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 2ov2_1_F DATA FIRST_RESID 0 DATA SEQUENCE SMQAIKCVVV GDGAVGKTCL LISYTTNAFP GEYIPTVFDN YSANVMVDGK DATA SEQUENCE PVNLGLWDTA GQEDYDRLRP LSYPQTDVFL ICFSLVSPAS FENVRAKWYP DATA SEQUENCE EVRHHCPHTP ILLVGTKLDL RDDKDTIERL RDKKLAPITY PQGLAMAREI DATA SEQUENCE GSVKYLECSA LTQRGLKTVF DEAIRAVLG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.612 174.600 0.021 0.000 1.055 0 S CA 0.000 58.211 58.200 0.019 0.000 1.107 0 S CB 0.000 63.213 63.200 0.022 0.000 0.593 1 M N 1.575 121.189 119.600 0.022 0.000 2.243 1 M HA 0.386 4.865 4.480 -0.001 0.000 0.341 1 M C 0.308 176.625 176.300 0.029 0.000 1.130 1 M CA -0.005 55.310 55.300 0.024 0.000 1.162 1 M CB 0.088 32.702 32.600 0.023 0.000 1.497 1 M HN 0.927 nan 8.290 nan 0.000 0.456 2 Q N 1.770 121.587 119.800 0.029 0.000 2.311 2 Q HA 0.504 4.844 4.340 -0.001 0.000 0.272 2 Q C -1.313 174.712 176.000 0.042 0.000 1.012 2 Q CA 0.167 55.990 55.803 0.033 0.000 0.891 2 Q CB 0.551 29.308 28.738 0.033 0.000 1.201 2 Q HN 0.735 nan 8.270 nan 0.000 0.391 3 A N 4.897 127.745 122.820 0.046 0.000 2.449 3 A HA 0.761 5.081 4.320 -0.001 0.000 0.302 3 A C -1.266 176.354 177.584 0.061 0.000 1.048 3 A CA -0.732 51.342 52.037 0.061 0.000 0.708 3 A CB 1.145 20.185 19.000 0.068 0.000 1.274 3 A HN 0.745 nan 8.150 nan 0.000 0.410 4 I N 1.485 122.102 120.570 0.078 0.000 2.436 4 I HA 0.356 4.526 4.170 -0.001 0.000 0.289 4 I C -0.053 176.120 176.117 0.095 0.000 1.010 4 I CA -0.462 60.879 61.300 0.068 0.000 1.098 4 I CB 2.144 40.188 38.000 0.074 0.000 1.266 4 I HN 0.703 nan 8.210 nan 0.000 0.434 5 K N 6.270 126.690 120.400 0.034 0.000 2.264 5 K HA 0.404 4.723 4.320 -0.001 0.000 0.277 5 K C -1.141 175.411 176.600 -0.080 0.000 1.067 5 K CA -0.359 55.929 56.287 0.001 0.000 0.900 5 K CB 1.098 33.484 32.500 -0.190 0.000 1.124 5 K HN 0.708 nan 8.250 nan 0.000 0.469 6 C N 5.570 124.908 119.300 0.062 0.000 2.281 6 C HA 0.551 5.010 4.460 -0.001 0.000 0.323 6 C C -0.675 174.366 174.990 0.085 0.000 1.270 6 C CA -0.490 58.548 59.018 0.033 0.000 1.559 6 C CB 0.060 27.892 27.740 0.153 0.000 2.239 6 C HN 0.617 nan 8.230 nan 0.000 0.488 7 V N 7.242 127.088 119.914 -0.114 0.000 2.398 7 V HA 0.469 4.589 4.120 -0.001 0.000 0.286 7 V C -0.164 176.028 176.094 0.165 0.000 1.026 7 V CA -0.355 61.964 62.300 0.031 0.000 0.868 7 V CB 1.673 33.385 31.823 -0.185 0.000 0.982 7 V HN 0.719 nan 8.190 nan 0.000 0.443 8 V N 6.192 126.250 119.914 0.240 0.000 2.357 8 V HA 0.621 4.741 4.120 -0.001 0.000 0.284 8 V C -0.066 176.111 176.094 0.139 0.000 1.018 8 V CA -0.524 61.882 62.300 0.176 0.000 0.841 8 V CB 1.481 33.401 31.823 0.161 0.000 0.991 8 V HN 0.739 nan 8.190 nan 0.000 0.437 9 V N 2.052 121.993 119.914 0.046 0.000 3.001 9 V HA 1.165 5.284 4.120 -0.001 0.000 0.314 9 V C 0.051 175.803 176.094 -0.571 0.000 1.099 9 V CA 0.036 62.213 62.300 -0.204 0.000 0.989 9 V CB 1.705 33.485 31.823 -0.072 0.000 1.040 9 V HN 1.368 nan 8.190 nan 0.000 0.434 10 G N 1.158 109.234 108.800 -1.207 0.000 2.321 10 G HA2 0.352 4.312 3.960 -0.001 0.000 0.298 10 G HA3 0.352 4.312 3.960 -0.001 0.000 0.298 10 G C -1.712 172.773 174.900 -0.692 0.000 1.385 10 G CA -0.649 43.690 45.100 -1.268 0.000 0.856 10 G HN 0.895 nan 8.290 nan 0.000 0.584 11 D N -0.125 120.275 120.400 -0.000 0.000 2.390 11 D HA 0.439 5.079 4.640 -0.001 0.000 0.236 11 D C 1.387 177.808 176.300 0.203 0.000 1.189 11 D CA 1.295 55.511 54.000 0.360 0.000 0.887 11 D CB 0.527 41.555 40.800 0.379 0.000 1.198 11 D HN 0.727 nan 8.370 nan 0.000 0.444 12 G N -0.369 108.583 108.800 0.254 0.000 2.630 12 G HA2 0.328 4.287 3.960 -0.001 0.000 0.236 12 G HA3 0.328 4.287 3.960 -0.001 0.000 0.236 12 G C 0.745 175.746 174.900 0.169 0.000 1.248 12 G CA 0.211 45.443 45.100 0.219 0.000 0.844 12 G HN 0.931 nan 8.290 nan 0.000 0.588 13 A N -0.606 122.301 122.820 0.146 0.000 3.100 13 A HA -0.229 4.091 4.320 -0.001 0.000 0.268 13 A C 1.976 179.531 177.584 -0.048 0.000 1.227 13 A CA 2.608 54.622 52.037 -0.039 0.000 0.967 13 A CB -2.209 16.764 19.000 -0.045 0.000 1.066 13 A HN 2.222 nan 8.150 nan 0.000 0.787 14 V N -4.017 115.906 119.914 0.016 0.000 2.788 14 V HA 0.504 4.624 4.120 -0.001 0.000 0.251 14 V C 1.843 177.925 176.094 -0.020 0.000 1.068 14 V CA 1.581 63.889 62.300 0.012 0.000 1.090 14 V CB -0.137 31.711 31.823 0.041 0.000 0.710 14 V HN 2.498 nan 8.190 nan 0.000 0.467 15 G N 0.166 108.953 108.800 -0.022 0.000 2.157 15 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.118 15 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.118 15 G C 0.432 175.330 174.900 -0.003 0.000 1.032 15 G CA 0.220 45.309 45.100 -0.018 0.000 0.697 15 G HN 0.465 nan 8.290 nan 0.000 0.495 16 K N -0.349 120.056 120.400 0.008 0.000 2.057 16 K HA -0.033 4.287 4.320 -0.001 0.000 0.206 16 K C 2.510 179.142 176.600 0.053 0.000 1.050 16 K CA 1.799 58.104 56.287 0.030 0.000 0.935 16 K CB -0.158 32.359 32.500 0.029 0.000 0.715 16 K HN 0.314 nan 8.250 nan 0.000 0.439 17 T N 0.844 115.419 114.554 0.035 0.000 2.770 17 T HA -0.124 4.226 4.350 -0.001 0.000 0.263 17 T C 2.169 176.828 174.700 -0.067 0.000 1.039 17 T CA 0.983 63.094 62.100 0.018 0.000 1.142 17 T CB -0.386 68.497 68.868 0.025 0.000 0.868 17 T HN 0.272 nan 8.240 nan 0.000 0.435 18 C N 1.192 120.421 119.300 -0.119 0.000 2.413 18 C HA -0.036 4.424 4.460 -0.001 0.000 0.276 18 C C 2.673 177.628 174.990 -0.058 0.000 1.248 18 C CA 0.513 59.395 59.018 -0.227 0.000 1.742 18 C CB -1.407 26.122 27.740 -0.352 0.000 2.017 18 C HN 0.555 nan 8.230 nan 0.000 0.481 19 L N 0.544 121.788 121.223 0.035 0.000 2.013 19 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 19 L C 2.307 179.281 176.870 0.172 0.000 1.073 19 L CA 2.057 56.978 54.840 0.135 0.000 0.753 19 L CB -0.495 41.647 42.059 0.138 0.000 0.890 19 L HN 0.323 nan 8.230 nan 0.000 0.432 20 L N -1.116 120.167 121.223 0.100 0.000 2.044 20 L HA -0.174 4.165 4.340 -0.001 0.000 0.205 20 L C 2.478 179.235 176.870 -0.188 0.000 1.075 20 L CA 0.666 55.505 54.840 -0.003 0.000 0.747 20 L CB -0.579 41.490 42.059 0.017 0.000 0.903 20 L HN 0.267 nan 8.230 nan 0.000 0.435 21 I N -0.658 119.768 120.570 -0.241 0.000 2.315 21 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 21 I C 2.781 178.795 176.117 -0.171 0.000 1.117 21 I CA 1.310 62.436 61.300 -0.291 0.000 1.404 21 I CB -1.146 36.683 38.000 -0.284 0.000 1.071 21 I HN 0.217 nan 8.210 nan 0.000 0.419 22 S N 0.144 115.802 115.700 -0.071 0.000 2.356 22 S HA -0.243 4.226 4.470 -0.001 0.000 0.223 22 S C 2.220 176.826 174.600 0.010 0.000 1.032 22 S CA 1.254 59.466 58.200 0.019 0.000 1.005 22 S CB -0.445 62.833 63.200 0.130 0.000 0.867 22 S HN 0.460 nan 8.310 nan 0.000 0.449 23 Y N 2.475 122.699 120.300 -0.127 0.000 2.163 23 Y HA -0.113 4.437 4.550 -0.001 0.000 0.288 23 Y C 2.738 178.490 175.900 -0.246 0.000 1.136 23 Y CA 2.388 60.366 58.100 -0.204 0.000 1.147 23 Y CB -1.135 37.060 38.460 -0.442 0.000 0.987 23 Y HN 0.467 nan 8.280 nan 0.000 0.509 24 T N -3.810 110.461 114.554 -0.473 0.000 2.942 24 T HA -0.068 4.282 4.350 -0.001 0.000 0.265 24 T C 1.553 176.049 174.700 -0.340 0.000 1.062 24 T CA 1.428 63.221 62.100 -0.512 0.000 1.139 24 T CB -0.828 67.808 68.868 -0.387 0.000 0.883 24 T HN 0.485 nan 8.240 nan 0.000 0.468 25 T N -2.008 112.394 114.554 -0.252 0.000 3.003 25 T HA 0.233 4.583 4.350 -0.001 0.000 0.261 25 T C 0.662 175.287 174.700 -0.124 0.000 1.003 25 T CA -0.054 61.940 62.100 -0.177 0.000 0.917 25 T CB -0.295 68.478 68.868 -0.158 0.000 1.084 25 T HN 0.235 nan 8.240 nan 0.000 0.522 26 N N 1.373 120.006 118.700 -0.112 0.000 2.725 26 N HA -0.117 4.622 4.740 -0.001 0.000 0.249 26 N C -0.262 175.239 175.510 -0.016 0.000 1.103 26 N CA 0.957 53.975 53.050 -0.053 0.000 0.707 26 N CB -1.560 36.892 38.487 -0.058 0.000 1.043 26 N HN 0.989 nan 8.380 nan 0.000 0.553 27 A N -0.388 122.424 122.820 -0.014 0.000 2.435 27 A HA 0.723 5.042 4.320 -0.001 0.000 0.304 27 A C -0.903 176.721 177.584 0.068 0.000 1.064 27 A CA -0.654 51.399 52.037 0.027 0.000 0.727 27 A CB 1.122 20.117 19.000 -0.008 0.000 1.284 27 A HN 0.138 nan 8.150 nan 0.000 0.415 28 F N 2.913 122.844 119.950 -0.032 0.000 2.405 28 F HA 0.588 5.115 4.527 -0.001 0.000 0.355 28 F C -1.992 173.798 175.800 -0.017 0.000 1.121 28 F CA -1.976 56.011 58.000 -0.022 0.000 1.112 28 F CB 1.109 40.100 39.000 -0.014 0.000 1.126 28 F HN 0.365 nan 8.300 nan 0.000 0.481 29 P HA 0.126 nan 4.420 nan 0.000 0.262 29 P C 0.562 177.813 177.300 -0.083 0.000 1.182 29 P CA 0.283 63.243 63.100 -0.232 0.000 0.761 29 P CB 0.875 32.392 31.700 -0.305 0.000 0.795 30 G N 2.116 110.930 108.800 0.023 0.000 2.623 30 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.214 30 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.214 30 G C 0.338 175.288 174.900 0.083 0.000 1.138 30 G CA 0.212 45.365 45.100 0.090 0.000 0.794 30 G HN 0.421 nan 8.290 nan 0.000 0.535 31 E N -0.995 119.236 120.200 0.051 0.000 2.277 31 E HA 0.297 4.647 4.350 -0.001 0.000 0.266 31 E C -1.604 175.067 176.600 0.119 0.000 0.901 31 E CA -1.075 55.370 56.400 0.076 0.000 0.782 31 E CB 1.881 31.603 29.700 0.037 0.000 1.228 31 E HN 0.039 nan 8.360 nan 0.000 0.424 32 Y N 2.423 122.726 120.300 0.006 0.000 2.404 32 Y HA 0.438 4.988 4.550 -0.001 0.000 0.344 32 Y C -0.775 175.130 175.900 0.007 0.000 0.970 32 Y CA -0.976 57.126 58.100 0.003 0.000 1.180 32 Y CB 0.005 38.482 38.460 0.029 0.000 1.138 32 Y HN 0.357 nan 8.280 nan 0.000 0.510 33 I N 9.401 129.947 120.570 -0.041 0.000 2.503 33 I HA 0.303 4.473 4.170 -0.001 0.000 0.282 33 I C -2.254 173.814 176.117 -0.081 0.000 1.059 33 I CA -1.913 59.291 61.300 -0.160 0.000 1.081 33 I CB 1.618 39.578 38.000 -0.066 0.000 1.210 33 I HN 0.509 nan 8.210 nan 0.000 0.450 34 P HA 0.127 nan 4.420 nan 0.000 0.268 34 P C -0.335 176.973 177.300 0.014 0.000 1.208 34 P CA 0.009 63.120 63.100 0.019 0.000 0.777 34 P CB 0.467 32.178 31.700 0.017 0.000 0.875 35 T N 0.847 115.423 114.554 0.036 0.000 2.875 35 T HA 0.231 4.581 4.350 -0.001 0.000 0.284 35 T C 1.322 175.962 174.700 -0.099 0.000 0.995 35 T CA -0.564 61.523 62.100 -0.020 0.000 1.060 35 T CB 1.231 70.106 68.868 0.010 0.000 0.967 35 T HN -0.008 nan 8.240 nan 0.000 0.476 36 V N 1.639 121.434 119.914 -0.198 0.000 2.391 36 V HA 0.375 4.495 4.120 -0.001 0.000 0.237 36 V C -0.004 176.018 176.094 -0.120 0.000 1.046 36 V CA 0.698 62.740 62.300 -0.429 0.000 1.053 36 V CB -0.136 31.394 31.823 -0.489 0.000 0.704 36 V HN 0.817 nan 8.190 nan 0.000 0.475 37 F N -0.174 119.652 119.950 -0.207 0.000 2.650 37 F HA 0.562 5.088 4.527 -0.001 0.000 0.310 37 F C -1.928 173.762 175.800 -0.184 0.000 1.112 37 F CA -0.945 56.968 58.000 -0.145 0.000 0.986 37 F CB 1.635 40.567 39.000 -0.113 0.000 1.285 37 F HN 0.055 nan 8.300 nan 0.000 0.440 38 D N 3.776 123.366 120.400 -1.349 0.000 2.732 38 D HA 0.222 4.861 4.640 -0.001 0.000 0.229 38 D C -1.718 173.539 176.300 -1.738 0.000 1.152 38 D CA -0.590 52.622 54.000 -1.313 0.000 0.854 38 D CB 2.701 42.991 40.800 -0.851 0.000 1.590 38 D HN 0.590 nan 8.370 nan 0.000 0.468 39 N N 1.960 119.810 118.700 -1.417 0.000 2.354 39 N HA 0.279 5.018 4.740 -0.001 0.000 0.287 39 N C -1.597 173.346 175.510 -0.944 0.000 1.016 39 N CA -0.233 52.134 53.050 -1.138 0.000 0.871 39 N CB 1.604 39.530 38.487 -0.935 0.000 1.299 39 N HN 0.331 nan 8.380 nan 0.000 0.482 40 Y N 0.431 120.537 120.300 -0.323 0.000 2.485 40 Y HA 0.434 4.984 4.550 -0.001 0.000 0.345 40 Y C 0.204 176.014 175.900 -0.149 0.000 0.998 40 Y CA -0.824 57.154 58.100 -0.204 0.000 1.059 40 Y CB 2.165 40.533 38.460 -0.154 0.000 1.234 40 Y HN 0.297 nan 8.280 nan 0.000 0.461 41 S N 1.014 116.741 115.700 0.045 0.000 2.568 41 S HA 0.931 5.401 4.470 -0.001 0.000 0.293 41 S C -0.975 173.628 174.600 0.006 0.000 1.089 41 S CA -0.786 57.427 58.200 0.022 0.000 0.945 41 S CB 1.901 65.098 63.200 -0.005 0.000 1.077 41 S HN 0.818 nan 8.310 nan 0.000 0.485 42 A N 2.119 124.941 122.820 0.004 0.000 2.609 42 A HA 0.783 5.102 4.320 -0.001 0.000 0.291 42 A C -1.640 175.940 177.584 -0.008 0.000 1.096 42 A CA -0.928 51.089 52.037 -0.033 0.000 0.684 42 A CB 1.088 20.033 19.000 -0.092 0.000 1.282 42 A HN 0.635 nan 8.150 nan 0.000 0.412 43 N N -0.275 118.411 118.700 -0.024 0.000 2.405 43 N HA 0.659 5.399 4.740 -0.001 0.000 0.299 43 N C -1.157 174.349 175.510 -0.006 0.000 1.075 43 N CA -0.186 52.861 53.050 -0.004 0.000 0.884 43 N CB 1.912 40.394 38.487 -0.008 0.000 1.194 43 N HN 0.404 nan 8.380 nan 0.000 0.491 44 V N 1.795 121.722 119.914 0.022 0.000 2.876 44 V HA 0.442 4.561 4.120 -0.001 0.000 0.312 44 V C -0.521 175.593 176.094 0.033 0.000 