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 2wlg_1_C DATA FIRST_RESID 6 DATA SEQUENCE YSEQGINNTI NISTTSLTNA TQLTVIGNNN SVYIGNNCKI VSSNIRLKGN DATA SEQUENCE NITLFIADDV EIMGLVCSLH SDCSLQIQAK TTMGNGEITI AEKGKISIGK DATA SEQUENCE DCMLAHGYEI RNTDMHPIYS LENGERINHG KDVIIGNHVW LGRNVTILKG DATA SEQUENCE VCIPNNVVVG SHTVLYKSFK EPNCVIAGSP AKIVKENIVW GRKMYHSTMY DATA SEQUENCE DDPTLNEFYK 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.896 175.900 -0.006 0.000 1.272 6 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 6 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 7 S N 1.142 116.926 115.700 0.141 0.000 2.502 7 S HA 0.695 5.170 4.470 0.008 0.000 0.304 7 S C -1.306 173.399 174.600 0.174 0.000 1.097 7 S CA -0.556 57.676 58.200 0.053 0.000 1.045 7 S CB 2.204 65.418 63.200 0.024 0.000 1.019 7 S HN 0.890 nan 8.310 nan 0.000 0.481 8 E N 1.938 122.222 120.200 0.141 0.000 2.263 8 E HA 0.335 4.690 4.350 0.008 0.000 0.268 8 E C -1.687 174.964 176.600 0.086 0.000 0.884 8 E CA -0.284 56.220 56.400 0.173 0.000 0.766 8 E CB 2.107 31.996 29.700 0.314 0.000 1.196 8 E HN 0.874 nan 8.360 nan 0.000 0.416 9 Q N 2.880 122.719 119.800 0.065 0.000 2.331 9 Q HA 0.655 5.000 4.340 0.008 0.000 0.272 9 Q C -0.669 175.354 176.000 0.039 0.000 1.062 9 Q CA -0.237 55.591 55.803 0.042 0.000 0.806 9 Q CB 1.713 30.469 28.738 0.030 0.000 1.312 9 Q HN 0.813 nan 8.270 nan 0.000 0.431 10 G N 2.018 110.839 108.800 0.034 0.000 2.343 10 G HA2 0.100 4.065 3.960 0.008 0.000 0.465 10 G HA3 0.100 4.065 3.960 0.008 0.000 0.465 10 G C -1.309 173.609 174.900 0.031 0.000 1.282 10 G CA -0.396 44.722 45.100 0.030 0.000 0.996 10 G HN 0.971 nan 8.290 nan 0.000 0.521 11 I N -2.969 117.617 120.570 0.028 0.000 2.797 11 I HA 0.833 5.008 4.170 0.008 0.000 0.307 11 I C 0.653 176.787 176.117 0.027 0.000 1.033 11 I CA -0.411 60.905 61.300 0.027 0.000 1.071 11 I CB 2.122 40.136 38.000 0.022 0.000 1.255 11 I HN 1.048 nan 8.210 nan 0.000 0.445 12 N N 2.602 121.319 118.700 0.028 0.000 2.721 12 N HA -0.215 4.530 4.740 0.008 0.000 0.249 12 N C -1.212 174.315 175.510 0.028 0.000 1.072 12 N CA 0.641 53.707 53.050 0.027 0.000 0.710 12 N CB -1.300 37.200 38.487 0.022 0.000 0.993 12 N HN 0.814 nan 8.380 nan 0.000 0.547 13 N N 0.140 118.860 118.700 0.033 0.000 2.479 13 N HA 0.333 5.078 4.740 0.008 0.000 0.285 13 N C -0.281 175.246 175.510 0.029 0.000 1.075 13 N CA 0.127 53.196 53.050 0.030 0.000 0.967 13 N CB 1.279 39.788 38.487 0.037 0.000 1.137 13 N HN 0.395 nan 8.380 nan 0.000 0.472 14 T N -0.900 113.664 114.554 0.017 0.000 2.807 14 T HA 0.664 5.019 4.350 0.008 0.000 0.279 14 T C 0.082 174.766 174.700 -0.027 0.000 0.993 14 T CA -0.745 61.363 62.100 0.014 0.000 0.970 14 T CB 0.919 69.808 68.868 0.034 0.000 0.950 14 T HN 0.281 nan 8.240 nan 0.000 0.441 15 I N 2.949 123.481 120.570 -0.065 0.000 2.468 15 I HA 0.369 4.544 4.170 0.008 0.000 0.284 15 I C -0.603 175.447 176.117 -0.112 0.000 1.038 15 I CA -0.680 60.512 61.300 -0.180 0.000 1.083 15 I CB 1.741 39.442 38.000 -0.499 0.000 1.223 15 I HN 0.749 nan 8.210 nan 0.000 0.443 16 N N 7.442 126.096 118.700 -0.076 0.000 2.518 16 N HA 0.563 5.308 4.740 0.008 0.000 0.254 16 N C -1.230 174.130 175.510 -0.251 0.000 0.979 16 N CA -0.404 52.604 53.050 -0.070 0.000 0.930 16 N CB 1.195 39.748 38.487 0.111 0.000 1.152 16 N HN 0.480 nan 8.380 nan 0.000 0.505 17 I N 2.012 122.456 120.570 -0.209 0.000 2.382 17 I HA 0.199 4.374 4.170 0.008 0.000 0.286 17 I C 0.386 176.389 176.117 -0.191 0.000 1.002 17 I CA -0.731 60.422 61.300 -0.245 0.000 1.135 17 I CB 1.677 39.583 38.000 -0.156 0.000 1.288 17 I HN 0.430 nan 8.210 nan 0.000 0.448 18 S N 3.462 119.014 115.700 -0.246 0.000 2.563 18 S HA -0.050 4.425 4.470 0.008 0.000 0.284 18 S C 1.396 175.945 174.600 -0.085 0.000 1.331 18 S CA 0.186 58.297 58.200 -0.147 0.000 1.047 18 S CB 1.027 64.140 63.200 -0.144 0.000 0.859 18 S HN 0.769 nan 8.310 nan 0.000 0.514 19 T N 2.070 116.595 114.554 -0.048 0.000 3.007 19 T HA -0.075 4.280 4.350 0.008 0.000 0.270 19 T C 1.534 176.218 174.700 -0.026 0.000 1.107 19 T CA 1.779 63.862 62.100 -0.027 0.000 1.118 19 T CB -0.710 68.150 68.868 -0.013 0.000 0.889 19 T HN 0.861 nan 8.240 nan 0.000 0.506 20 T N -1.488 113.046 114.554 -0.034 0.000 3.105 20 T HA 0.393 4.748 4.350 0.008 0.000 0.253 20 T C 0.546 175.226 174.700 -0.033 0.000 1.047 20 T CA -0.473 61.611 62.100 -0.026 0.000 0.944 20 T CB 0.180 69.037 68.868 -0.019 0.000 1.016 20 T HN 0.087 nan 8.240 nan 0.000 0.544 21 S N 1.336 117.008 115.700 -0.047 0.000 2.509 21 S HA 0.708 5.183 4.470 0.008 0.000 0.297 21 S C -0.726 173.852 174.600 -0.037 0.000 1.118 21 S CA -0.743 57.426 58.200 -0.052 0.000 1.074 21 S CB 1.023 64.171 63.200 -0.086 0.000 1.038 21 S HN 0.208 nan 8.310 nan 0.000 0.498 22 L N 2.645 123.852 121.223 -0.028 0.000 2.307 22 L HA 0.477 4.822 4.340 0.008 0.000 0.282 22 L C 1.162 178.022 176.870 -0.017 0.000 1.051 22 L CA 0.120 54.950 54.840 -0.017 0.000 0.804 22 L CB 1.081 43.135 42.059 -0.009 0.000 1.197 22 L HN 0.859 nan 8.230 nan 0.000 0.431 23 T N -2.375 112.173 114.554 -0.009 0.000 3.442 23 T HA 0.286 4.641 4.350 0.008 0.000 0.295 23 T C 0.232 174.936 174.700 0.006 0.000 1.007 23 T CA -0.793 61.306 62.100 -0.003 0.000 0.962 23 T CB -0.813 68.054 68.868 -0.001 0.000 1.187 23 T HN 0.357 nan 8.240 nan 0.000 0.490 24 N N 2.720 121.423 118.700 0.005 0.000 2.294 24 N HA 0.374 5.119 4.740 0.008 0.000 0.263 24 N C 1.181 176.697 175.510 0.009 0.000 1.281 24 N CA 1.069 54.123 53.050 0.007 0.000 0.846 24 N CB 0.038 38.529 38.487 0.006 0.000 1.061 24 N HN 0.681 nan 8.380 nan 0.000 0.478 25 A N 0.506 123.332 122.820 0.009 0.000 2.861 25 A HA -0.217 4.108 4.320 0.008 0.000 0.261 25 A C 0.377 177.968 177.584 0.012 0.000 1.351 25 A CA 1.357 53.400 52.037 0.009 0.000 0.904 25 A CB -2.314 16.691 19.000 0.008 0.000 1.076 25 A HN 0.553 nan 8.150 nan 0.000 0.729 26 T N 0.923 115.487 114.554 0.016 0.000 2.794 26 T HA 0.537 4.892 4.350 0.008 0.000 0.280 26 T C -0.029 174.687 174.700 0.026 0.000 0.987 26 T CA -0.237 61.874 62.100 0.019 0.000 0.993 26 T CB 1.193 70.072 68.868 0.017 0.000 0.939 26 T HN 0.485 nan 8.240 nan 0.000 0.449 27 Q N 2.164 121.979 119.800 0.026 0.000 2.290 27 Q HA 0.600 4.945 4.340 0.008 0.000 0.259 27 Q C -1.143 174.882 176.000 0.041 0.000 0.941 27 Q CA -0.891 54.933 55.803 0.035 0.000 0.912 27 Q CB 1.960 30.712 28.738 0.024 0.000 1.244 27 Q HN 0.341 nan 8.270 nan 0.000 0.441 28 L N 1.860 123.125 121.223 0.070 0.000 2.356 28 L HA 0.550 4.895 4.340 0.008 0.000 0.277 28 L C -1.185 175.743 176.870 0.097 0.000 0.996 28 L CA 0.130 55.009 54.840 0.066 0.000 0.822 28 L CB 2.306 44.396 42.059 0.051 0.000 1.256 28 L HN 0.484 nan 8.230 nan 0.000 0.413 29 T N 4.509 119.097 114.554 0.056 0.000 2.841 29 T HA 0.677 5.032 4.350 0.008 0.000 0.285 29 T C -1.147 173.575 174.700 0.038 0.000 0.991 29 T CA -0.374 61.761 62.100 0.058 0.000 0.966 29 T CB 1.518 70.404 68.868 0.031 0.000 0.962 29 T HN 0.340 nan 8.240 nan 0.000 0.438 30 V N 5.217 125.166 119.914 0.058 0.000 2.483 30 V HA 0.584 4.709 4.120 0.008 0.000 0.297 30 V C -0.653 175.463 176.094 0.038 0.000 1.027 30 V CA -0.718 61.603 62.300 0.034 0.000 0.855 30 V CB 1.609 33.449 31.823 0.028 0.000 0.995 30 V HN 0.812 nan 8.190 nan 0.000 0.424 31 I N 4.385 124.967 120.570 0.019 0.000 2.468 31 I HA 0.826 5.001 4.170 0.008 0.000 0.284 31 I C 0.431 176.559 