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 1z7q_1_P DATA FIRST_RESID 2 DATA SEQUENCE TDRYSFSLTT FSPSGKLGQI DYALTAVKQG VTSLGIKATN GVVIATEKKS DATA SEQUENCE SSPLAMSETL SKVSLLTPDI GAVYSGMGPD YRVLVDKSRK VAHTSYKRIY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFSLYQVD DATA SEQUENCE PSGSYFPWKA TAIGKGSVAA KTFLEKRWND ELELEDAIHI ALLTLKESVE DATA SEQUENCE GEFNGDTIEL AIIGDENPDL LGYTGIPTDK GPRFRKLTSQ EINDRLEAL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.813 174.700 0.189 0.000 1.109 2 T CA 0.000 62.219 62.100 0.198 0.000 1.349 2 T CB 0.000 69.053 68.868 0.309 0.000 0.612 3 D N 1.103 121.617 120.400 0.190 0.000 2.325 3 D HA 0.328 4.968 4.640 -0.000 0.000 0.262 3 D C 1.331 177.711 176.300 0.134 0.000 1.263 3 D CA -0.521 53.569 54.000 0.150 0.000 1.020 3 D CB 0.492 41.390 40.800 0.164 0.000 1.117 3 D HN 0.847 nan 8.370 nan 0.000 0.545 4 R N -1.160 119.276 120.500 -0.106 0.000 2.569 4 R HA 0.189 4.529 4.340 -0.000 0.000 0.422 4 R C -0.171 175.904 176.300 -0.376 0.000 0.980 4 R CA -0.182 55.808 56.100 -0.183 0.000 1.164 4 R CB -0.164 29.921 30.300 -0.358 0.000 1.520 4 R HN 0.270 nan 8.270 nan 0.000 0.567 5 Y N 0.324 120.650 120.300 0.044 0.000 2.471 5 Y HA 0.234 4.784 4.550 -0.000 0.000 0.249 5 Y C 1.400 177.186 175.900 -0.189 0.000 1.116 5 Y CA -0.076 58.004 58.100 -0.033 0.000 1.240 5 Y CB 1.294 39.738 38.460 -0.027 0.000 1.251 5 Y HN 0.134 nan 8.280 nan 0.000 0.527 6 S N -0.565 114.940 115.700 -0.324 0.000 2.679 6 S HA 0.211 4.681 4.470 -0.000 0.000 0.233 6 S C -0.139 173.867 174.600 -0.990 0.000 0.951 6 S CA -0.203 57.557 58.200 -0.732 0.000 0.973 6 S CB -1.208 61.435 63.200 -0.929 0.000 0.778 6 S HN 0.253 nan 8.310 nan 0.000 0.477 7 F N 1.865 121.816 119.950 0.002 0.000 2.623 7 F HA 0.577 5.104 4.527 -0.000 0.000 0.361 7 F C 0.382 176.179 175.800 -0.005 0.000 1.469 7 F CA -0.570 57.438 58.000 0.013 0.000 1.126 7 F CB 0.779 39.795 39.000 0.027 0.000 1.221 7 F HN 0.244 nan 8.300 nan 0.000 0.536 8 S N 0.382 116.109 115.700 0.045 0.000 2.581 8 S HA 0.291 4.761 4.470 -0.000 0.000 0.306 8 S C 0.123 174.694 174.600 -0.049 0.000 1.080 8 S CA -0.625 57.587 58.200 0.020 0.000 0.925 8 S CB 0.409 63.632 63.200 0.038 0.000 1.128 8 S HN 0.380 nan 8.310 nan 0.000 0.451 9 L N 3.207 124.397 121.223 -0.054 0.000 2.201 9 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 9 L C 2.171 178.957 176.870 -0.140 0.000 1.105 9 L CA 1.580 56.364 54.840 -0.093 0.000 0.775 9 L CB -0.406 41.614 42.059 -0.065 0.000 0.913 9 L HN 0.775 nan 8.230 nan 0.000 0.440 10 T N -2.369 112.121 114.554 -0.106 0.000 3.118 10 T HA -0.018 4.332 4.350 -0.000 0.000 0.260 10 T C 0.808 175.410 174.700 -0.162 0.000 1.139 10 T CA 0.413 62.438 62.100 -0.125 0.000 1.085 10 T CB -0.181 68.653 68.868 -0.057 0.000 0.934 10 T HN 0.119 nan 8.240 nan 0.000 0.518 11 T N 2.633 117.103 114.554 -0.140 0.000 2.767 11 T HA 0.526 4.876 4.350 -0.000 0.000 0.284 11 T C -0.749 173.872 174.700 -0.131 0.000 0.973 11 T CA -0.517 61.538 62.100 -0.075 0.000 0.996 11 T CB 0.472 69.381 68.868 0.069 0.000 0.927 11 T HN 0.030 nan 8.240 nan 0.000 0.456 12 F N 2.919 122.862 119.950 -0.011 0.000 2.404 12 F HA 0.400 4.927 4.527 -0.000 0.000 0.345 12 F C 1.316 177.000 175.800 -0.194 0.000 1.110 12 F CA -0.869 57.083 58.000 -0.080 0.000 1.130 12 F CB 0.999 39.952 39.000 -0.079 0.000 1.129 12 F HN 0.538 nan 8.300 nan 0.000 0.500 13 S N 3.585 119.268 115.700 -0.028 0.000 2.632 13 S HA 0.323 4.793 4.470 -0.000 0.000 0.267 13 S C -1.928 172.444 174.600 -0.381 0.000 1.276 13 S CA -1.098 56.846 58.200 -0.426 0.000 0.998 13 S CB 1.224 64.292 63.200 -0.220 0.000 0.953 13 S HN 0.399 nan 8.310 nan 0.000 0.547 14 P HA -0.087 nan 4.420 nan 0.000 0.218 14 P C 1.164 178.356 177.300 -0.180 0.000 1.146 14 P CA 1.347 64.272 63.100 -0.290 0.000 0.820 14 P CB -0.057 31.504 31.700 -0.233 0.000 0.778 15 S N -2.231 113.378 115.700 -0.153 0.000 2.388 15 S HA 0.242 4.711 4.470 -0.000 0.000 0.223 15 S C 1.499 176.025 174.600 -0.122 0.000 1.034 15 S CA 1.002 59.137 58.200 -0.109 0.000 0.963 15 S CB -0.361 62.795 63.200 -0.073 0.000 0.827 15 S HN 0.330 nan 8.310 nan 0.000 0.481 16 G N 1.313 110.057 108.800 -0.093 0.000 2.244 16 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.163 16 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.163 16 G C -0.645 174.332 174.900 0.128 0.000 1.064 16 G CA -0.827 44.222 45.100 -0.085 0.000 0.757 16 G HN 0.313 nan 8.290 nan 0.000 0.484 17 K N 0.938 121.420 120.400 0.136 0.000 2.450 17 K HA 0.578 4.898 4.320 -0.000 0.000 0.257 17 K C 0.569 177.202 176.600 0.056 0.000 0.953 17 K CA -0.783 55.560 56.287 0.094 0.000 0.844 17 K CB 2.023 34.529 32.500 0.010 0.000 1.103 17 K HN 0.184 nan 8.250 nan 0.000 0.429 18 L N 1.889 123.116 121.223 0.007 0.000 2.456 18 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 18 L C 1.448 178.231 176.870 -0.144 0.000 1.189 18 L CA 0.069 54.827 54.840 -0.136 0.000 0.846 18 L CB 0.439 42.390 42.059 -0.179 0.000 1.111 18 L HN 0.935 nan 8.230 nan 0.000 0.475 19 G N 0.270 108.948 108.800 -0.204 0.000 2.664 19 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 19 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 19 G C 1.071 175.717 174.900 -0.422 0.000 1.243 19 G CA -0.055 44.838 45.100 -0.346 0.000 0.859 19 G HN 0.610 nan 8.290 nan 0.000 0.574 20 Q N 0.331 119.929 119.800 -0.337 0.000 2.340 20 Q HA -0.181 4.159 4.340 -0.000 0.000 0.215 20 Q C 2.551 178.475 176.000 -0.125 0.000 0.998 20 Q CA 1.136 56.813 55.803 -0.210 0.000 0.921 20 Q CB -0.383 28.305 28.738 -0.084 0.000 0.926 20 Q HN 0.634 nan 8.270 nan 0.000 0.426 21 I N 0.467 120.965 120.570 -0.120 0.000 2.202 21 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 21 I C 1.754 177.864 176.117 -0.012 0.000 1.091 21 I CA 1.207 62.483 61.300 -0.040 0.000 1.368 21 I CB -0.415 37.567 38.000 -0.029 0.000 1.058 21 I HN 0.093 nan 8.210 nan 0.000 0.410 22 D N 0.387 120.743 120.400 -0.074 0.000 2.144 22 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 22 D C 2.134 178.522 176.300 0.146 0.000 0.984 22 D CA 1.483 55.486 54.000 0.007 0.000 0.834 22 D CB -0.207 40.571 40.800 -0.037 0.000 0.955 22 D HN 0.328 nan 8.370 nan 0.000 0.465 23 Y N 1.198 121.501 120.300 0.005 0.000 2.293 23 Y HA 0.019 4.569 4.550 -0.000 0.000 0.291 23 Y C 2.488 178.410 175.900 0.036 0.000 1.137 23 Y CA -0.026 58.084 58.100 0.017 0.000 1.202 23 Y CB -1.083 37.381 38.460 0.007 0.000 0.990 23 Y HN -0.092 nan 8.280 nan 0.000 0.537 24 A N -0.003 122.930 122.820 0.188 0.000 1.898 24 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 24 A C 2.275 179.939 177.584 0.134 0.000 1.181 24 A CA 1.122 53.242 52.037 0.138 0.000 0.620 24 A CB -1.109 17.954 19.000 0.104 0.000 0.819 24 A HN 0.451 nan 8.150 nan 0.000 0.442 25 L N -0.454 120.846 121.223 0.129 0.000 2.549 25 L HA -0.103 4.237 4.340 -0.000 0.000 0.229 25 L C 2.230 179.172 176.870 0.120 0.000 1.158 25 L CA 1.301 56.215 54.840 0.124 0.000 0.842 25 L CB -0.166 41.964 42.059 0.118 0.000 0.952 25 L HN 0.389 nan 8.230 nan 0.000 0.452 26 T N -0.969 113.665 114.554 0.132 0.000 2.894 26 T HA 0.016 4.366 4.350 -0.000 0.000 0.258 26 T C 1.848 176.599 174.700 0.084 0.000 1.043 26 T CA 0.911 63.075 62.100 0.107 0.000 1.141 26 T CB 0.099 69.032 68.868 0.107 0.000 0.873 26 T HN 0.483 nan 8.240 nan 0.000 0.449 27 A N 0.623 123.499 122.820 0.092 0.000 2.076 27 A HA -0.021 4.298 4.320 -0.000 0.000 0.220 27 A C 2.423 180.058 177.584 0.086 0.000 1.160 27 A CA 1.087 53.173 52.037 0.082 0.000 0.653 27 A CB -0.786 18.268 19.000 0.090 0.000 0.801 27 A HN 0.366 nan 8.150 nan 0.000 0.455 28 V N -0.241 119.730 119.914 0.094 0.000 2.331 28 V HA -0.084 4.036 4.120 -0.000 0.000 0.242 28 V C 2.060 178.193 176.094 0.065 0.000 1.034 28 V CA 1.520 63.875 62.300 0.091 0.000 1.027 28 V CB -0.330 31.554 31.823 0.102 0.000 0.667 28 V HN 0.340 nan 8.190 nan 0.000 0.457 29 K N -0.129 120.310 120.400 0.064 0.000 2.633 29 K HA -0.119 4.201 4.320 -0.000 0.000 0.193 29 K C 1.665 178.285 176.600 0.034 0.000 1.033 29 K CA 0.828 57.144 56.287 0.047 0.000 0.980 29 K CB 0.044 32.578 32.500 0.056 0.000 0.800 29 K HN 0.440 nan 8.250 nan 0.000 0.493 30 Q N -1.028 118.795 119.800 0.038 0.000 2.511 30 Q HA 0.164 4.504 4.340 -0.000 0.000 0.236 30 Q C 0.716 176.728 176.000 0.021 0.000 0.893 30 Q CA 0.423 56.243 55.803 0.028 0.000 0.947 30 Q CB 0.238 28.996 28.738 0.034 0.000 1.110 30 Q HN 0.285 nan 8.270 nan 0.000 0.591 31 G N 0.427 109.247 108.800 0.034 0.000 2.902 31 G HA2 0.092 4.052 3.960 -0.000 0.000 0.240 31 G HA3 0.092 4.052 3.960 -0.000 0.000 0.240 31 G C -0.286 174.602 174.900 -0.020 0.000 1.244 31 G CA -0.064 45.051 45.100 0.025 0.000 0.862 31 G HN 0.152 nan 8.290 nan 0.000 0.603 32 V N 0.568 120.452 119.914 -0.050 0.000 2.763 32 V HA 0.075 4.195 4.120 -0.000 0.000 0.306 32 V C 1.173 