1.085 44 V CA -0.731 61.590 62.300 0.034 0.000 0.945 44 V CB 2.263 34.134 31.823 0.079 0.000 1.017 44 V HN 0.544 nan 8.190 nan 0.000 0.428 45 M N 3.929 123.547 119.600 0.029 0.000 2.149 45 M HA 0.607 5.087 4.480 -0.001 0.000 0.342 45 M C -1.102 175.218 176.300 0.034 0.000 1.068 45 M CA -0.173 55.142 55.300 0.026 0.000 0.991 45 M CB 1.437 34.047 32.600 0.016 0.000 1.596 45 M HN 0.392 nan 8.290 nan 0.000 0.439 46 V N 4.823 124.757 119.914 0.034 0.000 2.376 46 V HA 0.331 4.451 4.120 -0.001 0.000 0.287 46 V C -0.509 175.602 176.094 0.028 0.000 1.015 46 V CA -0.842 61.480 62.300 0.036 0.000 0.834 46 V CB 1.381 33.229 31.823 0.041 0.000 1.001 46 V HN 0.928 nan 8.190 nan 0.000 0.428 47 D N 4.247 124.662 120.400 0.025 0.000 2.701 47 D HA -0.212 4.428 4.640 -0.001 0.000 0.235 47 D C 1.392 177.702 176.300 0.018 0.000 1.155 47 D CA 1.711 55.723 54.000 0.020 0.000 0.649 47 D CB -1.118 39.694 40.800 0.020 0.000 1.050 47 D HN 1.433 nan 8.370 nan 0.000 0.425 48 G N -1.187 107.624 108.800 0.017 0.000 2.179 48 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.260 48 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.260 48 G C 0.330 175.239 174.900 0.015 0.000 0.977 48 G CA 0.843 45.951 45.100 0.014 0.000 0.641 48 G HN 0.495 nan 8.290 nan 0.000 0.533 49 K N 1.353 121.764 120.400 0.018 0.000 2.138 49 K HA 0.620 4.939 4.320 -0.001 0.000 0.263 49 K C -2.447 174.165 176.600 0.021 0.000 0.965 49 K CA -2.075 54.224 56.287 0.019 0.000 0.868 49 K CB 2.244 34.756 32.500 0.020 0.000 1.083 49 K HN 0.061 nan 8.250 nan 0.000 0.443 50 P HA 0.218 nan 4.420 nan 0.000 0.290 50 P C -1.032 176.285 177.300 0.028 0.000 1.276 50 P CA -0.561 62.552 63.100 0.022 0.000 0.808 50 P CB 1.163 32.872 31.700 0.016 0.000 0.966 51 V N 3.367 123.302 119.914 0.034 0.000 2.588 51 V HA 0.343 4.463 4.120 -0.001 0.000 0.304 51 V C 0.259 176.382 176.094 0.048 0.000 1.042 51 V CA -0.718 61.608 62.300 0.044 0.000 0.877 51 V CB 1.764 33.619 31.823 0.054 0.000 0.996 51 V HN 0.588 nan 8.190 nan 0.000 0.425 52 N N 3.860 122.592 118.700 0.052 0.000 2.420 52 N HA 0.324 5.064 4.740 -0.001 0.000 0.249 52 N C -1.099 174.461 175.510 0.083 0.000 1.033 52 N CA -0.642 52.443 53.050 0.058 0.000 0.944 52 N CB 1.049 39.568 38.487 0.054 0.000 1.113 52 N HN 0.516 nan 8.380 nan 0.000 0.502 53 L N 4.090 125.366 121.223 0.090 0.000 2.265 53 L HA 0.500 4.840 4.340 -0.001 0.000 0.288 53 L C 0.122 177.077 176.870 0.141 0.000 1.058 53 L CA -0.236 54.680 54.840 0.126 0.000 0.809 53 L CB 0.853 42.994 42.059 0.138 0.000 1.179 53 L HN 0.528 nan 8.230 nan 0.000 0.429 54 G N 6.338 115.259 108.800 0.201 0.000 2.422 54 G HA2 0.598 4.557 3.960 -0.001 0.000 0.317 54 G HA3 0.598 4.557 3.960 -0.001 0.000 0.317 54 G C -1.314 173.811 174.900 0.375 0.000 1.210 54 G CA -0.504 44.752 45.100 0.260 0.000 0.930 54 G HN 0.550 nan 8.290 nan 0.000 0.468 55 L N 1.931 123.303 121.223 0.248 0.000 2.319 55 L HA 0.449 4.789 4.340 -0.001 0.000 0.281 55 L C -1.183 175.799 176.870 0.186 0.000 1.005 55 L CA -0.757 54.280 54.840 0.327 0.000 0.828 55 L CB 1.816 44.054 42.059 0.298 0.000 1.227 55 L HN 0.465 nan 8.230 nan 0.000 0.415 56 W N 2.351 123.712 121.300 0.101 0.000 2.282 56 W HA 0.309 4.969 4.660 -0.000 0.000 0.322 56 W C -0.027 176.568 176.519 0.127 0.000 1.011 56 W CA -0.744 56.680 57.345 0.131 0.000 1.392 56 W CB 0.822 30.448 29.460 0.275 0.000 1.215 56 W HN 0.306 nan 8.180 nan 0.000 0.394 57 D N 2.843 123.276 120.400 0.054 0.000 2.411 57 D HA 0.179 4.819 4.640 -0.001 0.000 0.225 57 D C 0.456 176.822 176.300 0.110 0.000 1.156 57 D CA 0.118 54.166 54.000 0.081 0.000 0.874 57 D CB 0.741 41.571 40.800 0.050 0.000 1.034 57 D HN 0.270 nan 8.370 nan 0.000 0.502 58 T N 0.314 115.015 114.554 0.245 0.000 2.862 58 T HA 0.719 5.068 4.350 -0.001 0.000 0.276 58 T C 0.292 175.099 174.700 0.179 0.000 0.974 58 T CA -0.966 61.311 62.100 0.294 0.000 0.966 58 T CB 1.325 70.386 68.868 0.322 0.000 1.072 58 T HN 0.300 nan 8.240 nan 0.000 0.538 59 A N 0.100 123.036 122.820 0.193 0.000 2.366 59 A HA 0.606 4.925 4.320 -0.001 0.000 0.272 59 A C 1.427 179.160 177.584 0.249 0.000 1.135 59 A CA -0.264 51.887 52.037 0.190 0.000 0.804 59 A CB -0.027 19.093 19.000 0.199 0.000 1.064 59 A HN 1.143 nan 8.150 nan 0.000 0.499 60 G N 1.205 110.140 108.800 0.225 0.000 2.551 60 G HA2 0.049 4.009 3.960 -0.001 0.000 0.216 60 G HA3 0.049 4.009 3.960 -0.001 0.000 0.216 60 G C 0.623 175.747 174.900 0.373 0.000 1.137 60 G CA 0.033 45.302 45.100 0.282 0.000 0.798 60 G HN 0.788 nan 8.290 nan 0.000 0.536 61 Q N 0.594 120.592 119.800 0.329 0.000 2.289 61 Q HA 0.134 4.473 4.340 -0.001 0.000 0.273 61 Q C 1.391 177.551 176.000 0.266 0.000 1.029 61 Q CA 0.092 56.069 55.803 0.291 0.000 0.896 61 Q CB 0.920 29.850 28.738 0.320 0.000 1.182 61 Q HN 0.708 nan 8.270 nan 0.000 0.385 62 E N 2.211 122.518 120.200 0.178 0.000 2.204 62 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 62 E C 0.147 176.770 176.600 0.038 0.000 0.989 62 E CA 1.143 57.609 56.400 0.111 0.000 0.824 62 E CB 0.138 29.869 29.700 0.052 0.000 0.756 62 E HN 0.565 nan 8.360 nan 0.000 0.477 63 D N 0.435 120.813 120.400 -0.037 0.000 2.271 63 D HA -0.164 4.475 4.640 -0.001 0.000 0.207 63 D C 0.470 176.584 176.300 -0.310 0.000 0.983 63 D CA 1.005 54.883 54.000 -0.204 0.000 0.878 63 D CB -0.183 40.415 40.800 -0.336 0.000 0.920 63 D HN 0.458 nan 8.370 nan 0.000 0.479 64 Y N 0.201 120.546 120.300 0.076 0.000 2.625 64 Y HA 0.086 4.636 4.550 -0.001 0.000 0.285 64 Y C 1.348 177.291 175.900 0.073 0.000 1.168 64 Y CA -0.573 57.570 58.100 0.073 0.000 1.250 64 Y CB 0.472 38.987 38.460 0.092 0.000 1.130 64 Y HN -0.206 nan 8.280 nan 0.000 0.526 65 D N 0.881 121.370 120.400 0.149 0.000 2.158 65 D HA -0.212 4.428 4.640 -0.001 0.000 0.197 65 D C 2.190 178.533 176.300 0.071 0.000 0.995 65 D CA 1.331 55.397 54.000 0.110 0.000 0.846 65 D CB -0.033 40.797 40.800 0.049 0.000 0.941 65 D HN 0.517 nan 8.370 nan 0.000 0.456 66 R N 0.225 120.761 120.500 0.060 0.000 2.115 66 R HA -0.039 4.300 4.340 -0.001 0.000 0.226 66 R C 2.135 178.442 176.300 0.012 0.000 1.100 66 R CA 0.690 56.809 56.100 0.031 0.000 0.980 66 R CB -0.587 29.729 30.300 0.027 0.000 0.875 66 R HN 0.157 nan 8.270 nan 0.000 0.445 67 L N 1.298 122.553 121.223 0.053 0.000 2.131 67 L HA 0.073 4.412 