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 3b2m_1_A DATA FIRST_RESID 14 DATA SEQUENCE GPGSATTVHG ETVVNGAKLT VTKNLDLVNS NALIPNTDFT FKIEPDTTVN DATA SEQUENCE EDGNKFKGVA LNTPMTKVTY TNSDKGGSNT KTAEFDFSEV TFEKPGVYYY DATA SEQUENCE KVTEEKIDKV PGVSYDTTSY TVQVHVLWNE EQQKPVATYI VGYKEGSKVP DATA SEQUENCE IQFKNSLDST TLTVKKKVSG TGGDRSKDFN FGLTLKANQY YKASEKVMIE DATA SEQUENCE KTTKGGQAPV QTEASIDQLY HFTLKDGESI KVTNLPVGVD YVVTEDDYKS DATA SEQUENCE EKYTTNVEVS PQDGAVKNIA GNSTEQETST DKDMTITFTN KKVF 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 14 G C 0.000 174.899 174.900 -0.002 0.000 0.946 14 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 15 P HA 0.461 nan 4.420 nan 0.000 0.276 15 P C 1.201 178.498 177.300 -0.005 0.000 1.235 15 P CA 1.262 64.359 63.100 -0.004 0.000 0.772 15 P CB 1.038 32.734 31.700 -0.007 0.000 0.871 16 G N 2.918 111.717 108.800 -0.002 0.000 2.634 16 G HA2 -0.377 3.585 3.960 0.003 0.000 0.318 16 G HA3 -0.377 3.585 3.960 0.003 0.000 0.318 16 G C 1.073 175.971 174.900 -0.003 0.000 1.207 16 G CA 0.695 45.794 45.100 -0.003 0.000 0.987 16 G HN 0.674 nan 8.290 nan 0.000 0.547 17 S N 1.145 116.842 115.700 -0.005 0.000 2.557 17 S HA 0.618 5.090 4.470 0.003 0.000 0.223 17 S C 1.114 175.709 174.600 -0.008 0.000 0.969 17 S CA 1.153 59.350 58.200 -0.005 0.000 0.927 17 S CB -0.721 62.476 63.200 -0.005 0.000 0.806 17 S HN 1.630 nan 8.310 nan 0.000 0.489 18 A N 0.871 123.684 122.820 -0.011 0.000 2.351 18 A HA 0.580 4.902 4.320 0.003 0.000 0.257 18 A C 0.137 177.708 177.584 -0.022 0.000 1.087 18 A CA -0.078 51.949 52.037 -0.018 0.000 0.798 18 A CB 0.292 19.279 19.000 -0.021 0.000 1.033 18 A HN 0.368 nan 8.150 nan 0.000 0.488 19 T N 1.942 116.478 114.554 -0.030 0.000 2.770 19 T HA 0.474 4.826 4.350 0.003 0.000 0.283 19 T C -0.296 174.361 174.700 -0.072 0.000 0.988 19 T CA -0.075 62.003 62.100 -0.037 0.000 0.957 19 T CB 0.957 69.808 68.868 -0.027 0.000 0.930 19 T HN 0.585 nan 8.240 nan 0.000 0.443 20 T N 3.251 117.740 114.554 -0.109 0.000 2.744 20 T HA 0.404 4.755 4.350 0.003 0.000 0.291 20 T C 0.056 174.540 174.700 -0.360 0.000 0.957 20 T CA -0.433 61.524 62.100 -0.238 0.000 1.002 20 T CB 0.800 69.492 68.868 -0.293 0.000 0.919 20 T HN 0.297 nan 8.240 nan 0.000 0.468 21 V N 5.352 125.092 119.914 -0.291 0.000 2.350 21 V HA 0.178 4.300 4.120 0.003 0.000 0.276 21 V C 0.621 176.568 176.094 -0.245 0.000 1.028 21 V CA -0.735 61.438 62.300 -0.212 0.000 0.860 21 V CB 0.534 32.304 31.823 -0.087 0.000 0.990 21 V HN 0.899 nan 8.190 nan 0.000 0.453 22 H N 4.726 123.792 119.070 -0.007 0.000 2.989 22 H HA 0.436 4.994 4.556 0.003 0.000 0.284 22 H C 0.792 176.116 175.328 -0.007 0.000 1.440 22 H CA 0.704 56.748 56.048 -0.006 0.000 1.209 22 H CB 0.376 30.135 29.762 -0.005 0.000 1.453 22 H HN 0.843 nan 8.280 nan 0.000 0.550 23 G N 0.695 109.521 108.800 0.043 0.000 2.498 23 G HA2 0.213 4.174 3.960 0.003 0.000 0.181 23 G HA3 0.213 4.174 3.960 0.003 0.000 0.181 23 G C -1.384 173.514 174.900 -0.003 0.000 1.169 23 G CA -0.641 44.474 45.100 0.026 0.000 0.992 23 G HN 0.294 nan 8.290 nan 0.000 0.490 24 E N -1.127 119.071 120.200 -0.003 0.000 2.423 24 E HA 0.538 4.889 4.350 0.003 0.000 0.280 24 E C -1.272 175.322 176.600 -0.010 0.000 1.030 24 E CA -0.792 55.600 56.400 -0.013 0.000 0.812 24 E CB 1.048 30.736 29.700 -0.020 0.000 1.313 24 E HN 0.367 nan 8.360 nan 0.000 0.456 25 T N 1.101 115.647 114.554 -0.014 0.000 2.916 25 T HA 0.256 4.608 4.350 0.003 0.000 0.303 25 T C 0.298 174.991 174.700 -0.011 0.000 1.025 25 T CA -0.314 61.780 62.100 -0.011 0.000 1.142 25 T CB 0.532 69.392 68.868 -0.013 0.000 0.947 25 T HN 0.458 nan 8.240 nan 0.000 0.544 26 V N 2.472 122.382 119.914 -0.006 0.000 2.465 26 V HA 0.625 4.747 4.120 0.003 0.000 0.279 26 V C -0.126 175.966 176.094 -0.003 0.000 1.045 26 V CA -0.755 61.543 62.300 -0.004 0.000 0.938 26 V CB 0.931 32.755 31.823 0.001 0.000 0.986 26 V HN 0.584 nan 8.190 nan 0.000 0.467 27 V N 4.852 124.764 119.914 -0.003 0.000 2.481 27 V HA 0.346 4.468 4.120 0.003 0.000 0.286 27 V C 0.579 176.682 176.094 0.015 0.000 1.042 27 V CA -0.603 61.699 62.300 0.003 0.000 0.928 27 V CB 1.330 33.152 31.823 -0.003 0.000 0.986 27 V HN 1.002 nan 8.190 nan 0.000 0.462 28 N N 3.517 122.230 118.700 0.022 0.000 2.406 28 N HA 0.086 4.828 4.740 0.003 0.000 0.265 28 N C 1.045 176.583 175.510 0.046 0.000 1.203 28 N CA 0.441 53.512 53.050 0.034 0.000 0.945 28 N CB 1.543 40.053 38.487 0.038 0.000 1.165 28 N HN 0.886 nan 8.380 nan 0.000 0.485 29 G N 2.007 110.835 108.800 0.048 0.000 3.124 29 G HA2 0.161 4.123 3.960 0.003 0.000 0.212 29 G HA3 0.161 4.123 3.960 0.003 0.000 0.212 29 G C 0.742 175.663 174.900 0.035 0.000 1.181 29 G CA 0.280 45.411 45.100 0.053 0.000 0.803 29 G HN 0.633 nan 8.290 nan 0.000 0.529 30 A N -0.291 122.574 122.820 0.075 0.000 2.571 30 A HA 0.533 4.855 4.320 0.003 0.000 0.274 30 A C 0.596 178.335 177.584 0.257 0.000 1.196 30 A CA -0.180 51.944 52.037 0.146 0.000 0.957 30 A CB 0.463 19.551 19.000 0.146 0.000 1.150 30 A HN 0.205 nan 8.150 nan 0.000 0.539 31 K N -0.148 120.368 120.400 0.194 0.000 2.443 31 K HA 0.593 4.915 4.320 0.003 0.000 0.252 31 K C -1.890 174.825 176.600 0.192 0.000 0.933 31 K CA -0.627 55.789 56.287 0.215 0.000 0.792 31 K CB 2.551 35.120 32.500 0.115 0.000 1.185 31 K HN 0.157 nan 8.250 nan 0.000 0.425 32 L N 1.854 123.233 121.223 0.261 0.000 2.349 32 L HA 0.405 4.746 4.340 0.003 0.000 0.278 32 L C -0.855 176.084 176.870 0.116 0.000 0.996 32 L CA 0.103 55.063 54.840 0.200 0.000 0.825 32 L CB 1.975 44.225 42.059 0.319 0.000 1.243 32 L HN 0.535 nan 8.230 nan 0.000 0.412 33 T N 4.281 118.851 114.554 0.027 0.000 2.832 33 T HA 0.517 4.869 4.350 0.003 0.000 0.296 33 T C -0.315 174.328 174.700 -0.095 0.000 0.968 33 T CA -0.259 61.816 62.100 -0.042 0.000 1.107 33 T CB 1.090 69.931 68.868 -0.045 0.000 0.916 33 T HN 0.378 nan 8.240 nan 0.000 0.517 34 V N 3.732 123.545 119.914 -0.167 0.000 2.459 34 V HA 0.453 4.575 4.120 0.003 0.000 0.295 34 V C 0.319 176.263 176.094 -0.250 0.000 1.029 34 V CA -0.735 61.400 62.300 -0.275 0.000 0.874 34 V CB 1.985 33.531 31.823 -0.462 0.000 0.985 34 V HN 0.952 nan 8.190 nan 0.000 0.438 35 T N 4.420 118.841 114.554 -0.222 0.000 2.797 35 T HA 0.475 4.827 4.350 0.003 0.000 0.279 35 T C -0.402 174.269 174.700 -0.048 0.000 0.991 35 T CA -0.611 61.421 62.100 -0.114 0.000 0.979 35 T CB 1.430 70.246 68.868 -0.087 0.000 0.943 35 T HN 0.552 nan 8.240 nan 0.000 0.444 36 K N 3.368 123.803 120.400 0.058 0.000 2.265 36 K HA 0.367 4.689 4.320 0.003 0.000 0.267 36 K C -0.702 175.962 176.600 0.108 0.000 0.994 36 K CA -0.542 55.835 56.287 0.150 0.000 0.860 36 K CB 0.497 33.185 32.500 0.312 0.000 1.099 36 K HN 0.374 nan 8.250 nan 0.000 0.448 37 N N 4.439 123.166 118.700 0.046 0.000 2.417 37 N HA 0.226 4.968 4.740 0.003 0.000 0.274 37 N C -1.352 174.117 175.510 -0.069 0.000 0.987 37 N CA -0.629 52.433 53.050 0.021 0.000 0.912 37 N CB 1.386 39.878 38.487 0.009 0.000 1.177 37 N HN 0.388 nan 8.380 nan 0.000 0.490 38 L N 2.522 123.700 121.223 -0.075 0.000 2.261 38 L HA 0.278 4.620 4.340 0.003 0.000 0.289 38 L C -0.324 176.483 176.870 -0.106 0.000 1.059 38 L CA -0.312 54.402 54.840 -0.211 0.000 0.816 38 L CB 0.408 42.237 42.059 -0.384 0.000 1.191 38 L HN 0.358 nan 8.230 nan 0.000 0.431 39 D N 4.914 125.252 120.400 -0.104 0.000 2.359 39 D HA 0.299 4.941 4.640 0.003 0.000 0.230 39 D C -0.819 175.448 176.300 -0.054 0.000 1.118 39 D CA -0.125 53.839 54.000 -0.059 0.000 0.844 39 D CB 0.594 41.365 40.800 -0.048 0.000 1.059 39 D HN 0.434 nan 8.370 nan 0.000 0.493 40 L N 4.103 125.305 121.223 -0.036 0.000 2.276 40 L HA 0.271 4.613 4.340 0.003 0.000 0.286 40 L C 1.476 178.332 176.870 -0.023 0.000 1.061 40 L CA -0.891 53.932 54.840 -0.029 0.000 0.807 40 L CB 1.604 43.653 42.059 -0.016 0.000 1.177 40 L HN 0.246 nan 8.230 nan 0.000 0.429 41 V N 1.212 121.111 119.914 -0.025 0.000 2.379 41 V HA -0.133 3.988 4.120 0.003 0.000 0.245 41 V C 1.043 177.124 176.094 -0.021 0.000 1.044 41 V CA 1.319 63.606 62.300 -0.021 0.000 1.036 41 V CB -0.502 31.308 31.823 -0.022 0.000 0.664 41 V HN 0.846 nan 8.190 nan 0.000 0.453 42 N N 0.478 119.163 118.700 -0.024 0.000 2.457 42 N HA 0.065 4.807 4.740 0.003 0.000 0.250 42 N C 1.199 176.697 175.510 -0.019 0.000 0.982 42 N CA 0.661 53.695 53.050 -0.026 0.000 0.941 42 N CB 1.707 40.173 38.487 -0.035 0.000 1.120 42 N HN 0.280 nan 8.380 nan 0.000 0.505 43 S N 3.040 118.731 115.700 -0.016 0.000 2.469 43 S HA -0.063 4.408 4.470 0.003 0.000 0.238 43 S C 0.834 175.430 174.600 -0.006 0.000 0.998 43 S CA 0.665 58.860 58.200 -0.009 0.000 0.957 43 S CB -0.068 63.127 63.200 -0.007 0.000 0.764 43 S HN 0.549 nan 8.310 nan 0.000 0.514 44 N N 2.131 120.822 118.700 -0.014 0.000 2.383 44 N HA 0.336 5.078 4.740 0.003 0.000 0.192 44 N C 0.445 175.947 175.510 -0.013 0.000 1.141 44 N CA 0.567 53.608 53.050 -0.015 0.000 0.851 44 N CB 0.060 38.531 38.487 -0.027 0.000 0.976 44 N HN 0.607 nan 8.380 nan 0.000 0.465 45 A N 0.758 123.573 122.820 -0.009 0.000 2.520 45 A HA 0.197 4.518 4.320 0.003 0.000 0.235 45 A C 0.282 177.884 177.584 0.030 0.000 1.065 45 A CA -0.143 51.891 52.037 -0.005 0.000 0.764 45 A CB 0.148 19.148 19.000 0.000 0.000 1.002 45 A HN 0.155 nan 8.150 nan 0.000 0.502 46 L N 1.901 