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 1r1n_1_F DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.006 54.000 0.011 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N -2.829 117.729 120.570 -0.020 0.000 2.969 2 I HA 0.777 4.947 4.170 0.000 0.000 0.307 2 I C -1.087 174.991 176.117 -0.065 0.000 1.149 2 I CA -0.573 60.696 61.300 -0.052 0.000 1.008 2 I CB 2.675 40.601 38.000 -0.123 0.000 1.232 2 I HN 0.143 nan 8.210 nan 0.000 0.435 3 T N 3.657 118.195 114.554 -0.026 0.000 2.815 3 T HA 0.567 4.918 4.350 0.000 0.000 0.289 3 T C -0.467 174.280 174.700 0.079 0.000 1.000 3 T CA -0.459 61.661 62.100 0.034 0.000 0.958 3 T CB 1.492 70.419 68.868 0.098 0.000 0.944 3 T HN 0.423 nan 8.240 nan 0.000 0.442 4 V N 3.868 123.827 119.914 0.074 0.000 2.417 4 V HA 0.338 4.458 4.120 0.000 0.000 0.291 4 V C -0.895 175.408 176.094 0.349 0.000 1.024 4 V CA -1.061 61.338 62.300 0.166 0.000 0.861 4 V CB 1.035 32.864 31.823 0.009 0.000 0.985 4 V HN 0.740 nan 8.190 nan 0.000 0.436 5 Y N 3.643 124.053 120.300 0.183 0.000 2.585 5 Y HA 0.267 4.817 4.550 0.001 0.000 0.354 5 Y C 0.656 176.738 175.900 0.303 0.000 1.024 5 Y CA -0.669 57.580 58.100 0.247 0.000 1.321 5 Y CB 0.116 38.761 38.460 0.309 0.000 1.151 5 Y HN 0.723 nan 8.280 nan 0.000 0.525 6 N N 1.237 120.115 118.700 0.297 0.000 2.455 6 N HA 0.394 5.134 4.740 0.000 0.000 0.280 6 N C 0.760 176.366 175.510 0.159 0.000 1.055 6 N CA 0.089 53.285 53.050 0.244 0.000 0.961 6 N CB 1.284 39.908 38.487 0.229 0.000 1.121 6 N HN 0.691 nan 8.380 nan 0.000 0.476 7 G N 1.808 110.631 108.800 0.039 0.000 2.815 7 G HA2 0.036 3.997 3.960 0.000 0.000 0.215 7 G HA3 0.036 3.997 3.960 0.000 0.000 0.215 7 G C 0.397 175.254 174.900 -0.071 0.000 1.054 7 G CA 0.022 45.119 45.100 -0.005 0.000 0.832 7 G HN 0.542 nan 8.290 nan 0.000 0.557 8 Q N -0.317 119.403 119.800 -0.133 0.000 2.335 8 Q HA 0.190 4.530 4.340 0.000 0.000 0.180 8 Q C -0.252 175.782 176.000 0.056 0.000 1.101 8 Q CA -0.640 55.073 55.803 -0.150 0.000 1.165 8 Q CB 0.385 28.887 28.738 -0.394 0.000 1.220 8 Q HN 0.475 nan 8.270 nan 0.000 0.626 9 H N 0.450 119.490 119.070 -0.049 0.000 2.928 9 H HA -0.062 4.494 4.556 0.001 0.000 0.338 9 H C 0.896 176.266 175.328 0.071 0.000 1.047 9 H CA 0.069 56.118 56.048 0.003 0.000 1.435 9 H CB 0.795 30.549 29.762 -0.013 0.000 1.428 9 H HN 0.470 nan 8.280 nan 0.000 0.590 10 K N 3.350 123.856 120.400 0.177 0.000 2.097 10 K HA -0.136 4.185 4.320 0.000 0.000 0.205 10 K C 1.618 178.130 176.600 -0.148 0.000 1.050 10 K CA 1.343 57.645 56.287 0.025 0.000 0.938 10 K CB 0.190 32.733 32.500 0.071 0.000 0.718 10 K HN 0.721 nan 8.250 nan 0.000 0.442 11 E N -0.224 119.661 120.200 -0.525 0.000 2.106 11 E HA -0.165 4.185 4.350 0.000 0.000 0.192 11 E C 1.882 178.357 176.600 -0.208 0.000 0.984 11 E CA 0.952 57.113 56.400 -0.398 0.000 0.806 11 E CB -0.009 29.362 29.700 -0.548 0.000 0.750 11 E HN 0.384 nan 8.360 nan 0.000 0.458 12 A N 1.487 124.190 122.820 -0.195 0.000 1.897 12 A HA -0.037 4.283 4.320 0.000 0.000 0.215 12 A C 2.385 180.030 177.584 0.102 0.000 1.181 12 A CA 1.433 53.492 52.037 0.037 0.000 0.620 12 A CB -0.559 18.529 19.000 0.146 0.000 0.821 12 A HN 0.280 nan 8.150 nan 0.000 0.443 13 A N -0.735 122.161 122.820 0.127 0.000 1.859 13 A HA -0.277 4.043 4.320 0.000 0.000 0.217 13 A C 2.176 179.800 177.584 0.065 0.000 1.198 13 A CA 2.325 54.440 52.037 0.129 0.000 0.629 13 A CB -0.671 18.422 19.000 0.154 0.000 0.830 13 A HN 0.510 nan 8.150 nan 0.000 0.446 14 Q N -0.514 119.310 119.800 0.040 0.000 2.167 14 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 14 Q C 2.038 178.073 176.000 0.058 0.000 0.970 14 Q CA 1.808 57.633 55.803 0.036 0.000 0.855 14 Q CB -0.611 28.136 28.738 0.016 0.000 0.911 14 Q HN 0.591 nan 8.270 nan 0.000 0.438 15 A N -0.589 122.265 122.820 0.057 0.000 1.841 15 A HA -0.195 4.125 4.320 0.000 0.000 0.216 15 A C 2.231 179.897 177.584 0.137 0.000 1.199 15 A CA 2.041 54.126 52.037 0.080 0.000 0.621 15 A CB -1.132 17.910 19.000 0.070 0.000 0.835 15 A HN 0.258 nan 8.150 nan 0.000 0.445 16 V N -0.093 119.914 119.914 0.155 0.000 2.343 16 V HA -0.232 3.888 4.120 0.000 0.000 0.247 16 V C 3.069 179.394 176.094 0.385 0.000 1.051 16 V CA 1.966 64.425 62.300 0.265 0.000 1.036 16 V CB -1.424 30.489 31.823 0.150 0.000 0.654 16 V HN 0.653 nan 8.190 nan 0.000 0.451 17 A N -0.188 122.783 122.820 0.252 0.000 1.917 17 A HA -0.304 4.016 4.320 0.000 0.000 0.219 17 A C 2.066 179.759 177.584 0.182 0.000 1.182 17 A CA 2.186 54.341 52.037 0.197 0.000 0.633 17 A CB -0.682 18.343 19.000 0.042 0.000 0.819 17 A HN 0.554 nan 8.150 nan 0.000 0.448 18 D N -0.245 120.239 120.400 0.140 0.000 2.144 18 D HA -0.069 4.571 4.640 0.000 0.000 0.199 18 D C 2.215 178.585 176.300 0.117 0.000 0.984 18 D CA 1.496 55.556 54.000 0.100 0.000 0.834 18 D CB -0.234 40.613 40.800 0.079 0.000 0.955 18 D HN 0.454 nan 8.370 nan 0.000 0.465 19 A N 0.288 123.235 122.820 0.212 0.000 1.929 19 A HA -0.118 4.203 4.320 0.000 0.000 0.216 19 A C 1.989 179.659 177.584 0.144 0.000 1.176 19 A CA 0.540 52.738 52.037 0.268 0.000 0.628 19 A CB -0.754 18.514 19.000 0.447 0.000 0.816 19 A HN 0.207 nan 8.150 nan 0.000 0.444 20 F N 1.705 121.509 119.950 -0.243 0.000 2.134 20 F HA -0.136 4.390 4.527 -0.000 0.000 0.299 20 F C 2.377 177.939 175.800 -0.397 0.000 1.097 20 F CA 2.213 59.663 58.000 -0.916 0.000 1.264 20 F CB -0.657 37.978 39.000 -0.607 0.000 1.001 20 F HN 0.210 nan 8.300 nan 0.000 0.479 21 T N 1.155 115.605 114.554 -0.173 0.000 2.821 21 T HA -0.210 4.140 4.350 0.000 0.000 0.267 21 T C 1.948 176.531 174.700 -0.195 0.000 1.046 21 T CA 1.629 63.609 62.100 -0.200 0.000 1.139 21 T CB -0.425 68.409 68.868 -0.057 0.000 0.871 21 T HN 0.437 nan 8.240 nan 0.000 0.454 22 R N 1.300 121.728 120.500 -0.121 0.000 2.236 22 R HA 0.293 4.634 4.340 0.000 0.000 0.208 22 R C 2.165 178.400 176.300 -0.107 0.000 1.036 22 R CA 1.043 57.093 56.100 -0.082 0.000 1.001 22 R CB -0.215 30.073 30.300 -0.021 0.000 0.896 22 R HN 0.323 nan 8.270 nan 0.000 0.464 23 A N 0.480 123.196 122.820 -0.174 0.000 2.169 23 A HA 0.057 4.377 4.320 0.000 0.000 0.210 23 A C 1.760 179.198 177.584 -0.244 0.000 1.168 23 A CA 0.849 52.791 52.037 -0.159 0.000 0.813 23 A CB 0.186 19.130 19.000 -0.093 0.000 0.861 23 A HN 0.559 nan 8.150 nan 0.000 0.481 24 T N -6.769 107.547 114.554 -0.397 0.000 3.010 24 T HA 0.435 4.785 4.350 0.000 0.000 0.252 24 T C 1.423 175.948 174.700 -0.292 0.000 0.963 24 T CA 1.139 62.999 62.100 -0.399 0.000 0.952 24 T CB 0.350 68.791 68.868 -0.712 0.000 1.182 24 T HN 1.602 nan 8.240 nan 0.000 0.495 25 G N 1.759 110.386 108.800 -0.288 0.000 2.176 25 G HA2 -0.148 3.812 3.960 0.000 0.000 0.232 25 G HA3 -0.148 3.812 3.960 0.000 0.000 0.232 25 G C -0.046 174.757 174.900 -0.161 0.000 0.986 25 G CA -0.081 44.912 45.100 -0.179 0.000 0.643 25 G HN 0.676 nan 8.290 nan 0.000 0.522 26 I N 2.095 122.526 120.570 -0.231 0.000 2.371 26 I HA 0.269 4.439 4.170 0.000 0.000 0.290 26 I C 0.975 177.062 176.117 -0.049 0.000 1.028 26 I CA -0.481 60.751 61.300 -0.114 0.000 1.345 26 I CB 0.852 38.817 38.000 -0.058 0.000 1.407 26 I HN -0.024 nan 8.210 nan 0.000 0.501 27 K N 5.074 125.459 120.400 -0.025 0.000 2.138 27 K HA 0.513 4.833 4.320 0.000 0.000 0.251 27 K C -0.769 175.820 176.600 -0.019 0.000 1.015 27 K CA -0.605 55.670 56.287 -0.019 0.000 0.917 27 K CB 1.357 33.844 32.500 -0.021 0.000 1.021 27 K HN 0.290 nan 8.250 nan 0.000 0.485 28 V N 2.352 122.242 119.914 -0.039 0.000 2.419 28 V HA 0.106 4.226 4.120 0.000 0.000 0.287 28 V C -0.300 175.752 176.094 -0.070 0.000 1.017 28 V CA -0.946 61.294 62.300 -0.099 0.000 0.844 28 V CB 1.403 33.133 31.823 -0.156 0.000 1.011 28 V HN 0.565 nan 8.190 nan 0.000 0.429 29 K N 5.936 126.301 120.400 -0.058 0.000 2.284 29 K HA 0.452 4.773 4.320 0.000 0.000 0.287 29 K C -0.861 175.729 176.600 -0.017 0.000 1.081 29 K CA -0.250 56.023 56.287 -0.024 0.000 0.910 29 K CB 0.669 33.167 32.500 -0.003 0.000 1.088 29 K HN 0.630 nan 8.250 nan 0.000 0.478 30 L N 4.084 125.298 121.223 -0.014 0.000 2.292 30 L HA 0.266 4.606 4.340 0.000 0.000 0.284 30 L C 0.727 177.592 176.870 -0.009 0.000 1.065 30 L CA -0.486 54.356 54.840 0.003 0.000 0.806 30 L CB 0.812 42.876 42.059 0.009 0.000 1.175 30 L HN 0.479 nan 8.230 nan 0.000 0.431 31 N N 2.051 120.743 118.700 -0.013 0.000 2.800 31 N HA 0.173 4.913 4.740 0.000 0.000 0.240 31 N C -1.095 174.366 175.510 -0.083 0.000 1.096 31 N CA -0.133 52.825 53.050 -0.153 0.000 0.877 31 N CB 1.080 39.280 38.487 -0.479 0.000 1.138 31 N HN 0.486 nan 8.380 nan 0.000 0.509 32 S N 1.083 116.765 115.700 -0.029 0.000 2.513 32 S HA 0.809 5.280 4.470 0.000 0.000 0.276 32 S C 0.094 174.700 174.600 0.011 0.000 1.254 32 S CA -0.474 57.740 58.200 0.024 0.000 1.053 32 S CB 1.462 64.687 63.200 0.042 0.000 0.958 32 S HN 0.732 nan 8.310 nan 0.000 0.491 33 A N 2.921 125.768 122.820 0.046 0.000 2.457 33 A HA 0.585 4.905 4.320 0.000 0.000 0.305 33 A C -1.440 176.189 177.584 0.076 0.000 1.110 33 A CA -1.173 50.891 52.037 0.045 0.000 0.616 33 A CB 0.551 19.564 19.000 0.023 0.000 1.371 33 A HN 0.725 nan 8.150 nan 0.000 0.525 34 K N 0.228 120.671 120.400 0.072 0.000 2.237 34 K HA 0.505 4.825 4.320 0.000 0.000 0.270 34 K C 1.118 177.803 176.600 0.143 0.000 1.015 34 K CA 0.142 56.475 56.287 0.077 0.000 0.949 34 K CB 0.847 33.380 32.500 0.056 0.000 0.976 34 K HN 1.094 nan 8.250 nan 0.000 0.472 35 G N 2.350 111.235 108.800 0.142 0.000 2.505 35 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 35 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 35 G C 0.744 175.846 174.900 0.336 0.000 1.145 35 G CA 1.157 46.435 45.100 0.296 0.000 0.761 35 G HN 0.817 nan 8.290 nan 0.000 0.571 36 D N -0.145 120.351 120.400 0.160 0.000 2.123 36 D HA -0.057 4.583 4.640 0.000 0.000 0.200 36 D C 2.451 178.790 176.300 0.064 0.000 0.976 36 D CA 0.586 54.641 54.000 0.091 0.000 0.831 36 D CB -0.340 40.493 40.800 0.056 0.000 0.974 36 D HN 0.155 nan 8.370 nan 0.000 0.469 37 Q N 0.065 119.910 119.800 0.075 0.000 2.368 37 Q HA -0.051 4.289 4.340 0.000 0.000 0.210 37 Q C 2.019 178.058 176.000 0.064 0.000 0.982 37 Q CA 0.557 56.393 55.803 0.055 0.000 0.884 37 Q CB 0.115 28.883 28.738 0.050 0.000 0.933 37 Q HN 0.400 nan 8.270 nan 0.000 0.460 38 L N -1.931 119.353 121.223 0.101 0.000 2.467 38 L HA 0.153 4.493 4.340 0.000 0.000 0.213 38 L C 2.285 179.049 176.870 -0.177 0.000 1.053 38 L CA 0.622 55.530 54.840 0.114 0.000 0.847 38 L CB -0.528 41.759 42.059 0.379 0.000 1.075 38 L HN -0.051 nan 8.230 nan 0.000 0.479 39 A N 0.887 123.506 122.820 -0.334 0.000 1.940 39 A HA -0.152 4.168 4.320 0.000 0.000 0.219 39 A C 2.297 179.753 177.584 -0.213 0.000 1.176 39 A CA 2.078 53.849 52.037 -0.444 0.000 0.631 39 A CB -1.153 17.712 19.000 -0.224 0.000 0.814 39 A HN 0.432 nan 8.150 nan 0.000 0.446 40 