4.340 -0.001 0.000 0.206 67 L C 2.726 179.530 176.870 -0.109 0.000 1.087 67 L CA 1.371 56.208 54.840 -0.006 0.000 0.767 67 L CB -0.413 41.681 42.059 0.058 0.000 0.917 67 L HN 0.120 nan 8.230 nan 0.000 0.441 68 R N -0.216 120.244 120.500 -0.067 0.000 2.091 68 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 68 R C -0.722 175.223 176.300 -0.592 0.000 1.136 68 R CA 1.845 57.855 56.100 -0.150 0.000 0.959 68 R CB -1.189 29.148 30.300 0.062 0.000 0.856 68 R HN 0.329 nan 8.270 nan 0.000 0.437 69 P HA -0.058 nan 4.420 nan 0.000 0.234 69 P C 0.539 177.408 177.300 -0.718 0.000 1.167 69 P CA 0.631 63.012 63.100 -1.198 0.000 0.763 69 P CB 0.092 31.304 31.700 -0.814 0.000 0.835 70 L N -0.259 120.704 121.223 -0.433 0.000 2.362 70 L HA -0.104 4.235 4.340 -0.001 0.000 0.219 70 L C 2.111 178.826 176.870 -0.258 0.000 1.134 70 L CA 1.784 56.462 54.840 -0.271 0.000 0.807 70 L CB -1.597 40.334 42.059 -0.213 0.000 0.927 70 L HN 0.073 nan 8.230 nan 0.000 0.447 71 S N -2.691 112.811 115.700 -0.329 0.000 2.527 71 S HA -0.058 4.412 4.470 -0.001 0.000 0.222 71 S C 1.814 176.337 174.600 -0.127 0.000 0.985 71 S CA 0.126 58.220 58.200 -0.177 0.000 0.921 71 S CB -0.414 62.819 63.200 0.055 0.000 0.772 71 S HN 0.301 nan 8.310 nan 0.000 0.529 72 Y N 2.126 122.341 120.300 -0.142 0.000 2.243 72 Y HA 0.320 4.870 4.550 -0.001 0.000 0.293 72 Y C -1.757 174.089 175.900 -0.091 0.000 1.124 72 Y CA -1.825 56.248 58.100 -0.044 0.000 1.159 72 Y CB -2.186 36.300 38.460 0.045 0.000 1.008 72 Y HN 0.202 nan 8.280 nan 0.000 0.527 73 P HA -0.024 nan 4.420 nan 0.000 0.264 73 P C 0.032 177.272 177.300 -0.100 0.000 1.183 73 P CA 1.076 64.174 63.100 -0.002 0.000 0.763 73 P CB 0.311 32.002 31.700 -0.014 0.000 0.807 74 Q N -1.265 118.494 119.800 -0.068 0.000 2.465 74 Q HA -0.142 4.198 4.340 -0.001 0.000 0.248 74 Q C -0.261 175.636 176.000 -0.172 0.000 0.819 74 Q CA 1.051 56.796 55.803 -0.096 0.000 1.219 74 Q CB -3.304 25.379 28.738 -0.091 0.000 1.472 74 Q HN 0.448 nan 8.270 nan 0.000 0.630 75 T N 1.692 116.114 114.554 -0.220 0.000 2.901 75 T HA 0.144 4.494 4.350 -0.001 0.000 0.301 75 T C 1.116 175.673 174.700 -0.238 0.000 1.012 75 T CA 0.021 61.898 62.100 -0.371 0.000 1.135 75 T CB 0.660 69.113 68.868 -0.691 0.000 0.936 75 T HN 0.050 nan 8.240 nan 0.000 0.539 76 D N 0.975 121.242 120.400 -0.221 0.000 2.323 76 D HA 0.147 4.787 4.640 -0.001 0.000 0.218 76 D C 0.445 176.690 176.300 -0.093 0.000 0.973 76 D CA 0.580 54.516 54.000 -0.105 0.000 0.890 76 D CB 0.604 41.370 40.800 -0.056 0.000 1.011 76 D HN 0.299 nan 8.370 nan 0.000 0.499 77 V N 0.383 120.193 119.914 -0.173 0.000 2.932 77 V HA 0.389 4.509 4.120 -0.001 0.000 0.307 77 V C -1.863 174.098 176.094 -0.221 0.000 1.147 77 V CA -0.780 61.464 62.300 -0.094 0.000 0.951 77 V CB 2.041 33.854 31.823 -0.018 0.000 1.031 77 V HN -0.179 nan 8.190 nan 0.000 0.426 78 F N 5.708 125.653 119.950 -0.008 0.000 2.443 78 F HA 0.618 5.144 4.527 -0.001 0.000 0.335 78 F C 0.175 175.970 175.800 -0.009 0.000 1.104 78 F CA -0.635 57.360 58.000 -0.008 0.000 1.013 78 F CB 1.783 40.767 39.000 -0.027 0.000 1.136 78 F HN 0.247 nan 8.300 nan 0.000 0.470 79 L N 5.436 126.756 121.223 0.162 0.000 2.264 79 L HA 0.427 4.766 4.340 -0.001 0.000 0.287 79 L C -0.441 176.487 176.870 0.097 0.000 1.039 79 L CA -0.351 54.530 54.840 0.069 0.000 0.829 79 L CB 0.571 42.605 42.059 -0.041 0.000 1.211 79 L HN 0.521 nan 8.230 nan 0.000 0.427 80 I N 2.832 123.467 120.570 0.107 0.000 2.337 80 I HA 0.187 4.357 4.170 -0.001 0.000 0.291 80 I C -0.131 176.045 176.117 0.097 0.000 1.046 80 I CA -0.106 61.245 61.300 0.086 0.000 1.324 80 I CB 0.866 38.958 38.000 0.153 0.000 1.409 80 I HN 0.601 nan 8.210 nan 0.000 0.494 81 C N 6.866 126.174 119.300 0.013 0.000 2.411 81 C HA 0.750 5.210 4.460 -0.001 0.000 0.330 81 C C -0.209 174.867 174.990 0.142 0.000 1.224 81 C CA -0.649 58.380 59.018 0.018 0.000 1.770 81 C CB 0.671 28.372 27.740 -0.066 0.000 2.297 81 C HN 0.686 nan 8.230 nan 0.000 0.507 82 F N 0.113 120.110 119.950 0.077 0.000 2.613 82 F HA 0.693 5.220 4.527 -0.001 0.000 0.310 82 F C -0.318 175.543 175.800 0.101 0.000 1.085 82 F CA -0.794 57.283 58.000 0.128 0.000 0.945 82 F CB 0.907 40.062 39.000 0.258 0.000 1.298 82 F HN 0.431 nan 8.300 nan 0.000 0.455 83 S N 2.605 118.397 115.700 0.152 0.000 2.528 83 S HA 0.301 4.770 4.470 -0.001 0.000 0.277 83 S C 0.902 175.583 174.600 0.136 0.000 1.297 83 S CA -0.631 57.591 58.200 0.037 0.000 1.052 83 S CB 0.378 63.623 63.200 0.076 0.000 0.917 83 S HN 0.812 nan 8.310 nan 0.000 0.492 84 L N 4.530 125.735 121.223 -0.030 0.000 2.450 84 L HA -0.030 4.310 4.340 -0.001 0.000 0.224 84 L C 1.542 178.463 176.870 0.085 0.000 1.149 84 L CA 0.645 55.527 54.840 0.071 0.000 0.816 84 L CB -0.302 41.753 42.059 -0.007 0.000 0.932 84 L HN 0.776 nan 8.230 nan 0.000 0.449 85 V N -5.689 114.268 119.914 0.072 0.000 3.214 85 V HA 0.241 4.361 4.120 -0.001 0.000 0.330 85 V C 0.517 176.661 176.094 0.085 0.000 1.403 85 V CA -0.254 62.083 62.300 0.061 0.000 1.143 85 V CB 0.468 32.312 31.823 0.034 0.000 1.098 85 V HN 0.175 nan 8.190 nan 0.000 0.463 86 S N 1.442 117.224 115.700 0.136 0.000 2.395 86 S HA 0.566 5.035 4.470 -0.001 0.000 0.207 86 S C -1.841 172.879 174.600 0.201 0.000 1.454 86 S CA -0.933 57.359 58.200 0.152 0.000 1.211 86 S CB 1.644 64.939 63.200 0.159 0.000 1.093 86 S HN 0.285 nan 8.310 nan 0.000 0.472 87 P HA 0.009 nan 4.420 nan 0.000 0.222 87 P C 1.413 178.831 177.300 0.196 0.000 1.147 87 P CA 0.886 64.096 63.100 0.184 0.000 0.790 87 P CB 0.127 31.900 31.700 0.121 0.000 0.780 88 A N 0.510 123.423 122.820 0.154 0.000 1.877 88 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 88 A C 2.441 180.130 177.584 0.175 0.000 1.186 88 A CA 2.459 54.577 52.037 0.135 0.000 0.620 88 A CB -1.649 17.420 19.000 0.115 0.000 0.822 88 A HN 0.353 nan 8.150 nan 0.000 0.443 89 S N -1.224 114.617 115.700 0.236 0.000 2.382 89 S HA -0.183 4.287 4.470 -0.001 0.000 0.228 89 S C 1.844 176.646 174.600 0.337 0.000 1.027 89 S CA 1.499 59.886 58.200 0.312 0.000 0.991 89 S CB -0.706 62.695 63.200 0.334 0.000 0.823 89 S HN 0.496 nan 8.310 nan 0.000 0.469 90 F N 3.277 123.271 119.950 0.072 0.000 2.102 90 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 90 F C 2.545 178.247 175.800 -0.164 0.000 1.105 90 F