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 2aho_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIYSRSKLPS EGEILIATVK QVFDYGSYVS LDEYGGLQAF LPWSEVSXXX DATA SEQUENCE XXNIRDVLKE NRKVIVKVIR VDRRKGTVDV SLKKVTDDER RKKNLQWKKI DATA SEQUENCE QRLDKILELV SQKLKLSEKD AWEQVAWKLE AKYGDPITAI EKAVKEGEKI DATA SEQUENCE LIDAGVPEIW VKPLLEEASK HAEERKVKMS GLITVRTNEP LGVEKIKEVI DATA SEQUENCE SKALENIEQD YESLLNIKIY TIGAPRYRVD VVGTNPKEAS EALNQIISNL DATA SEQUENCE IKIGKEENVD ISVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.103 176.300 -0.329 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.188 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 2 I N 3.643 123.818 120.570 -0.658 0.000 2.796 2 I HA 0.235 4.406 4.170 0.000 0.000 0.277 2 I C -0.965 174.464 176.117 -1.147 0.000 1.331 2 I CA -0.499 60.074 61.300 -1.211 0.000 0.983 2 I CB 0.854 38.410 38.000 -0.741 0.000 1.410 2 I HN 0.543 nan 8.210 nan 0.000 0.561 3 Y N 2.214 121.853 120.300 -1.102 0.000 2.702 3 Y HA 0.038 4.588 4.550 0.000 0.000 0.336 3 Y C 1.176 176.843 175.900 -0.389 0.000 1.235 3 Y CA 0.917 58.703 58.100 -0.522 0.000 1.492 3 Y CB 0.544 38.831 38.460 -0.288 0.000 1.308 3 Y HN 0.375 nan 8.280 nan 0.000 0.589 4 S N 1.901 117.644 115.700 0.072 0.000 2.638 4 S HA 0.395 4.865 4.470 0.000 0.000 0.298 4 S C 0.557 175.443 174.600 0.476 0.000 1.111 4 S CA -0.966 57.399 58.200 0.275 0.000 1.027 4 S CB 0.967 63.921 63.200 -0.409 0.000 1.064 4 S HN 0.761 nan 8.310 nan 0.000 0.525 5 R N 1.550 122.136 120.500 0.144 0.000 2.555 5 R HA 0.318 4.658 4.340 0.000 0.000 0.272 5 R C -0.764 175.447 176.300 -0.148 0.000 1.089 5 R CA 0.077 55.998 56.100 -0.299 0.000 1.126 5 R CB -0.369 29.196 30.300 -1.225 0.000 1.250 5 R HN 0.498 nan 8.270 nan 0.000 0.551 6 S N -1.051 114.648 115.700 -0.001 0.000 2.550 6 S HA 0.132 4.602 4.470 0.000 0.000 0.270 6 S C 0.070 174.773 174.600 0.170 0.000 1.145 6 S CA -1.017 57.229 58.200 0.076 0.000 0.852 6 S CB 2.040 65.320 63.200 0.134 0.000 1.119 6 S HN 0.277 nan 8.310 nan 0.000 0.465 7 K N 1.082 121.563 120.400 0.135 0.000 2.007 7 K HA 0.154 4.474 4.320 0.000 0.000 0.206 7 K C 0.104 176.793 176.600 0.149 0.000 1.047 7 K CA 0.916 57.278 56.287 0.125 0.000 0.937 7 K CB -0.259 32.281 32.500 0.067 0.000 0.718 7 K HN 0.478 nan 8.250 nan 0.000 0.438 8 L N 1.326 122.611 121.223 0.104 0.000 2.303 8 L HA 0.495 4.835 4.340 0.000 0.000 0.266 8 L C -2.627 174.189 176.870 -0.091 0.000 1.011 8 L CA -2.952 51.874 54.840 -0.024 0.000 0.818 8 L CB 1.830 43.861 42.059 -0.048 0.000 1.326 8 L HN -0.039 nan 8.230 nan 0.000 0.435 9 P HA 0.214 nan 4.420 nan 0.000 0.284 9 P C -0.968 176.243 177.300 -0.148 0.000 1.253 9 P CA -0.487 62.309 63.100 -0.507 0.000 0.800 9 P CB 1.106 32.293 31.700 -0.855 0.000 0.961 10 S N 1.206 116.896 115.700 -0.016 0.000 2.552 10 S HA -0.017 4.453 4.470 0.000 0.000 0.289 10 S C 0.367 174.951 174.600 -0.026 0.000 1.304 10 S CA -0.239 57.961 58.200 0.000 0.000 1.063 10 S CB -0.120 63.102 63.200 0.036 0.000 0.848 10 S HN 0.485 nan 8.310 nan 0.000 0.499 11 E N 0.994 121.180 120.200 -0.024 0.000 2.384 11 E HA 0.348 4.698 4.350 0.000 0.000 0.266 11 E C 1.173 177.766 176.600 -0.012 0.000 1.012 11 E CA 0.591 56.977 56.400 -0.025 0.000 0.901 11 E CB 0.018 29.706 29.700 -0.020 0.000 0.967 11 E HN 0.881 nan 8.360 nan 0.000 0.435 12 G N 3.303 112.096 108.800 -0.012 0.000 2.176 12 G HA2 -0.321 3.639 3.960 0.000 0.000 0.253 12 G HA3 -0.321 3.639 3.960 0.000 0.000 0.253 12 G C 0.167 175.070 174.900 0.004 0.000 0.979 12 G CA 0.400 45.499 45.100 -0.002 0.000 0.641 12 G HN 0.630 nan 8.290 nan 0.000 0.530 13 E N -0.288 119.914 120.200 0.003 0.000 2.349 13 E HA 0.595 4.945 4.350 0.000 0.000 0.262 13 E C -0.012 176.599 176.600 0.018 0.000 1.088 13 E CA -0.844 55.569 56.400 0.021 0.000 0.899 13 E CB 0.497 30.217 29.700 0.034 0.000 1.044 13 E HN 0.109 nan 8.360 nan 0.000 0.420 14 I N 2.067 122.659 120.570 0.037 0.000 2.924 14 I HA 0.431 4.602 4.170 0.000 0.000 0.316 14 I C -0.913 175.234 176.117 0.050 0.000 1.014 14 I CA -0.511 60.807 61.300 0.030 0.000 1.106 14 I CB 1.478 39.497 38.000 0.033 0.000 1.311 14 I HN 0.513 nan 8.210 nan 0.000 0.502 15 L N 1.949 123.189 121.223 0.029 0.000 3.490 15 L HA 0.408 4.748 4.340 0.000 0.000 0.238 15 L C -1.368 175.481 176.870 -0.035 0.000 0.998 15 L CA -0.578 54.289 54.840 0.044 0.000 1.044 15 L CB -0.140 41.982 42.059 0.106 0.000 1.618 15 L HN 0.192 nan 8.230 nan 0.000 0.438 16 I N 2.354 122.871 120.570 -0.088 0.000 2.598 16 I HA 0.610 4.780 4.170 0.000 0.000 0.284 16 I C 0.932 176.926 176.117 -0.206 0.000 1.140 16 I CA 1.133 62.257 61.300 -0.294 0.000 1.420 16 I CB 0.761 38.339 38.000 -0.704 0.000 1.387 16 I HN 0.935 nan 8.210 nan 0.000 0.553 17 A N 4.388 127.089 122.820 -0.198 0.000 2.469 17 A HA 0.853 5.173 4.320 0.000 0.000 0.299 17 A C -0.359 177.146 177.584 -0.131 0.000 1.098 17 A CA -0.544 51.421 52.037 -0.120 0.000 0.737 17 A CB 1.750 20.705 19.000 -0.075 0.000 1.312 17 A HN 0.562 nan 8.150 nan 0.000 0.414 18 T N 0.053 114.559 114.554 -0.080 0.000 2.841 18 T HA 0.508 4.858 4.350 0.000 0.000 0.285 18 T C -0.678 174.007 174.700 -0.026 0.000 0.991 18 T CA -0.422 61.640 62.100 -0.062 0.000 0.966 18 T CB 0.685 69.527 68.868 -0.044 0.000 0.962 18 T HN 0.858 nan 8.240 nan 0.000 0.438 19 V N 6.732 126.632 119.914 -0.023 0.000 2.434 19 V HA 0.166 4.286 4.120 0.000 0.000 0.281 19 V C 1.585 177.686 176.094 0.013 0.000 1.005 19 V CA 0.346 62.646 62.300 -0.001 0.000 1.089 19 V CB 0.260 32.079 31.823 -0.006 0.000 0.978 19 V HN 1.005 nan 8.190 nan 0.000 0.474 20 K N 4.003 124.429 120.400 0.043 0.000 2.313 20 K HA 0.209 4.529 4.320 0.000 0.000 0.197 20 K C 0.417 177.049 176.600 0.053 0.000 1.061 20 K CA 0.438 56.758 56.287 0.055 0.000 0.980 20 K CB 0.521 33.073 32.500 0.086 0.000 0.888 20 K HN 0.758 nan 8.250 nan 0.000 0.502 21 Q N 0.735 120.578 119.800 0.071 0.000 2.295 21 Q HA 0.301 4.641 4.340 0.000 0.000 0.268 21 Q C -1.910 174.031 176.000 -0.099 0.000 1.010 21 Q CA -0.699 55.081 55.803 -0.039 0.000 0.856 21 Q CB 3.086 31.884 28.738 0.100 0.000 1.349 21 Q HN -0.078 nan 8.270 nan 0.000 0.412 22 V N 3.735 123.508 119.914 -0.235 0.000 2.347 22 V HA 0.536 4.657 4.120 0.000 0.000 0.280 22 V C -0.744 175.186 176.094 -0.272 0.000 1.021 22 V CA -0.292 61.957 62.300 -0.085 0.000 0.847 22 V CB 0.200 32.037 31.823 0.024 0.000 0.990 22 V HN 0.575 nan 8.190 nan 0.000 0.444 23 F N 1.578 121.515 119.950 -0.022 0.000 2.585 23 F HA 0.455 4.982 4.527 0.000 0.000 0.350 23 F C 1.315 177.167 175.800 0.087 0.000 1.074 23 F CA -0.796 57.174 58.000 -0.051 0.000 1.032 23 F CB 0.894 39.782 39.000 -0.185 0.000 1.330 23 F HN 0.425 nan 8.300 nan 0.000 0.495 24 D N -0.742 119.779 120.400 0.203 0.000 2.077 24 D HA -0.186 4.455 4.640 0.000 0.000 0.193 24 D C 1.040 177.570 176.300 0.384 0.000 0.989 24 D CA 1.846 55.932 54.000 0.144 0.000 0.831 24 D CB -0.333 40.289 40.800 -0.296 0.000 0.979 24 D HN 0.501 nan 8.370 nan 0.000 0.449 25 Y N 0.241 120.606 120.300 0.107 0.000 2.496 25 Y HA 0.410 4.960 4.550 0.000 0.000 0.313 25 Y C 1.066 176.641 175.900 -0.541 0.000 1.184 25 Y CA -0.586 57.451 58.100 -0.105 0.000 1.275 25 Y CB 0.167 38.604 38.460 -0.037 0.000 1.103 25 Y HN 0.029 nan 8.280 nan 0.000 0.513 26 G N -0.535 107.719 108.800 -0.910 0.000 2.343 26 G HA2 0.244 4.204 3.960 0.000 0.000 0.289 26 G HA3 0.244 4.204 3.960 0.000 0.000 0.289 26 G C -1.752 172.457 174.900 -1.152 0.000 1.295 26 G CA -0.720 43.502 45.100 -1.463 0.000 0.869 26 G HN -0.068 nan 8.290 nan 0.000 0.522 27 S N -1.257 113.749 115.700 -1.157 0.000 2.603 27 S HA 0.606 5.076 4.470 0.000 0.000 0.274 27 S C -1.686 172.648 174.600 -0.445 0.000 1.168 27 S CA -0.568 57.335 58.200 -0.495 0.000 0.963 27 S CB 0.723 63.825 63.200 -0.163 0.000 1.078 27 S HN 0.748 nan 8.310 nan 0.000 0.477 28 Y N 2.725 122.994 120.300 -0.052 0.000 2.359 28 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 28 Y C 0.754 176.646 175.900 -0.013 0.000 1.058 28 Y CA -0.569 57.528 58.100 -0.004 0.000 1.244 28 Y CB 0.851 39.394 38.460 0.137 0.000 1.187 28 Y HN 0.458 nan 8.280 nan 0.000 0.510 29 V N 2.064 122.060 119.914 0.136 0.000 3.345 29 V HA 0.715 4.835 4.120 0.000 0.000 0.308 29 V C -0.641 175.478 176.094 0.043 0.000 1.168 29 V CA -0.616 61.717 62.300 0.055 0.000 1.024 29 V CB 2.267 34.093 31.823 0.005 0.000 1.211 29 V HN 0.717 nan 8.190 nan 0.000 0.461 30 S N 1.455 117.159 115.700 0.007 0.000 2.736 30 S HA 0.497 4.967 4.470 0.000 0.000 0.285 30 S C -1.057 173.532 174.600 -0.018 0.000 1.163 30 S CA -0.679 57.517 58.200 -0.006 0.000 1.025 30 S CB 0.713 63.912 63.200 -0.002 0.000 1.030 30 S HN 0.599 nan 8.310 nan 0.000 0.486 31 L N 5.178 126.392 121.223 -0.015 0.000 2.454 31 L HA 0.209 4.550 4.340 0.000 0.000 0.284 31 L C 0.808 177.706 176.870 0.048 0.000 1.139 31 L CA -0.544 54.302 54.840 0.010 0.000 0.911 31 L CB 0.022 42.071 42.059 -0.016 0.000 1.262 31 L HN 0.684 nan 8.230 nan 0.000 0.453 32 D N 1.737 122.153 120.400 0.027 0.000 2.087 32 D HA -0.197 4.444 4.640 0.000 0.000 0.192 32 D C 1.450 177.761 176.300 0.017 