123.149 121.223 0.042 0.000 2.417 46 L HA 0.232 4.573 4.340 0.003 0.000 0.268 46 L C 0.230 177.263 176.870 0.272 0.000 1.158 46 L CA 0.193 55.120 54.840 0.146 0.000 0.819 46 L CB 0.554 42.699 42.059 0.143 0.000 1.112 46 L HN 0.456 nan 8.230 nan 0.000 0.458 47 I N 4.330 125.047 120.570 0.244 0.000 2.321 47 I HA 0.318 4.490 4.170 0.003 0.000 0.291 47 I C -2.118 174.050 176.117 0.086 0.000 0.998 47 I CA -2.574 58.828 61.300 0.171 0.000 1.227 47 I CB 1.016 39.107 38.000 0.152 0.000 1.368 47 I HN 0.358 nan 8.210 nan 0.000 0.466 48 P HA 0.130 nan 4.420 nan 0.000 0.277 48 P C -0.677 176.545 177.300 -0.130 0.000 1.240 48 P CA -0.561 62.272 63.100 -0.445 0.000 0.798 48 P CB 0.738 32.173 31.700 -0.441 0.000 0.979 49 N N 0.977 119.604 118.700 -0.121 0.000 2.405 49 N HA 0.208 4.950 4.740 0.003 0.000 0.260 49 N C 0.266 175.803 175.510 0.044 0.000 1.152 49 N CA 0.761 53.804 53.050 -0.013 0.000 0.948 49 N CB 0.100 38.553 38.487 -0.056 0.000 1.111 49 N HN 0.442 nan 8.380 nan 0.000 0.485 50 T N 0.733 115.315 114.554 0.048 0.000 2.775 50 T HA 0.156 4.508 4.350 0.003 0.000 0.320 50 T C -1.956 172.723 174.700 -0.034 0.000 1.597 50 T CA -0.731 61.357 62.100 -0.020 0.000 1.022 50 T CB 1.267 70.059 68.868 -0.128 0.000 1.485 50 T HN 0.203 nan 8.240 nan 0.000 0.494 51 D N 0.818 121.126 120.400 -0.153 0.000 2.268 51 D HA 0.618 5.260 4.640 0.003 0.000 0.249 51 D C -0.912 175.136 176.300 -0.419 0.000 1.008 51 D CA -0.035 53.883 54.000 -0.136 0.000 0.939 51 D CB 0.942 41.675 40.800 -0.113 0.000 1.170 51 D HN 0.324 nan 8.370 nan 0.000 0.468 52 F N 0.130 120.047 119.950 -0.054 0.000 2.493 52 F HA 0.318 4.847 4.527 0.003 0.000 0.329 52 F C 0.585 175.970 175.800 -0.691 0.000 1.126 52 F CA -0.544 57.302 58.000 -0.258 0.000 0.937 52 F CB 1.942 40.855 39.000 -0.145 0.000 1.146 52 F HN -0.105 nan 8.300 nan 0.000 0.442 53 T N 3.829 118.059 114.554 -0.541 0.000 2.859 53 T HA 0.639 4.991 4.350 0.003 0.000 0.281 53 T C -1.009 173.257 174.700 -0.724 0.000 1.005 53 T CA -0.476 61.286 62.100 -0.563 0.000 1.025 53 T CB 0.742 69.471 68.868 -0.232 0.000 0.977 53 T HN 0.143 nan 8.240 nan 0.000 0.458 54 F N 1.641 121.617 119.950 0.044 0.000 2.520 54 F HA 0.630 5.159 4.527 0.003 0.000 0.322 54 F C 0.294 176.257 175.800 0.272 0.000 1.103 54 F CA -1.208 56.851 58.000 0.098 0.000 0.926 54 F CB 1.758 40.825 39.000 0.112 0.000 1.154 54 F HN 0.300 nan 8.300 nan 0.000 0.453 55 K N 3.205 123.865 120.400 0.434 0.000 2.316 55 K HA 0.753 5.075 4.320 0.003 0.000 0.251 55 K C -1.750 174.972 176.600 0.203 0.000 0.934 55 K CA -0.701 55.772 56.287 0.311 0.000 0.802 55 K CB 2.427 35.026 32.500 0.164 0.000 1.171 55 K HN 0.832 nan 8.250 nan 0.000 0.426 56 I N 2.303 122.840 120.570 -0.054 0.000 2.465 56 I HA 0.341 4.513 4.170 0.003 0.000 0.291 56 I C -1.267 174.844 176.117 -0.010 0.000 1.014 56 I CA -0.315 60.841 61.300 -0.240 0.000 1.093 56 I CB 1.588 39.017 38.000 -0.951 0.000 1.267 56 I HN 0.726 nan 8.210 nan 0.000 0.431 57 E N 7.515 127.800 120.200 0.142 0.000 2.314 57 E HA 0.427 4.779 4.350 0.003 0.000 0.272 57 E C -2.590 174.172 176.600 0.269 0.000 0.884 57 E CA -2.209 54.303 56.400 0.187 0.000 0.753 57 E CB 2.386 32.160 29.700 0.124 0.000 1.213 57 E HN 0.300 nan 8.360 nan 0.000 0.432 58 P HA -0.072 nan 4.420 nan 0.000 0.264 58 P C -0.735 176.578 177.300 0.022 0.000 1.193 58 P CA 0.134 63.215 63.100 -0.031 0.000 0.763 58 P CB 0.373 32.062 31.700 -0.019 0.000 0.810 59 D N 2.469 122.875 120.400 0.011 0.000 2.358 59 D HA 0.020 4.662 4.640 0.003 0.000 0.258 59 D C 0.648 176.957 176.300 0.015 0.000 1.223 59 D CA 0.441 54.473 54.000 0.053 0.000 0.886 59 D CB 0.312 41.179 40.800 0.112 0.000 1.120 59 D HN 0.183 nan 8.370 nan 0.000 0.482 60 T N 1.643 116.207 114.554 0.016 0.000 3.043 60 T HA -0.092 4.260 4.350 0.003 0.000 0.263 60 T C 1.756 176.443 174.700 -0.021 0.000 1.094 60 T CA 1.337 63.438 62.100 0.001 0.000 1.127 60 T CB -0.046 68.828 68.868 0.011 0.000 0.905 60 T HN 0.626 nan 8.240 nan 0.000 0.490 61 T N -0.019 114.522 114.554 -0.023 0.000 3.118 61 T HA 0.126 4.478 4.350 0.003 0.000 0.260 61 T C 0.876 175.521 174.700 -0.092 0.000 1.139 61 T CA -0.207 61.869 62.100 -0.040 0.000 1.085 61 T CB -0.593 68.265 68.868 -0.017 0.000 0.934 61 T HN 0.201 nan 8.240 nan 0.000 0.518 62 V N 2.138 121.968 119.914 -0.140 0.000 2.637 62 V HA 0.287 4.409 4.120 0.003 0.000 0.296 62 V C -0.166 175.805 176.094 -0.206 0.000 1.046 62 V CA -0.725 61.419 62.300 -0.259 0.000 1.066 62 V CB 0.011 31.567 31.823 -0.445 0.000 0.968 62 V HN 0.455 nan 8.190 nan 0.000 0.483 63 N N 5.155 123.721 118.700 -0.223 0.000 2.402 63 N HA 0.139 4.881 4.740 0.003 0.000 0.259 63 N C -0.314 175.059 175.510 -0.229 0.000 1.167 63 N CA 0.056 52.996 53.050 -0.183 0.000 0.949 63 N CB 0.236 38.630 38.487 -0.154 0.000 1.212 63 N HN 0.709 nan 8.380 nan 0.000 0.493 64 E N 2.429 122.505 120.200 -0.206 0.000 1.795 64 E HA -0.048 4.304 4.350 0.003 0.000 0.261 64 E C -0.216 176.212 176.600 -0.287 0.000 1.238 64 E CA -0.122 56.115 56.400 -0.272 0.000 1.001 64 E CB 0.025 29.620 29.700 -0.175 0.000 1.065 64 E HN 0.630 nan 8.360 nan 0.000 0.418 65 D N 0.981 121.175 120.400 -0.343 0.000 2.475 65 D HA 0.089 4.731 4.640 0.003 0.000 0.286 65 D C 1.405 177.464 176.300 -0.402 0.000 1.205 65 D CA -0.406 53.422 54.000 -0.287 0.000 1.092 65 D CB -0.295 40.382 40.800 -0.206 0.000 1.147 65 D HN 0.143 nan 8.370 nan 0.000 0.575 66 G N -1.401 107.242 108.800 -0.263 0.000 2.448 66 G HA2 -0.186 3.776 3.960 0.003 0.000 0.218 66 G HA3 -0.186 3.776 3.960 0.003 0.000 0.218 66 G C 1.128 175.879 174.900 -0.248 0.000 1.135 66 G CA 0.438 45.417 45.100 -0.203 0.000 0.784 66 G HN 0.376 nan 8.290 nan 0.000 0.543 67 N N -0.338 118.184 118.700 -0.296 0.000 2.510 67 N HA 0.127 4.869 4.740 0.003 0.000 0.186 67 N C 0.410 175.734 175.510 -0.310 0.000 1.051 67 N CA 0.293 53.228 53.050 -0.191 0.000 0.877 67 N CB 0.413 38.849 38.487 -0.084 0.000 1.183 67 N HN 0.197 nan 8.380 nan 0.000 0.443 68 K N 0.408 120.544 120.400 -0.441 0.000 2.201 68 K HA 0.350 4.672 4.320 0.003 0.000 0.278 68 K C -1.034 175.155 176.600 -0.684 0.000 1.027 68 K CA -0.193 55.889 56.287 -0.342 0.000 0.909 68 K CB 0.994 33.314 32.500 -0.299 0.000 1.062 68 K HN -0.105 nan 8.250 nan 0.000 0.465 69 F N 1.307 121.115 119.950 -0.237 0.000 2.563 69 F HA 0.336 4.865 4.527 0.004 0.000 0.316 69 F C 0.316 176.066 175.800 -0.083 0.000 1.076 69 F CA -1.130 56.716 58.000 -0.255 0.000 0.921 69 F CB 1.476 40.122 39.000 -0.590 0.000 1.209 69 F HN 0.170 nan 8.300 nan 0.000 0.462 70 K N 1.241 121.724 120.400 0.138 0.000 2.489 70 K HA 0.249 4.571 4.320 0.003 0.000 0.278 70 K C 0.578 177.258 176.600 0.134 0.000 1.000 70 K CA 0.001 56.342 56.287 0.090 0.000 1.012 70 K CB 0.268 32.806 32.500 0.063 0.000 0.903 70 K HN 0.856 nan 8.250 nan 0.000 0.485 71 G N 1.210 109.928 108.800 -0.136 0.000 2.630 71 G HA2 0.125 4.087 3.960 0.003 0.000 0.236 71 G HA3 0.125 4.087 3.960 0.003 0.000 0.236 71 G C -0.371 174.485 174.900 -0.074 0.000 1.248 71 G CA -0.712 44.092 45.100 -0.494 0.000 0.844 71 G HN 0.359 nan 8.290 nan 0.000 0.588 72 V N 1.661 121.660 119.914 0.141 0.000 2.406 72 V HA 0.476 4.598 4.120 0.003 0.000 0.272 72 V C 1.026 177.245 176.094 0.208 0.000 1.043 72 V CA -0.598 61.754 62.300 0.087 0.000 0.915 72 V CB 0.638 32.351 31.823 -0.184 0.000 0.988 72 V HN 1.047 nan 8.190 nan 0.000 0.466 73 A N 5.962 128.856 122.820 0.124 0.000 2.567 73 A HA 0.342 4.664 4.320 0.003 0.000 0.240 73 A C -0.172 177.436 177.584 0.040 0.000 1.053 73 A CA -0.041 52.068 52.037 0.121 0.000 0.755 73 A CB -0.236 18.798 19.000 0.057 0.000 0.978 73 A HN 0.686 nan 8.150 nan 0.000 0.507 74 L N 2.487 123.712 121.223 0.002 0.000 2.436 74 L HA 0.137 4.479 4.340 0.003 0.000 0.265 74 L C 1.801 178.631 176.870 -0.067 0.000 1.168 74 L CA 0.295 55.071 54.840 -0.107 0.000 0.815 74 L CB 0.217 42.136 42.059 -0.234 0.000 1.109 74 L HN 0.831 nan 8.230 nan 0.000 0.462 75 N N -0.042 118.613 118.700 -0.076 0.000 2.244 75 N HA -0.058 4.683 4.740 0.003 0.000 0.183 75 N C -0.346 175.146 175.510 -0.031 0.000 1.016 75 N CA 1.061 54.082 53.050 -0.048 0.000 0.866 75 N CB 0.316 38.773 38.487 -0.050 0.000 0.980 75 N HN 0.599 nan 8.380 nan 0.000 0.430 76 T N 2.048 116.582 114.554 -0.033 0.000 3.241 76 T HA 0.213 4.565 4.350 0.003 0.000 0.387 76 T C -2.119 172.609 174.700 0.046 0.000 1.451 76 T CA -1.054 61.048 62.100 0.003 0.000 1.363 76 T CB 2.004 70.873 68.868 0.001 0.000 1.074 76 T HN 0.163 nan 8.240 nan 0.000 0.598 77 P HA 0.219 nan 4.420 nan 0.000 0.253 77 P C -0.095 177.335 177.300 0.216 0.000 1.260 77 P CA 0.072 63.206 63.100 0.057 0.000 0.800 77 P CB 0.350 32.063 31.700 0.022 0.000 1.162 78 M N -1.065 118.674 119.600 0.232 0.000 2.464 78 M HA 0.437 4.918 4.480 0.003 0.000 0.308 78 M C -0.269 176.130 176.300 0.165 0.000 1.127 78 M CA -0.307 55.145 55.300 0.252 0.000 0.913 78 M CB 3.002 35.672 32.600 0.116 0.000 1.689 78 M HN -0.297 nan 8.290 nan 0.000 0.445 79 T N 1.559 116.168 114.554 0.091 0.000 2.812 79 T HA 0.775 5.127 4.350 0.003 0.000 0.294 79 T C -1.935 172.764 174.700 -0.003 0.000 1.159 79 T CA -0.630 61.441 62.100 -0.048 0.000 1.008 79 T CB 2.186 70.883 68.868 -0.285 0.000 1.289 79 T HN 0.843 nan 8.240 nan 0.000 0.514 80 K N -0.035 120.366 120.400 0.001 0.000 