G N -1.481 107.260 108.800 -0.099 0.000 2.396 40 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 40 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 40 G C 1.579 176.461 174.900 -0.030 0.000 1.166 40 G CA 0.875 45.945 45.100 -0.051 0.000 0.793 40 G HN 0.594 nan 8.290 nan 0.000 0.533 41 Q N -0.163 119.642 119.800 0.008 0.000 2.181 41 Q HA -0.027 4.313 4.340 0.000 0.000 0.205 41 Q C 2.313 178.343 176.000 0.050 0.000 0.980 41 Q CA 0.954 56.800 55.803 0.072 0.000 0.862 41 Q CB -0.178 28.663 28.738 0.172 0.000 0.905 41 Q HN 0.575 nan 8.270 nan 0.000 0.429 42 I N -0.052 120.488 120.570 -0.050 0.000 3.111 42 I HA -0.164 4.007 4.170 0.000 0.000 0.272 42 I C 2.014 178.063 176.117 -0.114 0.000 1.268 42 I CA 0.548 61.750 61.300 -0.164 0.000 1.467 42 I CB 0.003 37.804 38.000 -0.331 0.000 1.087 42 I HN 0.094 nan 8.210 nan 0.000 0.467 43 K N 0.938 121.290 120.400 -0.081 0.000 2.063 43 K HA -0.029 4.292 4.320 0.000 0.000 0.204 43 K C 1.845 178.426 176.600 -0.032 0.000 1.039 43 K CA 0.930 57.183 56.287 -0.056 0.000 0.957 43 K CB 0.008 32.479 32.500 -0.049 0.000 0.764 43 K HN 0.234 nan 8.250 nan 0.000 0.447 44 E N 0.945 121.135 120.200 -0.018 0.000 2.265 44 E HA -0.181 4.170 4.350 0.000 0.000 0.196 44 E C 1.611 178.210 176.600 -0.002 0.000 0.996 44 E CA 0.936 57.333 56.400 -0.006 0.000 0.832 44 E CB 0.096 29.798 29.700 0.003 0.000 0.756 44 E HN 0.344 nan 8.360 nan 0.000 0.491 45 E N 0.230 120.428 120.200 -0.003 0.000 2.230 45 E HA 0.021 4.371 4.350 0.000 0.000 0.192 45 E C 1.280 177.870 176.600 -0.016 0.000 0.987 45 E CA 0.212 56.612 56.400 0.000 0.000 0.841 45 E CB 0.097 29.803 29.700 0.011 0.000 0.783 45 E HN 0.247 nan 8.360 nan 0.000 0.481 46 G N 1.377 110.160 108.800 -0.030 0.000 2.627 46 G HA2 -0.476 3.484 3.960 0.000 0.000 0.312 46 G HA3 -0.476 3.484 3.960 0.000 0.000 0.312 46 G C 0.970 175.850 174.900 -0.033 0.000 1.299 46 G CA 0.566 45.647 45.100 -0.031 0.000 0.989 46 G HN 0.315 nan 8.290 nan 0.000 0.547 47 S N 0.146 115.833 115.700 -0.022 0.000 2.462 47 S HA -0.097 4.373 4.470 0.000 0.000 0.243 47 S C 1.690 176.280 174.600 -0.016 0.000 1.003 47 S CA 1.999 60.188 58.200 -0.018 0.000 0.970 47 S CB -0.260 62.934 63.200 -0.010 0.000 0.762 47 S HN 0.543 nan 8.310 nan 0.000 0.510 48 R N 1.192 121.683 120.500 -0.014 0.000 3.585 48 R HA 0.303 4.643 4.340 0.000 0.000 0.324 48 R C -0.554 175.742 176.300 -0.008 0.000 1.372 48 R CA -0.100 55.996 56.100 -0.007 0.000 1.291 48 R CB 0.694 30.995 30.300 0.001 0.000 1.470 48 R HN 0.065 nan 8.270 nan 0.000 0.633 49 S N 0.829 116.511 115.700 -0.029 0.000 2.437 49 S HA 0.333 4.804 4.470 0.000 0.000 0.305 49 S C -1.815 172.759 174.600 -0.044 0.000 1.109 49 S CA -1.962 56.209 58.200 -0.049 0.000 1.099 49 S CB 1.248 64.370 63.200 -0.131 0.000 1.004 49 S HN 0.065 nan 8.310 nan 0.000 0.475 50 P HA 0.095 nan 4.420 nan 0.000 0.223 50 P C -0.068 177.243 177.300 0.019 0.000 1.151 50 P CA 0.405 63.535 63.100 0.050 0.000 0.787 50 P CB 0.020 31.797 31.700 0.129 0.000 0.788 51 A N 0.583 123.320 122.820 -0.139 0.000 2.520 51 A HA -0.009 4.311 4.320 0.000 0.000 0.245 51 A C 1.007 178.510 177.584 -0.134 0.000 1.072 51 A CA 0.528 52.395 52.037 -0.283 0.000 0.761 51 A CB -0.150 18.166 19.000 -1.141 0.000 1.004 51 A HN 0.028 nan 8.150 nan 0.000 0.499 52 D N 0.707 121.087 120.400 -0.033 0.000 2.388 52 D HA 0.226 4.866 4.640 0.000 0.000 0.208 52 D C -0.134 176.193 176.300 0.045 0.000 1.035 52 D CA 0.931 54.932 54.000 0.002 0.000 0.875 52 D CB 0.758 41.563 40.800 0.010 0.000 0.984 52 D HN 0.267 nan 8.370 nan 0.000 0.508 53 V N 0.713 120.674 119.914 0.079 0.000 3.120 53 V HA 0.306 4.426 4.120 0.000 0.000 0.303 53 V C -1.641 174.627 176.094 0.291 0.000 1.238 53 V CA -1.007 61.403 62.300 0.183 0.000 1.008 53 V CB 3.122 35.088 31.823 0.239 0.000 1.064 53 V HN -0.105 nan 8.190 nan 0.000 0.434 54 F N 4.230 124.266 119.950 0.143 0.000 2.434 54 F HA 0.508 5.034 4.527 -0.000 0.000 0.367 54 F C -0.910 175.032 175.800 0.237 0.000 1.093 54 F CA -1.245 56.856 58.000 0.169 0.000 1.085 54 F CB 0.812 39.860 39.000 0.080 0.000 1.322 54 F HN 0.565 nan 8.300 nan 0.000 0.452 55 Y N 4.952 125.180 120.300 -0.120 0.000 2.594 55 Y HA 0.320 4.870 4.550 0.000 0.000 0.344 55 Y C 0.321 175.920 175.900 -0.502 0.000 1.185 55 Y CA -0.314 57.670 58.100 -0.193 0.000 1.565 55 Y CB -0.208 38.262 38.460 0.017 0.000 1.415 55 Y HN 0.501 nan 8.280 nan 0.000 0.488 56 S N 3.736 118.902 115.700 -0.891 0.000 2.545 56 S HA 0.107 4.577 4.470 0.000 0.000 0.275 56 S C 1.193 175.440 174.600 -0.589 0.000 1.299 56 S CA -0.209 57.406 58.200 -0.975 0.000 1.048 56 S CB 0.555 63.147 63.200 -1.012 0.000 0.938 56 S HN 0.835 nan 8.310 nan 0.000 0.496 57 E N 3.579 123.531 120.200 -0.413 0.000 2.072 57 E HA -0.102 4.248 4.350 0.000 0.000 0.190 57 E C 0.589 177.055 176.600 -0.223 0.000 0.982 57 E CA 0.485 56.707 56.400 -0.296 0.000 0.803 57 E CB -0.174 29.413 29.700 -0.188 0.000 0.755 57 E HN 0.830 nan 8.360 nan 0.000 0.453 58 Q N -0.287 119.404 119.800 -0.182 0.000 2.297 58 Q HA 0.331 4.671 4.340 0.000 0.000 0.269 58 Q C 0.785 176.673 176.000 -0.187 0.000 1.051 58 Q CA -0.785 54.938 55.803 -0.132 0.000 0.869 58 Q CB 1.526 30.222 28.738 -0.069 0.000 1.346 58 Q HN -0.028 nan 8.270 nan 0.000 0.457 59 I N 0.252 120.708 120.570 -0.190 0.000 2.400 59 I HA -0.020 4.150 4.170 0.000 0.000 0.248 59 I C -0.836 175.114 176.117 -0.277 0.000 1.109 59 I CA -0.559 60.532 61.300 -0.348 0.000 1.425 59 I CB -2.149 35.657 38.000 -0.323 0.000 1.094 59 I HN 0.557 nan 8.210 nan 0.000 0.425 60 P HA -0.167 nan 4.420 nan 0.000 0.216 60 P C 1.671 178.943 177.300 -0.046 0.000 1.154 60 P CA 2.091 65.150 63.100 -0.068 0.000 0.865 60 P CB 0.037 31.721 31.700 -0.027 0.000 0.789 61 A N -1.409 121.407 122.820 -0.007 0.000 2.070 61 A HA -0.153 4.167 4.320 0.000 0.000 0.220 61 A C 2.139 179.794 177.584 0.119 0.000 1.159 61 A CA 1.343 53.437 52.037 0.095 0.000 0.656 61 A CB -1.489 17.663 19.000 0.253 0.000 0.800 61 A HN 0.162 nan 8.150 nan 0.000 0.453 62 L N -1.496 119.705 121.223 -0.037 0.000 2.162 62 L HA 0.009 4.349 4.340 0.000 0.000 0.205 62 L C 2.836 179.619 176.870 -0.145 0.000 1.086 62 L CA 0.788 55.526 54.840 -0.169 0.000 0.778 62 L CB -0.236 41.391 42.059 -0.719 0.000 0.928 62 L HN 0.376 nan 8.230 nan 0.000 0.446 63 A N -1.019 121.723 122.820 -0.130 0.000 2.168 63 A HA -0.089 4.231 4.320 0.000 0.000 0.215 63 A C 2.181 179.798 177.584 0.055 0.000 1.152 63 A CA 1.571 53.634 52.037 0.043 0.000 0.716 63 A CB -0.529 18.497 19.000 0.042 0.000 0.794 63 A HN 0.334 nan 8.150 nan 0.000 0.465 64 T N -0.006 114.560 114.554 0.021 0.000 2.894 64 T HA 0.071 4.422 4.350 0.000 0.000 0.258 64 T C 1.680 176.388 174.700 0.014 0.000 1.043 64 T CA 0.954 63.062 62.100 0.015 0.000 1.141 64 T CB -0.207 68.659 68.868 -0.004 0.000 0.873 64 T HN 0.371 nan 8.240 nan 0.000 0.449 65 L N 0.841 122.071 121.223 0.012 0.000 2.313 65 L HA 0.058 4.398 4.340 0.000 0.000 0.214 65 L C 2.733 179.637 176.870 0.057 0.000 1.119 65 L CA 0.571 55.415 54.840 0.006 0.000 0.809 65 L CB -0.387 41.659 42.059 -0.021 0.000 0.933 65 L HN 0.265 nan 8.230 nan 0.000 0.449 66 S N -0.033 115.733 115.700 0.111 0.000 2.387 66 S HA -0.094 4.376 4.470 0.000 0.000 0.226 66 S C 2.169 176.823 174.600 0.090 0.000 1.026 66 S CA 1.082 59.369 58.200 0.145 0.000 0.972 66 S CB 0.054 63.406 63.200 0.254 0.000 0.814 66 S HN 0.421 nan 8.310 nan 0.000 0.477 67 A N 1.506 124.370 122.820 0.073 0.000 1.858 67 A HA 0.166 4.486 4.320 0.000 0.000 0.216 67 A C 2.337 179.940 177.584 0.032 0.000 1.190 67 A CA 1.788 53.854 52.037 0.049 0.000 0.617 67 A CB -1.355 17.669 19.000 0.040 0.000 0.827 67 A HN 0.779 nan 8.150 nan 0.000 0.443 68 A N -1.048 121.786 122.820 0.023 0.000 2.248 68 A HA 0.080 4.400 4.320 0.000 0.000 0.210 68 A C 0.739 178.331 177.584 0.014 0.000 1.174 68 A CA 0.726 52.770 52.037 0.011 0.000 0.750 68 A CB -0.610 18.389 19.000 -0.001 0.000 0.780 68 A HN 0.582 nan 8.150 nan 0.000 0.478 69 N N -1.395 117.320 118.700 0.026 0.000 2.738 69 N HA -0.147 4.593 4.740 0.000 0.000 0.249 69 N C 0.177 175.699 175.510 0.020 0.000 1.047 69 N CA 1.029 54.095 53.050 0.027 0.000 0.707 69 N CB -1.488 37.010 38.487 0.019 0.000 0.937 69 N HN 0.589 nan 8.380 nan 0.000 0.545 70 L N -0.885 120.350 121.223 0.021 0.000 2.693 70 L HA 0.286 4.626 4.340 0.000 0.000 0.235 70 L C 0.872 177.755 176.870 0.022 0.000 1.127 70 L CA 0.182 55.026 54.840 0.006 0.000 0.914 70 L CB 0.212 42.259 42.059 -0.020 0.000 1.193 70 L HN 0.106 nan 8.230 nan 0.000 0.502 71 L N -0.127 121.128 121.223 0.054 0.000 2.375 71 L HA 0.383 4.723 4.340 0.000 0.000 0.268 71 L C -0.077 176.831 176.870 0.064 0.000 1.058 71 L CA -0.526 54.363 54.840 0.082 0.000 0.803 71 L CB 1.351 43.497 42.059 0.146 0.000 1.212 71 L HN -0.109 nan 8.230 nan 0.000 0.451 72 E N 3.347 123.589 120.200 0.069 0.000 2.156 72 E HA 0.320 4.670 4.350 0.000 0.000 0.279 72 E C -2.416 174.213 176.600 0.048 0.000 0.965 72 E CA -2.168 54.262 56.400 0.051 0.000 0.789 72 E CB 1.213 30.943 29.700 0.051 0.000 1.098 72 E HN 0.133 nan 8.360 nan 0.000 0.397 73 P HA 0.022 nan 4.420 nan 0.000 0.268 73 P C -0.651 176.657 177.300 0.012 0.000 1.204 73 P CA 0.206 63.311 63.100 0.008 0.000 0.768 73 P CB 0.636 32.334 31.700 -0.003 0.000 0.842 74 L N 4.637 125.860 121.223 0.000 0.000 2.352 74 L HA 0.497 4.838 4.340 0.000 0.000 0.269 74 L C -1.661 175.206 176.870 -0.005 0.000 1.034 74 L CA -2.441 52.404 54.840 0.008 0.000 0.806 74 L CB 0.991 43.057 42.059 0.012 0.000 1.244 74 L HN 0.280 nan 8.230 nan 0.000 0.447 75 P HA 0.034 nan 4.420 nan 0.000 0.268 75 P C 0.172 177.467 177.300 -0.009 0.000 1.205 75 P CA -0.261 62.840 63.100 0.002 0.000 0.771 75 P CB 1.196 32.905 31.700 0.015 0.000 0.858 76 A N 3.211 126.022 122.820 -0.014 0.000 2.032 76 A HA -0.218 4.103 4.320 0.000 0.000 0.221 76 A C 2.212 179.787 177.584 -0.015 0.000 1.165 76 A CA 2.276 54.300 52.037 -0.022 0.000 0.645 76 A CB -1.346 17.643 19.000 -0.020 0.000 0.807 76 A HN 0.703 nan 8.150 nan 0.000 0.453 77 S N -1.413 114.286 115.700 -0.003 0.000 2.362 77 S HA -0.127 4.343 4.470 0.000 0.000 0.221 77 S C 1.877 176.481 174.600 0.006 0.000 1.032 77 S CA 1.610 59.813 58.200 0.005 0.000 0.973 77 S CB -1.210 61.997 63.200 0.012 0.000 0.849 77 S HN 0.444 nan 8.310 nan 0.000 0.465 78 T N 3.096 117.655 114.554 0.008 0.000 2.699 78 T HA -0.013 4.338 4.350 0.000 0.000 0.268 78 T C 1.714 176.414 174.700 -0.001 0.000 1.036 78 T CA 1.845 63.950 62.100 0.009 0.000 1.147 78 T CB -0.578 68.299 68.868 0.014 0.000 0.862 78 T HN 0.429 nan 8.240 nan 0.000 0.446 79 I N 1.119 121.680 120.570 -0.016 0.000 2.353 79 I HA -0.069 4.101 4.170 0.000 0.000 0.248 79 I C 2.209 178.310 176.117 -0.026 0.000 1.119 79 I CA 0.895 62.175 61.300 -0.033 0.000 1.417 79 I CB -0.409 37.548 38.000 -0.072 0.000 1.078 79 