177.198 176.094 -0.115 0.000 1.059 32 V CA -0.161 62.089 62.300 -0.083 0.000 1.138 32 V CB 0.379 32.137 31.823 -0.107 0.000 0.940 32 V HN 0.814 nan 8.190 nan 0.000 0.489 33 T N 4.554 119.052 114.554 -0.093 0.000 2.933 33 T HA 0.311 4.661 4.350 -0.000 0.000 0.306 33 T C 0.278 174.897 174.700 -0.135 0.000 1.045 33 T CA 0.150 62.191 62.100 -0.099 0.000 1.143 33 T CB 0.098 68.922 68.868 -0.073 0.000 1.003 33 T HN 1.081 nan 8.240 nan 0.000 0.540 34 S N 2.961 118.576 115.700 -0.142 0.000 2.533 34 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 34 S C -0.942 173.570 174.600 -0.147 0.000 1.143 34 S CA -1.244 56.861 58.200 -0.160 0.000 0.891 34 S CB 1.558 64.629 63.200 -0.214 0.000 1.105 34 S HN 0.735 nan 8.310 nan 0.000 0.468 35 L N -1.107 120.038 121.223 -0.130 0.000 2.322 35 L HA 1.087 5.427 4.340 -0.000 0.000 0.252 35 L C -0.335 176.469 176.870 -0.109 0.000 1.055 35 L CA -0.920 53.839 54.840 -0.135 0.000 0.849 35 L CB 1.171 43.169 42.059 -0.102 0.000 1.446 35 L HN 1.069 nan 8.230 nan 0.000 0.416 36 G N 0.803 109.529 108.800 -0.123 0.000 2.753 36 G HA2 0.659 4.618 3.960 -0.000 0.000 0.295 36 G HA3 0.659 4.618 3.960 -0.000 0.000 0.295 36 G C -1.588 173.272 174.900 -0.066 0.000 1.437 36 G CA -0.436 44.619 45.100 -0.075 0.000 1.094 36 G HN 0.529 nan 8.290 nan 0.000 0.540 37 I N 1.213 121.782 120.570 -0.002 0.000 2.498 37 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 37 I C -0.098 176.080 176.117 0.102 0.000 1.032 37 I CA -0.863 60.471 61.300 0.057 0.000 1.073 37 I CB 2.629 40.705 38.000 0.127 0.000 1.251 37 I HN 0.281 nan 8.210 nan 0.000 0.426 38 K N 4.881 125.379 120.400 0.164 0.000 2.211 38 K HA 0.726 5.045 4.320 -0.000 0.000 0.275 38 K C -0.268 176.507 176.600 0.292 0.000 1.024 38 K CA -0.202 56.195 56.287 0.183 0.000 0.887 38 K CB 1.469 34.071 32.500 0.169 0.000 1.084 38 K HN 0.776 nan 8.250 nan 0.000 0.463 39 A N 1.880 124.747 122.820 0.078 0.000 3.179 39 A HA 0.265 4.585 4.320 -0.000 0.000 0.213 39 A C 1.016 178.591 177.584 -0.015 0.000 1.752 39 A CA 0.353 52.390 52.037 -0.001 0.000 0.857 39 A CB -0.011 18.915 19.000 -0.122 0.000 1.798 39 A HN 0.814 nan 8.150 nan 0.000 0.606 40 T N -3.048 111.456 114.554 -0.083 0.000 2.978 40 T HA 0.052 4.402 4.350 -0.000 0.000 0.248 40 T C 0.506 175.178 174.700 -0.047 0.000 1.018 40 T CA 0.745 62.830 62.100 -0.025 0.000 1.026 40 T CB -0.174 68.673 68.868 -0.034 0.000 1.032 40 T HN 0.705 nan 8.240 nan 0.000 0.485 41 N N 1.027 119.617 118.700 -0.184 0.000 2.365 41 N HA 0.439 5.179 4.740 -0.000 0.000 0.257 41 N C 0.335 175.478 175.510 -0.611 0.000 1.287 41 N CA 0.053 52.974 53.050 -0.216 0.000 0.882 41 N CB 1.086 39.516 38.487 -0.096 0.000 1.250 41 N HN 0.625 nan 8.380 nan 0.000 0.507 42 G N -0.714 107.459 108.800 -1.044 0.000 2.322 42 G HA2 0.423 4.383 3.960 -0.000 0.000 0.295 42 G HA3 0.423 4.383 3.960 -0.000 0.000 0.295 42 G C -2.336 172.154 174.900 -0.682 0.000 1.369 42 G CA -0.460 43.961 45.100 -1.131 0.000 0.821 42 G HN 0.069 nan 8.290 nan 0.000 0.536 43 V N -0.546 119.159 119.914 -0.349 0.000 2.851 43 V HA 0.714 4.834 4.120 -0.000 0.000 0.307 43 V C -0.778 175.304 176.094 -0.019 0.000 1.129 43 V CA -0.763 61.487 62.300 -0.083 0.000 0.932 43 V CB 1.691 33.553 31.823 0.065 0.000 1.024 43 V HN 1.306 nan 8.190 nan 0.000 0.426 44 V N 6.843 126.760 119.914 0.004 0.000 2.495 44 V HA 0.754 4.874 4.120 -0.000 0.000 0.298 44 V C -0.663 175.440 176.094 0.015 0.000 1.031 44 V CA -0.465 61.839 62.300 0.006 0.000 0.871 44 V CB 1.637 33.458 31.823 -0.003 0.000 0.988 44 V HN 0.811 nan 8.190 nan 0.000 0.432 45 I N 4.926 125.508 120.570 0.020 0.000 2.466 45 I HA 1.005 5.175 4.170 -0.000 0.000 0.289 45 I C -0.430 175.678 176.117 -0.015 0.000 1.026 45 I CA -0.561 60.744 61.300 0.009 0.000 1.078 45 I CB 1.706 39.734 38.000 0.048 0.000 1.249 45 I HN 0.763 nan 8.210 nan 0.000 0.429 46 A N 3.917 126.708 122.820 -0.049 0.000 2.556 46 A HA 0.922 5.242 4.320 -0.000 0.000 0.294 46 A C -0.682 176.834 177.584 -0.114 0.000 1.091 46 A CA -0.657 51.336 52.037 -0.074 0.000 0.704 46 A CB 2.230 21.187 19.000 -0.071 0.000 1.300 46 A HN 0.793 nan 8.150 nan 0.000 0.406 47 T N -0.244 114.226 114.554 -0.141 0.000 2.942 47 T HA 0.438 4.788 4.350 -0.000 0.000 0.327 47 T C -0.840 173.752 174.700 -0.179 0.000 1.360 47 T CA -0.388 61.600 62.100 -0.186 0.000 1.055 47 T CB 1.304 70.005 68.868 -0.279 0.000 1.261 47 T HN 0.892 nan 8.240 nan 0.000 0.485 48 E N 2.211 122.308 120.200 -0.172 0.000 2.369 48 E HA 0.415 4.765 4.350 -0.000 0.000 0.255 48 E C -0.706 175.808 176.600 -0.142 0.000 1.172 48 E CA -0.477 55.830 56.400 -0.155 0.000 0.932 48 E CB 0.754 30.381 29.700 -0.121 0.000 1.040 48 E HN 0.473 nan 8.360 nan 0.000 0.454 49 K N 1.377 121.707 120.400 -0.115 0.000 2.371 49 K HA 0.339 4.659 4.320 -0.000 0.000 0.251 49 K C -1.323 175.243 176.600 -0.058 0.000 0.934 49 K CA -0.697 55.541 56.287 -0.082 0.000 0.798 49 K CB 1.646 34.103 32.500 -0.072 0.000 1.204 49 K HN 0.284 nan 8.250 nan 0.000 0.427 50 K N 1.397 121.775 120.400 -0.037 0.000 2.471 50 K HA 0.251 4.571 4.320 -0.000 0.000 0.252 50 K C -1.426 175.169 176.600 -0.008 0.000 0.938 50 K CA -0.465 55.810 56.287 -0.021 0.000 0.796 50 K CB 2.043 34.533 32.500 -0.017 0.000 1.161 50 K HN 0.468 nan 8.250 nan 0.000 0.425 51 S N 1.545 117.242 115.700 -0.005 0.000 2.475 51 S HA 0.140 4.610 4.470 -0.000 0.000 0.281 51 S C 0.838 175.441 174.600 0.005 0.000 1.198 51 S CA -0.483 57.718 58.200 0.001 0.000 1.063 51 S CB 1.158 64.358 63.200 -0.000 0.000 0.972 51 S HN 0.697 nan 8.310 nan 0.000 0.486 52 S N 3.120 118.825 115.700 0.009 0.000 2.383 52 S HA 0.012 4.482 4.470 -0.000 0.000 0.229 52 S C 0.741 175.346 174.600 0.008 0.000 1.030 52 S CA 0.864 59.071 58.200 0.010 0.000 1.002 52 S CB -0.118 63.090 63.200 0.014 0.000 0.829 52 S HN 0.757 nan 8.310 nan 0.000 0.467 53 S N -0.834 114.871 115.700 0.008 0.000 2.580 53 S HA 0.303 4.773 4.470 -0.000 0.000 0.281 53 S C -2.789 171.815 174.600 0.006 0.000 1.129 53 S CA -0.983 57.221 58.200 0.006 0.000 0.862 53 S CB 1.512 64.716 63.200 0.007 0.000 1.090 53 S HN -0.062 nan 8.310 nan 0.000 0.451 54 P HA 0.111 nan 4.420 nan 0.000 0.242 54 P C 1.192 178.495 177.300 0.005 0.000 1.197 54 P CA 0.239 63.342 63.100 0.004 0.000 0.765 54 P CB 0.039 31.741 31.700 0.003 0.000 0.936 55 L N -0.943 120.284 121.223 0.006 0.000 2.478 55 L HA 0.132 4.472 4.340 -0.000 0.000 0.223 55 L C 1.100 177.974 176.870 0.008 0.000 1.140 55 L CA -0.001 54.843 54.840 0.006 0.000 0.842 55 L CB -0.159 41.904 42.059 0.006 0.000 0.953 55 L HN -0.074 nan 8.230 nan 0.000 0.452 56 A N 0.073 122.898 122.820 0.008 0.000 2.305 56 A HA 0.562 4.882 4.320 -0.000 0.000 0.322 56 A C -0.199 177.391 177.584 0.010 0.000 1.187 56 A CA -0.555 51.489 52.037 0.011 0.000 0.825 56 A CB 0.575 19.583 19.000 0.013 0.000 1.164 56 A HN 0.127 nan 8.150 nan 0.000 0.498 57 M N 3.297 122.904 119.600 0.012 0.000 2.264 57 M HA 0.097 4.576 4.480 -0.000 0.000 0.340 57 M C 1.093 177.402 176.300 0.015 0.000 1.420 57 M CA -0.148 55.159 55.300 0.012 0.000 1.254 57 M CB 0.488 33.096 32.600 0.013 0.000 1.575 57 M HN 0.876 nan 8.290 nan 0.000 0.452 58 S N 0.950 116.657 115.700 0.012 0.000 2.515 58 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 58 S C 0.844 175.455 174.600 0.018 0.000 0.987 58 S CA 0.436 58.644 58.200 0.015 0.000 0.936 58 S CB -0.490 62.714 63.200 0.005 0.000 0.766 58 S HN 0.762 nan 8.310 nan 0.000 0.528 59 E N 2.011 122.220 120.200 0.015 0.000 2.303 59 E HA 0.154 4.504 4.350 -0.000 0.000 0.211 59 E C 0.591 177.206 176.600 0.025 0.000 1.223 59 E CA 0.244 56.655 56.400 0.018 0.000 1.344 59 E CB -0.893 28.815 29.700 0.012 0.000 1.299 59 E HN 0.605 nan 8.360 nan 0.000 0.441 60 T N -2.372 112.200 114.554 0.030 0.000 3.403 60 T HA 0.276 4.626 4.350 -0.000 0.000 0.308 60 T C -0.086 174.640 174.700 0.044 0.000 0.952 60 T CA -0.526 61.594 62.100 0.034 0.000 0.970 60 T CB -0.348 68.537 68.868 0.027 0.000 1.189 60 T HN 0.208 nan 8.240 nan 0.000 0.528 61 L N 1.651 122.906 121.223 0.054 0.000 2.563 61 L HA 0.608 4.948 4.340 -0.000 0.000 0.259 61 L C -0.323 176.606 176.870 0.099 0.000 1.034 61 L CA -0.368 54.518 54.840 0.076 0.000 0.899 61 L CB 1.577 43.681 42.059 0.074 0.000 1.159 61 L HN 0.233 nan 8.230 nan 0.000 0.456 62 S N 2.472 118.244 115.700 0.120 0.000 2.584 62 S HA 0.283 4.753 4.470 -0.000 0.000 0.270 62 S C 0.761 175.498 174.600 0.228 0.000 1.346 62 S CA 0.110 58.401 58.200 0.151 0.000 1.018 62 S CB 0.889 64.184 63.200 0.159 0.000 0.899 62 S HN 0.778 nan 8.310 nan 0.000 0.542 63 K N 1.066 121.579 120.400 0.188 0.000 2.538 63 K HA 0.249 4.569 4.320 -0.000 0.000 0.215 63 K C -1.087 175.565 176.600 0.087 0.000 1.345 63 K CA 0.072 56.445 56.287 0.144 0.000 0.985 63 K CB 1.168 33.637 32.500 -0.053 0.000 1.116 63 K HN 0.407 nan 8.250 nan 0.000 0.582 64 V N 2.204 