0.000 0.993 32 D CA 1.579 55.595 54.000 0.027 0.000 0.828 32 D CB 0.186 41.028 40.800 0.071 0.000 0.968 32 D HN 0.545 nan 8.370 nan 0.000 0.448 33 E N -0.844 119.414 120.200 0.098 0.000 2.533 33 E HA -0.136 4.214 4.350 0.000 0.000 0.203 33 E C -0.244 176.260 176.600 -0.161 0.000 1.101 33 E CA 0.317 56.722 56.400 0.008 0.000 0.894 33 E CB -0.065 29.713 29.700 0.129 0.000 0.843 33 E HN 0.434 nan 8.360 nan 0.000 0.552 34 Y N -0.505 119.737 120.300 -0.097 0.000 2.516 34 Y HA 0.255 4.805 4.550 0.000 0.000 0.329 34 Y C 0.880 176.691 175.900 -0.148 0.000 1.095 34 Y CA -0.552 57.496 58.100 -0.088 0.000 1.213 34 Y CB 1.093 39.530 38.460 -0.039 0.000 1.109 34 Y HN 0.020 nan 8.280 nan 0.000 0.630 35 G N 0.677 109.361 108.800 -0.194 0.000 2.352 35 G HA2 -0.144 3.816 3.960 0.000 0.000 0.295 35 G HA3 -0.144 3.816 3.960 0.000 0.000 0.295 35 G C 1.179 175.977 174.900 -0.170 0.000 0.991 35 G CA 0.997 45.910 45.100 -0.311 0.000 0.796 35 G HN 1.664 nan 8.290 nan 0.000 0.511 36 G N -2.035 106.710 108.800 -0.091 0.000 2.225 36 G HA2 -0.004 3.957 3.960 0.000 0.000 0.264 36 G HA3 -0.004 3.957 3.960 0.000 0.000 0.264 36 G C 0.345 175.224 174.900 -0.035 0.000 1.060 36 G CA 0.413 45.481 45.100 -0.054 0.000 0.833 36 G HN 1.811 nan 8.290 nan 0.000 0.498 37 L N 0.568 121.786 121.223 -0.009 0.000 2.500 37 L HA 0.426 4.766 4.340 0.000 0.000 0.272 37 L C 0.874 177.716 176.870 -0.047 0.000 1.149 37 L CA 0.038 54.864 54.840 -0.024 0.000 0.897 37 L CB 0.715 42.768 42.059 -0.010 0.000 1.178 37 L HN 0.445 nan 8.230 nan 0.000 0.473 38 Q N 4.215 123.974 119.800 -0.068 0.000 2.271 38 Q HA 0.473 4.814 4.340 0.000 0.000 0.273 38 Q C -0.565 175.390 176.000 -0.075 0.000 1.051 38 Q CA 0.163 55.913 55.803 -0.087 0.000 0.901 38 Q CB 0.605 29.237 28.738 -0.177 0.000 1.174 38 Q HN 0.901 nan 8.270 nan 0.000 0.385 39 A N 4.106 126.918 122.820 -0.013 0.000 2.312 39 A HA 0.727 5.048 4.320 0.000 0.000 0.310 39 A C -1.609 176.083 177.584 0.181 0.000 1.139 39 A CA -0.677 51.384 52.037 0.040 0.000 0.886 39 A CB 0.954 19.959 19.000 0.008 0.000 1.350 39 A HN 0.777 nan 8.150 nan 0.000 0.479 40 F N 0.013 119.993 119.950 0.050 0.000 2.493 40 F HA 0.605 5.133 4.527 0.000 0.000 0.329 40 F C -1.032 174.784 175.800 0.027 0.000 1.126 40 F CA -0.872 57.198 58.000 0.117 0.000 0.937 40 F CB 1.785 40.851 39.000 0.110 0.000 1.146 40 F HN 0.390 nan 8.300 nan 0.000 0.442 41 L N 9.332 130.261 121.223 -0.489 0.000 2.295 41 L HA 0.635 4.975 4.340 0.000 0.000 0.281 41 L C -2.707 173.791 176.870 -0.620 0.000 1.018 41 L CA -2.240 52.404 54.840 -0.326 0.000 0.841 41 L CB 0.774 42.735 42.059 -0.164 0.000 1.218 41 L HN 0.331 nan 8.230 nan 0.000 0.424 42 P HA 0.200 nan 4.420 nan 0.000 0.286 42 P C 0.231 177.543 177.300 0.020 0.000 1.261 42 P CA -0.302 62.672 63.100 -0.209 0.000 0.821 42 P CB 0.633 32.450 31.700 0.196 0.000 1.013 43 W N 1.163 122.461 121.300 -0.004 0.000 2.304 43 W HA -0.279 4.381 4.660 0.000 0.000 0.315 43 W C 2.369 178.892 176.519 0.006 0.000 1.233 43 W CA 1.234 58.578 57.345 -0.002 0.000 1.261 43 W CB -1.273 28.201 29.460 0.024 0.000 1.150 43 W HN 0.366 nan 8.180 nan 0.000 0.494 44 S N 0.032 115.890 115.700 0.263 0.000 2.461 44 S HA -0.227 4.243 4.470 0.000 0.000 0.246 44 S C 1.314 175.982 174.600 0.114 0.000 1.007 44 S CA 1.609 59.900 58.200 0.150 0.000 0.976 44 S CB -0.324 62.938 63.200 0.103 0.000 0.763 44 S HN 0.273 nan 8.310 nan 0.000 0.508 45 E N 0.434 120.710 120.200 0.127 0.000 2.460 45 E HA 0.300 4.650 4.350 0.000 0.000 0.200 45 E C 0.275 176.925 176.600 0.082 0.000 1.011 45 E CA 0.020 56.471 56.400 0.086 0.000 0.912 45 E CB 0.525 30.267 29.700 0.069 0.000 0.953 45 E HN 0.439 nan 8.360 nan 0.000 0.494 46 V N 1.167 121.154 119.914 0.121 0.000 2.785 46 V HA 0.258 4.378 4.120 0.000 0.000 0.300 46 V C 0.838 176.954 176.094 0.037 0.000 1.062 46 V CA -0.333 62.018 62.300 0.085 0.000 1.029 46 V CB 1.241 33.138 31.823 0.123 0.000 1.024 46 V HN 0.301 nan 8.190 nan 0.000 0.477 54 I N 2.642 123.166 120.570 -0.077 0.000 2.657 54 I HA -0.074 4.096 4.170 0.000 0.000 0.261 54 I C 1.891 177.954 176.117 -0.090 0.000 1.212 54 I CA 1.328 62.573 61.300 -0.092 0.000 1.453 54 I CB -0.027 37.895 38.000 -0.131 0.000 1.092 54 I HN 0.095 nan 8.210 nan 0.000 0.452 55 R N -0.172 120.279 120.500 -0.082 0.000 2.152 55 R HA -0.150 4.190 4.340 0.000 0.000 0.232 55 R C 1.456 177.717 176.300 -0.064 0.000 1.117 55 R CA 1.701 57.757 56.100 -0.073 0.000 0.981 55 R CB -0.392 29.870 30.300 -0.063 0.000 0.870 55 R HN 0.431 nan 8.270 nan 0.000 0.451 56 D N -0.978 119.383 120.400 -0.065 0.000 2.388 56 D HA 0.007 4.647 4.640 0.000 0.000 0.208 56 D C 1.528 177.787 176.300 -0.068 0.000 1.035 56 D CA 0.122 54.081 54.000 -0.068 0.000 0.875 56 D CB 0.661 41.416 40.800 -0.075 0.000 0.984 56 D HN -0.097 nan 8.370 nan 0.000 0.508 57 V N 0.560 120.436 119.914 -0.063 0.000 2.256 57 V HA -0.050 4.070 4.120 0.000 0.000 0.240 57 V C 1.763 177.829 176.094 -0.047 0.000 1.036 57 V CA 0.736 63.002 62.300 -0.057 0.000 1.008 57 V CB -0.418 31.374 31.823 -0.051 0.000 0.648 57 V HN 0.202 nan 8.190 nan 0.000 0.453 58 L N 1.574 122.771 121.223 -0.043 0.000 3.168 58 L HA 0.033 4.374 4.340 0.000 0.000 0.253 58 L C 0.879 177.731 176.870 -0.029 0.000 1.384 58 L CA 0.383 55.210 54.840 -0.022 0.000 1.131 58 L CB -0.739 41.303 42.059 -0.027 0.000 1.552 58 L HN 0.294 nan 8.230 nan 0.000 0.431 59 K N -0.205 120.172 120.400 -0.037 0.000 2.102 59 K HA -0.024 4.296 4.320 0.000 0.000 0.244 59 K C 1.068 177.649 176.600 -0.031 0.000 1.021 59 K CA -0.345 55.919 56.287 -0.039 0.000 0.913 59 K CB 1.317 33.789 32.500 -0.047 0.000 1.062 59 K HN 0.031 nan 8.250 nan 0.000 0.485 60 E N 1.035 121.216 120.200 -0.032 0.000 2.147 60 E HA -0.246 4.105 4.350 0.000 0.000 0.199 60 E C 0.240 176.829 176.600 -0.018 0.000 1.005 60 E CA 1.950 58.333 56.400 -0.028 0.000 0.810 60 E CB 0.136 29.820 29.700 -0.027 0.000 0.736 60 E HN 0.509 nan 8.360 nan 0.000 0.460 61 N N -0.647 118.043 118.700 -0.018 0.000 2.142 61 N HA 0.030 4.770 4.740 0.000 0.000 0.233 61 N C -0.479 175.020 175.510 -0.018 0.000 1.335 61 N CA -0.204 52.840 53.050 -0.010 0.000 0.837 61 N CB 0.388 38.876 38.487 0.001 0.000 1.238 61 N HN 0.069 nan 8.380 nan 0.000 0.501 62 R N 1.854 122.334 120.500 -0.032 0.000 2.817 62 R HA 0.031 4.371 4.340 0.000 0.000 0.264 62 R C -0.407 175.855 176.300 -0.064 0.000 1.009 62 R CA 0.509 56.580 56.100 -0.048 0.000 1.133 62 R CB 0.536 30.800 30.300 -0.059 0.000 1.013 62 R HN -0.164 nan 8.270 nan 0.000 0.453 63 K N 3.560 123.904 120.400 -0.093 0.000 2.389 63 K HA 0.263 4.584 4.320 0.000 0.000 0.261 63 K C -1.006 175.476 176.600 -0.197 0.000 1.014 63 K CA -0.715 55.470 56.287 -0.169 0.000 0.920 63 K CB 1.829 34.186 32.500 -0.239 0.000 1.149 63 K HN 0.365 nan 8.250 nan 0.000 0.444 64 V N 2.314 122.128 119.914 -0.166 0.000 2.881 64 V HA 0.534 4.654 4.120 0.000 0.000 0.316 64 V C 0.215 176.212 176.094 -0.162 0.000 1.070 64 V CA -1.327 60.888 62.300 -0.142 0.000 0.976 64 V CB 1.790 33.560 31.823 -0.088 0.000 1.038 64 V HN 0.725 nan 8.190 nan 0.000 0.446 65 I N 2.726 123.217 120.570 -0.132 0.000 2.428 65 I HA 0.844 5.014 4.170 0.000 0.000 0.296 65 I C -0.458 175.619 176.117 -0.065 0.000 0.985 65 I CA -0.544 60.688 61.300 -0.112 0.000 1.260 65 I CB 1.614 39.559 38.000 -0.091 0.000 1.389 65 I HN 0.671 nan 8.210 nan 0.000 0.484 66 V N 2.808 122.691 119.914 -0.052 0.000 3.114 66 V HA 0.565 4.685 4.120 0.000 0.000 0.308 66 V C -0.730 175.352 176.094 -0.020 0.000 1.168 66 V CA -1.031 61.250 62.300 -0.031 0.000 1.015 66 V CB 1.546 33.350 31.823 -0.032 0.000 1.050 66 V HN 1.015 nan 8.190 nan 0.000 0.433 67 K N 1.480 121.873 120.400 -0.012 0.000 2.118 67 K HA 0.669 4.990 4.320 0.000 0.000 0.264 67 K C -0.714 175.878 176.600 -0.014 0.000 1.000 67 K CA -0.594 55.689 56.287 -0.008 0.000 0.929 67 K CB 1.832 34.331 32.500 -0.001 0.000 1.021 67 K HN 0.713 nan 8.250 nan 0.000 0.463 68 V N 6.783 126.685 119.914 -0.020 0.000 2.162 68 V HA 0.057 4.177 4.120 0.000 0.000 0.255 68 V C 1.460 177.542 176.094 -0.019 0.000 1.304 68 V CA -0.242 62.038 62.300 -0.032 0.000 1.198 68 V CB -0.957 30.830 31.823 -0.061 0.000 1.333 68 V HN 0.839 nan 8.190 nan 0.000 0.493 69 I N 1.409 121.976 120.570 -0.005 0.000 2.720 69 I HA -0.295 3.876 4.170 0.000 0.000 0.208 69 I C 1.317 177.430 176.117 -0.006 0.000 0.908 69 I CA 1.880 63.182 61.300 0.002 0.000 1.222 69 I CB -0.161 37.850 38.000 0.018 0.000 0.933 69 I HN 0.478 nan 8.210 nan 0.000 0.360 70 R N -0.401 120.095 120.500 -0.007 0.000 2.750 70 R HA 0.687 5.028 4.340 0.000 0.000 0.281 70 R C -1.425 174.858 176.300 -0.027 0.000 0.972 70 R CA -0.747 55.343 56.100 -0.016 0.000 0.912 70 R CB 2.743 33.035 30.300 -0.014 0.000 1.187 70 R HN -0.046 nan 8.270 nan 0.000 0.464 71 V N 1.536 121.431 119.914 -0.033 0.000 2.443 71 V HA 0.127 4.247 4.120 0.000 0.000 0.293 71 V C -0.937 175.135 176.094 -0.037 0.000 1.021 71 V CA -0.673 61.601 62.300 -0.043 0.000 0.848 71 V CB 1.744 33.536 31.823 -0.052 0.000 0.998 71 V HN 0.673 nan 8.190 nan 0.000 0.424 72 D N 3.842 124.218 120.400 -0.040 0.000 2.499 72 D HA 0.190 4.830 4.640 0.000 0.000 0.225 72 D C 1.322 177.602 176.300 -0.034 0.000 1.124 72 D CA -0.319 53.659 54.000 -0.036 0.000 0.938 72 D CB 0.541 41.316 40.800 -0.041 0.000 1.014 72 D HN 0.448 nan 8.370 nan 0.000 0.517 73 R N 2.894 123.377 120.500 -0.028 0.000 2.211 73 R HA -0.170 4.170 4.340 0.000 0.000 0.240 73 R C 1.774 178.062 176.300 -0.020 0.000 1.144 73 R CA 1.033 57.120 56.100 -0.022 0.000 0.992 73 R CB 0.133 30.424 30.300 -0.016 0.000 0.869 73 R HN 0.363 nan 8.270 nan 0.000 0.462 74 R N 0.170 120.657 120.500 -0.023 0.000 2.057 74 R HA -0.038 4.302 4.340 0.000 0.000 0.229 74 R C 1.492 177.777 176.300 -0.025 0.000 1.136 74 R CA 1.151 57.238 56.100 -0.022 0.000 0.952 74 R CB 0.109 30.395 30.300 -0.022 0.000 0.848 74 R HN -0.033 nan 8.270 nan 0.000 0.430 75 K N -0.481 119.899 120.400 -0.032 0.000 2.426 75 K HA 0.103 4.423 4.320 0.000 0.000 0.193 75 K C 0.617 177.193 176.600 -0.040 0.000 1.028 75 K CA 0.805 57.069 56.287 -0.038 0.000 1.047 75 K CB 0.573 33.045 32.500 -0.047 0.000 0.821 75 K HN 0.517 nan 8.250 nan 0.000 0.513 76 G N 2.818 111.596 108.800 -0.036 0.000 2.249 76 G HA2 -0.288 3.673 3.960 0.000 0.000 0.273 76 G HA3 -0.288 3.673 3.960 0.000 0.000 0.273 76 G C 0.254 175.125 174.900 -0.048 0.000 1.036 76 G CA 1.075 46.154 45.100 -0.036 0.000 0.824 76 G HN 0.410 nan 8.290 nan 0.000 0.504 77 T N -3.404 111.118 114.554 -0.054 0.000 2.950 77 T HA 0.814 5.164 4.350 0.000 0.000 0.288 77 T C -0.369 174.299 174.700 -0.054 0.000 1.035 77 T CA -0.610 61.453 62.100 -0.061 0.000 1.028 77 T CB 3.271 72.097 68.868 -0.070 0.000 1.109 77 T HN 0.873 nan 8.240 nan 0.000 0.514 78 V N 1.097 120.985 119.914 -0.044 0.000 2.888 78 V HA 0.515 4.636 4.120 0.000 0.000 0.309 78 V C -1.493 174.615 176.094 0.024 0.000 1.114 78 V CA -0.929 61.351 62.300 -0.033 0.000 0.940 78 V CB 2.378 34.156 31.823 -0.074 0.000 1.021 78 V HN 1.030 nan 8.190 nan 0.000 0.426 79 D N 2.332 122.753 120.400 0.035 0.000 2.498 79 D HA 0.666 5.306 4.640 0.000 0.000 0.247 79 D C -0.452 175.877 176.300 0.048 0.000 1.070 79 D CA -0.101 53.958 54.000 0.099 0.000 0.842 79 D CB 2.488 43.359 40.800 0.118 0.000 1.361 79 D HN 0.522 nan 8.370 nan 0.000 0.484 80 V N -1.133 118.809 119.914 0.046 0.000 3.113 80 V HA 0.926 5.046 4.120 0.000 0.000 0.316 80 V C -0.329 175.775 176.094 0.017 0.000 1.125 80 V CA -0.733 61.574 62.300 0.013 0.000 1.026 80 V CB 1.983 33.799 31.823 -0.011 0.000 1.080 80 V HN 0.499 nan 8.190 nan 0.000 0.444 81 S N 0.536 116.241 115.700 0.009 0.000 2.549 81 S HA 0.675 5.145 4.470 0.000 0.000 0.280 81 S C -0.269 174.334 174.600 0.004 0.000 1.109 81 S CA -0.540 57.668 58.200 0.014 0.000 0.905 81 S CB 1.674 64.887 63.200 0.022 0.000 1.081 81 S HN 1.201 nan 8.310 nan 0.000 0.477 82 L N 2.834 124.062 121.223 0.007 0.000 2.693 82 L HA 0.599 4.939 4.340 0.000 0.000 0.235 82 L C 1.869 178.739 176.870 0.001 0.000 1.127 82 L CA -0.012 54.827 54.840 -0.003 0.000 0.914 82 L CB -0.479 41.575 42.059 -0.008 0.000 1.193 82 L HN 0.587 nan 8.230 nan 0.000 0.502 83 K N 1.225 121.631 120.400 0.010 0.000 2.202 83 K HA 0.044 4.364 4.320 0.000 0.000 0.201 83 K C 1.450 178.054 176.600 0.007 0.000 1.051 83 K CA 0.706 56.998 56.287 0.009 0.000 0.977 83 K CB 0.310 32.820 32.500 0.018 0.000 0.792 83 K HN 0.178 nan 8.250 nan 0.000 0.469 84 K N 1.176 121.581 120.400 0.008 0.000 2.362 84 K HA 0.034 4.354 4.320 0.000 0.000 0.200 84 K C 0.642 177.245 176.600 0.004 0.000 1.046 84 K CA 0.166 56.457 56.287 0.007 0.000 0.952 84 K CB -0.315 32.189 32.500 0.008 0.000 0.753 84 K HN -0.026 nan 8.250 nan 0.000 0.466 85 V N 3.427 123.342 119.914 0.002 0.000 2.485 85 V HA -0.029 4.091 4.120 0.000 0.000 0.287 85 V C 0.591 176.686 176.094 0.002 0.000 1.022 85 V CA 0.277 62.577 62.300 0.000 0.000 1.067 85 V CB 0.375 32.194 31.823 -0.006 0.000 0.967 85 V HN 0.187 nan 8.190 nan 0.000 0.479 86 T N 4.093 118.650 114.554 0.005 0.000 2.860 86 T HA 0.057 4.407 4.350 0.000 0.000 0.299 86 T C 1.137 175.841 174.700 0.007 0.000 1.045 86 T CA -0.382 61.722 62.100 0.006 0.000 1.071 86 T CB 0.579 69.453 68.868 0.008 0.000 0.985 86 T HN 0.721 nan 8.240 nan 0.000 0.537 87 D N 1.013 121.417 120.400 0.007 0.000 2.263 87 D HA -0.103 4.537 4.640 0.000 0.000 0.208 87 D C 1.312 177.619 176.300 0.012 0.000 0.971 87 D CA 1.031 55.035 54.000 0.008 0.000 0.867 87 D CB 0.164 40.968 40.800 0.007 0.000 0.929 87 D HN 0.505 nan 8.370 nan 0.000 0.492 88 D N 1.115 121.522 120.400 0.013 0.000 2.106 88 D HA -0.091 4.549 4.640 0.000 0.000 0.203 88 D C 1.856 178.169 176.300 0.021 0.000 0.977 88 D CA 0.656 54.667 54.000 0.017 0.000 0.844 88 D CB -0.253 40.556 40.800 0.016 0.000 1.002 88 D HN 0.338 nan 8.370 nan 0.000 0.461 89 E N 0.583 120.794 120.200 0.019 0.000 2.267 89 E HA -0.175 4.175 4.350 0.000 0.000 0.197 89 E C 2.021 178.635 176.600 0.023 0.000 0.998 89 E CA 0.470 56.884 56.400 0.023 0.000 0.830 89 E CB -0.043 29.668 29.700 0.018 0.000 0.751 89 E HN 0.104 nan 8.360 nan 0.000 0.491 90 R N 0.699 121.209 120.500 0.017 0.000 2.240 90 R HA 0.017 4.357 4.340 0.000 0.000 0.203 90 R C 1.844 178.159 176.300 0.025 0.000 1.011 90 R CA 0.605 56.713 56.100 0.013 0.000 1.007 90 R CB 0.268 30.570 30.300 0.004 0.000 0.911 90 R HN 0.046 nan 8.270 nan 0.000 0.468 91 R N -0.675 119.844 120.500 0.032 0.000 2.102 91 R HA 0.138 4.478 4.340 0.000 0.000 0.208 91 R C 1.974 178.307 176.300 0.055 0.000 1.131 91 R CA 0.556 56.682 56.100 0.043 0.000 1.054 91 R CB -0.007 30.314 30.300 0.036 0.000 0.954 91 R HN 0.007 nan 8.270 nan 0.000 0.465 92 K N 1.263 121.692 120.400 0.049 0.000 2.002 92 K HA -0.110 4.210 4.320 0.000 0.000 0.209 92 K C 1.533 178.177 176.600 0.072 0.000 1.048 92 K CA 1.390 57.711 56.287 0.056 0.000 0.930 92 K CB -0.024 32.502 32.500 0.045 0.000 0.714 92 K HN -0.145 nan 8.250 nan 0.000 0.438 93 K N 0.966 121.408 120.400 0.069 0.000 2.611 93 K HA -0.011 4.309 4.320 0.000 0.000 0.193 93 K C 1.101 177.768 176.600 0.111 0.000 1.026 93 K CA 0.323 56.662 56.287 0.086 0.000 1.063 93 K CB -0.090 32.449 32.500 0.066 0.000 0.839 93 K HN 0.182 nan 8.250 nan 0.000 0.505 94 N N -0.238 118.530 118.700 0.114 0.000 2.510 94 N HA 0.062 4.802 4.740 0.000 0.000 0.186 94 N C 1.323 176.958 175.510 0.208 0.000 1.051 94 N CA 0.316 53.457 53.050 0.152 0.000 0.877 94 N CB 0.309 38.856 38.487 0.100 0.000 1.183 94 N HN 0.119 nan 8.380 nan 0.000 0.443 95 L N 1.401 122.710 121.223 0.144 0.000 2.083 95 L HA -0.099 4.242 4.340 0.000 0.000 0.209 95 L C 2.350 179.303 176.870 0.138 0.000 1.083 95 L CA 1.023 55.938 54.840 0.125 0.000 0.752 95 L CB -0.319 41.791 42.059 0.086 0.000 0.899 95 L HN 0.215 nan 8.230 nan 0.000 0.433 96 Q N -0.980 118.914 119.800 0.155 0.000 2.234 96 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 96 Q C 1.953 178.086 176.000 0.222 0.000 0.980 96 Q CA 1.786 57.687 55.803 0.163 0.000 0.869 96 Q CB -0.229 28.611 28.738 0.170 0.000 0.912 96 Q HN 0.650 nan 8.270 nan 0.000 0.436 97 W N 1.844 123.177 121.300 0.056 0.000 2.352 97 W HA -0.233 4.427 4.660 0.000 0.000 0.322 97 W C 1.615 178.169 176.519 0.059 0.000 1.208 97 W CA 1.225 58.603 57.345 0.056 0.000 1.286 97 W CB -0.065 29.423 29.460 0.046 0.000 1.167 97 W HN 0.015 nan 8.180 nan 0.000 0.469 98 K N 0.369 120.703 120.400 -0.110 0.000 2.089 98 K HA -0.246 4.074 4.320 0.000 0.000 0.210 98 K C 2.086 178.570 176.600 -0.194 0.000 1.048 98 K CA 2.018 58.165 56.287 -0.234 0.000 0.926 98 K CB -0.290 32.180 32.500 -0.051 0.000 0.714 98 K HN 0.156 nan 8.250 nan 0.000 0.448 99 K N 0.505 120.858 120.400 -0.079 0.000 2.001 99 K HA -0.126 4.194 4.320 0.000 0.000 0.208 99 K C 2.071 178.625 176.600 -0.076 0.000 1.048 99 K CA 1.158 57.415 56.287 -0.050 0.000 0.932 99 K CB -0.199 32.308 32.500 0.011 0.000 0.715 99 K HN 0.040 nan 8.250 nan 0.000 0.437 100 I N 1.370 121.911 120.570 -0.049 0.000 2.916 100 I HA -0.205 3.965 4.170 0.000 0.000 0.267 100 I C 1.992 177.993 176.117 -0.193 0.000 1.263 100 I CA 1.242 62.540 61.300 -0.003 0.000 1.471 100 I CB -0.018 38.072 38.000 0.150 0.000 1.089 100 I HN 0.182 nan 8.210 nan 0.000 0.468 101 Q N -0.408 119.111 119.800 -0.468 0.000 2.384 101 Q HA -0.029 4.312 4.340 0.000 0.000 0.207 101 Q C 2.155 177.985 176.000 -0.283 0.000 0.904 101 Q CA 0.071 55.504 55.803 -0.616 0.000 0.933 101 Q CB 0.222 28.304 28.738 -1.093 0.000 1.077 101 Q HN 0.479 nan 8.270 nan 0.000 0.522 102 R N -0.123 120.264 120.500 -0.189 0.000 2.075 102 R HA 0.075 4.415 4.340 0.000 0.000 0.220 102 R C 2.214 178.449 176.300 -0.108 0.000 1.118 102 R CA 0.220 56.259 56.100 -0.102 0.000 0.986 102 R CB -0.073 30.183 30.300 -0.075 0.000 0.884 102 R HN 0.277 nan 8.270 nan 0.000 0.439 103 L N 1.243 122.393 121.223 -0.123 0.000 2.043 103 L HA -0.261 4.079 4.340 0.000 0.000 0.212 103 L C 1.777 178.543 176.870 -0.174 0.000 1.075 103 L CA 2.039 56.760 54.840 -0.200 0.000 0.752 103 L CB -0.444 41.483 42.059 -0.220 0.000 0.891 103 L HN 0.328 nan 8.230 nan 0.000 0.432 104 D N -0.069 120.334 120.400 0.005 0.000 2.106 104 D HA -0.247 4.393 4.640 0.000 0.000 0.194 104 D C 2.108 178.408 176.300 