CA 1.876 59.717 58.000 -0.265 0.000 1.239 90 F CB -1.002 37.774 39.000 -0.373 0.000 0.991 90 F HN 0.243 nan 8.300 nan 0.000 0.474 91 E N -0.293 119.838 120.200 -0.115 0.000 2.153 91 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 91 E C 1.821 178.353 176.600 -0.114 0.000 0.988 91 E CA 1.090 57.377 56.400 -0.189 0.000 0.811 91 E CB -0.813 28.849 29.700 -0.063 0.000 0.746 91 E HN 0.479 nan 8.360 nan 0.000 0.466 92 N N 0.149 118.859 118.700 0.017 0.000 2.459 92 N HA -0.030 4.710 4.740 -0.001 0.000 0.181 92 N C 1.742 177.339 175.510 0.146 0.000 1.046 92 N CA 0.491 53.574 53.050 0.056 0.000 0.904 92 N CB -0.144 38.444 38.487 0.169 0.000 0.964 92 N HN 0.187 nan 8.380 nan 0.000 0.444 93 V N 1.107 121.123 119.914 0.170 0.000 2.287 93 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 93 V C 2.563 178.696 176.094 0.065 0.000 1.053 93 V CA 1.727 64.141 62.300 0.190 0.000 1.027 93 V CB -0.375 31.433 31.823 -0.026 0.000 0.646 93 V HN 0.327 nan 8.190 nan 0.000 0.447 94 R N -0.161 120.278 120.500 -0.101 0.000 2.073 94 R HA -0.055 4.284 4.340 -0.001 0.000 0.229 94 R C 2.251 178.535 176.300 -0.027 0.000 1.120 94 R CA 1.446 57.491 56.100 -0.092 0.000 0.967 94 R CB -0.342 29.836 30.300 -0.203 0.000 0.862 94 R HN 0.477 nan 8.270 nan 0.000 0.436 95 A N 0.497 123.270 122.820 -0.079 0.000 1.929 95 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 95 A C 1.930 179.420 177.584 -0.157 0.000 1.176 95 A CA 1.462 53.439 52.037 -0.100 0.000 0.628 95 A CB -0.056 18.881 19.000 -0.104 0.000 0.816 95 A HN 0.365 nan 8.150 nan 0.000 0.444 96 K N -2.765 117.486 120.400 -0.247 0.000 2.494 96 K HA 0.095 4.414 4.320 -0.001 0.000 0.201 96 K C 1.634 177.975 176.600 -0.432 0.000 1.338 96 K CA 0.080 56.077 56.287 -0.483 0.000 0.935 96 K CB -0.227 31.740 32.500 -0.888 0.000 1.514 96 K HN 0.424 nan 8.250 nan 0.000 0.490 97 W N 0.266 121.598 121.300 0.052 0.000 2.407 97 W HA -0.081 4.579 4.660 -0.001 0.000 0.305 97 W C 2.160 178.689 176.519 0.016 0.000 1.196 97 W CA 0.861 58.237 57.345 0.052 0.000 1.311 97 W CB -0.505 29.005 29.460 0.083 0.000 1.135 97 W HN 0.187 nan 8.180 nan 0.000 0.514 98 Y N 1.962 122.324 120.300 0.102 0.000 2.128 98 Y HA -0.152 4.398 4.550 -0.001 0.000 0.284 98 Y C -0.796 175.071 175.900 -0.055 0.000 1.154 98 Y CA 1.523 59.617 58.100 -0.009 0.000 1.149 98 Y CB -1.944 36.500 38.460 -0.027 0.000 0.976 98 Y HN -0.203 nan 8.280 nan 0.000 0.505 99 P HA -0.194 nan 4.420 nan 0.000 0.215 99 P C 1.369 178.545 177.300 -0.207 0.000 1.153 99 P CA 2.418 65.321 63.100 -0.328 0.000 0.853 99 P CB -0.114 31.479 31.700 -0.179 0.000 0.788 100 E N -0.360 119.779 120.200 -0.101 0.000 2.031 100 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 100 E C 1.866 178.520 176.600 0.091 0.000 0.994 100 E CA 1.233 57.663 56.400 0.050 0.000 0.800 100 E CB -0.449 29.332 29.700 0.135 0.000 0.752 100 E HN -0.105 nan 8.360 nan 0.000 0.447 101 V N 1.362 121.195 119.914 -0.134 0.000 2.295 101 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 101 V C 2.522 178.375 176.094 -0.402 0.000 1.049 101 V CA 1.781 63.771 62.300 -0.516 0.000 1.024 101 V CB -0.518 30.829 31.823 -0.794 0.000 0.648 101 V HN 0.258 nan 8.190 nan 0.000 0.447 102 R N -0.634 119.648 120.500 -0.362 0.000 2.148 102 R HA -0.127 4.213 4.340 -0.001 0.000 0.223 102 R C 2.172 178.318 176.300 -0.256 0.000 1.088 102 R CA 1.405 57.293 56.100 -0.354 0.000 0.985 102 R CB -0.875 29.106 30.300 -0.532 0.000 0.880 102 R HN 0.740 nan 8.270 nan 0.000 0.451 103 H N -0.132 118.765 119.070 -0.289 0.000 2.421 103 H HA -0.076 4.480 4.556 -0.001 0.000 0.298 103 H C 1.590 176.717 175.328 -0.336 0.000 1.087 103 H CA 1.788 57.647 56.048 -0.316 0.000 1.330 103 H CB 0.161 29.706 29.762 -0.361 0.000 1.388 103 H HN 0.254 nan 8.280 nan 0.000 0.526 104 H N -1.941 117.081 119.070 -0.080 0.000 2.516 104 H HA 0.242 4.797 4.556 -0.001 0.000 0.284 104 H C 0.198 175.483 175.328 -0.073 0.000 0.999 104 H CA 0.799 56.827 56.048 -0.033 0.000 1.303 104 H CB 0.371 30.278 29.762 0.241 0.000 1.452 104 H HN 0.252 nan 8.280 nan 0.000 0.530 105 C N 2.553 121.837 119.300 -0.026 0.000 2.814 105 C HA 0.223 4.683 4.460 -0.001 0.000 0.269 105 C C -1.449 173.460 174.990 -0.134 0.000 1.090 105 C CA -1.176 57.828 59.018 -0.023 0.000 1.492 105 C CB 1.400 29.206 27.740 0.109 0.000 1.825 105 C HN 0.218 nan 8.230 nan 0.000 0.442 106 P HA -0.129 nan 4.420 nan 0.000 0.219 106 P C 0.873 177.840 177.300 -0.555 0.000 1.146 106 P CA 1.658 64.493 63.100 -0.442 0.000 0.808 106 P CB 0.069 31.438 31.700 -0.551 0.000 0.779 107 H N -4.528 114.545 119.070 0.005 0.000 3.540 107 H HA 0.196 4.752 4.556 -0.001 0.000 0.259 107 H C 0.175 175.538 175.328 0.057 0.000 1.197 107 H CA 0.067 56.132 56.048 0.028 0.000 1.136 107 H CB -0.178 29.597 29.762 0.022 0.000 1.605 107 H HN -0.023 nan 8.280 nan 0.000 0.657 108 T N 5.843 120.499 114.554 0.170 0.000 2.933 108 T HA 0.030 4.380 4.350 -0.001 0.000 0.306 108 T C -2.187 172.635 174.700 0.204 0.000 1.045 108 T CA -0.541 61.675 62.100 0.195 0.000 1.143 108 T CB 0.803 69.854 68.868 0.305 0.000 1.003 108 T HN 0.163 nan 8.240 nan 0.000 0.540 109 P HA 0.292 nan 4.420 nan 0.000 0.268 109 P C -0.623 176.792 177.300 0.191 0.000 1.205 109 P CA -0.098 63.089 63.100 0.144 0.000 0.771 109 P CB 0.470 32.226 31.700 0.093 0.000 0.858 110 I N 2.962 123.627 120.570 0.157 0.000 2.433 110 I HA 0.258 4.427 4.170 -0.001 0.000 0.292 110 I C -0.238 175.947 176.117 0.114 0.000 1.001 110 I CA -1.029 60.370 61.300 0.164 0.000 1.119 110 I CB 1.551 39.632 38.000 0.136 0.000 1.289 110 I HN 0.063 nan 8.210 nan 0.000 0.438 111 L N 6.658 127.939 121.223 0.096 0.000 2.307 111 L HA 0.418 4.757 4.340 -0.001 0.000 0.284 111 L C -0.526 176.395 176.870 0.086 0.000 1.023 111 L CA -0.447 54.428 54.840 0.059 0.000 0.810 111 L CB 1.417 43.468 42.059 -0.014 0.000 1.231 111 L HN 0.380 nan 8.230 nan 0.000 0.423 112 L N 4.945 126.251 121.223 0.138 0.000 2.260 112 L HA 0.538 4.877 4.340 -0.001 0.000 0.289 112 L C -0.673 176.316 176.870 0.199 0.000 1.057 112 L CA 0.052 55.039 54.840 0.244 0.000 0.811 112 L CB 1.106 43.377 42.059 0.353 0.000 1.184 112 L HN 0.319 nan 8.230 nan 0.000 0.429 113 V N 5.037 125.010 119.914 0.097 0.000 2.378 113 V HA 0.593 4.712 4.120 -0.001 0.000 0.288 113 V C 0.658 176.545 