122.212 119.914 0.155 0.000 2.326 64 V HA 0.285 4.405 4.120 -0.000 0.000 0.281 64 V C -0.628 175.632 176.094 0.275 0.000 1.015 64 V CA -0.546 61.867 62.300 0.187 0.000 0.823 64 V CB 1.416 33.332 31.823 0.155 0.000 1.009 64 V HN 0.055 nan 8.190 nan 0.000 0.436 65 S N 4.754 120.619 115.700 0.276 0.000 2.537 65 S HA 0.693 5.163 4.470 -0.000 0.000 0.301 65 S C -0.558 173.935 174.600 -0.179 0.000 1.092 65 S CA -0.554 57.722 58.200 0.126 0.000 1.048 65 S CB 1.982 65.276 63.200 0.156 0.000 1.053 65 S HN 0.600 nan 8.310 nan 0.000 0.501 66 L N 3.544 124.531 121.223 -0.393 0.000 2.278 66 L HA 0.411 4.751 4.340 -0.000 0.000 0.287 66 L C 0.171 176.832 176.870 -0.348 0.000 1.072 66 L CA 0.262 54.659 54.840 -0.739 0.000 0.819 66 L CB -0.171 41.459 42.059 -0.715 0.000 1.176 66 L HN 0.766 nan 8.230 nan 0.000 0.435 67 L N 2.686 123.732 121.223 -0.295 0.000 2.269 67 L HA 0.254 4.594 4.340 -0.000 0.000 0.200 67 L C 0.860 177.651 176.870 -0.132 0.000 1.069 67 L CA 0.678 55.425 54.840 -0.154 0.000 0.804 67 L CB -0.188 41.810 42.059 -0.102 0.000 0.987 67 L HN 0.737 nan 8.230 nan 0.000 0.468 68 T N -1.268 113.170 114.554 -0.193 0.000 2.903 68 T HA 0.369 4.719 4.350 -0.000 0.000 0.299 68 T C -2.452 172.076 174.700 -0.288 0.000 1.093 68 T CA -1.893 60.052 62.100 -0.258 0.000 1.002 68 T CB 2.099 70.833 68.868 -0.222 0.000 1.127 68 T HN -0.183 nan 8.240 nan 0.000 0.488 69 P HA 0.200 nan 4.420 nan 0.000 0.274 69 P C -0.364 176.905 177.300 -0.052 0.000 1.370 69 P CA 0.660 63.661 63.100 -0.164 0.000 0.760 69 P CB -0.063 31.521 31.700 -0.194 0.000 1.308 70 D N -1.420 118.945 120.400 -0.058 0.000 2.480 70 D HA 0.272 4.912 4.640 -0.000 0.000 0.276 70 D C 0.199 176.547 176.300 0.080 0.000 1.294 70 D CA 0.098 54.127 54.000 0.048 0.000 0.829 70 D CB 0.674 41.481 40.800 0.011 0.000 1.242 70 D HN 0.164 nan 8.370 nan 0.000 0.513 71 I N 0.438 121.009 120.570 0.002 0.000 2.656 71 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 71 I C -0.109 175.932 176.117 -0.126 0.000 1.144 71 I CA -0.877 60.428 61.300 0.008 0.000 1.038 71 I CB 2.484 40.475 38.000 -0.015 0.000 1.244 71 I HN -0.099 nan 8.210 nan 0.000 0.420 72 G N 3.457 112.251 108.800 -0.010 0.000 2.658 72 G HA2 0.927 4.887 3.960 -0.000 0.000 0.292 72 G HA3 0.927 4.887 3.960 -0.000 0.000 0.292 72 G C -1.818 173.125 174.900 0.072 0.000 1.320 72 G CA -0.648 44.396 45.100 -0.094 0.000 0.933 72 G HN 0.836 nan 8.290 nan 0.000 0.476 73 A N -1.026 121.855 122.820 0.102 0.000 2.612 73 A HA 0.870 5.190 4.320 -0.000 0.000 0.293 73 A C -1.390 176.298 177.584 0.174 0.000 1.075 73 A CA -0.377 51.746 52.037 0.144 0.000 0.680 73 A CB 1.656 20.744 19.000 0.146 0.000 1.279 73 A HN 1.949 nan 8.150 nan 0.000 0.411 74 V N 0.338 120.311 119.914 0.097 0.000 3.105 74 V HA 0.987 5.107 4.120 -0.000 0.000 0.311 74 V C -1.499 174.558 176.094 -0.060 0.000 1.287 74 V CA -0.189 62.090 62.300 -0.034 0.000 1.066 74 V CB 2.412 34.183 31.823 -0.085 0.000 1.105 74 V HN 1.907 nan 8.190 nan 0.000 0.462 75 Y N -0.171 119.919 120.300 -0.349 0.000 2.764 75 Y HA 0.834 5.384 4.550 -0.000 0.000 0.331 75 Y C -0.957 174.822 175.900 -0.202 0.000 1.280 75 Y CA -0.482 57.449 58.100 -0.283 0.000 1.065 75 Y CB 1.352 39.563 38.460 -0.414 0.000 1.319 75 Y HN 0.693 nan 8.280 nan 0.000 0.453 76 S N 0.829 116.547 115.700 0.029 0.000 2.652 76 S HA 0.731 5.201 4.470 -0.000 0.000 0.273 76 S C -0.463 174.255 174.600 0.196 0.000 1.172 76 S CA 0.413 58.600 58.200 -0.022 0.000 1.009 76 S CB 0.578 63.730 63.200 -0.081 0.000 1.094 76 S HN 2.132 nan 8.310 nan 0.000 0.471 77 G N 4.127 113.074 108.800 0.246 0.000 2.295 77 G HA2 0.071 4.031 3.960 -0.000 0.000 0.155 77 G HA3 0.071 4.031 3.960 -0.000 0.000 0.155 77 G C -1.125 173.904 174.900 0.216 0.000 1.307 77 G CA -0.744 44.475 45.100 0.199 0.000 1.140 77 G HN 0.706 nan 8.290 nan 0.000 0.470 78 M N 2.816 122.507 119.600 0.152 0.000 2.429 78 M HA 0.303 4.783 4.480 -0.000 0.000 0.334 78 M C 1.848 178.187 176.300 0.064 0.000 1.560 78 M CA 0.633 56.001 55.300 0.114 0.000 1.291 78 M CB 0.500 33.160 32.600 0.101 0.000 1.754 78 M HN 0.902 nan 8.290 nan 0.000 0.456 79 G N 4.678 113.544 108.800 0.110 0.000 2.839 79 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.221 79 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.221 79 G C -1.024 173.875 174.900 -0.002 0.000 1.271 79 G CA 1.005 46.148 45.100 0.072 0.000 0.789 79 G HN 0.517 nan 8.290 nan 0.000 0.659 80 P HA -0.119 nan 4.420 nan 0.000 0.218 80 P C 1.174 178.500 177.300 0.043 0.000 1.152 80 P CA 1.777 64.900 63.100 0.039 0.000 0.857 80 P CB -0.095 31.632 31.700 0.045 0.000 0.787 81 D N -2.006 118.443 120.400 0.082 0.000 2.088 81 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 81 D C 1.820 178.139 176.300 0.032 0.000 0.992 81 D CA 1.192 55.309 54.000 0.195 0.000 0.831 81 D CB -1.429 39.572 40.800 0.336 0.000 0.973 81 D HN 0.170 nan 8.370 nan 0.000 0.447 82 Y N 1.792 121.944 120.300 -0.247 0.000 2.133 82 Y HA -0.338 4.212 4.550 -0.000 0.000 0.279 82 Y C 2.420 178.180 175.900 -0.232 0.000 1.209 82 Y CA 2.318 60.185 58.100 -0.387 0.000 1.152 82 Y CB -0.239 37.678 38.460 -0.905 0.000 0.961 82 Y HN -0.117 nan 8.280 nan 0.000 0.512 83 R N -0.074 120.269 120.500 -0.262 0.000 2.083 83 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 83 R C 2.201 178.341 176.300 -0.267 0.000 1.137 83 R CA 2.592 58.527 56.100 -0.274 0.000 0.951 83 R CB -0.593 29.661 30.300 -0.077 0.000 0.851 83 R HN 0.466 nan 8.270 nan 0.000 0.434 84 V N -1.745 118.076 119.914 -0.155 0.000 2.725 84 V HA 0.001 4.121 4.120 -0.000 0.000 0.247 84 V C 2.139 178.145 176.094 -0.147 0.000 1.058 84 V CA 1.008 63.245 62.300 -0.104 0.000 1.080 84 V CB -0.543 31.280 31.823 -0.000 0.000 0.713 84 V HN 0.323 nan 8.190 nan 0.000 0.465 85 L N -0.186 120.910 121.223 -0.211 0.000 2.189 85 L HA -0.126 4.214 4.340 -0.000 0.000 0.214 85 L C 2.512 179.197 176.870 -0.308 0.000 1.097 85 L CA 1.651 56.284 54.840 -0.345 0.000 0.764 85 L CB -0.077 41.634 42.059 -0.581 0.000 0.900 85 L HN 0.319 nan 8.230 nan 0.000 0.436 86 V N 0.041 119.720 119.914 -0.392 0.000 2.244 86 V HA -0.287 3.833 4.120 -0.000 0.000 0.244 86 V C 2.013 177.975 176.094 -0.220 0.000 1.042 86 V CA 2.239 64.314 62.300 -0.375 0.000 1.006 86 V CB -0.372 31.104 31.823 -0.579 0.000 0.641 86 V HN 0.504 nan 8.190 nan 0.000 0.446 87 D N -0.458 119.831 120.400 -0.186 0.000 2.263 87 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 87 D C 2.086 178.331 176.300 -0.092 0.000 0.971 87 D CA 1.044 54.971 54.000 -0.121 0.000 0.867 87 D CB -0.061 40.679 40.800 -0.099 0.000 0.929 87 D HN 0.465 nan 8.370 nan 0.000 0.492 88 K N 0.128 120.474 120.400 -0.091 0.000 2.305 88 K HA 0.067 4.387 4.320 -0.000 0.000 0.199 88 K C 2.193 178.758 176.600 -0.057 0.000 1.047 88 K CA 0.253 56.505 56.287 -0.058 0.000 0.976 88 K CB 0.313 32.790 32.500 -0.039 0.000 0.765 88 K HN -0.118 nan 8.250 nan 0.000 0.474 89 S N 0.786 116.435 115.700 -0.086 0.000 2.406 89 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 89 S C 1.666 176.247 174.600 -0.031 0.000 1.030 89 S CA 0.732 58.891 58.200 -0.067 0.000 0.958 89 S CB 0.055 63.197 63.200 -0.097 0.000 0.811 89 S HN 0.241 nan 8.310 nan 0.000 0.489 90 R N 1.077 121.550 120.500 -0.044 0.000 2.237 90 R HA 0.038 4.378 4.340 -0.000 0.000 0.219 90 R C 2.207 178.522 176.300 0.025 0.000 1.080 90 R CA 0.883 56.980 56.100 -0.005 0.000 0.995 90 R CB -0.032 30.240 30.300 -0.046 0.000 0.875 90 R HN 0.288 nan 8.270 nan 0.000 0.462 91 K N 0.486 120.879 120.400 -0.012 0.000 2.078 91 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 91 K C 1.711 178.346 176.600 0.058 0.000 1.043 91 K CA 0.438 56.715 56.287 -0.016 0.000 0.960 91 K CB 0.052 32.527 32.500 -0.042 0.000 0.761 91 K HN -0.034 nan 8.250 nan 0.000 0.448 92 V N 1.249 121.187 119.914 0.040 0.000 3.330 92 V HA -0.097 4.023 4.120 -0.000 0.000 0.273 92 V C 1.518 177.667 176.094 0.091 0.000 1.179 92 V CA 1.592 63.923 62.300 0.052 0.000 1.174 92 V CB -0.369 31.469 31.823 0.025 0.000 0.794 92 V HN 0.473 nan 8.190 nan 0.000 0.527 93 A N -1.988 120.911 122.820 0.132 0.000 2.115 93 A HA 0.061 4.381 4.320 -0.000 0.000 0.211 93 A C 1.786 179.503 177.584 0.221 0.000 1.169 93 A CA 0.871 53.011 52.037 0.171 0.000 0.787 93 A CB -0.326 18.782 19.000 0.179 0.000 0.858 93 A HN 0.667 nan 8.150 nan 0.000 0.474 94 H N -0.286 118.819 119.070 0.059 0.000 2.334 94 H HA -0.001 4.555 4.556 -0.000 0.000 0.315 94 H C 2.604 177.944 175.328 0.019 0.000 1.056 94 H CA 2.225 58.292 56.048 0.031 0.000 1.418 94 H CB -0.569 29.201 29.762 0.012 0.000 1.464 94 H HN 0.490 nan 8.280 nan 0.000 0.587 95 T N -1.679 112.970 114.554 0.158 0.000 2.869 95 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 95 T C 1.643 176.361 174.700 0.031 0.000 1.082 95 T CA 1.661 63.799 62.100 0.063 0.000 1.123 95 T CB -0.331 68.560 68.868 0.039 0.000 0.856 95 T HN 0.132 nan 8.240 nan 0.000 0.499 96 S N -1.179 114.563 115.700 0.069 0.000 2.539 96 S HA 0.380 4.850 4.470 -0.000 0.000 0.221 96 S C 0.408 175.065 174.600 0.095 0.000 0.987 96 S CA -0.536 57.696 58.200 0.054 0.000 0.929 96 S CB 0.118 63.363 63.200 0.075 0.000 0.832 96 S HN 0.626 nan 8.310 nan 0.000 0.492 97 Y N 0.937 121.236 120.300 -0.003 0.000 3.331 97 Y HA 0.320 4.870 4.550 -0.000 0.000 0.172 97 Y C 1.628 177.524 175.900 -0.006 0.000 0.942 97 Y CA 0.174 58.309 58.100 0.059 0.000 1.797 97 Y CB -0.290 38.232 38.460 0.102 0.000 1.426 97 Y HN -0.075 nan 8.280 nan 0.000 0.316 98 K N 0.833 121.351 120.400 0.196 0.000 2.113 98 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 98 K C 1.786 178.328 176.600 -0.097 0.000 1.047 98 K CA 1.848 58.088 56.287 -0.078 0.000 0.928 98 K CB -0.119 32.065 32.500 -0.527 0.000 0.716 98 K HN 0.195 nan 8.250 nan 0.000 0.446 99 R N -0.185 120.271 120.500 -0.074 0.000 2.313 99 R HA 0.138 4.478 4.340 -0.000 0.000 0.199 99 R C 1.429 177.645 176.300 -0.140 0.000 0.958 99 R CA 0.246 56.296 56.100 -0.082 0.000 1.047 99 R CB 0.249 30.529 30.300 -0.034 0.000 0.955 99 R HN 0.260 nan 8.270 nan 0.000 0.481 100 I N -2.001 118.430 120.570 -0.232 0.000 4.244 100 I HA -0.008 4.162 4.170 -0.000 0.000 0.318 100 I C 0.199 176.013 176.117 -0.504 0.000 1.282 100 I CA 0.236 61.263 61.300 -0.456 0.000 1.276 100 I CB 0.647 38.188 38.000 -0.764 0.000 1.183 100 I HN 0.069 nan 8.210 nan 0.000 0.431 101 Y N 0.464 120.687 120.300 -0.128 0.000 2.612 101 Y HA 0.411 4.961 4.550 -0.000 0.000 0.250 101 Y C 1.670 177.551 175.900 -0.033 0.000 1.175 101 Y CA -0.236 57.808 58.100 -0.094 0.000 1.205 101 Y CB 0.386 38.765 38.460 -0.135 0.000 1.201 101 Y HN 0.137 nan 8.280 nan 0.000 0.532 102 G N 1.052 109.889 108.800 0.061 0.000 2.180 102 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 102 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 102 G C 0.153 175.041 174.900 -0.020 0.000 0.989 102 G CA 0.949 46.050 45.100 0.001 0.000 0.692 102 G HN 0.501 nan 8.290 nan 0.000 0.526 103 E N -1.445 118.763 120.200 0.014 0.000 2.433 103 E HA 0.596 4.946 4.350 -0.000 0.000 0.278 103 E C -0.925 175.609 176.600 -0.109 0.000 0.976 103 E CA -1.401 54.974 56.400 -0.042 0.000 0.793 103 E CB 0.892 30.634 29.700 0.070 0.000 1.311 103 E HN 0.103 nan 8.360 nan 0.000 0.460 104 Y N 0.800 121.065 120.300 -0.058 0.000 2.314 104 Y HA 0.264 4.814 4.550 -0.000 0.000 0.334 104 Y C -1.661 174.004 175.900 -0.392 0.000 1.266 104 Y CA -1.344 56.654 58.100 -0.169 0.000 1.391 104 Y CB 0.293 38.677 38.460 -0.127 0.000 1.306 104 Y HN 0.340 nan 8.280 nan 0.000 0.558 105 P HA 0.158 nan 4.420 nan 0.000 0.282 105 P C -2.650 174.414 177.300 -0.393 0.000 1.249 105 P CA -1.601 61.009 63.100 -0.816 0.000 0.806 105 P CB 0.889 32.205 31.700 -0.640 0.000 0.984 106 P HA 0.032 nan 4.420 nan 0.000 0.272 106 P C 0.914 178.148 177.300 -0.109 0.000 1.240 106 P CA 0.007 63.002 63.100 -0.175 0.000 0.791 106 P CB 0.269 31.893 31.700 -0.127 0.000 0.978 107 T N 1.121 115.655 114.554 -0.033 0.000 2.555 107 T HA -0.200 4.150 4.350 -0.000 0.000 0.264 107 T C 1.764 176.447 174.700 -0.028 0.000 1.083 107 T CA 2.163 64.287 62.100 0.040 0.000 1.179 107 T CB -0.727 68.256 68.868 0.193 0.000 0.863 107 T HN 0.571 nan 8.240 nan 0.000 0.412 108 K N 1.650 122.049 120.400 -0.002 0.000 2.090 108 K HA -0.206 4.114 4.320 -0.000 0.000 0.218 108 K C 2.260 178.706 176.600 -0.256 0.000 1.055 108 K CA 1.790 57.955 56.287 -0.203 0.000 0.941 108 K CB -1.117 31.368 32.500 -0.025 0.000 0.722 108 K HN 0.338 nan 8.250 nan 0.000 0.458 109 L N 0.342 121.487 121.223 -0.131 0.000 2.217 109 L HA -0.090 4.249 4.340 -0.000 0.000 0.211 109 L C 2.592 179.394 176.870 -0.112 0.000 1.107 109 L CA 0.173 54.958 54.840 -0.091 0.000 0.783 109 L CB -0.387 41.687 42.059 0.026 0.000 0.919 109 L HN 0.145 nan 8.230 nan 0.000 0.442 110 L N -0.207 120.937 121.223 -0.131 0.000 2.023 110 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 110 L C 2.440 179.204 176.870 -0.176 0.000 1.073 110 L CA 1.593 56.368 54.840 -0.109 0.000 0.745 110 L CB -0.625 41.383 42.059 -0.084 0.000 0.900 110 L HN -0.110 nan 8.230 nan 0.000 0.435 111 V N 0.074 119.829 119.914 -0.265 0.000 2.439 111 V HA -0.317 3.803 4.120 -0.000 0.000 0.253 111 V C 2.738 178.502 176.094 -0.549 0.000 1.074 111 V CA 1.950 64.011 62.300 -0.399 0.000 1.076 111 V CB -0.944 30.506 31.823 -0.621 0.000 0.664 111 V HN 0.765 nan 8.190 nan 0.000 0.461 112 S N -1.425 113.950 115.700 -0.540 0.000 2.446 112 S HA -0.053 4.416 4.470 -0.000 0.000 0.225 112 S C 1.746 176.253 174.600 -0.155 0.000 1.016 112 S CA 0.530 58.475 58.200 -0.425 0.000 0.943 112 S CB -0.147 62.900 63.200 -0.256 0.000 0.786 112 S HN 0.556 nan 8.310 nan 0.000 0.508 113 E N 1.175 121.305 120.200 -0.117 0.000 2.285 113 E HA 0.075 4.425 4.350 -0.000 0.000 0.194 113 E C 2.010 178.582 176.600 -0.047 0.000 0.997 113 E CA 0.557 56.932 56.400 -0.041 0.000 0.845 113 E CB -0.044 29.652 29.700 -0.007 0.000 0.782 113 E HN 0.512 nan 8.360 nan 0.000 0.491 114 V N 0.664 120.524 119.914 -0.090 0.000 2.599 114 V HA -0.022 4.098 4.120 -0.000 0.000 0.245 114 V C 2.326 178.384 176.094 -0.058 0.000 1.046 114 V CA 1.298 63.548 62.300 -0.083 0.000 1.065 114 V CB -0.540 31.220 31.823 -0.104 0.000 0.703 114 V HN 0.165 nan 8.190 nan 0.000 0.464 115 A N 0.185 122.969 122.820 -0.059 0.000 2.070 115 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 115 A C 2.293 179.918 177.584 0.068 0.000 1.159 115 A CA 1.976 54.038 52.037 0.041 0.000 0.656 115 A CB -0.444 18.638 19.000 0.136 0.000 0.800 115 A HN 0.527 nan 8.150 nan 0.000 0.453 116 K N 0.039 120.462 120.400 0.038 0.000 2.057 116 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 116 K C 1.638 178.273 176.600 0.059 0.000 1.050 116 K CA 1.619 57.937 56.287 0.052 0.000 0.935 116 K CB -0.279 32.241 32.500 0.034 0.000 0.715 116 K HN 0.526 nan 8.250 nan 0.000 0.439 117 I N 0.624 121.221 120.570 0.046 0.000 2.546 117 I HA -0.198 3.972 4.170 -0.000 0.000 0.255 117 I C 2.428 178.633 176.117 0.146 0.000 1.163 117 I CA 0.560 61.906 61.300 0.076 0.000 1.457 117 I CB -0.153 37.869 38.000 0.036 0.000 1.092 117 I HN 0.223 nan 8.210 nan 0.000 0.434 118 M N 0.073 119.736 119.600 0.105 0.000 2.254 118 M HA -0.164 4.316 4.480 -0.000 0.000 0.265 118 M C 2.347 178.754 176.300 0.178 0.000 1.066 118 M CA 1.420 56.822 55.300 0.171 0.000 1.123 118 M CB -0.589 32.070 32.600 0.099 0.000 1.388 118 M HN 0.291 nan 8.290 nan 0.000 0.425 119 Q N 1.129 121.004 119.800 0.126 0.000 2.020 119 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 119 Q C 1.609 177.660 176.000 0.086 0.000 0.982 119 Q CA 1.798 57.661 55.803 0.100 0.000 0.838 119 Q CB -0.288 28.500 28.738 0.084 0.000 0.899 119 Q HN 0.560 nan 8.270 nan 0.000 0.423 120 E N 0.260 120.511 120.200 0.086 0.000 2.086 120 E HA -0.262 4.088 4.350 -0.000 0.000 0.205 120 E C 1.868 178.497 176.600 0.049 0.000 1.027 120 E CA 1.419 57.857 56.400 0.063 0.000 0.830 120 E CB -0.300 29.441 29.700 0.068 0.000 0.751 120 E HN 0.451 nan 8.360 nan 0.000 0.456 121 A N 0.811 123.675 122.820 0.074 0.000 1.997 121 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 121 A C 2.260 179.844 177.584 -0.001 0.000 1.172 121 A CA 2.157 54.199 52.037 0.007 0.000 0.645 121 A CB -0.828 18.178 19.000 0.010 0.000 0.813 121 A HN 0.228 nan 8.150 nan 0.000 0.454 122 T N -0.879 113.692 114.554 0.028 0.000 2.754 122 T HA -0.044 4.306 4.350 -0.000 0.000 0.238 122 T C 1.109 175.800 174.700 -0.015 0.000 1.091 122 T CA 0.820 62.924 62.100 0.006 0.000 1.358 122 T CB -0.305 68.575 68.868 0.020 0.000 1.006 122 T HN 0.558 nan 8.240 nan 0.000 0.411 123 Q N 2.030 121.823 119.800 -0.010 0.000 2.477 123 Q HA 0.121 4.461 4.340 -0.000 0.000 0.276 123 Q C -0.917 175.073 176.000 -0.016 0.000 1.317 123 Q CA 0.072 55.863 55.803 -0.019 0.000 0.963 123 Q CB -0.681 28.055 28.738 -0.004 0.000 1.451 123 Q HN 0.415 nan 8.270 nan 0.000 0.492 124 S N 1.526 117.211 115.700 -0.026 0.000 2.852 124 S HA 0.232 4.702 4.470 -0.000 0.000 0.302 124 S C -0.439 174.146 174.600 -0.025 0.000 0.615 124 S CA -0.364 57.823 58.200 -0.021 0.000 0.649 124 S CB -0.556 62.635 63.200 -0.015 0.000 0.887 124 S HN 0.715 nan 8.310 nan 0.000 0.603 125 G N 1.732 110.519 108.800 -0.022 0.000 2.507 125 G HA2 0.583 4.543 3.960 -0.000 0.000 0.271 125 G HA3 0.583 4.543 3.960 -0.000 0.000 0.271 125 G C 1.208 176.099 174.900 -0.015 0.000 1.189 125 G CA 0.154 45.243 45.100 -0.017 0.000 0.859 125 G HN 2.144 nan 8.290 nan 0.000 0.542 126 G N -1.599 107.193 108.800 -0.014 0.000 2.218 126 G HA2 0.054 4.013 3.960 -0.000 0.000 0.216 126 G HA3 0.054 4.013 3.960 -0.000 0.000 0.216 126 G C 0.256 175.140 174.900 -0.027 0.000 0.994 126 G CA 0.675 45.765 45.100 -0.016 0.000 0.637 126 G