2.579 80 K HA 0.721 5.043 4.320 0.003 0.000 0.284 80 K C -1.490 175.153 176.600 0.072 0.000 0.990 80 K CA -0.955 55.314 56.287 -0.029 0.000 0.880 80 K CB 1.477 33.922 32.500 -0.092 0.000 1.488 80 K HN 0.541 nan 8.250 nan 0.000 0.425 81 V N -1.757 118.232 119.914 0.125 0.000 2.815 81 V HA 0.716 4.837 4.120 0.003 0.000 0.314 81 V C -0.830 175.328 176.094 0.107 0.000 1.064 81 V CA -0.464 61.912 62.300 0.128 0.000 0.952 81 V CB 1.664 33.612 31.823 0.209 0.000 1.020 81 V HN 0.858 nan 8.190 nan 0.000 0.439 82 T N 3.011 117.565 114.554 -0.001 0.000 2.841 82 T HA 0.684 5.035 4.350 0.003 0.000 0.283 82 T C -1.253 173.388 174.700 -0.099 0.000 1.000 82 T CA -0.060 62.049 62.100 0.015 0.000 0.977 82 T CB 1.144 70.003 68.868 -0.015 0.000 0.979 82 T HN 0.652 nan 8.240 nan 0.000 0.446 83 Y N 1.469 121.817 120.300 0.080 0.000 2.468 83 Y HA 0.622 5.174 4.550 0.003 0.000 0.342 83 Y C 1.028 176.946 175.900 0.029 0.000 1.021 83 Y CA -0.678 57.469 58.100 0.077 0.000 1.079 83 Y CB 2.107 40.647 38.460 0.134 0.000 1.226 83 Y HN 0.761 nan 8.280 nan 0.000 0.460 84 T N -2.710 111.942 114.554 0.164 0.000 2.887 84 T HA 0.313 4.665 4.350 0.003 0.000 0.292 84 T C 0.358 175.116 174.700 0.098 0.000 1.087 84 T CA -0.987 61.166 62.100 0.089 0.000 1.009 84 T CB 1.301 70.194 68.868 0.042 0.000 1.203 84 T HN 0.684 nan 8.240 nan 0.000 0.518 85 N N 0.662 119.400 118.700 0.063 0.000 2.192 85 N HA -0.182 4.560 4.740 0.003 0.000 0.188 85 N C 1.868 177.430 175.510 0.087 0.000 1.013 85 N CA 1.425 54.525 53.050 0.084 0.000 0.863 85 N CB -0.176 38.359 38.487 0.079 0.000 0.990 85 N HN 0.763 nan 8.380 nan 0.000 0.430 86 S N 0.040 115.780 115.700 0.066 0.000 2.555 86 S HA -0.019 4.452 4.470 0.003 0.000 0.230 86 S C 1.020 175.656 174.600 0.060 0.000 0.978 86 S CA 0.612 58.844 58.200 0.055 0.000 0.934 86 S CB 0.158 63.380 63.200 0.037 0.000 0.766 86 S HN 0.167 nan 8.310 nan 0.000 0.533 87 D N 1.608 122.059 120.400 0.084 0.000 2.348 87 D HA 0.026 4.668 4.640 0.003 0.000 0.216 87 D C 0.678 177.039 176.300 0.102 0.000 0.970 87 D CA 0.495 54.555 54.000 0.099 0.000 0.889 87 D CB -0.084 40.816 40.800 0.167 0.000 0.912 87 D HN 0.542 nan 8.370 nan 0.000 0.524 88 K N 0.107 120.564 120.400 0.095 0.000 2.451 88 K HA 0.137 4.459 4.320 0.003 0.000 0.280 88 K C 1.054 177.689 176.600 0.058 0.000 1.020 88 K CA 0.896 57.231 56.287 0.080 0.000 1.008 88 K CB 0.453 32.999 32.500 0.077 0.000 0.917 88 K HN 0.161 nan 8.250 nan 0.000 0.478 89 G N 2.538 111.368 108.800 0.051 0.000 2.241 89 G HA2 -0.250 3.711 3.960 0.003 0.000 0.244 89 G HA3 -0.250 3.711 3.960 0.003 0.000 0.244 89 G C 0.524 175.446 174.900 0.037 0.000 0.998 89 G CA 0.069 45.191 45.100 0.037 0.000 0.621 89 G HN 0.937 nan 8.290 nan 0.000 0.519 90 G N 0.138 108.967 108.800 0.049 0.000 2.468 90 G HA2 0.490 4.452 3.960 0.003 0.000 0.264 90 G HA3 0.490 4.452 3.960 0.003 0.000 0.264 90 G C 1.519 176.448 174.900 0.049 0.000 1.460 90 G CA 1.337 46.465 45.100 0.045 0.000 1.060 90 G HN 1.393 nan 8.290 nan 0.000 0.543 91 S N -1.458 114.272 115.700 0.049 0.000 2.486 91 S HA -0.019 4.453 4.470 0.003 0.000 0.220 91 S C 1.235 175.884 174.600 0.081 0.000 1.011 91 S CA 0.989 59.218 58.200 0.049 0.000 0.921 91 S CB -0.135 63.084 63.200 0.032 0.000 0.785 91 S HN 0.615 nan 8.310 nan 0.000 0.517 92 N N 0.768 119.547 118.700 0.132 0.000 2.778 92 N HA -0.118 4.623 4.740 0.003 0.000 0.249 92 N C -0.851 174.820 175.510 0.268 0.000 1.069 92 N CA 1.539 54.746 53.050 0.261 0.000 0.831 92 N CB -2.211 36.383 38.487 0.178 0.000 1.142 92 N HN 0.542 nan 8.380 nan 0.000 0.573 93 T N 0.873 115.511 114.554 0.139 0.000 2.795 93 T HA 0.559 4.911 4.350 0.003 0.000 0.282 93 T C 0.386 175.106 174.700 0.033 0.000 0.980 93 T CA -0.299 61.859 62.100 0.097 0.000 1.012 93 T CB 2.128 71.023 68.868 0.045 0.000 0.936 93 T HN 0.025 nan 8.240 nan 0.000 0.457 94 K N 1.512 121.927 120.400 0.025 0.000 2.477 94 K HA 0.662 4.983 4.320 0.003 0.000 0.255 94 K C -0.468 176.133 176.600 0.001 0.000 0.952 94 K CA -0.856 55.401 56.287 -0.050 0.000 0.826 94 K CB 2.034 34.414 32.500 -0.199 0.000 1.331 94 K HN 0.712 nan 8.250 nan 0.000 0.437 95 T N -1.229 113.313 114.554 -0.020 0.000 2.885 95 T HA 0.871 5.222 4.350 0.003 0.000 0.285 95 T C -0.533 174.157 174.700 -0.017 0.000 1.019 95 T CA -0.830 61.255 62.100 -0.024 0.000 1.010 95 T CB 1.853 70.695 68.868 -0.043 0.000 1.022 95 T HN 0.555 nan 8.240 nan 0.000 0.466 96 A N 1.379 124.177 122.820 -0.038 0.000 2.437 96 A HA 0.915 5.236 4.320 0.003 0.000 0.288 96 A C -0.764 176.727 177.584 -0.155 0.000 1.201 96 A CA -0.913 51.082 52.037 -0.070 0.000 0.795 96 A CB 1.520 20.516 19.000 -0.005 0.000 1.359 96 A HN 0.966 nan 8.150 nan 0.000 0.435 97 E N -0.663 119.408 120.200 -0.215 0.000 2.343 97 E HA 0.559 4.910 4.350 0.003 0.000 0.278 97 E C -2.002 174.418 176.600 -0.300 0.000 0.910 97 E CA -0.432 55.856 56.400 -0.186 0.000 0.757 97 E CB 1.465 31.121 29.700 -0.074 0.000 1.218 97 E HN 0.416 nan 8.360 nan 0.000 0.435 98 F N 1.698 121.644 119.950 -0.006 0.000 2.421 98 F HA 0.289 4.818 4.527 0.003 0.000 0.337 98 F C 0.299 176.035 175.800 -0.108 0.000 1.105 98 F CA -0.620 57.319 58.000 -0.101 0.000 1.049 98 F CB 1.227 40.133 39.000 -0.156 0.000 1.139 98 F HN 0.259 nan 8.300 nan 0.000 0.479 99 D N 2.509 122.903 120.400 -0.009 0.000 2.303 99 D HA 0.256 4.898 4.640 0.003 0.000 0.236 99 D C -0.320 175.877 176.300 -0.172 0.000 1.068 99 D CA -0.216 53.775 54.000 -0.014 0.000 0.830 99 D CB 0.566 41.362 40.800 -0.007 0.000 1.109 99 D HN 0.329 nan 8.370 nan 0.000 0.496 100 F N 1.270 121.245 119.950 0.042 0.000 2.639 100 F HA 0.051 4.579 4.527 0.002 0.000 0.302 100 F C 2.312 178.155 175.800 0.071 0.000 1.097 100 F CA -0.174 57.856 58.000 0.050 0.000 1.294 100 F CB 0.317 39.366 39.000 0.081 0.000 1.027 100 F HN 0.331 nan 8.300 nan 0.000 0.550 101 S N -0.632 115.168 115.700 0.167 0.000 2.428 101 S HA -0.122 4.349 4.470 0.003 0.000 0.230 101 S C 1.486 176.121 174.600 0.059 0.000 1.014 101 S CA 0.970 59.237 58.200 0.113 0.000 0.957 101 S CB -0.267 62.975 63.200 0.070 0.000 0.784 101 S HN 0.487 nan 8.310 nan 0.000 0.499 102 E N 0.862 121.071 120.200 0.015 0.000 2.474 102 E HA 0.177 4.529 4.350 0.003 0.000 0.194 102 E C -0.560 175.994 176.600 -0.077 0.000 1.041 102 E CA -0.168 56.215 56.400 -0.029 0.000 0.874 102 E CB 0.453 30.129 29.700 -0.040 0.000 0.914 102 E HN 0.307 nan 8.360 nan 0.000 0.498 103 V N 2.612 122.467 119.914 -0.099 0.000 2.479 103 V HA -0.020 4.102 4.120 0.003 0.000 0.281 103 V C 0.436 176.273 176.094 -0.427 0.000 1.031 103 V CA 0.355 62.475 62.300 -0.300 0.000 1.038 103 V CB 0.876 32.474 31.823 -0.374 0.000 0.981 103 V HN 0.082 nan 8.190 nan 0.000 0.478 104 T N 7.237 121.552 114.554 -0.397 0.000 2.727 104 T HA 0.393 4.744 4.350 0.003 0.000 0.295 104 T C -0.356 174.056 174.700 -0.480 0.000 0.915 104 T CA 0.193 62.113 62.100 -0.300 0.000 1.066 104 T CB -0.423 68.347 68.868 -0.164 0.000 0.891 104 T HN 0.312 nan 8.240 nan 0.000 0.516 105 F N 1.875 121.733 119.950 -0.153 0.000 2.404 105 F HA 0.315 4.844 4.527 0.003 0.000 0.354 105 F C 1.538 177.273 175.800 -0.109 0.000 1.122 105 F CA -0.981 56.866 58.000 -0.255 0.000 1.080 105 F CB 1.130 39.876 39.000 -0.424 0.000 1.131 105 F HN 0.588 nan 8.300 nan 0.000 0.471 106 E N 1.985 122.225 120.200 0.067 0.000 2.152 106 E HA -0.092 4.260 4.350 0.003 0.000 0.192 106 E C 0.109 176.781 176.600 0.120 0.000 0.983 106 E CA 0.808 57.251 56.400 0.071 0.000 0.818 106 E CB 0.228 29.947 29.700 0.030 0.000 0.758 106 E HN 0.570 nan 8.360 nan 0.000 0.467 107 K N -0.234 120.242 120.400 0.127 0.000 2.556 107 K HA 0.417 4.738 4.320 0.003 0.000 0.274 107 K C -3.209 173.520 176.600 0.214 0.000 0.966 107 K CA -2.199 54.185 56.287 0.160 0.000 0.865 107 K CB 1.688 34.249 32.500 0.102 0.000 1.444 107 K HN -0.344 nan 8.250 nan 0.000 0.433 108 P HA 0.243 nan 4.420 nan 0.000 0.266 108 P C -0.436 177.013 177.300 0.248 0.000 1.195 108 P CA 0.289 63.531 63.100 0.236 0.000 0.768 108 P CB 0.901 32.739 31.700 0.229 0.000 0.838 109 G N 0.367 109.308 108.800 0.234 0.000 2.322 109 G HA2 0.342 4.303 3.960 0.003 0.000 0.295 109 G HA3 0.342 4.303 3.960 0.003 0.000 0.295 109 G C -1.805 173.087 174.900 -0.012 0.000 1.369 109 G CA -0.632 44.560 45.100 0.153 0.000 0.821 109 G HN 0.304 nan 8.290 nan 0.000 0.536 110 V N 0.816 120.647 119.914 -0.138 0.000 2.350 110 V HA 0.495 4.617 4.120 0.003 0.000 0.276 110 V C -0.990 175.002 176.094 -0.169 0.000 1.028 110 V CA -0.541 61.574 62.300 -0.308 0.000 0.860 110 V CB 0.430 31.983 31.823 -0.450 0.000 0.990 110 V HN 0.523 nan 8.190 nan 0.000 0.453 111 Y N 4.075 124.295 120.300 -0.134 0.000 2.331 111 Y HA 0.585 5.136 4.550 0.003 0.000 0.338 111 Y C -0.324 175.526 175.900 -0.083 0.000 0.992 111 Y CA -0.689 57.445 58.100 0.056 0.000 1.121 111 Y CB 1.291 39.835 38.460 0.140 0.000 1.184 111 Y HN 0.530 nan 8.280 nan 0.000 0.469 112 Y N 2.967 123.246 120.300 -0.035 0.000 2.341 112 Y HA 0.485 5.036 4.550 0.003 0.000 0.337 112 Y C -0.863 174.908 175.900 -0.216 0.000 1.014 112 Y CA -1.092 56.984 58.100 -0.040 0.000 1.111 112 Y CB 0.816 39.259 38.460 -0.029 0.000 1.194 112 Y HN 0.486 nan 8.280 nan 0.000 0.462 113 Y N 0.798 121.207 120.300 0.181 0.000 2.605 113 Y HA 0.565 5.117 4.550 0.002 0.000 0.343 113 Y C -0.517 175.441 175.900 0.098 0.000 1.036 113 Y CA -1.634 56.550 58.100 0.140 0.000 1.065 113 Y CB 1.939 40.475 38.460 0.128 0.000 1.288 113 Y HN 0.277 nan 8.280 nan 0.000 0.481 114 K N 1.431 121.989 120.400 0.265 0.000 2.292 114 K HA 0.678 5.000 4.320 0.003 0.000 0.257 114 K C -1.539 175.182 176.600 0.202 0.000 0.940 114 K CA -0.859 55.547 56.287 0.197 0.000 0.811 114 K CB 2.356 34.950 32.500 0.157 0.000 1.120 114 K HN 0.309 nan 8.250 nan 0.000 0.428 115 V N 2.872 122.934 119.914 0.247 0.000 2.384 115 V HA 0.349 4.471 4.120 0.003 0.000 0.287 115 V C 0.038 176.441 176.094 0.515 0.000 1.020 115 V CA -0.523 61.972 62.300 0.326 0.000 0.850 115 V CB 1.401 33.423 31.823 0.332 0.000 0.987 115 V HN 0.996 nan 8.190 nan 0.000 0.436 116 T N 0.903 115.726 114.554 0.448 0.000 2.907 116 T HA 0.654 5.005 4.350 0.003 0.000 0.290 116 T C -0.707 174.075 174.700 0.137 0.000 1.066 116 T CA -0.820 61.519 62.100 0.399 0.000 1.012 116 T CB 2.347 71.361 68.868 0.243 0.000 1.184 116 T HN 0.637 nan 8.240 nan 0.000 0.522 117 E N 0.430 120.526 120.200 -0.174 0.000 2.175 117 E HA 0.227 4.579 4.350 0.003 0.000 0.278 117 E C -0.687 175.886 176.600 -0.044 0.000 0.969 117 E CA -0.582 55.689 56.400 -0.214 0.000 0.796 117 E CB 0.802 30.259 29.700 -0.405 0.000 1.104 117 E HN 0.507 nan 8.360 nan 0.000 0.395 118 E N 3.888 124.047 120.200 -0.067 0.000 2.167 118 E HA 0.099 4.450 4.350 0.003 0.000 0.284 118 E C -0.765 175.763 176.600 -0.120 0.000 1.016 118 E CA -0.439 55.921 56.400 -0.066 0.000 0.817 118 E CB 1.203 30.866 29.700 -0.062 0.000 1.080 118 E HN 0.406 nan 8.360 nan 0.000 0.397 119 K N 3.551 123.840 120.400 -0.185 0.000 2.229 119 K HA 0.257 4.578 4.320 0.003 0.000 0.247 119 K C 1.037 177.440 176.600 -0.330 0.000 1.117 119 K CA -0.122 55.897 56.287 -0.446 0.000 1.036 119 K CB -0.170 31.885 32.500 -0.741 0.000 1.654 119 K HN 0.424 nan 8.250 nan 0.000 0.405 120 I N -2.293 118.130 120.570 -0.245 0.000 2.499 120 I HA 0.105 4.277 4.170 0.003 0.000 0.243 120 I C -0.069 175.959 176.117 -0.149 0.000 1.085 120 I CA 0.173 61.377 61.300 -0.159 0.000 1.422 120 I CB 0.103 38.036 38.000 -0.112 0.000 1.165 120 I HN 0.203 nan 8.210 nan 0.000 0.440 121 D N 3.494 123.805 120.400 -0.148 0.000 2.467 121 D HA 0.307 4.949 4.640 0.003 0.000 0.220 121 D C -0.658 175.576 176.300 -0.110 0.000 1.103 121 D CA -0.130 53.816 54.000 -0.090 0.000 0.886 121 D CB 1.256 42.029 40.800 -0.045 0.000 1.025 121 D HN 0.221 nan 8.370 nan 0.000 0.514 122 K N 1.099 121.428 120.400 -0.120 0.000 2.339 122 K HA 0.274 4.596 4.320 0.003 0.000 0.286 122 K C -0.161 176.444 176.600 0.010 0.000 1.050 122 K CA -0.438 55.793 56.287 -0.093 0.000 0.956 122 K CB 1.476 33.910 32.500 -0.110 0.000 0.990 122 K HN 0.099 nan 8.250 nan 0.000 0.475 123 V N 6.168 126.120 119.914 0.063 0.000 2.465 123 V HA 0.164 4.286 4.120 0.003 0.000 0.279 123 V C -2.083 173.910 176.094 -0.168 0.000 1.045 123 V CA -2.203 59.941 62.300 -0.260 0.000 0.938 123 V CB 1.025 32.632 31.823 -0.360 0.000 0.986 123 V HN 0.670 nan 8.190 nan 0.000 0.467 124 P HA 0.183 nan 4.420 nan 0.000 0.264 124 P C 0.967 178.236 177.300 -0.052 0.000 1.183 124 P CA 1.327 64.376 63.100 -0.085 0.000 0.763 124 P CB 0.512 32.180 31.700 -0.054 0.000 0.807 125 G N 1.224 110.019 108.800 -0.009 0.000 2.179 125 G HA2 -0.213 3.748 3.960 0.003 0.000 0.260 125 G HA3 -0.213 3.748 3.960 0.003 0.000 0.260 125 G C 0.035 174.923 174.900 -0.021 0.000 0.977 125 G CA -0.057 45.039 45.100 -0.006 0.000 0.641 125 G HN 0.535 nan 8.290 nan 0.000 0.533 126 V N 1.112 121.007 119.914 -0.031 0.000 2.407 126 V HA 0.680 4.802 4.120 0.003 0.000 0.278 126 V C 0.625 176.683 176.094 -0.060 0.000 1.037 126 V CA 0.175 62.411 62.300 -0.107 0.000 0.900 126 V CB 1.708 33.381 31.823 -0.251 0.000 0.983 126 V HN 0.462 nan 8.190 nan 0.000 0.459 127 S N 4.771 120.420 115.700 -0.085 0.000 2.438 127 S HA 0.572 5.043 4.470 0.003 0.000 0.293 127 S C -0.903 173.672 174.600 -0.043 0.000 1.141 127 S CA -0.448 57.761 58.200 0.015 0.000 1.080 127 S CB 0.071 63.286 63.200 0.025 0.000 0.978 127 S HN 0.467 nan 8.310 nan 0.000 0.479 128 Y N 2.826 123.182 120.300 0.093 0.000 2.304 128 Y HA 0.250 4.802 4.550 0.003 0.000 0.328 128 Y C 0.867 176.841 175.900 0.124 0.000 1.123 128 Y CA -0.588 57.588 58.100 0.127 0.000 1.218 128 Y CB 0.580 39.113 38.460 0.122 0.000 1.207 128 Y HN 0.575 nan 8.280 nan 0.000 0.495 129 D N 1.695 122.260 120.400 0.275 0.000 2.401 129 D HA -0.026 4.615 4.640 0.003 0.000 0.254 129 D C 0.839 177.335 176.300 0.326 0.000 1.192 129 D CA 0.360 54.540 54.000 0.300 0.000 0.885 129 D CB 0.959 42.017 40.800 0.430 0.000 1.147 129 D HN 0.759 nan 8.370 nan 0.000 0.478 130 T N -0.412 114.291 114.554 0.249 0.000 3.105 130 T HA 0.067 4.419 4.350 0.003 0.000 0.253 130 T C 0.797 175.628 174.700 0.219 0.000 1.047 130 T CA -0.410 61.816 62.100 0.210 0.000 0.944 130 T CB -0.184 68.768 68.868 0.139 0.000 1.016 130 T HN 0.223 nan 8.240 nan 0.000 0.544 131 T N 3.018 117.728 114.554 0.260 0.000 2.946 131 T HA 0.203 4.555 4.350 0.003 0.000 0.312 131 T C 0.120 174.968 174.700 0.247 0.000 1.066 131 T CA 0.179 62.364 62.100 0.141 0.000 1.138 131 T CB 0.710 69.554 68.868 -0.039 0.000 1.014 131 T HN 0.383 nan 8.240 nan 0.000 0.544 132 S N 2.554 118.295 115.700 0.068 0.000 2.530 132 S HA 0.478 4.950 4.470 0.003 0.000 0.322 132 S C -1.139 173.452 174.600 -0.015 0.000 1.085 132 S CA -0.802 57.477 58.200 0.132 0.000 1.096 132 S CB 0.083 63.350 63.200 0.112 0.000 0.988 132 S HN 0.504 nan 8.310 nan 0.000 0.466 133 Y N 2.685 123.029 120.300 0.074 0.000 2.308 133 Y HA 0.325 4.876 4.550 0.003 0.000 0.329 133 Y C 1.269 177.129 175.900 -0.066 0.000 1.111 133 Y CA -0.347 57.731 58.100 -0.037 0.000 1.179 133 Y CB 1.248 39.667 38.460 -0.068 0.000 1.201 133 Y HN 0.437 nan 8.280 nan 0.000 0.483 134 T N 3.630 118.121 114.554 -0.104 0.000 2.806 134 T HA 0.460 4.812 4.350 0.003 0.000 0.290 134 T C -0.583 173.903 174.700 -0.355 0.000 0.966 134 T CA -0.554 61.402 62.100 -0.239 0.000 1.060 134 T CB 0.641 69.244 68.868 -0.441 0.000 0.927 134 T HN 0.296 nan 8.240 nan 0.000 0.485 135 V N 4.320 124.173 119.914 -0.103 0.000 2.487 135 V HA 0.322 4.444 4.120 0.003 0.000 0.298 135 V C -0.265 175.783 176.094 -0.076 0.000 1.028 135 V CA -0.838 61.424 62.300 -0.063 0.000 0.860 135 V CB 1.783 33.629 31.823 0.037 0.000 0.991 135 V HN 0.831 nan 8.190 nan 0.000 0.427 136 Q N 3.401 123.118 119.800 -0.139 0.000 2.340 136 Q HA 0.500 4.842 4.340 0.003 0.000 0.259 136 Q C -0.879 175.014 176.000 -0.178 0.000 0.964 136 Q CA -0.486 55.128 55.803 -0.315 0.000 0.900 136 Q CB 2.233 30.802 28.738 -0.281 0.000 1.228 136 Q HN 0.589 nan 8.270 nan 0.000 0.449 137 V N 4.303 124.090 119.914 -0.212 0.000 2.334 137 V HA 0.086 4.208 4.120 0.003 0.000 0.267 137 V C 0.020 175.917 176.094 -0.329 0.000 1.040 137 V CA -0.536 61.589 62.300 -0.292 0.000 0.866 137 V CB 0.075 31.688 31.823 -0.350 0.000 1.019 137 V HN 0.735 nan 8.190 nan 0.000 0.468 138 H N 3.748 122.507 119.070 -0.520 0.000 2.944 138 H HA 0.268 4.825 4.556 0.003 0.000 0.278 138 H C -0.515 174.563 175.328 -0.416 0.000 1.083 138 H CA -0.262 55.460 56.048 -0.542 0.000 1.479 138 H CB 1.484 30.584 29.762 -1.103 0.000 1.486 138 H HN 0.374 nan 8.280 nan 0.000 0.493 139 V N 6.750 126.535 119.914 -0.214 0.000 2.334 139 V HA 0.123 4.245 4.120 0.003 0.000 0.281 139 V C -0.137 175.941 176.094 -0.026 0.000 1.016 139 V CA -0.512 61.644 62.300 -0.240 0.000 0.832 139 V CB 0.979 32.493 31.823 -0.515 0.000 0.999 139 V HN 0.429 nan 8.190 nan 0.000 0.439 140 L N 3.739 124.967 121.223 0.009 0.000 2.330 140 L HA 0.512 4.854 4.340 0.003 0.000 0.271 140 L C -0.132 176.823 176.870 0.142 0.000 1.013 140 L CA -0.300 54.605 54.840 0.109 0.000 0.816 140 L CB 1.515 43.643 42.059 0.115 0.000 1.287 140 L HN 0.673 nan 8.230 nan 0.000 0.435 141 W N 3.725 125.049 121.300 0.040 0.000 2.308 141 W HA 0.049 4.710 4.660 0.001 0.000 0.324 141 W C -0.347 176.195 176.519 0.037 0.000 1.387 141 W CA 0.081 57.450 57.345 0.040 0.000 1.250 141 W CB 0.690 30.175 29.460 0.042 0.000 1.257 141 W HN 0.503 nan 8.180 nan 0.000 0.554 142 N N 4.583 122.880 118.700 -0.673 0.000 2.446 142 N HA 0.025 4.767 4.740 0.003 0.000 0.265 142 N C 0.540 175.699 175.510 -0.584 0.000 0.975 142 N CA -0.033 52.747 53.050 -0.450 0.000 0.928 142 N CB 1.194 39.503 38.487 -0.296 0.000 1.160 142 N HN 0.530 nan 8.380 nan 0.000 0.495 143 E N 2.069 122.152 120.200 -0.195 0.000 2.106 143 E HA -0.176 4.176 4.350 0.003 0.000 0.192 143 E C 0.607 177.181 176.600 -0.044 0.000 0.984 143 E CA 1.341 57.737 56.400 -0.007 0.000 0.806 143 E CB 0.398 30.173 29.700 0.126 0.000 0.750 143 E HN 0.610 nan 8.360 nan 0.000 0.458 144 E N 0.933 121.092 120.200 -0.068 0.000 2.012 144 E HA -0.198 4.153 4.350 0.003 0.000 0.197 144 E C 1.885 178.435 176.600 -0.085 0.000 1.007 144 E CA 1.307 57.674 56.400 -0.054 0.000 0.816 144 E CB -0.110 29.562 29.700 -0.047 0.000 0.762 144 E HN 0.222 nan 8.360 nan 0.000 0.451 145 Q N 0.012 119.725 119.800 -0.145 0.000 2.472 145 Q HA 0.015 4.357 4.340 0.003 0.000 0.208 145 Q C -0.112 175.759 176.000 -0.215 0.000 0.958 145 Q CA 0.199 55.908 55.803 -0.156 0.000 0.932 145 Q CB 0.182 28.824 28.738 -0.160 0.000 1.007 145 Q HN 0.274 nan 8.270 nan 0.000 0.508 146 Q N 0.579 120.198 