176.094 -0.345 0.000 1.016 113 V CA -0.551 61.664 62.300 -0.141 0.000 0.840 113 V CB 1.317 33.031 31.823 -0.181 0.000 0.994 113 V HN 0.883 nan 8.190 nan 0.000 0.431 114 G N 3.096 111.579 108.800 -0.529 0.000 2.333 114 G HA2 0.535 4.495 3.960 -0.001 0.000 0.290 114 G HA3 0.535 4.495 3.960 -0.001 0.000 0.290 114 G C 0.202 174.791 174.900 -0.519 0.000 1.150 114 G CA -0.029 44.513 45.100 -0.930 0.000 0.895 114 G HN 0.759 nan 8.290 nan 0.000 0.444 115 T N -0.539 113.731 114.554 -0.473 0.000 2.936 115 T HA 0.503 4.853 4.350 -0.001 0.000 0.282 115 T C 0.392 175.004 174.700 -0.147 0.000 1.003 115 T CA -0.739 61.223 62.100 -0.230 0.000 1.005 115 T CB 1.267 70.041 68.868 -0.158 0.000 1.097 115 T HN 0.667 nan 8.240 nan 0.000 0.532 116 K N -0.124 120.233 120.400 -0.071 0.000 3.117 116 K HA -0.148 4.172 4.320 -0.001 0.000 0.269 116 K C 0.702 177.276 176.600 -0.042 0.000 1.098 116 K CA 0.439 56.704 56.287 -0.037 0.000 0.785 116 K CB -1.763 30.723 32.500 -0.023 0.000 1.242 116 K HN 0.507 nan 8.250 nan 0.000 0.491 117 L N 2.150 123.342 121.223 -0.051 0.000 2.129 117 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 117 L C 2.216 179.071 176.870 -0.026 0.000 1.087 117 L CA 2.588 57.406 54.840 -0.036 0.000 0.757 117 L CB -0.345 41.693 42.059 -0.037 0.000 0.896 117 L HN 0.439 nan 8.230 nan 0.000 0.434 118 D N -1.083 119.297 120.400 -0.033 0.000 2.263 118 D HA -0.247 4.393 4.640 -0.001 0.000 0.208 118 D C 1.937 178.218 176.300 -0.031 0.000 0.971 118 D CA 1.354 55.332 54.000 -0.037 0.000 0.867 118 D CB -0.308 40.457 40.800 -0.058 0.000 0.929 118 D HN 0.493 nan 8.370 nan 0.000 0.492 119 L N -0.251 120.958 121.223 -0.024 0.000 2.416 119 L HA 0.144 4.483 4.340 -0.001 0.000 0.216 119 L C 2.835 179.702 176.870 -0.006 0.000 1.098 119 L CA -0.104 54.727 54.840 -0.015 0.000 0.840 119 L CB -0.221 41.831 42.059 -0.011 0.000 0.981 119 L HN -0.077 nan 8.230 nan 0.000 0.462 120 R N 1.345 121.844 120.500 -0.002 0.000 2.105 120 R HA -0.207 4.133 4.340 -0.001 0.000 0.239 120 R C 1.525 177.829 176.300 0.006 0.000 1.135 120 R CA 2.060 58.164 56.100 0.007 0.000 0.967 120 R CB -0.320 29.989 30.300 0.016 0.000 0.861 120 R HN 0.442 nan 8.270 nan 0.000 0.442 121 D N -0.079 120.322 120.400 0.001 0.000 2.340 121 D HA -0.003 4.637 4.640 -0.001 0.000 0.217 121 D C -0.320 175.978 176.300 -0.003 0.000 1.081 121 D CA 0.114 54.114 54.000 -0.000 0.000 0.842 121 D CB -0.177 40.622 40.800 -0.002 0.000 0.934 121 D HN 0.407 nan 8.370 nan 0.000 0.511 122 D N -0.518 119.879 120.400 -0.005 0.000 2.358 122 D HA 0.366 5.005 4.640 -0.001 0.000 0.258 122 D C 1.847 178.146 176.300 -0.002 0.000 1.223 122 D CA 0.598 54.594 54.000 -0.006 0.000 0.886 122 D CB 1.274 42.069 40.800 -0.008 0.000 1.120 122 D HN 0.210 nan 8.370 nan 0.000 0.482 123 K N 2.835 123.234 120.400 -0.002 0.000 2.044 123 K HA -0.214 4.106 4.320 -0.001 0.000 0.210 123 K C 1.966 178.568 176.600 0.003 0.000 1.049 123 K CA 2.557 58.845 56.287 0.001 0.000 0.927 123 K CB -1.774 30.726 32.500 -0.000 0.000 0.713 123 K HN 0.720 nan 8.250 nan 0.000 0.443 124 D N -0.152 120.250 120.400 0.002 0.000 2.144 124 D HA -0.121 4.519 4.640 -0.001 0.000 0.200 124 D C 2.268 178.572 176.300 0.007 0.000 0.978 124 D CA 1.882 55.885 54.000 0.004 0.000 0.833 124 D CB -0.909 39.893 40.800 0.003 0.000 0.961 124 D HN 0.502 nan 8.370 nan 0.000 0.470 125 T N -0.096 114.462 114.554 0.006 0.000 2.777 125 T HA -0.007 4.342 4.350 -0.001 0.000 0.266 125 T C 2.242 176.949 174.700 0.012 0.000 1.040 125 T CA 0.905 63.010 62.100 0.010 0.000 1.141 125 T CB -0.268 68.605 68.868 0.008 0.000 0.868 125 T HN 0.488 nan 8.240 nan 0.000 0.444 126 I N 1.583 122.159 120.570 0.010 0.000 2.151 126 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 126 I C 3.217 179.341 176.117 0.012 0.000 1.080 126 I CA 1.968 63.274 61.300 0.011 0.000 1.339 126 I CB -0.729 37.276 38.000 0.008 0.000 1.039 126 I HN 0.369 nan 8.210 nan 0.000 0.409 127 E N 1.292 121.498 120.200 0.010 0.000 2.058 127 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 127 E C 2.226 178.834 176.600 0.014 0.000 0.997 127 E CA 1.648 58.055 56.400 0.011 0.000 0.801 127 E CB -0.787 28.918 29.700 0.009 0.000 0.746 127 E HN 0.490 nan 8.360 nan 0.000 0.450 128 R N -0.547 119.962 120.500 0.015 0.000 2.091 128 R HA -0.009 4.330 4.340 -0.001 0.000 0.238 128 R C 2.687 179.000 176.300 0.021 0.000 1.136 128 R CA 1.504 57.614 56.100 0.018 0.000 0.959 128 R CB -0.489 29.823 30.300 0.020 0.000 0.856 128 R HN 0.421 nan 8.270 nan 0.000 0.437 129 L N -0.189 121.047 121.223 0.022 0.000 2.056 129 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 129 L C 3.200 180.083 176.870 0.022 0.000 1.078 129 L CA 1.637 56.492 54.840 0.025 0.000 0.749 129 L CB -0.662 41.413 42.059 0.026 0.000 0.901 129 L HN 0.240 nan 8.230 nan 0.000 0.433 130 R N -0.040 120.471 120.500 0.018 0.000 2.127 130 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 130 R C 1.726 178.036 176.300 0.016 0.000 1.134 130 R CA 2.038 58.148 56.100 0.016 0.000 0.975 130 R CB -1.522 28.786 30.300 0.013 0.000 0.865 130 R HN 0.364 nan 8.270 nan 0.000 0.447 131 D N -0.030 120.380 120.400 0.016 0.000 2.218 131 D HA -0.057 4.583 4.640 -0.001 0.000 0.204 131 D C 1.118 177.428 176.300 0.018 0.000 0.976 131 D CA 1.482 55.492 54.000 0.016 0.000 0.853 131 D CB 0.102 40.912 40.800 0.016 0.000 0.939 131 D HN 0.401 nan 8.370 nan 0.000 0.481 132 K N -0.326 120.087 120.400 0.021 0.000 2.446 132 K HA 0.251 4.571 4.320 -0.001 0.000 0.203 132 K C 0.781 177.395 176.600 0.022 0.000 1.027 132 K CA 0.494 56.795 56.287 0.023 0.000 1.166 132 K CB -0.387 32.130 32.500 0.028 0.000 0.869 132 K HN 0.362 nan 8.250 nan 0.000 0.504 133 K N 0.420 120.832 120.400 0.020 0.000 3.096 133 K HA -0.195 4.125 4.320 -0.001 0.000 0.266 133 K C 0.004 176.617 176.600 0.022 0.000 1.043 133 K CA 1.648 57.946 56.287 0.019 0.000 0.758 133 K CB -2.816 29.694 32.500 0.017 0.000 1.260 133 K HN 0.490 nan 8.250 nan 0.000 0.481 134 L N -1.896 119.341 121.223 0.024 0.000 2.283 134 L HA 0.967 5.306 4.340 -0.001 0.000 0.259 134 L C 0.535 177.419 176.870 0.023 0.000 1.027 134 L CA -0.940 53.917 54.840 0.028 0.000 0.828 134 L CB 2.486 44.567 42.059 0.036 0.000 1.380 134 L HN 0.614 nan 8.230 nan 0.000 0.425 135 A N 0.470 123.304 122.820 0.022 