176.117 0.017 0.000 1.038 31 I CA -0.025 61.287 61.300 0.020 0.000 1.083 31 I CB 1.776 39.784 38.000 0.013 0.000 1.223 31 I HN 0.876 nan 8.210 nan 0.000 0.443 32 G N 5.393 114.207 108.800 0.023 0.000 2.340 32 G HA2 0.012 3.977 3.960 0.008 0.000 0.282 32 G HA3 0.012 3.977 3.960 0.008 0.000 0.282 32 G C -2.025 172.890 174.900 0.024 0.000 1.312 32 G CA -0.903 44.210 45.100 0.022 0.000 0.942 32 G HN 0.452 nan 8.290 nan 0.000 0.495 33 N N 1.174 119.888 118.700 0.023 0.000 2.272 33 N HA 0.454 5.199 4.740 0.008 0.000 0.305 33 N C -0.165 175.359 175.510 0.022 0.000 1.103 33 N CA -0.546 52.518 53.050 0.023 0.000 0.791 33 N CB 1.628 40.128 38.487 0.022 0.000 1.356 33 N HN 0.725 nan 8.380 nan 0.000 0.486 34 N N 0.399 119.113 118.700 0.022 0.000 2.776 34 N HA -0.139 4.606 4.740 0.008 0.000 0.250 34 N C -1.059 174.464 175.510 0.022 0.000 1.112 34 N CA 0.605 53.667 53.050 0.021 0.000 0.733 34 N CB -1.176 37.323 38.487 0.019 0.000 1.097 34 N HN 0.618 nan 8.380 nan 0.000 0.558 35 N N 0.631 119.344 118.700 0.022 0.000 2.492 35 N HA 0.454 5.198 4.740 0.008 0.000 0.289 35 N C -0.293 175.230 175.510 0.021 0.000 1.133 35 N CA -0.037 53.026 53.050 0.021 0.000 0.961 35 N CB 1.441 39.937 38.487 0.015 0.000 1.186 35 N HN 0.025 nan 8.380 nan 0.000 0.493 36 S N 0.283 116.000 115.700 0.028 0.000 2.614 36 S HA 0.462 4.937 4.470 0.008 0.000 0.288 36 S C -0.612 174.017 174.600 0.048 0.000 1.137 36 S CA -0.746 57.479 58.200 0.041 0.000 0.992 36 S CB 1.670 64.907 63.200 0.061 0.000 1.026 36 S HN 0.228 nan 8.310 nan 0.000 0.486 37 V N 3.811 123.740 119.914 0.024 0.000 2.487 37 V HA 0.510 4.635 4.120 0.008 0.000 0.298 37 V C -1.395 174.731 176.094 0.053 0.000 1.028 37 V CA -0.636 61.669 62.300 0.008 0.000 0.860 37 V CB 1.363 33.128 31.823 -0.095 0.000 0.991 37 V HN 0.902 nan 8.190 nan 0.000 0.427 38 Y N 5.590 125.848 120.300 -0.068 0.000 2.391 38 Y HA 0.750 5.301 4.550 0.002 0.000 0.341 38 Y C -0.733 175.029 175.900 -0.230 0.000 0.965 38 Y CA -0.838 57.188 58.100 -0.125 0.000 1.067 38 Y CB 1.682 40.094 38.460 -0.080 0.000 1.199 38 Y HN 0.555 nan 8.280 nan 0.000 0.450 39 I N 6.241 126.357 120.570 -0.757 0.000 2.447 39 I HA 0.453 4.628 4.170 0.008 0.000 0.287 39 I C 0.594 176.207 176.117 -0.841 0.000 1.023 39 I CA -0.685 60.257 61.300 -0.595 0.000 1.083 39 I CB 1.686 39.483 38.000 -0.337 0.000 1.245 39 I HN 0.851 nan 8.210 nan 0.000 0.434 40 G N 4.675 113.139 108.800 -0.559 0.000 2.489 40 G HA2 0.186 4.151 3.960 0.008 0.000 0.271 40 G HA3 0.186 4.151 3.960 0.008 0.000 0.271 40 G C -0.246 174.543 174.900 -0.184 0.000 1.427 40 G CA -0.541 44.378 45.100 -0.303 0.000 1.057 40 G HN 0.673 nan 8.290 nan 0.000 0.532 41 N N 0.438 119.101 118.700 -0.062 0.000 2.530 41 N HA 0.186 4.931 4.740 0.008 0.000 0.277 41 N C -0.019 175.470 175.510 -0.035 0.000 1.168 41 N CA -0.339 52.686 53.050 -0.042 0.000 0.979 41 N CB 0.514 39.000 38.487 -0.001 0.000 1.141 41 N HN 0.464 nan 8.380 nan 0.000 0.459 42 N N -0.693 117.987 118.700 -0.034 0.000 2.725 42 N HA -0.185 4.560 4.740 0.008 0.000 0.249 42 N C -1.018 174.477 175.510 -0.026 0.000 1.103 42 N CA 0.476 53.513 53.050 -0.022 0.000 0.707 42 N CB -1.746 36.737 38.487 -0.007 0.000 1.043 42 N HN 0.389 nan 8.380 nan 0.000 0.553 43 C N 0.784 120.057 119.300 -0.045 0.000 2.443 43 C HA 0.390 4.855 4.460 0.008 0.000 0.369 43 C C 1.050 176.020 174.990 -0.032 0.000 1.241 43 C CA -0.468 58.524 59.018 -0.043 0.000 2.413 43 C CB 1.010 28.707 27.740 -0.073 0.000 2.451 43 C HN 0.148 nan 8.230 nan 0.000 0.595 44 K N 2.515 122.903 120.400 -0.021 0.000 2.616 44 K HA 0.465 4.790 4.320 0.008 0.000 0.241 44 K C -1.345 175.251 176.600 -0.007 0.000 0.961 44 K CA -0.280 56.000 56.287 -0.012 0.000 0.942 44 K CB 0.954 33.453 32.500 -0.002 0.000 1.153 44 K HN 0.401 nan 8.250 nan 0.000 0.452 45 I N 4.428 124.991 120.570 -0.011 0.000 2.412 45 I HA 0.165 4.340 4.170 0.008 0.000 0.279 45 I C 0.073 176.194 176.117 0.007 0.000 1.063 45 I CA -0.838 60.460 61.300 -0.003 0.000 1.193 45 I CB 0.674 38.663 38.000 -0.019 0.000 1.370 45 I HN 0.272 nan 8.210 nan 0.000 0.479 46 V N 1.810 121.735 119.914 0.019 0.000 2.815 46 V HA 0.666 4.791 4.120 0.008 0.000 0.314 46 V C 0.737 176.847 176.094 0.026 0.000 1.064 46 V CA -0.607 61.705 62.300 0.020 0.000 0.952 46 V CB 1.849 33.684 31.823 0.020 0.000 1.020 46 V HN 0.729 nan 8.190 nan 0.000 0.439 47 S N 1.402 117.114 115.700 0.020 0.000 3.581 47 S HA -0.159 4.316 4.470 0.008 0.000 0.354 47 S C 0.537 175.148 174.600 0.019 0.000 1.059 47 S CA 1.150 59.360 58.200 0.017 0.000 1.060 47 S CB -1.688 61.522 63.200 0.017 0.000 0.908 47 S HN 1.229 nan 8.310 nan 0.000 0.475 48 S N 1.288 117.001 115.700 0.022 0.000 2.664 48 S HA 0.638 5.113 4.470 0.008 0.000 0.304 48 S C -0.002 174.609 174.600 0.019 0.000 1.099 48 S CA -0.843 57.372 58.200 0.025 0.000 1.003 48 S CB 1.311 64.531 63.200 0.033 0.000 1.092 48 S HN 0.433 nan 8.310 nan 0.000 0.525 49 N N 1.750 120.461 118.700 0.019 0.000 2.576 49 N HA 0.410 5.155 4.740 0.008 0.000 0.269 49 N C -1.769 173.750 175.510 0.015 0.000 1.058 49 N CA -0.180 52.879 53.050 0.015 0.000 0.860 49 N CB 0.491 38.984 38.487 0.009 0.000 1.249 49 N HN 0.544 nan 8.380 nan 0.000 0.525 50 I N 2.976 123.554 120.570 0.014 0.000 2.436 50 I HA 0.429 4.604 4.170 0.008 0.000 0.289 50 I C -0.070 176.047 176.117 0.000 0.000 1.010 50 I CA -0.895 60.410 61.300 0.009 0.000 1.098 50 I CB 1.708 39.712 38.000 0.008 0.000 1.266 50 I HN 0.384 nan 8.210 nan 0.000 0.434 51 R N 6.048 126.539 120.500 -0.014 0.000 2.532 51 R HA 0.747 5.092 4.340 0.008 0.000 0.297 51 R C -2.278 173.987 176.300 -0.057 0.000 0.984 51 R CA -0.668 55.414 56.100 -0.031 0.000 0.884 51 R CB 1.413 31.690 30.300 -0.039 0.000 1.182 51 R HN 0.418 nan 8.270 nan 0.000 0.442 52 L N 3.301 124.497 121.223 -0.046 0.000 2.325 52 L HA 0.533 4.878 4.340 0.008 0.000 0.281 52 L C -0.791 176.046 176.870 -0.054 0.000 1.004 52 L CA -0.351 54.458 54.840 -0.052 0.000 0.823 52 L CB 1.769 43.815 42.059 -0.022 0.000 1.236 52 L HN 0.769 nan 8.230 nan 0.000 0.415 53 K N 2.472 122.820 120.400 -0.086 0.000 2.690 53 K HA 0.815 5.140 4.320 0.008 0.000 0.243 53 K C -0.443 176.144 176.600 -0.022 0.000 0.982 53 K CA 0.153 56.404 56.287 -0.060 0.000 0.955 53 K CB 1.170 33.612 32.500 -0.097 0.000 1.185 53 K HN 0.718 nan 8.250 nan 0.000 0.467 54 G N 1.936 110.741 108.800 0.008 0.000 2.302 54 G HA2 0.040 4.005 3.960 0.008 0.000 0.264 54 G HA3 0.040 4.005 3.960 0.008 0.000 0.264 54 G C -1.746 173.170 174.900 0.027 0.000 1.335 54 G CA -0.970 44.148 45.100 0.030 0.000 0.982 54 G HN 0.483 nan 8.290 nan 0.000 0.473 55 N N 1.307 120.026 118.700 0.032 0.000 2.335 55 N HA 0.490 5.235 4.740 0.008 0.000 0.304 55 N C 0.054 175.581 175.510 0.028 0.000 1.135 55 N CA -0.428 52.639 53.050 0.027 0.000 0.817 55 N CB 1.262 39.764 38.487 0.026 0.000 1.294 55 N HN 0.661 nan 8.380 nan 0.000 0.497 56 N N 0.112 118.827 118.700 0.024 0.000 2.740 56 N HA -0.185 4.560 4.740 0.008 0.000 0.248 56 N C -0.772 174.755 175.510 0.027 0.000 1.062 56 N CA 0.657 53.721 53.050 0.024 0.000 0.704 56 N CB -1.223 37.276 38.487 0.021 0.000 0.968 56 N HN 0.539 nan 8.380 nan 0.000 0.547 57 I N 0.361 120.948 120.570 0.028 0.000 2.488 57 I HA 0.268 4.443 4.170 0.008 0.000 0.299 57 I C 0.625 176.764 176.117 0.036 0.000 0.984 57 I CA -0.213 61.106 61.300 0.032 0.000 1.250 57 I CB 1.660 39.675 38.000 0.024 0.000 1.389 57 I HN -0.128 nan 8.210 nan 0.000 0.488 58 T N 6.440 121.022 114.554 0.047 0.000 2.840 58 T HA 0.484 4.839 4.350 0.008 0.000 0.287 58 T C -0.831 173.921 174.700 0.087 0.000 0.991 58 T CA -0.372 61.769 62.100 0.067 0.000 0.964 58 T CB 1.490 70.397 68.868 0.065 0.000 0.954 58 T HN 0.271 nan 8.240 nan 0.000 0.438 59 L N 4.501 125.784 121.223 0.099 0.000 2.319 59 L HA 0.772 5.117 4.340 0.008 0.000 0.281 59 L C -1.653 175.322 176.870 0.177 0.000 1.005 59 L CA -0.832 54.074 54.840 0.109 0.000 0.828 59 L CB 0.734 42.823 42.059 0.049 0.000 1.227 59 L HN 0.653 nan 8.230 nan 0.000 0.415 60 F N 6.529 126.516 119.950 0.062 0.000 2.460 60 F HA 0.698 5.230 4.527 0.009 0.000 0.341 60 F C -1.127 174.733 175.800 0.099 0.000 1.130 60 F CA -0.583 57.478 58.000 0.102 0.000 0.962 60 F CB 1.058 40.096 39.000 0.064 0.000 1.171 60 F HN 0.355 nan 8.300 nan 0.000 0.436 61 I N 6.436 126.746 120.570 -0.434 0.000 2.439 61 I HA 0.505 4.680 4.170 0.008 0.000 0.285 61 I C 0.129 175.976 176.117 -0.449 0.000 1.021 61 I CA -0.655 60.475 61.300 -0.284 0.000 1.091 61 I CB 1.537 39.447 38.000 -0.151 0.000 1.242 61 I HN 0.771 nan 8.210 nan 0.000 0.439 62 A N 5.036 127.685 122.820 -0.286 0.000 2.260 62 A HA 0.338 4.663 4.320 0.008 0.000 0.278 62 A C -0.206 177.350 177.584 -0.047 0.000 1.269 62 A CA -0.410 51.544 52.037 -0.139 0.000 0.824 62 A CB 0.215 19.298 19.000 0.138 0.000 1.238 62 A HN 0.641 nan 8.150 nan 0.000 0.507 63 D N 0.571 120.986 120.400 0.026 0.000 2.400 63 D HA 0.240 4.885 4.640 0.008 0.000 0.238 63 D C -0.236 176.072 176.300 0.012 0.000 1.157 63 D CA 0.903 54.913 54.000 0.016 0.000 0.889 63 D CB 0.156 40.981 40.800 0.043 0.000 1.199 63 D HN 0.454 nan 8.370 nan 0.000 0.436 64 D N -0.775 119.625 120.400 0.001 0.000 2.837 64 D HA -0.157 4.488 4.640 0.008 0.000 0.230 64 D C -0.589 175.717 176.300 0.010 0.000 1.152 64 D CA 0.407 54.412 54.000 0.008 0.000 0.736 64 D CB -1.294 39.519 40.800 0.021 0.000 1.084 64 D HN 0.057 nan 8.370 nan 0.000 0.429 65 V N 0.623 120.535 119.914 -0.004 0.000 2.465 65 V HA 0.240 4.365 4.120 0.008 0.000 0.279 65 V C 0.658 176.749 176.094 -0.006 0.000 1.045 65 V CA -0.111 62.187 62.300 -0.002 0.000 0.938 65 V CB 1.929 33.745 31.823 -0.011 0.000 0.986 65 V HN -0.015 nan 8.190 nan 0.000 0.467 66 E N 5.180 125.381 120.200 0.002 0.000 2.191 66 E HA 0.624 4.979 4.350 0.008 0.000 0.263 66 E C -1.256 175.352 176.600 0.013 0.000 0.881 66 E CA -0.439 55.964 56.400 0.005 0.000 0.757 66 E CB 2.423 32.126 29.700 0.005 0.000 1.147 66 E HN 0.524 nan 8.360 nan 0.000 0.414 67 I N 3.180 123.765 120.570 0.024 0.000 2.533 67 I HA 0.395 4.570 4.170 0.008 0.000 0.290 67 I C -0.724 175.431 176.117 0.064 0.000 1.056 67 I CA -0.620 60.710 61.300 0.051 0.000 1.057 67 I CB 1.885 39.915 38.000 0.050 0.000 1.240 67 I HN 0.405 nan 8.210 nan 0.000 0.423 68 M N 5.489 125.148 119.600 0.098 0.000 2.106 68 M HA 0.522 5.007 4.480 0.008 0.000 0.288 68 M C 0.217 176.590 176.300 0.121 0.000 0.941 68 M CA 0.009 55.369 55.300 0.100 0.000 0.934 68 M CB 1.518 34.185 32.600 0.113 0.000 1.551 68 M HN 0.828 nan 8.290 nan 0.000 0.437 69 G N 3.610 112.456 108.800 0.076 0.000 2.204 69 G HA2 -0.209 3.756 3.960 0.008 0.000 0.244 69 G HA3 -0.209 3.756 3.960 0.008 0.000 0.244 69 G C -0.931 173.993 174.900 0.040 0.000 1.062 69 G CA 0.090 45.217 45.100 0.044 0.000 0.798 69 G HN 0.724 nan 8.290 nan 0.000 0.496 70 L N 0.626 121.893 121.223 0.073 0.000 2.331 70 L HA 0.714 5.059 4.340 0.008 0.000 0.278 70 L C 0.203 177.100 176.870 0.044 0.000 1.106 70 L CA -0.656 54.239 54.840 0.090 0.000 0.824 70 L CB 1.697 43.844 42.059 0.146 0.000 1.142 70 L HN 0.121 nan 8.230 nan 0.000 0.443 71 V N 5.458 125.386 119.914 0.024 0.000 2.347 71 V HA 0.407 4.531 4.120 0.008 0.000 0.280 71 V C -0.308 175.811 176.094 0.040 0.000 1.021 71 V CA -0.450 61.861 62.300 0.018 0.000 0.847 71 V CB 1.073 32.894 31.823 -0.005 0.000 0.990 71 V HN 0.950 nan 8.190 nan 0.000 0.444 72 C N 4.612 123.935 119.300 0.038 0.000 2.535 72 C HA 0.784 5.249 4.460 0.008 0.000 0.319 72 C C -0.087 174.915 174.990 0.019 0.000 1.171 72 C CA -0.237 58.809 59.018 0.046 0.000 1.394 72 C CB 1.216 28.989 27.740 0.056 0.000 1.990 72 C HN 0.871 nan 8.230 nan 0.000 0.466 73 S N 5.422 121.134 115.700 0.021 0.000 2.659 73 S HA 0.830 5.305 4.470 0.008 0.000 0.312 73 S C -1.344 173.238 174.600 -0.030 0.000 1.114 73 S CA -0.414 57.769 58.200 -0.029 0.000 1.063 73 S CB 0.415 63.619 63.200 0.006 0.000 0.996 73 S HN 0.671 nan 8.310 nan 0.000 0.478 74 L N 5.201 126.362 121.223 -0.103 0.000 2.341 74 L HA 0.628 4.973 4.340 0.008 0.000 0.278 74 L C -0.108 176.650 176.870 -0.187 0.000 1.005 74 L CA -0.541 54.270 54.840 -0.048 0.000 0.818 74 L CB 1.775 43.834 42.059 0.000 0.000 1.259 74 L HN 0.685 nan 8.230 nan 0.000 0.418 75 H N -0.617 118.463 119.070 0.017 0.000 2.748 75 H HA 0.468 5.029 4.556 0.009 0.000 0.315 75 H C -0.144 175.194 175.328 0.016 0.000 1.429 75 H CA -0.728 55.328 56.048 0.014 0.000 1.444 75 H CB 0.949 30.716 29.762 0.008 0.000 1.827 75 H HN 0.503 nan 8.280 nan 0.000 0.754 76 S N 1.092 116.889 115.700 0.161 0.000 2.563 76 S HA -0.054 4.421 4.470 0.008 0.000 0.294 76 S C -0.077 174.565 174.600 0.071 0.000 1.279 76 S CA 0.469 58.721 58.200 0.087 0.000 1.069 76 S CB -0.322 62.920 63.200 0.071 0.000 0.828 76 S HN 0.734 nan 8.310 nan 0.000 0.497 77 D N 0.282 120.712 120.400 0.050 0.000 3.041 77 D HA -0.160 4.485 4.640 0.008 0.000 0.220 77 D C -0.181 176.144 176.300 0.042 0.000 1.157 77 D CA 0.652 54.675 54.000 0.039 0.000 0.876 77 D CB -1.792 39.027 40.800 0.032 0.000 1.107 77 D HN 0.431 nan 8.370 nan 0.000 0.422 78 C N 0.670 120.003 119.300 0.054 0.000 2.335 78 C HA 0.728 5.193 4.460 0.008 0.000 0.363 78 C C 0.867 175.887 174.990 0.049 0.000 1.198 78 C CA -0.253 58.798 59.018 0.057 0.000 2.279 78 C CB 1.674 29.462 27.740 0.080 0.000 2.334 78 C HN 0.478 nan 8.230 nan 0.000 0.559 79 S N 1.162 116.891 115.700 0.049 0.000 2.540 79 S HA 0.741 5.216 4.470 0.008 0.000 0.275 79 S C -1.416 173.221 174.600 0.061 0.000 1.123 79 S CA -0.590 57.642 58.200 0.053 0.000 0.907 79 S CB 1.389 64.613 63.200 0.040 0.000 1.081 79 S HN 0.719 nan 8.310 nan 0.000 0.476 80 L N 2.201 123.471 121.223 0.078 0.000 2.381 80 L HA 0.624 4.969 4.340 0.008 0.000 0.274 80 L C -1.061 175.886 176.870 0.129 0.000 0.988 80 L CA -0.108 54.785 54.840 0.087 0.000 0.824 80 L CB 1.746 43.852 42.059 0.078 0.000 1.263 80 L HN 0.906 nan 8.230 nan 0.000 0.410 81 Q N 6.125 126.004 119.800 0.131 0.000 2.330 81 Q HA 0.631 4.976 4.340 0.008 0.000 0.269 81 Q C -1.351 174.760 176.000 0.185 0.000 1.022 81 Q CA -0.480 55.450 55.803 0.211 0.000 0.796 81 Q CB 2.812 31.623 28.738 0.122 0.000 1.271 81 Q HN 0.628 nan 8.270 nan 0.000 0.450 82 I N 2.578 123.286 120.570 0.230 0.000 2.439 82 I HA 0.224 4.399 4.170 0.008 0.000 0.285 82 I C -0.096 176.134 176.117 0.189 0.000 1.021 82 I CA -0.833 60.554 61.300 0.146 0.000 1.091 82 I CB 1.541 39.586 38.000 0.076 0.000 1.242 82 I HN 0.385 nan 8.210 nan 0.000 0.439 83 Q N 3.437 123.339 119.800 0.170 0.000 2.237 83 Q HA 0.551 4.896 4.340 0.008 0.000 0.219 83 Q C 0.157 176.235 176.000 0.130 0.000 0.999 83 Q CA -0.634 55.281 55.803 0.187 0.000 0.959 83 Q CB 1.106 29.936 28.738 0.152 0.000 1.173 83 Q HN 0.728 nan 8.270 nan 0.000 0.527 84 A N 0.670 123.565 122.820 0.125 0.000 2.531 84 A HA 0.086 4.411 4.320 0.008 0.000 0.236 84 A C 0.278 177.910 