I HN 0.182 nan 8.210 nan 0.000 0.421 80 N N 1.206 119.895 118.700 -0.019 0.000 2.626 80 N HA -0.150 4.590 4.740 0.000 0.000 0.193 80 N C 1.335 176.849 175.510 0.007 0.000 1.213 80 N CA 0.720 53.763 53.050 -0.010 0.000 0.914 80 N CB -0.004 38.479 38.487 -0.005 0.000 0.994 80 N HN 0.343 nan 8.380 nan 0.000 0.447 81 E N -2.065 118.141 120.200 0.010 0.000 2.452 81 E HA 0.050 4.401 4.350 0.000 0.000 0.197 81 E C 0.700 177.313 176.600 0.020 0.000 1.022 81 E CA 0.843 57.259 56.400 0.026 0.000 0.890 81 E CB 0.486 30.201 29.700 0.025 0.000 0.918 81 E HN 0.517 nan 8.360 nan 0.000 0.496 82 T N -2.203 112.358 114.554 0.011 0.000 3.004 82 T HA 0.144 4.494 4.350 0.000 0.000 0.266 82 T C 0.811 175.513 174.700 0.003 0.000 0.986 82 T CA -0.552 61.558 62.100 0.017 0.000 0.902 82 T CB 0.167 69.055 68.868 0.034 0.000 1.118 82 T HN -0.110 nan 8.240 nan 0.000 0.522 83 R N 1.495 121.987 120.500 -0.012 0.000 2.481 83 R HA 0.354 4.694 4.340 0.000 0.000 0.291 83 R C 0.094 176.382 176.300 -0.020 0.000 0.934 83 R CA 1.186 57.270 56.100 -0.027 0.000 1.116 83 R CB -0.452 29.831 30.300 -0.028 0.000 0.895 83 R HN 0.555 nan 8.270 nan 0.000 0.410 84 G N 2.781 111.566 108.800 -0.025 0.000 2.600 84 G HA2 0.260 4.220 3.960 0.000 0.000 0.293 84 G HA3 0.260 4.220 3.960 0.000 0.000 0.293 84 G C -1.635 173.254 174.900 -0.017 0.000 1.408 84 G CA -0.863 44.228 45.100 -0.014 0.000 0.782 84 G HN 0.407 nan 8.290 nan 0.000 0.482 85 K N 0.336 120.732 120.400 -0.006 0.000 2.273 85 K HA 0.538 4.859 4.320 0.000 0.000 0.287 85 K C 0.878 177.481 176.600 0.006 0.000 1.089 85 K CA 1.027 57.311 56.287 -0.005 0.000 0.909 85 K CB 0.855 33.355 32.500 -0.000 0.000 1.123 85 K HN 1.535 nan 8.250 nan 0.000 0.473 86 G N 1.287 110.083 108.800 -0.007 0.000 2.184 86 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 86 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 86 G C -0.227 174.647 174.900 -0.044 0.000 0.995 86 G CA -0.265 44.838 45.100 0.006 0.000 0.651 86 G HN 0.405 nan 8.290 nan 0.000 0.511 87 V N 1.866 121.720 119.914 -0.100 0.000 2.439 87 V HA 0.470 4.591 4.120 0.000 0.000 0.282 87 V C -1.523 174.427 176.094 -0.240 0.000 1.039 87 V CA -1.584 60.558 62.300 -0.263 0.000 0.913 87 V CB 1.394 33.134 31.823 -0.138 0.000 0.983 87 V HN 0.117 nan 8.190 nan 0.000 0.460 88 P HA 0.009 nan 4.420 nan 0.000 0.256 88 P C -0.780 176.500 177.300 -0.034 0.000 1.173 88 P CA 0.440 63.511 63.100 -0.049 0.000 0.768 88 P CB 0.157 31.896 31.700 0.065 0.000 0.758 89 V N 3.839 123.682 119.914 -0.119 0.000 2.378 89 V HA 0.481 4.601 4.120 0.000 0.000 0.288 89 V C 0.493 176.286 176.094 -0.502 0.000 1.016 89 V CA -1.074 61.044 62.300 -0.304 0.000 0.840 89 V CB 1.309 33.021 31.823 -0.186 0.000 0.994 89 V HN 0.613 nan 8.190 nan 0.000 0.431 90 A N 3.993 126.170 122.820 -1.072 0.000 2.492 90 A HA 0.580 4.900 4.320 0.000 0.000 0.254 90 A C 1.515 178.810 177.584 -0.481 0.000 1.091 90 A CA 0.495 51.844 52.037 -1.146 0.000 0.768 90 A CB 0.476 18.353 19.000 -1.871 0.000 1.028 90 A HN 1.305 nan 8.150 nan 0.000 0.498 91 A N 3.343 126.019 122.820 -0.239 0.000 1.851 91 A HA -0.158 4.162 4.320 0.000 0.000 0.216 91 A C 1.813 179.316 177.584 -0.135 0.000 1.195 91 A CA 1.908 53.865 52.037 -0.133 0.000 0.622 91 A CB -0.453 18.518 19.000 -0.049 0.000 0.831 91 A HN 0.832 nan 8.150 nan 0.000 0.444 92 K N -0.268 120.062 120.400 -0.117 0.000 2.555 92 K HA 0.044 4.364 4.320 0.000 0.000 0.193 92 K C -0.296 176.228 176.600 -0.127 0.000 1.032 92 K CA 0.591 56.826 56.287 -0.087 0.000 1.004 92 K CB -0.075 32.405 32.500 -0.033 0.000 0.804 92 K HN 0.523 nan 8.250 nan 0.000 0.496 93 K N 0.448 120.711 120.400 -0.229 0.000 3.071 93 K HA -0.229 4.091 4.320 0.000 0.000 0.265 93 K C -0.627 175.858 176.600 -0.192 0.000 1.060 93 K CA 1.121 57.260 56.287 -0.246 0.000 0.767 93 K CB -1.549 30.863 32.500 -0.147 0.000 1.241 93 K HN 0.359 nan 8.250 nan 0.000 0.486 94 D N 0.058 120.331 120.400 -0.212 0.000 2.162 94 D HA -0.045 4.595 4.640 0.000 0.000 0.205 94 D C 1.278 177.621 176.300 0.072 0.000 0.964 94 D CA 1.301 55.286 54.000 -0.025 0.000 0.847 94 D CB -0.038 40.827 40.800 0.108 0.000 0.988 94 D HN 0.525 nan 8.370 nan 0.000 0.480 95 W N 0.082 121.399 121.300 0.029 0.000 3.075 95 W HA 0.762 5.423 4.660 0.000 0.000 0.334 95 W C -0.852 175.674 176.519 0.011 0.000 1.288 95 W CA -1.257 56.107 57.345 0.033 0.000 1.095 95 W CB 0.406 29.893 29.460 0.045 0.000 1.564 95 W HN -0.260 nan 8.180 nan 0.000 0.629 96 V N 0.794 120.978 119.914 0.451 0.000 2.851 96 V HA 0.664 4.784 4.120 0.000 0.000 0.307 96 V C -0.500 175.823 176.094 0.382 0.000 1.129 96 V CA -0.733 61.727 62.300 0.267 0.000 0.932 96 V CB 1.282 33.171 31.823 0.110 0.000 1.024 96 V HN 0.946 nan 8.190 nan 0.000 0.426 97 A N 5.452 128.461 122.820 0.315 0.000 2.371 97 A HA 0.702 5.022 4.320 0.000 0.000 0.257 97 A C 0.272 177.945 177.584 0.148 0.000 1.089 97 A CA -0.010 52.163 52.037 0.227 0.000 0.794 97 A CB 0.710 19.784 19.000 0.122 0.000 1.029 97 A HN 1.023 nan 8.150 nan 0.000 0.488 98 L N 0.842 122.148 121.223 0.138 0.000 2.641 98 L HA 0.209 4.550 4.340 0.000 0.000 0.207 98 L C 0.948 177.890 176.870 0.121 0.000 1.049 98 L CA 0.837 55.744 54.840 0.112 0.000 0.866 98 L CB 0.015 42.142 42.059 0.114 0.000 1.264 98 L HN 0.841 nan 8.230 nan 0.000 0.483 99 S N -1.299 114.479 115.700 0.129 0.000 2.776 99 S HA 0.856 5.327 4.470 0.000 0.000 0.292 99 S C -0.555 174.094 174.600 0.081 0.000 1.187 99 S CA -0.268 57.998 58.200 0.111 0.000 0.834 99 S CB 1.924 65.151 63.200 0.045 0.000 1.199 99 S HN 0.101 nan 8.310 nan 0.000 0.514 100 G N -0.409 108.376 108.800 -0.024 0.000 2.690 100 G HA2 0.668 4.628 3.960 0.000 0.000 0.293 100 G HA3 0.668 4.628 3.960 0.000 0.000 0.293 100 G C -1.981 172.861 174.900 -0.097 0.000 1.399 100 G CA -0.947 43.995 45.100 -0.262 0.000 0.890 100 G HN 0.594 nan 8.290 nan 0.000 0.485 101 R N 0.100 120.517 120.500 -0.137 0.000 2.534 101 R HA 0.686 5.026 4.340 0.000 0.000 0.301 101 R C -0.134 176.164 176.300 -0.002 0.000 0.961 101 R CA -0.557 55.571 56.100 0.045 0.000 0.871 101 R CB 2.018 32.377 30.300 0.099 0.000 1.170 101 R HN 0.537 nan 8.270 nan 0.000 0.446 102 S N 1.740 117.485 115.700 0.074 0.000 2.525 102 S HA 0.404 4.874 4.470 0.000 0.000 0.290 102 S C -0.309 174.295 174.600 0.006 0.000 1.152 102 S CA -0.796 57.409 58.200 0.007 0.000 1.072 102 S CB 0.636 63.870 63.200 0.055 0.000 1.027 102 S HN 0.358 nan 8.310 nan 0.000 0.500 103 R N 2.686 123.155 120.500 -0.051 0.000 2.316 103 R HA 0.351 4.691 4.340 0.000 0.000 0.314 103 R C -0.118 176.060 176.300 -0.203 0.000 1.069 103 R CA -0.070 55.982 56.100 -0.080 0.000 0.959 103 R CB 0.483 30.751 30.300 -0.054 0.000 0.987 103 R HN 0.601 nan 8.270 nan 0.000 0.446 104 V N 0.192 119.954 119.914 -0.253 0.000 3.126 104 V HA 0.639 4.759 4.120 0.000 0.000 0.314 104 V C -0.407 175.524 176.094 -0.272 0.000 1.138 104 V CA -0.926 61.116 62.300 -0.430 0.000 1.034 104 V CB 2.550 33.991 31.823 -0.636 0.000 1.075 104 V HN 0.260 nan 8.190 nan 0.000 0.442 105 V N 2.079 121.825 119.914 -0.280 0.000 2.305 105 V HA 0.366 4.486 4.120 0.000 0.000 0.275 105 V C 0.028 176.055 176.094 -0.111 0.000 1.020 105 V CA -0.445 61.732 62.300 -0.206 0.000 0.811 105 V CB 1.251 32.942 31.823 -0.219 0.000 1.031 105 V HN 0.847 nan 8.190 nan 0.000 0.439 106 V N 7.938 127.794 119.914 -0.097 0.000 2.555 106 V HA 0.440 4.560 4.120 0.000 0.000 0.286 106 V C -0.285 175.878 176.094 0.115 0.000 1.044 106 V CA 0.244 62.516 62.300 -0.046 0.000 1.026 106 V CB 0.773 32.539 31.823 -0.095 0.000 0.981 106 V HN 0.783 nan 8.190 nan 0.000 0.480 107 Y N 3.568 123.820 120.300 -0.080 0.000 2.753 107 Y HA 0.772 5.322 4.550 0.001 0.000 0.324 107 Y C -0.559 175.375 175.900 0.057 0.000 1.147 107 Y CA -2.382 55.733 58.100 0.024 0.000 1.173 107 Y CB 0.743 39.243 38.460 0.066 0.000 1.361 107 Y HN 0.488 nan 8.280 nan 0.000 0.545 108 D N 0.149 120.580 120.400 0.052 0.000 2.344 108 D HA 0.190 4.830 4.640 0.000 0.000 0.239 108 D C 0.713 177.008 176.300 -0.010 0.000 1.064 108 D CA -0.140 53.853 54.000 -0.013 0.000 0.829 108 D CB 1.828 42.675 40.800 0.079 0.000 1.129 108 D HN 0.784 nan 8.370 nan 0.000 0.506 109 T N 1.401 115.900 114.554 -0.093 0.000 3.051 109 T HA -0.076 4.274 4.350 0.000 0.000 0.269 109 T C 1.467 176.200 174.700 0.055 0.000 1.127 109 T CA 0.821 62.919 62.100 -0.004 0.000 1.107 109 T CB 0.096 68.957 68.868 -0.013 0.000 0.898 109 T HN 0.358 nan 8.240 nan 0.000 0.517 110 R N 0.741 121.268 120.500 0.044 0.000 2.105 110 R HA 0.224 4.564 4.340 0.000 0.000 0.214 110 R C 2.430 178.756 176.300 0.043 0.000 1.091 110 R CA 0.440 56.557 56.100 0.028 0.000 1.007 110 R CB -0.004 30.288 30.300 -0.013 0.000 0.912 110 R HN 0.237 nan 8.270 nan 0.000 0.450 111 K N 0.440 120.877 120.400 0.062 0.000 2.137 111 K HA 0.176 4.496 4.320 0.000 0.000 0.202 111 K C 0.964 177.622 176.600 0.097 0.000 1.052 111 K CA 0.786 57.114 56.287 0.068 0.000 0.961 111 K CB 0.268 32.813 32.500 0.076 0.000 0.741 111 K HN 0.100 nan 8.250 nan 0.000 0.452 112 L N -0.071 121.251 121.223 0.165 0.000 2.341 112 L HA 0.288 4.628 4.340 0.000 0.000 0.254 112 L C -0.583 176.460 176.870 0.288 0.000 1.040 112 L CA -0.933 54.034 54.840 0.212 0.000 0.837 112 L CB 2.284 44.509 42.059 0.277 0.000 1.425 112 L HN -0.062 nan 8.230 nan 0.000 0.414 113 S N -2.051 113.788 115.700 0.231 0.000 2.542 113 S HA 0.273 4.743 4.470 0.000 0.000 0.293 113 S C 0.341 174.989 174.600 0.080 0.000 1.089 113 S CA -0.704 57.627 58.200 0.218 0.000 0.961 113 S CB 1.923 65.204 63.200 0.136 0.000 1.062 113 S HN 0.768 nan 8.310 nan 0.000 0.483 114 E N 1.462 121.643 120.200 -0.032 0.000 2.273 114 E HA -0.239 4.111 4.350 0.000 0.000 0.198 114 E C 1.651 178.214 176.600 -0.062 0.000 1.002 114 E CA 1.276 57.538 56.400 -0.231 0.000 0.828 114 E CB -0.066 29.526 29.700 -0.180 0.000 0.747 114 E HN 0.732 nan 8.360 nan 0.000 0.491 115 K N 0.170 120.577 120.400 0.011 0.000 2.148 115 K HA -0.158 4.162 4.320 0.000 0.000 0.204 115 K C 1.348 177.973 176.600 0.042 0.000 1.050 115 K CA 1.599 57.904 56.287 0.029 0.000 0.942 115 K CB 0.147 32.672 32.500 0.041 0.000 0.724 115 K HN 0.203 nan 8.250 nan 0.000 0.446 116 D N 0.831 121.268 120.400 0.062 0.000 2.120 116 D HA -0.061 4.579 4.640 0.000 0.000 0.202 116 D C 0.837 177.236 176.300 0.165 0.000 0.972 116 D CA 0.402 54.465 54.000 0.104 0.000 0.837 116 D CB -0.079 40.795 40.800 0.123 0.000 0.989 116 D HN 0.162 nan 8.370 nan 0.000 0.469 117 L N 2.095 123.411 121.223 0.155 0.000 2.558 117 L HA -0.085 4.255 4.340 0.000 0.000 0.301 117 L C 1.078 177.991 176.870 0.072 0.000 1.267 117 L CA 0.237 55.180 54.840 0.172 0.000 0.854 117 L CB 0.172 42.242 42.059 0.018 0.000 1.103 117 L HN -0.025 nan 8.230 nan 0.000 0.522 118 E N 1.795 121.965 120.200 -0.050 0.000 2.392 118 E HA 0.041 4.391 4.350 0.000 0.000 0.256 118 E