0.000 2.556 135 A HA 0.883 5.202 4.320 -0.001 0.000 0.294 135 A C -2.813 174.778 177.584 0.012 0.000 1.091 135 A CA -1.465 50.581 52.037 0.015 0.000 0.704 135 A CB 1.506 20.511 19.000 0.009 0.000 1.300 135 A HN 0.373 nan 8.150 nan 0.000 0.406 136 P HA 0.237 nan 4.420 nan 0.000 0.269 136 P C -0.404 176.881 177.300 -0.024 0.000 1.215 136 P CA -0.191 62.914 63.100 0.008 0.000 0.780 136 P CB 0.260 31.968 31.700 0.014 0.000 0.898 137 I N 1.668 122.206 120.570 -0.052 0.000 2.556 137 I HA 0.058 4.227 4.170 -0.001 0.000 0.284 137 I C 1.306 177.376 176.117 -0.079 0.000 1.114 137 I CA 0.339 61.529 61.300 -0.183 0.000 1.418 137 I CB -0.235 37.538 38.000 -0.380 0.000 1.394 137 I HN 0.409 nan 8.210 nan 0.000 0.552 138 T N 2.962 117.463 114.554 -0.088 0.000 2.902 138 T HA 0.199 4.549 4.350 -0.001 0.000 0.280 138 T C 1.102 175.835 174.700 0.054 0.000 0.992 138 T CA -0.357 61.754 62.100 0.017 0.000 1.015 138 T CB 1.182 70.064 68.868 0.024 0.000 1.044 138 T HN 0.515 nan 8.240 nan 0.000 0.520 139 Y N 2.729 123.066 120.300 0.062 0.000 2.081 139 Y HA 0.010 4.560 4.550 -0.001 0.000 0.280 139 Y C -0.881 175.032 175.900 0.021 0.000 1.163 139 Y CA 1.767 59.956 58.100 0.147 0.000 1.135 139 Y CB -1.513 37.039 38.460 0.153 0.000 0.970 139 Y HN 0.536 nan 8.280 nan 0.000 0.498 140 P HA -0.198 nan 4.420 nan 0.000 0.216 140 P C 1.198 178.445 177.300 -0.088 0.000 1.150 140 P CA 2.172 65.304 63.100 0.053 0.000 0.837 140 P CB -0.115 31.632 31.700 0.078 0.000 0.786 141 Q N -0.999 118.736 119.800 -0.108 0.000 2.084 141 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 141 Q C 2.426 178.310 176.000 -0.194 0.000 0.978 141 Q CA 1.662 57.393 55.803 -0.120 0.000 0.844 141 Q CB -1.014 27.619 28.738 -0.175 0.000 0.898 141 Q HN 0.272 nan 8.270 nan 0.000 0.426 142 G N 0.769 109.267 108.800 -0.502 0.000 2.422 142 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 142 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 142 G C 1.356 175.572 174.900 -1.140 0.000 1.146 142 G CA 0.431 44.951 45.100 -0.967 0.000 0.769 142 G HN 0.182 nan 8.290 nan 0.000 0.547 143 L N 1.191 121.867 121.223 -0.911 0.000 2.046 143 L HA 0.135 4.475 4.340 -0.001 0.000 0.208 143 L C 3.167 179.895 176.870 -0.237 0.000 1.077 143 L CA 1.963 56.526 54.840 -0.462 0.000 0.747 143 L CB -0.590 41.322 42.059 -0.243 0.000 0.896 143 L HN 0.244 nan 8.230 nan 0.000 0.432 144 A N -1.177 121.533 122.820 -0.183 0.000 1.908 144 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 144 A C 2.310 179.813 177.584 -0.135 0.000 1.181 144 A CA 2.241 54.210 52.037 -0.113 0.000 0.627 144 A CB -0.675 18.283 19.000 -0.070 0.000 0.818 144 A HN 0.491 nan 8.150 nan 0.000 0.445 145 M N 0.203 119.714 119.600 -0.148 0.000 2.117 145 M HA -0.015 4.465 4.480 -0.001 0.000 0.262 145 M C 2.131 178.322 176.300 -0.183 0.000 1.065 145 M CA 1.728 56.902 55.300 -0.210 0.000 1.114 145 M CB -0.615 31.824 32.600 -0.269 0.000 1.361 145 M HN 0.372 nan 8.290 nan 0.000 0.408 146 A N 0.034 122.771 122.820 -0.139 0.000 1.902 146 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 146 A C 2.259 179.798 177.584 -0.074 0.000 1.181 146 A CA 1.914 53.917 52.037 -0.056 0.000 0.623 146 A CB -0.649 18.366 19.000 0.025 0.000 0.818 146 A HN 0.598 nan 8.150 nan 0.000 0.443 147 R N -0.733 119.716 120.500 -0.086 0.000 2.081 147 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 147 R C 2.313 178.543 176.300 -0.117 0.000 1.131 147 R CA 1.517 57.572 56.100 -0.076 0.000 0.960 147 R CB -0.309 29.953 30.300 -0.062 0.000 0.856 147 R HN 0.791 nan 8.270 nan 0.000 0.436 148 E N 1.304 121.405 120.200 -0.165 0.000 2.110 148 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 148 E C 1.709 178.094 176.600 -0.358 0.000 0.988 148 E CA 1.313 57.581 56.400 -0.220 0.000 0.804 148 E CB -0.007 29.550 29.700 -0.239 0.000 0.745 148 E HN 0.503 nan 8.360 nan 0.000 0.458 149 I N -3.379 116.931 120.570 -0.432 0.000 3.812 149 I HA 0.363 4.533 4.170 -0.001 0.000 0.320 149 I C 0.992 176.929 176.117 -0.299 0.000 1.276 149 I CA 0.458 61.308 61.300 -0.750 0.000 1.164 149 I CB 0.162 37.755 38.000 -0.678 0.000 1.009 149 I HN 0.143 nan 8.210 nan 0.000 0.431 150 G N 2.138 110.857 108.800 -0.135 0.000 2.272 150 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.280 150 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.280 150 G C 0.182 175.101 174.900 0.032 0.000 1.067 150 G CA 0.547 45.642 45.100 -0.008 0.000 0.902 150 G HN 0.643 nan 8.290 nan 0.000 0.500 151 S N -1.545 114.164 115.700 0.016 0.000 2.580 151 S HA 0.454 4.924 4.470 -0.001 0.000 0.274 151 S C 1.835 176.469 174.600 0.057 0.000 1.329 151 S CA 0.024 58.256 58.200 0.053 0.000 1.036 151 S CB 1.434 64.672 63.200 0.063 0.000 0.919 151 S HN 0.749 nan 8.310 nan 0.000 0.515 152 V N 3.474 123.427 119.914 0.066 0.000 2.358 152 V HA 0.071 4.191 4.120 -0.001 0.000 0.246 152 V C 0.939 177.067 176.094 0.057 0.000 1.047 152 V CA 1.705 64.039 62.300 0.056 0.000 1.035 152 V CB -0.718 31.136 31.823 0.052 0.000 0.658 152 V HN 0.845 nan 8.190 nan 0.000 0.452 153 K N -1.744 118.696 120.400 0.067 0.000 2.568 153 K HA 0.366 4.686 4.320 -0.001 0.000 0.273 153 K C -1.735 174.939 176.600 0.123 0.000 0.951 153 K CA -0.675 55.659 56.287 0.078 0.000 0.854 153 K CB 1.680 34.205 32.500 0.041 0.000 1.424 153 K HN -0.023 nan 8.250 nan 0.000 0.427 154 Y N 4.212 124.509 120.300 -0.005 0.000 2.341 154 Y HA 0.668 5.218 4.550 -0.001 0.000 0.337 154 Y C -1.599 174.288 175.900 -0.022 0.000 1.014 154 Y CA -0.703 57.381 58.100 -0.027 0.000 1.111 154 Y CB 0.812 39.210 38.460 -0.104 0.000 1.194 154 Y HN 0.468 nan 8.280 nan 0.000 0.462 155 L N 5.782 126.617 121.223 -0.647 0.000 2.401 155 L HA 0.540 4.880 4.340 -0.001 0.000 0.266 155 L C -0.969 175.472 176.870 -0.714 0.000 0.991 155 L CA -0.893 53.622 54.840 -0.542 0.000 0.818 155 L CB 2.565 44.458 42.059 -0.277 0.000 1.321 155 L HN 0.580 nan 8.230 nan 0.000 0.413 156 E N 1.527 121.454 120.200 -0.455 0.000 2.195 156 E HA 0.647 4.996 4.350 -0.001 0.000 0.271 156 E C -1.101 175.394 176.600 -0.176 0.000 0.923 156 E CA -0.695 55.519 56.400 -0.311 0.000 0.790 156 E CB 2.551 32.164 29.700 -0.145 0.000 1.155 156 E HN 0.695 nan 8.360 nan 0.000 0.402 157 C N -0.309 118.896 119.300 -0.157 0.000 3.332 157 C HA 0.813 5.273 4.460 -0.001 0.000 