0.002 0.000 0.988 104 D CA 1.703 55.778 54.000 0.125 0.000 0.845 104 D CB 0.030 40.886 40.800 0.093 0.000 0.990 104 D HN 0.054 nan 8.370 nan 0.000 0.448 105 K N -0.265 120.110 120.400 -0.041 0.000 2.144 105 K HA -0.202 4.118 4.320 0.000 0.000 0.209 105 K C 2.285 178.766 176.600 -0.199 0.000 1.047 105 K CA 1.155 57.394 56.287 -0.080 0.000 0.927 105 K CB -0.276 32.209 32.500 -0.024 0.000 0.716 105 K HN 0.364 nan 8.250 nan 0.000 0.454 106 I N 0.959 121.395 120.570 -0.223 0.000 2.090 106 I HA -0.314 3.857 4.170 0.000 0.000 0.236 106 I C 2.301 178.297 176.117 -0.201 0.000 1.064 106 I CA 1.306 62.450 61.300 -0.259 0.000 1.324 106 I CB -0.385 37.478 38.000 -0.229 0.000 1.044 106 I HN 0.126 nan 8.210 nan 0.000 0.399 107 L N 0.317 121.397 121.223 -0.237 0.000 2.042 107 L HA -0.248 4.092 4.340 0.000 0.000 0.210 107 L C 2.623 179.447 176.870 -0.076 0.000 1.076 107 L CA 1.503 56.195 54.840 -0.247 0.000 0.749 107 L CB -0.869 40.903 42.059 -0.479 0.000 0.893 107 L HN 0.400 nan 8.230 nan 0.000 0.432 108 E N 0.651 120.842 120.200 -0.014 0.000 2.267 108 E HA -0.203 4.147 4.350 0.000 0.000 0.197 108 E C 2.119 178.728 176.600 0.014 0.000 0.998 108 E CA 1.005 57.428 56.400 0.039 0.000 0.830 108 E CB 0.155 29.886 29.700 0.053 0.000 0.751 108 E HN 0.556 nan 8.360 nan 0.000 0.491 109 L N -0.599 120.603 121.223 -0.036 0.000 2.286 109 L HA -0.034 4.307 4.340 0.000 0.000 0.203 109 L C 2.470 179.343 176.870 0.006 0.000 1.068 109 L CA 0.148 54.967 54.840 -0.034 0.000 0.811 109 L CB -0.091 41.898 42.059 -0.116 0.000 0.989 109 L HN -0.030 nan 8.230 nan 0.000 0.467 110 V N 0.361 120.285 119.914 0.017 0.000 2.287 110 V HA -0.294 3.826 4.120 0.000 0.000 0.248 110 V C 2.764 178.981 176.094 0.206 0.000 1.053 110 V CA 2.267 64.634 62.300 0.112 0.000 1.027 110 V CB -0.701 31.221 31.823 0.167 0.000 0.646 110 V HN 0.613 nan 8.190 nan 0.000 0.447 111 S N -0.381 115.469 115.700 0.250 0.000 2.356 111 S HA -0.339 4.132 4.470 0.000 0.000 0.223 111 S C 2.019 176.697 174.600 0.129 0.000 1.032 111 S CA 1.822 60.190 58.200 0.280 0.000 1.005 111 S CB -0.641 62.696 63.200 0.228 0.000 0.867 111 S HN 0.619 nan 8.310 nan 0.000 0.449 112 Q N 0.800 120.652 119.800 0.087 0.000 2.197 112 Q HA -0.149 4.191 4.340 0.000 0.000 0.207 112 Q C 1.929 177.951 176.000 0.037 0.000 0.984 112 Q CA 1.370 57.206 55.803 0.055 0.000 0.869 112 Q CB -0.006 28.758 28.738 0.043 0.000 0.906 112 Q HN 0.424 nan 8.270 nan 0.000 0.426 113 K N 0.101 120.522 120.400 0.035 0.000 2.044 113 K HA -0.020 4.301 4.320 0.000 0.000 0.204 113 K C 1.639 178.231 176.600 -0.014 0.000 1.049 113 K CA 0.733 57.026 56.287 0.011 0.000 0.945 113 K CB -0.141 32.365 32.500 0.009 0.000 0.724 113 K HN 0.288 nan 8.250 nan 0.000 0.440 114 L N 2.350 123.557 121.223 -0.026 0.000 2.747 114 L HA 0.056 4.397 4.340 0.000 0.000 0.248 114 L C 0.032 176.860 176.870 -0.070 0.000 1.191 114 L CA -0.029 54.749 54.840 -0.103 0.000 1.003 114 L CB -0.618 41.285 42.059 -0.259 0.000 1.235 114 L HN 0.096 nan 8.230 nan 0.000 0.426 115 K N 0.423 120.810 120.400 -0.022 0.000 3.139 115 K HA -0.213 4.107 4.320 0.000 0.000 0.261 115 K C 0.190 176.791 176.600 0.002 0.000 0.895 115 K CA 0.787 57.071 56.287 -0.006 0.000 0.664 115 K CB -1.439 31.051 32.500 -0.017 0.000 1.388 115 K HN 0.469 nan 8.250 nan 0.000 0.472 116 L N -1.075 120.167 121.223 0.030 0.000 2.836 116 L HA 0.361 4.701 4.340 0.000 0.000 0.216 116 L C 0.959 177.887 176.870 0.098 0.000 1.861 116 L CA -0.623 54.256 54.840 0.065 0.000 2.145 116 L CB 0.771 42.893 42.059 0.105 0.000 2.671 116 L HN 0.225 nan 8.230 nan 0.000 0.594 117 S N -2.241 113.540 115.700 0.134 0.000 2.570 117 S HA 0.311 4.782 4.470 0.000 0.000 0.286 117 S C 0.081 174.728 174.600 0.078 0.000 1.099 117 S CA -0.720 57.529 58.200 0.082 0.000 0.913 117 S CB 1.871 65.083 63.200 0.020 0.000 1.085 117 S HN 0.550 nan 8.310 nan 0.000 0.480 118 E N 1.035 121.272 120.200 0.062 0.000 2.150 118 E HA -0.109 4.242 4.350 0.000 0.000 0.193 118 E C 1.607 178.173 176.600 -0.058 0.000 0.985 118 E CA 0.727 57.190 56.400 0.105 0.000 0.814 118 E CB -0.087 29.789 29.700 0.293 0.000 0.752 118 E HN 0.717 nan 8.360 nan 0.000 0.466 119 K N 0.928 121.045 120.400 -0.472 0.000 2.148 119 K HA -0.169 4.151 4.320 0.000 0.000 0.204 119 K C 1.367 177.796 176.600 -0.285 0.000 1.050 119 K CA 1.285 57.088 56.287 -0.807 0.000 0.942 119 K CB 0.193 32.063 32.500 -1.049 0.000 0.724 119 K HN -0.012 nan 8.250 nan 0.000 0.446 120 D N 0.111 120.433 120.400 -0.131 0.000 2.183 120 D HA -0.063 4.577 4.640 0.000 0.000 0.203 120 D C 1.611 177.844 176.300 -0.112 0.000 0.969 120 D CA 1.011 55.020 54.000 0.016 0.000 0.842 120 D CB 0.108 41.017 40.800 0.182 0.000 0.957 120 D HN 0.316 nan 8.370 nan 0.000 0.484 121 A N -0.608 122.038 122.820 -0.289 0.000 2.066 121 A HA -0.091 4.229 4.320 0.000 0.000 0.218 121 A C 1.712 178.835 177.584 -0.769 0.000 1.157 121 A CA 0.504 52.019 52.037 -0.871 0.000 0.670 121 A CB -0.674 17.959 19.000 -0.612 0.000 0.804 121 A HN 0.230 nan 8.150 nan 0.000 0.453 122 W N -0.819 120.146 121.300 -0.558 0.000 3.114 122 W HA 0.249 4.910 4.660 0.000 0.000 0.279 122 W C 2.056 178.080 176.519 -0.825 0.000 1.277 122 W CA 0.591 57.516 57.345 -0.700 0.000 1.630 122 W CB 0.465 29.527 29.460 -0.664 0.000 1.087 122 W HN 0.412 nan 8.180 nan 0.000 0.637 123 E N -0.487 119.568 120.200 -0.242 0.000 2.307 123 E HA -0.086 4.264 4.350 0.000 0.000 0.195 123 E C 1.750 178.415 176.600 0.108 0.000 0.975 123 E CA 0.724 57.180 56.400 0.093 0.000 0.878 123 E CB 0.361 30.172 29.700 0.185 0.000 0.845 123 E HN 0.336 nan 8.360 nan 0.000 0.488 124 Q N -0.553 119.198 119.800 -0.081 0.000 2.287 124 Q HA 0.024 4.364 4.340 0.000 0.000 0.201 124 Q C 2.048 177.942 176.000 -0.177 0.000 0.946 124 Q CA 0.560 56.334 55.803 -0.049 0.000 0.868 124 Q CB 0.552 29.330 28.738 0.068 0.000 0.967 124 Q HN 0.063 nan 8.270 nan 0.000 0.516 125 V N 1.268 120.891 119.914 -0.485 0.000 2.283 125 V HA -0.178 3.942 4.120 0.000 0.000 0.222 125 V C 2.214 178.108 176.094 -0.334 0.000 1.035 125 V CA 1.799 63.810 62.300 -0.482 0.000 1.028 125 V CB -1.128 30.230 31.823 -0.775 0.000 0.659 125 V HN 0.407 nan 8.190 nan 0.000 0.468 126 A N -1.122 121.383 122.820 -0.525 0.000 1.903 126 A HA -0.312 4.009 4.320 0.000 0.000 0.219 126 A C 2.044 179.651 177.584 0.038 0.000 1.191 126 A CA 2.574 54.344 52.037 -0.446 0.000 0.638 126 A CB -1.200 17.160 19.000 -1.067 0.000 0.823 126 A HN 0.746 nan 8.150 nan 0.000 0.451 127 W N -0.516 120.751 121.300 -0.055 0.000 2.363 127 W HA -0.131 4.529 4.660 0.000 0.000 0.296 127 W C 2.457 178.967 176.519 -0.016 0.000 1.212 127 W CA 1.109 58.463 57.345 0.016 0.000 1.260 127 W CB 0.003 29.487 29.460 0.039 0.000 1.131 127 W HN 0.305 nan 8.180 nan 0.000 0.530 128 K N 0.155 120.682 120.400 0.211 0.000 2.116 128 K HA -0.069 4.251 4.320 0.000 0.000 0.203 128 K C 1.756 178.388 176.600 0.054 0.000 1.052 128 K CA 0.804 57.150 56.287 0.098 0.000 0.952 128 K CB -0.507 32.026 32.500 0.055 0.000 0.729 128 K HN 0.183 nan 8.250 nan 0.000 0.446 129 L N 1.084 122.324 121.223 0.028 0.000 2.450 129 L HA -0.157 4.183 4.340 0.000 0.000 0.224 129 L C 2.190 179.088 176.870 0.047 0.000 1.149 129 L CA 0.746 55.589 54.840 0.005 0.000 0.816 129 L CB -0.206 41.827 42.059 -0.042 0.000 0.932 129 L HN 0.199 nan 8.230 nan 0.000 0.449 130 E N 0.450 120.716 120.200 0.110 0.000 2.152 130 E HA -0.154 4.196 4.350 0.000 0.000 0.192 130 E C 2.159 178.817 176.600 0.096 0.000 0.983 130 E CA 1.193 57.680 56.400 0.144 0.000 0.818 130 E CB 0.055 29.893 29.700 0.230 0.000 0.758 130 E HN 0.382 nan 8.360 nan 0.000 0.467 131 A N 1.162 124.010 122.820 0.045 0.000 1.858 131 A HA -0.161 4.160 4.320 0.000 0.000 0.216 131 A C 1.453 178.967 177.584 -0.115 0.000 1.190 131 A CA 1.226 53.255 52.037 -0.014 0.000 0.617 131 A CB -0.574 18.404 19.000 -0.036 0.000 0.827 131 A HN 0.160 nan 8.150 nan 0.000 0.443 132 K N 1.305 121.641 120.400 -0.107 0.000 2.163 132 K HA 0.006 4.326 4.320 0.000 0.000 0.267 132 K C -1.223 175.346 176.600 -0.051 0.000 1.098 132 K CA -0.377 55.810 56.287 -0.167 0.000 1.062 132 K CB -0.492 31.960 32.500 -0.081 0.000 1.033 132 K HN 0.353 nan 8.250 nan 0.000 0.396 133 Y N 1.723 122.035 120.300 0.019 0.000 2.822 133 Y HA -0.074 4.476 4.550 0.000 0.000 0.389 133 Y C 1.239 177.154 175.900 0.024 0.000 1.228 133 Y CA 1.457 59.571 58.100 0.022 0.000 1.621 133 Y CB -0.768 37.703 38.460 0.018 0.000 1.100 133 Y HN 0.786 nan 8.280 nan 0.000 0.527 134 G N 2.501 111.416 108.800 0.192 0.000 2.306 134 G HA2 0.027 3.987 3.960 0.000 0.000 0.340 134 G HA3 0.027 3.987 3.960 0.000 0.000 0.340 134 G C -1.411 173.544 174.900 0.091 0.000 1.630 134 G CA -1.141 44.031 45.100 0.120 0.000 0.937 134 G HN 0.549 nan 8.290 nan 0.000 0.693 135 D N 3.092 123.538 120.400 0.076 0.000 2.554 135 D HA 0.057 4.698 4.640 0.000 0.000 0.251 135 D C -1.456 174.860 176.300 0.027 0.000 1.213 135 D CA -0.380 53.658 54.000 0.064 0.000 0.900 135 D CB 1.360 42.190 40.800 0.049 0.000 1.135 135 D HN 0.065 nan 8.370 nan 0.000 0.522 136 P HA -0.191 nan 4.420 nan 0.000 0.219 136 