C 0.166 176.728 176.600 -0.063 0.000 1.145 118 E CA -0.022 56.281 56.400 -0.163 0.000 0.929 118 E CB 0.554 29.925 29.700 -0.549 0.000 0.998 118 E HN 0.368 nan 8.360 nan 0.000 0.442 119 K N -0.012 120.361 120.400 -0.046 0.000 2.387 119 K HA 0.102 4.422 4.320 0.000 0.000 0.198 119 K C 0.129 176.733 176.600 0.007 0.000 1.022 119 K CA 0.064 56.356 56.287 0.008 0.000 1.128 119 K CB 0.509 33.011 32.500 0.004 0.000 0.853 119 K HN 0.253 nan 8.250 nan 0.000 0.523 120 S N -0.547 115.129 115.700 -0.040 0.000 2.543 120 S HA 0.070 4.540 4.470 0.000 0.000 0.273 120 S C 0.235 174.817 174.600 -0.030 0.000 1.152 120 S CA -0.745 57.433 58.200 -0.038 0.000 0.910 120 S CB 1.765 64.932 63.200 -0.054 0.000 1.105 120 S HN -0.083 nan 8.310 nan 0.000 0.465 121 V N 6.005 125.933 119.914 0.023 0.000 3.026 121 V HA 0.037 4.157 4.120 0.000 0.000 0.265 121 V C 1.375 177.655 176.094 0.310 0.000 1.121 121 V CA 1.797 64.224 62.300 0.212 0.000 1.142 121 V CB -0.758 31.107 31.823 0.070 0.000 0.730 121 V HN 0.808 nan 8.190 nan 0.000 0.503 122 L N 0.035 121.274 121.223 0.027 0.000 2.554 122 L HA 0.116 4.456 4.340 0.000 0.000 0.226 122 L C 1.471 178.471 176.870 0.217 0.000 1.137 122 L CA 0.411 55.317 54.840 0.109 0.000 0.863 122 L CB -0.448 41.558 42.059 -0.087 0.000 0.985 122 L HN 0.341 nan 8.230 nan 0.000 0.451 123 N N -1.070 117.635 118.700 0.008 0.000 2.268 123 N HA 0.003 4.744 4.740 0.000 0.000 0.204 123 N C 0.760 176.149 175.510 -0.202 0.000 1.124 123 N CA 0.296 53.300 53.050 -0.077 0.000 0.838 123 N CB 0.369 38.766 38.487 -0.149 0.000 0.994 123 N HN 0.299 nan 8.380 nan 0.000 0.489 124 Y N 0.391 120.711 120.300 0.033 0.000 2.482 124 Y HA 0.279 4.830 4.550 0.001 0.000 0.270 124 Y C 1.549 177.462 175.900 0.022 0.000 1.152 124 Y CA -0.298 57.705 58.100 -0.162 0.000 1.292 124 Y CB 0.361 38.681 38.460 -0.233 0.000 1.070 124 Y HN -0.006 nan 8.280 nan 0.000 0.528 125 A N 0.245 123.172 122.820 0.179 0.000 2.842 125 A HA 0.371 4.691 4.320 0.000 0.000 0.298 125 A C 0.526 178.315 177.584 0.342 0.000 1.293 125 A CA 0.029 52.134 52.037 0.113 0.000 0.959 125 A CB -1.006 17.941 19.000 -0.089 0.000 1.119 125 A HN 0.181 nan 8.150 nan 0.000 0.564 126 T N -4.921 109.917 114.554 0.474 0.000 2.926 126 T HA 0.562 4.912 4.350 0.000 0.000 0.289 126 T C -2.349 172.461 174.700 0.184 0.000 1.054 126 T CA -1.854 60.495 62.100 0.414 0.000 1.015 126 T CB 1.559 70.572 68.868 0.242 0.000 1.167 126 T HN -0.112 nan 8.240 nan 0.000 0.526 127 P HA -0.052 nan 4.420 nan 0.000 0.219 127 P C 1.373 178.558 177.300 -0.191 0.000 1.146 127 P CA 0.878 63.746 63.100 -0.386 0.000 0.808 127 P CB 0.108 31.677 31.700 -0.218 0.000 0.779 128 K N -1.461 118.914 120.400 -0.042 0.000 2.209 128 K HA -0.141 4.179 4.320 0.000 0.000 0.204 128 K C 0.337 176.799 176.600 -0.230 0.000 1.048 128 K CA 1.069 57.298 56.287 -0.097 0.000 0.940 128 K CB -0.237 32.256 32.500 -0.011 0.000 0.729 128 K HN 0.185 nan 8.250 nan 0.000 0.451 129 W N 1.928 123.236 121.300 0.014 0.000 2.764 129 W HA 0.218 4.879 4.660 0.000 0.000 0.427 129 W C -0.394 176.167 176.519 0.070 0.000 0.896 129 W CA -0.851 56.547 57.345 0.089 0.000 2.307 129 W CB 0.436 30.026 29.460 0.217 0.000 1.192 129 W HN -0.200 nan 8.180 nan 0.000 0.731 130 K N 2.003 122.439 120.400 0.060 0.000 2.402 130 K HA -0.008 4.312 4.320 0.000 0.000 0.285 130 K C 0.698 177.343 176.600 0.075 0.000 1.054 130 K CA 0.625 56.938 56.287 0.043 0.000 1.001 130 K CB -0.287 32.157 32.500 -0.093 0.000 0.946 130 K HN 0.175 nan 8.250 nan 0.000 0.473 131 N N 3.682 122.461 118.700 0.131 0.000 2.754 131 N HA -0.218 4.522 4.740 0.000 0.000 0.248 131 N C -0.441 175.149 175.510 0.134 0.000 1.093 131 N CA 1.050 54.163 53.050 0.106 0.000 0.699 131 N CB -0.722 37.795 38.487 0.050 0.000 1.016 131 N HN 0.736 nan 8.380 nan 0.000 0.552 132 R N -0.916 119.735 120.500 0.251 0.000 2.544 132 R HA 0.320 4.660 4.340 0.000 0.000 0.303 132 R C -0.005 176.657 176.300 0.603 0.000 0.939 132 R CA -0.212 56.087 56.100 0.332 0.000 1.102 132 R CB 0.974 31.343 30.300 0.116 0.000 1.440 132 R HN 0.158 nan 8.270 nan 0.000 0.532 133 I N 0.098 120.961 120.570 0.489 0.000 2.647 133 I HA 0.579 4.749 4.170 0.000 0.000 0.295 133 I C -0.636 175.580 176.117 0.164 0.000 1.078 133 I CA -0.768 60.689 61.300 0.261 0.000 1.048 133 I CB 2.042 40.097 38.000 0.092 0.000 1.239 133 I HN 0.042 nan 8.210 nan 0.000 0.421 134 G N 5.225 114.092 108.800 0.112 0.000 2.511 134 G HA2 0.718 4.678 3.960 0.000 0.000 0.318 134 G HA3 0.718 4.678 3.960 0.000 0.000 0.318 134 G C -1.875 173.062 174.900 0.061 0.000 1.210 134 G CA -0.504 44.662 45.100 0.111 0.000 0.969 134 G HN 0.780 nan 8.290 nan 0.000 0.484 135 Y N -2.823 117.376 120.300 -0.168 0.000 2.677 135 Y HA 0.625 5.176 4.550 0.000 0.000 0.334 135 Y C -1.272 174.368 175.900 -0.432 0.000 1.196 135 Y CA -1.567 56.309 58.100 -0.373 0.000 1.059 135 Y CB 1.409 39.493 38.460 -0.627 0.000 1.315 135 Y HN 0.421 nan 8.280 nan 0.000 0.455 136 V N 2.810 122.455 119.914 -0.447 0.000 2.276 136 V HA 0.308 4.429 4.120 0.000 0.000 0.268 136 V C -1.970 173.868 176.094 -0.426 0.000 1.032 136 V CA -1.541 60.547 62.300 -0.353 0.000 0.810 136 V CB 1.202 32.924 31.823 -0.168 0.000 1.060 136 V HN 0.757 nan 8.190 nan 0.000 0.446 137 P HA -0.029 nan 4.420 nan 0.000 0.259 137 P C 0.826 178.193 177.300 0.111 0.000 1.307 137 P CA 0.843 63.925 63.100 -0.030 0.000 0.768 137 P CB -0.089 31.682 31.700 0.118 0.000 1.199 138 T N -5.379 109.199 114.554 0.040 0.000 3.087 138 T HA 0.136 4.487 4.350 0.000 0.000 0.283 138 T C 0.555 175.292 174.700 0.062 0.000 0.956 138 T CA -0.224 61.908 62.100 0.054 0.000 0.894 138 T CB -0.439 68.433 68.868 0.006 0.000 1.160 138 T HN 0.128 nan 8.240 nan 0.000 0.532 139 S N 0.373 116.125 115.700 0.087 0.000 2.554 139 S HA 0.609 5.079 4.470 0.000 0.000 0.278 139 S C 1.622 176.300 174.600 0.130 0.000 1.242 139 S CA -0.160 58.091 58.200 0.084 0.000 1.051 139 S CB 1.290 64.526 63.200 0.059 0.000 0.986 139 S HN 0.307 nan 8.310 nan 0.000 0.502 140 G N 1.422 110.276 108.800 0.089 0.000 2.501 140 G HA2 0.009 3.969 3.960 0.000 0.000 0.220 140 G HA3 0.009 3.969 3.960 0.000 0.000 0.220 140 G C 1.264 176.217 174.900 0.089 0.000 1.114 140 G CA 0.621 45.769 45.100 0.080 0.000 0.757 140 G HN 1.044 nan 8.290 nan 0.000 0.559 141 A N 0.258 123.146 122.820 0.114 0.000 1.935 141 A HA 0.241 4.562 4.320 0.000 0.000 0.214 141 A C 2.027 179.704 177.584 0.154 0.000 1.178 141 A CA 1.020 53.124 52.037 0.112 0.000 0.640 141 A CB -0.404 18.664 19.000 0.113 0.000 0.825 141 A HN 0.331 nan 8.150 nan 0.000 0.447 142 F N 0.189 120.169 119.950 0.050 0.000 2.269 142 F HA -0.091 4.436 4.527 0.000 0.000 0.301 142 F C 1.697 177.546 175.800 0.081 0.000 1.082 142 F CA 1.248 59.299 58.000 0.086 0.000 1.360 142 F CB -0.155 38.901 39.000 0.093 0.000 1.041 142 F HN 0.206 nan 8.300 nan 0.000 0.512 143 L N 0.302 121.574 121.223 0.082 0.000 2.109 143 L HA -0.083 4.257 4.340 0.000 0.000 0.207 143 L C 2.093 178.923 176.870 -0.067 0.000 1.086 143 L CA 1.667 56.496 54.840 -0.020 0.000 0.760 143 L CB -0.721 41.362 42.059 0.040 0.000 0.910 143 L HN -0.034 nan 8.230 nan 0.000 0.437 144 E N -0.778 119.403 120.200 -0.032 0.000 2.427 144 E HA -0.188 4.162 4.350 0.000 0.000 0.196 144 E C 1.905 178.452 176.600 -0.089 0.000 1.028 144 E CA 0.433 56.807 56.400 -0.044 0.000 0.864 144 E CB 0.004 29.697 29.700 -0.013 0.000 0.813 144 E HN 0.552 nan 8.360 nan 0.000 0.514 145 Q N 0.863 120.589 119.800 -0.125 0.000 2.083 145 Q HA -0.007 4.334 4.340 0.000 0.000 0.198 145 Q C 2.001 177.830 176.000 -0.284 0.000 0.969 145 Q CA 1.025 56.710 55.803 -0.196 0.000 0.838 145 Q CB -0.089 28.545 28.738 -0.174 0.000 0.900 145 Q HN 0.283 nan 8.270 nan 0.000 0.436 146 I N -0.685 119.720 120.570 -0.275 0.000 2.233 146 I HA -0.211 3.959 4.170 0.000 0.000 0.243 146 I C 2.039 178.041 176.117 -0.191 0.000 1.093 146 I CA 0.673 61.825 61.300 -0.245 0.000 1.380 146 I CB -0.319 37.543 38.000 -0.231 0.000 1.067 146 I HN 0.036 nan 8.210 nan 0.000 0.413 147 V N 1.388 121.214 119.914 -0.146 0.000 2.252 147 V HA -0.367 3.753 4.120 0.000 0.000 0.249 147 V C 2.785 178.824 176.094 -0.091 0.000 1.056 147 V CA 2.291 64.535 62.300 -0.095 0.000 1.022 147 V CB -1.170 30.619 31.823 -0.057 0.000 0.641 147 V HN 0.522 nan 8.190 nan 0.000 0.445 148 A N -0.212 122.543 122.820 -0.108 0.000 1.877 148 A HA -0.183 4.137 4.320 0.000 0.000 0.216 148 A C 2.178 179.680 177.584 -0.137 0.000 1.186 148 A CA 2.081 54.054 52.037 -0.106 0.000 0.620 148 A CB -0.601 18.331 19.000 -0.112 0.000 0.822 148 A HN 0.528 nan 8.150 nan 0.000 0.443 149 I N -0.295 120.152 120.570 -0.206 0.000 2.208 149 I HA -0.225 3.945 4.170 0.000 0.000 0.245 149 I C 2.292 178.319 176.117 -0.150 0.000 1.097 149 I CA 1.166 62.325 61.300 -0.235 0.000 1.363 149 I CB -0.390 37.390 38.000 -0.367 0.000 1.051 149 I HN 0.153 nan 8.210 nan 0.000 0.413 150 V N 0.956 120.798 119.914 -0.120 0.000 2.407 150 V HA -0.265 3.855 4.120 0.000 0.000 0.248 150 V C 2.282 178.357 176.094 -0.031 0.000 1.055 150 V CA 1.809 64.073 62.300 -0.060 0.000 1.049 150 V CB -0.675 31.126 31.823 -0.038 0.000 0.662 150 V HN 0.415 nan 8.190 nan 0.000 0.455 151 K N -0.449 119.929 120.400 -0.038 0.000 2.366 151 K HA 0.073 4.393 4.320 0.000 0.000 0.198 151 K C 1.786 178.366 176.600 -0.033 0.000 1.044 151 K CA 0.886 57.160 56.287 -0.023 0.000 0.973 151 K CB 0.006 32.494 32.500 -0.019 0.000 0.767 151 K HN 0.405 nan 8.250 nan 0.000 0.475 152 L N -0.174 121.017 121.223 -0.054 0.000 2.500 152 L HA 0.068 4.409 4.340 0.000 0.000 0.219 152 L C 1.627 178.463 176.870 -0.056 0.000 1.057 152 L CA 0.353 55.160 54.840 -0.055 0.000 0.854 152 L CB 0.226 42.242 42.059 -0.073 0.000 1.078 152 L HN -0.092 nan 8.230 nan 0.000 0.480 153 K N 0.111 120.470 120.400 -0.068 0.000 2.412 153 K HA 0.426 4.747 4.320 0.000 0.000 0.202 153 K C 0.630 177.205 176.600 -0.041 0.000 1.102 153 K CA 0.734 56.984 56.287 -0.061 0.000 1.027 153 K CB 1.526 33.972 32.500 -0.090 0.000 0.931 153 K HN 0.202 nan 8.250 nan 0.000 0.557 154 G N 1.902 110.682 108.800 -0.033 0.000 2.661 154 G HA2 -0.240 3.720 3.960 0.000 0.000 0.685 154 G HA3 -0.240 3.720 3.960 0.000 0.000 0.685 154 G C 0.438 175.339 174.900 0.002 0.000 1.298 154 G CA 0.009 45.105 45.100 -0.007 0.000 0.855 154 G HN 0.101 nan 8.290 nan 0.000 0.560 155 E N -0.010 120.215 120.200 0.042 0.000 2.077 155 E HA -0.012 4.338 4.350 0.000 0.000 0.193 155 E C 2.738 179.353 176.600 0.026 0.000 0.989 155 E CA 2.045 58.484 56.400 0.066 0.000 0.800 155 E CB -0.285 29.505 29.700 0.150 0.000 0.746 155 E HN 1.165 nan 8.360 nan 0.000 0.452 156 A N 1.724 124.557 122.820 0.021 0.000 1.842 156 A HA -0.209 4.111 4.320 0.000 0.000 0.217 156 A C 2.543 180.132 177.584 0.009 0.000 1.206 156 A CA 2.450 54.495 52.037 0.014 0.000 0.630 156 A CB -1.384 17.622 19.000 