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 1slm_1_A DATA FIRST_RESID 16 DATA SEQUENCE LVQKYLENYY DLKKDXXXXX XXXXSGPVVK KIREMQKFLG LEVTGKLDSD DATA SEQUENCE TLEVMRKPRC GVPDVGHFRT FPGIPKWRKT HLTYRIVNYT PDLPKDAVDS DATA SEQUENCE AVEKALKVWE EVTPLTFSRL YEGEADIMIS FAVREHGDFY PFDGPGNVLA DATA SEQUENCE HAYAPGPGIN GDAHFDDDEQ WTKDTTGTNL FLVAAHEIGH SLGLFHSANT DATA SEQUENCE EALMYPLYHS LTDLTRFRLS QDDINGIQSL YGPPP 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.943 176.870 0.122 0.000 1.165 16 L CA 0.000 54.895 54.840 0.091 0.000 0.813 16 L CB 0.000 42.101 42.059 0.070 0.000 0.961 17 V N -1.777 118.183 119.914 0.078 0.000 2.469 17 V HA -0.287 nan 4.120 nan 0.000 0.251 17 V C 1.517 177.682 176.094 0.119 0.000 1.064 17 V CA 3.068 65.415 62.300 0.078 0.000 1.066 17 V CB -0.788 31.042 31.823 0.013 0.000 0.667 17 V HN 0.032 8.250 8.190 0.048 0.000 0.461 18 Q N 1.211 121.062 119.800 0.085 0.000 1.993 18 Q HA -0.258 nan 4.340 nan 0.000 0.202 18 Q C 1.986 178.036 176.000 0.083 0.000 0.984 18 Q CA 3.928 59.773 55.803 0.070 0.000 0.837 18 Q CB -0.538 28.227 28.738 0.045 0.000 0.902 18 Q HN 0.484 8.776 8.270 0.068 0.019 0.423 19 K N -2.309 118.139 120.400 0.080 0.000 2.211 19 K HA -0.261 nan 4.320 nan 0.000 0.203 19 K C 2.063 178.686 176.600 0.040 0.000 1.050 19 K CA 2.503 58.816 56.287 0.044 0.000 0.945 19 K CB -0.970 31.551 32.500 0.036 0.000 0.732 19 K HN -0.060 8.239 8.250 0.082 0.000 0.451 20 Y N 1.843 122.161 120.300 0.030 0.000 2.181 20 Y HA -0.377 nan 4.550 nan 0.000 0.288 20 Y C 1.595 177.579 175.900 0.140 0.000 1.146 20 Y CA 3.867 62.028 58.100 0.102 0.000 1.164 20 Y CB 0.289 38.866 38.460 0.196 0.000 0.982 20 Y HN -0.153 8.198 8.280 0.274 0.094 0.515 21 L N -3.413 118.013 121.223 0.338 0.000 2.240 21 L HA -0.370 nan 4.340 nan 0.000 0.211 21 L C 2.410 179.367 176.870 0.144 0.000 1.106 21 L CA 2.521 57.540 54.840 0.298 0.000 0.793 21 L CB -0.437 41.724 42.059 0.170 0.000 0.927 21 L HN -0.260 8.147 8.230 0.295 0.000 0.446 22 E N -0.197 120.026 120.200 0.038 0.000 2.072 22 E HA -0.340 nan 4.350 nan 0.000 0.191 22 E C 1.935 178.462 176.600 -0.122 0.000 0.985 22 E CA 3.001 59.385 56.400 -0.028 0.000 0.801 22 E CB -0.222 29.459 29.700 -0.031 0.000 0.750 22 E HN -0.045 8.242 8.360 0.054 0.106 0.452 23 N N -2.331 116.203 118.700 -0.277 0.000 2.250 23 N HA -0.158 nan 4.740 nan 0.000 0.181 23 N C 1.751 176.883 175.510 -0.629 0.000 1.017 23 N CA 2.471 55.214 53.050 -0.512 0.000 0.866 23 N CB 0.660 38.669 38.487 -0.795 0.000 0.985 23 N HN 0.057 8.171 8.380 -0.267 0.106 0.429 24 Y N -5.508 114.665 120.300 -0.212 0.000 2.481 24 Y HA 0.102 nan 4.550 nan 0.000 0.258 24 Y C -0.324 175.178 175.900 -0.664 0.000 1.103 24 Y CA 0.143 57.987 58.100 -0.427 0.000 1.287 24 Y CB 1.144 39.283 38.460 -0.536 0.000 1.108 24 Y HN -0.350 7.647 8.280 -0.472 0.000 0.529 25 Y N -2.111 118.165 120.300 -0.040 0.000 2.666 25 Y HA 0.126 nan 4.550 nan 0.000 0.264 25 Y C -1.533 174.328 175.900 -0.063 0.000 1.054 25 Y CA -1.371 56.697 58.100 -0.053 0.000 1.121 25 Y CB -0.314 38.146 38.460 -0.000 0.000 1.190 25 Y HN -0.444 7.794 8.280 0.094 0.098 0.587 26 D N -3.101 117.282 120.400 -0.027 0.000 2.827 26 D HA -0.489 nan 4.640 nan 0.000 0.217 26 D C -0.607 175.693 176.300 -0.001 0.000 1.233 26 D CA 0.899 54.875 54.000 -0.039 0.000 0.618 26 D CB -2.257 38.493 40.800 -0.083 0.000 0.984 26 D HN 0.009 8.319 8.370 -0.101 0.000 0.399 27 L N -3.071 118.170 121.223 0.029 0.000 2.461 27 L HA 0.062 nan 4.340 nan 0.000 0.272 27 L C 0.091 176.963 176.870 0.004 0.000 1.197 27 L CA 0.208 55.065 54.840 0.029 0.000 0.836 27 L CB 1.111 43.197 42.059 0.046 0.000 1.105 27 L HN -0.649 7.588 8.230 0.043 0.019 0.477 28 K N 3.929 124.330 120.400 0.001 0.000 2.401 28 K HA -0.259 nan 4.320 nan 0.000 0.267 28 K C -0.658 175.937 176.600 -0.010 0.000 1.140 28 K CA 1.240 57.523 56.287 -0.008 0.000 1.199 28 K CB -0.442 32.055 32.500 -0.005 0.000 0.822 28 K HN 0.144 8.398 8.250 0.006 0.000 0.488 29 K N 3.594 123.983 120.400 -0.018 0.000 2.283 29 K HA -0.210 nan 4.320 nan 0.000 0.202 29 K C 0.095 176.686 176.600 -0.016 0.000 1.048 29 K CA 1.699 57.974 56.287 -0.021 0.000 0.948 29 K CB 0.285 32.766 32.500 -0.032 0.000 0.742 29 K HN 0.503 8.739 8.250 -0.023 0.000 0.458 41 G N 2.374 111.173 108.800 -0.001 0.000 2.552 41 G HA2 -0.171 nan 3.960 nan 0.000 0.216 41 G HA3 -0.171 nan 3.960 nan 0.000 0.216 41 G C -1.052 173.847 174.900 -0.001 0.000 1.240 41 G CA 1.709 46.809 45.100 -0.001 0.000 0.796 41 G HN 0.281 8.571 8.290 -0.001 0.000 0.568 42 P HA -0.173 nan 4.420 nan 0.000 0.216 42 P C 1.642 178.942 177.300 0.000 0.000 1.150 42 P CA 2.054 65.154 63.100 0.001 0.000 0.843 42 P CB -0.309 31.392 31.700 0.002 0.000 0.787 43 V N -1.873 118.040 119.914 -0.000 0.000 2.358 43 V HA -0.250 nan 4.120 nan 0.000 0.246 43 V C 2.233 178.320 176.094 -0.012 0.000 1.047 43 V CA 3.728 66.027 62.300 -0.002 0.000 1.035 43 V CB -0.607 31.217 31.823 0.001 0.000 0.658 43 V HN -0.162 8.005 8.190 0.000 0.023 0.452 44 V N 0.130 120.037 119.914 -0.011 0.000 2.407 44 V HA -0.518 nan 4.120 nan 0.000 0.248 44 V C 1.757 177.839 176.094 -0.019 0.000 1.055 44 V CA 4.517 66.808 62.300 -0.016 0.000 1.049 44 V CB -1.102 30.715 31.823 -0.010 0.000 0.662 44 V HN -0.348 7.837 8.190 -0.007 0.000 0.455 45 K N -1.097 119.296 120.400 -0.013 0.000 2.057 45 K HA -0.366 nan 4.320 nan 0.000 0.207 45 K C 2.173 178.760 176.600 -0.022 0.000 1.049 45 K CA 3.532 59.813 56.287 -0.010 0.000 0.931 45 K CB -0.234 32.265 32.500 -0.001 0.000 0.714 45 K HN -0.324 7.913 8.250 -0.009 0.008 0.440 46 K N -1.037 119.346 120.400 -0.029 0.000 2.097 46 K HA -0.214 nan 4.320 nan 0.000 0.205 46 K C 2.632 179.145 176.600 -0.145 0.000 1.050 46 K CA 2.148 58.397 56.287 -0.062 0.000 0.938 46 K CB -0.401 32.086 32.500 -0.022 0.000 0.718 46 K HN -0.607 7.552 8.250 -0.018 0.080 0.442 47 I N 0.058 120.568 120.570 -0.099 0.000 2.286 47 I HA -0.521 nan 4.170 nan 0.000 0.248 47 I C 1.997 178.049 176.117 -0.108 0.000 1.115 47 I CA 4.033 65.266 61.300 -0.111 0.000 1.392 47 I CB -0.386 37.576 38.000 -0.063 0.000 1.065 47 I HN 0.486 8.479 8.210 -0.061 0.180 0.418 48 R N -1.915 118.544 120.500 -0.068 0.000 2.090 48 R HA -0.315 nan 4.340 nan 0.000 0.228 48 R C 2.184 178.467 176.300 -0.029 0.000 1.110 48 R CA 3.592 59.670 56.100 -0.036 0.000 0.973 48 R CB -0.435 29.857 30.300 -0.014 0.000 0.869 48 R HN -0.186 7.957 8.270 -0.056 0.094 0.440 49 E N 0.668 120.839 120.200 -0.048 0.000 2.077 49 E HA -0.309 nan 4.350 nan 0.000 0.193 49 E C 2.169 178.752 176.600 -0.029 0.000 0.989 49 E CA 3.056 59.457 56.400 0.002 0.000 0.800 49 E CB -0.172 29.540 29.700 0.021 0.000 0.746 49 E HN -0.309 7.938 8.360 -0.063 0.075 0.452 50 M N -0.218 119.181 119.600 -0.335 0.000 2.117 50 M HA -0.432 nan 4.480 nan 0.000 0.262 50 M C 2.062 178.351 176.300 -0.017 0.000 1.065 50 M CA 3.973 58.998 55.300 -0.458 0.000 1.114 50 M CB -0.027 32.157 32.600 -0.693 0.000 1.361 50 M HN 0.004 8.065 8.290 -0.382 0.000 0.408 51 Q N -1.464 118.321 119.800 -0.026 0.000 2.119 51 Q HA -0.402 nan 4.340 nan 0.000 0.201 51 Q C 2.216 178.270 176.000 0.090 0.000 0.972 51 Q CA 3.296 59.120 55.803 0.034 0.000 0.847 51 Q CB -0.236 28.504 28.738 0.004 0.000 0.903 51 Q HN -0.148 7.996 8.270 -0.081 0.077 0.433 52 K N 0.694 121.157 120.400 0.105 0.000 2.025 52 K HA -0.228 nan 4.320 nan 0.000 0.207 52 K C 2.728 179.436 176.600 0.180 0.000 1.049 52 K CA 2.228 58.588 56.287 0.122 0.000 0.933 52 K CB -0.476 32.094 32.500 0.116 0.000 0.714 52 K HN -0.321 7.965 8.250 0.081 0.012 0.438 53 F N 0.691 120.716 119.950 0.126 0.000 2.146 53 F HA -0.219 nan 4.527 nan 0.000 0.298 53 F C 1.046 176.971 175.800 0.207 0.000 1.096 53 F CA 3.181 61.290 58.000 0.182 0.000 1.275 53 F CB 0.780 39.944 39.000 0.273 0.000 1.008 53 F HN -0.307 8.225 8.300 0.385 0.000 