119.800 -0.302 0.000 2.457 146 Q HA -0.220 4.122 4.340 0.003 0.000 0.283 146 Q C -0.723 174.915 176.000 -0.602 0.000 1.234 146 Q CA 1.099 56.716 55.803 -0.310 0.000 0.877 146 Q CB -1.310 27.425 28.738 -0.004 0.000 1.250 146 Q HN 0.445 nan 8.270 nan 0.000 0.481 147 K N -2.532 117.251 120.400 -1.029 0.000 2.548 147 K HA 0.696 5.017 4.320 0.003 0.000 0.282 147 K C -3.354 172.806 176.600 -0.733 0.000 1.006 147 K CA -2.186 53.647 56.287 -0.756 0.000 0.892 147 K CB 2.034 34.381 32.500 -0.254 0.000 1.499 147 K HN -0.309 nan 8.250 nan 0.000 0.433 148 P HA 0.207 nan 4.420 nan 0.000 0.282 148 P C -1.007 176.281 177.300 -0.020 0.000 1.262 148 P CA -0.510 62.600 63.100 0.016 0.000 0.773 148 P CB 1.102 32.922 31.700 0.201 0.000 0.879 149 V N 3.256 123.132 119.914 -0.062 0.000 2.487 149 V HA 0.519 4.641 4.120 0.003 0.000 0.298 149 V C 0.288 176.319 176.094 -0.104 0.000 1.028 149 V CA -1.162 61.108 62.300 -0.051 0.000 0.860 149 V CB 1.693 33.470 31.823 -0.076 0.000 0.991 149 V HN 0.642 nan 8.190 nan 0.000 0.427 150 A N 3.700 126.450 122.820 -0.116 0.000 2.540 150 A HA 0.310 4.632 4.320 0.003 0.000 0.264 150 A C 1.092 178.625 177.584 -0.084 0.000 1.080 150 A CA 0.838 52.758 52.037 -0.195 0.000 0.776 150 A CB -0.167 18.800 19.000 -0.054 0.000 1.011 150 A HN 0.947 nan 8.150 nan 0.000 0.514 151 T N 1.362 115.861 114.554 -0.092 0.000 3.056 151 T HA 0.322 4.674 4.350 0.003 0.000 0.243 151 T C -0.047 174.733 174.700 0.134 0.000 0.995 151 T CA 1.420 63.538 62.100 0.030 0.000 1.091 151 T CB -0.013 68.904 68.868 0.082 0.000 0.990 151 T HN 0.886 nan 8.240 nan 0.000 0.464 152 Y N -0.538 119.730 120.300 -0.053 0.000 2.609 152 Y HA 0.745 5.297 4.550 0.003 0.000 0.336 152 Y C -2.058 173.797 175.900 -0.075 0.000 1.129 152 Y CA -1.982 56.069 58.100 -0.081 0.000 1.040 152 Y CB 0.914 39.303 38.460 -0.118 0.000 1.310 152 Y HN -0.088 nan 8.280 nan 0.000 0.460 153 I N 3.201 123.807 120.570 0.060 0.000 2.466 153 I HA 0.571 4.743 4.170 0.003 0.000 0.289 153 I C -1.203 174.957 176.117 0.072 0.000 1.026 153 I CA -1.190 60.090 61.300 -0.033 0.000 1.078 153 I CB 2.089 40.014 38.000 -0.125 0.000 1.249 153 I HN 0.514 nan 8.210 nan 0.000 0.429 154 V N 4.771 124.742 119.914 0.095 0.000 2.487 154 V HA 0.715 4.837 4.120 0.003 0.000 0.298 154 V C 0.342 176.525 176.094 0.148 0.000 1.028 154 V CA -0.453 61.943 62.300 0.160 0.000 0.860 154 V CB 1.775 33.743 31.823 0.243 0.000 0.991 154 V HN 0.884 nan 8.190 nan 0.000 0.427 155 G N 3.651 112.533 108.800 0.138 0.000 2.448 155 G HA2 0.788 4.750 3.960 0.003 0.000 0.324 155 G HA3 0.788 4.750 3.960 0.003 0.000 0.324 155 G C -1.526 173.532 174.900 0.262 0.000 1.203 155 G CA -0.507 44.646 45.100 0.087 0.000 0.954 155 G HN 0.812 nan 8.290 nan 0.000 0.480 156 Y N -1.034 119.402 120.300 0.227 0.000 2.609 156 Y HA 0.689 5.240 4.550 0.003 0.000 0.336 156 Y C 0.396 176.376 175.900 0.133 0.000 1.129 156 Y CA -1.354 56.856 58.100 0.184 0.000 1.040 156 Y CB 2.022 40.547 38.460 0.108 0.000 1.310 156 Y HN 0.585 nan 8.280 nan 0.000 0.460 157 K N 0.245 120.734 120.400 0.149 0.000 2.324 157 K HA 0.350 4.672 4.320 0.003 0.000 0.222 157 K C -0.337 176.248 176.600 -0.025 0.000 1.107 157 K CA 0.431 56.606 56.287 -0.186 0.000 0.873 157 K CB 0.543 32.829 32.500 -0.357 0.000 1.270 157 K HN 0.866 nan 8.250 nan 0.000 0.456 158 E N -0.137 120.080 120.200 0.028 0.000 4.129 158 E HA 0.200 4.552 4.350 0.003 0.000 0.222 158 E C -0.819 175.814 176.600 0.054 0.000 1.179 158 E CA 0.133 56.558 56.400 0.043 0.000 1.334 158 E CB 1.496 31.196 29.700 0.001 0.000 1.202 158 E HN 0.708 nan 8.360 nan 0.000 0.428 159 G N 0.996 109.848 108.800 0.086 0.000 2.131 159 G HA2 -0.235 3.727 3.960 0.003 0.000 0.223 159 G HA3 -0.235 3.727 3.960 0.003 0.000 0.223 159 G C 0.048 174.957 174.900 0.016 0.000 0.990 159 G CA 0.364 45.478 45.100 0.023 0.000 0.671 159 G HN 0.325 nan 8.290 nan 0.000 0.521 160 S N -0.642 115.095 115.700 0.061 0.000 2.547 160 S HA 0.625 5.097 4.470 0.003 0.000 0.281 160 S C -0.086 174.592 174.600 0.130 0.000 1.118 160 S CA -0.697 57.539 58.200 0.059 0.000 0.947 160 S CB 0.966 64.194 63.200 0.046 0.000 1.053 160 S HN 0.388 nan 8.310 nan 0.000 0.482 161 K N 2.501 122.966 120.400 0.108 0.000 2.383 161 K HA 0.444 4.766 4.320 0.003 0.000 0.286 161 K C -0.329 176.344 176.600 0.122 0.000 1.051 161 K CA -0.248 56.136 56.287 0.162 0.000 0.974 161 K CB 0.581 33.150 32.500 0.114 0.000 0.968 161 K HN 0.444 nan 8.250 nan 0.000 0.475 162 V N 0.755 120.757 119.914 0.148 0.000 3.049 162 V HA 0.533 4.655 4.120 0.003 0.000 0.309 162 V C -2.767 173.356 176.094 0.048 0.000 1.148 162 V CA -2.851 59.511 62.300 0.103 0.000 0.990 162 V CB 1.511 33.420 31.823 0.143 0.000 1.039 162 V HN 0.497 nan 8.190 nan 0.000 0.430 163 P HA 0.388 nan 4.420 nan 0.000 0.269 163 P C -0.452 176.711 177.300 -0.228 0.000 1.209 163 P CA 0.068 63.114 63.100 -0.090 0.000 0.776 163 P CB 0.292 31.949 31.700 -0.071 0.000 0.876 164 I N 2.811 123.135 120.570 -0.411 0.000 2.347 164 I HA 0.077 4.248 4.170 0.003 0.000 0.294 164 I C 0.853 176.605 176.117 -0.609 0.000 1.090 164 I CA 0.454 61.216 61.300 -0.897 0.000 1.314 164 I CB -0.319 37.152 38.000 -0.881 0.000 1.423 164 I HN 0.321 nan 8.210 nan 0.000 0.503 165 Q N 6.042 125.524 119.800 -0.531 0.000 2.356 165 Q HA 0.631 4.973 4.340 0.003 0.000 0.270 165 Q C -1.541 174.276 176.000 -0.304 0.000 1.058 165 Q CA -0.779 54.858 55.803 -0.277 0.000 0.802 165 Q CB 2.137 30.812 28.738 -0.105 0.000 1.303 165 Q HN 0.312 nan 8.270 nan 0.000 0.444 166 F N 1.113 121.061 119.950 -0.003 0.000 2.469 166 F HA 0.492 5.021 4.527 0.003 0.000 0.332 166 F C -0.019 175.790 175.800 0.015 0.000 1.103 166 F CA -0.747 57.306 58.000 0.087 0.000 0.979 166 F CB 2.287 41.395 39.000 0.181 0.000 1.137 166 F HN 0.511 nan 8.300 nan 0.000 0.463 167 K N 3.551 124.067 120.400 0.193 0.000 2.507 167 K HA 0.370 4.692 4.320 0.003 0.000 0.253 167 K C -1.273 175.326 176.600 -0.002 0.000 0.969 167 K CA -0.591 55.725 56.287 0.048 0.000 0.908 167 K CB 0.473 32.995 32.500 0.035 0.000 1.127 167 K HN 0.603 nan 8.250 nan 0.000 0.437 168 N N 1.670 120.285 118.700 -0.142 0.000 2.399 168 N HA 0.119 4.861 4.740 0.003 0.000 0.295 168 N C -1.162 174.237 175.510 -0.186 0.000 1.048 168 N CA -0.439 52.476 53.050 -0.225 0.000 0.886 168 N CB 2.069 40.244 38.487 -0.520 0.000 1.185 168 N HN 0.368 nan 8.380 nan 0.000 0.487 169 S N 1.396 117.015 115.700 -0.134 0.000 2.462 169 S HA 0.438 4.909 4.470 0.003 0.000 0.294 169 S C -0.717 173.826 174.600 -0.095 0.000 1.144 169 S CA -0.704 57.440 58.200 -0.093 0.000 1.088 169 S CB 0.325 63.496 63.200 -0.048 0.000 1.009 169 S HN 0.406 nan 8.310 nan 0.000 0.484 170 L N 5.200 126.375 121.223 -0.079 0.000 2.277 170 L HA 0.573 4.914 4.340 0.003 0.000 0.284 170 L C -0.486 176.363 176.870 -0.035 0.000 1.028 170 L CA -0.208 54.597 54.840 -0.057 0.000 0.835 170 L CB 1.088 43.116 42.059 -0.053 0.000 1.215 170 L HN 0.570 nan 8.230 nan 0.000 0.425 171 D N 2.047 122.430 120.400 -0.028 0.000 2.294 171 D HA 0.693 5.335 4.640 0.003 0.000 0.250 171 D C -0.422 175.863 176.300 -0.025 0.000 1.058 171 D CA 0.203 54.189 54.000 -0.023 0.000 0.950 171 D CB 1.627 42.417 40.800 -0.017 0.000 1.158 171 D HN 0.665 nan 8.370 nan 0.000 0.453 172 S N 0.316 115.995 115.700 -0.035 0.000 2.840 172 S HA 0.768 5.240 4.470 0.003 0.000 0.307 172 S C -0.360 174.208 174.600 -0.053 0.000 1.180 172 S CA -0.710 57.457 58.200 -0.054 0.000 0.846 172 S CB 1.974 65.131 63.200 -0.072 0.000 1.233 172 S HN 0.453 nan 8.310 nan 0.000 0.548 173 T N 0.127 114.638 114.554 -0.072 0.000 2.647 173 T HA 0.799 5.151 4.350 0.003 0.000 0.295 173 T C -1.649 172.997 174.700 -0.090 0.000 1.126 173 T CA 0.090 62.151 62.100 -0.065 0.000 1.040 173 T CB 1.304 70.145 68.868 -0.046 0.000 1.472 173 T HN 1.381 nan 8.240 nan 0.000 0.500 174 T N 0.467 114.967 114.554 -0.090 0.000 2.909 174 T HA 0.742 5.094 4.350 0.003 0.000 0.299 174 T C -1.619 173.001 174.700 -0.133 0.000 1.073 174 T CA -0.802 61.229 62.100 -0.115 0.000 0.999 174 T CB 1.541 70.354 68.868 -0.092 0.000 1.098 174 T HN 0.559 nan 8.240 nan 0.000 0.477 175 L N 1.771 122.883 121.223 -0.185 0.000 2.376 175 L HA 0.725 5.067 4.340 0.003 0.000 0.275 175 L C -0.721 176.045 176.870 -0.174 0.000 0.987 175 L CA -0.055 54.660 54.840 -0.209 0.000 0.828 175 L CB 1.965 43.791 42.059 -0.389 0.000 1.249 175 L HN 0.930 nan 8.230 nan 0.000 0.409 176 T N 4.647 119.133 114.554 -0.112 0.000 2.779 176 T HA 0.634 4.985 4.350 0.003 0.000 0.280 176 T C -0.652 174.016 174.700 -0.053 0.000 0.987 176 T CA -0.373 61.671 62.100 -0.093 0.000 0.966 176 T CB 1.442 70.273 68.868 -0.062 0.000 0.933 176 T HN 0.363 nan 8.240 nan 0.000 0.442 177 V N 4.817 124.689 119.914 -0.069 0.000 2.384 177 V HA 0.471 4.593 4.120 0.003 0.000 0.287 177 V C -0.061 176.023 176.094 -0.016 0.000 1.020 177 V CA -0.838 61.469 62.300 0.013 0.000 0.850 177 V CB 1.414 33.251 31.823 0.024 0.000 0.987 177 V HN 0.745 nan 8.190 nan 0.000 0.436 178 K N 3.115 123.547 120.400 0.053 0.000 2.259 178 K HA 0.707 5.029 4.320 0.003 0.000 0.249 178 K C -0.910 175.741 176.600 0.084 0.000 0.942 178 K CA -1.124 55.184 56.287 0.035 0.000 0.816 178 K CB 2.450 34.971 32.500 0.035 0.000 1.155 178 K HN 0.422 nan 8.250 nan 0.000 0.428 179 K N 2.076 122.506 120.400 