0.010 0.000 0.839 156 A HN 0.459 nan 8.150 nan 0.000 0.447 157 A N -0.737 122.081 122.820 -0.003 0.000 2.084 157 A HA 0.077 4.397 4.320 0.000 0.000 0.221 157 A C 2.377 179.962 177.584 0.000 0.000 1.161 157 A CA 2.392 54.424 52.037 -0.008 0.000 0.653 157 A CB -0.895 18.080 19.000 -0.042 0.000 0.802 157 A HN 1.168 nan 8.150 nan 0.000 0.457 158 A N -0.617 122.192 122.820 -0.017 0.000 1.855 158 A HA 0.082 4.402 4.320 0.000 0.000 0.213 158 A C 2.076 179.691 177.584 0.052 0.000 1.195 158 A CA 1.298 53.328 52.037 -0.012 0.000 0.610 158 A CB -0.539 18.415 19.000 -0.076 0.000 0.837 158 A HN 0.489 nan 8.150 nan 0.000 0.444 159 L N 0.036 121.268 121.223 0.015 0.000 2.131 159 L HA -0.138 4.203 4.340 0.000 0.000 0.210 159 L C 2.169 179.049 176.870 0.018 0.000 1.092 159 L CA 2.468 57.312 54.840 0.008 0.000 0.759 159 L CB -0.764 41.296 42.059 0.002 0.000 0.903 159 L HN 0.552 nan 8.230 nan 0.000 0.435 160 K N -1.277 119.147 120.400 0.040 0.000 2.062 160 K HA -0.245 4.075 4.320 0.000 0.000 0.205 160 K C 2.078 178.715 176.600 0.062 0.000 1.051 160 K CA 1.522 57.830 56.287 0.035 0.000 0.941 160 K CB -0.385 32.142 32.500 0.046 0.000 0.719 160 K HN 0.336 nan 8.250 nan 0.000 0.440 161 W N 1.775 123.019 121.300 -0.093 0.000 2.353 161 W HA -0.173 4.487 4.660 0.000 0.000 0.319 161 W C 1.537 177.975 176.519 -0.134 0.000 1.207 161 W CA 1.491 58.775 57.345 -0.100 0.000 1.291 161 W CB -0.584 28.814 29.460 -0.104 0.000 1.159 161 W HN -0.012 nan 8.180 nan 0.000 0.478 162 L N 0.861 122.079 121.223 -0.007 0.000 2.263 162 L HA -0.281 4.060 4.340 0.000 0.000 0.216 162 L C 2.520 179.240 176.870 -0.250 0.000 1.111 162 L CA 1.186 55.900 54.840 -0.211 0.000 0.773 162 L CB -0.799 41.217 42.059 -0.071 0.000 0.906 162 L HN -0.015 nan 8.230 nan 0.000 0.439 163 K N 0.027 120.313 120.400 -0.190 0.000 2.005 163 K HA -0.008 4.312 4.320 0.000 0.000 0.206 163 K C 2.102 178.483 176.600 -0.363 0.000 1.044 163 K CA 1.317 57.476 56.287 -0.213 0.000 0.942 163 K CB -0.855 31.556 32.500 -0.147 0.000 0.727 163 K HN 0.293 nan 8.250 nan 0.000 0.439 164 G N 1.654 110.214 108.800 -0.400 0.000 2.499 164 G HA2 -0.202 3.758 3.960 0.000 0.000 0.221 164 G HA3 -0.202 3.758 3.960 0.000 0.000 0.221 164 G C 1.573 176.149 174.900 -0.539 0.000 1.109 164 G CA 0.610 45.341 45.100 -0.615 0.000 0.749 164 G HN 0.140 nan 8.290 nan 0.000 0.568 165 L N -0.462 120.457 121.223 -0.507 0.000 2.202 165 L HA 0.115 4.455 4.340 0.000 0.000 0.205 165 L C 2.663 179.361 176.870 -0.286 0.000 1.083 165 L CA 1.121 55.650 54.840 -0.518 0.000 0.790 165 L CB -0.310 41.096 42.059 -1.088 0.000 0.942 165 L HN 0.170 nan 8.230 nan 0.000 0.452 166 K N 1.082 121.314 120.400 -0.280 0.000 2.063 166 K HA -0.203 4.118 4.320 0.000 0.000 0.208 166 K C 1.813 178.395 176.600 -0.031 0.000 1.048 166 K CA 1.729 57.966 56.287 -0.083 0.000 0.928 166 K CB -0.028 32.408 32.500 -0.107 0.000 0.713 166 K HN 0.266 nan 8.250 nan 0.000 0.442 167 E N -1.700 118.427 120.200 -0.122 0.000 2.340 167 E HA -0.001 4.349 4.350 0.000 0.000 0.194 167 E C 1.593 178.367 176.600 0.290 0.000 0.996 167 E CA 0.458 56.864 56.400 0.010 0.000 0.869 167 E CB 0.166 29.833 29.700 -0.055 0.000 0.835 167 E HN 0.492 nan 8.360 nan 0.000 0.493 168 Y N -0.040 120.280 120.300 0.033 0.000 2.464 168 Y HA 0.212 4.762 4.550 0.000 0.000 0.288 168 Y C 1.657 177.624 175.900 0.112 0.000 1.133 168 Y CA -0.461 57.681 58.100 0.070 0.000 1.223 168 Y CB 0.355 38.867 38.460 0.086 0.000 1.187 168 Y HN -0.063 nan 8.280 nan 0.000 0.539 169 G N 1.184 110.157 108.800 0.290 0.000 2.543 169 G HA2 0.459 4.419 3.960 0.000 0.000 0.290 169 G HA3 0.459 4.419 3.960 0.000 0.000 0.290 169 G C -0.979 174.039 174.900 0.196 0.000 1.310 169 G CA -0.601 44.685 45.100 0.309 0.000 1.025 169 G HN 0.033 nan 8.290 nan 0.000 0.502 170 K N 1.227 121.581 120.400 -0.077 0.000 2.426 170 K HA 0.387 4.707 4.320 0.000 0.000 0.254 170 K C -2.700 173.159 176.600 -1.235 0.000 0.936 170 K CA -1.511 54.478 56.287 -0.497 0.000 0.801 170 K CB 3.069 35.340 32.500 -0.381 0.000 1.139 170 K HN 0.301 nan 8.250 nan 0.000 0.424 171 P HA 0.264 nan 4.420 nan 0.000 0.287 171 P C -1.433 175.180 177.300 -1.147 0.000 1.270 171 P CA -0.475 61.781 63.100 -1.408 0.000 0.844 171 P CB 0.821 31.965 31.700 -0.927 0.000 1.068 172 Y N -0.441 119.593 120.300 -0.444 0.000 2.512 172 Y HA 0.470 5.020 4.550 0.000 0.000 0.348 172 Y C 1.473 177.234 175.900 -0.233 0.000 0.990 172 Y CA -0.878 57.053 58.100 -0.282 0.000 1.033 172 Y CB 1.535 39.842 38.460 -0.255 0.000 1.259 172 Y HN 0.400 nan 8.280 nan 0.000 0.461 173 A N 1.202 124.011 122.820 -0.018 0.000 2.066 173 A HA 0.074 4.394 4.320 0.000 0.000 0.218 173 A C 0.564 178.115 177.584 -0.055 0.000 1.157 173 A CA 1.201 53.208 52.037 -0.049 0.000 0.670 173 A CB -0.108 18.868 19.000 -0.039 0.000 0.804 173 A HN 0.430 nan 8.150 nan 0.000 0.453 174 K N -1.427 118.936 120.400 -0.063 0.000 2.482 174 K HA 0.316 4.636 4.320 0.000 0.000 0.257 174 K C -0.359 176.136 176.600 -0.174 0.000 0.969 174 K CA -0.810 55.407 56.287 -0.116 0.000 0.842 174 K CB 0.824 33.242 32.500 -0.135 0.000 1.359 174 K HN 0.007 nan 8.250 nan 0.000 0.441 175 N N 0.433 118.995 118.700 -0.230 0.000 2.396 175 N HA -0.116 4.624 4.740 0.000 0.000 0.180 175 N C 1.334 176.550 175.510 -0.490 0.000 1.028 175 N CA 1.279 54.148 53.050 -0.302 0.000 0.893 175 N CB 0.215 38.523 38.487 -0.299 0.000 0.967 175 N HN 0.621 nan 8.380 nan 0.000 0.440 176 S N 0.102 115.442 115.700 -0.601 0.000 2.362 176 S HA -0.021 4.449 4.470 0.000 0.000 0.221 176 S C 2.200 176.551 174.600 -0.415 0.000 1.032 176 S CA 0.680 58.413 58.200 -0.779 0.000 0.973 176 S CB -0.728 62.093 63.200 -0.633 0.000 0.849 176 S HN -0.022 nan 8.310 nan 0.000 0.465 177 V N 3.078 122.797 119.914 -0.325 0.000 2.324 177 V HA -0.185 3.935 4.120 0.000 0.000 0.250 177 V C 3.171 178.950 176.094 -0.526 0.000 1.060 177 V CA 1.825 63.941 62.300 -0.307 0.000 1.042 177 V CB -1.654 30.051 31.823 -0.197 0.000 0.650 177 V HN 0.681 nan 8.190 nan 0.000 0.450 178 A N -0.376 122.074 122.820 -0.617 0.000 1.933 178 A HA -0.169 4.151 4.320 0.000 0.000 0.218 178 A C 2.146 179.434 177.584 -0.492 0.000 1.175 178 A CA 2.048 53.574 52.037 -0.852 0.000 0.628 178 A CB -0.463 18.280 19.000 -0.428 0.000 0.814 178 A HN 0.449 nan 8.150 nan 0.000 0.444 179 L N -0.003 121.022 121.223 -0.330 0.000 2.023 179 L HA -0.096 4.244 4.340 0.000 0.000 0.205 179 L C 2.246 178.965 176.870 -0.251 0.000 1.073 179 L CA 2.169 56.882 54.840 -0.210 0.000 0.745 179 L CB -1.041 40.967 42.059 -0.084 0.000 0.900 179 L HN 0.512 nan 8.230 nan 0.000 0.435 180 Q N -0.485 119.149 119.800 -0.276 0.000 2.576 180 Q HA -0.122 4.218 4.340 0.000 0.000 0.218 180 Q C 1.801 177.700 176.000 -0.168 0.000 0.983 180 Q CA 0.932 56.610 55.803 -0.210 0.000 0.920 180 Q CB -0.282 28.361 28.738 -0.158 0.000 0.973 180 Q HN 0.684 nan 8.270 nan 0.000 0.528 181 A N -0.089 122.584 122.820 -0.244 0.000 1.942 181 A HA 0.012 4.333 4.320 0.000 0.000 0.209 181 A C 2.142 179.663 177.584 -0.106 0.000 1.214 181 A CA 0.250 52.155 52.037 -0.220 0.000 0.686 181 A CB -0.056 18.658 19.000 -0.477 0.000 0.871 181 A HN 0.183 nan 8.150 nan 0.000 0.460 182 V N 0.834 120.686 119.914 -0.104 0.000 2.759 182 V HA -0.164 3.956 4.120 0.000 0.000 0.256 182 V C 2.238 178.359 176.094 0.045 0.000 1.080 182 V CA 1.772 64.066 62.300 -0.009 0.000 1.101 182 V CB -0.734 31.088 31.823 -0.002 0.000 0.698 182 V HN 0.472 nan 8.190 nan 0.000 0.477 183 E N 0.948 121.165 120.200 0.029 0.000 2.150 183 E HA -0.106 4.244 4.350 0.000 0.000 0.193 183 E C 0.544 177.257 176.600 0.188 0.000 0.985 183 E CA 0.831 57.298 56.400 0.112 0.000 0.814 183 E CB -0.179 29.543 29.700 0.036 0.000 0.752 183 E HN 0.634 nan 8.360 nan 0.000 0.466 184 N N -0.119 118.636 118.700 0.091 0.000 2.761 184 N HA 0.228 4.968 4.740 0.000 0.000 0.317 184 N C 0.430 175.972 175.510 0.052 0.000 1.546 184 N CA 0.487 53.585 53.050 0.080 0.000 1.015 184 N CB 1.109 39.625 38.487 0.049 0.000 1.343 184 N HN 0.149 nan 8.380 nan 0.000 0.504 185 G N 1.216 110.051 108.800 0.059 0.000 2.846 185 G HA2 -0.487 3.473 3.960 0.000 0.000 0.317 185 G HA3 -0.487 3.473 3.960 0.000 0.000 0.317 185 G C 0.656 175.584 174.900 0.048 0.000 1.210 185 G CA 0.938 46.064 45.100 0.043 0.000 0.972 185 G HN 0.437 nan 8.290 nan 0.000 0.567 186 E N -0.784 119.441 120.200 0.042 0.000 4.115 186 E HA -0.359 3.991 4.350 0.000 0.000 0.209 186 E C 1.069 177.717 176.600 0.079 0.000 1.290 186 E CA 2.473 58.906 56.400 0.054 0.000 2.168 186 E CB -1.055 28.674 29.700 0.049 0.000 1.888 186 E HN 1.645 nan 8.360 nan 0.000 0.272 187 I N -1.091 119.536 120.570 0.095 0.000 2.474 187 I HA 0.329 4.499 4.170 0.000 0.000 0.294 187 I C 0.205 176.410 176.117 0.148 0.000 1.005 187 I CA -0.624 60.759 61.300 0.138 0.000 1.113 187 I CB 1.928 40.042 38.000 0.190 0.000 1.289 187 I HN -0.063 nan 8.210 nan 0.000 0.436 188 D N 3.763 124.283 120.400 0.200 0.000 2.104 188 D HA 0.037 4.677 4.640 0.000 0.000 0.194 188 D C 0.861 177.336 176.300 0.290 0.000 0.994 188 D CA 2.438 56.588 54.000 0.249 0.000 0.830 188 D CB 0.002 40.982 40.800 0.299 0.000 0.959 188 D HN 0.812 nan 8.370 nan 0.000 0.452 189 A N -1.064 121.941 122.820 0.308 0.000 2.566 189 A HA 0.893 5.214 4.320 0.000 0.000 0.291 189 A C -1.583 176.019 177.584 0.031 0.000 1.278 189 A CA -0.092 52.040 52.037 0.158 0.000 0.711 189 A CB 1.383 20.448 19.000 0.109 0.000 1.332 189 A HN 0.342 nan 8.150 nan 0.000 0.478 190 A N -0.946 121.821 122.820 -0.088 0.000 2.580 190 A HA 0.544 4.864 4.320 0.000 0.000 0.301 190 A C -2.086 175.406 177.584 -0.153 0.000 1.054 190 A CA -0.542 51.435 52.037 -0.100 0.000 0.751 190 A CB 0.313 19.284 19.000 -0.049 0.000 1.275 190 A HN 1.029 nan 8.150 nan 0.000 0.403 191 L N 3.370 124.514 121.223 -0.133 0.000 2.325 191 L HA 0.637 4.977 4.340 0.000 0.000 0.284 191 L C 0.508 177.358 176.870 -0.034 0.000 1.089 191 L CA 0.441 55.234 54.840 -0.079 0.000 0.836 191 L CB -0.264 41.823 42.059 0.047 0.000 1.184 191 L HN 0.709 nan 8.230 nan 0.000 0.444 192 I N -0.621 119.907 120.570 -0.070 0.000 3.550 192 I HA 0.639 4.810 4.170 0.000 0.000 0.307 192 I C -0.540 175.520 176.117 -0.095 0.000 1.178 192 I CA -1.159 60.093 61.300 -0.080 0.000 1.001 192 I CB 1.843 39.780 38.000 -0.105 0.000 1.360 192 I HN 0.231 nan 8.210 nan 0.000 0.477 193 N N 2.488 121.098 118.700 -0.151 0.000 2.489 193 N HA 0.196 4.936 4.740 0.000 0.000 0.284 193 N C 0.358 175.796 175.510 -0.120 0.000 1.158 193 N CA -0.464 52.482 53.050 -0.174 0.000 0.965 193 N CB 1.177 39.410 38.487 -0.424 0.000 1.195 193 N HN 0.757 nan 8.380 nan 0.000 0.506 194 N N 1.138 119.869 118.700 0.051 0.000 2.354 194 N HA -0.185 4.555 4.740 0.000 0.000 0.179 194 N C 1.153 176.927 175.510 0.440 0.000 1.021 194 N CA 1.168 54.390 53.050 0.287 0.000 0.887 194 N CB -0.311 38.497 38.487 0.535 