P C 1.493 178.747 177.300 -0.077 0.000 1.144 136 P CA 0.473 63.544 63.100 -0.048 0.000 0.806 136 P CB 0.137 31.770 31.700 -0.110 0.000 0.771 137 I N -1.563 118.965 120.570 -0.070 0.000 2.614 137 I HA -0.144 4.026 4.170 0.000 0.000 0.258 137 I C 1.522 177.617 176.117 -0.038 0.000 1.189 137 I CA 1.879 63.136 61.300 -0.071 0.000 1.462 137 I CB -0.745 37.218 38.000 -0.062 0.000 1.092 137 I HN -0.122 nan 8.210 nan 0.000 0.442 138 T N -0.004 114.541 114.554 -0.016 0.000 3.044 138 T HA 0.204 4.554 4.350 0.000 0.000 0.255 138 T C 1.824 176.521 174.700 -0.004 0.000 1.073 138 T CA 0.770 62.868 62.100 -0.003 0.000 1.125 138 T CB -0.066 68.811 68.868 0.015 0.000 0.908 138 T HN 0.410 nan 8.240 nan 0.000 0.480 139 A N 0.953 123.767 122.820 -0.009 0.000 2.119 139 A HA 0.166 4.486 4.320 0.000 0.000 0.217 139 A C 2.056 179.627 177.584 -0.022 0.000 1.153 139 A CA 0.747 52.778 52.037 -0.011 0.000 0.692 139 A CB -0.588 18.404 19.000 -0.012 0.000 0.799 139 A HN 0.517 nan 8.150 nan 0.000 0.458 140 I N -1.168 119.381 120.570 -0.035 0.000 2.584 140 I HA -0.103 4.067 4.170 0.000 0.000 0.255 140 I C 2.337 178.440 176.117 -0.024 0.000 1.145 140 I CA 1.046 62.322 61.300 -0.039 0.000 1.462 140 I CB -0.154 37.808 38.000 -0.063 0.000 1.102 140 I HN 0.313 nan 8.210 nan 0.000 0.433 141 E N 2.072 122.261 120.200 -0.019 0.000 2.097 141 E HA -0.255 4.095 4.350 0.000 0.000 0.196 141 E C 2.002 178.599 176.600 -0.005 0.000 1.000 141 E CA 1.798 58.192 56.400 -0.009 0.000 0.804 141 E CB -0.002 29.695 29.700 -0.004 0.000 0.740 141 E HN 0.338 nan 8.360 nan 0.000 0.454 142 K N -0.307 120.090 120.400 -0.005 0.000 2.062 142 K HA 0.023 4.343 4.320 0.000 0.000 0.205 142 K C 2.211 178.809 176.600 -0.004 0.000 1.051 142 K CA 0.830 57.115 56.287 -0.002 0.000 0.941 142 K CB -0.204 32.296 32.500 -0.000 0.000 0.719 142 K HN 0.171 nan 8.250 nan 0.000 0.440 143 A N 1.858 124.673 122.820 -0.008 0.000 1.849 143 A HA -0.212 4.109 4.320 0.000 0.000 0.217 143 A C 2.510 180.092 177.584 -0.005 0.000 1.202 143 A CA 2.535 54.568 52.037 -0.007 0.000 0.629 143 A CB -1.290 17.703 19.000 -0.011 0.000 0.834 143 A HN 0.152 nan 8.150 nan 0.000 0.447 144 V N -1.476 118.435 119.914 -0.005 0.000 2.282 144 V HA -0.337 3.784 4.120 0.000 0.000 0.249 144 V C 2.180 178.274 176.094 -0.001 0.000 1.057 144 V CA 2.524 64.822 62.300 -0.002 0.000 1.032 144 V CB -1.169 30.654 31.823 -0.001 0.000 0.645 144 V HN 0.540 nan 8.190 nan 0.000 0.447 145 K N 0.141 120.541 120.400 -0.001 0.000 2.001 145 K HA -0.100 4.220 4.320 0.000 0.000 0.208 145 K C 2.153 178.753 176.600 -0.001 0.000 1.048 145 K CA 1.923 58.210 56.287 -0.001 0.000 0.932 145 K CB -0.151 32.349 32.500 -0.000 0.000 0.715 145 K HN 0.663 nan 8.250 nan 0.000 0.437 146 E N -0.568 119.632 120.200 -0.001 0.000 2.016 146 E HA 0.092 4.442 4.350 0.000 0.000 0.200 146 E C 0.607 177.206 176.600 -0.001 0.000 0.949 146 E CA 0.486 56.885 56.400 -0.001 0.000 0.879 146 E CB 0.152 29.852 29.700 -0.001 0.000 0.846 146 E HN 0.277 nan 8.360 nan 0.000 0.507 147 G N -0.024 108.775 108.800 -0.002 0.000 2.632 147 G HA2 0.146 4.106 3.960 0.000 0.000 0.292 147 G HA3 0.146 4.106 3.960 0.000 0.000 0.292 147 G C -0.904 173.995 174.900 -0.002 0.000 1.465 147 G CA -0.452 44.648 45.100 -0.002 0.000 0.824 147 G HN 0.327 nan 8.290 nan 0.000 0.509 148 E N 0.209 120.409 120.200 -0.000 0.000 2.445 148 E HA -0.040 4.311 4.350 0.000 0.000 0.204 148 E C 1.314 177.915 176.600 0.002 0.000 1.194 148 E CA 0.382 56.783 56.400 0.002 0.000 0.950 148 E CB 0.272 29.974 29.700 0.004 0.000 0.976 148 E HN 0.275 nan 8.360 nan 0.000 0.519 149 K N 1.085 121.485 120.400 -0.001 0.000 2.314 149 K HA 0.049 4.369 4.320 0.000 0.000 0.198 149 K C 1.556 178.154 176.600 -0.003 0.000 1.045 149 K CA 0.265 56.551 56.287 -0.001 0.000 0.988 149 K CB 0.080 32.578 32.500 -0.002 0.000 0.783 149 K HN 0.354 nan 8.250 nan 0.000 0.484 150 I N 1.032 121.599 120.570 -0.004 0.000 2.353 150 I HA -0.259 3.911 4.170 0.000 0.000 0.248 150 I C 2.062 178.173 176.117 -0.009 0.000 1.119 150 I CA 0.836 62.131 61.300 -0.008 0.000 1.417 150 I CB -0.188 37.807 38.000 -0.008 0.000 1.078 150 I HN 0.002 nan 8.210 nan 0.000 0.421 151 L N 0.416 121.636 121.223 -0.005 0.000 2.049 151 L HA -0.099 4.241 4.340 0.000 0.000 0.203 151 L C 2.551 179.424 176.870 0.006 0.000 1.074 151 L CA 1.224 56.063 54.840 -0.002 0.000 0.749 151 L CB -0.622 41.441 42.059 0.006 0.000 0.907 151 L HN 0.111 nan 8.230 nan 0.000 0.439 152 I N 0.662 121.239 120.570 0.011 0.000 2.248 152 I HA -0.319 3.851 4.170 0.000 0.000 0.248 152 I C 1.978 178.098 176.117 0.006 0.000 1.107 152 I CA 1.275 62.584 61.300 0.013 0.000 1.373 152 I CB -0.476 37.530 38.000 0.010 0.000 1.055 152 I HN 0.306 nan 8.210 nan 0.000 0.418 153 D N 0.947 121.346 120.400 -0.002 0.000 2.219 153 D HA -0.103 4.538 4.640 0.000 0.000 0.205 153 D C 2.196 178.488 176.300 -0.014 0.000 0.970 153 D CA 1.327 55.321 54.000 -0.009 0.000 0.851 153 D CB -0.107 40.684 40.800 -0.015 0.000 0.943 153 D HN 0.379 nan 8.370 nan 0.000 0.488 154 A N -0.212 122.601 122.820 -0.011 0.000 2.066 154 A HA 0.321 4.642 4.320 0.000 0.000 0.218 154 A C 1.863 179.447 177.584 -0.000 0.000 1.157 154 A CA 1.453 53.481 52.037 -0.014 0.000 0.670 154 A CB -0.189 18.802 19.000 -0.016 0.000 0.804 154 A HN 0.286 nan 8.150 nan 0.000 0.453 155 G N -1.814 106.993 108.800 0.011 0.000 2.134 155 G HA2 -0.157 3.803 3.960 0.000 0.000 0.209 155 G HA3 -0.157 3.803 3.960 0.000 0.000 0.209 155 G C 0.077 175.004 174.900 0.046 0.000 0.993 155 G CA -0.050 45.065 45.100 0.025 0.000 0.669 155 G HN 0.817 nan 8.290 nan 0.000 0.519 156 V N 2.010 121.952 119.914 0.046 0.000 2.377 156 V HA 0.229 4.349 4.120 0.000 0.000 0.254 156 V C -1.176 175.013 176.094 0.159 0.000 1.060 156 V CA -0.879 61.467 62.300 0.077 0.000 1.068 156 V CB 0.278 32.127 31.823 0.043 0.000 1.113 156 V HN 0.174 nan 8.190 nan 0.000 0.484 157 P HA -0.122 nan 4.420 nan 0.000 0.263 157 P C 0.218 177.618 177.300 0.167 0.000 1.145 157 P CA 0.564 63.780 63.100 0.195 0.000 0.755 157 P CB 0.379 32.228 31.700 0.249 0.000 0.746 158 E N 2.770 122.998 120.200 0.047 0.000 2.379 158 E HA 0.037 4.388 4.350 0.000 0.000 0.209 158 E C 0.655 177.206 176.600 -0.081 0.000 1.284 158 E CA 0.439 56.841 56.400 0.004 0.000 1.333 158 E CB -0.805 28.892 29.700 -0.004 0.000 1.307 158 E HN 0.365 nan 8.360 nan 0.000 0.441 159 I N -2.397 118.056 120.570 -0.196 0.000 4.032 159 I HA 0.082 4.252 4.170 0.000 0.000 0.313 159 I C 1.199 177.061 176.117 -0.426 0.000 1.272 159 I CA 0.178 61.245 61.300 -0.388 0.000 1.307 159 I CB -0.142 37.486 38.000 -0.621 0.000 1.155 159 I HN 0.218 nan 8.210 nan 0.000 0.431 160 W N 0.126 121.398 121.300 -0.048 0.000 2.501 160 W HA 0.074 4.734 4.660 0.000 0.000 0.309 160 W C 2.338 178.823 176.519 -0.058 0.000 1.165 160 W CA 0.680 57.988 57.345 -0.062 0.000 1.381 160 W CB -1.058 28.355 29.460 -0.078 0.000 1.142 160 W HN -0.279 nan 8.180 nan 0.000 0.509 161 V N 1.676 121.703 119.914 0.187 0.000 2.355 161 V HA -0.538 3.582 4.120 0.000 0.000 0.240 161 V C 2.176 178.300 176.094 0.051 0.000 1.018 161 V CA 2.818 65.170 62.300 0.086 0.000 1.109 161 V CB -1.521 30.329 31.823 0.046 0.000 0.832 161 V HN 0.230 nan 8.190 nan 0.000 0.495 162 K N -0.141 120.273 120.400 0.023 0.000 1.985 162 K HA -0.145 4.175 4.320 0.000 0.000 0.210 162 K C 0.178 176.787 176.600 0.015 0.000 1.047 162 K CA 2.032 58.324 56.287 0.009 0.000 0.932 162 K CB -1.525 30.970 32.500 -0.009 0.000 0.716 162 K HN 0.452 nan 8.250 nan 0.000 0.439 163 P HA -0.223 nan 4.420 nan 0.000 0.218 163 P C 1.274 178.599 177.300 0.041 0.000 1.152 163 P CA 1.304 64.417 63.100 0.020 0.000 0.857 163 P CB 0.040 31.748 31.700 0.014 0.000 0.787 164 L N -1.550 119.712 121.223 0.066 0.000 1.913 164 L HA -0.198 4.143 4.340 0.000 0.000 0.217 164 L C 2.462 179.335 176.870 0.005 0.000 1.086 164 L CA 1.479 56.339 54.840 0.033 0.000 0.772 164 L CB -1.239 40.840 42.059 0.033 0.000 0.887 164 L HN -0.080 nan 8.230 nan 0.000 0.432 165 L N -0.337 120.889 121.223 0.006 0.000 2.056 165 L HA -0.396 3.944 4.340 0.000 0.000 0.237 165 L C 2.482 179.355 176.870 0.004 0.000 1.106 165 L CA 2.144 56.985 54.840 0.001 0.000 0.829 165 L CB -1.041 41.021 42.059 0.004 0.000 0.924 165 L HN 0.383 nan 8.230 nan 0.000 0.447 166 E N -0.350 119.854 120.200 0.007 0.000 2.021 166 E HA -0.246 4.104 4.350 0.000 0.000 0.200 166 E C 2.155 178.764 176.600 0.016 0.000 1.015 166 E CA 1.444 57.850 56.400 0.010 0.000 0.824 166 E CB -0.225 29.479 29.700 0.007 0.000 0.762 166 E HN 0.367 nan 8.360 nan 0.000 0.454 167 E N -0.013 120.193 120.200 0.010 0.000 2.333 167 E HA -0.195 4.155 4.350 0.000 0.000 0.200 167 E C 1.779 178.382 176.600 0.005 0.000 1.010 167 E CA 0.914 57.316 56.400 0.004 0.000 0.841 167 E CB -0.028 29.661 29.700 -0.019 0.000 0.757 167 E HN 0.298 nan 8.360 nan 0.000 0.508 168 A N 0.691 123.514 122.820 0.006 0.000 1.903 168 A HA -0.100 4.221 4.320 0.000 0.000 0.213 168 A C 2.378 180.001 177.584 0.066 0.000 1.185 168 A CA 1.395 53.443 52.037 0.018 0.000 0.628 168 A CB -0.388 18.606 19.000 -0.010 0.000 