HN 2.127 nan 8.290 nan 0.000 0.505 127 V N -2.106 117.787 119.914 -0.035 0.000 3.159 127 V HA 0.949 5.069 4.120 -0.000 0.000 0.308 127 V C -0.283 175.774 176.094 -0.062 0.000 1.190 127 V CA -0.747 61.517 62.300 -0.060 0.000 1.037 127 V CB 1.759 33.535 31.823 -0.077 0.000 1.060 127 V HN 1.005 nan 8.190 nan 0.000 0.437 128 R N 0.931 121.377 120.500 -0.091 0.000 2.711 128 R HA 0.816 5.156 4.340 -0.000 0.000 0.284 128 R C -2.958 173.263 176.300 -0.131 0.000 0.968 128 R CA -1.675 54.380 56.100 -0.075 0.000 0.924 128 R CB 1.651 31.921 30.300 -0.049 0.000 1.162 128 R HN 0.546 nan 8.270 nan 0.000 0.465 129 P HA 0.129 nan 4.420 nan 0.000 0.274 129 P C -0.941 176.329 177.300 -0.049 0.000 1.256 129 P CA -0.347 62.729 63.100 -0.039 0.000 0.795 129 P CB 0.307 32.037 31.700 0.051 0.000 1.038 130 F N -0.434 119.538 119.950 0.036 0.000 2.443 130 F HA 0.299 4.826 4.527 -0.000 0.000 0.353 130 F C 1.848 177.677 175.800 0.049 0.000 1.101 130 F CA 0.347 58.369 58.000 0.035 0.000 1.226 130 F CB 0.102 39.121 39.000 0.031 0.000 1.140 130 F HN 0.314 nan 8.300 nan 0.000 0.557 131 G N 2.411 111.347 108.800 0.227 0.000 3.424 131 G HA2 0.364 4.324 3.960 -0.000 0.000 0.263 131 G HA3 0.364 4.324 3.960 -0.000 0.000 0.263 131 G C -0.379 174.619 174.900 0.164 0.000 1.310 131 G CA 0.119 45.318 45.100 0.164 0.000 1.089 131 G HN 0.528 nan 8.290 nan 0.000 0.534 132 V N -3.395 116.630 119.914 0.183 0.000 3.001 132 V HA 0.900 5.020 4.120 -0.000 0.000 0.314 132 V C -0.651 175.521 176.094 0.129 0.000 1.099 132 V CA -1.167 61.219 62.300 0.143 0.000 0.989 132 V CB 2.139 34.007 31.823 0.075 0.000 1.040 132 V HN -0.000 nan 8.190 nan 0.000 0.434 133 S N 3.098 118.876 115.700 0.130 0.000 2.733 133 S HA 0.756 5.226 4.470 -0.000 0.000 0.294 133 S C -0.926 173.735 174.600 0.101 0.000 1.149 133 S CA -0.692 57.570 58.200 0.103 0.000 1.034 133 S CB 0.547 63.800 63.200 0.088 0.000 1.015 133 S HN 0.820 nan 8.310 nan 0.000 0.486 134 L N 4.437 125.715 121.223 0.091 0.000 2.334 134 L HA 0.665 5.005 4.340 -0.000 0.000 0.272 134 L C -0.764 176.149 176.870 0.072 0.000 1.020 134 L CA -1.090 53.808 54.840 0.097 0.000 0.812 134 L CB 1.369 43.507 42.059 0.132 0.000 1.264 134 L HN 0.430 nan 8.230 nan 0.000 0.439 135 L N 3.384 124.642 121.223 0.058 0.000 2.298 135 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 135 L C -0.589 176.340 176.870 0.098 0.000 1.013 135 L CA -0.297 54.579 54.840 0.060 0.000 0.824 135 L CB 1.876 43.931 42.059 -0.007 0.000 1.221 135 L HN 0.463 nan 8.230 nan 0.000 0.418 136 I N 3.028 123.683 120.570 0.142 0.000 2.378 136 I HA 0.641 4.811 4.170 -0.000 0.000 0.291 136 I C -0.024 176.200 176.117 0.179 0.000 0.992 136 I CA -0.384 61.004 61.300 0.147 0.000 1.154 136 I CB 2.003 40.081 38.000 0.129 0.000 1.315 136 I HN 0.632 nan 8.210 nan 0.000 0.448 137 A N 4.518 127.435 122.820 0.162 0.000 2.393 137 A HA 0.970 5.290 4.320 -0.000 0.000 0.306 137 A C -0.300 177.408 177.584 0.206 0.000 1.050 137 A CA -0.374 51.773 52.037 0.183 0.000 0.724 137 A CB 1.726 20.824 19.000 0.164 0.000 1.248 137 A HN 0.877 nan 8.150 nan 0.000 0.424 138 G N 0.403 109.344 108.800 0.236 0.000 2.561 138 G HA2 0.602 4.562 3.960 -0.000 0.000 0.310 138 G HA3 0.602 4.562 3.960 -0.000 0.000 0.310 138 G C -1.636 173.424 174.900 0.268 0.000 1.292 138 G CA -0.233 45.008 45.100 0.236 0.000 0.811 138 G HN 1.399 nan 8.290 nan 0.000 0.482 139 H N 0.141 119.216 119.070 0.009 0.000 3.085 139 H HA 0.558 5.114 4.556 -0.000 0.000 0.356 139 H C -2.056 173.180 175.328 -0.155 0.000 1.178 139 H CA -0.194 55.732 56.048 -0.203 0.000 1.214 139 H CB 2.435 31.748 29.762 -0.748 0.000 1.881 139 H HN 0.764 nan 8.280 nan 0.000 0.538 140 D N 2.022 121.955 120.400 -0.778 0.000 2.732 140 D HA 0.137 4.777 4.640 -0.000 0.000 0.229 140 D C 0.940 176.858 176.300 -0.636 0.000 1.152 140 D CA -0.764 52.914 54.000 -0.537 0.000 0.854 140 D CB 2.103 42.773 40.800 -0.216 0.000 1.590 140 D HN 0.597 nan 8.370 nan 0.000 0.468 141 E N 0.704 120.723 120.200 -0.303 0.000 2.082 141 E HA -0.311 4.039 4.350 -0.000 0.000 0.215 141 E C 0.812 177.358 176.600 -0.090 0.000 1.048 141 E CA 1.730 58.054 56.400 -0.127 0.000 0.869 141 E CB -0.171 29.577 29.700 0.081 0.000 0.773 141 E HN 0.579 nan 8.360 nan 0.000 0.466 142 F N 0.140 120.006 119.950 -0.139 0.000 2.771 142 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 142 F C 1.740 177.496 175.800 -0.073 0.000 1.177 142 F CA 0.598 58.549 58.000 -0.082 0.000 1.450 142 F CB 0.125 39.092 39.000 -0.056 0.000 1.114 142 F HN 0.096 nan 8.300 nan 0.000 0.587 143 N N -0.867 117.847 118.700 0.024 0.000 2.159 143 N HA 0.201 4.941 4.740 -0.000 0.000 0.217 143 N C 1.147 176.656 175.510 -0.001 0.000 1.223 143 N CA 0.832 53.895 53.050 0.023 0.000 0.896 143 N CB 0.991 39.502 38.487 0.040 0.000 1.064 143 N HN 0.275 nan 8.380 nan 0.000 0.518 144 G N 1.426 110.179 108.800 -0.078 0.000 2.569 144 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.259 144 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.259 144 G C -0.455 174.481 174.900 0.059 0.000 1.263 144 G CA -0.400 44.739 45.100 0.065 0.000 0.928 144 G HN 0.146 nan 8.290 nan 0.000 0.572 145 F N 1.062 121.189 119.950 0.295 0.000 2.370 145 F HA 0.658 5.185 4.527 -0.000 0.000 0.324 145 F C 1.106 176.982 175.800 0.126 0.000 1.116 145 F CA 0.470 58.606 58.000 0.228 0.000 1.123 145 F CB 1.993 41.084 39.000 0.153 0.000 1.238 145 F HN 0.537 nan 8.300 nan 0.000 0.536 146 S N 1.390 117.268 115.700 0.298 0.000 2.579 146 S HA 0.718 5.188 4.470 -0.000 0.000 0.272 146 S C -1.934 172.684 174.600 0.030 0.000 1.141 146 S CA -0.642 57.612 58.200 0.090 0.000 0.843 146 S CB 2.280 65.541 63.200 0.103 0.000 1.122 146 S HN 0.462 nan 8.310 nan 0.000 0.468 147 L N 2.180 123.280 121.223 -0.205 0.000 2.438 147 L HA 0.701 5.041 4.340 -0.000 0.000 0.270 147 L C -2.214 174.477 176.870 -0.298 0.000 0.972 147 L CA -0.134 54.641 54.840 -0.107 0.000 0.831 147 L CB 1.036 43.095 42.059 0.000 0.000 1.273 147 L HN 0.789 nan 8.230 nan 0.000 0.405 148 Y N 2.541 122.951 120.300 0.183 0.000 2.524 148 Y HA 0.572 5.122 4.550 -0.000 0.000 0.347 148 Y C -0.600 175.401 175.900 0.168 0.000 1.005 148 Y CA -0.645 57.567 58.100 0.187 0.000 1.025 148 Y CB 2.261 40.794 38.460 0.122 0.000 1.275 148 Y HN 0.594 nan 8.280 nan 0.000 0.460 149 Q N 2.137 122.136 119.800 0.331 0.000 2.342 149 Q HA 0.792 5.132 4.340 -0.000 0.000 0.267 149 Q C -2.031 174.016 176.000 0.078 0.000 1.038 149 Q CA -0.975 54.903 55.803 0.124 0.000 0.832 149 Q CB 1.988 30.759 28.738 0.055 0.000 1.323 149 Q HN 0.569 nan 8.270 nan 0.000 0.448 150 V N 1.656 121.620 119.914 0.083 0.000 2.525 150 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 150 V C -1.143 175.023 176.094 0.120 0.000 1.034 150 V CA -0.996 61.385 62.300 0.135 0.000 0.863 150 V CB 1.552 33.435 31.823 0.101 0.000 0.999 150 V HN 0.771 nan 8.190 nan 0.000 0.423 151 D N 4.862 125.365 120.400 0.171 0.000 2.272 151 D HA 0.497 5.137 4.640 -0.000 0.000 0.247 151 D C -1.854 174.546 176.300 0.167 0.000 0.990 151 D CA -2.029 52.071 54.000 0.167 0.000 0.931 151 D CB 1.952 42.877 40.800 0.208 0.000 1.195 151 D HN 0.183 nan 8.370 nan 0.000 0.477 152 P HA -0.192 nan 4.420 nan 0.000 0.217 152 P C 1.071 178.460 177.300 0.148 0.000 1.148 152 P CA 1.536 64.739 63.100 0.172 0.000 0.834 152 P CB 0.065 31.862 31.700 0.160 0.000 0.783 153 S N -2.090 113.691 115.700 0.136 0.000 2.493 153 S HA -0.011 4.459 4.470 -0.000 0.000 0.243 153 S C 1.902 176.573 174.600 0.119 0.000 0.991 153 S CA 1.102 59.369 58.200 0.111 0.000 0.957 153 S CB -1.501 61.766 63.200 0.111 0.000 0.756 153 S HN 0.349 nan 8.310 nan 0.000 0.521 154 G N 1.045 109.936 108.800 0.151 0.000 2.284 154 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.247 154 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.247 154 G C 0.415 175.442 174.900 0.211 0.000 1.012 154 G CA 0.371 45.569 45.100 0.163 0.000 0.618 154 G HN 1.452 nan 8.290 nan 0.000 0.521 155 S N 0.213 116.025 115.700 0.187 0.000 2.589 155 S HA 0.637 5.107 4.470 -0.000 0.000 0.265 155 S C -0.208 174.607 174.600 0.358 0.000 1.342 155 S CA 0.653 58.951 58.200 0.162 0.000 1.005 155 S CB 1.105 64.365 63.200 0.099 0.000 0.909 155 S HN 1.953 nan 8.310 nan 0.000 0.555 156 Y N -1.587 118.911 120.300 0.329 0.000 2.521 156 Y HA 0.736 5.286 4.550 -0.000 0.000 0.332 156 Y C -1.287 174.960 175.900 0.579 0.000 1.121 156 Y CA -2.095 56.235 58.100 0.382 0.000 1.037 156 Y CB 0.393 38.934 38.460 0.135 0.000 1.330 156 Y HN 0.722 nan 8.280 nan 0.000 0.452 157 F N 0.866 120.951 119.950 0.225 0.000 2.640 157 F HA 0.945 5.472 4.527 -0.000 0.000 0.324 157 F C -2.905 173.004 175.800 0.181 0.000 1.077 157 F CA -2.840 55.193 58.000 0.055 0.000 0.965 157 F CB 2.576 41.396 39.000 -0.300 0.000 1.351 157 F HN 0.240 nan 8.300 nan 0.000 0.487 158 P HA 0.341 nan 4.420 