0.000 0.974 194 N HN 0.707 nan 8.380 nan 0.000 0.437 195 Y N -1.459 119.006 120.300 0.275 0.000 2.578 195 Y HA 0.128 4.678 4.550 0.000 0.000 0.297 195 Y C 1.818 177.846 175.900 0.213 0.000 1.176 195 Y CA -0.231 57.975 58.100 0.177 0.000 1.315 195 Y CB -0.767 37.721 38.460 0.046 0.000 1.031 195 Y HN 0.039 nan 8.280 nan 0.000 0.524 196 Y N -1.003 119.220 120.300 -0.129 0.000 2.503 196 Y HA 0.062 4.612 4.550 -0.000 0.000 0.277 196 Y C 1.815 177.769 175.900 0.091 0.000 1.102 196 Y CA -0.204 57.871 58.100 -0.042 0.000 1.261 196 Y CB -0.427 37.923 38.460 -0.183 0.000 1.096 196 Y HN 0.229 nan 8.280 nan 0.000 0.546 197 W N 0.558 121.852 121.300 -0.010 0.000 2.476 197 W HA -0.051 4.609 4.660 0.001 0.000 0.281 197 W C 1.653 178.141 176.519 -0.053 0.000 1.230 197 W CA 2.117 59.414 57.345 -0.080 0.000 1.287 197 W CB -0.208 29.179 29.460 -0.122 0.000 1.108 197 W HN 0.162 nan 8.180 nan 0.000 0.567 198 H N -0.898 118.322 119.070 0.250 0.000 2.436 198 H HA 0.097 4.653 4.556 0.000 0.000 0.294 198 H C 2.221 177.626 175.328 0.129 0.000 1.048 198 H CA 1.780 57.963 56.048 0.223 0.000 1.353 198 H CB -0.453 29.495 29.762 0.311 0.000 1.414 198 H HN 0.150 nan 8.280 nan 0.000 0.536 199 A N 0.101 123.020 122.820 0.164 0.000 1.975 199 A HA -0.055 4.265 4.320 0.000 0.000 0.215 199 A C 1.867 179.411 177.584 -0.068 0.000 1.170 199 A CA 0.517 52.641 52.037 0.145 0.000 0.656 199 A CB -0.609 18.475 19.000 0.139 0.000 0.821 199 A HN 0.439 nan 8.150 nan 0.000 0.449 200 F N 0.940 120.618 119.950 -0.453 0.000 2.325 200 F HA 0.117 4.644 4.527 0.000 0.000 0.299 200 F C 2.200 177.697 175.800 -0.505 0.000 1.090 200 F CA 0.856 58.505 58.000 -0.586 0.000 1.392 200 F CB -0.113 38.347 39.000 -0.900 0.000 1.053 200 F HN 0.217 nan 8.300 nan 0.000 0.521 201 A N 0.366 122.819 122.820 -0.613 0.000 1.975 201 A HA -0.027 4.293 4.320 0.000 0.000 0.215 201 A C 2.318 179.667 177.584 -0.392 0.000 1.170 201 A CA 1.039 52.683 52.037 -0.654 0.000 0.656 201 A CB -0.619 17.886 19.000 -0.825 0.000 0.821 201 A HN 0.426 nan 8.150 nan 0.000 0.449 202 R N -0.379 119.983 120.500 -0.230 0.000 2.093 202 R HA -0.081 4.259 4.340 0.000 0.000 0.224 202 R C 2.131 178.329 176.300 -0.169 0.000 1.101 202 R CA 1.417 57.430 56.100 -0.145 0.000 0.979 202 R CB -0.165 30.121 30.300 -0.024 0.000 0.877 202 R HN 0.465 nan 8.270 nan 0.000 0.441 203 E N 0.781 120.864 120.200 -0.195 0.000 2.046 203 E HA -0.152 4.199 4.350 0.000 0.000 0.190 203 E C 1.106 177.556 176.600 -0.252 0.000 0.982 203 E CA 1.210 57.501 56.400 -0.182 0.000 0.800 203 E CB 0.232 29.841 29.700 -0.153 0.000 0.756 203 E HN 0.200 nan 8.360 nan 0.000 0.449 204 K N -0.429 119.721 120.400 -0.417 0.000 2.025 204 K HA 0.179 4.499 4.320 0.000 0.000 0.211 204 K C 0.834 177.242 176.600 -0.320 0.000 1.029 204 K CA 1.166 57.196 56.287 -0.429 0.000 0.948 204 K CB -0.343 31.720 32.500 -0.730 0.000 0.768 204 K HN 0.182 nan 8.250 nan 0.000 0.446 205 G N 0.486 109.069 108.800 -0.360 0.000 1.980 205 G HA2 0.002 3.962 3.960 0.000 0.000 0.198 205 G HA3 0.002 3.962 3.960 0.000 0.000 0.198 205 G C 0.087 174.845 174.900 -0.235 0.000 1.587 205 G CA -0.242 44.712 45.100 -0.243 0.000 0.975 205 G HN 0.011 nan 8.290 nan 0.000 0.682 206 V N 2.072 121.866 119.914 -0.199 0.000 2.428 206 V HA -0.267 3.854 4.120 0.000 0.000 0.255 206 V C 2.541 178.598 176.094 -0.061 0.000 1.080 206 V CA 3.141 65.362 62.300 -0.133 0.000 1.083 206 V CB -0.025 31.772 31.823 -0.044 0.000 0.665 206 V HN 0.753 nan 8.190 nan 0.000 0.461 207 Q N 0.039 119.805 119.800 -0.056 0.000 2.079 207 Q HA -0.159 4.182 4.340 0.000 0.000 0.200 207 Q C 1.980 177.971 176.000 -0.014 0.000 0.974 207 Q CA 2.240 58.033 55.803 -0.017 0.000 0.840 207 Q CB -0.675 28.051 28.738 -0.019 0.000 0.898 207 Q HN 0.823 nan 8.270 nan 0.000 0.430 208 N N 0.019 118.676 118.700 -0.072 0.000 2.080 208 N HA -0.078 4.662 4.740 0.000 0.000 0.189 208 N C 0.355 175.767 175.510 -0.162 0.000 1.036 208 N CA 0.464 53.465 53.050 -0.082 0.000 0.846 208 N CB -0.330 38.071 38.487 -0.144 0.000 1.015 208 N HN -0.025 nan 8.380 nan 0.000 0.423 209 V N 2.663 122.439 119.914 -0.229 0.000 2.617 209 V HA -0.099 4.021 4.120 0.000 0.000 0.304 209 V C 1.069 177.100 176.094 -0.104 0.000 1.040 209 V CA 0.441 62.591 62.300 -0.250 0.000 1.149 209 V CB 0.301 32.027 31.823 -0.162 0.000 0.914 209 V HN 0.466 nan 8.190 nan 0.000 0.487 210 H N 1.833 120.967 119.070 0.107 0.000 2.520 210 H HA 0.063 4.620 4.556 0.001 0.000 0.279 210 H C 1.294 176.657 175.328 0.057 0.000 0.990 210 H CA 0.724 56.815 56.048 0.071 0.000 1.288 210 H CB -0.157 29.633 29.762 0.047 0.000 1.446 210 H HN 0.723 nan 8.280 nan 0.000 0.538 211 T N 0.588 115.254 114.554 0.188 0.000 2.904 211 T HA 0.513 4.864 4.350 0.000 0.000 0.290 211 T C 0.523 175.276 174.700 0.089 0.000 1.018 211 T CA -0.804 61.350 62.100 0.090 0.000 1.075 211 T CB 2.166 71.136 68.868 0.169 0.000 0.986 211 T HN 0.030 nan 8.240 nan 0.000 0.523 212 R N 0.635 120.832 120.500 -0.504 0.000 2.869 212 R HA 0.610 4.951 4.340 0.000 0.000 0.263 212 R C -0.902 174.907 176.300 -0.818 0.000 1.066 212 R CA -0.998 54.640 56.100 -0.770 0.000 0.960 212 R CB 1.521 31.476 30.300 -0.576 0.000 1.221 212 R HN 0.676 nan 8.270 nan 0.000 0.474 213 L N 0.773 121.573 121.223 -0.704 0.000 2.334 213 L HA 0.515 4.855 4.340 0.000 0.000 0.276 213 L C 0.041 176.951 176.870 0.068 0.000 1.014 213 L CA -0.586 54.047 54.840 -0.346 0.000 0.815 213 L CB 1.755 43.466 42.059 -0.581 0.000 1.268 213 L HN 0.520 nan 8.230 nan 0.000 0.428 214 N N 1.579 120.247 118.700 -0.054 0.000 2.314 214 N HA 0.527 5.267 4.740 0.000 0.000 0.294 214 N C -1.654 173.764 175.510 -0.153 0.000 1.029 214 N CA -0.555 52.464 53.050 -0.051 0.000 0.845 214 N CB 1.420 39.748 38.487 -0.265 0.000 1.321 214 N HN 0.250 nan 8.380 nan 0.000 0.481 215 F N 2.679 122.604 119.950 -0.043 0.000 2.436 215 F HA 0.209 4.736 4.527 0.000 0.000 0.340 215 F C 1.497 177.261 175.800 -0.060 0.000 1.113 215 F CA -0.868 57.105 58.000 -0.045 0.000 1.022 215 F CB 1.608 40.582 39.000 -0.043 0.000 1.128 215 F HN 0.301 nan 8.300 nan 0.000 0.466 216 V N 1.332 121.291 119.914 0.075 0.000 2.323 216 V HA 0.065 4.185 4.120 0.000 0.000 0.244 216 V C 1.060 177.139 176.094 -0.024 0.000 1.041 216 V CA 0.568 62.894 62.300 0.044 0.000 1.025 216 V CB -0.859 30.983 31.823 0.032 0.000 0.656 216 V HN 0.919 nan 8.190 nan 0.000 0.451 217 R N -1.488 118.976 120.500 -0.061 0.000 3.847 217 R HA -0.233 4.108 4.340 0.000 0.000 0.489 217 R C 0.472 176.660 176.300 -0.188 0.000 0.241 217 R CA 0.626 56.593 56.100 -0.221 0.000 1.532 217 R CB -1.629 28.387 30.300 -0.473 0.000 1.049 217 R HN 0.784 nan 8.270 nan 0.000 0.543 218 H N 0.894 119.965 119.070 0.002 0.000 2.903 218 H HA -0.126 4.430 4.556 0.001 0.000 0.285 218 H C 0.296 175.614 175.328 -0.016 0.000 1.231 218 H CA 1.174 57.218 56.048 -0.007 0.000 1.135 218 H CB -0.999 28.758 29.762 -0.008 0.000 1.328 218 H HN 0.639 nan 8.280 nan 0.000 0.388 219 R N -2.175 118.353 120.500 0.047 0.000 4.016 219 R HA -0.198 4.143 4.340 0.000 0.000 0.385 219 R C 0.251 176.551 176.300 -0.001 0.000 1.158 219 R CA 1.429 57.540 56.100 0.017 0.000 1.117 219 R CB -2.167 28.146 30.300 0.022 0.000 1.635 219 R HN 0.650 nan 8.270 nan 0.000 0.560 220 D N 0.728 121.133 120.400 0.008 0.000 2.400 220 D HA 0.088 4.728 4.640 0.000 0.000 0.238 220 D C -1.149 175.107 176.300 -0.074 0.000 1.157 220 D CA -1.165 52.818 54.000 -0.029 0.000 0.889 220 D CB 0.775 41.569 40.800 -0.010 0.000 1.199 220 D HN -0.100 nan 8.370 nan 0.000 0.436 221 P HA 0.025 nan 4.420 nan 0.000 0.222 221 P C 0.957 178.147 177.300 -0.184 0.000 1.147 221 P CA 0.993 63.984 63.100 -0.181 0.000 0.790 221 P CB 0.190 31.722 31.700 -0.280 0.000 0.780 222 G N -0.500 108.210 108.800 -0.151 0.000 2.813 222 G HA2 0.021 3.982 3.960 0.000 0.000 0.209 222 G HA3 0.021 3.982 3.960 0.000 0.000 0.209 222 G C 1.183 176.043 174.900 -0.067 0.000 1.150 222 G CA 0.498 45.537 45.100 -0.102 0.000 0.785 222 G HN 0.310 nan 8.290 nan 0.000 0.535 223 A N 0.077 122.862 122.820 -0.058 0.000 2.415 223 A HA 0.523 4.843 4.320 0.000 0.000 0.248 223 A C 0.719 178.272 177.584 -0.052 0.000 1.299 223 A CA -0.544 51.471 52.037 -0.037 0.000 0.899 223 A CB -0.138 18.846 19.000 -0.027 0.000 0.997 223 A HN 0.317 nan 8.150 nan 0.000 0.506 224 L N 0.822 122.005 121.223 -0.066 0.000 2.559 224 L HA 0.210 4.551 4.340 0.000 0.000 0.282 224 L C -0.449 176.373 176.870 -0.080 0.000 1.232 224 L CA 0.994 55.795 54.840 -0.065 0.000 0.885 224 L CB 0.564 42.580 42.059 -0.072 0.000 1.131 224 L HN 0.063 nan 8.230 nan 0.000 0.498 225 V N 4.073 123.929 119.914 -0.097 0.000 2.638 225 V HA 0.553 4.673 4.120 0.000 0.000 0.306 225 V C -0.141 175.814 176.094 -0.231 0.000 1.052 225 V CA -0.214 61.958 62.300 -0.214 0.000 0.885 225 V CB 2.111 33.729 31.823 -0.340 0.000 0.999 225 V HN 0.955 nan 8.190 nan 0.000 0.424 226 T N 1.594 115.997 114.554 -0.251 0.000 2.856 226 T HA 0.792 5.142 4.350 0.000 0.000 0.283 226 T C -0.923 173.616 174.700 -0.268 0.000 1.008 226 T CA -0.520 61.503 62.100 -0.128 0.000 0.997 226 T CB 1.414 70.258 68.868 -0.040 0.000 0.992 226 T HN 0.308 nan 8.240 nan 0.000 0.454 227 Y N 0.562 120.834 120.300 -0.048 0.000 2.519 227 Y HA 0.710 5.260 4.550 0.000 0.000 0.324 227 Y C 0.854 176.681 175.900 -0.122 0.000 1.214 227 Y CA -1.147 56.918 58.100 -0.059 0.000 1.260 227 Y CB 1.627 40.073 38.460 -0.024 0.000 1.311 227 Y HN 0.782 nan 8.280 nan 0.000 0.505 228 S N -0.751 114.970 115.700 0.035 0.000 2.638 228 S HA 0.918 5.388 4.470 0.000 0.000 0.302 228 S C -0.297 174.242 174.600 -0.101 0.000 1.096 228 S CA -0.515 57.599 58.200 -0.143 0.000 0.953 228 S CB 1.979 65.032 63.200 -0.245 0.000 1.107 228 S HN 1.029 nan 8.310 nan 0.000 0.503 229 G N -0.512 108.165 108.800 -0.205 0.000 2.559 229 G HA2 0.721 4.681 3.960 0.000 0.000 0.291 229 G HA3 0.721 4.681 3.960 0.000 0.000 0.291 229 G C -1.887 172.971 174.900 -0.069 0.000 1.424 229 G CA -0.131 44.932 45.100 -0.062 0.000 0.786 229 G HN 0.989 nan 8.290 nan 0.000 0.485 230 A N -1.281 121.604 122.820 0.108 0.000 2.527 230 A HA 1.115 5.435 4.320 0.000 0.000 0.293 230 A C -0.378 177.337 177.584 0.218 0.000 1.117 230 A CA 0.025 52.159 52.037 0.161 0.000 0.723 230 A CB 1.680 20.844 19.000 0.273 0.000 1.313 230 A HN 2.551 nan 8.150 nan 0.000 0.411 231 A N -0.187 122.776 122.820 0.238 0.000 2.604 231 A HA 0.661 4.981 4.320 0.000 0.000 0.295 231 A C -1.157 176.556 177.584 0.214 0.000 1.067 231 A CA -0.399 51.789 52.037 0.252 0.000 0.683 231 A CB 0.888 20.081 19.000 0.321 0.000 1.281 231 A HN 1.478 nan 8.150 nan 0.000 0.407 232 V N 1.730 121.743 119.914 0.165 0.000 2.567 232 V HA 0.434 4.554 4.120 0.000 0.000 0.289 232 V C -0.272 175.881 176.094 0.098 0.000 1.049 232 V CA -0.434 61.941 62.300 0.125 0.000 0.969 232 V CB 1.081 32.964 31.823 0.101 