0.050 0.000 2.244 179 K HA 0.249 4.571 4.320 0.003 0.000 0.260 179 K C -1.325 175.291 176.600 0.026 0.000 0.951 179 K CA -0.528 55.800 56.287 0.067 0.000 0.826 179 K CB 1.257 33.800 32.500 0.072 0.000 1.108 179 K HN 0.439 nan 8.250 nan 0.000 0.433 180 K N 3.749 124.151 120.400 0.002 0.000 2.397 180 K HA 0.442 4.764 4.320 0.003 0.000 0.253 180 K C -1.457 175.115 176.600 -0.047 0.000 0.932 180 K CA -0.856 55.427 56.287 -0.006 0.000 0.795 180 K CB 1.599 34.106 32.500 0.012 0.000 1.159 180 K HN 0.414 nan 8.250 nan 0.000 0.424 181 V N 3.321 123.229 119.914 -0.010 0.000 2.435 181 V HA 0.393 4.514 4.120 0.003 0.000 0.290 181 V C -0.242 175.881 176.094 0.047 0.000 1.030 181 V CA -0.503 61.814 62.300 0.029 0.000 0.881 181 V CB 1.417 33.308 31.823 0.113 0.000 0.983 181 V HN 0.974 nan 8.190 nan 0.000 0.445 182 S N 2.579 118.309 115.700 0.051 0.000 2.709 182 S HA 1.000 5.472 4.470 0.003 0.000 0.302 182 S C -0.018 174.579 174.600 -0.005 0.000 1.127 182 S CA -0.315 57.897 58.200 0.020 0.000 0.905 182 S CB 1.828 65.033 63.200 0.009 0.000 1.151 182 S HN 2.168 nan 8.310 nan 0.000 0.510 183 G N 0.278 109.054 108.800 -0.040 0.000 2.712 183 G HA2 -0.049 3.913 3.960 0.003 0.000 0.686 183 G HA3 -0.049 3.913 3.960 0.003 0.000 0.686 183 G C 0.421 175.238 174.900 -0.138 0.000 1.321 183 G CA 0.166 45.204 45.100 -0.103 0.000 0.813 183 G HN 1.905 nan 8.290 nan 0.000 0.599 184 T N -1.790 112.645 114.554 -0.199 0.000 3.085 184 T HA 0.260 4.612 4.350 0.003 0.000 0.263 184 T C 2.180 176.668 174.700 -0.352 0.000 1.127 184 T CA 1.670 63.657 62.100 -0.188 0.000 1.103 184 T CB 0.243 69.044 68.868 -0.111 0.000 0.921 184 T HN 1.819 nan 8.240 nan 0.000 0.510 185 G N 0.784 109.188 108.800 -0.662 0.000 2.939 185 G HA2 0.418 4.380 3.960 0.003 0.000 0.210 185 G HA3 0.418 4.380 3.960 0.003 0.000 0.210 185 G C 0.761 175.495 174.900 -0.278 0.000 1.160 185 G CA -0.152 44.477 45.100 -0.785 0.000 0.770 185 G HN 0.718 nan 8.290 nan 0.000 0.543 186 G N 0.576 109.284 108.800 -0.153 0.000 2.313 186 G HA2 0.329 4.291 3.960 0.003 0.000 0.250 186 G HA3 0.329 4.291 3.960 0.003 0.000 0.250 186 G C -0.859 174.139 174.900 0.163 0.000 1.281 186 G CA -0.219 44.930 45.100 0.082 0.000 0.917 186 G HN 0.067 nan 8.290 nan 0.000 0.501 187 D N 1.674 122.251 120.400 0.295 0.000 2.365 187 D HA 0.205 4.847 4.640 0.003 0.000 0.237 187 D C 1.390 177.803 176.300 0.188 0.000 1.190 187 D CA -0.595 53.526 54.000 0.202 0.000 0.867 187 D CB 0.954 41.858 40.800 0.174 0.000 1.050 187 D HN 0.197 nan 8.370 nan 0.000 0.491 188 R N 1.182 121.761 120.500 0.131 0.000 2.307 188 R HA 0.026 4.368 4.340 0.003 0.000 0.199 188 R C 1.687 178.044 176.300 0.094 0.000 1.000 188 R CA 0.666 56.836 56.100 0.117 0.000 1.023 188 R CB 0.091 30.441 30.300 0.084 0.000 0.908 188 R HN 0.391 nan 8.270 nan 0.000 0.473 189 S N -1.179 114.562 115.700 0.069 0.000 2.539 189 S HA 0.137 4.609 4.470 0.003 0.000 0.221 189 S C 0.592 175.190 174.600 -0.003 0.000 0.987 189 S CA -0.541 57.682 58.200 0.037 0.000 0.929 189 S CB 0.178 63.395 63.200 0.027 0.000 0.832 189 S HN 0.067 nan 8.310 nan 0.000 0.492 190 K N 2.105 122.484 120.400 -0.036 0.000 2.322 190 K HA 0.088 4.409 4.320 0.003 0.000 0.283 190 K C -1.053 175.393 176.600 -0.257 0.000 1.042 190 K CA -0.236 55.914 56.287 -0.227 0.000 0.958 190 K CB 0.303 32.532 32.500 -0.451 0.000 0.984 190 K HN 0.192 nan 8.250 nan 0.000 0.473 191 D N 4.273 124.511 120.400 -0.270 0.000 2.277 191 D HA 0.114 4.755 4.640 0.003 0.000 0.249 191 D C -0.680 175.386 176.300 -0.391 0.000 1.134 191 D CA 0.058 53.958 54.000 -0.167 0.000 0.863 191 D CB 0.502 41.267 40.800 -0.059 0.000 1.143 191 D HN 0.294 nan 8.370 nan 0.000 0.458 192 F N 1.891 121.759 119.950 -0.138 0.000 2.404 192 F HA 0.215 4.744 4.527 0.003 0.000 0.339 192 F C 1.192 176.904 175.800 -0.146 0.000 1.105 192 F CA -0.797 57.042 58.000 -0.269 0.000 1.087 192 F CB 0.949 39.726 39.000 -0.372 0.000 1.143 192 F HN 0.043 nan 8.300 nan 0.000 0.491 193 N N 3.134 121.813 118.700 -0.036 0.000 2.479 193 N HA 0.427 5.169 4.740 0.003 0.000 0.285 193 N C -1.229 173.941 175.510 -0.568 0.000 1.075 193 N CA -0.103 52.847 53.050 -0.167 0.000 0.967 193 N CB 1.367 39.788 38.487 -0.110 0.000 1.137 193 N HN 0.328 nan 8.380 nan 0.000 0.472 194 F N -0.623 119.009 119.950 -0.531 0.000 2.603 194 F HA 0.595 5.124 4.527 0.003 0.000 0.317 194 F C 0.789 176.221 175.800 -0.613 0.000 1.066 194 F CA -0.868 56.659 58.000 -0.788 0.000 0.941 194 F CB 2.107 40.106 39.000 -1.668 0.000 1.291 194 F HN 0.337 nan 8.300 nan 0.000 0.472 195 G N 1.355 110.088 108.800 -0.111 0.000 2.566 195 G HA2 0.615 4.577 3.960 0.003 0.000 0.311 195 G HA3 0.615 4.577 3.960 0.003 0.000 0.311 195 G C -2.466 172.607 174.900 0.289 0.000 1.322 195 G CA -0.624 44.515 45.100 0.065 0.000 0.969 195 G HN 0.542 nan 8.290 nan 0.000 0.490 196 L N 1.647 123.130 121.223 0.432 0.000 2.333 196 L HA 0.807 5.149 4.340 0.003 0.000 0.280 196 L C -0.262 176.752 176.870 0.240 0.000 1.004 196 L CA -0.324 54.752 54.840 0.392 0.000 0.820 196 L CB 2.228 44.540 42.059 0.423 0.000 1.247 196 L HN 0.428 nan 8.230 nan 0.000 0.416 197 T N 6.075 120.747 114.554 0.198 0.000 2.809 197 T HA 0.570 4.922 4.350 0.003 0.000 0.284 197 T C -0.390 174.403 174.700 0.155 0.000 0.992 197 T CA -0.339 61.846 62.100 0.143 0.000 0.957 197 T CB 0.894 69.829 68.868 0.112 0.000 0.942 197 T HN 0.438 nan 8.240 nan 0.000 0.439 198 L N 3.503 124.791 121.223 0.110 0.000 2.282 198 L HA 0.501 4.843 4.340 0.003 0.000 0.288 198 L C 0.436 177.362 176.870 0.094 0.000 1.033 198 L CA -1.003 53.902 54.840 0.108 0.000 0.807 198 L CB 0.904 42.987 42.059 0.040 0.000 1.209 198 L HN 0.285 nan 8.230 nan 0.000 0.423 199 K N 2.654 123.117 120.400 0.105 0.000 2.172 199 K HA 0.564 4.886 4.320 0.003 0.000 0.276 199 K C -0.146 176.508 176.600 0.091 0.000 1.013 199 K CA -0.411 55.927 56.287 0.085 0.000 0.913 199 K CB 2.025 34.569 32.500 0.074 0.000 1.055 199 K HN 0.665 nan 8.250 nan 0.000 0.461 200 A N 3.276 126.144 122.820 0.079 0.000 2.407 200 A HA 0.236 4.558 4.320 0.003 0.000 0.248 200 A C 0.328 177.961 177.584 0.081 0.000 1.082 200 A CA -0.148 51.943 52.037 0.090 0.000 0.785 200 A CB -0.088 18.952 19.000 0.066 0.000 1.020 200 A HN 0.935 nan 8.150 nan 0.000 0.489 201 N N -0.973 117.786 118.700 0.098 0.000 3.479 201 N HA 0.207 4.949 4.740 0.003 0.000 0.336 201 N C 0.537 176.015 175.510 -0.053 0.000 1.623 201 N CA -0.040 53.031 53.050 0.034 0.000 0.759 201 N CB 0.091 38.629 38.487 0.085 0.000 2.016 201 N HN 0.579 nan 8.380 nan 0.000 0.637 202 Q N -1.211 118.453 119.800 -0.227 0.000 2.167 202 Q HA -0.120 4.221 4.340 0.003 0.000 0.202 202 Q C 0.630 176.396 176.000 -0.390 0.000 0.970 202 Q CA 1.476 57.058 55.803 -0.369 0.000 0.855 202 Q CB -0.588 27.817 28.738 -0.555 0.000 0.911 202 Q HN 0.650 nan 8.270 nan 0.000 0.438 203 Y N -0.400 119.820 120.300 -0.134 0.000 2.337 203 Y HA 0.066 4.618 4.550 0.003 0.000 0.293 203 Y C 0.104 175.617 175.900 -0.644 0.000 1.123 203 Y CA 0.246 58.096 58.100 -0.417 0.000 1.201 203 Y CB 0.218 38.381 38.460 -0.495 0.000 1.011 203 Y HN 0.064 nan 8.280 nan 0.000 0.545 204 Y N 0.315 120.698 120.300 0.139 0.000 2.349 204 Y HA 0.395 4.947 4.550 0.003 0.000 0.324 204 Y C -0.072 175.858 175.900 0.050 0.000 1.005 204 Y CA -1.746 56.408 58.100 0.090 0.000 1.240 204 Y CB 1.002 39.516 38.460 0.090 0.000 1.117 204 Y HN -0.273 nan 8.280 nan 0.000 0.463 205 K N 1.465 121.946 120.400 0.135 0.000 2.102 205 K HA 0.727 5.048 4.320 0.003 0.000 0.244 205 K C 0.184 176.835 176.600 0.085 0.000 1.021 205 K CA -0.774 55.562 56.287 0.080 0.000 0.913 205 K CB 0.715 33.239 32.500 0.040 0.000 1.062 205 K HN 0.722 nan 8.250 nan 0.000 0.485 206 A N 0.687 123.543 122.820 0.059 0.000 2.531 206 A HA 0.120 4.441 4.320 0.003 0.000 0.236 206 A C 0.593 178.207 177.584 0.050 0.000 1.062 206 A CA 0.670 52.739 52.037 0.053 0.000 0.760 206 A CB -0.147 18.878 19.000 0.040 0.000 0.995 206 A HN 0.739 nan 8.150 nan 0.000 0.501 207 S N -0.592 115.136 115.700 0.048 0.000 2.261 207 S HA -0.125 4.347 4.470 0.003 0.000 0.247 207 S C 0.460 175.086 174.600 0.043 0.000 1.195 207 S CA 1.272 59.497 58.200 0.043 0.000 1.464 207 S CB -1.351 61.872 63.200 0.038 0.000 1.835 207 S HN 0.929 nan 8.310 nan 0.000 0.598 208 E N 1.946 122.179 120.200 0.055 0.000 2.467 208 E HA 0.216 4.567 4.350 0.003 0.000 0.264 208 E C 0.203 176.820 176.600 0.030 0.000 1.020 208 E CA 0.742 57.176 56.400 0.057 0.000 0.945 208 E CB 0.296 30.055 29.700 0.098 0.000 0.942 208 E HN 0.446 nan 8.360 nan 0.000 0.449 209 K N 0.520 120.928 120.400 0.013 0.000 2.207 209 K HA 0.432 4.754 4.320 0.003 0.000 0.255 209 K C -0.404 176.166 176.600 -0.049 0.000 0.941 209 K CA -0.796 55.479 56.287 -0.019 0.000 0.825 209 K CB 1.857 34.349 32.500 -0.013 0.000 1.119 209 K HN 0.337 nan 8.250 nan 0.000 0.430 210 V N -0.584 119.273 119.914 -0.095 0.000 2.769 210 V HA 0.565 4.686 4.120 0.003 0.000 0.312 210 V C -0.319 175.681 176.094 -0.156 0.000 1.058 210 V CA -1.154 61.068 62.300 -0.130 0.000 0.952 210 V CB 1.501 33.222 31.823 -0.170 0.000 1.019 210 V HN 0.678 nan 8.190 nan 0.000 0.445 211 M N 3.891 123.404 119.600 -0.145 0.000 2.180 211 M HA 0.569 5.051 4.480 0.003 0.000 0.358 211 M C -0.713 175.473 176.300 -0.190 0.000 1.233 211 M CA 0.014 