0.480 54 L N -3.344 118.118 121.223 0.398 0.000 2.612 54 L HA 0.053 nan 4.340 nan 0.000 0.230 54 L C 0.111 177.164 176.870 0.304 0.000 1.140 54 L CA -0.346 54.704 54.840 0.350 0.000 0.896 54 L CB -0.247 41.980 42.059 0.280 0.000 1.065 54 L HN -0.171 8.290 8.230 0.385 0.000 0.447 55 G N -1.589 107.325 108.800 0.190 0.000 2.176 55 G HA2 -0.418 nan 3.960 nan 0.000 0.252 55 G HA3 -0.418 nan 3.960 nan 0.000 0.252 55 G C -0.583 174.369 174.900 0.086 0.000 1.024 55 G CA 0.566 45.734 45.100 0.114 0.000 0.755 55 G HN -0.582 7.736 8.290 0.166 0.072 0.507 56 L N -2.750 118.523 121.223 0.083 0.000 2.578 56 L HA 0.193 nan 4.340 nan 0.000 0.259 56 L C -0.371 176.520 176.870 0.035 0.000 1.082 56 L CA -1.812 53.060 54.840 0.052 0.000 0.843 56 L CB 1.493 43.578 42.059 0.043 0.000 1.535 56 L HN -0.350 7.939 8.230 0.099 0.000 0.510 57 E N -0.441 119.771 120.200 0.021 0.000 2.194 57 E HA 0.008 nan 4.350 nan 0.000 0.284 57 E C -0.542 176.065 176.600 0.011 0.000 1.035 57 E CA -0.598 55.811 56.400 0.014 0.000 0.836 57 E CB 0.559 30.264 29.700 0.008 0.000 1.070 57 E HN 0.228 8.598 8.360 0.017 0.000 0.401 58 V N 6.723 126.645 119.914 0.013 0.000 2.180 58 V HA -0.066 nan 4.120 nan 0.000 0.238 58 V C 0.401 176.497 176.094 0.003 0.000 1.337 58 V CA 0.462 62.768 62.300 0.010 0.000 1.338 58 V CB -2.943 28.890 31.823 0.016 0.000 1.431 58 V HN 0.725 8.924 8.190 0.016 0.000 0.498 59 T N 1.970 116.523 114.554 -0.002 0.000 3.082 59 T HA 0.171 nan 4.350 nan 0.000 0.235 59 T C 0.876 175.572 174.700 -0.008 0.000 0.991 59 T CA 0.524 62.621 62.100 -0.004 0.000 1.220 59 T CB 1.483 70.347 68.868 -0.006 0.000 0.909 59 T HN 0.277 8.482 8.240 -0.004 0.033 0.424 60 G N 1.891 110.683 108.800 -0.014 0.000 2.227 60 G HA2 -0.173 nan 3.960 nan 0.000 0.168 60 G HA3 -0.173 nan 3.960 nan 0.000 0.168 60 G C -1.314 173.575 174.900 -0.018 0.000 1.006 60 G CA -0.548 44.541 45.100 -0.017 0.000 0.684 60 G HN -0.404 8.052 8.290 -0.016 -0.176 0.489 61 K N -0.024 120.366 120.400 -0.018 0.000 2.281 61 K HA 0.257 nan 4.320 nan 0.000 0.242 61 K C -0.597 175.989 176.600 -0.023 0.000 0.971 61 K CA -2.180 54.096 56.287 -0.017 0.000 0.834 61 K CB 2.768 35.261 32.500 -0.012 0.000 1.181 61 K HN -0.576 7.664 8.250 -0.017 0.000 0.435 62 L N 4.778 125.988 121.223 -0.022 0.000 2.376 62 L HA -0.060 nan 4.340 nan 0.000 0.250 62 L C -0.732 176.124 176.870 -0.024 0.000 1.335 62 L CA -0.031 54.793 54.840 -0.028 0.000 1.214 62 L CB -1.689 40.355 42.059 -0.025 0.000 1.395 62 L HN 0.415 8.634 8.230 -0.018 0.000 0.424 63 D N 2.823 123.209 120.400 -0.023 0.000 2.354 63 D HA 0.013 nan 4.640 nan 0.000 0.238 63 D C 0.718 177.007 176.300 -0.019 0.000 1.250 63 D CA 0.174 54.164 54.000 -0.017 0.000 0.911 63 D CB 0.709 41.500 40.800 -0.014 0.000 1.163 63 D HN -0.204 8.105 8.370 -0.026 0.046 0.456 64 S N -0.655 115.038 115.700 -0.013 0.000 2.368 64 S HA -0.376 nan 4.470 nan 0.000 0.225 64 S C 1.597 176.189 174.600 -0.014 0.000 1.030 64 S CA 3.136 61.330 58.200 -0.011 0.000 0.999 64 S CB 0.099 63.295 63.200 -0.006 0.000 0.844 64 S HN 0.242 8.547 8.310 -0.010 0.000 0.459 65 D N 1.622 122.015 120.400 -0.011 0.000 2.178 65 D HA -0.225 nan 4.640 nan 0.000 0.201 65 D C 1.856 178.144 176.300 -0.020 0.000 0.980 65 D CA 3.356 57.351 54.000 -0.009 0.000 0.842 65 D CB -0.632 40.167 40.800 -0.001 0.000 0.948 65 D HN 0.228 8.593 8.370 -0.009 0.000 0.472 66 T N 2.262 116.797 114.554 -0.031 0.000 2.770 66 T HA -0.172 nan 4.350 nan 0.000 0.263 66 T C 2.246 176.894 174.700 -0.087 0.000 1.039 66 T CA 4.395 66.460 62.100 -0.058 0.000 1.142 66 T CB -0.200 68.633 68.868 -0.059 0.000 0.868 66 T HN -0.124 7.987 8.240 -0.026 0.113 0.435 67 L N -0.211 120.973 121.223 -0.066 0.000 2.191 67 L HA -0.357 nan 4.340 nan 0.000 0.212 67 L C 1.054 177.889 176.870 -0.059 0.000 1.103 67 L CA 3.120 57.919 54.840 -0.067 0.000 0.769 67 L CB -0.306 41.730 42.059 -0.038 0.000 0.908 67 L HN -0.155 8.046 8.230 -0.047 0.000 0.438 68 E N -1.028 119.147 120.200 -0.042 0.000 2.046 68 E HA -0.207 nan 4.350 nan 0.000 0.190 68 E C 2.858 179.440 176.600 -0.030 0.000 0.982 68 E CA 2.837 59.223 56.400 -0.024 0.000 0.800 68 E CB 0.449 30.143 29.700 -0.010 0.000 0.756 68 E HN -0.745 7.566 8.360 -0.037 0.027 0.449 69 V N 1.119 121.008 119.914 -0.043 0.000 2.380 69 V HA -0.366 nan 4.120 nan 0.000 0.251 69 V C 2.493 178.540 176.094 -0.078 0.000 1.063 69 V CA 3.940 66.218 62.300 -0.037 0.000 1.055 69 V CB -0.398 31.410 31.823 -0.025 0.000 0.657 69 V HN -0.356 7.808 8.190 -0.043 0.000 0.455 70 M N -4.338 115.145 119.600 -0.194 0.000 2.557 70 M HA -0.259 nan 4.480 nan 0.000 0.259 70 M C 1.008 177.308 176.300 0.000 0.000 1.086 70 M CA 2.584 57.698 55.300 -0.310 0.000 1.096 70 M CB -0.198 32.104 32.600 -0.498 0.000 1.424 70 M HN -0.729 7.434 8.290 -0.188 0.015 0.488 71 R N -4.504 116.004 120.500 0.013 0.000 2.312 71 R HA 0.126 nan 4.340 nan 0.000 0.205 71 R C -0.183 176.153 176.300 0.061 0.000 0.904 71 R CA -0.132 56.000 56.100 0.053 0.000 1.052 71 R CB 0.783 31.100 30.300 0.028 0.000 1.014 71 R HN -0.500 7.578 8.270 -0.019 0.181 0.503 72 K N 0.661 121.095 120.400 0.057 0.000 2.298 72 K HA 0.079 nan 4.320 nan 0.000 0.280 72 K C -2.094 174.542 176.600 0.059 0.000 1.032 72 K CA -1.600 54.718 56.287 0.050 0.000 0.958 72 K CB -0.117 32.403 32.500 0.034 0.000 0.978 72 K HN -0.855 7.253 8.250 0.048 0.171 0.472 73 P HA -0.005 nan 4.420 nan 0.000 0.265 73 P C -1.573 175.732 177.300 0.009 0.000 1.193 73 P CA 0.236 63.345 63.100 0.016 0.000 0.765 73 P CB 0.489 32.175 31.700 -0.024 0.000 0.823 74 R N -0.834 119.649 120.500 -0.029 0.000 2.870 74 R HA 0.805 nan 4.340 nan 0.000 0.262 74 R C -1.751 174.495 176.300 -0.090 0.000 1.112 74 R CA -1.796 54.244 56.100 -0.100 0.000 0.976 74 R CB 2.065 32.244 30.300 -0.202 0.000 1.261 74 R HN 0.492 8.641 8.270 -0.014 0.113 0.453 75 C N -0.118 119.100 119.300 -0.136 0.000 2.536 75 C HA 0.442 nan 4.460 nan 0.000 0.396 75 C C 1.128 176.163 174.990 0.075 0.000 1.279 75 C CA -0.841 58.188 59.018 0.019 0.000 2.148 75 C CB 0.222 28.053 27.740 0.152 0.000 2.584 75 C HN 0.143 8.229 8.230 -0.241 0.000 0.579 76 G N 5.480 114.419 108.800 0.231 0.000 2.650 76 G HA2 -0.135 nan 3.960 nan 0.000 0.214 76 G HA3 -0.135 nan 3.960 nan 0.000 0.214 76 G C -0.549 174.501 174.900 0.249 0.000 1.136 76 G CA 0.359 45.678 45.100 0.365 0.000 0.789 76 G HN 0.521 8.969 8.290 0.263 0.000 0.536 77 V N 4.240 124.135 119.914 -0.031 0.000 2.637 77 V HA 0.101 nan 4.120 nan 0.000 0.296 77 V C -1.574 174.341 176.094 -0.299 0.000 1.046 77 V CA -3.145 58.775 62.300 -0.633 0.000 1.066 77 V CB -0.069 31.112 31.823 -1.069 0.000 0.968 77 V HN -0.653 7.529 8.190 0.090 0.062 0.483 78 P HA -0.005 nan 4.420 nan 0.000 0.269 78 P C -0.662 176.482 177.300 -0.260 0.000 1.217 78 P CA -0.102 62.853 63.100 -0.242 0.000 0.783 78 P CB 0.838 32.337 31.700 -0.335 0.000 0.898 79 D N -0.243 119.883 120.400 -0.457 0.000 2.301 79 D HA 0.076 nan 4.640 nan 0.000 0.206 79 D C 1.171 177.043 176.300 -0.714 0.000 0.979 79 D CA 2.184 55.786 54.000 -0.664 0.000 0.874 79 D CB 0.749 40.807 40.800 -1.238 0.000 0.968 79 D HN 0.180 8.080 8.370 -0.604 0.109 0.510 80 V N -4.828 114.728 119.914 -0.597 0.000 2.370 80 V HA 0.413 nan 4.120 nan 0.000 0.279 80 V C -0.686 175.246 176.094 -0.269 0.000 1.280 80 V CA -1.806 60.274 62.300 -0.366 0.000 1.392 80 V CB -2.386 29.298 31.823 -0.232 0.000 1.464 80 V HN -0.838 6.969 8.190 -0.638 0.000 0.525 81 G N 2.942 111.594 108.800 -0.246 0.000 2.247 81 G HA2 -0.046 nan 3.960 nan 0.000 0.229 81 G HA3 -0.046 nan 3.960 nan 0.000 0.229 81 G C -2.187 172.756 174.900 0.072 0.000 1.345 81 G CA -0.417 44.612 45.100 -0.118 0.000 1.100 81 G HN -0.814 7.274 8.290 -0.246 0.055 0.473 82 H N -1.338 117.719 119.070 -0.021 0.000 2.864 82 H HA 0.399 nan 4.556 nan 0.000 0.354 82 H C -0.867 174.382 175.328 -0.133 0.000 1.208 82 H CA -2.487 53.520 56.048 -0.069 0.000 1.191 82 H CB 2.151 31.973 29.762 0.100 0.000 1.889 82 H HN -0.011 8.000 8.280 -0.449 0.000 0.574 83 F N -0.636 119.250 119.950 -0.106 0.000 2.506 83 F HA -0.034 nan 4.527 nan 0.000 0.371 83 F C 1.216 176.956 175.800 -0.100 0.000 1.078 83 F CA -0.361 57.544 58.000 -0.158 0.000 1.195 83 F CB 0.133 39.121 39.000 -0.019 0.000 1.099 83 F HN 0.311 8.595 8.300 -0.027 0.000 0.548 84 R N 5.290 125.788 120.500 -0.003 0.000 2.115 84 R HA -0.194 nan 4.340 nan 0.000 0.230 84 R C 1.142 177.351 176.300 -0.151 0.000 1.111 84 R CA 2.553 58.596 56.100 -0.093 0.000 0.976 84 R CB -0.256 29.954 30.300 -0.149 0.000 0.870 84 R HN 0.572 8.852 8.270 0.018 0.000 0.445 85 T N -3.979 110.381 114.554 -0.323 0.000 2.904 85 T HA -0.080 nan 4.350 nan 0.000 0.267 85 T C 0.420 174.509 174.700 -1.019 0.000 1.059 85 T CA 1.780 63.364 62.100 -0.860 0.000 1.137 85 T CB 0.362 68.387 68.868 -1.406 0.000 0.879 85 T HN -0.573 7.553 8.240 -0.154 0.022 0.467 86 F N -0.878 119.130 119.950 0.096 0.000 2.710 86 F HA 0.506 nan 4.527 nan 0.000 0.345 86 F C -2.705 173.179 175.800 0.139 0.000 1.362 86 F CA -4.164 53.870 58.000 0.056 0.000 1.175 86 F CB -0.101 38.857 39.000 -0.071 0.000 1.561 86 F HN -0.874 7.372 8.300 -0.091 0.000 0.593 87 P HA -0.150 nan 4.420 nan 0.000 0.215 87 P C -0.131 177.202 177.300 0.054 0.000 1.153 87 P CA 1.085 64.293 63.100 0.181 0.000 0.853 87 P CB 0.285 32.035 31.700 0.085 0.000 0.788 88 G N -2.413 106.406 108.800 0.032 0.000 2.525 88 G HA2 -0.319 nan 3.960 nan 0.000 0.248 88 G HA3 -0.319 nan 3.960 nan 0.000 0.248 88 G C -1.355 173.478 174.900 -0.111 0.000 1.238 88 G CA -0.524 44.544 45.100 -0.052 0.000 0.926 88 G HN -0.334 7.994 8.290 0.064 0.000 0.574 89 I N -3.013 117.445 120.570 -0.187 0.000 2.846 89 I HA 0.404 nan 4.170 nan 0.000 0.307 89 I C -2.133 173.845 176.117 -0.231 0.000 1.053 89 I CA -2.898 58.291 61.300 -0.186 0.000 1.050 89 I CB 2.511 40.404 38.000 -0.179 0.000 1.239 89 I HN 0.180 8.133 8.210 -0.249 0.108 0.439 90 P HA -0.169 nan 4.420 nan 0.000 0.216 90 P C -1.809 175.347 177.300 -0.241 0.000 1.150 90 P CA 1.762 64.750 63.100 -0.187 0.000 0.843 90 P CB 0.287 31.907 31.700 -0.133 0.000 0.787 91 K N -6.640 113.616 120.400 -0.240 0.000 2.579 91 K HA 0.098 nan 4.320 nan 0.000 0.284 91 K C -2.016 174.521 176.600 -0.105 0.000 0.990 91 K CA -1.412 54.751 56.287 -0.207 0.000 0.880 91 K CB 1.833 34.112 32.500 -0.368 0.000 1.488 91 K HN -0.837 7.288 8.250 -0.208 0.000 0.425 92 W N -0.273 121.176 121.300 0.249 0.000 2.190 92 W HA -0.020 nan 4.660 nan 0.000 0.330 92 W C 0.978 177.588 176.519 0.152 0.000 1.299 92 W CA 0.318 57.769 57.345 0.176 0.000 1.215 92 W CB 0.571 30.110 29.460 0.132 0.000 1.147 92 W HN 0.248 8.796 8.180 0.612 0.000 0.563 93 R N 1.941 122.633 120.500 0.321 0.000 2.449 93 R HA -0.013 nan 4.340 nan 0.000 0.262 93 R C -0.796 175.603 176.300 0.164 0.000 1.006 93 R CA 0.501 56.713 56.100 0.187 0.000 1.104 93 R CB -0.220 30.151 30.300 0.120 0.000 1.206 93 R HN 0.220 8.707 8.270 0.363 0.000 0.538 94 K N -3.897 116.618 120.400 0.191 0.000 2.551 94 K HA 0.127 nan 4.320 nan 0.000 0.269 94 K C -1.501 175.066 176.600 -0.055 0.000 0.949 94 K CA -0.933 55.387 56.287 0.055 0.000 0.849 94 K CB 2.632 35.159 32.500 0.045 0.000 1.411 94 K HN -0.385 7.942 8.250 0.307 0.107 0.432 95 T N -6.032 108.379 114.554 -0.239 0.000 3.044 95 T HA 0.050 nan 4.350 nan 0.000 0.250 95 T C -1.031 173.321 174.700 -0.579 0.000 1.081 95 T CA 0.471 62.312 62.100 -0.430 0.000 1.040 95 T CB 0.022 68.611 68.868 -0.466 0.000 0.962 95 T HN 0.339 8.422 8.240 -0.261 0.000 0.506 96 H N 1.466 120.408 119.070 -0.214 0.000 2.661 96 H HA 0.639 nan 4.556 nan 0.000 0.290 96 H C -1.362 173.799 175.328 -0.279 0.000 1.082 96 H CA -2.039 53.866 56.048 -0.238 0.000 1.234 96 H CB -0.609 29.073 29.762 -0.133 0.000 1.387 96 H HN -0.325 7.740 8.280 -0.289 0.042 0.476 97 L N 3.032 124.062 121.223 -0.321 0.000 2.352 97 L HA 0.542 nan 4.340 nan 0.000 0.269 97 L C -0.642 176.178 176.870 -0.083 0.000 1.034 97 L CA -1.273 53.366 54.840 -0.335 0.000 0.806 97 L CB 2.205 43.921 42.059 -0.572 0.000 1.244 97 L HN 0.244 8.199 8.230 -0.458 0.000 0.447 98 T N -3.231 111.297 114.554 -0.043 0.000 2.912 98 T HA 0.836 nan 4.350 nan 0.000 0.288 98 T C -1.467 173.320 174.700 0.145 0.000 1.030 98 T CA -2.393 59.740 62.100 0.055 0.000 1.020 98 T CB 2.113 70.969 68.868 -0.020 0.000 1.056 98 T HN 0.202 8.642 8.240 -0.141 -0.285 0.480 99 Y N -1.732 118.575 120.300 0.012 0.000 2.609 99 Y HA 0.982 nan 4.550 nan 0.000 0.342 99 Y C -3.120 172.745 175.900 -0.057 0.000 1.058 99 Y CA -2.561 55.530 58.100 -0.015 0.000 1.055 99 Y CB 3.395 41.840 38.460 -0.025 0.000 1.292 99 Y HN 0.440 8.681 8.280 -0.066 0.000 0.476 100 R N -0.196 120.299 120.500 -0.008 0.000 2.566 100 R HA 0.517 nan 4.340 nan 0.000 0.271 100 R C -2.316 173.962 176.300 -0.036 0.000 1.071 100 R CA -0.777 55.232 56.100 -0.151 0.000 0.915 100 R CB 4.640 34.875 30.300 -0.107 0.000 1.228 100 R HN 0.406 8.771 8.270 0.158 0.000 0.449 101 I N 6.604 127.106 120.570 -0.114 0.000 2.287 101 I HA 0.089 nan 4.170 nan 0.000 0.290 101 I C -0.087 175.949 176.117 -0.135 0.000 1.069 101 I CA 0.313 61.524 61.300 -0.148 0.000 1.237 101 I CB -0.605 37.221 38.000 -0.289 0.000 1.418 101 I HN 0.634 8.714 8.210 -0.218 0.000 0.481 102 V N 7.686 127.566 119.914 -0.058 0.000 2.295 102 V HA -0.270 nan 4.120 nan 0.000 0.246 102 V C -0.099 176.014 176.094 0.032 0.000 1.049 102 V CA 2.467 64.769 62.300 0.004 0.000 1.024 102 V CB -0.319 31.525 31.823 0.035 0.000 0.648 102 V HN 0.712 8.879 8.190 -0.038 0.000 0.447 103 N N -2.799 115.911 118.700 0.017 0.000 2.902 103 N HA 0.027 nan 4.740 nan 0.000 0.268 103 N C -2.259 173.267 175.510 0.026 0.000 1.450 103 N CA -1.070 52.047 53.050 0.112 0.000 0.819 103 N CB 1.680 40.257 38.487 0.149 0.000 1.540 103 N HN -0.610 7.768 8.380 -0.004 0.000 0.545 104 Y N -5.585 114.732 120.300 0.028 0.000 2.602 104 Y HA 0.094 nan 4.550 nan 0.000 0.342 104 Y C -0.342 175.261 175.900 -0.495 0.000 1.029 104 Y CA -0.647 57.329 58.100 -0.208 0.000 1.080 104 Y CB 2.752 41.120 38.460 -0.154 0.000 1.284 104 Y HN 0.003 8.457 8.280 0.290 0.000 0.485 105 T N 2.218 116.295 114.554 -0.795 0.000 2.837 105 T HA 0.441 nan 4.350 nan 0.000 0.285 105 T C -0.010 174.539 174.700 -0.252 0.000 0.984 105 T CA -4.487 57.221 62.100 -0.653 0.000 1.049 105 T CB 0.204 68.510 68.868 -0.936 0.000 0.947 105 T HN 0.212 7.929 8.240 -0.872 0.000 0.472 106 P HA 0.082 nan 4.420 nan 0.000 0.230 106 P C -0.571 176.701 177.300 -0.047 0.000 1.158 106 P CA 1.485 64.545 63.100 -0.066 0.000 0.769 106 P CB 0.044 31.724 31.700 -0.034 0.000 0.807 107 D N -0.850 119.529 120.400 -0.035 0.000 2.218 107 D HA -0.157 nan 4.640 nan 0.000 0.204 107 D C 0.030 176.331 176.300 0.001 0.000 0.976 107 D CA 2.177 56.181 54.000 0.006 0.000 0.853 107 D CB 0.295 41.138 40.800 0.072 0.000 0.939 107 D HN -0.446 7.845 8.370 -0.049 0.049 0.481 108 L N -2.380 118.826 121.223 -0.027 0.000 2.333 108 L HA 0.371 nan 4.340 nan 0.000 0.263 108 L C -2.506 174.340 176.870 -0.039 0.000 1.014 108 L CA -3.112 51.717 54.840 -0.018 0.000 0.820 108 L CB 2.953 45.009 42.059 -0.005 0.000 1.352 108 L HN -0.910 7.248 8.230 -0.067 0.032 0.421 109 P HA 0.161 nan 4.420 nan 0.000 0.279 109 P C 0.292 177.554 177.300 -0.063 0.000 1.239 109 P CA -0.835 62.232 63.100 -0.055 0.000 0.789 109 P CB 0.829 32.506 31.700 -0.038 0.000 0.933 110 K N 1.783 122.092 120.400 -0.151 0.000 2.107 110 K HA -0.480 nan 4.320 nan 0.000 0.211 110 K C 1.410 177.994 176.600 -0.026 0.000 1.049 110 K CA 4.180 60.321 56.287 -0.243 0.000 0.927 110 K CB -0.608 31.579 32.500 -0.521 0.000 0.714 110 K HN 0.573 8.715 8.250 -0.181 0.000 0.452 111 D N -3.866 116.520 120.400 -0.023 0.000 2.219 111 D HA -0.169 nan 4.640 