0.000 0.995 232 V HN 0.694 nan 8.190 nan 0.000 0.471 233 L N 3.927 125.186 121.223 0.061 0.000 2.379 233 L HA 0.430 4.770 4.340 0.000 0.000 0.269 233 L C 1.336 178.217 176.870 0.017 0.000 1.084 233 L CA 0.149 55.003 54.840 0.023 0.000 0.802 233 L CB 0.629 42.669 42.059 -0.032 0.000 1.175 233 L HN 0.534 nan 8.230 nan 0.000 0.448 234 K N 0.256 120.663 120.400 0.011 0.000 2.148 234 K HA -0.040 4.280 4.320 0.000 0.000 0.204 234 K C 0.762 177.361 176.600 -0.000 0.000 1.050 234 K CA 1.251 57.544 56.287 0.010 0.000 0.942 234 K CB 0.005 32.510 32.500 0.008 0.000 0.724 234 K HN 0.700 nan 8.250 nan 0.000 0.446 235 S N 0.938 116.629 115.700 -0.015 0.000 3.697 235 S HA 0.121 4.591 4.470 0.000 0.000 0.207 235 S C -0.135 174.452 174.600 -0.022 0.000 1.459 235 S CA -0.665 57.522 58.200 -0.021 0.000 1.122 235 S CB 0.264 63.441 63.200 -0.038 0.000 1.311 235 S HN -0.001 nan 8.310 nan 0.000 0.487 236 S N 2.246 117.942 115.700 -0.006 0.000 2.669 236 S HA 0.214 4.684 4.470 0.000 0.000 0.315 236 S C 1.211 175.817 174.600 0.009 0.000 1.106 236 S CA -0.734 57.467 58.200 0.001 0.000 1.107 236 S CB 0.723 63.931 63.200 0.014 0.000 0.990 236 S HN 0.585 nan 8.310 nan 0.000 0.471 237 Q N 3.301 123.106 119.800 0.008 0.000 2.500 237 Q HA 0.018 4.359 4.340 0.000 0.000 0.213 237 Q C -0.586 175.424 176.000 0.017 0.000 0.974 237 Q CA 0.898 56.708 55.803 0.011 0.000 0.918 237 Q CB -0.716 28.028 28.738 0.010 0.000 0.980 237 Q HN 0.602 nan 8.270 nan 0.000 0.505 238 N N 0.320 119.033 118.700 0.021 0.000 2.752 238 N HA 0.193 4.933 4.740 0.000 0.000 0.260 238 N C -0.349 175.187 175.510 0.042 0.000 1.562 238 N CA -0.201 52.867 53.050 0.031 0.000 0.788 238 N CB 1.282 39.788 38.487 0.030 0.000 1.192 238 N HN 0.041 nan 8.380 nan 0.000 0.503 239 K N -0.345 120.080 120.400 0.042 0.000 2.305 239 K HA 0.038 4.358 4.320 0.000 0.000 0.199 239 K C 0.442 177.081 176.600 0.066 0.000 1.047 239 K CA 0.694 57.012 56.287 0.052 0.000 0.976 239 K CB 0.391 32.916 32.500 0.041 0.000 0.765 239 K HN 0.343 nan 8.250 nan 0.000 0.474 240 D N 1.271 121.709 120.400 0.063 0.000 2.123 240 D HA -0.119 4.521 4.640 0.000 0.000 0.200 240 D C 1.371 177.736 176.300 0.108 0.000 0.976 240 D CA 1.211 55.255 54.000 0.074 0.000 0.831 240 D CB 0.158 40.992 40.800 0.057 0.000 0.974 240 D HN 0.283 nan 8.370 nan 0.000 0.469 241 E N 0.269 120.537 120.200 0.113 0.000 2.442 241 E HA 0.089 4.440 4.350 0.000 0.000 0.195 241 E C 1.756 178.469 176.600 0.188 0.000 1.030 241 E CA 0.084 56.588 56.400 0.175 0.000 0.869 241 E CB 0.373 30.157 29.700 0.140 0.000 0.857 241 E HN 0.126 nan 8.360 nan 0.000 0.505 242 A N 1.409 124.306 122.820 0.129 0.000 1.911 242 A HA -0.068 4.252 4.320 0.000 0.000 0.212 242 A C 1.888 179.570 177.584 0.165 0.000 1.189 242 A CA 0.801 52.913 52.037 0.125 0.000 0.639 242 A CB 0.042 19.096 19.000 0.089 0.000 0.839 242 A HN -0.022 nan 8.150 nan 0.000 0.449 243 K N -0.013 120.467 120.400 0.133 0.000 2.116 243 K HA -0.047 4.273 4.320 0.000 0.000 0.203 243 K C 2.044 178.724 176.600 0.134 0.000 1.052 243 K CA 1.305 57.661 56.287 0.115 0.000 0.952 243 K CB -0.076 32.477 32.500 0.089 0.000 0.729 243 K HN 0.439 nan 8.250 nan 0.000 0.446 244 K N 0.541 121.051 120.400 0.184 0.000 2.209 244 K HA -0.162 4.158 4.320 0.000 0.000 0.204 244 K C 1.804 178.604 176.600 0.332 0.000 1.048 244 K CA 1.102 57.543 56.287 0.256 0.000 0.940 244 K CB -0.057 32.620 32.500 0.296 0.000 0.729 244 K HN 0.075 nan 8.250 nan 0.000 0.451 245 F N 0.320 120.262 119.950 -0.014 0.000 2.219 245 F HA -0.028 4.500 4.527 0.001 0.000 0.294 245 F C 1.538 177.246 175.800 -0.155 0.000 1.086 245 F CA 0.641 58.342 58.000 -0.498 0.000 1.330 245 F CB -0.111 38.371 39.000 -0.863 0.000 1.047 245 F HN -0.226 nan 8.300 nan 0.000 0.495 246 V N 0.662 120.487 119.914 -0.147 0.000 2.626 246 V HA -0.224 3.896 4.120 0.000 0.000 0.252 246 V C 2.629 178.654 176.094 -0.116 0.000 1.067 246 V CA 1.550 63.748 62.300 -0.170 0.000 1.081 246 V CB -1.463 30.373 31.823 0.021 0.000 0.686 246 V HN 0.469 nan 8.190 nan 0.000 0.468 247 A N -0.555 122.254 122.820 -0.018 0.000 1.930 247 A HA -0.120 4.200 4.320 0.000 0.000 0.215 247 A C 2.040 179.638 177.584 0.022 0.000 1.176 247 A CA 1.254 53.307 52.037 0.025 0.000 0.632 247 A CB -0.586 18.464 19.000 0.084 0.000 0.819 247 A HN 0.486 nan 8.150 nan 0.000 0.445 248 F N 0.879 120.764 119.950 -0.108 0.000 2.126 248 F HA -0.147 4.380 4.527 0.001 0.000 0.299 248 F C 1.788 177.469 175.800 -0.198 0.000 1.096 248 F CA 1.594 59.549 58.000 -0.075 0.000 1.255 248 F CB -0.255 38.772 39.000 0.045 0.000 0.997 248 F HN 0.134 nan 8.300 nan 0.000 0.479 249 L N -0.376 120.622 121.223 -0.375 0.000 2.191 249 L HA -0.164 4.176 4.340 0.000 0.000 0.212 249 L C 2.445 179.179 176.870 -0.227 0.000 1.103 249 L CA 1.089 55.687 54.840 -0.404 0.000 0.769 249 L CB -0.843 40.944 42.059 -0.452 0.000 0.908 249 L HN 0.279 nan 8.230 nan 0.000 0.438 250 A N -0.508 122.216 122.820 -0.160 0.000 2.220 250 A HA 0.294 4.614 4.320 0.000 0.000 0.211 250 A C 1.287 178.820 177.584 -0.085 0.000 1.176 250 A CA 0.438 52.427 52.037 -0.080 0.000 0.834 250 A CB -0.344 18.638 19.000 -0.029 0.000 0.868 250 A HN 0.305 nan 8.150 nan 0.000 0.488 251 G N -0.822 107.890 108.800 -0.146 0.000 2.572 251 G HA2 0.317 4.277 3.960 0.000 0.000 0.261 251 G HA3 0.317 4.277 3.960 0.000 0.000 0.261 251 G C 0.734 175.550 174.900 -0.140 0.000 1.197 251 G CA 0.104 45.133 45.100 -0.118 0.000 0.870 251 G HN 0.319 nan 8.290 nan 0.000 0.548 252 K N -0.250 120.110 120.400 -0.066 0.000 2.034 252 K HA -0.174 4.146 4.320 0.000 0.000 0.214 252 K C 2.014 178.560 176.600 -0.089 0.000 1.051 252 K CA 1.948 58.210 56.287 -0.041 0.000 0.931 252 K CB -0.041 32.453 32.500 -0.010 0.000 0.715 252 K HN 0.470 nan 8.250 nan 0.000 0.446 253 E N -0.504 119.626 120.200 -0.117 0.000 2.204 253 E HA -0.100 4.250 4.350 0.000 0.000 0.194 253 E C 1.985 178.412 176.600 -0.289 0.000 0.989 253 E CA 1.151 57.483 56.400 -0.114 0.000 0.824 253 E CB -0.232 29.465 29.700 -0.005 0.000 0.756 253 E HN 0.586 nan 8.360 nan 0.000 0.477 254 G N 1.191 109.626 108.800 -0.609 0.000 2.394 254 G HA2 -0.234 3.726 3.960 0.000 0.000 0.214 254 G HA3 -0.234 3.726 3.960 0.000 0.000 0.214 254 G C 1.517 176.210 174.900 -0.345 0.000 1.176 254 G CA 0.150 44.726 45.100 -0.873 0.000 0.786 254 G HN 0.143 nan 8.290 nan 0.000 0.533 255 Q N 0.200 119.867 119.800 -0.223 0.000 2.181 255 Q HA -0.043 4.297 4.340 0.000 0.000 0.205 255 Q C 2.708 178.682 176.000 -0.042 0.000 0.980 255 Q CA 0.825 56.574 55.803 -0.091 0.000 0.862 255 Q CB -0.169 28.538 28.738 -0.052 0.000 0.905 255 Q HN 0.478 nan 8.270 nan 0.000 0.429 256 R N 0.003 120.474 120.500 -0.049 0.000 2.073 256 R HA 0.000 4.340 4.340 0.000 0.000 0.229 256 R C 2.223 178.535 176.300 0.019 0.000 1.120 256 R CA 0.957 57.054 56.100 -0.006 0.000 0.967 256 R CB -0.281 30.017 30.300 -0.005 0.000 0.862 256 R HN 0.157 nan 8.270 nan 0.000 0.436 257 A N 1.272 124.099 122.820 0.011 0.000 2.070 257 A HA -0.146 4.174 4.320 0.000 0.000 0.220 257 A C 2.010 179.637 177.584 0.071 0.000 1.159 257 A CA 0.985 53.056 52.037 0.058 0.000 0.656 257 A CB -0.284 18.775 19.000 0.098 0.000 0.800 257 A HN 0.238 nan 8.150 nan 0.000 0.453 258 L N 0.161 121.417 121.223 0.054 0.000 2.034 258 L HA -0.022 4.318 4.340 0.000 0.000 0.203 258 L C 2.286 179.218 176.870 0.104 0.000 1.074 258 L CA 2.704 57.593 54.840 0.082 0.000 0.748 258 L CB -1.080 41.022 42.059 0.071 0.000 0.905 258 L HN 0.389 nan 8.230 nan 0.000 0.439 259 T N -2.472 112.137 114.554 0.093 0.000 3.496 259 T HA 0.256 4.606 4.350 0.000 0.000 0.253 259 T C 1.174 176.030 174.700 0.261 0.000 1.134 259 T CA 0.483 62.673 62.100 0.151 0.000 0.993 259 T CB -0.530 68.392 68.868 0.091 0.000 1.018 259 T HN 0.425 nan 8.240 nan 0.000 0.571 260 A N 0.310 123.254 122.820 0.206 0.000 2.055 260 A HA 0.502 4.822 4.320 0.000 0.000 0.205 260 A C 2.080 179.808 177.584 0.239 0.000 1.235 260 A CA 0.262 52.392 52.037 0.154 0.000 0.822 260 A CB 0.215 19.261 19.000 0.077 0.000 0.903 260 A HN 0.438 nan 8.150 nan 0.000 0.473 261 V N -0.656 119.407 119.914 0.249 0.000 3.085 261 V HA 0.247 4.368 4.120 0.000 0.000 0.245 261 V C 1.073 177.342 176.094 0.292 0.000 1.114 261 V CA 0.733 63.174 62.300 0.235 0.000 1.108 261 V CB -0.217 31.674 31.823 0.114 0.000 0.798 261 V HN 0.452 nan 8.190 nan 0.000 0.471 262 R N 0.314 120.940 120.500 0.209 0.000 2.686 262 R HA 0.680 5.020 4.340 0.000 0.000 0.286 262 R C -0.662 175.440 176.300 -0.330 0.000 0.969 262 R CA -0.236 55.879 56.100 0.025 0.000 0.898 262 R CB 1.878 32.238 30.300 0.100 0.000 1.183 262 R HN 0.214 nan 8.270 nan 0.000 0.456 263 A N 3.950 126.378 122.820 -0.654 0.000 3.015 263 A HA 0.242 4.562 4.320 0.000 0.000 0.293 263 A C -0.609 176.792 177.584 -0.305 0.000 1.572 263 A CA -0.157 51.366 52.037 -0.857 0.000 1.274 263 A CB -0.088 18.313 19.000 -0.999 0.000 1.156 263 A HN 0.740 nan 8.150 nan 0.000 0.562 264 E N 0.105 120.182 120.200 -0.205 0.000 2.277 264 E HA 0.395 4.745 4.350 0.000 0.000 0.266 264 E C -1.494 175.071 176.600 -0.058 0.000 0.901 264 E CA -0.803 55.574 56.400 -0.039 0.000 0.782 264 E CB 1.477 31.157 29.700 -0.034 0.000 1.228 264 E HN 0.546 nan 8.360 nan 0.000 0.424 265 Y N 1.867 122.128 120.300 -0.065 0.000 2.531 265 Y HA 0.165 4.715 4.550 0.000 0.000 0.347 265 Y C -2.042 173.849 175.900 -0.015 0.000 1.024 265 Y CA -2.274 55.800 58.100 -0.044 0.000 1.306 265 Y CB -0.040 38.390 38.460 -0.050 0.000 1.149 265 Y HN 0.234 nan 8.280 nan 0.000 0.527 266 P HA 0.055 nan 4.420 nan 0.000 0.268 266 P C 0.441 177.794 177.300 0.088 0.000 1.205 266 P CA 0.088 63.222 63.100 0.056 0.000 0.771 266 P CB 0.881 32.590 31.700 0.016 0.000 0.858 267 L N 0.902 122.180 121.223 0.091 0.000 2.477 267 L HA 0.107 4.447 4.340 0.000 0.000 0.220 267 L C 0.921 177.817 176.870 0.044 0.000 1.106 267 L CA 0.326 55.224 54.840 0.097 0.000 0.851 267 L CB -0.528 41.605 42.059 0.123 0.000 0.994 267 L HN 0.428 nan 8.230 nan 0.000 0.462 268 N N 1.673 120.389 118.700 0.027 0.000 2.470 268 N HA 0.059 4.799 4.740 0.000 0.000 0.268 268 N C -1.361 174.127 175.510 -0.037 0.000 1.136 268 N CA -1.076 51.978 53.050 0.006 0.000 0.961 268 N CB 1.118 39.619 38.487 0.024 0.000 1.067 268 N HN -0.101 nan 8.380 nan 0.000 0.468 269 P HA -0.100 nan 4.420 nan 0.000 0.233 269 P C -0.238 176.892 177.300 -0.282 0.000 1.167 269 P CA 1.176 64.136 63.100 -0.233 0.000 0.770 269 P CB 0.235 31.735 31.700 -0.332 0.000 0.837 270 H N -0.668 118.402 119.070 0.001 0.000 2.537 270 H HA 0.288 4.844 4.556 0.000 0.000 0.295 270 H C 0.344 175.668 175.328 -0.007 0.000 1.054 270 H CA -0.092 55.954 56.048 -0.003 0.000 1.156 270 H CB 0.283 30.042 29.762 -0.006 0.000 1.468 270 H HN 0.021 nan 8.280 nan 0.000 0.551 271 V N 1.142 121.091 119.914 0.057 0.000 2.815 271 V HA 0.280 4.400 4.120 0.000 0.000 