177.584 0.080 0.000 1.062 84 A CA 0.465 52.556 52.037 0.090 0.000 0.760 84 A CB -0.142 18.909 19.000 0.085 0.000 0.995 84 A HN 0.750 nan 8.150 nan 0.000 0.501 85 K N -0.701 119.736 120.400 0.061 0.000 3.500 85 K HA -0.135 4.190 4.320 0.008 0.000 0.313 85 K C 0.157 176.799 176.600 0.070 0.000 1.338 85 K CA 1.297 57.621 56.287 0.062 0.000 0.963 85 K CB -2.235 30.308 32.500 0.070 0.000 1.267 85 K HN 0.755 nan 8.250 nan 0.000 0.448 86 T N 1.787 116.380 114.554 0.065 0.000 2.919 86 T HA 0.240 4.595 4.350 0.008 0.000 0.302 86 T C 0.402 175.116 174.700 0.022 0.000 1.031 86 T CA 0.424 62.556 62.100 0.055 0.000 1.127 86 T CB 0.926 69.823 68.868 0.047 0.000 0.952 86 T HN 0.296 nan 8.240 nan 0.000 0.540 87 T N 1.439 115.994 114.554 0.003 0.000 2.863 87 T HA 0.785 5.140 4.350 0.008 0.000 0.285 87 T C -0.604 174.067 174.700 -0.049 0.000 1.009 87 T CA -1.041 61.048 62.100 -0.019 0.000 0.989 87 T CB 1.126 69.978 68.868 -0.026 0.000 1.004 87 T HN 0.476 nan 8.240 nan 0.000 0.455 88 M N 2.062 121.647 119.600 -0.025 0.000 2.324 88 M HA 0.549 5.034 4.480 0.008 0.000 0.288 88 M C 0.581 176.944 176.300 0.106 0.000 1.097 88 M CA -0.779 54.518 55.300 -0.005 0.000 0.928 88 M CB 2.576 35.153 32.600 -0.038 0.000 1.648 88 M HN 0.985 nan 8.290 nan 0.000 0.460 89 G N 1.719 110.616 108.800 0.161 0.000 2.582 89 G HA2 0.322 4.287 3.960 0.008 0.000 0.232 89 G HA3 0.322 4.287 3.960 0.008 0.000 0.232 89 G C -0.389 174.744 174.900 0.387 0.000 1.458 89 G CA -0.769 44.423 45.100 0.154 0.000 1.062 89 G HN 0.804 nan 8.290 nan 0.000 0.566 90 N N -0.216 118.806 118.700 0.537 0.000 2.492 90 N HA 0.459 5.204 4.740 0.008 0.000 0.262 90 N C 0.203 175.521 175.510 -0.320 0.000 1.202 90 N CA 0.512 53.625 53.050 0.105 0.000 0.926 90 N CB 0.922 39.381 38.487 -0.047 0.000 1.078 90 N HN 0.779 nan 8.380 nan 0.000 0.454 91 G N 0.359 108.834 108.800 -0.542 0.000 2.342 91 G HA2 0.200 4.165 3.960 0.008 0.000 0.297 91 G HA3 0.200 4.165 3.960 0.008 0.000 0.297 91 G C -1.981 172.625 174.900 -0.490 0.000 1.313 91 G CA -0.631 43.795 45.100 -1.124 0.000 0.830 91 G HN 0.515 nan 8.290 nan 0.000 0.506 92 E N -0.590 119.413 120.200 -0.328 0.000 2.256 92 E HA 0.649 5.004 4.350 0.008 0.000 0.268 92 E C -1.305 175.372 176.600 0.127 0.000 0.877 92 E CA -0.726 55.656 56.400 -0.030 0.000 0.757 92 E CB 1.951 31.629 29.700 -0.037 0.000 1.183 92 E HN 0.419 nan 8.360 nan 0.000 0.418 93 I N 2.989 123.642 120.570 0.137 0.000 2.499 93 I HA 0.318 4.493 4.170 0.008 0.000 0.288 93 I C -0.822 175.354 176.117 0.098 0.000 1.048 93 I CA -0.567 60.816 61.300 0.139 0.000 1.062 93 I CB 2.398 40.489 38.000 0.151 0.000 1.238 93 I HN 0.401 nan 8.210 nan 0.000 0.426 94 T N 6.888 121.498 114.554 0.093 0.000 2.848 94 T HA 0.663 5.018 4.350 0.008 0.000 0.285 94 T C -0.420 174.339 174.700 0.098 0.000 0.995 94 T CA -0.401 61.757 62.100 0.097 0.000 0.970 94 T CB 1.592 70.513 68.868 0.088 0.000 0.976 94 T HN 0.278 nan 8.240 nan 0.000 0.441 95 I N 2.367 123.014 120.570 0.128 0.000 2.478 95 I HA 0.755 4.930 4.170 0.008 0.000 0.287 95 I C 0.023 176.246 176.117 0.177 0.000 1.042 95 I CA -0.889 60.480 61.300 0.116 0.000 1.067 95 I CB 1.655 39.713 38.000 0.096 0.000 1.233 95 I HN 0.759 nan 8.210 nan 0.000 0.431 96 A N 3.897 126.761 122.820 0.073 0.000 2.548 96 A HA 0.720 5.045 4.320 0.008 0.000 0.282 96 A C -0.056 177.522 177.584 -0.010 0.000 1.288 96 A CA -0.464 51.567 52.037 -0.009 0.000 0.748 96 A CB 0.975 19.823 19.000 -0.254 0.000 1.339 96 A HN 0.774 nan 8.150 nan 0.000 0.475 97 E N -0.134 120.040 120.200 -0.043 0.000 2.586 97 E HA -0.214 4.141 4.350 0.008 0.000 0.259 97 E C -0.643 175.966 176.600 0.016 0.000 1.107 97 E CA 0.795 57.190 56.400 -0.008 0.000 0.754 97 E CB -1.666 28.036 29.700 0.004 0.000 1.335 97 E HN 0.634 nan 8.360 nan 0.000 0.411 98 K N -2.610 117.806 120.400 0.028 0.000 3.071 98 K HA -0.228 4.097 4.320 0.008 0.000 0.265 98 K C 0.474 177.090 176.600 0.027 0.000 1.060 98 K CA 0.837 57.143 56.287 0.032 0.000 0.767 98 K CB -1.648 30.865 32.500 0.022 0.000 1.241 98 K HN 0.462 nan 8.250 nan 0.000 0.486 99 G N 0.727 109.547 108.800 0.033 0.000 2.671 99 G HA2 0.578 4.543 3.960 0.008 0.000 0.275 99 G HA3 0.578 4.543 3.960 0.008 0.000 0.275 99 G C -0.993 173.928 174.900 0.035 0.000 1.368 99 G CA -0.524 44.593 45.100 0.029 0.000 1.044 99 G HN 0.083 nan 8.290 nan 0.000 0.543 100 K N -0.861 119.559 120.400 0.032 0.000 2.498 100 K HA 0.595 4.920 4.320 0.008 0.000 0.254 100 K C -1.564 175.058 176.600 0.038 0.000 0.933 100 K CA -0.671 55.637 56.287 0.034 0.000 0.806 100 K CB 2.019 34.533 32.500 0.023 0.000 1.301 100 K HN 0.358 nan 8.250 nan 0.000 0.432 101 I N 2.827 123.424 120.570 0.045 0.000 2.465 101 I HA 0.285 4.460 4.170 0.008 0.000 0.291 101 I C -0.660 175.486 176.117 0.048 0.000 1.014 101 I CA -0.732 60.595 61.300 0.046 0.000 1.093 101 I CB 2.208 40.239 38.000 0.052 0.000 1.267 101 I HN 0.683 nan 8.210 nan 0.000 0.431 102 S N 6.583 122.308 115.700 0.043 0.000 2.526 102 S HA 0.775 5.250 4.470 0.008 0.000 0.293 102 S C -0.809 173.819 174.600 0.047 0.000 1.092 102 S CA -0.767 57.462 58.200 0.048 0.000 0.980 102 S CB 2.132 65.356 63.200 0.039 0.000 1.048 102 S HN 0.455 nan 8.310 nan 0.000 0.483 103 I N 2.225 122.828 120.570 0.055 0.000 2.447 103 I HA 0.506 4.681 4.170 0.008 0.000 0.287 103 I C 0.938 177.098 176.117 0.073 0.000 1.023 103 I CA -0.766 60.563 61.300 0.048 0.000 1.083 103 I CB 1.867 39.880 38.000 0.022 0.000 1.245 103 I HN 0.927 nan 8.210 nan 0.000 0.434 104 G N 5.260 114.110 108.800 0.082 0.000 2.494 104 G HA2 0.327 4.292 3.960 0.008 0.000 0.270 104 G HA3 0.327 4.292 3.960 0.008 0.000 0.270 104 G C -0.282 174.690 174.900 0.120 0.000 1.423 104 G CA -0.613 44.548 45.100 0.102 0.000 1.055 104 G HN 0.526 nan 8.290 nan 0.000 0.536 105 K N -0.140 120.341 120.400 0.135 0.000 2.270 105 K HA 0.232 4.557 4.320 0.008 0.000 0.276 105 K C -0.189 176.522 176.600 0.185 0.000 1.023 105 K CA 0.211 56.582 56.287 0.140 0.000 0.955 105 K CB 0.814 33.387 32.500 0.121 0.000 0.975 105 K HN 0.541 nan 8.250 nan 0.000 0.471 106 D N 0.936 121.437 120.400 0.168 0.000 2.723 106 D HA -0.180 4.465 4.640 0.008 0.000 0.236 106 D C -0.969 175.500 176.300 0.281 0.000 1.138 106 D CA 0.342 54.471 54.000 0.215 0.000 0.676 106 D CB -1.154 39.797 40.800 0.253 0.000 1.069 106 D HN 0.438 nan 8.370 nan 0.000 0.430 107 C N 0.436 119.857 119.300 0.201 0.000 2.422 107 C HA 0.715 5.180 4.460 0.008 0.000 0.364 107 C C 0.887 175.930 174.990 0.089 0.000 1.251 107 C CA -0.664 58.460 59.018 0.177 0.000 2.441 107 C CB 1.045 28.834 27.740 0.082 0.000 2.393 107 C HN 0.593 nan 8.230 nan 0.000 0.606 108 M N 2.544 122.116 119.600 -0.046 0.000 2.090 108 M HA 0.495 4.980 4.480 0.008 0.000 0.277 108 M C -1.955 174.259 176.300 -0.144 0.000 0.935 108 M CA -0.346 54.844 55.300 -0.184 0.000 0.966 108 M CB 0.499 32.809 32.600 -0.483 0.000 1.635 108 M HN 0.449 nan 8.290 nan 0.000 0.446 109 L N 4.253 125.403 121.223 -0.122 0.000 2.298 109 L HA 0.726 5.071 4.340 0.008 0.000 0.284 109 L C 0.230 177.108 176.870 0.013 0.000 1.013 109 L CA -0.081 54.698 54.840 -0.101 0.000 0.824 109 L CB 1.454 43.282 42.059 -0.384 0.000 1.221 109 L HN 0.749 nan 8.230 nan 0.000 0.418 110 A N 2.481 125.353 122.820 0.085 0.000 2.313 110 A HA 0.368 4.693 4.320 0.008 0.000 0.261 110 A C 0.086 177.759 177.584 0.149 0.000 1.090 110 A CA -0.406 51.665 52.037 0.056 0.000 0.807 110 