nan 0.000 0.305 158 P C -2.016 175.122 177.300 -0.270 0.000 1.378 158 P CA -0.276 62.741 63.100 -0.137 0.000 0.926 158 P CB 1.527 33.148 31.700 -0.131 0.000 1.051 159 W N 2.320 123.540 121.300 -0.135 0.000 2.869 159 W HA 0.506 5.166 4.660 -0.000 0.000 0.345 159 W C 1.499 177.883 176.519 -0.224 0.000 1.191 159 W CA -0.540 56.717 57.345 -0.147 0.000 1.104 159 W CB 0.949 30.322 29.460 -0.145 0.000 1.471 159 W HN 0.196 nan 8.180 nan 0.000 0.612 160 K N 0.478 120.847 120.400 -0.052 0.000 2.262 160 K HA 0.560 4.880 4.320 -0.000 0.000 0.200 160 K C 0.108 176.470 176.600 -0.397 0.000 1.058 160 K CA 0.460 56.526 56.287 -0.369 0.000 0.974 160 K CB 0.722 32.616 32.500 -1.010 0.000 0.910 160 K HN 0.337 nan 8.250 nan 0.000 0.484 161 A N 0.916 123.505 122.820 -0.386 0.000 2.589 161 A HA 0.598 4.918 4.320 -0.000 0.000 0.296 161 A C -0.960 176.417 177.584 -0.345 0.000 1.062 161 A CA -0.412 51.428 52.037 -0.329 0.000 0.686 161 A CB 2.134 20.881 19.000 -0.423 0.000 1.282 161 A HN -0.010 nan 8.150 nan 0.000 0.404 162 T N -0.907 113.389 114.554 -0.431 0.000 2.717 162 T HA 0.731 5.081 4.350 -0.000 0.000 0.315 162 T C -1.619 172.787 174.700 -0.491 0.000 1.746 162 T CA 0.456 62.158 62.100 -0.662 0.000 1.001 162 T CB 1.067 68.955 68.868 -1.633 0.000 1.673 162 T HN 2.469 nan 8.240 nan 0.000 0.498 163 A N 1.602 124.152 122.820 -0.450 0.000 2.515 163 A HA 0.942 5.262 4.320 -0.000 0.000 0.296 163 A C -1.165 176.266 177.584 -0.256 0.000 1.094 163 A CA -0.796 51.070 52.037 -0.284 0.000 0.718 163 A CB 1.150 20.046 19.000 -0.172 0.000 1.307 163 A HN 1.297 nan 8.150 nan 0.000 0.408 164 I N -1.602 118.860 120.570 -0.180 0.000 2.722 164 I HA 0.937 5.107 4.170 -0.000 0.000 0.295 164 I C 0.038 176.103 176.117 -0.087 0.000 1.161 164 I CA -0.302 60.926 61.300 -0.119 0.000 1.032 164 I CB 2.088 40.027 38.000 -0.102 0.000 1.244 164 I HN 1.758 nan 8.210 nan 0.000 0.421 165 G N 4.085 112.855 108.800 -0.050 0.000 2.334 165 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.315 165 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.315 165 G C -0.309 174.575 174.900 -0.027 0.000 1.284 165 G CA -0.259 44.816 45.100 -0.040 0.000 0.985 165 G HN 0.808 nan 8.290 nan 0.000 0.504 166 K N -0.265 120.121 120.400 -0.023 0.000 1.969 166 K HA -0.034 4.286 4.320 -0.000 0.000 0.216 166 K C 2.041 178.628 176.600 -0.021 0.000 1.048 166 K CA 1.567 57.845 56.287 -0.015 0.000 0.948 166 K CB -0.576 31.915 32.500 -0.015 0.000 0.726 166 K HN 0.761 nan 8.250 nan 0.000 0.442 167 G N 0.379 109.160 108.800 -0.032 0.000 3.197 167 G HA2 0.024 3.984 3.960 -0.000 0.000 0.257 167 G HA3 0.024 3.984 3.960 -0.000 0.000 0.257 167 G C 0.629 175.504 174.900 -0.042 0.000 0.835 167 G CA 0.118 45.197 45.100 -0.036 0.000 2.001 167 G HN 0.351 nan 8.290 nan 0.000 0.625 168 S N -0.856 114.822 115.700 -0.036 0.000 2.599 168 S HA -0.026 4.444 4.470 -0.000 0.000 0.236 168 S C 2.155 176.738 174.600 -0.029 0.000 1.077 168 S CA 0.721 58.893 58.200 -0.046 0.000 0.906 168 S CB 0.059 63.225 63.200 -0.057 0.000 0.804 168 S HN 0.096 nan 8.310 nan 0.000 0.497 169 V N 3.058 122.966 119.914 -0.011 0.000 2.277 169 V HA -0.258 3.862 4.120 -0.000 0.000 0.253 169 V C 3.066 179.166 176.094 0.010 0.000 1.067 169 V CA 2.316 64.619 62.300 0.005 0.000 1.047 169 V CB -1.482 30.348 31.823 0.011 0.000 0.649 169 V HN 0.707 nan 8.190 nan 0.000 0.447 170 A N -0.679 122.143 122.820 0.004 0.000 1.911 170 A HA 0.226 4.546 4.320 -0.000 0.000 0.212 170 A C 2.389 179.995 177.584 0.036 0.000 1.189 170 A CA 1.378 53.425 52.037 0.018 0.000 0.639 170 A CB -0.730 18.267 19.000 -0.005 0.000 0.839 170 A HN 0.565 nan 8.150 nan 0.000 0.449 171 A N 0.198 123.020 122.820 0.002 0.000 1.948 171 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 171 A C 2.086 179.704 177.584 0.056 0.000 1.177 171 A CA 2.086 54.135 52.037 0.020 0.000 0.636 171 A CB -0.461 18.522 19.000 -0.029 0.000 0.815 171 A HN 0.511 nan 8.150 nan 0.000 0.449 172 K N -1.356 119.044 120.400 0.001 0.000 2.439 172 K HA -0.048 4.272 4.320 -0.000 0.000 0.197 172 K C 1.644 178.259 176.600 0.025 0.000 1.041 172 K CA 1.353 57.622 56.287 -0.030 0.000 0.970 172 K CB -0.100 32.358 32.500 -0.070 0.000 0.773 172 K HN 0.436 nan 8.250 nan 0.000 0.479 173 T N -0.067 114.528 114.554 0.068 0.000 2.939 173 T HA 0.015 4.365 4.350 -0.000 0.000 0.254 173 T C 1.124 175.908 174.700 0.140 0.000 1.041 173 T CA 0.351 62.504 62.100 0.088 0.000 1.142 173 T CB -0.183 68.734 68.868 0.082 0.000 0.874 173 T HN 0.240 nan 8.240 nan 0.000 0.452 174 F N 1.891 121.838 119.950 -0.005 0.000 2.011 174 F HA -0.158 4.369 4.527 -0.000 0.000 0.296 174 F C 2.005 177.816 175.800 0.019 0.000 1.144 174 F CA 1.411 59.412 58.000 0.001 0.000 1.185 174 F CB -0.278 38.715 39.000 -0.012 0.000 0.961 174 F HN 0.033 nan 8.300 nan 0.000 0.485 175 L N 0.262 121.558 121.223 0.122 0.000 2.010 175 L HA -0.340 4.000 4.340 -0.000 0.000 0.219 175 L C 2.338 179.221 176.870 0.021 0.000 1.077 175 L CA 2.024 56.882 54.840 0.029 0.000 0.773 175 L CB -1.121 40.959 42.059 0.035 0.000 0.892 175 L HN 0.264 nan 8.230 nan 0.000 0.436 176 E N -0.152 120.065 120.200 0.028 0.000 2.169 176 E HA -0.321 4.029 4.350 -0.000 0.000 0.202 176 E C 2.146 178.776 176.600 0.051 0.000 1.016 176 E CA 1.751 58.179 56.400 0.045 0.000 0.817 176 E CB -0.035 29.692 29.700 0.044 0.000 0.736 176 E HN 0.236 nan 8.360 nan 0.000 0.462 177 K N 0.760 121.151 120.400 -0.015 0.000 2.044 177 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 177 K C 1.038 177.596 176.600 -0.070 0.000 1.049 177 K CA 1.002 57.259 56.287 -0.050 0.000 0.945 177 K CB 0.244 32.680 32.500 -0.106 0.000 0.724 177 K HN -0.007 nan 8.250 nan 0.000 0.440 178 R N -0.898 119.516 120.500 -0.143 0.000 3.179 178 R HA 0.174 4.514 4.340 -0.000 0.000 0.317 178 R C -0.870 175.436 176.300 0.009 0.000 1.331 178 R CA -0.286 55.740 56.100 -0.123 0.000 1.184 178 R CB -0.370 29.764 30.300 -0.277 0.000 1.408 178 R HN 0.061 nan 8.270 nan 0.000 0.598 179 W N 2.386 123.635 121.300 -0.085 0.000 2.785 179 W HA 0.327 4.987 4.660 -0.000 0.000 0.333 179 W C -1.298 175.204 176.519 -0.028 0.000 1.062 179 W CA -0.411 56.906 57.345 -0.047 0.000 1.233 179 W CB 1.607 31.049 29.460 -0.029 0.000 1.413 179 W HN 0.329 nan 8.180 nan 0.000 0.489 180 N N 2.276 120.410 118.700 -0.943 0.000 2.504 180 N HA 0.179 4.919 4.740 -0.000 0.000 0.268 180 N C -1.563 173.243 175.510 -1.174 0.000 1.184 180 N CA -0.925 51.664 53.050 -0.770 0.000 0.875 180 N CB 1.350 39.628 38.487 -0.348 0.000 1.630 180 N HN 0.329 nan 8.380 nan 0.000 0.486 181 D N 0.651 120.612 120.400 -0.732 0.000 2.429 181 D HA 0.070 4.710 4.640 -0.000 0.000 0.253 181 D C -0.382 175.739 176.300 -0.298 0.000 1.294 181 D CA 0.340 54.072 54.000 -0.447 0.000 1.063 181 D CB 0.580 41.321 40.800 -0.100 0.000 1.096 181 D HN 0.647 nan 8.370 nan 0.000 0.516 182 E N 0.660 120.656 120.200 -0.339 0.000 1.448 182 E HA -0.020 4.330 4.350 -0.000 0.000 0.223 182 E C 0.572 177.046 176.600 -0.211 0.000 1.059 182 E CA -0.215 56.056 56.400 -0.214 0.000 1.247 182 E CB -0.282 29.306 29.700 -0.187 0.000 4.496 182 E HN 0.400 nan 8.360 nan 0.000 0.768 183 L N 3.383 124.430 121.223 -0.294 0.000 2.862 183 L HA -0.149 4.191 4.340 -0.000 0.000 0.297 183 L C 1.024 177.805 176.870 -0.148 0.000 1.190 183 L CA 1.157 55.864 54.840 -0.222 0.000 0.902 183 L CB -0.190 41.705 42.059 -0.274 0.000 1.236 183 L HN 0.179 nan 8.230 nan 0.000 0.485 184 E N 2.084 122.217 120.200 -0.113 0.000 2.342 184 E HA 0.013 4.363 4.350 -0.000 0.000 0.257 184 E C 0.795 177.341 176.600 -0.090 0.000 1.150 184 E CA -0.770 55.571 56.400 -0.098 0.000 0.926 184 E CB 1.151 30.802 29.700 -0.082 0.000 1.074 184 E HN 0.489 nan 8.360 nan 0.000 0.449 185 L N 2.128 123.289 121.223 -0.103 0.000 2.042 185 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 185 L C 1.954 178.793 176.870 -0.053 0.000 1.076 185 L CA 1.879 56.661 54.840 -0.096 0.000 0.749 185 L CB -0.556 41.427 42.059 -0.127 0.000 0.893 185 L HN 0.547 nan 8.230 nan 0.000 0.432 186 E N -0.115 120.056 120.200 -0.048 0.000 2.160 186 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 186 E C 1.891 178.495 176.600 0.006 0.000 0.991 186 E CA 1.290 57.675 56.400 -0.026 0.000 0.810 186 E CB -0.303 29.373 29.700 -0.040 0.000 0.742 186 E HN 0.597 nan 8.360 nan 0.000 0.466 187 D N 0.363 120.757 120.400 -0.009 0.000 2.084 187 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 187 D C 1.877 178.224 176.300 0.079 0.000 0.985 187 D CA 1.532 55.547 54.000 0.025 0.000 0.826 187 D CB -0.364 40.416 40.800 -0.033 0.000 0.978 187 D HN 0.142 nan 8.370 nan 0.000 0.456 188 A N 1.189 124.028 122.820 0.032 0.000 1.865 188 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 188 A C 2.390 180.012 177.584 0.062 0.000 1.191 188 A CA 1.292 53.361 52.037 0.053 0.000 0.623 188 A CB -0.996 