0.314 271 V C 0.096 176.198 176.094 0.013 0.000 1.064 271 V CA -0.869 61.451 62.300 0.034 0.000 0.952 271 V CB 2.978 34.812 31.823 0.019 0.000 1.020 271 V HN -0.103 nan 8.190 nan 0.000 0.439 272 V N 2.539 122.460 119.914 0.011 0.000 2.357 272 V HA 0.314 4.435 4.120 0.000 0.000 0.281 272 V C 0.378 176.473 176.094 0.003 0.000 1.015 272 V CA -0.355 61.946 62.300 0.002 0.000 0.827 272 V CB 1.418 33.244 31.823 0.005 0.000 1.018 272 V HN 0.942 nan 8.190 nan 0.000 0.432 273 S N 3.156 118.854 115.700 -0.003 0.000 2.550 273 S HA -0.013 4.457 4.470 0.000 0.000 0.285 273 S C 1.596 176.216 174.600 0.033 0.000 1.326 273 S CA 0.638 58.859 58.200 0.036 0.000 1.037 273 S CB 0.829 64.035 63.200 0.011 0.000 0.838 273 S HN 1.063 nan 8.310 nan 0.000 0.519 274 T N 1.924 116.498 114.554 0.034 0.000 3.129 274 T HA 0.260 4.610 4.350 0.000 0.000 0.251 274 T C 0.120 174.653 174.700 -0.277 0.000 1.117 274 T CA 0.056 62.075 62.100 -0.135 0.000 1.034 274 T CB -0.469 68.268 68.868 -0.219 0.000 0.968 274 T HN 0.366 nan 8.240 nan 0.000 0.526 275 F N 1.681 121.609 119.950 -0.036 0.000 2.492 275 F HA 0.464 4.991 4.527 -0.000 0.000 0.327 275 F C 0.463 176.243 175.800 -0.033 0.000 1.079 275 F CA -1.690 56.300 58.000 -0.017 0.000 0.967 275 F CB 1.017 39.968 39.000 -0.081 0.000 1.169 275 F HN -0.137 nan 8.300 nan 0.000 0.472 276 N N 4.146 122.998 118.700 0.253 0.000 2.892 276 N HA 0.145 4.885 4.740 0.000 0.000 0.300 276 N C -0.938 174.641 175.510 0.116 0.000 1.211 276 N CA 0.298 53.454 53.050 0.177 0.000 1.158 276 N CB -0.298 38.328 38.487 0.231 0.000 1.455 276 N HN 0.409 nan 8.380 nan 0.000 0.524 277 L N 0.552 121.735 121.223 -0.067 0.000 2.334 277 L HA 0.398 4.738 4.340 0.000 0.000 0.273 277 L C 0.960 177.726 176.870 -0.173 0.000 1.013 277 L CA -0.974 53.692 54.840 -0.289 0.000 0.816 277 L CB 1.539 43.117 42.059 -0.801 0.000 1.278 277 L HN 0.288 nan 8.230 nan 0.000 0.431 278 E N 1.607 121.765 120.200 -0.070 0.000 2.280 278 E HA 0.454 4.804 4.350 0.000 0.000 0.261 278 E C -2.601 174.040 176.600 0.068 0.000 1.088 278 E CA -2.309 54.091 56.400 -0.000 0.000 0.915 278 E CB 0.284 29.977 29.700 -0.013 0.000 1.141 278 E HN 0.242 nan 8.360 nan 0.000 0.433 279 P HA -0.016 nan 4.420 nan 0.000 0.262 279 P C 0.562 177.937 177.300 0.126 0.000 1.199 279 P CA 0.237 63.376 63.100 0.065 0.000 0.763 279 P CB 0.307 32.020 31.700 0.021 0.000 0.790 280 I N 3.758 124.456 120.570 0.213 0.000 2.285 280 I HA -0.402 3.768 4.170 0.000 0.000 0.253 280 I C 1.747 177.879 176.117 0.025 0.000 1.104 280 I CA 1.992 63.391 61.300 0.164 0.000 1.372 280 I CB -0.073 38.028 38.000 0.169 0.000 1.057 280 I HN 0.396 nan 8.210 nan 0.000 0.431 281 A N 0.208 123.048 122.820 0.033 0.000 1.978 281 A HA -0.219 4.102 4.320 0.000 0.000 0.220 281 A C 2.200 179.772 177.584 -0.020 0.000 1.170 281 A CA 1.487 53.529 52.037 0.008 0.000 0.636 281 A CB -0.453 18.552 19.000 0.009 0.000 0.810 281 A HN 0.356 nan 8.150 nan 0.000 0.448 282 K N -0.165 120.220 120.400 -0.025 0.000 2.283 282 K HA 0.036 4.356 4.320 0.000 0.000 0.202 282 K C 1.646 178.183 176.600 -0.105 0.000 1.048 282 K CA 0.606 56.860 56.287 -0.055 0.000 0.948 282 K CB -0.446 32.026 32.500 -0.047 0.000 0.742 282 K HN 0.581 nan 8.250 nan 0.000 0.458 283 L N 0.773 121.918 121.223 -0.131 0.000 2.265 283 L HA -0.113 4.227 4.340 0.000 0.000 0.215 283 L C 0.213 177.016 176.870 -0.112 0.000 1.117 283 L CA 0.674 55.413 54.840 -0.168 0.000 0.782 283 L CB -0.544 41.356 42.059 -0.264 0.000 0.914 283 L HN 0.296 nan 8.230 nan 0.000 0.441 284 E N -0.614 119.534 120.200 -0.087 0.000 2.297 284 E HA -0.217 4.133 4.350 0.000 0.000 0.228 284 E C 0.309 176.881 176.600 -0.046 0.000 1.213 284 E CA 0.076 56.438 56.400 -0.064 0.000 0.712 284 E CB -1.239 28.397 29.700 -0.106 0.000 1.202 284 E HN 0.525 nan 8.360 nan 0.000 0.376 285 A N 1.387 124.184 122.820 -0.040 0.000 2.386 285 A HA 0.424 4.744 4.320 0.000 0.000 0.248 285 A C -1.433 176.150 177.584 -0.002 0.000 1.082 285 A CA -0.902 51.118 52.037 -0.029 0.000 0.789 285 A CB 0.251 19.228 19.000 -0.039 0.000 1.025 285 A HN 0.081 nan 8.150 nan 0.000 0.490 286 P HA 0.173 nan 4.420 nan 0.000 0.274 286 P C -0.901 176.412 177.300 0.021 0.000 1.256 286 P CA -0.249 62.850 63.100 -0.001 0.000 0.795 286 P CB 0.533 32.220 31.700 -0.022 0.000 1.038 287 Q N 0.938 120.747 119.800 0.016 0.000 2.322 287 Q HA 0.428 4.768 4.340 0.000 0.000 0.256 287 Q C -1.516 174.495 176.000 0.017 0.000 0.960 287 Q CA -0.317 55.500 55.803 0.023 0.000 0.934 287 Q CB 0.107 28.853 28.738 0.013 0.000 1.200 287 Q HN 0.182 nan 8.270 nan 0.000 0.435 288 V N 3.472 123.405 119.914 0.032 0.000 2.638 288 V HA 0.538 4.659 4.120 0.000 0.000 0.306 288 V C -0.235 175.877 176.094 0.031 0.000 1.052 288 V CA -0.639 61.675 62.300 0.023 0.000 0.885 288 V CB 1.789 33.624 31.823 0.020 0.000 0.999 288 V HN 0.930 nan 8.190 nan 0.000 0.424 289 S N 3.521 119.235 115.700 0.022 0.000 2.593 289 S HA 0.685 5.156 4.470 0.000 0.000 0.269 289 S C 0.563 175.182 174.600 0.032 0.000 1.334 289 S CA 0.076 58.293 58.200 0.029 0.000 1.015 289 S CB 1.158 64.372 63.200 0.023 0.000 0.912 289 S HN 1.613 nan 8.310 nan 0.000 0.541 290 A N 1.802 124.646 122.820 0.039 0.000 2.482 290 A HA 0.417 4.737 4.320 0.000 0.000 0.249 290 A C 0.695 178.291 177.584 0.020 0.000 1.114 290 A CA -0.022 52.033 52.037 0.030 0.000 0.797 290 A CB -0.704 18.314 19.000 0.030 0.000 1.067 290 A HN 0.886 nan 8.150 nan 0.000 0.514 291 T N 0.868 115.429 114.554 0.012 0.000 2.799 291 T HA 0.547 4.898 4.350 0.000 0.000 0.286 291 T C 0.569 175.276 174.700 0.013 0.000 0.973 291 T CA 0.267 62.374 62.100 0.011 0.000 1.035 291 T CB 0.962 69.833 68.868 0.005 0.000 0.932 291 T HN 1.005 nan 8.240 nan 0.000 0.469 292 T N -0.589 113.976 114.554 0.018 0.000 2.922 292 T HA 0.467 4.818 4.350 0.000 0.000 0.281 292 T C 1.501 176.214 174.700 0.021 0.000 1.005 292 T CA -0.817 61.295 62.100 0.019 0.000 0.982 292 T CB 0.695 69.576 68.868 0.021 0.000 1.158 292 T HN 0.135 nan 8.240 nan 0.000 0.566 293 V N 1.449 121.375 119.914 0.020 0.000 2.270 293 V HA -0.128 3.993 4.120 0.000 0.000 0.245 293 V C 3.159 179.270 176.094 0.028 0.000 1.043 293 V CA 2.304 64.617 62.300 0.021 0.000 1.014 293 V CB -1.334 30.500 31.823 0.017 0.000 0.645 293 V HN 1.066 nan 8.190 nan 0.000 0.447 294 S N -0.095 115.621 115.700 0.027 0.000 2.423 294 S HA -0.217 4.254 4.470 0.000 0.000 0.231 294 S C 1.770 176.408 174.600 0.063 0.000 1.014 294 S CA 1.536 59.757 58.200 0.034 0.000 0.965 294 S CB -0.446 62.764 63.200 0.016 0.000 0.785 294 S HN 0.695 nan 8.310 nan 0.000 0.495 295 E N 1.474 121.710 120.200 0.060 0.000 2.072 295 E HA -0.056 4.295 4.350 0.000 0.000 0.191 295 E C 2.187 178.833 176.600 0.077 0.000 0.985 295 E CA 1.040 57.493 56.400 0.089 0.000 0.801 295 E CB -0.051 29.682 29.700 0.054 0.000 0.750 295 E HN 0.566 nan 8.360 nan 0.000 0.452 296 K N 0.523 120.949 120.400 0.044 0.000 2.103 296 K HA -0.158 4.162 4.320 0.000 0.000 0.204 296 K C 2.121 178.743 176.600 0.036 0.000 1.052 296 K CA 1.075 57.377 56.287 0.025 0.000 0.945 296 K CB 0.006 32.518 32.500 0.020 0.000 0.722 296 K HN -0.032 nan 8.250 nan 0.000 0.443 297 E N 1.055 121.289 120.200 0.056 0.000 2.118 297 E HA -0.240 4.110 4.350 0.000 0.000 0.195 297 E C 1.878 178.537 176.600 0.100 0.000 0.992 297 E CA 1.568 58.006 56.400 0.062 0.000 0.804 297 E CB -0.181 29.552 29.700 0.055 0.000 0.741 297 E HN 0.327 nan 8.360 nan 0.000 0.458 298 H N -0.444 118.624 119.070 -0.002 0.000 2.428 298 H HA 0.215 4.771 4.556 0.000 0.000 0.296 298 H C 1.656 176.980 175.328 -0.008 0.000 1.062 298 H CA 1.794 57.839 56.048 -0.005 0.000 1.350 298 H CB -0.381 29.376 29.762 -0.009 0.000 1.403 298 H HN 0.202 nan 8.280 nan 0.000 0.533 299 A N -0.632 122.118 122.820 -0.117 0.000 1.929 299 A HA -0.091 4.230 4.320 0.000 0.000 0.216 299 A C 2.417 179.947 177.584 -0.090 0.000 1.176 299 A CA 1.696 53.624 52.037 -0.182 0.000 0.628 299 A CB -0.796 18.133 19.000 -0.118 0.000 0.816 299 A HN 0.525 nan 8.150 nan 0.000 0.444 300 T N -0.722 113.817 114.554 -0.025 0.000 2.867 300 T HA -0.088 4.262 4.350 0.000 0.000 0.268 300 T C 2.063 176.768 174.700 0.008 0.000 1.057 300 T CA 1.557 63.660 62.100 0.004 0.000 1.136 300 T CB -0.144 68.737 68.868 0.022 0.000 0.874 300 T HN 0.436 nan 8.240 nan 0.000 0.466 301 R N 1.098 121.607 120.500 0.014 0.000 2.062 301 R HA 0.192 4.532 4.340 0.000 0.000 0.229 301 R C 2.163 178.467 176.300 0.006 0.000 1.128 301 R CA 1.030 57.148 56.100 0.031 0.000 0.960 301 R CB -0.849 29.500 30.300 0.082 0.000 0.855 301 R HN 0.344 nan 8.270 nan 0.000 0.432 302 L N 0.267 121.466 121.223 -0.041 0.000 2.261 302 L HA -0.164 4.176 4.340 0.000 0.000 0.216 302 L C 2.012 178.861 176.870 -0.035 0.000 1.114 302 L CA 0.850 55.654 54.840 -0.060 0.000 0.777 302 L CB -0.369 41.598 42.059 -0.152 0.000 0.910 302 L HN 0.252 nan 8.230 nan 0.000 0.440 303 L N -0.620 120.592 121.223 -0.019 0.000 2.034 303 L HA -0.146 4.195 4.340 0.000 0.000 0.203 303 L C 2.450 179.328 176.870 0.013 0.000 1.074 303 L CA 1.182 56.029 54.840 0.012 0.000 0.748 303 L CB -0.382 41.701 42.059 0.039 0.000 0.905 303 L HN 0.227 nan 8.230 nan 0.000 0.439 304 E N -0.290 119.918 120.200 0.013 0.000 2.209 304 E HA -0.274 4.076 4.350 0.000 0.000 0.196 304 E C 2.119 178.722 176.600 0.006 0.000 0.993 304 E CA 0.933 57.341 56.400 0.013 0.000 0.819 304 E CB -0.042 29.667 29.700 0.015 0.000 0.745 304 E HN 0.526 nan 8.360 nan 0.000 0.477 305 Q N -0.306 119.495 119.800 0.003 0.000 2.187 305 Q HA 0.011 4.351 4.340 0.000 0.000 0.199 305 Q C 2.006 177.999 176.000 -0.011 0.000 0.957 305 Q CA 0.901 56.704 55.803 -0.000 0.000 0.857 305 Q CB 0.140 28.880 28.738 0.003 0.000 0.929 305 Q HN 0.227 nan 8.270 nan 0.000 0.453 306 A N -0.456 122.354 122.820 -0.018 0.000 2.123 306 A HA 0.226 4.546 4.320 0.000 0.000 0.214 306 A C 1.453 179.018 177.584 -0.032 0.000 1.152 306 A CA 1.022 53.037 52.037 -0.036 0.000 0.728 306 A CB -0.054 18.916 19.000 -0.049 0.000 0.814 306 A HN 0.452 nan 8.150 nan 0.000 0.464 307 G N -1.789 107.003 108.800 -0.013 0.000 2.144 307 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 307 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 307 G C 0.791 175.694 174.900 0.004 0.000 0.988 307 G CA 0.524 45.620 45.100 -0.007 0.000 0.659 307 G HN 0.326 nan 8.290 nan 0.000 0.522 308 M N -0.458 119.153 119.600 0.019 0.000 2.276 308 M HA 0.246 4.726 4.480 0.000 0.000 0.262 308 M C 1.607 177.929 176.300 0.035 0.000 1.098 308 M CA 1.150 56.477 55.300 0.045 0.000 1.167 308 M CB 0.033 32.688 32.600 0.092 0.000 1.337 308 M HN 0.211 nan 8.290 nan 0.000 0.446 309 K N 0.000 120.421 120.400 0.035 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.304 56.287 0.028 0.000 0.838 309 K CB 0.000 32.521 32.500 0.035 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543