A CB -0.003 19.056 19.000 0.099 0.000 1.055 110 A HN 0.650 nan 8.150 nan 0.000 0.492 111 H N -0.470 118.664 119.070 0.107 0.000 3.092 111 H HA 0.211 4.772 4.556 0.008 0.000 0.332 111 H C 1.491 176.807 175.328 -0.020 0.000 1.029 111 H CA 1.796 57.867 56.048 0.038 0.000 1.376 111 H CB 0.348 30.112 29.762 0.002 0.000 1.329 111 H HN 1.354 nan 8.280 nan 0.000 0.598 112 G N 2.467 111.263 108.800 -0.006 0.000 2.163 112 G HA2 -0.231 3.734 3.960 0.008 0.000 0.213 112 G HA3 -0.231 3.734 3.960 0.008 0.000 0.213 112 G C -0.029 174.797 174.900 -0.125 0.000 0.991 112 G CA 0.072 45.111 45.100 -0.101 0.000 0.653 112 G HN 0.776 nan 8.290 nan 0.000 0.518 113 Y N 0.382 120.685 120.300 0.005 0.000 2.397 113 Y HA 0.704 5.259 4.550 0.008 0.000 0.335 113 Y C 0.339 176.243 175.900 0.007 0.000 1.213 113 Y CA -0.724 57.373 58.100 -0.005 0.000 1.391 113 Y CB 0.893 39.353 38.460 0.000 0.000 1.293 113 Y HN 0.251 nan 8.280 nan 0.000 0.557 114 E N 4.398 124.675 120.200 0.130 0.000 2.244 114 E HA 0.535 4.890 4.350 0.008 0.000 0.260 114 E C -1.887 174.798 176.600 0.142 0.000 0.884 114 E CA -0.665 55.792 56.400 0.094 0.000 0.777 114 E CB 1.019 30.741 29.700 0.036 0.000 1.197 114 E HN 0.854 nan 8.360 nan 0.000 0.416 115 I N 5.069 125.737 120.570 0.164 0.000 2.466 115 I HA 0.508 4.683 4.170 0.008 0.000 0.289 115 I C -0.540 175.637 176.117 0.099 0.000 1.026 115 I CA -0.769 60.608 61.300 0.128 0.000 1.078 115 I CB 1.731 39.811 38.000 0.134 0.000 1.249 115 I HN 0.500 nan 8.210 nan 0.000 0.429 116 R N 3.721 124.267 120.500 0.078 0.000 2.643 116 R HA 0.418 4.763 4.340 0.008 0.000 0.269 116 R C -0.660 175.672 176.300 0.053 0.000 1.037 116 R CA -0.895 55.244 56.100 0.064 0.000 0.894 116 R CB 1.056 31.389 30.300 0.056 0.000 1.238 116 R HN 0.582 nan 8.270 nan 0.000 0.459 117 N N 0.591 119.318 118.700 0.046 0.000 2.230 117 N HA 0.004 4.749 4.740 0.008 0.000 0.202 117 N C -0.791 174.733 175.510 0.024 0.000 1.119 117 N CA -0.068 53.005 53.050 0.038 0.000 0.851 117 N CB 1.148 39.658 38.487 0.038 0.000 0.990 117 N HN 0.603 nan 8.380 nan 0.000 0.497 118 T N -0.758 113.804 114.554 0.015 0.000 2.916 118 T HA 0.254 4.609 4.350 0.008 0.000 0.305 118 T C -0.748 173.942 174.700 -0.017 0.000 1.119 118 T CA -0.515 61.577 62.100 -0.014 0.000 1.008 118 T CB 1.513 70.353 68.868 -0.046 0.000 1.129 118 T HN -0.142 nan 8.240 nan 0.000 0.480 119 D N 3.300 123.680 120.400 -0.033 0.000 2.347 119 D HA 0.063 4.708 4.640 0.008 0.000 0.213 119 D C 1.353 177.628 176.300 -0.041 0.000 0.985 119 D CA 0.281 54.271 54.000 -0.016 0.000 0.879 119 D CB 0.167 40.958 40.800 -0.015 0.000 0.919 119 D HN 0.529 nan 8.370 nan 0.000 0.526 120 M N -0.512 118.993 119.600 -0.158 0.000 2.937 120 M HA -0.213 4.272 4.480 0.008 0.000 0.191 120 M C -0.541 175.288 176.300 -0.786 0.000 0.626 120 M CA 1.426 56.479 55.300 -0.411 0.000 0.728 120 M CB -1.567 30.809 32.600 -0.373 0.000 2.616 120 M HN 0.238 nan 8.290 nan 0.000 0.285 121 H N -0.775 118.246 119.070 -0.082 0.000 2.894 121 H HA 0.559 5.120 4.556 0.008 0.000 0.367 121 H C -2.378 172.852 175.328 -0.165 0.000 1.144 121 H CA -1.318 54.672 56.048 -0.098 0.000 1.180 121 H CB 2.070 31.793 29.762 -0.066 0.000 1.758 121 H HN 0.007 nan 8.280 nan 0.000 0.541 122 P HA 0.334 nan 4.420 nan 0.000 0.278 122 P C -0.248 176.777 177.300 -0.458 0.000 1.238 122 P CA -0.342 62.516 63.100 -0.404 0.000 0.794 122 P CB 1.501 32.816 31.700 -0.642 0.000 0.955 123 I N 2.780 123.072 120.570 -0.463 0.000 2.406 123 I HA 0.306 4.481 4.170 0.008 0.000 0.290 123 I C -0.340 175.551 176.117 -0.376 0.000 0.999 123 I CA -0.903 60.197 61.300 -0.333 0.000 1.124 123 I CB 1.119 39.028 38.000 -0.152 0.000 1.289 123 I HN 0.278 nan 8.210 nan 0.000 0.441 124 Y N 3.258 123.538 120.300 -0.033 0.000 2.457 124 Y HA 0.355 4.910 4.550 0.009 0.000 0.333 124 Y C 0.723 176.612 175.900 -0.018 0.000 1.119 124 Y CA -0.741 57.340 58.100 -0.030 0.000 1.143 124 Y CB 1.679 40.125 38.460 -0.022 0.000 1.230 124 Y HN 0.447 nan 8.280 nan 0.000 0.469 125 S N 1.756 117.549 115.700 0.155 0.000 2.523 125 S HA 0.150 4.625 4.470 0.008 0.000 0.275 125 S C 0.794 175.440 174.600 0.077 0.000 1.281 125 S CA -0.603 57.649 58.200 0.087 0.000 1.050 125 S CB 0.336 63.574 63.200 0.063 0.000 0.937 125 S HN 0.648 nan 8.310 nan 0.000 0.492 126 L N 4.786 126.040 121.223 0.052 0.000 2.131 126 L HA 0.050 4.395 4.340 0.008 0.000 0.210 126 L C 2.476 179.358 176.870 0.020 0.000 1.092 126 L CA 1.708 56.566 54.840 0.030 0.000 0.759 126 L CB -1.076 40.996 42.059 0.022 0.000 0.903 126 L HN 0.868 nan 8.230 nan 0.000 0.435 127 E N 0.035 120.249 120.200 0.023 0.000 2.058 127 E HA -0.222 4.133 4.350 0.008 0.000 0.194 127 E C 1.123 177.733 176.600 0.015 0.000 0.997 127 E CA 1.532 57.943 56.400 0.017 0.000 0.801 127 E CB 0.136 29.848 29.700 0.019 0.000 0.746 127 E HN 0.656 nan 8.360 nan 0.000 0.450 128 N N -2.416 116.298 118.700 0.023 0.000 2.118 128 N HA 0.111 4.856 4.740 0.008 0.000 0.226 128 N C 0.860 176.381 175.510 0.018 0.000 1.305 128 N CA 0.701 53.763 53.050 0.020 0.000 0.890 128 N CB 0.819 39.322 38.487 0.027 0.000 1.118 128 N HN 0.195 nan 8.380 nan 0.000 0.511 129 G N -0.006 108.807 108.800 0.022 0.000 2.179 129 G HA2 -0.283 3.682 3.960 0.008 0.000 0.260 129 G HA3 -0.283 3.682 3.960 0.008 0.000 0.260 129 G C -0.415 174.517 174.900 0.054 0.000 0.977 129 G CA 0.335 45.431 45.100 -0.007 0.000 0.641 129 G HN 0.384 nan 8.290 nan 0.000 0.533 130 E N 0.375 120.639 120.200 0.105 0.000 2.366 130 E HA 0.297 4.652 4.350 0.008 0.000 0.266 130 E C 0.771 177.501 176.600 0.217 0.000 1.051 130 E CA -0.638 55.854 56.400 0.152 0.000 0.884 130 E CB 0.913 30.676 29.700 0.105 0.000 1.006 130 E HN 0.481 nan 8.360 nan 0.000 0.417 131 R N 2.176 122.793 120.500 0.194 0.000 2.442 131 R HA 0.082 4.427 4.340 0.008 0.000 0.291 131 R C 0.667 176.900 176.300 -0.111 0.000 1.069 131 R CA 0.060 56.118 56.100 -0.069 0.000 1.022 131 R CB 0.091 30.204 30.300 -0.312 0.000 0.976 131 R HN 0.492 nan 8.270 nan 0.000 0.443 132 I N 0.895 121.386 120.570 -0.133 0.000 4.147 132 I HA 0.235 4.410 4.170 0.008 0.000 0.329 132 I C -0.276 175.802 176.117 -0.065 0.000 1.424 132 I CA -0.431 60.841 61.300 -0.045 0.000 1.127 132 I CB 0.523 38.521 38.000 -0.003 0.000 1.128 132 I HN 0.453 nan 8.210 nan 0.000 0.417 133 N N 0.421 119.025 118.700 -0.161 0.000 2.644 133 N HA 0.155 4.900 4.740 0.008 0.000 0.313 133 N C -0.659 174.780 175.510 -0.119 0.000 1.863 133 N CA -0.381 52.606 53.050 -0.105 0.000 0.918 133 N CB -0.780 37.642 38.487 -0.108 0.000 1.320 133 N HN 0.385 nan 8.380 nan 0.000 0.490 134 H N 0.017 119.064 119.070 -0.039 0.000 2.852 134 H HA 0.335 4.896 4.556 0.008 0.000 0.362 134 H C 1.292 176.603 175.328 -0.027 0.000 1.122 134 H CA 0.971 56.998 56.048 -0.035 0.000 1.419 134 H CB 0.798 30.548 29.762 -0.021 0.000 1.401 134 H HN 0.485 nan 8.280 nan 0.000 0.609 135 G N 1.716 110.585 108.800 0.115 0.000 2.491 135 G HA2 0.298 4.263 3.960 0.008 0.000 0.242 135 G HA3 0.298 4.263 3.960 0.008 0.000 0.242 135 G C -0.757 174.176 174.900 0.055 0.000 1.266 135 G CA -0.495 44.638 45.100 0.056 0.000 0.844 135 G HN 0.553 nan 8.290 nan 0.000 0.571 136 K N 0.919 121.342 120.400 0.039 0.000 2.469 136 K HA 0.316 4.641 4.320 0.008 0.000 0.254 136 K C -1.239 175.377 176.600 0.027 0.000 0.939 136 K CA -0.954 55.351 56.287 0.030 0.000 0.812 136 K CB 2.071 34.588 32.500 0.028 0.000 1.301 136 K HN 0.316 