18.024 19.000 0.033 0.000 0.826 188 A HN 0.241 nan 8.150 nan 0.000 0.444 189 I N -1.064 119.532 120.570 0.044 0.000 2.300 189 I HA -0.337 3.833 4.170 -0.000 0.000 0.252 189 I C 2.444 178.615 176.117 0.090 0.000 1.119 189 I CA 1.980 63.306 61.300 0.044 0.000 1.384 189 I CB -0.580 37.434 38.000 0.025 0.000 1.062 189 I HN 0.614 nan 8.210 nan 0.000 0.426 190 H N 1.728 120.808 119.070 0.017 0.000 2.265 190 H HA -0.093 4.463 4.556 -0.000 0.000 0.305 190 H C 2.163 177.532 175.328 0.068 0.000 1.054 190 H CA 1.689 57.758 56.048 0.036 0.000 1.296 190 H CB -0.139 29.633 29.762 0.018 0.000 1.395 190 H HN -0.017 nan 8.280 nan 0.000 0.502 191 I N 1.342 121.908 120.570 -0.008 0.000 2.285 191 I HA -0.332 3.838 4.170 -0.000 0.000 0.253 191 I C 2.543 178.681 176.117 0.035 0.000 1.104 191 I CA 1.511 62.796 61.300 -0.026 0.000 1.372 191 I CB -2.111 35.922 38.000 0.056 0.000 1.057 191 I HN 0.476 nan 8.210 nan 0.000 0.431 192 A N 1.306 124.147 122.820 0.036 0.000 1.841 192 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 192 A C 2.434 180.045 177.584 0.045 0.000 1.195 192 A CA 1.205 53.269 52.037 0.044 0.000 0.611 192 A CB -0.880 18.135 19.000 0.025 0.000 0.835 192 A HN 0.404 nan 8.150 nan 0.000 0.443 193 L N -0.318 120.925 121.223 0.034 0.000 2.079 193 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 193 L C 2.227 179.174 176.870 0.128 0.000 1.081 193 L CA 1.014 55.919 54.840 0.108 0.000 0.752 193 L CB -0.576 41.557 42.059 0.123 0.000 0.896 193 L HN 0.364 nan 8.230 nan 0.000 0.433 194 L N -1.136 120.084 121.223 -0.004 0.000 2.551 194 L HA -0.081 4.259 4.340 -0.000 0.000 0.228 194 L C 1.856 178.687 176.870 -0.065 0.000 1.153 194 L CA 0.651 55.474 54.840 -0.028 0.000 0.851 194 L CB -0.637 41.419 42.059 -0.004 0.000 0.959 194 L HN 0.251 nan 8.230 nan 0.000 0.451 195 T N -1.013 113.559 114.554 0.030 0.000 2.969 195 T HA 0.076 4.426 4.350 -0.000 0.000 0.250 195 T C 1.417 176.100 174.700 -0.028 0.000 1.021 195 T CA -0.049 62.028 62.100 -0.038 0.000 1.003 195 T CB 0.363 69.347 68.868 0.193 0.000 1.040 195 T HN 0.040 nan 8.240 nan 0.000 0.492 196 L N 1.140 122.405 121.223 0.070 0.000 2.591 196 L HA 0.396 4.736 4.340 -0.000 0.000 0.228 196 L C 1.743 178.816 176.870 0.340 0.000 1.133 196 L CA 0.978 55.886 54.840 0.113 0.000 0.880 196 L CB -0.190 41.902 42.059 0.054 0.000 1.033 196 L HN -0.071 nan 8.230 nan 0.000 0.450 197 K N -0.023 120.504 120.400 0.213 0.000 1.992 197 K HA -0.062 4.258 4.320 -0.000 0.000 0.210 197 K C 1.816 178.320 176.600 -0.160 0.000 1.036 197 K CA 1.616 57.834 56.287 -0.114 0.000 0.946 197 K CB -0.193 32.107 32.500 -0.334 0.000 0.742 197 K HN 0.182 nan 8.250 nan 0.000 0.442 198 E N 0.679 120.744 120.200 -0.225 0.000 2.209 198 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 198 E C 0.948 177.480 176.600 -0.114 0.000 0.993 198 E CA 0.887 57.163 56.400 -0.207 0.000 0.819 198 E CB -0.374 29.149 29.700 -0.295 0.000 0.745 198 E HN 0.148 nan 8.360 nan 0.000 0.477 199 S N 1.004 116.661 115.700 -0.071 0.000 2.930 199 S HA 0.217 4.687 4.470 -0.000 0.000 0.257 199 S C -0.008 174.598 174.600 0.009 0.000 1.208 199 S CA -0.159 58.020 58.200 -0.035 0.000 1.233 199 S CB -0.192 62.984 63.200 -0.039 0.000 0.900 199 S HN -0.049 nan 8.310 nan 0.000 0.472 200 V N 0.147 120.073 119.914 0.020 0.000 3.120 200 V HA 0.359 4.478 4.120 -0.000 0.000 0.303 200 V C 0.384 176.490 176.094 0.021 0.000 1.238 200 V CA -0.825 61.505 62.300 0.050 0.000 1.008 200 V CB 2.387 34.310 31.823 0.166 0.000 1.064 200 V HN 0.335 nan 8.190 nan 0.000 0.434 201 E N 0.453 120.664 120.200 0.019 0.000 2.541 201 E HA 0.245 4.595 4.350 -0.000 0.000 0.219 201 E C 1.306 177.916 176.600 0.017 0.000 0.922 201 E CA 0.770 57.174 56.400 0.006 0.000 1.095 201 E CB 1.137 30.836 29.700 -0.003 0.000 1.112 201 E HN 0.941 nan 8.360 nan 0.000 0.516 202 G N 0.914 109.735 108.800 0.034 0.000 2.535 202 G HA2 0.082 4.042 3.960 -0.000 0.000 0.210 202 G HA3 0.082 4.042 3.960 -0.000 0.000 0.210 202 G C 0.193 175.127 174.900 0.058 0.000 1.593 202 G CA 0.403 45.525 45.100 0.035 0.000 0.948 202 G HN 0.147 nan 8.290 nan 0.000 0.476 203 E N -2.551 117.705 120.200 0.092 0.000 2.391 203 E HA 0.638 4.988 4.350 -0.000 0.000 0.256 203 E C -1.730 175.038 176.600 0.279 0.000 0.975 203 E CA -0.777 55.703 56.400 0.133 0.000 0.881 203 E CB 1.108 30.851 29.700 0.073 0.000 1.728 203 E HN 0.104 nan 8.360 nan 0.000 0.446 204 F N 1.302 121.236 119.950 -0.026 0.000 2.577 204 F HA 0.332 4.859 4.527 -0.000 0.000 0.359 204 F C -0.664 175.123 175.800 -0.021 0.000 1.535 204 F CA -0.595 57.388 58.000 -0.028 0.000 1.093 204 F CB -0.044 38.938 39.000 -0.031 0.000 1.613 204 F HN 0.405 nan 8.300 nan 0.000 0.558 205 N N -0.919 117.782 118.700 0.000 0.000 2.562 205 N HA 0.489 5.229 4.740 -0.000 0.000 0.299 205 N C 1.434 176.903 175.510 -0.069 0.000 1.344 205 N CA -0.032 53.011 53.050 -0.011 0.000 0.914 205 N CB -0.071 38.413 38.487 -0.006 0.000 1.101 205 N HN 0.052 nan 8.380 nan 0.000 0.527 206 G N -2.306 106.465 108.800 -0.049 0.000 2.887 206 G HA2 0.020 3.980 3.960 -0.000 0.000 0.211 206 G HA3 0.020 3.980 3.960 -0.000 0.000 0.211 206 G C 0.330 175.191 174.900 -0.066 0.000 1.152 206 G CA 0.034 45.099 45.100 -0.059 0.000 0.769 206 G HN 0.486 nan 8.290 nan 0.000 0.541 207 D N 0.965 121.330 120.400 -0.058 0.000 2.320 207 D HA -0.077 4.563 4.640 -0.000 0.000 0.228 207 D C 2.651 178.908 176.300 -0.072 0.000 0.978 207 D CA 1.654 55.623 54.000 -0.051 0.000 0.905 207 D CB -0.622 40.159 40.800 -0.031 0.000 1.051 207 D HN 0.331 nan 8.370 nan 0.000 0.471 208 T N -0.424 114.080 114.554 -0.083 0.000 3.219 208 T HA -0.013 4.337 4.350 -0.000 0.000 0.264 208 T C 0.814 175.415 174.700 -0.165 0.000 1.178 208 T CA 0.342 62.380 62.100 -0.102 0.000 1.057 208 T CB -0.226 68.591 68.868 -0.086 0.000 0.919 208 T HN -0.045 nan 8.240 nan 0.000 0.545 209 I N 1.302 121.763 120.570 -0.181 0.000 2.447 209 I HA 0.461 4.631 4.170 -0.000 0.000 0.287 209 I C -0.401 175.628 176.117 -0.146 0.000 1.023 209 I CA -0.841 60.325 61.300 -0.224 0.000 1.083 209 I CB 1.847 39.654 38.000 -0.322 0.000 1.245 209 I HN 0.264 nan 8.210 nan 0.000 0.434 210 E N 6.269 126.392 120.200 -0.128 0.000 2.182 210 E HA 0.524 4.874 4.350 -0.000 0.000 0.258 210 E C -1.788 174.764 176.600 -0.081 0.000 0.879 210 E CA -0.615 55.734 56.400 -0.084 0.000 0.754 210 E CB 1.884 31.548 29.700 -0.060 0.000 1.162 210 E HN 0.417 nan 8.360 nan 0.000 0.419 211 L N 3.373 124.555 121.223 -0.069 0.000 2.422 211 L HA 0.896 5.236 4.340 -0.000 0.000 0.264 211 L C -1.805 175.030 176.870 -0.058 0.000 0.984 211 L CA -0.450 54.354 54.840 -0.060 0.000 0.819 211 L CB 1.813 43.830 42.059 -0.071 0.000 1.330 211 L HN 0.500 nan 8.230 nan 0.000 0.410 212 A N 3.700 126.492 122.820 -0.047 0.000 2.532 212 A HA 0.975 5.295 4.320 -0.000 0.000 0.290 212 A C -1.377 176.160 177.584 -0.079 0.000 1.143 212 A CA -0.141 51.828 52.037 -0.113 0.000 0.728 212 A CB 1.552 20.483 19.000 -0.115 0.000 1.317 212 A HN 1.289 nan 8.150 nan 0.000 0.414 213 I N -2.186 118.297 120.570 -0.145 0.000 3.004 213 I HA 0.650 4.820 4.170 -0.000 0.000 0.305 213 I C -1.397 174.703 176.117 -0.029 0.000 1.312 213 I CA -0.753 60.513 61.300 -0.056 0.000 0.992 213 I CB 1.508 39.468 38.000 -0.066 0.000 1.282 213 I HN 0.351 nan 8.210 nan 0.000 0.449 214 I N 2.773 123.382 120.570 0.065 0.000 2.336 214 I HA 0.781 4.951 4.170 -0.000 0.000 0.292 214 I C 0.672 176.852 176.117 0.104 0.000 0.991 214 I CA 0.237 61.641 61.300 0.173 0.000 1.227 214 I CB 0.392 38.595 38.000 0.338 0.000 1.366 214 I HN 1.056 nan 8.210 nan 0.000 0.466 215 G N 6.011 114.890 108.800 0.131 0.000 3.508 215 G HA2 0.250 4.210 3.960 -0.000 0.000 0.172 215 G HA3 0.250 4.210 3.960 -0.000 0.000 0.172 215 G C -1.120 173.857 174.900 0.128 0.000 1.231 215 G CA -0.214 44.925 45.100 0.065 0.000 1.218 215 G HN 0.436 nan 8.290 nan 0.000 0.709 216 D N 1.208 121.636 120.400 0.046 0.000 2.294 216 D HA 0.477 5.117 4.640 -0.000 0.000 0.250 216 D C -0.219 176.098 176.300 0.028 0.000 1.058 216 D CA -0.222 53.799 54.000 0.035 0.000 0.950 216 D CB 1.452 42.258 40.800 0.010 0.000 1.158 216 D HN 0.316 nan 8.370 nan 0.000 0.453 217 E N 0.615 120.828 120.200 0.023 0.000 2.373 217 E HA 0.127 4.477 4.350 -0.000 0.000 0.267 217 E C -0.330 176.275 176.600 0.008 0.000 1.032 217 E CA -0.104 56.309 56.400 0.022 0.000 0.889 217 E CB 0.510 30.222 29.700 0.020 0.000 0.984 217 E HN 0.263 nan 8.360 nan 0.000 0.425 218 N N 4.416 123.121 118.700 0.009 0.000 2.955 218 N HA 0.093 4.833 4.740 -0.000 0.000 0.242 218 N C -2.026 173.479 175.510 -0.009 0.000 1.123 218 N CA -1.248 51.801 53.050 -0.001 0.000 0.949 218 N CB 1.040 39.528 38.487 0.001 0.000 1.214 218 N HN 0.349 nan 8.380 nan 0.000 0.504 219 P HA -0.128 nan 4.420 nan 0.000 0.231 219 P C -0.166 177.110 177.300 -0.040 0.000 1.154 219 P CA 