nan 0.000 0.205 111 D C 1.407 177.731 176.300 0.040 0.000 0.970 111 D CA 2.598 56.612 54.000 0.025 0.000 0.851 111 D CB -1.240 39.564 40.800 0.007 0.000 0.943 111 D HN 0.098 8.419 8.370 -0.054 0.017 0.488 112 A N -0.863 121.973 122.820 0.027 0.000 1.929 112 A HA -0.163 nan 4.320 nan 0.000 0.216 112 A C 2.288 179.896 177.584 0.040 0.000 1.176 112 A CA 2.893 54.945 52.037 0.025 0.000 0.628 112 A CB -0.305 18.704 19.000 0.015 0.000 0.816 112 A HN -0.101 7.925 8.150 0.011 0.130 0.444 113 V N -0.579 119.378 119.914 0.071 0.000 2.307 113 V HA -0.508 nan 4.120 nan 0.000 0.245 113 V C 1.808 177.948 176.094 0.078 0.000 1.045 113 V CA 4.597 66.939 62.300 0.070 0.000 1.024 113 V CB -0.967 30.947 31.823 0.153 0.000 0.651 113 V HN -0.436 7.804 8.190 0.083 0.000 0.449 114 D N -0.506 119.987 120.400 0.154 0.000 2.104 114 D HA -0.327 nan 4.640 nan 0.000 0.194 114 D C 2.653 178.999 176.300 0.078 0.000 0.994 114 D CA 3.709 57.791 54.000 0.138 0.000 0.830 114 D CB -0.754 40.152 40.800 0.176 0.000 0.959 114 D HN -0.111 8.384 8.370 0.207 0.000 0.452 115 S N 0.760 116.493 115.700 0.055 0.000 2.356 115 S HA -0.329 nan 4.470 nan 0.000 0.223 115 S C 1.869 176.473 174.600 0.007 0.000 1.032 115 S CA 3.251 61.465 58.200 0.022 0.000 1.005 115 S CB -0.043 63.158 63.200 0.003 0.000 0.867 115 S HN -0.160 8.186 8.310 0.061 0.000 0.449 116 A N 1.831 124.660 122.820 0.016 0.000 1.883 116 A HA -0.259 nan 4.320 nan 0.000 0.217 116 A C 2.145 179.765 177.584 0.060 0.000 1.186 116 A CA 3.209 55.278 52.037 0.053 0.000 0.624 116 A CB -0.735 18.288 19.000 0.039 0.000 0.822 116 A HN -0.223 7.939 8.150 0.019 0.000 0.444 117 V N -1.698 118.202 119.914 -0.024 0.000 2.358 117 V HA -0.493 nan 4.120 nan 0.000 0.246 117 V C 2.348 178.368 176.094 -0.124 0.000 1.047 117 V CA 4.490 66.733 62.300 -0.096 0.000 1.035 117 V CB -1.021 30.726 31.823 -0.126 0.000 0.658 117 V HN 0.171 8.347 8.190 -0.023 0.000 0.452 118 E N -0.648 119.517 120.200 -0.058 0.000 2.077 118 E HA -0.404 nan 4.350 nan 0.000 0.193 118 E C 2.566 179.152 176.600 -0.023 0.000 0.989 118 E CA 3.532 59.902 56.400 -0.050 0.000 0.800 118 E CB -0.305 29.418 29.700 0.038 0.000 0.746 118 E HN 0.018 8.373 8.360 -0.008 0.000 0.452 119 K N -1.378 119.031 120.400 0.015 0.000 2.148 119 K HA -0.262 nan 4.320 nan 0.000 0.204 119 K C 2.334 179.059 176.600 0.208 0.000 1.050 119 K CA 2.856 59.166 56.287 0.038 0.000 0.942 119 K CB -0.236 32.180 32.500 -0.139 0.000 0.724 119 K HN 0.180 8.436 8.250 0.010 0.000 0.446 120 A N -0.560 122.395 122.820 0.225 0.000 1.930 120 A HA -0.154 nan 4.320 nan 0.000 0.217 120 A C 2.250 179.863 177.584 0.048 0.000 1.175 120 A CA 2.801 54.921 52.037 0.138 0.000 0.627 120 A CB -0.684 18.332 19.000 0.027 0.000 0.815 120 A HN -0.498 7.646 8.150 0.166 0.106 0.443 121 L N -2.653 118.511 121.223 -0.098 0.000 2.109 121 L HA -0.381 nan 4.340 nan 0.000 0.207 121 L C 1.907 178.785 176.870 0.013 0.000 1.086 121 L CA 2.465 57.146 54.840 -0.265 0.000 0.760 121 L CB -0.351 41.301 42.059 -0.678 0.000 0.910 121 L HN -0.348 7.798 8.230 -0.140 0.000 0.437 122 K N 0.258 120.684 120.400 0.043 0.000 2.103 122 K HA -0.367 nan 4.320 nan 0.000 0.207 122 K C 2.134 178.784 176.600 0.084 0.000 1.048 122 K CA 3.690 60.035 56.287 0.097 0.000 0.930 122 K CB -0.155 32.385 32.500 0.067 0.000 0.716 122 K HN -0.326 7.927 8.250 0.006 0.000 0.444 123 V N -2.470 117.456 119.914 0.020 0.000 2.324 123 V HA -0.337 nan 4.120 nan 0.000 0.250 123 V C 1.855 177.815 176.094 -0.222 0.000 1.060 123 V CA 4.062 66.284 62.300 -0.130 0.000 1.042 123 V CB -0.682 30.989 31.823 -0.254 0.000 0.650 123 V HN -0.530 7.678 8.190 0.047 0.010 0.450 124 W N -3.157 118.218 121.300 0.125 0.000 2.523 124 W HA -0.158 nan 4.660 nan 0.000 0.278 124 W C 2.204 178.825 176.519 0.169 0.000 1.236 124 W CA 2.185 59.615 57.345 0.143 0.000 1.306 124 W CB 0.174 29.723 29.460 0.150 0.000 1.101 124 W HN -0.778 7.337 8.180 0.061 0.101 0.577 125 E N -0.265 120.173 120.200 0.396 0.000 2.077 125 E HA -0.412 nan 4.350 nan 0.000 0.193 125 E C 2.829 179.526 176.600 0.161 0.000 0.989 125 E CA 3.473 60.037 56.400 0.272 0.000 0.800 125 E CB -0.516 29.340 29.700 0.261 0.000 0.746 125 E HN -0.104 8.414 8.360 0.392 0.078 0.452 126 E N -1.074 119.204 120.200 0.130 0.000 2.130 126 E HA -0.274 nan 4.350 nan 0.000 0.196 126 E C 1.454 178.101 176.600 0.078 0.000 0.998 126 E CA 2.631 59.079 56.400 0.080 0.000 0.806 126 E CB 0.110 29.837 29.700 0.045 0.000 0.738 126 E HN -0.268 8.162 8.360 0.137 0.011 0.459 127 V N -8.670 111.308 119.914 0.107 0.000 3.376 127 V HA 0.351 nan 4.120 nan 0.000 0.313 127 V C -0.655 175.523 176.094 0.141 0.000 1.393 127 V CA -0.729 61.637 62.300 0.111 0.000 1.125 127 V CB -0.109 31.780 31.823 0.110 0.000 1.037 127 V HN -0.482 7.765 8.190 0.140 0.027 0.440 128 T N -1.983 112.653 114.554 0.136 0.000 2.787 128 T HA 0.477 nan 4.350 nan 0.000 0.297 128 T C -2.742 171.990 174.700 0.054 0.000 1.221 128 T CA -2.172 59.999 62.100 0.118 0.000 1.006 128 T CB 1.360 70.308 68.868 0.134 0.000 1.328 128 T HN -0.382 7.880 8.240 0.128 0.055 0.509 129 P HA 0.306 nan 4.420 nan 0.000 0.256 129 P C -1.378 175.849 177.300 -0.121 0.000 1.384 129 P CA -0.244 62.842 63.100 -0.024 0.000 0.879 129 P CB -0.128 31.564 31.700 -0.013 0.000 1.403 130 L N 0.254 121.374 121.223 -0.172 0.000 2.395 130 L HA 0.155 nan 4.340 nan 0.000 0.269 130 L C -0.035 176.629 176.870 -0.343 0.000 1.133 130 L CA -0.014 54.603 54.840 -0.370 0.000 0.812 130 L CB 0.977 42.728 42.059 -0.514 0.000 1.125 130 L HN -0.795 7.270 8.230 -0.098 0.106 0.452 131 T N -2.781 111.500 114.554 -0.455 0.000 2.907 131 T HA 0.588 nan 4.350 nan 0.000 0.292 131 T C -1.637 172.743 174.700 -0.533 0.000 1.043 131 T CA -1.965 59.974 62.100 -0.268 0.000 1.003 131 T CB 3.197 72.091 68.868 0.043 0.000 1.084 131 T HN 0.252 8.176 8.240 -0.526 0.000 0.483 132 F N 0.916 120.907 119.950 0.069 0.000 2.518 132 F HA 0.591 nan 4.527 nan 0.000 0.323 132 F C -0.679 175.240 175.800 0.199 0.000 1.129 132 F CA -1.382 56.689 58.000 0.118 0.000 0.920 132 F CB 2.643 41.692 39.000 0.082 0.000 1.160 132 F HN -0.214 8.421 8.300 0.191 -0.221 0.440 133 S N 3.876 119.760 115.700 0.308 0.000 2.482 133 S HA 0.327 nan 4.470 nan 0.000 0.303 133 S C -1.545 173.018 174.600 -0.061 0.000 1.091 133 S CA -0.877 57.410 58.200 0.145 0.000 1.057 133 S CB 2.446 65.675 63.200 0.047 0.000 1.031 133 S HN 0.394 8.860 8.310 0.259 0.000 0.485 134 R N 5.789 126.132 120.500 -0.262 0.000 2.308 134 R HA 0.399 nan 4.340 nan 0.000 0.305 134 R C -0.950 175.113 176.300 -0.394 0.000 1.053 134 R CA -0.032 55.604 56.100 -0.775 0.000 0.957 134 R CB 0.655 30.488 30.300 -0.778 0.000 1.022 134 R HN 0.367 8.601 8.270 -0.059 0.000 0.461 135 L N 5.432 126.394 121.223 -0.436 0.000 2.334 135 L HA 0.212 nan 4.340 nan 0.000 0.276 135 L C -1.129 175.600 176.870 -0.233 0.000 1.014 135 L CA -0.835 53.908 54.840 -0.162 0.000 0.815 135 L CB 1.960 43.960 42.059 -0.098 0.000 1.268 135 L HN 0.605 8.469 8.230 -0.610 0.000 0.428 136 Y N -1.541 118.718 120.300 -0.068 0.000 2.467 136 Y HA 0.015 nan 4.550 nan 0.000 0.250 136 Y C -1.018 174.877 175.900 -0.008 0.000 1.155 136 Y CA -0.375 57.708 58.100 -0.029 0.000 1.249 136 Y CB 0.692 39.144 38.460 -0.012 0.000 1.146 136 Y HN 0.305 8.774 8.280 0.314 0.000 0.524 137 E N -3.873 116.392 120.200 0.107 0.000 2.388 137 E HA 0.038 nan 4.350 nan 0.000 0.280 137 E C -0.828 175.796 176.600 0.039 0.000 1.019 137 E CA -0.491 55.950 56.400 0.068 0.000 0.806 137 E CB 2.790 32.533 29.700 0.071 0.000 1.246 137 E HN -0.746 7.609 8.360 0.086 0.056 0.443 138 G N 0.348 109.167 108.800 0.031 0.000 2.660 138 G HA2 -0.303 nan 3.960 nan 0.000 0.247 138 G HA3 -0.303 nan 3.960 nan 0.000 0.247 138 G C -2.110 172.802 174.900 0.021 0.000 1.328 138 G CA -0.666 44.448 45.100 0.024 0.000 0.884 138 G HN 