nan 8.250 nan 0.000 0.433 137 D N 0.975 121.389 120.400 0.022 0.000 2.423 137 D HA 0.119 4.764 4.640 0.008 0.000 0.238 137 D C -0.498 175.819 176.300 0.027 0.000 1.142 137 D CA -0.028 53.986 54.000 0.024 0.000 0.884 137 D CB 0.871 41.682 40.800 0.018 0.000 1.199 137 D HN 0.037 nan 8.370 nan 0.000 0.438 138 V N 2.920 122.853 119.914 0.032 0.000 2.459 138 V HA 0.420 4.545 4.120 0.008 0.000 0.295 138 V C 0.242 176.356 176.094 0.034 0.000 1.029 138 V CA -0.673 61.648 62.300 0.035 0.000 0.874 138 V CB 1.340 33.188 31.823 0.041 0.000 0.985 138 V HN 0.329 nan 8.190 nan 0.000 0.438 139 I N 5.884 126.475 120.570 0.034 0.000 2.439 139 I HA 0.489 4.664 4.170 0.008 0.000 0.285 139 I C -0.693 175.450 176.117 0.042 0.000 1.021 139 I CA -0.278 61.044 61.300 0.036 0.000 1.091 139 I CB 1.834 39.854 38.000 0.033 0.000 1.242 139 I HN 0.421 nan 8.210 nan 0.000 0.439 140 I N 5.392 125.988 120.570 0.042 0.000 2.330 140 I HA 0.380 4.555 4.170 0.008 0.000 0.289 140 I C 1.103 177.257 176.117 0.062 0.000 1.001 140 I CA -0.224 61.103 61.300 0.045 0.000 1.193 140 I CB 1.481 39.497 38.000 0.026 0.000 1.345 140 I HN 0.645 nan 8.210 nan 0.000 0.461 141 G N 5.330 114.175 108.800 0.075 0.000 2.631 141 G HA2 0.062 4.027 3.960 0.008 0.000 0.271 141 G HA3 0.062 4.027 3.960 0.008 0.000 0.271 141 G C 0.082 175.057 174.900 0.125 0.000 1.302 141 G CA -0.569 44.587 45.100 0.094 0.000 1.002 141 G HN 0.613 nan 8.290 nan 0.000 0.519 142 N N -0.354 118.439 118.700 0.155 0.000 2.492 142 N HA 0.076 4.821 4.740 0.008 0.000 0.260 142 N C 0.335 176.013 175.510 0.280 0.000 1.215 142 N CA 0.250 53.428 53.050 0.214 0.000 0.923 142 N CB 0.364 38.992 38.487 0.235 0.000 1.092 142 N HN 0.745 nan 8.380 nan 0.000 0.448 143 H N -1.112 118.064 119.070 0.175 0.000 2.672 143 H HA -0.153 4.407 4.556 0.007 0.000 0.325 143 H C -1.397 174.189 175.328 0.431 0.000 1.158 143 H CA 0.181 56.331 56.048 0.170 0.000 1.134 143 H CB -1.231 28.343 29.762 -0.313 0.000 1.553 143 H HN 0.186 nan 8.280 nan 0.000 0.419 144 V N 2.120 122.241 119.914 0.346 0.000 2.435 144 V HA 0.221 4.345 4.120 0.008 0.000 0.290 144 V C -0.037 176.072 176.094 0.025 0.000 1.030 144 V CA -0.332 62.099 62.300 0.217 0.000 0.881 144 V CB 1.308 33.185 31.823 0.090 0.000 0.983 144 V HN 0.552 nan 8.190 nan 0.000 0.445 145 W N 7.244 128.186 121.300 -0.597 0.000 2.361 145 W HA 0.624 5.290 4.660 0.011 0.000 0.314 145 W C -1.323 174.883 176.519 -0.522 0.000 1.041 145 W CA -1.707 55.070 57.345 -0.948 0.000 1.241 145 W CB 0.896 29.231 29.460 -1.874 0.000 1.279 145 W HN 0.384 nan 8.180 nan 0.000 0.436 146 L N 7.619 128.812 121.223 -0.049 0.000 2.264 146 L HA 0.503 4.848 4.340 0.008 0.000 0.289 146 L C 1.289 178.076 176.870 -0.139 0.000 1.044 146 L CA -0.728 54.017 54.840 -0.157 0.000 0.807 146 L CB 0.581 42.596 42.059 -0.073 0.000 1.192 146 L HN 0.599 nan 8.230 nan 0.000 0.425 147 G N 3.232 111.807 108.800 -0.376 0.000 2.583 147 G HA2 0.160 4.124 3.960 0.008 0.000 0.275 147 G HA3 0.160 4.124 3.960 0.008 0.000 0.275 147 G C 0.146 174.988 174.900 -0.097 0.000 1.342 147 G CA -0.662 44.279 45.100 -0.264 0.000 1.030 147 G HN 0.475 nan 8.290 nan 0.000 0.520 148 R N -0.024 120.431 120.500 -0.076 0.000 2.623 148 R HA 0.010 4.355 4.340 0.008 0.000 0.271 148 R C 0.364 176.515 176.300 -0.248 0.000 1.043 148 R CA 0.324 56.369 56.100 -0.091 0.000 1.083 148 R CB -0.301 29.961 30.300 -0.063 0.000 0.974 148 R HN 0.716 nan 8.270 nan 0.000 0.436 149 N N -0.826 117.755 118.700 -0.199 0.000 2.725 149 N HA -0.187 4.558 4.740 0.008 0.000 0.251 149 N C -0.924 174.470 175.510 -0.193 0.000 1.031 149 N CA 0.332 53.222 53.050 -0.266 0.000 0.720 149 N CB -0.844 37.295 38.487 -0.581 0.000 0.930 149 N HN 0.213 nan 8.380 nan 0.000 0.543 150 V N 0.259 120.129 119.914 -0.074 0.000 2.509 150 V HA 0.428 4.553 4.120 0.008 0.000 0.284 150 V C 0.790 176.905 176.094 0.035 0.000 1.047 150 V CA -0.106 62.179 62.300 -0.025 0.000 0.952 150 V CB 1.924 33.727 31.823 -0.033 0.000 0.988 150 V HN 0.206 nan 8.190 nan 0.000 0.469 151 T N 6.075 120.655 114.554 0.042 0.000 2.792 151 T HA 0.581 4.936 4.350 0.008 0.000 0.280 151 T C -0.591 174.155 174.700 0.076 0.000 0.990 151 T CA -0.281 61.858 62.100 0.065 0.000 0.960 151 T CB 0.877 69.782 68.868 0.063 0.000 0.939 151 T HN 0.271 nan 8.240 nan 0.000 0.439 152 I N 4.703 125.322 120.570 0.081 0.000 2.382 152 I HA 0.417 4.592 4.170 0.008 0.000 0.286 152 I C 0.021 176.186 176.117 0.079 0.000 1.002 152 I CA -0.679 60.667 61.300 0.077 0.000 1.135 152 I CB 1.023 39.060 38.000 0.063 0.000 1.288 152 I HN 0.494 nan 8.210 nan 0.000 0.448 153 L N 5.066 126.341 121.223 0.087 0.000 2.440 153 L HA 0.489 4.834 4.340 0.008 0.000 0.262 153 L C 0.818 177.728 176.870 0.067 0.000 1.072 153 L CA -1.130 53.759 54.840 0.082 0.000 0.798 153 L CB 0.711 42.833 42.059 0.104 0.000 1.307 153 L HN 0.537 nan 8.230 nan 0.000 0.475 154 K N -0.071 120.363 120.400 0.058 0.000 2.436 154 K HA 0.275 4.600 4.320 0.008 0.000 0.275 154 K C 0.716 177.340 176.600 0.041 0.000 0.999 154 K CA 0.324 56.638 56.287 0.045 0.000 0.980 154 K CB 0.344 32.867 32.500 0.038 0.000 0.919 154 K HN 0.773 nan 8.250 nan 0.000 0.484 155 G N 0.908 109.727 108.800 0.032 0.000 2.225 155 G HA2 -0.261 3.704 3.960 0.008 0.000 0.254 155 G HA3 -0.261 3.704 3.960 0.008 0.000 0.254 155 G C 0.023 174.931 174.900 0.013 0.000 0.988 155 G CA 0.058 45.171 45.100 0.021 0.000 0.625 155 G HN 0.532 nan 8.290 nan 0.000 0.527 156 V N 1.221 121.148 119.914 0.022 0.000 2.521 156 V HA 0.426 4.551 4.120 0.008 0.000 0.286 156 V C 1.024 177.137 176.094 0.033 0.000 1.034 156 V CA 0.073 62.385 62.300 0.020 0.000 1.045 156 V CB 1.116 32.962 31.823 0.037 0.000 0.974 156 V HN 0.612 nan 8.190 nan 0.000 0.480 157 C N 7.699 127.019 119.300 0.034 0.000 2.351 157 C HA 0.648 5.113 4.460 0.008 0.000 0.326 157 C C -0.156 174.885 174.990 0.084 0.000 1.272 157 C CA -0.734 58.313 59.018 0.048 0.000 1.650 157 C CB -0.503 27.257 27.740 0.035 0.000 2.257 157 C HN 0.805 nan 8.230 nan 0.000 0.505 158 I N 7.885 128.503 120.570 0.080 0.000 2.354 158 I HA 0.355 4.530 4.170 0.008 0.000 0.292 158 I C -1.955 174.211 176.117 0.081 0.000 0.989 158 I CA -1.811 59.542 61.300 0.089 0.000 1.188 158 I CB 1.671 39.702 38.000 0.052 0.000 1.342 158 I HN 0.452 nan 8.210 nan 0.000 0.457 159 P HA 0.050 nan 4.420 nan 0.000 0.271 159 P C -0.775 176.577 177.300 0.087 0.000 1.244 159 P CA -0.368 62.782 63.100 0.084 0.000 0.793 159 P CB 0.346 32.097 31.700 0.085 0.000 0.984 160 N N 1.634 120.395 118.700 0.102 0.000 2.441 160 N HA -0.030 4.715 4.740 0.008 0.000 0.251 160 N C 0.419 175.982 175.510 0.088 0.000 1.242 160 N CA 0.457 53.584 53.050 0.128 0.000 0.898 160 N CB -0.791 37.803 38.487 0.178 0.000 1.100 160 N HN 0.499 nan 8.380 nan 0.000 0.443 161 N N -0.295 118.438 118.700 0.054 0.000 2.708 161 N HA -0.183 4.562 4.740 0.008 0.000 0.255 161 N C -1.929 173.662 175.510 0.135 0.000 1.046 161 N CA 0.337 53.375 53.050 -0.019 0.000 0.715 161 N CB -0.916 37.390 38.487 -0.302 0.000 0.895 161 N HN 0.256 nan 8.380 nan 0.000 0.545 162 V N 0.904 120.942 119.914 0.208 0.000 2.735 162 V HA 0.611 4.736 4.120 0.008 0.000 0.310 162 V C 0.110 176.222 176.094 0.030 0.000 1.061 162 V CA -0.875 61.476 62.300 0.085 0.000 0.913 162 V CB 2.286 34.103 31.823 -0.009 0.000 1.005 162 V HN 0.090 nan 8.190 nan 0.000 0.428 163 V N 4.651 124.503 119.914 -0.104 0.000 2.435 163 