0.329 157 C C -0.713 174.240 174.990 -0.062 0.000 1.434 157 C CA -0.895 58.069 59.018 -0.090 0.000 1.314 157 C CB 1.388 29.079 27.740 -0.081 0.000 1.664 157 C HN 0.621 nan 8.230 nan 0.000 0.457 158 S N -0.087 115.599 115.700 -0.022 0.000 2.707 158 S HA 0.632 5.102 4.470 -0.001 0.000 0.303 158 S C 0.724 175.355 174.600 0.052 0.000 1.132 158 S CA 0.302 58.503 58.200 0.001 0.000 1.046 158 S CB 1.346 64.534 63.200 -0.019 0.000 1.004 158 S HN 1.994 nan 8.310 nan 0.000 0.483 159 A N 4.644 127.532 122.820 0.113 0.000 1.972 159 A HA -0.006 4.314 4.320 -0.001 0.000 0.219 159 A C 1.868 179.595 177.584 0.237 0.000 1.169 159 A CA 1.552 53.714 52.037 0.208 0.000 0.635 159 A CB -0.657 18.502 19.000 0.265 0.000 0.810 159 A HN 0.875 nan 8.150 nan 0.000 0.446 160 L N 0.182 121.455 121.223 0.085 0.000 2.005 160 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 160 L C 2.638 179.419 176.870 -0.150 0.000 1.072 160 L CA 2.916 57.592 54.840 -0.274 0.000 0.744 160 L CB -0.737 41.019 42.059 -0.506 0.000 0.895 160 L HN 0.509 nan 8.230 nan 0.000 0.433 161 T N -4.489 110.015 114.554 -0.083 0.000 3.065 161 T HA 0.040 4.390 4.350 -0.001 0.000 0.252 161 T C 0.992 175.687 174.700 -0.009 0.000 1.099 161 T CA 0.498 62.567 62.100 -0.053 0.000 1.063 161 T CB -0.055 68.783 68.868 -0.049 0.000 0.948 161 T HN 0.568 nan 8.240 nan 0.000 0.506 162 Q N -0.467 119.346 119.800 0.021 0.000 2.374 162 Q HA -0.188 4.152 4.340 -0.001 0.000 0.218 162 Q C 0.308 176.330 176.000 0.036 0.000 0.691 162 Q CA 0.546 56.379 55.803 0.050 0.000 1.340 162 Q CB -1.514 27.257 28.738 0.055 0.000 1.498 162 Q HN 0.630 nan 8.270 nan 0.000 0.739 163 R N 0.626 121.133 120.500 0.011 0.000 2.458 163 R HA 0.188 4.528 4.340 -0.001 0.000 0.303 163 R C 1.285 177.584 176.300 -0.002 0.000 1.013 163 R CA 1.539 57.640 56.100 0.001 0.000 1.026 163 R CB -0.100 30.193 30.300 -0.012 0.000 0.948 163 R HN 0.433 nan 8.270 nan 0.000 0.417 164 G N 3.577 112.377 108.800 -0.000 0.000 2.184 164 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.264 164 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.264 164 G C 0.457 175.352 174.900 -0.008 0.000 0.975 164 G CA 0.367 45.457 45.100 -0.016 0.000 0.642 164 G HN 0.582 nan 8.290 nan 0.000 0.536 165 L N 0.867 122.115 121.223 0.042 0.000 2.023 165 L HA 0.309 4.649 4.340 -0.001 0.000 0.205 165 L C 2.635 179.592 176.870 0.144 0.000 1.073 165 L CA 3.054 57.953 54.840 0.098 0.000 0.745 165 L CB -0.634 41.522 42.059 0.161 0.000 0.900 165 L HN 0.313 nan 8.230 nan 0.000 0.435 166 K N -1.356 119.150 120.400 0.176 0.000 2.103 166 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 166 K C 1.820 178.480 176.600 0.099 0.000 1.048 166 K CA 1.897 58.313 56.287 0.215 0.000 0.930 166 K CB -0.156 32.466 32.500 0.202 0.000 0.716 166 K HN 0.418 nan 8.250 nan 0.000 0.444 167 T N 0.680 115.256 114.554 0.037 0.000 2.759 167 T HA -0.128 4.222 4.350 -0.001 0.000 0.269 167 T C 1.826 176.472 174.700 -0.089 0.000 1.042 167 T CA 1.368 63.460 62.100 -0.013 0.000 1.140 167 T CB -0.179 68.676 68.868 -0.021 0.000 0.864 167 T HN 0.006 nan 8.240 nan 0.000 0.455 168 V N 0.804 120.614 119.914 -0.173 0.000 2.252 168 V HA -0.179 3.941 4.120 -0.001 0.000 0.249 168 V C 2.093 177.884 176.094 -0.506 0.000 1.056 168 V CA 1.833 63.903 62.300 -0.383 0.000 1.022 168 V CB -0.739 30.749 31.823 -0.558 0.000 0.641 168 V HN 0.443 nan 8.190 nan 0.000 0.445 169 F N 0.043 119.804 119.950 -0.315 0.000 2.293 169 F HA -0.040 4.486 4.527 -0.000 0.000 0.297 169 F C 2.200 177.914 175.800 -0.143 0.000 1.089 169 F CA 1.155 58.946 58.000 -0.349 0.000 1.377 169 F CB -0.582 37.868 39.000 -0.918 0.000 1.051 169 F HN 0.172 nan 8.300 nan 0.000 0.511 170 D N 0.280 120.711 120.400 0.051 0.000 2.104 170 D HA -0.145 4.494 4.640 -0.001 0.000 0.194 170 D C 2.149 178.458 176.300 0.016 0.000 0.994 170 D CA 1.210 55.243 54.000 0.056 0.000 0.830 170 D CB -0.262 40.572 40.800 0.056 0.000 0.959 170 D HN 0.198 nan 8.370 nan 0.000 0.452 171 E N 0.435 120.617 120.200 -0.030 0.000 2.106 171 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 171 E C 2.086 178.664 176.600 -0.036 0.000 0.984 171 E CA 0.682 57.062 56.400 -0.034 0.000 0.806 171 E CB -0.218 29.448 29.700 -0.055 0.000 0.750 171 E HN 0.211 nan 8.360 nan 0.000 0.458 172 A N 1.391 124.168 122.820 -0.071 0.000 1.883 172 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 172 A C 2.325 179.917 177.584 0.013 0.000 1.186 172 A CA 1.277 53.287 52.037 -0.045 0.000 0.624 172 A CB -0.684 18.269 19.000 -0.078 0.000 0.822 172 A HN 0.168 nan 8.150 nan 0.000 0.444 173 I N -1.044 119.550 120.570 0.040 0.000 2.142 173 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 173 I C 2.635 178.776 176.117 0.040 0.000 1.078 173 I CA 1.080 62.414 61.300 0.057 0.000 1.343 173 I CB -0.318 37.731 38.000 0.082 0.000 1.046 173 I HN 0.181 nan 8.210 nan 0.000 0.405 174 R N 0.984 121.503 120.500 0.032 0.000 2.120 174 R HA -0.077 4.263 4.340 -0.001 0.000 0.234 174 R C 2.258 178.572 176.300 0.023 0.000 1.123 174 R CA 1.359 57.475 56.100 0.027 0.000 0.975 174 R CB -0.996 29.318 30.300 0.023 0.000 0.866 174 R HN 0.396 nan 8.270 nan 0.000 0.446 175 A N 0.358 123.190 122.820 0.020 0.000 2.019 175 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 175 A C 2.280 179.880 177.584 0.026 0.000 1.164 175 A CA 1.455 53.506 52.037 0.023 0.000 0.644 175 A CB -0.114 18.898 19.000 0.020 0.000 0.805 175 A HN 0.123 nan 8.150 nan 0.000 0.449 176 V N -1.081 118.848 119.914 0.026 0.000 2.788 176 V HA 0.037 4.157 4.120 -0.001 0.000 0.241 176 V C 2.132 178.241 176.094 0.025 0.000 1.083 176 V CA 1.033 63.348 62.300 0.025 0.000 1.103 176 V CB -0.327 31.511 31.823 0.025 0.000 0.800 176 V HN 0.504 nan 8.190 nan 0.000 0.476 177 L N 0.137 121.377 121.223 0.028 0.000 2.477 177 L HA 0.459 4.799 4.340 -0.001 0.000 0.220 177 L C 1.277 178.161 176.870 0.024 0.000 1.106 177 L CA 0.746 55.602 54.840 0.027 0.000 0.851 177 L CB -0.578 41.500 42.059 0.031 0.000 0.994 177 L HN 0.537 nan 8.230 nan 0.000 0.462 178 G N 0.000 108.814 108.800 0.023 0.000 5.446 178 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 178 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 178 G CA 0.000 45.113 45.100 0.021 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925