 1.251 298 E HN 0.248 nan 8.360 nan 0.000 0.450 299 V N 2.463 122.464 119.914 0.145 0.000 2.485 299 V HA 0.044 4.164 4.120 -0.000 0.000 0.287 299 V C 0.684 176.783 176.094 0.008 0.000 1.022 299 V CA -0.095 62.266 62.300 0.102 0.000 1.067 299 V CB 0.638 32.507 31.823 0.078 0.000 0.967 299 V HN 0.545 nan 8.190 nan 0.000 0.479 300 V N 0.000 119.907 119.914 -0.011 0.000 2.409 300 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 300 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 300 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 300 V HN 0.000 nan 8.190 nan 0.000 0.556