0.255 8.565 8.290 0.034 0.000 0.531 139 E N 0.533 120.746 120.200 0.022 0.000 2.046 139 E HA 0.204 nan 4.350 nan 0.000 0.279 139 E C -1.054 175.561 176.600 0.025 0.000 0.989 139 E CA -1.296 55.120 56.400 0.028 0.000 0.798 139 E CB 0.231 29.950 29.700 0.033 0.000 1.086 139 E HN 0.119 8.492 8.360 0.021 0.000 0.399 140 A N 6.573 129.406 122.820 0.023 0.000 2.252 140 A HA 0.189 nan 4.320 nan 0.000 0.305 140 A C -0.470 177.139 177.584 0.042 0.000 1.097 140 A CA -1.139 50.907 52.037 0.015 0.000 0.849 140 A CB 1.344 20.343 19.000 -0.003 0.000 1.142 140 A HN 0.075 8.240 8.150 0.026 0.000 0.499 141 D N -0.968 119.438 120.400 0.009 0.000 2.097 141 D HA -0.139 nan 4.640 nan 0.000 0.197 141 D C 0.534 176.902 176.300 0.114 0.000 0.984 141 D CA 3.103 57.100 54.000 -0.005 0.000 0.826 141 D CB 0.825 41.415 40.800 -0.351 0.000 0.973 141 D HN -0.153 8.118 8.370 -0.017 0.089 0.460 142 I N 0.703 121.334 120.570 0.102 0.000 2.354 142 I HA 0.080 nan 4.170 nan 0.000 0.286 142 I C -1.823 174.385 176.117 0.152 0.000 1.007 142 I CA -0.781 60.616 61.300 0.162 0.000 1.167 142 I CB 0.840 38.926 38.000 0.143 0.000 1.320 142 I HN -0.275 7.982 8.210 0.078 0.000 0.458 143 M N 6.610 126.299 119.600 0.147 0.000 2.180 143 M HA 0.568 nan 4.480 nan 0.000 0.350 143 M C -1.235 175.153 176.300 0.147 0.000 1.125 143 M CA -1.149 54.227 55.300 0.128 0.000 1.031 143 M CB 1.352 34.024 32.600 0.119 0.000 1.623 143 M HN -0.004 8.656 8.290 0.163 -0.272 0.451 144 I N 5.236 125.872 120.570 0.109 0.000 2.377 144 I HA 0.613 nan 4.170 nan 0.000 0.293 144 I C -1.550 174.581 176.117 0.023 0.000 0.987 144 I CA -0.853 60.505 61.300 0.097 0.000 1.185 144 I CB 0.889 38.917 38.000 0.046 0.000 1.341 144 I HN 0.887 9.147 8.210 0.083 0.000 0.455 145 S N 4.071 119.784 115.700 0.021 0.000 2.570 145 S HA 0.698 nan 4.470 nan 0.000 0.270 145 S C -1.344 173.134 174.600 -0.204 0.000 1.149 145 S CA -1.579 56.596 58.200 -0.042 0.000 0.837 145 S CB 3.037 66.249 63.200 0.020 0.000 1.124 145 S HN 0.404 8.789 8.310 0.125 0.000 0.465 146 F N 0.533 120.494 119.950 0.018 0.000 2.443 146 F HA 0.701 nan 4.527 nan 0.000 0.335 146 F C -0.643 175.163 175.800 0.010 0.000 1.104 146 F CA -0.916 57.101 58.000 0.028 0.000 1.013 146 F CB 2.217 41.205 39.000 -0.019 0.000 1.136 146 F HN 0.291 9.161 8.300 0.305 -0.387 0.470 147 A N 3.082 125.995 122.820 0.154 0.000 2.594 147 A HA 0.544 nan 4.320 nan 0.000 0.291 147 A C -2.701 175.009 177.584 0.211 0.000 1.105 147 A CA -1.443 50.656 52.037 0.103 0.000 0.694 147 A CB 4.010 22.912 19.000 -0.163 0.000 1.291 147 A HN 0.941 9.184 8.150 0.154 0.000 0.410 148 V N -4.786 115.270 119.914 0.237 0.000 2.789 148 V HA 0.536 nan 4.120 nan 0.000 0.311 148 V C -0.760 175.528 176.094 0.323 0.000 1.073 148 V CA -2.584 59.880 62.300 0.274 0.000 0.921 148 V CB 1.913 33.837 31.823 0.169 0.000 1.009 148 V HN 0.078 8.386 8.190 0.196 0.000 0.426 149 R N 1.138 121.859 120.500 0.369 0.000 3.815 149 R HA -0.436 nan 4.340 nan 0.000 0.470 149 R C -0.196 176.282 176.300 0.297 0.000 0.241 149 R CA 1.186 57.461 56.100 0.291 0.000 1.481 149 R CB -1.410 28.995 30.300 0.176 0.000 0.988 149 R HN 0.531 9.048 8.270 0.412 0.000 0.570 150 E N 1.928 122.220 120.200 0.153 0.000 2.351 150 E HA -0.054 nan 4.350 nan 0.000 0.266 150 E C -0.051 176.606 176.600 0.095 0.000 1.031 150 E CA 1.368 57.794 56.400 0.043 0.000 0.911 150 E CB -0.948 28.745 29.700 -0.012 0.000 0.986 150 E HN 0.313 8.746 8.360 0.122 0.000 0.446 151 H N 2.766 121.811 119.070 -0.041 0.000 2.665 151 H HA 0.160 nan 4.556 nan 0.000 0.248 151 H C 0.181 175.462 175.328 -0.079 0.000 1.175 151 H CA -0.719 55.301 56.048 -0.047 0.000 0.952 151 H CB -0.629 29.105 29.762 -0.046 0.000 1.883 151 H HN 0.492 8.518 8.280 -0.422 0.000 0.623 152 G N 1.744 110.429 108.800 -0.193 0.000 2.258 152 G HA2 -0.305 nan 3.960 nan 0.000 0.233 152 G HA3 -0.305 nan 3.960 nan 0.000 0.233 152 G C -1.346 173.368 174.900 -0.310 0.000 1.006 152 G CA 0.373 45.350 45.100 -0.204 0.000 0.620 152 G HN 0.111 8.274 8.290 -0.213 0.000 0.511 153 D N -1.841 118.333 120.400 -0.377 0.000 0.000 153 D HA 0.047 nan 4.640 nan 0.000 0.000 153 D C 0.299 176.329 176.300 -0.449 0.000 0.000 153 D CA -1.862 51.952 54.000 -0.309 0.000 0.000 153 D CB 0.988 41.757 40.800 -0.051 0.000 0.000 153 D HN -0.546 7.438 8.370 -0.527 0.070 0.000 154 F N -3.566 116.170 119.950 -0.356 0.000 2.748 154 F HA 0.053 nan 4.527 nan 0.000 0.299 154 F C 0.093 175.394 175.800 -0.832 0.000 1.154 154 F CA 1.248 58.869 58.000 -0.631 0.000 1.446 154 F CB 0.454 38.974 39.000 -0.799 0.000 1.112 154 F HN 0.131 8.514 8.300 0.139 0.000 0.584 155 Y N -1.092 119.147 120.300 -0.102 0.000 2.944 155 Y HA 0.245 nan 4.550 nan 0.000 0.335 155 Y C -2.131 173.686 175.900 -0.138 0.000 1.075 155 Y CA -3.830 54.199 58.100 -0.118 0.000 1.240 155 Y CB -0.770 37.547 38.460 -0.239 0.000 1.167 155 Y HN -0.683 7.549 8.280 -0.287 -0.124 0.555 156 P HA -0.010 nan 4.420 nan 0.000 0.271 156 P C -1.264 176.130 177.300 0.157 0.000 1.218 156 P CA -0.451 62.649 63.100 -0.000 0.000 0.780 156 P CB 0.439 32.150 31.700 0.019 0.000 0.901 157 F N 0.670 120.827 119.950 0.344 0.000 2.426 157 F HA -0.120 nan 4.527 nan 0.000 0.309 157 F C 0.486 176.387 175.800 0.167 0.000 1.246 157 F CA 0.141 58.285 58.000 0.240 0.000 1.229 157 F CB 0.958 40.059 39.000 0.169 0.000 1.255 157 F HN 0.170 8.580 8.300 0.351 0.101 0.558 158 D N -2.570 118.054 120.400 0.373 0.000 2.720 158 D HA 0.049 nan 4.640 nan 0.000 0.285 158 D C 0.323 176.710 176.300 0.146 0.000 1.359 158 D CA -1.579 52.553 54.000 0.220 0.000 0.818 158 D CB 0.279 41.200 40.800 0.202 0.000 1.108 158 D HN -0.141 8.612 8.370 0.429 -0.126 0.474 159 G N 1.485 110.365 108.800 0.133 0.000 2.750 159 G HA2 -0.316 nan 3.960 nan 0.000 0.228 159 G HA3 -0.316 nan 3.960 nan 0.000 0.228 159 G C -2.469 172.444 174.900 0.021 0.000 1.367 159 G CA -0.662 44.480 45.100 0.070 0.000 0.871 159 G HN -0.666 7.732 8.290 0.181 0.000 0.560 160 P HA -0.213 nan 4.420 nan 0.000 0.268 160 P C -0.645 176.629 177.300 -0.044 0.000 1.205 160 P CA 0.028 63.093 63.100 -0.059 0.000 0.771 160 P CB 0.110 31.776 31.700 -0.058 0.000 0.858 161 G N 4.772 113.521 108.800 -0.085 0.000 2.760 161 G HA2 -0.424 nan 3.960 nan 0.000 0.246 161 G HA3 -0.424 nan 3.960 nan 0.000 0.246 161 G C -1.200 173.693 174.900 -0.011 0.000 1.359 161 G CA -0.582 44.488 45.100 -0.051 0.000 0.861 161 G HN 0.320 8.901 8.290 -0.143 -0.377 0.541 162 N N -2.007 116.709 118.700 0.027 0.000 1.347 162 N HA -0.472 nan 4.740 nan 0.000 0.141 162 N C 1.036 176.588 175.510 0.071 0.000 0.677 162 N CA 1.935 55.035 53.050 0.084 0.000 1.016 162 N CB -0.546 38.023 38.487 0.136 0.000 1.268 162 N HN 0.172 8.566 8.380 0.024 0.000 0.487 163 V N 3.015 123.012 119.914 0.139 0.000 2.485 163 V HA -0.144 nan 4.120 nan 0.000 0.287 163 V C 0.388 176.511 176.094 0.048 0.000 1.022 163 V CA 1.716 64.117 62.300 0.167 0.000 1.067 163 V CB -1.235 30.798 31.823 0.350 0.000 0.967 163 V HN -0.419 8.122 8.190 0.184 -0.240 0.479 164 L N 6.596 127.817 121.223 -0.003 0.000 2.253 164 L HA 0.180 nan 4.340 nan 0.000 0.205 164 L C -0.621 176.219 176.870 -0.050 0.000 1.078 164 L CA 1.445 56.242 54.840 -0.073 0.000 0.805 164 L CB 0.975 42.990 42.059 -0.072 0.000 0.963 164 L HN 0.661 8.907 8.230 0.026 0.000 0.459 165 A N -7.216 115.606 122.820 0.004 0.000 2.515 165 A HA 0.546 nan 4.320 nan 0.000 0.292 165 A C -3.154 174.507 177.584 0.129 0.000 1.065 165 A CA 0.200 52.187 52.037 -0.083 0.000 0.641 165 A CB 2.047 20.843 19.000 -0.341 0.000 1.306 165 A HN -0.652 7.549 8.150 0.084 0.000 0.441 166 H N -5.450 113.693 119.070 0.122 0.000 3.046 166 H HA 0.600 nan 4.556 nan 0.000 0.361 166 H C -2.970 172.232 175.328 -0.209 0.000 1.235 166 H CA -1.364 54.705 56.048 0.034 0.000 1.146 166 H CB 3.183 33.042 29.762 0.162 0.000 1.859 166 H HN 0.743 