0.830 168 A HN 0.351 nan 8.150 nan 0.000 0.446 169 S N 0.449 116.175 115.700 0.043 0.000 2.343 169 S HA -0.118 4.352 4.470 0.000 0.000 0.212 169 S C 1.515 176.145 174.600 0.050 0.000 1.033 169 S CA 1.182 59.405 58.200 0.038 0.000 1.004 169 S CB -0.565 62.648 63.200 0.021 0.000 0.977 169 S HN 0.343 nan 8.310 nan 0.000 0.427 170 K N 1.075 121.503 120.400 0.048 0.000 2.664 170 K HA -0.018 4.302 4.320 0.000 0.000 0.193 170 K C 1.535 178.179 176.600 0.074 0.000 1.028 170 K CA 0.625 56.938 56.287 0.044 0.000 1.005 170 K CB -0.465 32.055 32.500 0.034 0.000 0.815 170 K HN 0.696 nan 8.250 nan 0.000 0.496 171 H N 1.135 120.201 119.070 -0.007 0.000 2.266 171 H HA 0.048 4.604 4.556 0.000 0.000 0.308 171 H C 1.822 177.146 175.328 -0.007 0.000 1.057 171 H CA 2.051 58.094 56.048 -0.007 0.000 1.330 171 H CB -0.259 29.495 29.762 -0.013 0.000 1.400 171 H HN 0.066 nan 8.280 nan 0.000 0.503 172 A N 1.446 124.069 122.820 -0.329 0.000 2.032 172 A HA -0.217 4.103 4.320 0.000 0.000 0.221 172 A C 2.137 179.609 177.584 -0.187 0.000 1.165 172 A CA 1.854 53.685 52.037 -0.343 0.000 0.645 172 A CB -0.447 18.460 19.000 -0.154 0.000 0.807 172 A HN 0.660 nan 8.150 nan 0.000 0.453 173 E N 0.260 120.398 120.200 -0.103 0.000 2.007 173 E HA -0.228 4.123 4.350 0.000 0.000 0.203 173 E C 1.557 178.121 176.600 -0.059 0.000 1.020 173 E CA 1.636 58.001 56.400 -0.058 0.000 0.845 173 E CB -0.791 28.893 29.700 -0.026 0.000 0.779 173 E HN 0.629 nan 8.360 nan 0.000 0.466 174 E N -0.020 120.152 120.200 -0.048 0.000 2.526 174 E HA -0.014 4.336 4.350 0.000 0.000 0.198 174 E C 1.220 177.790 176.600 -0.051 0.000 1.091 174 E CA 0.188 56.569 56.400 -0.032 0.000 0.880 174 E CB 0.130 29.827 29.700 -0.005 0.000 0.873 174 E HN 0.029 nan 8.360 nan 0.000 0.527 175 R N -0.355 120.078 120.500 -0.111 0.000 2.437 175 R HA 0.208 4.549 4.340 0.000 0.000 0.257 175 R C -0.184 176.050 176.300 -0.109 0.000 0.927 175 R CA 0.026 56.043 56.100 -0.138 0.000 1.078 175 R CB 0.582 30.685 30.300 -0.329 0.000 1.161 175 R HN -0.038 nan 8.270 nan 0.000 0.529 176 K N 1.079 121.427 120.400 -0.086 0.000 2.185 176 K HA 0.441 4.761 4.320 0.000 0.000 0.269 176 K C -0.789 175.792 176.600 -0.030 0.000 0.987 176 K CA -0.330 55.923 56.287 -0.057 0.000 0.865 176 K CB 2.313 34.781 32.500 -0.054 0.000 1.090 176 K HN -0.252 nan 8.250 nan 0.000 0.450 177 V N 2.665 122.567 119.914 -0.019 0.000 2.925 177 V HA 0.392 4.512 4.120 0.000 0.000 0.311 177 V C -0.945 175.148 176.094 -0.002 0.000 1.104 177 V CA -0.982 61.313 62.300 -0.008 0.000 0.954 177 V CB 2.196 34.016 31.823 -0.005 0.000 1.022 177 V HN 0.668 nan 8.190 nan 0.000 0.427 178 K N 3.834 124.235 120.400 0.003 0.000 2.345 178 K HA 0.734 5.054 4.320 0.000 0.000 0.255 178 K C -1.442 175.163 176.600 0.007 0.000 0.934 178 K CA -0.689 55.603 56.287 0.009 0.000 0.801 178 K CB 1.470 33.980 32.500 0.017 0.000 1.137 178 K HN 0.574 nan 8.250 nan 0.000 0.424 179 M N 2.606 122.209 119.600 0.005 0.000 2.395 179 M HA 0.339 4.820 4.480 0.000 0.000 0.307 179 M C -0.810 175.487 176.300 -0.004 0.000 1.091 179 M CA -0.657 54.640 55.300 -0.004 0.000 0.919 179 M CB 1.536 34.127 32.600 -0.015 0.000 1.662 179 M HN 0.835 nan 8.290 nan 0.000 0.440 180 S N 0.838 116.533 115.700 -0.009 0.000 2.596 180 S HA 0.987 5.458 4.470 0.000 0.000 0.270 180 S C -0.665 173.919 174.600 -0.028 0.000 1.155 180 S CA -0.735 57.454 58.200 -0.017 0.000 0.827 180 S CB 2.405 65.606 63.200 0.001 0.000 1.130 180 S HN 0.964 nan 8.310 nan 0.000 0.467 181 G N 0.162 108.936 108.800 -0.044 0.000 2.660 181 G HA2 0.652 4.612 3.960 0.000 0.000 0.294 181 G HA3 0.652 4.612 3.960 0.000 0.000 0.294 181 G C -1.684 173.186 174.900 -0.049 0.000 1.369 181 G CA -1.011 44.064 45.100 -0.041 0.000 0.912 181 G HN 0.786 nan 8.290 nan 0.000 0.479 182 L N 1.668 122.872 121.223 -0.030 0.000 2.287 182 L HA 0.631 4.971 4.340 0.000 0.000 0.287 182 L C 0.119 176.986 176.870 -0.005 0.000 1.022 182 L CA -0.796 54.032 54.840 -0.021 0.000 0.814 182 L CB 1.371 43.424 42.059 -0.009 0.000 1.217 182 L HN 0.601 nan 8.230 nan 0.000 0.420 183 I N -0.949 119.630 120.570 0.015 0.000 3.067 183 I HA 0.722 4.892 4.170 0.000 0.000 0.312 183 I C -0.567 175.598 176.117 0.079 0.000 1.073 183 I CA -0.534 60.781 61.300 0.025 0.000 1.016 183 I CB 2.583 40.580 38.000 -0.006 0.000 1.227 183 I HN 0.298 nan 8.210 nan 0.000 0.456 184 T N 2.677 117.266 114.554 0.059 0.000 2.812 184 T HA 0.598 4.948 4.350 0.000 0.000 0.282 184 T C -0.709 174.023 174.700 0.052 0.000 0.990 184 T CA -0.416 61.739 62.100 0.092 0.000 0.960 184 T CB 1.711 70.611 68.868 0.054 0.000 0.948 184 T HN 0.435 nan 8.240 nan 0.000 0.438 185 V N 4.596 124.562 119.914 0.088 0.000 2.409 185 V HA 0.557 4.677 4.120 0.000 0.000 0.290 185 V C -0.009 176.108 176.094 0.037 0.000 1.017 185 V CA -0.891 61.387 62.300 -0.037 0.000 0.841 185 V CB 1.353 32.972 31.823 -0.340 0.000 1.003 185 V HN 0.664 nan 8.190 nan 0.000 0.426 186 R N 2.256 122.766 120.500 0.016 0.000 2.778 186 R HA 0.910 5.251 4.340 0.000 0.000 0.277 186 R C -0.843 175.461 176.300 0.007 0.000 0.977 186 R CA -0.342 55.775 56.100 0.028 0.000 0.950 186 R CB 2.605 32.921 30.300 0.027 0.000 1.165 186 R HN 0.795 nan 8.270 nan 0.000 0.474 187 T N 0.548 115.111 114.554 0.014 0.000 2.840 187 T HA 0.333 4.683 4.350 0.000 0.000 0.317 187 T C -0.075 174.631 174.700 0.010 0.000 1.401 187 T CA -0.771 61.332 62.100 0.006 0.000 1.028 187 T CB 1.524 70.392 68.868 0.001 0.000 1.317 187 T HN 0.447 nan 8.240 nan 0.000 0.495 188 N N 0.117 118.821 118.700 0.007 0.000 2.143 188 N HA 0.079 4.819 4.740 0.000 0.000 0.222 188 N C -0.428 175.086 175.510 0.006 0.000 1.264 188 N CA -0.127 52.928 53.050 0.008 0.000 0.897 188 N CB 0.763 39.254 38.487 0.006 0.000 1.092 188 N HN 0.544 nan 8.380 nan 0.000 0.516 189 E N 1.219 121.422 120.200 0.004 0.000 2.413 189 E HA 0.055 4.405 4.350 0.000 0.000 0.263 189 E C -1.386 175.217 176.600 0.006 0.000 1.015 189 E CA -1.257 55.145 56.400 0.003 0.000 0.916 189 E CB 0.664 30.364 29.700 0.001 0.000 0.947 189 E HN 0.023 nan 8.360 nan 0.000 0.440 190 P HA -0.140 nan 4.420 nan 0.000 0.217 190 P C 0.273 177.578 177.300 0.008 0.000 1.148 190 P CA 1.131 64.235 63.100 0.007 0.000 0.828 190 P CB 0.250 31.953 31.700 0.005 0.000 0.783 191 L N -2.187 119.040 121.223 0.007 0.000 3.209 191 L HA 0.375 4.715 4.340 0.000 0.000 0.279 191 L C 1.802 178.677 176.870 0.008 0.000 1.301 191 L CA 0.104 54.949 54.840 0.008 0.000 1.004 191 L CB -0.683 41.380 42.059 0.007 0.000 1.402 191 L HN -0.133 nan 8.230 nan 0.000 0.577 192 G N -0.380 108.425 108.800 0.008 0.000 2.537 192 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 192 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 192 G C 1.242 176.147 174.900 0.009 0.000 1.111 192 G CA 1.129 46.232 45.100 0.006 0.000 0.748 192 G HN 0.316 nan 8.290 nan 0.000 0.564 193 V N -0.108 119.817 119.914 0.017 0.000 3.235 193 V HA 0.018 4.138 4.120 0.000 0.000 0.259 193 V C 2.402 178.506 176.094 0.016 0.000 1.133 193 V CA 1.162 63.477 62.300 0.026 0.000 1.128 193 V CB 0.163 32.006 31.823 0.035 0.000 0.757 193 V HN 0.260 nan 8.190 nan 0.000 0.469 194 E N 0.004 120.210 120.200 0.010 0.000 2.102 194 E HA -0.033 4.317 4.350 0.000 0.000 0.190 194 E C 2.160 178.758 176.600 -0.003 0.000 0.971 194 E CA 0.448 56.852 56.400 0.006 0.000 0.821 194 E CB -0.116 29.588 29.700 0.007 0.000 0.777 194 E HN 0.363 nan 8.360 nan 0.000 0.460 195 K N 0.943 121.338 120.400 -0.007 0.000 2.147 195 K HA -0.022 4.299 4.320 0.000 0.000 0.205 195 K C 2.168 178.749 176.600 -0.032 0.000 1.049 195 K CA 0.641 56.918 56.287 -0.016 0.000 0.936 195 K CB -0.287 32.204 32.500 -0.016 0.000 0.722 195 K HN 0.235 nan 8.250 nan 0.000 0.446 196 I N 0.623 121.171 120.570 -0.038 0.000 2.617 196 I HA -0.150 4.020 4.170 0.000 0.000 0.256 196 I C 1.678 177.759 176.117 -0.061 0.000 1.167 196 I CA 0.836 62.090 61.300 -0.076 0.000 1.469 196 I CB -0.076 37.868 38.000 -0.094 0.000 1.098 196 I HN 0.011 nan 8.210 nan 0.000 0.436 197 K N 0.597 120.982 120.400 -0.024 0.000 2.444 197 K HA 0.044 4.364 4.320 0.000 0.000 0.193 197 K C 1.022 177.616 176.600 -0.009 0.000 1.024 197 K CA 0.401 56.684 56.287 -0.008 0.000 1.077 197 K CB 0.368 32.874 32.500 0.010 0.000 0.833 197 K HN 0.426 nan 8.250 nan 0.000 0.517 198 E N -0.140 120.049 120.200 -0.018 0.000 2.307 198 E HA -0.083 4.267 4.350 0.000 0.000 0.192 198 E C 1.859 178.446 176.600 -0.021 0.000 0.967 198 E CA 0.483 56.875 56.400 -0.014 0.000 1.042 198 E CB 0.118 29.811 29.700 -0.011 0.000 1.126 198 E HN 0.048 nan 8.360 nan 0.000 0.484 199 V N 0.779 120.674 119.914 -0.032 0.000 2.363 199 V HA -0.319 3.801 4.120 0.000 0.000 0.254 199 V C 2.068 178.136 176.094 -0.044 0.000 1.074 199 V CA 1.778 64.055 62.300 -0.038 0.000 1.069 199 V CB -0.899 30.893 31.823 -0.052 0.000 0.659 199 V HN 0.224 nan 8.190 nan 0.000 0.455 200 I N 1.869 122.405 120.570 -0.055 0.000 2.193 200 I HA -0.116 4.054 4.170 0.000 0.000 0.240 200 I C 2.210 178.312 176.117 -0.024 0.000 1.084 200 I CA 1.819 63.086 61.300 -0.054 0.000 1.365 200 I CB -0.494 37.464 38.000 -0.069 0.000 1.064 200 I HN 0.556 nan 8.210 nan 0.000 0.410 201 S N 0.525 116.217 115.700 -0.013 0.000 2.930 201 S HA 0.182 4.652 4.470 0.000 0.000 0.257 201 S C 0.893 175.494 174.600 0.002 0.000 1.208 201 S CA -0.179 58.021 58.200 0.001 0.000 1.233 201 S CB 0.001 63.205 63.200 0.008 0.000 0.900 201 S HN 0.281 nan 8.310 nan 0.000 0.472 202 K N 0.004 120.402 120.400 -0.003 0.000 2.770 202 K HA 0.403 4.724 4.320 0.000 0.000 0.195 202 K C 1.870 178.471 176.600 0.002 0.000 1.515 202 K CA 0.872 57.159 56.287 -0.000 0.000 1.199 202 K CB -0.617 31.879 32.500 -0.005 0.000 1.681 202 K HN 0.348 nan 8.250 nan 0.000 0.586 203 A N 1.258 124.075 122.820 -0.005 0.000 1.930 203 A HA 0.107 4.428 4.320 0.000 0.000 0.215 203 A C 1.345 178.934 177.584 0.008 0.000 1.176 203 A CA 0.634 52.670 52.037 -0.002 0.000 0.632 203 A CB -0.125 18.866 19.000 -0.015 0.000 0.819 203 A HN 0.161 nan 8.150 nan 0.000 0.445 204 L N 1.049 122.276 121.223 0.006 0.000 2.719 204 L HA 0.279 4.619 4.340 0.000 0.000 0.236 204 L C -0.287 176.597 176.870 0.025 0.000 1.285 204 L CA -0.074 54.776 54.840 0.017 0.000 1.222 204 L CB -0.328 41.737 42.059 0.011 0.000 1.493 204 L HN 0.472 nan 8.230 nan 0.000 0.415 205 E N 1.777 121.993 120.200 0.028 0.000 2.314 205 E HA 0.191 4.542 4.350 0.000 0.000 0.272 205 E C -0.135 176.485 176.600 0.034 0.000 0.884 205 E CA -0.522 55.895 56.400 0.029 0.000 0.753 205 E CB 1.309 31.022 29.700 0.020 0.000 1.213 205 E HN 0.466 nan 8.360 nan 0.000 0.432 206 N N 2.381 121.104 118.700 0.038 0.000 2.681 206 N HA -0.263 4.477 4.740 0.000 0.000 0.250 206 N C 0.838 176.376 175.510 0.046 0.000 1.133 206 N CA 0.524 53.596 53.050 0.037 0.000 0.732 206 N CB -0.692 37.808 38.487 0.022 0.000 1.107 206 N HN 0.486 nan 8.380 nan 0.000 0.559 207 I N 1.216 121.823 120.570 0.060 0.000 2.761 207 I HA -0.093 4.078 4.170 0.000 0.000 0.261 207 I C 1.472 177.647 176.117 0.095 0.000 1.198 207 I CA 1.318 62.668 61.300 0.083 0.000 1.482 207 I CB -0.017 38.035 38.000 0.088 0.000 1.100 207 I HN 0.103 nan 8.210 nan 0.000 0.445 208 E N 0.216 120.470 120.200 0.091 0.000 2.505 208 E HA -0.140 4.210 4.350 0.000 0.000 0.197 208 E C 1.097 177.774 176.600 0.128 0.000 1.111 208 E CA 0.325 56.794 56.400 0.115 0.000 0.887 208 E CB -0.045 29.726 29.700 0.119 0.000 0.913 208 E HN 0.711 nan 8.360 nan 0.000 0.517 209 Q N -0.152 119.697 119.800 0.081 0.000 2.589 209 Q HA -0.004 4.336 4.340 0.000 0.000 0.216 209 Q C 1.180 177.179 176.000 -0.001 0.000 0.774 209 Q CA -0.208 55.621 55.803 0.043 0.000 0.909 209 Q CB 0.243 28.983 28.738 0.003 0.000 1.283 209 Q HN 0.103 nan 8.270 nan 0.000 0.597 210 D N 1.611 121.994 120.400 -0.029 0.000 2.062 210 D HA -0.177 4.463 4.640 0.000 0.000 0.249 210 D C 0.322 176.498 176.300 -0.206 0.000 1.114 210 D CA 1.187 55.110 54.000 -0.128 0.000 0.990 210 D CB -0.780 39.954 40.800 -0.110 0.000 1.442 210 D HN 0.078 nan 8.370 nan 0.000 0.533 211 Y N 1.932 122.247 120.300 0.024 0.000 2.784 211 Y HA -0.017 4.534 4.550 0.000 0.000 0.355 211 Y C 1.494 177.420 175.900 0.043 0.000 1.198 211 Y CA 0.270 58.387 58.100 0.028 0.000 1.588 211 Y CB 0.133 38.606 38.460 0.021 0.000 1.220 211 Y HN 0.097 nan 8.280 nan 0.000 0.517 212 E N 1.520 121.777 120.200 0.094 0.000 3.788 212 E HA 0.175 4.525 4.350 0.000 0.000 0.520 212 E C -0.191 176.492 176.600 0.138 0.000 0.441 212 E CA -0.126 56.342 56.400 0.113 0.000 3.107 212 E CB 0.428 30.185 29.700 0.094 0.000 2.281 212 E HN 0.489 nan 8.360 nan 0.000 0.492 213 S N 1.649 117.438 115.700 0.149 0.000 2.442 213 S HA 0.447 4.917 4.470 0.000 0.000 0.297 213 S C 0.101 174.754 174.600 0.089 0.000 1.131 213 S CA -0.975 57.305 58.200 0.134 0.000 1.092 213 S CB 0.544 63.850 63.200 0.176 0.000 0.998 213 S HN 0.453 nan 8.310 nan 0.000 0.478 214 L N 1.625 122.897 121.223 0.081 0.000 2.335 214 L HA 0.654 4.994 4.340 0.000 0.000 0.268 214 L C -0.008 176.885 176.870 0.038 0.000 1.016 214 L CA -1.099 53.775 54.840 0.057 0.000 0.805 214 L CB 0.740 42.840 42.059 0.068 0.000 1.311 214 L HN 0.609 nan 8.230 nan 0.000 0.456 215 L N 0.709 121.946 121.223 0.025 0.000 2.515 215 L HA 0.416 4.756 4.340 0.000 0.000 0.223 215 L C 0.092 176.973 176.870 0.018 0.000 1.079 215 L CA 0.532 55.378 54.840 0.011 0.000 0.857 215 L CB -0.318 41.737 42.059 -0.006 0.000 1.050 215 L HN 0.975 nan 8.230 nan 0.000 0.476 216 N N -0.925 117.792 118.700 0.029 0.000 4.451 216 N HA 0.186 4.927 4.740 0.000 0.000 0.195 216 N C -1.825 173.710 175.510 0.042 0.000 1.087 216 N CA -0.435 52.636 53.050 0.034 0.000 1.025 216 N CB 0.659 39.163 38.487 0.027 0.000 1.603 216 N HN -0.111 nan 8.380 nan 0.000 0.631 217 I N 2.123 122.721 120.570 0.048 0.000 2.534 217 I HA 0.383 4.554 4.170 0.000 0.000 0.288 217 I C -0.965 175.191 176.117 0.064 0.000 1.077 217 I CA -0.566 60.764 61.300 0.050 0.000 1.051 217 I CB 2.174 40.200 38.000 0.043 0.000 1.234 217 I HN 0.340 nan 8.210 nan 0.000 0.425 218 K N 6.450 126.899 120.400 0.082 0.000 2.378 218 K HA 0.693 5.013 4.320 0.000 0.000 0.252 218 K C -1.372 175.285 176.600 0.094 0.000 0.931 218 K CA -0.781 55.584 56.287 0.131 0.000 0.794 218 K CB 2.867 35.498 32.500 0.217 0.000 1.181 218 K HN 0.338 nan 8.250 nan 0.000 0.425 219 I N 3.986 124.616 120.570 0.099 0.000 2.439 219 I HA 0.326 4.496 4.170 0.000 0.000 0.285 219 I C -0.851 175.345 176.117 0.132 0.000 1.021 219 I CA -0.889 60.415 61.300 0.006 0.000 1.091 219 I CB 0.509 38.511 38.000 0.004 0.000 1.242 219 I HN 0.628 nan 8.210 nan 0.000 0.439 220 Y N 2.268 122.654 120.300 0.143 0.000 2.638 220 Y HA 0.728 5.278 4.550 0.000 0.000 0.339 220 Y C 0.114 176.082 175.900 0.112 0.000 1.084 220 Y CA -1.492 56.691 58.100 0.138 0.000 1.068 220 Y CB 0.957 39.447 38.460 0.051 0.000 1.294 220 Y HN 0.439 nan 8.280 nan 0.000 0.480 221 T N 2.056 116.706 114.554 0.160 0.000 2.780 221 T HA 0.286 4.636 4.350 0.000 0.000 0.294 221 T C 0.199 174.871 174.700 -0.046 0.000 0.949 221 T CA -0.477 61.407 62.100 -0.360 0.000 1.074 221 T CB 0.317 68.940 68.868 -0.409 0.000 0.910 221 T HN 0.816 nan 8.240 nan 0.000 0.501 222 I N 3.321 123.822 120.570 -0.114 0.000 4.032 222 I HA 0.397 4.567 4.170 0.000 0.000 0.313 222 I C 0.857 176.937 176.117 -0.063 0.000 1.272 222 I CA 0.535 61.848 61.300 0.022 0.000 1.307 222 I CB 0.030 38.083 38.000 0.089 0.000 1.155 222 I HN 0.779 nan 8.210 nan 0.000 0.431 223 G N -0.264 108.447 108.800 -0.148 0.000 3.247 223 G HA2 0.537 4.497 3.960 0.000 0.000 0.199 223 G HA3 0.537 4.497 3.960 0.000 0.000 0.199 223 G C 0.476 175.278 174.900 -0.164 0.000 1.172 223 G CA 0.394 45.427 45.100 -0.113 0.000 0.844 223 G HN 0.164 nan 8.290 nan 0.000 0.619 224 A N -0.033 122.727 122.820 -0.100 0.000 1.844 224 A HA 0.325 4.645 4.320 0.000 0.000 0.212 224 A C 0.244 177.794 177.584 -0.057 0.000 1.221 224 A CA 2.013 54.006 52.037 -0.074 0.000 0.607 224 A CB -0.807 18.181 19.000 -0.020 0.000 0.878 224 A HN 0.457 nan 8.150 nan 0.000 0.451 225 P HA 0.133 nan 4.420 nan 0.000 0.268 225 P C 0.289 177.723 177.300 0.223 0.000 1.248 225 P CA 0.023 63.221 63.100 0.162 0.000 0.851 225 P CB 0.111 31.875 31.700 0.108 0.000 1.238 226 R N 0.609 121.131 120.500 0.036 0.000 2.210 226 R HA 0.292 4.632 4.340 0.000 0.000 0.338 226 R C -0.843 175.423 176.300 -0.057 0.000 1.062 226 R CA -0.172 55.955 56.100 0.045 0.000 0.902 226 R CB -0.104 30.194 30.300 -0.003 0.000 1.050 226 R HN -0.082 nan 8.270 nan 0.000 0.461 227 Y N 2.344 122.613 120.300 -0.051 0.000 2.567 227 Y HA 0.476 5.026 4.550 0.000 0.000 0.333 227 Y C 0.290 176.077 175.900 -0.189 0.000 1.106 227 Y CA -0.998 57.040 58.100 -0.103 0.000 1.157 227 Y CB 1.429 39.831 38.460 -0.096 0.000 1.277 227 Y HN 0.464 nan 8.280 nan 0.000 0.490 228 R N 0.991 121.342 120.500 -0.249 0.000 2.803 228 R HA 0.830 5.171 4.340 0.000 0.000 0.276 228 R C -1.892 174.111 176.300 -0.495 0.000 0.978 228 R CA -0.962 54.896 56.100 -0.402 0.000 0.939 228 R CB 1.757 31.746 30.300 -0.518 0.000 1.179 228 R HN 0.604 nan 8.270 nan 0.000 0.472 229 V N 0.228 119.980 119.914 -0.271 0.000 2.540 229 V HA 0.576 4.697 4.120 0.000 0.000 0.302 229 V C -1.339 174.700 176.094 -0.091 0.000 1.035 229 V CA -0.869 61.330 62.300 -0.169 0.000 0.873 229 V CB 1.886 33.653 31.823 -0.093 0.000 0.992 229 V HN 0.688 nan 8.190 nan 0.000 0.428 230 D N 3.268 123.655 120.400 -0.021 0.000 2.391 230 D HA 0.649 5.290 4.640 0.000 0.000 0.245 230 D C -0.718 175.600 176.300 0.031 0.000 1.069 230 D CA -0.130 53.893 54.000 0.038 0.000 0.831 230 D CB 2.191 43.064 40.800 0.121 0.000 1.204 230 D HN 0.546 nan 8.370 nan 0.000 0.503 231 V N 2.872 122.797 119.914 0.019 0.000 2.327 231 V HA 0.224 4.344 4.120 0.000 0.000 0.272 231 V C -0.166 175.938 176.094 0.017 0.000 1.019 231 V CA -0.852 61.458 62.300 0.016 0.000 0.814 231 V CB 1.334 33.157 31.823 -0.000 0.000 1.040 231 V HN 0.412 nan 8.190 nan 0.000 0.440 232 V N 2.048 121.976 119.914 0.022 0.000 2.347 232 V HA 1.052 5.172 4.120 0.000 0.000 0.280 232 V C 0.417 176.517 176.094 0.010 0.000 1.021 232 V CA 0.090 62.398 62.300 0.014 0.000 0.847 232 V CB 0.871 32.702 31.823 0.014 0.000 0.990 232 V HN 0.697 nan 8.190 