V HA 0.510 4.635 4.120 0.008 0.000 0.290 163 V C -0.261 175.602 176.094 -0.384 0.000 1.030 163 V CA -0.637 61.448 62.300 -0.358 0.000 0.881 163 V CB 1.786 33.348 31.823 -0.435 0.000 0.983 163 V HN 0.584 nan 8.190 nan 0.000 0.445 164 V N 3.756 123.404 119.914 -0.442 0.000 2.398 164 V HA 0.637 4.762 4.120 0.008 0.000 0.286 164 V C 0.908 176.759 176.094 -0.405 0.000 1.026 164 V CA -0.345 61.742 62.300 -0.355 0.000 0.868 164 V CB 1.503 33.178 31.823 -0.247 0.000 0.982 164 V HN 0.977 nan 8.190 nan 0.000 0.443 165 G N 3.090 111.704 108.800 -0.310 0.000 2.539 165 G HA2 0.393 4.358 3.960 0.008 0.000 0.258 165 G HA3 0.393 4.358 3.960 0.008 0.000 0.258 165 G C 0.362 175.151 174.900 -0.186 0.000 1.202 165 G CA -0.096 44.838 45.100 -0.277 0.000 0.851 165 G HN 0.951 nan 8.290 nan 0.000 0.556 166 S N 0.512 116.127 115.700 -0.140 0.000 2.558 166 S HA 0.050 4.525 4.470 0.008 0.000 0.288 166 S C 0.637 175.293 174.600 0.093 0.000 1.318 166 S CA 0.329 58.503 58.200 -0.044 0.000 1.056 166 S CB 0.091 63.330 63.200 0.066 0.000 0.853 166 S HN 0.889 nan 8.310 nan 0.000 0.505 167 H N -1.378 117.667 119.070 -0.042 0.000 3.047 167 H HA -0.132 4.429 4.556 0.009 0.000 0.263 167 H C -0.180 175.140 175.328 -0.013 0.000 1.168 167 H CA 1.096 57.133 56.048 -0.019 0.000 1.152 167 H CB -2.591 27.162 29.762 -0.015 0.000 1.278 167 H HN 0.780 nan 8.280 nan 0.000 0.339 168 T N 1.469 116.046 114.554 0.038 0.000 2.897 168 T HA 0.398 4.753 4.350 0.008 0.000 0.294 168 T C 0.855 175.587 174.700 0.053 0.000 1.004 168 T CA -0.430 61.691 62.100 0.035 0.000 1.106 168 T CB 2.341 71.197 68.868 -0.020 0.000 0.949 168 T HN 0.039 nan 8.240 nan 0.000 0.520 169 V N 4.725 124.699 119.914 0.100 0.000 2.357 169 V HA 0.352 4.477 4.120 0.008 0.000 0.284 169 V C -0.057 176.158 176.094 0.202 0.000 1.018 169 V CA -0.766 61.616 62.300 0.137 0.000 0.841 169 V CB 1.096 33.008 31.823 0.148 0.000 0.991 169 V HN 0.695 nan 8.190 nan 0.000 0.437 170 L N 6.131 127.446 121.223 0.154 0.000 2.264 170 L HA 0.392 4.737 4.340 0.008 0.000 0.289 170 L C 0.457 177.412 176.870 0.142 0.000 1.044 170 L CA -0.358 54.556 54.840 0.124 0.000 0.807 170 L CB 0.769 42.887 42.059 0.097 0.000 1.192 170 L HN 0.907 nan 8.230 nan 0.000 0.425 171 Y N 1.845 122.183 120.300 0.064 0.000 2.430 171 Y HA 0.330 4.885 4.550 0.008 0.000 0.248 171 Y C 0.346 176.248 175.900 0.003 0.000 1.108 171 Y CA -0.861 57.257 58.100 0.029 0.000 1.264 171 Y CB 0.308 38.779 38.460 0.019 0.000 1.172 171 Y HN 0.426 nan 8.280 nan 0.000 0.520 172 K N 0.056 120.154 120.400 -0.504 0.000 2.512 172 K HA 0.625 4.950 4.320 0.008 0.000 0.263 172 K C -0.950 175.430 176.600 -0.367 0.000 0.966 172 K CA -0.895 55.172 56.287 -0.366 0.000 0.851 172 K CB 1.856 34.116 32.500 -0.400 0.000 1.395 172 K HN -0.102 nan 8.250 nan 0.000 0.440 173 S N 0.621 116.158 115.700 -0.271 0.000 2.593 173 S HA 0.382 4.857 4.470 0.008 0.000 0.269 173 S C -0.755 173.590 174.600 -0.425 0.000 1.334 173 S CA -0.346 57.742 58.200 -0.187 0.000 1.015 173 S CB -0.105 63.038 63.200 -0.095 0.000 0.912 173 S HN 0.360 nan 8.310 nan 0.000 0.541 174 F N 0.449 120.363 119.950 -0.059 0.000 2.579 174 F HA 0.478 5.010 4.527 0.008 0.000 0.324 174 F C 1.144 176.931 175.800 -0.022 0.000 1.058 174 F CA -0.713 57.260 58.000 -0.045 0.000 0.944 174 F CB 1.767 40.740 39.000 -0.045 0.000 1.245 174 F HN 0.471 nan 8.300 nan 0.000 0.477 175 K N -0.406 120.095 120.400 0.167 0.000 2.474 175 K HA 0.071 4.396 4.320 0.008 0.000 0.204 175 K C -0.277 176.384 176.600 0.102 0.000 1.220 175 K CA -0.024 56.322 56.287 0.099 0.000 0.966 175 K CB 0.608 33.138 32.500 0.049 0.000 1.049 175 K HN 0.460 nan 8.250 nan 0.000 0.554 176 E N 3.317 123.592 120.200 0.126 0.000 2.217 176 E HA 0.055 4.410 4.350 0.008 0.000 0.279 176 E C -2.370 174.270 176.600 0.067 0.000 1.068 176 E CA -2.252 54.200 56.400 0.086 0.000 0.882 176 E CB 0.657 30.408 29.700 0.085 0.000 1.039 176 E HN -0.067 nan 8.360 nan 0.000 0.418 177 P HA 0.212 nan 4.420 nan 0.000 0.282 177 P C -0.849 176.479 177.300 0.047 0.000 1.287 177 P CA -0.416 62.720 63.100 0.059 0.000 0.792 177 P CB 0.496 32.241 31.700 0.074 0.000 1.163 178 N N -3.175 115.552 118.700 0.046 0.000 2.740 178 N HA -0.137 4.608 4.740 0.008 0.000 0.248 178 N C 0.147 175.677 175.510 0.034 0.000 1.062 178 N CA 1.000 54.076 53.050 0.044 0.000 0.704 178 N CB -2.489 36.029 38.487 0.053 0.000 0.968 178 N HN 0.740 nan 8.380 nan 0.000 0.547 179 C N -3.650 115.659 119.300 0.015 0.000 3.213 179 C HA 0.857 5.321 4.460 0.008 0.000 0.319 179 C C 0.291 175.246 174.990 -0.060 0.000 1.386 179 C CA -0.922 58.083 59.018 -0.021 0.000 1.494 179 C CB 1.831 29.544 27.740 -0.045 0.000 1.905 179 C HN 0.046 nan 8.230 nan 0.000 0.456 180 V N 1.710 121.567 119.914 -0.095 0.000 2.417 180 V HA 0.534 4.659 4.120 0.008 0.000 0.291 180 V C -0.203 175.766 176.094 -0.208 0.000 1.024 180 V CA -0.158 62.047 62.300 -0.158 0.000 0.861 180 V CB 1.233 32.973 31.823 -0.139 0.000 0.985 180 V HN 0.764 nan 8.190 nan 0.000 0.436 181 I N 3.984 124.383 120.570 -0.284 0.000 2.433 181 I HA 0.864 5.039 4.170 0.008 0.000 0.292 181 I C 0.132 176.101 176.117 -0.247 0.000 1.001 181 I CA -0.261 60.830 61.300 -0.348 0.000 1.119 181 I CB 1.853 39.483 38.000 -0.616 0.000 1.289 181 I HN 0.784 nan 8.210 nan 0.000 0.438 182 A N 4.173 126.894 122.820 -0.165 0.000 2.599 182 A HA 0.942 5.267 4.320 0.008 0.000 0.290 182 A C -0.359 177.202 177.584 -0.038 0.000 1.101 182 A CA -0.100 51.875 52.037 -0.103 0.000 0.674 182 A CB 1.345 20.280 19.000 -0.109 0.000 1.277 182 A HN 1.293 nan 8.150 nan 0.000 0.419 183 G N -0.879 107.915 108.800 -0.010 0.000 2.655 183 G HA2 0.444 4.409 3.960 0.008 0.000 0.680 183 G HA3 0.444 4.409 3.960 0.008 0.000 0.680 183 G C -0.181 174.753 174.900 0.057 0.000 1.302 183 G CA 0.305 45.417 45.100 0.019 0.000 0.872 183 G HN 2.211 nan 8.290 nan 0.000 0.540 184 S N 0.971 116.707 115.700 0.059 0.000 2.707 184 S HA 0.748 5.223 4.470 0.008 0.000 0.303 184 S C -1.640 173.004 174.600 0.074 0.000 1.132 184 S CA -0.275 57.975 58.200 0.084 0.000 1.046 184 S CB 1.072 64.307 63.200 0.057 0.000 1.004 184 S HN 0.937 nan 8.310 nan 0.000 0.483 185 P HA 0.419 nan 4.420 nan 0.000 0.275 185 P C -0.420 177.000 177.300 0.199 0.000 1.228 185 P CA -0.529 62.697 63.100 0.210 0.000 0.786 185 P CB 0.649 32.503 31.700 0.257 0.000 0.927 186 A N 3.076 126.043 122.820 0.246 0.000 2.566 186 A HA 0.273 4.598 4.320 0.008 0.000 0.245 186 A C 0.651 178.375 177.584 0.234 0.000 1.056 186 A CA 0.346 52.492 52.037 0.182 0.000 0.757 186 A CB -0.468 18.650 19.000 0.196 0.000 0.979 186 A HN 0.713 nan 8.150 nan 0.000 0.508 187 K N 2.426 122.895 120.400 0.115 0.000 2.533 187 K HA 0.597 4.922 4.320 0.008 0.000 0.272 187 K C -1.140 175.442 176.600 -0.030 0.000 0.985 187 K CA -0.949 55.424 56.287 0.143 0.000 0.876 187 K CB 1.101 33.675 32.500 0.124 0.000 1.452 187 K HN 0.405 nan 8.250 nan 0.000 0.439 188 I N 2.605 123.172 120.570 -0.004 0.000 2.662 188 I HA -0.096 4.079 4.170 0.008 0.000 0.285 188 I C 1.162 177.255 176.117 -0.040 0.000 1.161 188 I CA -0.118 61.139 61.300 -0.073 0.000 1.415 188 I CB 0.770 38.767 38.000 -0.005 0.000 1.385 188 I HN 0.573 nan 8.210 nan 0.000 0.552 189 V N 2.295 122.169 119.914 -0.067 0.000 3.604 189 V HA 0.347 4.472 4.120 0.008 0.000 0.277 189 V C 0.358 176.429 176.094 -0.038 0.000 1.399 189 V CA 0.065 62.338 62.300 -0.045 0.000 1.034 189 V