8.923 8.280 -0.166 0.000 0.548 167 A N -0.729 122.055 122.820 -0.061 0.000 2.515 167 A HA 0.707 nan 4.320 nan 0.000 0.296 167 A C -2.072 175.289 177.584 -0.372 0.000 1.094 167 A CA -1.088 50.822 52.037 -0.211 0.000 0.718 167 A CB 3.582 22.573 19.000 -0.016 0.000 1.307 167 A HN 0.078 8.182 8.150 -0.077 0.000 0.408 168 Y N -1.055 119.269 120.300 0.040 0.000 2.457 168 Y HA 0.099 nan 4.550 nan 0.000 0.333 168 Y C -1.077 174.816 175.900 -0.012 0.000 1.119 168 Y CA -1.018 57.117 58.100 0.059 0.000 1.143 168 Y CB 2.660 41.127 38.460 0.011 0.000 1.230 168 Y HN 0.053 8.352 8.280 0.032 0.000 0.469 169 A N 0.811 123.689 122.820 0.097 0.000 2.429 169 A HA 0.072 nan 4.320 nan 0.000 0.242 169 A C -2.212 175.271 177.584 -0.169 0.000 1.088 169 A CA -1.309 50.673 52.037 -0.091 0.000 0.784 169 A CB -0.916 17.991 19.000 -0.153 0.000 1.038 169 A HN 0.540 8.801 8.150 0.185 0.000 0.501 170 P HA -0.148 nan 4.420 nan 0.000 0.267 170 P C -1.085 175.783 177.300 -0.721 0.000 1.201 170 P CA 1.403 63.901 63.100 -1.002 0.000 0.775 170 P CB 0.329 31.198 31.700 -1.385 0.000 0.854 171 G N -2.666 105.639 108.800 -0.826 0.000 2.368 171 G HA2 -0.073 nan 3.960 nan 0.000 0.302 171 G HA3 -0.073 nan 3.960 nan 0.000 0.302 171 G C -3.158 171.718 174.900 -0.039 0.000 1.329 171 G CA -0.681 44.236 45.100 -0.304 0.000 0.935 171 G HN -0.389 7.018 8.290 -1.473 0.000 0.590 172 P HA 0.232 nan 4.420 nan 0.000 0.278 172 P C 0.283 177.612 177.300 0.047 0.000 1.266 172 P CA -0.613 62.538 63.100 0.085 0.000 0.807 172 P CB 0.962 32.698 31.700 0.061 0.000 1.094 173 G N 1.113 109.943 108.800 0.051 0.000 2.591 173 G HA2 -0.435 nan 3.960 nan 0.000 0.298 173 G HA3 -0.435 nan 3.960 nan 0.000 0.298 173 G C 0.289 175.175 174.900 -0.023 0.000 1.195 173 G CA 0.768 45.871 45.100 0.005 0.000 0.989 173 G HN 0.162 8.495 8.290 0.073 0.000 0.551 174 I N 4.707 125.194 120.570 -0.138 0.000 2.614 174 I HA -0.153 nan 4.170 nan 0.000 0.258 174 I C -0.560 175.427 176.117 -0.216 0.000 1.189 174 I CA 0.546 61.696 61.300 -0.249 0.000 1.462 174 I CB 0.377 38.027 38.000 -0.582 0.000 1.092 174 I HN 0.055 8.167 8.210 -0.164 0.000 0.442 175 N N -1.241 117.374 118.700 -0.141 0.000 2.407 175 N HA -0.270 nan 4.740 nan 0.000 0.250 175 N C -0.062 175.529 175.510 0.135 0.000 1.236 175 N CA 2.926 55.968 53.050 -0.013 0.000 0.879 175 N CB 0.077 38.538 38.487 -0.042 0.000 1.088 175 N HN -0.680 7.590 8.380 -0.136 0.028 0.450 176 G N 3.006 111.929 108.800 0.204 0.000 2.268 176 G HA2 -0.423 nan 3.960 nan 0.000 0.240 176 G HA3 -0.423 nan 3.960 nan 0.000 0.240 176 G C -0.275 174.788 174.900 0.271 0.000 1.010 176 G CA 0.216 45.523 45.100 0.345 0.000 0.618 176 G HN 0.135 8.425 8.290 0.200 0.120 0.516 177 D N 3.708 124.247 120.400 0.231 0.000 2.362 177 D HA 0.175 nan 4.640 nan 0.000 0.242 177 D C -1.741 174.613 176.300 0.089 0.000 1.132 177 D CA 0.797 54.907 54.000 0.182 0.000 0.907 177 D CB 0.524 41.436 40.800 0.187 0.000 1.195 177 D HN -0.513 7.906 8.370 0.226 0.087 0.429 178 A N -0.090 122.770 122.820 0.066 0.000 2.330 178 A HA 0.803 nan 4.320 nan 0.000 0.313 178 A C -2.067 175.519 177.584 0.004 0.000 1.124 178 A CA -1.209 50.783 52.037 -0.075 0.000 0.774 178 A CB 2.435 21.395 19.000 -0.068 0.000 1.198 178 A HN 0.273 8.509 8.150 0.144 0.000 0.465 179 H N 3.033 121.976 119.070 -0.212 0.000 2.469 179 H HA 0.786 nan 4.556 nan 0.000 0.342 179 H C -1.326 173.706 175.328 -0.494 0.000 1.115 179 H CA -3.043 52.895 56.048 -0.184 0.000 1.204 179 H CB 3.449 33.206 29.762 -0.008 0.000 1.492 179 H HN 0.943 9.112 8.280 -0.186 0.000 0.499 180 F N 1.624 121.443 119.950 -0.219 0.000 2.482 180 F HA 0.225 nan 4.527 nan 0.000 0.331 180 F C -1.394 174.179 175.800 -0.378 0.000 1.115 180 F CA -1.727 56.048 58.000 -0.376 0.000 0.955 180 F CB 2.338 40.826 39.000 -0.853 0.000 1.136 180 F HN 0.688 8.971 8.300 -0.029 0.000 0.452 181 D N 4.217 124.280 120.400 -0.560 0.000 2.349 181 D HA -0.118 nan 4.640 nan 0.000 0.266 181 D C 0.609 176.988 176.300 0.131 0.000 1.293 181 D CA 0.437 53.990 54.000 -0.744 0.000 0.926 181 D CB 0.510 40.738 40.800 -0.954 0.000 1.090 181 D HN 0.004 8.116 8.370 -0.429 0.000 0.502 182 D N 7.553 128.085 120.400 0.221 0.000 2.352 182 D HA -0.032 nan 4.640 nan 0.000 0.232 182 D C 0.373 176.766 176.300 0.155 0.000 1.055 182 D CA 0.517 54.731 54.000 0.357 0.000 0.891 182 D CB 0.119 41.095 40.800 0.294 0.000 0.897 182 D HN 0.764 9.093 8.370 0.129 0.119 0.529 183 D N -1.306 119.120 120.400 0.043 0.000 2.340 183 D HA 0.059 nan 4.640 nan 0.000 0.220 183 D C -0.036 176.194 176.300 -0.116 0.000 1.039 183 D CA 0.882 54.873 54.000 -0.014 0.000 0.866 183 D CB 0.634 41.435 40.800 0.002 0.000 0.913 183 D HN -0.507 8.067 8.370 0.010 -0.197 0.523 184 E N -1.569 118.487 120.200 -0.240 0.000 2.283 184 E HA 0.280 nan 4.350 nan 0.000 0.267 184 E C -1.325 174.961 176.600 -0.523 0.000 1.045 184 E CA -2.215 53.878 56.400 -0.511 0.000 0.884 184 E CB 0.767 29.858 29.700 -1.013 0.000 1.106 184 E HN -0.764 7.431 8.360 -0.159 0.070 0.408 185 Q N 2.787 122.314 119.800 -0.455 0.000 2.490 185 Q HA 0.135 nan 4.340 nan 0.000 0.226 185 Q C -0.683 175.142 176.000 -0.291 0.000 1.132 185 Q CA -1.445 54.200 55.803 -0.264 0.000 0.928 185 Q CB -0.109 28.535 28.738 -0.155 0.000 1.299 185 Q HN 0.536 8.541 8.270 -0.442 0.000 0.528 186 W N 7.329 128.610 121.300 -0.030 0.000 2.253 186 W HA -0.115 nan 4.660 nan 0.000 0.322 186 W C -0.143 176.367 176.519 -0.015 0.000 1.342 186 W CA 0.263 57.596 57.345 -0.020 0.000 1.218 186 W CB 0.288 29.743 29.460 -0.009 0.000 1.205 186 W HN -0.113 8.289 8.180 -0.049 -0.252 0.551 187 T N -2.120 112.579 114.554 0.240 0.000 2.907 187 T HA 0.470 nan 4.350 nan 0.000 0.290 187 T C -1.159 173.633 174.700 0.154 0.000 1.066 187 T CA -2.195 59.995 62.100 0.150 0.000 1.012 187 T CB 3.695 72.620 68.868 0.095 0.000 1.184 187 T HN 0.418 8.723 8.240 0.284 0.106 0.522 188 K N 1.210 121.671 120.400 0.101 0.000 2.262 188 K HA -0.010 nan 4.320 nan 0.000 0.200 188 K C -0.843 175.804 176.600 0.079 0.000 1.049 188 K CA 2.138 58.473 56.287 0.079 0.000 0.979 188 K CB 0.450 32.976 32.500 0.043 0.000 0.773 188 K HN 0.552 8.850 8.250 0.080 0.000 0.474 189 D N -3.841 116.607 120.400 0.080 0.000 2.570 189 D HA 0.129 nan 4.640 nan 0.000 0.266 189 D C 0.207 176.572 176.300 0.109 0.000 1.182 189 D CA -1.087 52.959 54.000 0.077 0.000 1.088 189 D CB 1.547 42.379 40.800 0.052 0.000 1.186 189 D HN -0.522 7.895 8.370 0.077 0.000 0.618 190 T N -6.935 107.679 114.554 0.099 0.000 3.258 190 T HA 0.268 nan 4.350 nan 0.000 0.263 190 T C 1.409 176.166 174.700 0.096 0.000 0.983 190 T CA -0.453 61.720 62.100 0.122 0.000 0.907 190 T CB -1.303 67.630 68.868 0.109 0.000 1.096 190 T HN 0.199 8.485 8.240 0.077 0.000 0.556 191 T N -3.576 111.021 114.554 0.072 0.000 3.088 191 T HA 0.154 nan 4.350 nan 0.000 0.259 191 T C 0.004 174.724 174.700 0.033 0.000 1.122 191 T CA 0.818 62.946 62.100 0.047 0.000 1.095 191 T CB 0.249 69.136 68.868 0.033 0.000 0.930 191 T HN -0.085 8.403 8.240 0.071 -0.204 0.508 192 G N 2.246 111.068 108.800 0.038 0.000 3.354 192 G HA2 0.248 nan 3.960 nan 0.000 0.174 192 G HA3 0.248 nan 3.960 nan 0.000 0.174 192 G C -2.248 172.633 174.900 -0.031 0.000 1.140 192 G CA 0.392 45.478 45.100 -0.024 0.000 0.897 192 G HN -0.871 7.401 8.290 0.070 0.060 0.685 193 T N 3.481 117.934 114.554 -0.168 0.000 2.770 193 T HA 0.315 nan 4.350 nan 0.000 0.297 193 T C -0.595 174.142 174.700 0.062 0.000 0.997 193 T CA -0.515 61.399 62.100 -0.310 0.000 0.949 193 T CB -0.284 68.080 68.868 -0.840 0.000 0.941 193 T HN 0.067 8.181 8.240 -0.210 0.000 0.457 194 N N 7.532 126.396 118.700 0.273 0.000 2.429 194 N HA -0.094 nan 4.740 nan 0.000 0.271 194 N C 0.502 176.270 175.510 0.431 0.000 1.272 194 N CA 1.008 54.276 53.050 0.363 0.000 0.921 194 N CB 0.907 39.623 38.487 0.382 0.000 1.128 194 N HN 