nan 0.000 0.444 233 G N 3.110 111.914 108.800 0.006 0.000 3.086 233 G HA2 0.574 4.535 3.960 0.000 0.000 0.282 233 G HA3 0.574 4.535 3.960 0.000 0.000 0.282 233 G C 0.500 175.395 174.900 -0.008 0.000 1.343 233 G CA 0.174 45.278 45.100 0.006 0.000 0.895 233 G HN 0.857 nan 8.290 nan 0.000 0.557 234 T N -2.149 112.403 114.554 -0.003 0.000 2.939 234 T HA 0.067 4.417 4.350 0.000 0.000 0.254 234 T C 0.987 175.690 174.700 0.004 0.000 1.041 234 T CA 0.610 62.702 62.100 -0.013 0.000 1.142 234 T CB -0.127 68.737 68.868 -0.006 0.000 0.874 234 T HN 0.369 nan 8.240 nan 0.000 0.452 235 N N 2.794 121.507 118.700 0.021 0.000 2.439 235 N HA 0.185 4.925 4.740 0.000 0.000 0.243 235 N C -2.109 173.414 175.510 0.022 0.000 1.088 235 N CA -1.820 51.246 53.050 0.027 0.000 0.940 235 N CB 1.575 40.087 38.487 0.042 0.000 1.180 235 N HN -0.022 nan 8.380 nan 0.000 0.505 236 P HA -0.183 nan 4.420 nan 0.000 0.218 236 P C 0.493 177.799 177.300 0.011 0.000 1.154 236 P CA 1.751 64.857 63.100 0.009 0.000 0.872 236 P CB 0.246 31.950 31.700 0.007 0.000 0.790 237 K N -0.494 119.917 120.400 0.017 0.000 2.616 237 K HA -0.070 4.250 4.320 0.000 0.000 0.192 237 K C 0.847 177.464 176.600 0.027 0.000 1.031 237 K CA 0.651 56.950 56.287 0.019 0.000 1.004 237 K CB -0.249 32.266 32.500 0.025 0.000 0.810 237 K HN 0.379 nan 8.250 nan 0.000 0.497 238 E N 0.046 120.265 120.200 0.031 0.000 2.558 238 E HA 0.124 4.475 4.350 0.000 0.000 0.205 238 E C 0.854 177.453 176.600 -0.002 0.000 1.006 238 E CA -0.301 56.128 56.400 0.048 0.000 0.961 238 E CB 0.617 30.370 29.700 0.088 0.000 1.044 238 E HN 0.244 nan 8.360 nan 0.000 0.465 239 A N 1.846 124.656 122.820 -0.017 0.000 2.240 239 A HA -0.282 4.038 4.320 0.000 0.000 0.199 239 A C 2.324 179.860 177.584 -0.080 0.000 1.172 239 A CA 2.166 54.182 52.037 -0.035 0.000 0.807 239 A CB -1.144 17.840 19.000 -0.027 0.000 0.830 239 A HN 0.376 nan 8.150 nan 0.000 0.527 240 S N -0.324 115.321 115.700 -0.091 0.000 2.368 240 S HA -0.299 4.172 4.470 0.000 0.000 0.226 240 S C 1.613 176.056 174.600 -0.262 0.000 1.044 240 S CA 1.882 60.002 58.200 -0.134 0.000 1.062 240 S CB -0.994 62.145 63.200 -0.103 0.000 0.931 240 S HN 0.578 nan 8.310 nan 0.000 0.440 241 E N 2.223 122.244 120.200 -0.299 0.000 2.246 241 E HA -0.342 4.009 4.350 0.000 0.000 0.232 241 E C 2.366 178.216 176.600 -1.250 0.000 1.087 241 E CA 2.035 58.034 56.400 -0.669 0.000 0.964 241 E CB -1.027 28.545 29.700 -0.213 0.000 0.827 241 E HN 0.785 nan 8.360 nan 0.000 0.476 242 A N 0.654 123.144 122.820 -0.550 0.000 1.903 242 A HA 0.031 4.351 4.320 0.000 0.000 0.213 242 A C 2.290 179.760 177.584 -0.191 0.000 1.185 242 A CA 0.832 52.704 52.037 -0.276 0.000 0.628 242 A CB -0.524 18.475 19.000 -0.001 0.000 0.830 242 A HN 0.232 nan 8.150 nan 0.000 0.446 243 L N -0.138 120.989 121.223 -0.160 0.000 2.083 243 L HA -0.197 4.143 4.340 0.000 0.000 0.209 243 L C 2.031 178.829 176.870 -0.119 0.000 1.083 243 L CA 1.819 56.595 54.840 -0.106 0.000 0.752 243 L CB -0.344 41.666 42.059 -0.082 0.000 0.899 243 L HN 0.322 nan 8.230 nan 0.000 0.433 244 N N -0.308 118.289 118.700 -0.172 0.000 2.106 244 N HA -0.232 4.508 4.740 0.000 0.000 0.188 244 N C 1.712 177.152 175.510 -0.116 0.000 1.029 244 N CA 1.327 54.293 53.050 -0.140 0.000 0.848 244 N CB -0.293 38.097 38.487 -0.162 0.000 1.007 244 N HN 0.425 nan 8.380 nan 0.000 0.423 245 Q N 0.340 120.041 119.800 -0.166 0.000 2.061 245 Q HA -0.104 4.237 4.340 0.000 0.000 0.204 245 Q C 1.954 177.950 176.000 -0.008 0.000 0.984 245 Q CA 1.176 56.959 55.803 -0.033 0.000 0.846 245 Q CB -0.091 28.703 28.738 0.092 0.000 0.902 245 Q HN 0.372 nan 8.270 nan 0.000 0.421 246 I N 0.465 121.020 120.570 -0.025 0.000 2.076 246 I HA -0.342 3.828 4.170 0.000 0.000 0.237 246 I C 2.347 178.447 176.117 -0.028 0.000 1.059 246 I CA 1.274 62.565 61.300 -0.015 0.000 1.317 246 I CB -0.422 37.566 38.000 -0.021 0.000 1.037 246 I HN 0.293 nan 8.210 nan 0.000 0.398 247 I N 0.137 120.681 120.570 -0.042 0.000 2.381 247 I HA -0.355 3.815 4.170 0.000 0.000 0.255 247 I C 2.659 178.756 176.117 -0.034 0.000 1.140 247 I CA 1.298 62.572 61.300 -0.043 0.000 1.404 247 I CB -0.247 37.725 38.000 -0.046 0.000 1.075 247 I HN 0.275 nan 8.210 nan 0.000 0.433 248 S N 0.374 116.057 115.700 -0.028 0.000 2.387 248 S HA -0.074 4.396 4.470 0.000 0.000 0.221 248 S C 1.814 176.406 174.600 -0.012 0.000 1.041 248 S CA 0.611 58.800 58.200 -0.018 0.000 0.959 248 S CB -0.106 63.089 63.200 -0.010 0.000 0.843 248 S HN 0.405 nan 8.310 nan 0.000 0.488 249 N N 1.705 120.402 118.700 -0.005 0.000 2.091 249 N HA -0.108 4.632 4.740 0.000 0.000 0.193 249 N C 1.769 177.270 175.510 -0.015 0.000 1.021 249 N CA 1.325 54.373 53.050 -0.002 0.000 0.862 249 N CB -0.581 37.911 38.487 0.008 0.000 1.018 249 N HN 0.395 nan 8.380 nan 0.000 0.429 250 L N 1.057 122.264 121.223 -0.027 0.000 1.955 250 L HA -0.167 4.173 4.340 0.000 0.000 0.213 250 L C 2.380 179.227 176.870 -0.038 0.000 1.072 250 L CA 1.086 55.901 54.840 -0.042 0.000 0.755 250 L CB -0.540 41.484 42.059 -0.058 0.000 0.888 250 L HN 0.099 nan 8.230 nan 0.000 0.432 251 I N -0.182 120.368 120.570 -0.033 0.000 2.087 251 I HA -0.409 3.761 4.170 0.000 0.000 0.240 251 I C 2.732 178.836 176.117 -0.022 0.000 1.054 251 I CA 1.747 63.030 61.300 -0.028 0.000 1.311 251 I CB -0.526 37.461 38.000 -0.022 0.000 1.024 251 I HN 0.323 nan 8.210 nan 0.000 0.402 252 K N 1.645 122.035 120.400 -0.016 0.000 1.987 252 K HA -0.226 4.094 4.320 0.000 0.000 0.216 252 K C 2.175 178.767 176.600 -0.014 0.000 1.051 252 K CA 2.021 58.300 56.287 -0.012 0.000 0.942 252 K CB -0.270 32.226 32.500 -0.007 0.000 0.722 252 K HN 0.231 nan 8.250 nan 0.000 0.444 253 I N 0.772 121.332 120.570 -0.015 0.000 2.208 253 I HA -0.230 3.941 4.170 0.000 0.000 0.245 253 I C 2.503 178.607 176.117 -0.021 0.000 1.097 253 I CA 1.473 62.764 61.300 -0.017 0.000 1.363 253 I CB -0.710 37.279 38.000 -0.017 0.000 1.051 253 I HN 0.526 nan 8.210 nan 0.000 0.413 254 G N 0.424 109.207 108.800 -0.028 0.000 2.453 254 G HA2 -0.265 3.695 3.960 0.000 0.000 0.215 254 G HA3 -0.265 3.695 3.960 0.000 0.000 0.215 254 G C 1.516 176.402 174.900 -0.024 0.000 1.201 254 G CA 0.245 45.325 45.100 -0.032 0.000 0.784 254 G HN 0.265 nan 8.290 nan 0.000 0.545 255 K N 0.501 120.889 120.400 -0.021 0.000 2.720 255 K HA -0.005 4.315 4.320 0.000 0.000 0.206 255 K C 0.968 177.560 176.600 -0.013 0.000 1.000 255 K CA 0.585 56.863 56.287 -0.016 0.000 1.067 255 K CB 0.036 32.528 32.500 -0.014 0.000 0.861 255 K HN 0.274 nan 8.250 nan 0.000 0.492 256 E N -0.875 119.317 120.200 -0.014 0.000 2.671 256 E HA 0.056 4.407 4.350 0.000 0.000 0.204 256 E C -0.301 176.292 176.600 -0.011 0.000 0.940 256 E CA 0.018 56.411 56.400 -0.011 0.000 1.328 256 E CB 0.634 30.328 29.700 -0.010 0.000 1.214 256 E HN 0.063 nan 8.360 nan 0.000 0.624 257 E N 0.072 120.264 120.200 -0.014 0.000 2.789 257 E HA 0.172 4.522 4.350 0.000 0.000 0.208 257 E C 0.148 176.739 176.600 -0.014 0.000 0.988 257 E CA 0.626 57.018 56.400 -0.014 0.000 1.092 257 E CB -0.599 29.090 29.700 -0.017 0.000 1.066 257 E HN 0.363 nan 8.360 nan 0.000 0.465 258 N N -0.639 118.054 118.700 -0.013 0.000 2.753 258 N HA -0.185 4.555 4.740 0.000 0.000 0.251 258 N C -0.109 175.393 175.510 -0.014 0.000 1.097 258 N CA 1.124 54.167 53.050 -0.011 0.000 0.786 258 N CB -2.028 36.454 38.487 -0.008 0.000 1.137 258 N HN 0.012 nan 8.380 nan 0.000 0.566 259 V N 0.781 120.683 119.914 -0.021 0.000 2.378 259 V HA 0.451 4.572 4.120 0.000 0.000 0.288 259 V C -0.205 175.872 176.094 -0.030 0.000 1.016 259 V CA -0.808 61.474 62.300 -0.029 0.000 0.840 259 V CB 1.650 33.447 31.823 -0.044 0.000 0.994 259 V HN 0.546 nan 8.190 nan 0.000 0.431 260 D N 5.587 125.973 120.400 -0.024 0.000 2.325 260 D HA 0.408 5.048 4.640 0.000 0.000 0.251 260 D C -0.529 175.754 176.300 -0.029 0.000 1.196 260 D CA 0.251 54.239 54.000 -0.020 0.000 0.866 260 D CB 0.600 41.394 40.800 -0.009 0.000 1.101 260 D HN 0.417 nan 8.370 nan 0.000 0.476 261 I N 2.355 122.906 120.570 -0.032 0.000 2.647 261 I HA 0.376 4.546 4.170 0.000 0.000 0.295 261 I C -0.232 175.869 176.117 -0.027 0.000 1.078 261 I CA -0.591 60.685 61.300 -0.041 0.000 1.048 261 I CB 2.069 40.031 38.000 -0.063 0.000 1.239 261 I HN 0.416 nan 8.210 nan 0.000 0.421 262 S N 3.761 119.449 115.700 -0.020 0.000 2.615 262 S HA 0.609 5.079 4.470 0.000 0.000 0.269 262 S C -1.279 173.315 174.600 -0.010 0.000 1.161 262 S CA -0.806 57.386 58.200 -0.014 0.000 0.817 262 S CB 2.056 65.252 63.200 -0.007 0.000 1.131 262 S HN 0.399 nan 8.310 nan 0.000 0.467 263 V N 1.395 121.303 119.914 -0.011 0.000 2.612 263 V HA 0.731 4.851 4.120 0.000 0.000 0.301 263 V C -0.183 175.908 176.094 -0.005 0.000 1.046 263 V CA -0.420 61.874 62.300 -0.010 0.000 0.946 263 V CB 1.510 33.323 31.823 -0.017 0.000 1.003 263 V HN 0.917 nan 8.190 nan 0.000 0.459 264 V N 0.000 119.913 119.914 -0.002 0.000 2.409 264 V HA 0.000 4.120 4.120 0.000 0.000 0.244 264 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 264 V CB 0.000 31.825 31.823 0.003 0.000 1.184 264 V HN 0.000 nan 8.190 nan 0.000 0.556