CB -0.177 31.613 31.823 -0.055 0.000 0.824 189 V HN 0.763 nan 8.190 nan 0.000 0.439 190 K N 0.551 120.924 120.400 -0.045 0.000 2.557 190 K HA 0.536 4.861 4.320 0.008 0.000 0.257 190 K C -1.235 175.352 176.600 -0.021 0.000 0.933 190 K CA -0.352 55.918 56.287 -0.028 0.000 0.820 190 K CB 2.712 35.194 32.500 -0.031 0.000 1.330 190 K HN 0.426 nan 8.250 nan 0.000 0.432 191 E N 1.616 121.813 120.200 -0.005 0.000 2.281 191 E HA 0.357 4.712 4.350 0.008 0.000 0.262 191 E C -0.759 175.850 176.600 0.014 0.000 0.933 191 E CA -1.006 55.398 56.400 0.006 0.000 0.809 191 E CB 1.081 30.789 29.700 0.012 0.000 1.242 191 E HN 0.619 nan 8.360 nan 0.000 0.418 192 N N 0.379 119.093 118.700 0.023 0.000 2.780 192 N HA -0.165 4.580 4.740 0.008 0.000 0.247 192 N C -0.960 174.567 175.510 0.027 0.000 1.076 192 N CA 0.946 54.014 53.050 0.028 0.000 0.688 192 N CB -1.754 36.748 38.487 0.024 0.000 0.957 192 N HN 0.426 nan 8.380 nan 0.000 0.551 193 I N -4.305 116.287 120.570 0.035 0.000 3.108 193 I HA 0.898 5.073 4.170 0.008 0.000 0.312 193 I C -0.170 175.979 176.117 0.054 0.000 1.095 193 I CA -1.289 60.037 61.300 0.044 0.000 1.000 193 I CB 2.197 40.231 38.000 0.057 0.000 1.229 193 I HN -0.184 nan 8.210 nan 0.000 0.454 194 V N 3.626 123.574 119.914 0.057 0.000 2.808 194 V HA 0.611 4.736 4.120 0.008 0.000 0.308 194 V C -1.558 174.606 176.094 0.117 0.000 1.099 194 V CA -0.334 61.981 62.300 0.025 0.000 0.920 194 V CB 1.912 33.721 31.823 -0.024 0.000 1.014 194 V HN 0.997 nan 8.190 nan 0.000 0.425 195 W N 5.091 126.464 121.300 0.123 0.000 2.509 195 W HA 0.927 5.591 4.660 0.007 0.000 0.351 195 W C -0.301 176.319 176.519 0.168 0.000 1.107 195 W CA -0.458 56.980 57.345 0.155 0.000 1.264 195 W CB 1.505 31.123 29.460 0.264 0.000 1.312 195 W HN 0.905 nan 8.180 nan 0.000 0.608 196 G N 0.833 109.823 108.800 0.317 0.000 2.766 196 G HA2 0.410 4.375 3.960 0.008 0.000 0.288 196 G HA3 0.410 4.375 3.960 0.008 0.000 0.288 196 G C -0.030 174.996 174.900 0.210 0.000 1.408 196 G CA -0.988 44.190 45.100 0.129 0.000 0.852 196 G HN 0.515 nan 8.290 nan 0.000 0.487 197 R N -0.787 119.777 120.500 0.107 0.000 2.173 197 R HA 0.146 4.491 4.340 0.008 0.000 0.208 197 R C -0.003 176.284 176.300 -0.023 0.000 1.035 197 R CA 0.499 56.616 56.100 0.028 0.000 1.004 197 R CB 0.157 30.488 30.300 0.052 0.000 0.917 197 R HN 0.064 nan 8.270 nan 0.000 0.462 198 K N 1.144 121.532 120.400 -0.020 0.000 2.389 198 K HA 0.230 4.555 4.320 0.008 0.000 0.261 198 K C 0.421 176.943 176.600 -0.130 0.000 1.014 198 K CA -0.106 56.123 56.287 -0.096 0.000 0.920 198 K CB 1.629 33.937 32.500 -0.321 0.000 1.149 198 K HN 0.041 nan 8.250 nan 0.000 0.444 199 M N 1.289 120.868 119.600 -0.034 0.000 2.460 199 M HA -0.134 4.351 4.480 0.008 0.000 0.263 199 M C 1.481 177.780 176.300 -0.001 0.000 1.071 199 M CA 1.481 56.781 55.300 -0.000 0.000 1.096 199 M CB -0.348 32.276 32.600 0.040 0.000 1.408 199 M HN 0.590 nan 8.290 nan 0.000 0.463 200 Y N -1.262 118.999 120.300 -0.066 0.000 2.421 200 Y HA 0.018 4.572 4.550 0.006 0.000 0.292 200 Y C 0.894 176.750 175.900 -0.072 0.000 1.136 200 Y CA 0.292 58.337 58.100 -0.092 0.000 1.255 200 Y CB -1.048 37.322 38.460 -0.150 0.000 0.991 200 Y HN 0.107 nan 8.280 nan 0.000 0.552 201 H N 1.124 119.937 119.070 -0.428 0.000 2.732 201 H HA 0.135 4.695 4.556 0.007 0.000 0.351 201 H C 1.109 176.387 175.328 -0.083 0.000 1.090 201 H CA 0.358 56.236 56.048 -0.284 0.000 1.431 201 H CB 1.778 31.330 29.762 -0.350 0.000 1.447 201 H HN 0.301 nan 8.280 nan 0.000 0.582 202 S N 1.579 117.364 115.700 0.142 0.000 2.355 202 S HA -0.050 4.425 4.470 0.008 0.000 0.222 202 S C 1.012 175.643 174.600 0.050 0.000 1.031 202 S CA 1.539 59.792 58.200 0.088 0.000 0.993 202 S CB 0.163 63.418 63.200 0.091 0.000 0.859 202 S HN 0.879 nan 8.310 nan 0.000 0.453 203 T N -1.450 113.119 114.554 0.025 0.000 2.841 203 T HA 0.467 4.822 4.350 0.008 0.000 0.296 203 T C 0.900 175.517 174.700 -0.139 0.000 1.166 203 T CA -0.657 61.425 62.100 -0.030 0.000 1.007 203 T CB 1.182 70.086 68.868 0.059 0.000 1.253 203 T HN 0.146 nan 8.240 nan 0.000 0.511 204 M N 0.080 119.503 119.600 -0.295 0.000 2.279 204 M HA 0.006 4.491 4.480 0.008 0.000 0.264 204 M C 1.259 177.347 176.300 -0.353 0.000 1.062 204 M CA 1.478 56.559 55.300 -0.365 0.000 1.099 204 M CB -1.050 31.249 32.600 -0.502 0.000 1.394 204 M HN 0.708 nan 8.290 nan 0.000 0.426 205 Y N 1.509 121.704 120.300 -0.174 0.000 2.497 205 Y HA -0.104 4.450 4.550 0.008 0.000 0.292 205 Y C 1.812 177.646 175.900 -0.110 0.000 1.137 205 Y CA 0.794 58.832 58.100 -0.104 0.000 1.285 205 Y CB -0.465 37.927 38.460 -0.114 0.000 0.991 205 Y HN 0.398 nan 8.280 nan 0.000 0.556 206 D N -0.353 119.988 120.400 -0.098 0.000 2.355 206 D HA -0.080 4.565 4.640 0.008 0.000 0.218 206 D C -0.005 175.914 176.300 -0.634 0.000 1.004 206 D CA 0.762 54.583 54.000 -0.298 0.000 0.880 206 D CB 0.075 40.696 40.800 -0.298 0.000 0.911 206 D HN 0.262 nan 8.370 nan 0.000 0.528 207 D N 0.298 120.425 120.400 -0.455 0.000 2.460 207 D HA 0.140 4.785 4.640 0.008 0.000 0.232 207 D C -1.927 174.300 176.300 -0.123 0.000 1.079 207 D CA -2.224 51.562 54.000 -0.356 0.000 0.864 207 D CB 2.021 42.669 40.800 -0.253 0.000 1.048 207 D HN -0.164 nan 8.370 nan 0.000 0.523 208 P HA -0.061 nan 4.420 nan 0.000 0.226 208 P C 1.216 178.474 177.300 -0.070 0.000 1.153 208 P CA 0.941 64.014 63.100 -0.045 0.000 0.777 208 P CB 0.046 31.733 31.700 -0.023 0.000 0.794 209 T N -3.695 110.820 114.554 -0.065 0.000 3.118 209 T HA 0.034 4.389 4.350 0.008 0.000 0.260 209 T C 1.367 175.987 174.700 -0.134 0.000 1.139 209 T CA 0.617 62.664 62.100 -0.088 0.000 1.085 209 T CB -0.943 67.898 68.868 -0.046 0.000 0.934 209 T HN 0.081 nan 8.240 nan 0.000 0.518 210 L N 0.228 121.394 121.223 -0.096 0.000 2.640 210 L HA 0.331 4.676 4.340 0.008 0.000 0.230 210 L C 2.226 178.991 176.870 -0.173 0.000 1.123 210 L CA -0.106 54.717 54.840 -0.028 0.000 0.900 210 L CB -0.503 41.581 42.059 0.043 0.000 1.146 210 L HN 0.286 nan 8.230 nan 0.000 0.484 211 N N 1.373 119.880 118.700 -0.321 0.000 2.149 211 N HA -0.243 4.502 4.740 0.008 0.000 0.188 211 N C 1.593 176.638 175.510 -0.775 0.000 1.019 211 N CA 1.670 54.342 53.050 -0.631 0.000 0.857 211 N CB 0.049 38.337 38.487 -0.332 0.000 0.997 211 N HN 0.558 nan 8.380 nan 0.000 0.426 212 E N 0.415 120.205 120.200 -0.682 0.000 2.418 212 E HA -0.119 4.236 4.350 0.008 0.000 0.197 212 E C 0.751 176.884 176.600 -0.777 0.000 1.026 212 E CA 0.747 56.710 56.400 -0.728 0.000 0.862 212 E CB -0.224 29.004 29.700 -0.787 0.000 0.799 212 E HN 0.436 nan 8.360 nan 0.000 0.518 213 F N 0.091 119.835 119.950 -0.343 0.000 2.749 213 F HA 0.187 4.719 4.527 0.008 0.000 0.300 213 F C 0.481 176.229 175.800 -0.087 0.000 1.103 213 F CA -0.521 57.359 58.000 -0.200 0.000 1.342 213 F CB 0.269 39.148 39.000 -0.201 0.000 1.098 213 F HN 0.055 nan 8.300 nan 0.000 0.586 214 Y N -1.725 118.583 120.300 0.012 0.000 2.698 214 Y HA 0.818 5.373 4.550 0.009 0.000 0.332 214 Y C -0.291 175.610 175.900 0.001 0.000 1.119 214 Y CA -1.946 56.159 58.100 0.008 0.000 1.109 214 Y CB 1.270 39.718 38.460 -0.019 0.000 1.308 214 Y HN -0.180 nan 8.280 nan 0.000 0.499 215 K N 0.000 120.580 120.400 0.300 0.000 2.780 215 K HA 0.000 4.325 4.320 0.008 0.000 0.191 215 K CA 0.000 56.414 56.287 0.212 0.000 0.838 215 K CB 0.000 32.502 32.500 0.003 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543