0.438 9.072 8.380 0.423 0.000 0.481 195 L N 7.884 129.353 121.223 0.410 0.000 2.046 195 L HA -0.292 nan 4.340 nan 0.000 0.208 195 L C 0.510 177.433 176.870 0.088 0.000 1.077 195 L CA 3.125 58.075 54.840 0.184 0.000 0.747 195 L CB -0.152 41.895 42.059 -0.019 0.000 0.896 195 L HN -0.308 8.143 8.230 0.369 0.000 0.432 196 F N -0.582 119.374 119.950 0.010 0.000 2.046 196 F HA -0.425 nan 4.527 nan 0.000 0.297 196 F C 1.202 176.982 175.800 -0.035 0.000 1.123 196 F CA 3.179 61.145 58.000 -0.058 0.000 1.199 196 F CB -0.384 38.551 39.000 -0.107 0.000 0.972 196 F HN -0.330 8.187 8.300 0.300 -0.038 0.474 197 L N -2.166 118.831 121.223 -0.377 0.000 1.990 197 L HA -0.538 nan 4.340 nan 0.000 0.213 197 L C 2.219 179.061 176.870 -0.046 0.000 1.072 197 L CA 3.437 58.051 54.840 -0.377 0.000 0.755 197 L CB -0.500 41.588 42.059 0.047 0.000 0.889 197 L HN -0.006 8.619 8.230 0.045 -0.367 0.432 198 V N -1.927 118.104 119.914 0.195 0.000 2.358 198 V HA -0.468 nan 4.120 nan 0.000 0.246 198 V C 1.834 178.119 176.094 0.318 0.000 1.047 198 V CA 4.091 66.576 62.300 0.309 0.000 1.035 198 V CB -1.328 30.783 31.823 0.481 0.000 0.658 198 V HN -0.481 7.865 8.190 0.260 0.000 0.452 199 A N -1.119 121.844 122.820 0.238 0.000 1.902 199 A HA -0.346 nan 4.320 nan 0.000 0.217 199 A C 1.708 179.380 177.584 0.147 0.000 1.181 199 A CA 3.394 55.587 52.037 0.259 0.000 0.623 199 A CB -0.900 18.101 19.000 0.002 0.000 0.818 199 A HN 0.360 8.575 8.150 0.109 0.000 0.443 200 A N -1.882 120.928 122.820 -0.017 0.000 1.902 200 A HA -0.342 nan 4.320 nan 0.000 0.217 200 A C 1.858 179.652 177.584 0.349 0.000 1.181 200 A CA 3.054 55.137 52.037 0.076 0.000 0.623 200 A CB -0.872 17.928 19.000 -0.334 0.000 0.818 200 A HN 0.236 8.266 8.150 -0.199 0.000 0.443 201 H N -0.274 118.889 119.070 0.156 0.000 2.321 201 H HA -0.321 nan 4.556 nan 0.000 0.300 201 H C 2.329 177.661 175.328 0.006 0.000 1.087 201 H CA 3.883 60.022 56.048 0.152 0.000 1.319 201 H CB 0.367 30.224 29.762 0.158 0.000 1.379 201 H HN -0.407 8.029 8.280 0.260 0.000 0.501 202 E N -1.444 118.896 120.200 0.233 0.000 2.110 202 E HA -0.301 nan 4.350 nan 0.000 0.193 202 E C 2.701 179.287 176.600 -0.023 0.000 0.988 202 E CA 2.387 58.856 56.400 0.115 0.000 0.804 202 E CB -0.554 29.149 29.700 0.006 0.000 0.745 202 E HN -0.016 8.536 8.360 0.320 0.000 0.458 203 I N -1.257 119.311 120.570 -0.004 0.000 2.361 203 I HA -0.335 nan 4.170 nan 0.000 0.251 203 I C 2.216 178.110 176.117 -0.371 0.000 1.133 203 I CA 2.179 63.410 61.300 -0.115 0.000 1.413 203 I CB -1.532 36.433 38.000 -0.059 0.000 1.073 203 I HN 0.419 8.688 8.210 0.098 0.000 0.424 204 G N -1.646 106.858 108.800 -0.493 0.000 2.469 204 G HA2 -0.366 nan 3.960 nan 0.000 0.219 204 G HA3 -0.366 nan 3.960 nan 0.000 0.219 204 G C 1.408 175.966 174.900 -0.569 0.000 1.150 204 G CA 2.489 47.089 45.100 -0.834 0.000 0.763 204 G HN -0.174 7.884 8.290 -0.206 0.108 0.561 205 H N 1.731 120.599 119.070 -0.335 0.000 2.389 205 H HA -0.027 nan 4.556 nan 0.000 0.299 205 H C 3.370 178.570 175.328 -0.213 0.000 1.081 205 H CA 2.266 58.126 56.048 -0.312 0.000 1.345 205 H CB -0.337 29.253 29.762 -0.287 0.000 1.393 205 H HN -0.643 7.221 8.280 -0.527 0.100 0.520 206 S N 0.802 116.498 115.700 -0.007 0.000 2.419 206 S HA -0.270 nan 4.470 nan 0.000 0.235 206 S C 1.704 176.442 174.600 0.229 0.000 1.019 206 S CA 4.141 62.409 58.200 0.113 0.000 0.982 206 S CB -0.107 63.170 63.200 0.129 0.000 0.789 206 S HN -0.224 7.981 8.310 -0.044 0.079 0.490 207 L N -3.854 117.411 121.223 0.069 0.000 2.585 207 L HA 0.027 nan 4.340 nan 0.000 0.226 207 L C -0.069 176.852 176.870 0.084 0.000 1.113 207 L CA 0.221 55.184 54.840 0.204 0.000 0.876 207 L CB 0.272 42.332 42.059 0.001 0.000 1.072 207 L HN -0.282 7.730 8.230 -0.124 0.144 0.468 208 G N -2.678 106.040 108.800 -0.138 0.000 2.192 208 G HA2 -0.352 nan 3.960 nan 0.000 0.193 208 G HA3 -0.352 nan 3.960 nan 0.000 0.193 208 G C -0.481 174.177 174.900 -0.403 0.000 0.999 208 G CA -0.545 44.390 45.100 -0.275 0.000 0.659 208 G HN -0.352 7.657 8.290 -0.155 0.188 0.503 209 L N -0.316 120.700 121.223 -0.344 0.000 2.399 209 L HA 0.163 nan 4.340 nan 0.000 0.266 209 L C -0.319 176.368 176.870 -0.305 0.000 1.114 209 L CA 0.041 54.704 54.840 -0.295 0.000 0.804 209 L CB 0.806 42.716 42.059 -0.249 0.000 1.146 209 L HN -0.301 7.739 8.230 -0.317 0.000 0.451 210 F N -0.839 119.116 119.950 0.009 0.000 2.525 210 F HA 0.305 nan 4.527 nan 0.000 0.346 210 F C 0.127 176.001 175.800 0.124 0.000 1.072 210 F CA -1.957 56.059 58.000 0.026 0.000 1.033 210 F CB 1.865 40.881 39.000 0.027 0.000 1.324 210 F HN -0.186 8.223 8.300 0.182 0.000 0.491 211 H N -0.137 119.200 119.070 0.445 0.000 2.707 211 H HA 0.088 nan 4.556 nan 0.000 0.359 211 H C -1.319 174.281 175.328 0.453 0.000 1.113 211 H CA 0.350 56.645 56.048 0.412 0.000 1.422 211 H CB 0.854 30.844 29.762 0.380 0.000 1.443 211 H HN 0.191 8.679 8.280 0.346 0.000 0.591 212 S N 2.008 117.991 115.700 0.472 0.000 2.578 212 S HA 0.168 nan 4.470 nan 0.000 0.301 212 S C -0.930 173.654 174.600 -0.026 0.000 1.091 212 S CA -2.183 56.150 58.200 0.222 0.000 1.032 212 S CB 1.540 64.867 63.200 0.210 0.000 1.064 212 S HN -0.063 8.425 8.310 0.484 0.113 0.508 213 A N 2.662 125.271 122.820 -0.352 0.000 2.218 213 A HA 0.153 nan 4.320 nan 0.000 0.209 213 A C -0.285 177.277 177.584 -0.036 0.000 1.168 213 A CA 0.170 51.904 52.037 -0.505 0.000 0.804 213 A CB 0.082 18.679 19.000 -0.673 0.000 0.834 213 A HN 0.290 8.295 8.150 -0.242 0.000 0.482 214 N N 0.265 118.977 118.700 0.020 0.000 2.442 214 N HA -0.028 nan 4.740 nan 0.000 0.265 214 N C 1.672 177.092 175.510 -0.151 0.000 1.138 214 N CA 0.382 53.411 53.050 -0.035 0.000 0.956 214 N CB 1.258 39.735 38.487 -0.016 0.000 1.067 214 N HN -0.685 7.644 8.380 0.034 0.071 0.474 215 T N 1.323 115.651 114.554 -0.375 0.000 2.929 215 T HA -0.163 nan 4.350 nan 0.000 0.271 215 T C 0.717 175.112 174.700 -0.509 0.000 1.085 215 T CA 2.262 63.918 62.100 -0.740 0.000 1.125 215 T CB -0.328 68.238 68.868 -0.504 0.000 0.874 215 T HN 0.460 8.549 8.240 -0.252 0.000 0.494 216 E N -0.476 119.541 120.200 -0.305 0.000 2.463 216 E HA 0.012 nan 4.350 nan 0.000 0.193 216 E C -0.439 176.073 176.600 -0.146 0.000 1.041 216 E CA -0.687 55.552 56.400 -0.267 0.000 0.879 216 E CB 0.060 29.638 29.700 -0.205 0.000 0.997 216 E HN -0.192 8.303 8.360 -0.232 -0.274 0.478 217 A N -0.217 122.574 122.820 -0.049 0.000 2.327 217 A HA 0.124 nan 4.320 nan 0.000 0.283 217 A C 0.540 178.233 177.584 0.181 0.000 1.127 217 A CA -0.942 51.135 52.037 0.065 0.000 0.810 217 A CB 1.538 20.610 19.000 0.120 0.000 1.066 217 A HN -0.444 7.486 8.150 -0.071 0.178 0.492 218 L N 3.652 124.990 121.223 0.192 0.000 2.131 218 L HA -0.141 nan 4.340 nan 0.000 0.210 218 L C 1.173 178.317 176.870 0.457 0.000 1.092 218 L CA 2.868 57.898 54.840 0.316 0.000 0.759 218 L CB 0.465 42.700 42.059 0.293 0.000 0.903 218 L HN 0.411 9.116 8.230 0.119 -0.404 0.435 219 M N -4.164 115.653 119.600 0.361 0.000 2.682 219 M HA -0.070 nan 4.480 nan 0.000 0.235 219 M C 0.117 176.727 176.300 0.517 0.000 1.114 219 M CA -1.941 53.562 55.300 0.339 0.000 1.053 219 M CB -2.440 30.280 32.600 0.199 0.000 1.599 219 M HN -0.736 7.924 8.290 0.291 -0.195 0.520 220 Y N 4.519 125.013 120.300 0.324 0.000 2.511 220 Y HA -0.130 nan 4.550 nan 0.000 0.332 220 Y C -1.478 174.503 175.900 0.136 0.000 1.177 220 Y CA 0.033 58.266 58.100 0.221 0.000 1.422 220 Y CB 0.819 39.409 38.460 0.216 0.000 1.271 220 Y HN -0.541 7.872 8.280 0.541 0.191 0.550 221 P HA -0.175 nan 4.420 nan 0.000 0.219 221 P C -1.433 175.599 177.300 -0.447 0.000 1.146 221 P CA 1.437 64.094 63.100 -0.739 0.000 0.808 221 P CB 0.452 31.622 31.700 -0.883 0.000 0.779 222 L N -3.669 117.337 121.223 -0.362 0.000 2.334 222 L HA 0.374 nan 4.340 nan 0.000 0.277 222 L C -1.018 175.832 176.870 -0.033 