1.030 64.107 63.100 -0.039 0.000 0.762 219 P CB 0.337 32.016 31.700 -0.036 0.000 0.790 220 D N -0.311 120.077 120.400 -0.021 0.000 2.394 220 D HA -0.018 4.622 4.640 -0.000 0.000 0.226 220 D C 1.598 177.899 176.300 0.001 0.000 0.990 220 D CA 0.150 54.142 54.000 -0.012 0.000 0.902 220 D CB -1.179 39.617 40.800 -0.007 0.000 1.038 220 D HN 0.138 nan 8.370 nan 0.000 0.499 221 L N 0.493 121.722 121.223 0.009 0.000 2.747 221 L HA 0.109 4.449 4.340 -0.000 0.000 0.248 221 L C 0.705 177.605 176.870 0.050 0.000 1.191 221 L CA -0.026 54.833 54.840 0.031 0.000 1.003 221 L CB -0.156 41.924 42.059 0.036 0.000 1.235 221 L HN 0.040 nan 8.230 nan 0.000 0.426 222 L N -0.539 120.706 121.223 0.036 0.000 2.296 222 L HA 0.329 4.669 4.340 -0.000 0.000 0.193 222 L C 1.804 178.778 176.870 0.173 0.000 1.123 222 L CA 1.527 56.416 54.840 0.081 0.000 0.805 222 L CB -0.729 41.275 42.059 -0.090 0.000 1.004 222 L HN 0.237 nan 8.230 nan 0.000 0.478 223 G N -2.323 106.560 108.800 0.138 0.000 2.260 223 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.179 223 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.179 223 G C -0.115 174.936 174.900 0.251 0.000 1.002 223 G CA -0.001 45.206 45.100 0.177 0.000 0.677 223 G HN 0.363 nan 8.290 nan 0.000 0.486 224 Y N -0.191 120.126 120.300 0.030 0.000 2.655 224 Y HA 0.819 5.369 4.550 -0.000 0.000 0.336 224 Y C -0.426 175.490 175.900 0.027 0.000 1.154 224 Y CA -1.145 56.971 58.100 0.028 0.000 1.055 224 Y CB 1.206 39.684 38.460 0.030 0.000 1.295 224 Y HN 0.770 nan 8.280 nan 0.000 0.465 225 T N -1.566 112.975 114.554 -0.023 0.000 3.295 225 T HA 0.632 4.982 4.350 -0.000 0.000 0.331 225 T C -0.133 174.576 174.700 0.016 0.000 1.142 225 T CA -0.133 61.904 62.100 -0.105 0.000 1.078 225 T CB 0.925 69.753 68.868 -0.067 0.000 1.150 225 T HN 1.960 nan 8.240 nan 0.000 0.465 226 G N 2.161 110.966 108.800 0.008 0.000 3.845 226 G HA2 0.121 4.081 3.960 -0.000 0.000 0.198 226 G HA3 0.121 4.081 3.960 -0.000 0.000 0.198 226 G C -0.196 174.736 174.900 0.053 0.000 0.890 226 G CA -0.547 44.584 45.100 0.051 0.000 0.885 226 G HN 0.857 nan 8.290 nan 0.000 0.407 227 I N 2.824 123.437 120.570 0.071 0.000 2.301 227 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 227 I C -1.181 174.951 176.117 0.026 0.000 1.046 227 I CA -1.895 59.452 61.300 0.078 0.000 1.282 227 I CB 1.724 39.823 38.000 0.166 0.000 1.409 227 I HN -0.078 nan 8.210 nan 0.000 0.484 228 P HA -0.241 nan 4.420 nan 0.000 0.214 228 P C 1.758 179.066 177.300 0.014 0.000 1.172 228 P CA 1.895 65.003 63.100 0.013 0.000 0.925 228 P CB -0.011 31.701 31.700 0.020 0.000 0.793 229 T N -3.610 110.963 114.554 0.032 0.000 2.788 229 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 229 T C 0.559 175.285 174.700 0.043 0.000 1.044 229 T CA 1.000 63.124 62.100 0.040 0.000 1.139 229 T CB -1.164 67.736 68.868 0.053 0.000 0.867 229 T HN -0.048 nan 8.240 nan 0.000 0.454 230 D N 2.108 122.539 120.400 0.052 0.000 2.429 230 D HA 0.219 4.859 4.640 -0.000 0.000 0.253 230 D C 0.864 177.145 176.300 -0.032 0.000 1.294 230 D CA 0.153 54.187 54.000 0.056 0.000 1.063 230 D CB 0.857 41.736 40.800 0.131 0.000 1.096 230 D HN 0.538 nan 8.370 nan 0.000 0.516 231 K N 0.523 120.920 120.400 -0.005 0.000 2.242 231 K HA 0.311 4.631 4.320 -0.000 0.000 0.200 231 K C 1.102 177.685 176.600 -0.029 0.000 1.050 231 K CA 0.107 56.378 56.287 -0.027 0.000 0.981 231 K CB 0.683 33.182 32.500 -0.001 0.000 0.795 231 K HN 0.422 nan 8.250 nan 0.000 0.477 232 G N 1.616 110.418 108.800 0.003 0.000 2.350 232 G HA2 0.031 3.991 3.960 -0.000 0.000 0.305 232 G HA3 0.031 3.991 3.960 -0.000 0.000 0.305 232 G C -3.290 171.631 174.900 0.036 0.000 1.479 232 G CA -1.150 43.957 45.100 0.011 0.000 0.949 232 G HN -0.215 nan 8.290 nan 0.000 0.651 233 P HA 0.369 nan 4.420 nan 0.000 0.292 233 P C 0.254 177.604 177.300 0.084 0.000 1.287 233 P CA -0.472 62.668 63.100 0.066 0.000 0.800 233 P CB 1.976 33.727 31.700 0.086 0.000 0.945 234 R N 1.722 122.288 120.500 0.111 0.000 2.200 234 R HA 0.100 4.440 4.340 -0.000 0.000 0.208 234 R C 0.875 177.269 176.300 0.155 0.000 1.033 234 R CA 0.283 56.458 56.100 0.125 0.000 1.000 234 R CB -0.228 30.163 30.300 0.151 0.000 0.906 234 R HN 0.437 nan 8.270 nan 0.000 0.462 235 F N 2.294 122.269 119.950 0.042 0.000 2.467 235 F HA 0.185 4.712 4.527 -0.000 0.000 0.362 235 F C -0.217 175.599 175.800 0.027 0.000 1.090 235 F CA -0.143 57.881 58.000 0.040 0.000 1.202 235 F CB 0.481 39.498 39.000 0.029 0.000 1.113 235 F HN -0.275 nan 8.300 nan 0.000 0.541 236 R N 5.865 125.897 120.500 -0.780 0.000 2.502 236 R HA 0.198 4.538 4.340 -0.000 0.000 0.298 236 R C -1.173 174.680 176.300 -0.745 0.000 1.018 236 R CA -1.002 54.708 56.100 -0.650 0.000 0.899 236 R CB 1.835 31.970 30.300 -0.275 0.000 1.181 236 R HN 0.606 nan 8.270 nan 0.000 0.444 237 K N 4.670 124.659 120.400 -0.684 0.000 2.267 237 K HA 0.170 4.490 4.320 -0.000 0.000 0.282 237 K C -0.408 176.078 176.600 -0.190 0.000 1.078 237 K CA -0.638 55.429 56.287 -0.367 0.000 0.903 237 K CB 0.592 33.001 32.500 -0.153 0.000 1.111 237 K HN 0.290 nan 8.250 nan 0.000 0.475 238 L N 3.390 124.524 121.223 -0.148 0.000 2.506 238 L HA -0.000 4.340 4.340 -0.000 0.000 0.281 238 L C 1.070 177.900 176.870 -0.068 0.000 1.228 238 L CA 0.679 55.460 54.840 -0.097 0.000 0.850 238 L CB 0.548 42.559 42.059 -0.080 0.000 1.110 238 L HN 0.760 nan 8.230 nan 0.000 0.496 239 T N -1.564 112.958 114.554 -0.052 0.000 2.874 239 T HA 0.198 4.548 4.350 -0.000 0.000 0.281 239 T C 1.273 175.952 174.700 -0.034 0.000 0.994 239 T CA -0.063 62.016 62.100 -0.036 0.000 1.015 239 T CB 1.121 69.973 68.868 -0.027 0.000 1.028 239 T HN 0.518 nan 8.240 nan 0.000 0.523 240 S N 0.094 115.778 115.700 -0.028 0.000 2.392 240 S HA -0.226 4.244 4.470 -0.000 0.000 0.232 240 S C 1.946 176.530 174.600 -0.026 0.000 1.041 240 S CA 1.989 60.171 58.200 -0.030 0.000 1.026 240 S CB -0.686 62.501 63.200 -0.022 0.000 0.845 240 S HN 0.807 nan 8.310 nan 0.000 0.465 241 Q N 1.152 120.940 119.800 -0.020 0.000 1.969 241 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 241 Q C 1.880 177.870 176.000 -0.016 0.000 0.978 241 Q CA 2.176 57.969 55.803 -0.015 0.000 0.830 241 Q CB -0.826 27.905 28.738 -0.012 0.000 0.896 241 Q HN 0.669 nan 8.270 nan 0.000 0.431 242 E N -0.038 120.149 120.200 -0.021 0.000 2.312 242 E HA -0.253 4.097 4.350 -0.000 0.000 0.209 242 E C 1.810 178.399 176.600 -0.018 0.000 1.047 242 E CA 1.365 57.751 56.400 -0.022 0.000 0.840 242 E CB -0.415 29.265 29.700 -0.033 0.000 0.738 242 E HN 0.443 nan 8.360 nan 0.000 0.478 243 I N 1.523 122.080 120.570 -0.023 0.000 2.265 243 I HA -0.286 3.884 4.170 -0.000 0.000 0.225 243 I C 2.140 178.257 176.117 0.001 0.000 1.061 243 I CA 1.370 62.658 61.300 -0.021 0.000 1.357 243 I CB -0.813 37.159 38.000 -0.046 0.000 1.150 243 I HN 0.151 nan 8.210 nan 0.000 0.402 244 N N 1.032 119.733 118.700 0.000 0.000 2.389 244 N HA -0.275 4.464 4.740 -0.000 0.000 0.194 244 N C 0.854 176.382 175.510 0.031 0.000 1.008 244 N CA 1.758 54.823 53.050 0.024 0.000 0.898 244 N CB -0.702 37.795 38.487 0.018 0.000 0.957 244 N HN 0.472 nan 8.380 nan 0.000 0.447 245 D N 0.889 121.300 120.400 0.019 0.000 2.137 245 D HA -0.005 4.635 4.640 -0.000 0.000 0.202 245 D C 1.858 178.176 176.300 0.029 0.000 0.970 245 D CA 0.791 54.802 54.000 0.018 0.000 0.837 245 D CB -0.062 40.742 40.800 0.007 0.000 0.981 245 D HN 0.279 nan 8.370 nan 0.000 0.475 246 R N 0.067 120.588 120.500 0.035 0.000 2.280 246 R HA 0.104 4.444 4.340 -0.000 0.000 0.207 246 R C 1.825 178.180 176.300 0.091 0.000 1.043 246 R CA 0.260 56.393 56.100 0.056 0.000 1.006 246 R CB 0.002 30.336 30.300 0.056 0.000 0.885 246 R HN 0.267 nan 8.270 nan 0.000 0.467 247 L N 0.054 121.329 121.223 0.087 0.000 2.209 247 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 247 L C 1.871 178.794 176.870 0.089 0.000 1.094 247 L CA 1.076 55.987 54.840 0.119 0.000 0.790 247 L CB -0.220 41.925 42.059 0.143 0.000 0.932 247 L HN 0.174 nan 8.230 nan 0.000 0.447 248 E N 0.942 121.179 120.200 0.062 0.000 2.072 248 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 248 E C 0.953 177.577 176.600 0.040 0.000 0.985 248 E CA 0.782 57.207 56.400 0.042 0.000 0.801 248 E CB -0.038 29.680 29.700 0.029 0.000 0.750 248 E HN 0.373 nan 8.360 nan 0.000 0.452 249 A N 2.058 124.904 122.820 0.044 0.000 2.527 249 A HA 0.339 4.659 4.320 -0.000 0.000 0.313 249 A C -0.004 177.627 177.584 0.079 0.000 1.410 249 A CA -0.168 51.890 52.037 0.035 0.000 1.060 249 A CB -0.252 18.753 19.000 0.009 0.000 1.137 249 A HN 0.066 nan 8.150 nan 0.000 0.542 250 L N 0.000 121.277 121.223 0.090 0.000 2.949 250 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 250 L CA 0.000 54.944 54.840 0.173 0.000 0.813 250 L CB 0.000 42.115 42.059 0.094 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502