0.000 1.075 222 L CA -1.492 53.260 54.840 -0.145 0.000 0.804 222 L CB 1.192 43.198 42.059 -0.088 0.000 1.174 222 L HN -1.000 6.837 8.230 -0.604 0.031 0.438 223 Y N 4.139 124.360 120.300 -0.132 0.000 2.544 223 Y HA -0.249 nan 4.550 nan 0.000 0.330 223 Y C -0.837 175.008 175.900 -0.091 0.000 1.136 223 Y CA 0.812 58.872 58.100 -0.066 0.000 1.417 223 Y CB 0.777 39.209 38.460 -0.047 0.000 1.229 223 Y HN -0.425 7.914 8.280 0.098 0.000 0.532 224 H N 8.899 127.719 119.070 -0.416 0.000 2.685 224 H HA 0.200 nan 4.556 nan 0.000 0.286 224 H C -0.219 174.745 175.328 -0.606 0.000 1.102 224 H CA -1.165 54.676 56.048 -0.345 0.000 1.254 224 H CB 0.462 30.142 29.762 -0.137 0.000 1.397 224 H HN 0.229 8.349 8.280 -0.268 0.000 0.473 225 S N 7.223 122.676 115.700 -0.412 0.000 4.051 225 S HA -0.128 nan 4.470 nan 0.000 0.215 225 S C -0.301 174.254 174.600 -0.075 0.000 1.289 225 S CA -0.088 57.952 58.200 -0.268 0.000 0.907 225 S CB -1.047 62.131 63.200 -0.035 0.000 1.603 225 S HN 0.407 8.555 8.310 -0.270 0.000 0.453 226 L N 2.252 123.442 121.223 -0.056 0.000 2.426 226 L HA 0.212 nan 4.340 nan 0.000 0.271 226 L C 1.502 178.393 176.870 0.034 0.000 1.169 226 L CA 0.079 54.926 54.840 0.012 0.000 0.836 226 L CB 0.044 42.126 42.059 0.039 0.000 1.112 226 L HN -0.487 7.636 8.230 -0.114 0.038 0.465 227 T N 0.109 114.681 114.554 0.031 0.000 2.674 227 T HA -0.277 nan 4.350 nan 0.000 0.265 227 T C 0.606 175.331 174.700 0.042 0.000 1.039 227 T CA 2.686 64.806 62.100 0.033 0.000 1.150 227 T CB -0.150 68.731 68.868 0.022 0.000 0.864 227 T HN 0.144 8.397 8.240 0.022 0.000 0.427 228 D N 1.633 122.062 120.400 0.047 0.000 2.441 228 D HA 0.218 nan 4.640 nan 0.000 0.231 228 D C -0.002 176.352 176.300 0.090 0.000 1.073 228 D CA -1.146 52.886 54.000 0.054 0.000 0.850 228 D CB 0.383 41.206 40.800 0.037 0.000 1.062 228 D HN 0.043 8.440 8.370 0.044 0.000 0.524 229 L N 3.237 124.514 121.223 0.091 0.000 2.362 229 L HA -0.149 nan 4.340 nan 0.000 0.219 229 L C 1.538 178.487 176.870 0.133 0.000 1.134 229 L CA 1.455 56.372 54.840 0.129 0.000 0.807 229 L CB -0.140 41.958 42.059 0.066 0.000 0.927 229 L HN 0.605 8.876 8.230 0.067 0.000 0.447 230 T N -4.566 110.035 114.554 0.079 0.000 2.985 230 T HA -0.092 nan 4.350 nan 0.000 0.266 230 T C 1.084 175.832 174.700 0.079 0.000 1.076 230 T CA 1.819 63.955 62.100 0.060 0.000 1.135 230 T CB -0.309 68.574 68.868 0.025 0.000 0.890 230 T HN -0.396 8.060 8.240 0.060 -0.179 0.480 231 R N 0.222 120.771 120.500 0.082 0.000 2.346 231 R HA 0.104 nan 4.340 nan 0.000 0.225 231 R C -1.057 175.281 176.300 0.064 0.000 0.987 231 R CA -0.413 55.716 56.100 0.048 0.000 1.106 231 R CB -0.208 30.107 30.300 0.025 0.000 1.090 231 R HN -0.522 7.664 8.270 0.086 0.136 0.502 232 F N 1.207 121.171 119.950 0.022 0.000 2.399 232 F HA -0.048 nan 4.527 nan 0.000 0.342 232 F C -1.164 174.651 175.800 0.025 0.000 1.106 232 F CA 0.362 58.391 58.000 0.048 0.000 1.196 232 F CB 1.249 40.341 39.000 0.153 0.000 1.163 232 F HN -0.745 7.521 8.300 0.273 0.198 0.547 233 R N 4.445 124.184 120.500 -1.267 0.000 2.753 233 R HA 0.104 nan 4.340 nan 0.000 0.272 233 R C -2.108 173.645 176.300 -0.912 0.000 1.034 233 R CA -1.185 54.370 56.100 -0.909 0.000 0.869 233 R CB 1.893 31.970 30.300 -0.372 0.000 1.264 233 R HN -0.033 7.373 8.270 -1.439 0.000 0.481 234 L N 0.799 121.672 121.223 -0.583 0.000 2.456 234 L HA 0.150 nan 4.340 nan 0.000 0.272 234 L C 0.821 177.543 176.870 -0.247 0.000 1.189 234 L CA 0.344 54.955 54.840 -0.381 0.000 0.846 234 L CB 0.564 42.443 42.059 -0.301 0.000 1.111 234 L HN 0.149 8.102 8.230 -0.461 0.000 0.475 235 S N 2.204 117.806 115.700 -0.163 0.000 2.645 235 S HA 0.148 nan 4.470 nan 0.000 0.266 235 S C 0.424 174.991 174.600 -0.054 0.000 1.258 235 S CA -1.076 57.059 58.200 -0.107 0.000 0.990 235 S CB 1.905 65.058 63.200 -0.079 0.000 0.967 235 S HN 0.111 8.622 8.310 -0.135 -0.282 0.556 236 Q N 1.871 121.648 119.800 -0.039 0.000 2.234 236 Q HA -0.386 nan 4.340 nan 0.000 0.206 236 Q C 1.320 177.332 176.000 0.019 0.000 0.980 236 Q CA 3.547 59.343 55.803 -0.011 0.000 0.869 236 Q CB -0.382 28.348 28.738 -0.013 0.000 0.912 236 Q HN 0.718 8.957 8.270 -0.051 0.000 0.436 237 D N -2.634 117.778 120.400 0.021 0.000 2.117 237 D HA -0.302 nan 4.640 nan 0.000 0.198 237 D C 1.857 178.212 176.300 0.093 0.000 0.982 237 D CA 3.720 57.750 54.000 0.050 0.000 0.828 237 D CB -0.291 40.536 40.800 0.045 0.000 0.967 237 D HN 0.050 8.391 8.370 0.002 0.030 0.464 238 D N -0.250 120.212 120.400 0.103 0.000 2.097 238 D HA -0.241 nan 4.640 nan 0.000 0.195 238 D C 2.604 179.037 176.300 0.222 0.000 0.989 238 D CA 3.489 57.605 54.000 0.192 0.000 0.827 238 D CB -0.056 40.840 40.800 0.159 0.000 0.966 238 D HN -0.780 7.539 8.370 0.061 0.087 0.456 239 I N 0.187 120.834 120.570 0.129 0.000 2.179 239 I HA -0.588 nan 4.170 nan 0.000 0.242 239 I C 1.890 178.084 176.117 0.128 0.000 1.088 239 I CA 4.168 65.545 61.300 0.128 0.000 1.357 239 I CB -0.227 37.807 38.000 0.058 0.000 1.051 239 I HN -0.184 8.068 8.210 0.070 0.000 0.409 240 N N -0.169 118.587 118.700 0.094 0.000 2.120 240 N HA -0.252 nan 4.740 nan 0.000 0.188 240 N C 2.744 178.310 175.510 0.093 0.000 1.024 240 N CA 3.253 56.351 53.050 0.079 0.000 0.852 240 N CB -0.630 37.892 38.487 0.058 0.000 1.003 240 N HN 0.345 8.662 8.380 0.079 0.110 0.424 241 G N -0.243 108.625 108.800 0.115 0.000 2.421 241 G HA2 -0.245 nan 3.960 nan 0.000 0.216 241 G HA3 -0.245 nan 3.960 nan 0.000 0.216 241 G C 0.950 175.916 174.900 0.111 0.000 1.171 241 G CA 1.717 46.884 45.100 0.112 0.000 0.775 241 G HN -0.011 8.353 8.290 0.124 0.000 0.543 242 I N 1.261 121.936 120.570 0.176 0.000 2.353 242 I HA -0.215 nan 4.170 nan 0.000 0.248 242 I C 1.079 177.320 176.117 0.206 0.000 1.119 242 I CA 0.942 62.370 61.300 0.213 0.000 1.417 242 I CB 0.259 38.475 38.000 0.360 0.000 1.078 242 I HN -0.251 8.093 8.210 0.222 0.000 0.421 243 Q N -1.836 118.064 119.800 0.168 0.000 2.369 243 Q HA -0.253 nan 4.340 nan 0.000 0.206 243 Q C 2.815 178.858 176.000 0.072 0.000 0.963 243 Q CA 2.797 58.679 55.803 0.132 0.000 0.894 243 Q CB -0.243 28.561 28.738 0.110 0.000 0.965 243 Q HN 0.301 8.671 8.270 0.167 0.000 0.475 244 S N -1.014 114.713 115.700 0.045 0.000 2.522 244 S HA -0.155 nan 4.470 nan 0.000 0.227 244 S C 1.076 175.642 174.600 -0.058 0.000 0.986 244 S CA 2.365 60.568 58.200 0.005 0.000 0.929 244 S CB -0.004 63.205 63.200 0.015 0.000 0.769 244 S HN -0.411 7.804 8.310 0.063 0.133 0.529 245 L N -1.290 119.863 121.223 -0.118 0.000 2.349 245 L HA 0.067 nan 4.340 nan 0.000 0.200 245 L C 1.003 177.583 176.870 -0.484 0.000 1.064 245 L CA 1.994 56.619 54.840 -0.358 0.000 0.821 245 L CB 1.447 43.170 42.059 -0.561 0.000 1.027 245 L HN -0.771 7.270 8.230 -0.048 0.160 0.476 246 Y N -5.825 114.493 120.300 0.031 0.000 2.430 246 Y HA -0.011 nan 4.550 nan 0.000 0.248 246 Y C 0.396 176.310 175.900 0.024 0.000 1.108 246 Y CA 0.281 58.397 58.100 0.027 0.000 1.264 246 Y CB 1.248 39.728 38.460 0.034 0.000 1.172 246 Y HN -0.603 7.683 8.280 0.010 0.000 0.520 247 G N -0.400 108.479 108.800 0.131 0.000 2.757 247 G HA2 -0.250 nan 3.960 nan 0.000 0.638 247 G HA3 -0.250 nan 3.960 nan 0.000 0.638 247 G C -2.913 172.052 174.900 0.109 0.000 1.344 247 G CA -1.066 44.090 45.100 0.094 0.000 0.855 247 G HN -0.558 7.686 8.290 0.101 0.106 0.537 248 P HA 0.319 nan 4.420 nan 0.000 0.281 248 P C -2.531 174.809 177.300 0.066 0.000 1.281 248 P CA -1.966 61.179 63.100 0.074 0.000 0.811 248 P CB 0.081 31.814 31.700 0.055 0.000 1.154 249 P HA 0.206 nan 4.420 nan 0.000 0.275 249 P C -2.139 175.185 177.300 0.040 0.000 1.227 249 P CA -1.341 61.788 63.100 0.050 0.000 0.781 249 P CB -0.709 31.021 31.700 0.050 0.000 0.906 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.118 63.100 0.030 0.000 0.800 250 P CB 0.000 31.717 31.700 0.028 0.000 0.726