55.230 55.300 -0.139 0.000 1.114 211 M CB 1.188 33.729 32.600 -0.098 0.000 1.594 211 M HN 0.547 nan 8.290 nan 0.000 0.467 212 I N 2.629 123.077 120.570 -0.204 0.000 2.465 212 I HA 0.346 4.518 4.170 0.003 0.000 0.291 212 I C -0.529 175.501 176.117 -0.145 0.000 1.014 212 I CA -0.663 60.494 61.300 -0.239 0.000 1.093 212 I CB 1.923 39.681 38.000 -0.404 0.000 1.267 212 I HN 0.694 nan 8.210 nan 0.000 0.431 213 E N 5.716 125.837 120.200 -0.132 0.000 2.158 213 E HA 0.366 4.718 4.350 0.003 0.000 0.271 213 E C -0.901 175.650 176.600 -0.082 0.000 0.911 213 E CA -0.911 55.438 56.400 -0.084 0.000 0.767 213 E CB 2.857 32.515 29.700 -0.070 0.000 1.120 213 E HN 0.361 nan 8.360 nan 0.000 0.405 214 K N 2.189 122.564 120.400 -0.043 0.000 2.235 214 K HA 0.298 4.620 4.320 0.003 0.000 0.266 214 K C -1.058 175.534 176.600 -0.013 0.000 0.980 214 K CA -0.293 55.977 56.287 -0.027 0.000 0.849 214 K CB 1.240 33.749 32.500 0.016 0.000 1.098 214 K HN 0.344 nan 8.250 nan 0.000 0.445 215 T N 3.043 117.587 114.554 -0.015 0.000 2.779 215 T HA 0.256 4.608 4.350 0.003 0.000 0.280 215 T C -0.363 174.342 174.700 0.008 0.000 0.987 215 T CA -0.681 61.416 62.100 -0.006 0.000 0.966 215 T CB 1.335 70.195 68.868 -0.013 0.000 0.933 215 T HN 0.738 nan 8.240 nan 0.000 0.442 216 T N -0.507 114.056 114.554 0.015 0.000 2.952 216 T HA 0.441 4.793 4.350 0.003 0.000 0.286 216 T C 1.040 175.751 174.700 0.019 0.000 1.024 216 T CA -1.110 61.004 62.100 0.023 0.000 1.029 216 T CB 1.445 70.330 68.868 0.027 0.000 1.094 216 T HN 0.565 nan 8.240 nan 0.000 0.515 217 K N -0.010 120.403 120.400 0.023 0.000 2.459 217 K HA 0.337 4.658 4.320 0.003 0.000 0.193 217 K C 1.132 177.742 176.600 0.016 0.000 1.030 217 K CA -0.148 56.150 56.287 0.019 0.000 1.026 217 K CB -0.057 32.456 32.500 0.023 0.000 0.809 217 K HN 0.600 nan 8.250 nan 0.000 0.504 218 G N 0.415 109.225 108.800 0.017 0.000 2.714 218 G HA2 0.313 4.275 3.960 0.003 0.000 0.197 218 G HA3 0.313 4.275 3.960 0.003 0.000 0.197 218 G C 0.796 175.703 174.900 0.011 0.000 1.449 218 G CA -0.333 44.776 45.100 0.014 0.000 1.065 218 G HN 0.133 nan 8.290 nan 0.000 0.575 219 G N -1.111 107.695 108.800 0.011 0.000 2.484 219 G HA2 0.055 4.017 3.960 0.003 0.000 0.218 219 G HA3 0.055 4.017 3.960 0.003 0.000 0.218 219 G C 0.840 175.745 174.900 0.008 0.000 1.130 219 G CA 0.296 45.401 45.100 0.008 0.000 0.784 219 G HN 0.354 nan 8.290 nan 0.000 0.543 220 Q N 0.519 120.324 119.800 0.010 0.000 2.392 220 Q HA 0.450 4.792 4.340 0.003 0.000 0.262 220 Q C 0.465 176.469 176.000 0.007 0.000 1.003 220 Q CA -0.139 55.669 55.803 0.009 0.000 0.888 220 Q CB 1.084 29.829 28.738 0.012 0.000 1.260 220 Q HN 0.219 nan 8.270 nan 0.000 0.435 221 A N 4.012 126.836 122.820 0.005 0.000 2.332 221 A HA 0.457 4.779 4.320 0.003 0.000 0.258 221 A C -1.970 175.615 177.584 0.002 0.000 1.087 221 A CA -1.146 50.893 52.037 0.002 0.000 0.802 221 A CB -0.553 18.447 19.000 0.001 0.000 1.042 221 A HN 0.468 nan 8.150 nan 0.000 0.489 222 P HA 0.220 nan 4.420 nan 0.000 0.265 222 P C -0.824 176.474 177.300 -0.004 0.000 1.193 222 P CA 0.059 63.156 63.100 -0.006 0.000 0.765 222 P CB 0.444 32.135 31.700 -0.015 0.000 0.823 223 V N 4.794 124.709 119.914 0.001 0.000 2.439 223 V HA 0.161 4.283 4.120 0.003 0.000 0.282 223 V C 0.308 176.403 176.094 0.002 0.000 1.039 223 V CA -0.446 61.858 62.300 0.008 0.000 0.913 223 V CB 1.241 33.078 31.823 0.023 0.000 0.983 223 V HN 0.445 nan 8.190 nan 0.000 0.460 224 Q N 3.431 123.231 119.800 0.001 0.000 2.257 224 Q HA 0.594 4.936 4.340 0.003 0.000 0.255 224 Q C 0.069 176.074 176.000 0.009 0.000 0.920 224 Q CA -0.239 55.558 55.803 -0.010 0.000 0.927 224 Q CB 1.940 30.669 28.738 -0.015 0.000 1.229 224 Q HN 0.986 nan 8.270 nan 0.000 0.433 225 T N -1.232 113.321 114.554 -0.001 0.000 2.838 225 T HA 0.683 5.035 4.350 0.003 0.000 0.292 225 T C -0.575 174.104 174.700 -0.035 0.000 1.113 225 T CA -0.984 61.136 62.100 0.034 0.000 1.008 225 T CB 1.852 70.810 68.868 0.150 0.000 1.259 225 T HN 0.404 nan 8.240 nan 0.000 0.520 226 E N -0.333 119.862 120.200 -0.009 0.000 2.248 226 E HA 0.637 4.989 4.350 0.003 0.000 0.267 226 E C -1.111 175.439 176.600 -0.084 0.000 0.877 226 E CA -1.250 55.108 56.400 -0.071 0.000 0.759 226 E CB 2.280 31.966 29.700 -0.024 0.000 1.182 226 E HN 0.908 nan 8.360 nan 0.000 0.418 227 A N 1.916 124.605 122.820 -0.218 0.000 2.330 227 A HA 0.599 4.921 4.320 0.003 0.000 0.327 227 A C -0.451 177.093 177.584 -0.067 0.000 1.155 227 A CA -0.684 51.242 52.037 -0.184 0.000 0.803 227 A CB 1.241 19.945 19.000 -0.492 0.000 1.208 227 A HN 0.495 nan 8.150 nan 0.000 0.477 228 S N 1.588 117.297 115.700 0.015 0.000 2.554 228 S HA 0.439 4.911 4.470 0.003 0.000 0.278 228 S C 0.257 174.870 174.600 0.023 0.000 1.242 228 S CA -0.357 57.855 58.200 0.021 0.000 1.051 228 S CB 0.612 63.838 63.200 0.044 0.000 0.986 228 S HN 0.560 nan 8.310 nan 0.000 0.502 229 I N 2.457 123.041 120.570 0.023 0.000 2.775 229 I HA -0.040 4.132 4.170 0.003 0.000 0.290 229 I C 0.588 176.735 176.117 0.050 0.000 1.203 229 I CA 0.688 62.012 61.300 0.039 0.000 1.433 229 I CB 0.027 38.062 38.000 0.057 0.000 1.354 229 I HN 0.696 nan 8.210 nan 0.000 0.579 230 D N 2.780 123.213 120.400 0.055 0.000 3.090 230 D HA -0.215 4.426 4.640 0.003 0.000 0.215 230 D C -0.142 176.188 176.300 0.050 0.000 1.140 230 D CA 1.117 55.149 54.000 0.053 0.000 0.937 230 D CB -0.639 40.190 40.800 0.048 0.000 1.108 230 D HN 0.666 nan 8.370 nan 0.000 0.420 231 Q N 0.103 119.936 119.800 0.054 0.000 2.285 231 Q HA 0.480 4.822 4.340 0.003 0.000 0.269 231 Q C -1.094 174.939 176.000 0.055 0.000 1.030 231 Q CA -1.013 54.821 55.803 0.053 0.000 0.788 231 Q CB 1.272 30.046 28.738 0.060 0.000 1.266 231 Q HN 0.172 nan 8.270 nan 0.000 0.438 232 L N 4.598 125.829 121.223 0.014 0.000 2.559 232 L HA 0.114 4.456 4.340 0.003 0.000 0.274 232 L C -1.526 175.280 176.870 -0.106 0.000 1.205 232 L CA 0.810 55.615 54.840 -0.059 0.000 0.907 232 L CB 0.013 41.984 42.059 -0.146 0.000 1.153 232 L HN 0.665 nan 8.230 nan 0.000 0.490 233 Y N 5.696 125.915 120.300 -0.136 0.000 2.342 233 Y HA 0.394 4.945 4.550 0.003 0.000 0.338 233 Y C -0.261 175.649 175.900 0.016 0.000 0.965 233 Y CA -0.513 57.558 58.100 -0.049 0.000 1.159 233 Y CB 0.239 38.725 38.460 0.043 0.000 1.157 233 Y HN 0.613 nan 8.280 nan 0.000 0.486 234 H N 7.755 126.639 119.070 -0.311 0.000 2.502 234 H HA 0.346 4.904 4.556 0.003 0.000 0.327 234 H C -0.834 174.333 175.328 -0.268 0.000 1.099 234 H CA 0.015 55.932 56.048 -0.218 0.000 1.323 234 H CB 0.826 30.492 29.762 -0.160 0.000 1.450 234 H HN 0.696 nan 8.280 nan 0.000 0.502 235 F N -0.861 119.046 119.950 -0.072 0.000 2.711 235 F HA 0.540 5.069 4.527 0.003 0.000 0.313 235 F C -0.700 175.191 175.800 0.152 0.000 1.141 235 F CA -1.171 56.814 58.000 -0.025 0.000 0.941 235 F CB 1.381 40.391 39.000 0.018 0.000 1.349 235 F HN 0.399 nan 8.300 nan 0.000 0.464 236 T N 0.067 114.774 114.554 0.256 0.000 2.907 236 T HA 0.850 5.202 4.350 0.003 0.000 0.292 236 T C -1.371 173.512 174.700 0.306 0.000 1.043 236 T CA -0.802 61.444 62.100 0.243 0.000 1.003 236 T CB 1.875 70.820 68.868 0.130 0.000 1.084 236 T HN 0.881 nan 8.240 nan 0.000 0.483 237 L N 1.441 122.884 121.223 0.367 0.000 2.464 237 L HA 0.556 4.898 4.340 0.003 0.000 0.266 237 L C -0.159 176.901 176.870 0.316 0.000 0.965 237 L CA -1.046 53.957 54.840 0.270 0.000 0.833 237 L CB 2.578 44.711 42.059 0.123 0.000 1.296 237 L HN 0.664 nan 8.230 nan 0.000 0.405 238 K N 0.564 121.087 120.400 0.205 0.000 2.090 238 K HA 0.236 4.558 4.320 0.003 0.000 0.249 238 K C -0.691 176.005 176.600 0.161 0.000 0.995 238 K CA -0.881 55.528 56.287 0.204 0.000 0.914 238 K CB 1.044 33.616 32.500 0.119 0.000 1.057 238 K HN 0.514 nan 8.250 nan 0.000 0.462 239 D N -0.060 120.432 120.400 0.153 0.000 2.648 239 D HA -0.045 4.596 4.640 0.003 0.000 0.229 239 D C 0.918 177.257 176.300 0.065 0.000 1.119 239 D CA 2.144 56.195 54.000 0.086 0.000 0.850 239 D CB 0.165 41.017 40.800 0.087 0.000 1.169 239 D HN 0.667 nan 8.370 nan 0.000 0.489 240 G N 2.557 111.384 108.800 0.045 0.000 2.168 240 G HA2 -0.300 3.662 3.960 0.003 0.000 0.263 240 G HA3 -0.300 3.662 3.960 0.003 0.000 0.263 240 G C 0.190 175.110 174.900 0.033 0.000 0.977 240 G CA 0.545 45.666 45.100 0.035 0.000 0.659 240 G HN 0.614 nan 8.290 nan 0.000 0.533 241 E N 0.100 120.325 120.200 0.042 0.000 2.250 241 E HA 0.667 5.019 4.350 0.003 0.000 0.265 241 E C 0.256 176.864 176.600 0.013 0.000 1.033 241 E CA 0.004 56.424 56.400 0.034 0.000 0.888 241 E CB 1.564 31.297 29.700 0.055 0.000 1.151 241 E HN 0.553 nan 8.360 nan 0.000 0.412 242 S N 0.405 116.102 115.700 -0.006 0.000 2.588 242 S HA 0.685 5.156 4.470 0.003 0.000 0.275 242 S C -0.653 173.904 174.600 -0.072 0.000 1.130 242 S CA -0.989 57.187 58.200 -0.040 0.000 0.855 242 S CB 0.822 63.998 63.200 -0.040 0.000 1.116 242 S HN 0.546 nan 8.310 nan 0.000 0.472 243 I N -1.350 119.132 120.570 -0.147 0.000 2.797 243 I HA 0.780 4.952 4.170 0.003 0.000 0.307 243 I C -0.757 175.232 176.117 -0.214 0.000 1.033 243 I CA -0.857 60.310 61.300 -0.221 0.000 1.071 243 I CB 1.906 39.646 38.000 -0.432 0.000 1.255 243 I HN 0.747 nan 8.210 nan 0.000 0.445 244 K N 4.034 124.309 120.400 -0.208 0.000 2.578 244 K HA 0.457 4.779 4.320 0.003 0.000 0.250 244 K C -1.648 174.821 176.600 -0.218 0.000 0.955 244 K CA -0.664 55.512 56.287 -0.186 0.000 0.825 244 K CB 2.213 34.636 32.500 -0.128 0.000 1.151 244 K HN 0.654 nan 8.250 nan 0.000 0.432 245 V N 4.186 123.949 119.914 -0.251 0.000 2.421 245 V HA -0.004 4.118 4.120 0.003 0.000 0.271 245 V C 1.550 177.529 176.094 -0.191 0.000 1.031 245 V CA 0.288 62.436 62.300 -0.253 0.000 1.032 245 V CB 0.467 32.114 31.823 -0.293 0.000 1.009 245 V HN 0.952 nan 8.190 nan 0.000 0.477 246 T N 0.184 114.641 114.554 -0.162 0.000 3.081 246 T HA 0.003 4.355 4.350 0.003 0.000 0.255 246 T C 0.809 175.443 174.700 -0.111 0.000 1.113 246 T CA 0.534 62.561 62.100 -0.122 0.000 1.082 246 T CB -0.205 68.603 68.868 -0.099 0.000 0.939 246 T HN 0.684 nan 8.240 nan 0.000 0.506 247 N N 0.601 119.225 118.700 -0.127 0.000 2.536 247 N HA 0.195 4.936 4.740 0.003 0.000 0.286 247 N C -0.615 174.803 175.510 -0.154 0.000 1.577 247 N CA -0.667 52.312 53.050 -0.118 0.000 0.883 247 N CB -0.444 37.986 38.487 -0.095 0.000 1.390 247 N HN 0.239 nan 8.380 nan 0.000 0.491 248 L N 2.217 123.338 121.223 -0.171 0.000 2.615 248 L HA 0.302 4.644 4.340 0.003 0.000 0.271 248 L C -2.289 174.461 176.870 -0.199 0.000 1.183 248 L CA -1.066 53.655 54.840 -0.198 0.000 0.933 248 L CB -0.085 41.852 42.059 -0.204 0.000 1.199 248 L HN 0.144 nan 8.230 nan 0.000 0.487 249 P HA 0.050 nan 4.420 nan 0.000 0.269 249 P C -0.592 176.596 177.300 -0.187 0.000 1.215 249 P CA -0.253 62.629 63.100 -0.363 0.000 0.780 249 P CB 0.493 31.584 31.700 -1.016 0.000 0.898 250 V N 1.705 121.568 119.914 -0.086 0.000 2.811 250 V HA 0.373 4.495 4.120 0.003 0.000 0.302 250 V C 1.666 177.787 176.094 0.044 0.000 1.063 250 V CA 1.502 63.797 62.300 -0.009 0.000 1.088 250 V CB -0.126 31.698 31.823 0.002 0.000 0.982 250 V HN 1.025 nan 8.190 nan 0.000 0.485 251 G N 3.265 112.107 108.800 0.070 0.000 2.157 251 G HA2 -0.184 3.777 3.960 0.003 0.000 0.248 251 G HA3 -0.184 3.777 3.960 0.003 0.000 0.248 251 G C -0.087 174.902 174.900 0.147 0.000 0.979 251 G CA -0.011 45.158 45.100 0.115 0.000 0.650 251 G HN 0.752 nan 8.290 nan 0.000 0.529 252 V N 1.660 121.648 119.914 0.122 0.000 2.407 252 V HA 0.440 4.562 4.120 0.003 0.000 0.278 252 V C 0.054 176.249 176.094 0.169 0.000 1.037 252 V CA -0.887 61.495 62.300 0.137 0.000 0.900 252 V CB 1.564 33.427 31.823 0.066 0.000 0.983 252 V HN 0.245 nan 8.190 nan 0.000 0.459 253 D N 3.974 124.444 120.400 0.117 0.000 2.345 253 D HA 0.460 5.102 4.640 0.003 0.000 0.247 253 D C -0.555 175.819 176.300 0.122 0.000 1.108 253 D CA 0.510 54.533 54.000 0.038 0.000 0.894 253 D CB 0.960 41.769 40.800 0.016 0.000 1.203 253 D HN 0.603 nan 8.370 nan 0.000 0.430 254 Y N -1.894 118.429 120.300 0.039 0.000 2.609 254 Y HA 0.647 5.199 4.550 0.003 0.000 0.336 254 Y C -1.645 174.296 175.900 0.068 0.000 1.129 254 Y CA -1.269 56.860 58.100 0.048 0.000 1.040 254 Y CB 0.791 39.273 38.460 0.037 0.000 1.310 254 Y HN 0.080 nan 8.280 nan 0.000 0.460 255 V N 2.744 122.815 119.914 0.263 0.000 2.588 255 V HA 0.673 4.794 4.120 0.003 0.000 0.304 255 V C -0.851 175.447 176.094 0.340 0.000 1.042 255 V CA -0.904 61.531 62.300 0.225 0.000 0.877 255 V CB 1.705 33.610 31.823 0.136 0.000 0.996 255 V HN 0.745 nan 8.190 nan 0.000 0.425 256 V N 3.293 123.444 119.914 0.395 0.000 2.448 256 V HA 0.759 4.881 4.120 0.003 0.000 0.295 256 V C 0.148 176.529 176.094 0.479 0.000 1.025 256 V CA -0.409 62.170 62.300 0.465 0.000 0.859 256 V CB 1.754 33.935 31.823 0.596 0.000 0.988 256 V HN 1.029 nan 8.190 nan 0.000 0.431 257 T N 0.545 115.291 114.554 0.320 0.000 2.876 257 T HA 0.668 5.020 4.350 0.003 0.000 0.289 257 T C -0.781 173.876 174.700 -0.071 0.000 1.014 257 T CA -0.704 61.518 62.100 0.204 0.000 0.986 257 T CB 2.281 71.212 68.868 0.106 0.000 1.021 257 T HN 0.761 nan 8.240 nan 0.000 0.458 258 E N 1.588 121.644 120.200 -0.240 0.000 2.242 258 E HA 0.319 4.671 4.350 0.003 0.000 0.275 258 E C -0.673 175.725 176.600 -0.337 0.000 1.002 258 E CA -0.722 55.286 56.400 -0.653 0.000 0.841 258 E CB 0.840 30.061 29.700 -0.800 0.000 1.109 258 E HN 0.637 nan 8.360 nan 0.000 0.394 259 D N 1.928 122.087 120.400 -0.402 0.000 2.406 259 D HA -0.063 4.579 4.640 0.003 0.000 0.234 259 D C -0.534 175.482 176.300 -0.473 0.000 1.196 259 D CA 0.533 54.272 54.000 -0.435 0.000 0.881 259 D CB 0.421 40.851 40.800 -0.616 0.000 1.205 259 D HN 0.330 nan 8.370 nan 0.000 0.453 260 D N 0.172 120.314 120.400 -0.430 0.000 2.317 260 D HA 0.029 4.670 4.640 0.003 0.000 0.252 260 D C -0.613 175.426 176.300 -0.435 0.000 1.174 260 D CA -0.047 53.786 54.000 -0.278 0.000 0.866 260 D CB 0.187 40.895 40.800 -0.152 0.000 1.127 260 D HN 0.266 nan 8.370 nan 0.000 0.467 261 Y N 2.377 122.704 120.300 0.044 0.000 2.696 261 Y HA 0.227 4.779 4.550 0.003 0.000 0.260 261 Y C 1.708 177.713 175.900 0.176 0.000 1.165 261 Y CA -0.388 57.773 58.100 0.101 0.000 1.189 261 Y CB 0.532 39.060 38.460 0.112 0.000 1.180 261 Y HN 0.347 nan 8.280 nan 0.000 0.538 262 K N -0.058 120.461 120.400 0.198 0.000 2.148 262 K HA -0.133 4.188 4.320 0.003 0.000 0.204 262 K C 2.104 178.783 176.600 0.132 0.000 1.050 262 K CA 1.652 58.033 56.287 0.158 0.000 0.942 262 K CB -0.038 32.516 32.500 0.090 0.000 0.724 262 K HN 0.309 nan 8.250 nan 0.000 0.446 263 S N 1.020 116.786 115.700 0.109 0.000 2.453 263 S HA -0.079 4.393 4.470 0.003 0.000 0.231 263 S C 1.350 176.023 174.600 0.121 0.000 1.005 263 S CA 0.723 58.975 58.200 0.086 0.000 0.949 263 S CB -0.073 63.156 63.200 0.049 0.000 0.774 263 S HN 0.275 nan 8.310 nan 0.000 0.510 264 E N 1.011 121.334 120.200 0.206 0.000 2.437 264 E HA 0.153 4.504 4.350 0.003 0.000 0.189 264 E C -0.340 176.379 176.600 0.199 0.000 1.054 264 E CA -0.295 56.253 56.400 0.246 0.000 0.874 264 E CB 0.082 30.008 29.700 0.377 0.000 1.011 264 E HN 0.247 nan 8.360 nan 0.000 0.474 265 K N -0.544 119.941 120.400 0.142 0.000 3.230 265 K HA -0.194 4.128 4.320 0.003 0.000 0.285 265 K C -1.007 175.557 176.600 -0.061 0.000 1.196 265 K CA 0.810 57.115 56.287 0.029 0.000 0.838 265 K CB -2.416 30.071 32.500 -0.022 0.000 1.262 265 K HN 0.270 nan 8.250 nan 0.000 0.492 266 Y N 1.135 121.508 120.300 0.122 0.000 2.310 266 Y HA 0.240 4.791 4.550 0.003 0.000 0.326 266 Y C 1.460 177.421 175.900 0.102 0.000 1.151 266 Y CA -0.096 58.077 58.100 0.121 0.000 1.195 266 Y CB 1.215 39.794 38.460 0.198 0.000 1.210 266 Y HN 0.095 nan 8.280 nan 0.000 0.483 267 T N -0.812 113.865 114.554 0.206 0.000 2.829 267 T HA 0.618 4.969 4.350 0.003 0.000 0.282 267 T C -0.354 174.442 174.700 0.160 0.000 0.990 267 T CA -0.831 61.358 62.100 0.149 0.000 1.028 267 T CB 1.235 70.151 68.868 0.080 0.000 0.951 267 T HN 0.536 nan 8.240 nan 0.000 0.460 268 T N 3.921 118.558 114.554 0.139 0.000 2.824 268 T HA 0.528 4.880 4.350 0.003 0.000 0.282 268 T C -0.515 174.241 174.700 0.094 0.000 0.993 268 T CA -0.874 61.305 62.100 0.132 0.000 0.967 268 T CB 0.879 69.853 68.868 0.177 0.000 0.960 268 T HN 0.685 nan 8.240 nan 0.000 0.441 269 N N 1.200 119.937 118.700 0.063 0.000 2.262 269 N HA 0.658 5.400 4.740 0.003 0.000 0.295 269 N C -1.377 174.090 175.510 -0.071 0.000 1.161 269 N CA -0.599 52.455 53.050 0.006 0.000 0.767 269 N CB 2.746 41.232 38.487 -0.002 0.000 1.499 269 N HN 0.243 nan 8.380 nan 0.000 0.476 270 V N 0.641 120.460 119.914 -0.159 0.000 2.604 270 V HA 0.351 4.473 4.120 0.003 0.000 0.305 270 V C -0.159 175.807 176.094 -0.213 0.000 1.043 270 V CA -0.687 61.403 62.300 -0.349 0.000 0.888 270 V CB 2.049 33.567 31.823 -0.508 0.000 0.995 270 V HN 0.634 nan 8.190 nan 0.000 0.429 271 E N 2.716 122.794 120.200 -0.203 0.000 2.145 271 E HA 0.577 4.929 4.350 0.003 0.000 0.270 271 E C -1.663 174.875 176.600 -0.103 0.000 0.906 271 E CA -0.464 55.868 56.400 -0.113 0.000 0.761 271 E CB 2.047 31.704 29.700 -0.071 0.000 1.116 271 E HN 0.506 nan 8.360 nan 0.000 0.408 272 V N 3.746 123.620 119.914 -0.067 0.000 2.313 272 V HA 0.246 4.368 4.120 0.003 0.000 0.278 272 V C -0.231 175.856 176.094 -0.011 0.000 1.017 272 V CA -0.427 61.854 62.300 -0.031 0.000 0.823 272 V CB 1.265 33.075 31.823 -0.022 0.000 1.010 272 V HN 0.540 nan 8.190 nan 0.000 0.443 273 S N 7.869 123.569 115.700 -0.000 0.000 2.718 273 S HA 0.577 5.049 4.470 0.003 0.000 0.294 273 S C -2.615 171.991 174.600 0.010 0.000 1.157 273 S CA -1.339 56.861 58.200 0.001 0.000 1.121 273 S CB 1.420 64.616 63.200 -0.006 0.000 1.015 273 S HN 0.559 nan 8.310 nan 0.000 0.479 274 P HA 0.209 nan 4.420 nan 0.000 0.282 274 P C 0.617 177.921 177.300 0.007 0.000 1.249 274 P CA -0.372 62.737 63.100 0.016 0.000 0.806 274 P CB 0.955 32.666 31.700 0.020 0.000 0.984 275 Q N 1.810 121.613 119.800 0.004 0.000 1.978 275 Q HA -0.225 4.117 4.340 0.003 0.000 0.211 275 Q C 0.502 176.502 176.000 0.000 0.000 1.013 275 Q CA 2.333 58.136 55.803 -0.000 0.000 0.869 275 Q CB -0.202 28.535 28.738 -0.003 0.000 0.953 275 Q HN 0.463 nan 8.270 nan 0.000 0.415 276 D N -0.844 119.557 120.400 0.002 0.000 2.368 276 D HA 0.159 4.801 4.640 0.003 0.000 0.218 276 D C 0.442 176.744 176.300 0.003 0.000 1.112 276 D CA 0.521 54.522 54.000 0.002 0.000 0.834 276 D CB 0.519 41.320 40.800 0.002 0.000 0.953 276 D HN 0.323 nan 8.370 nan 0.000 0.505 277 G N 0.498 109.300 108.800 0.003 0.000 2.695 277 G HA2 0.550 4.512 3.960 0.003 0.000 0.213 277 G HA3 0.550 4.512 3.960 0.003 0.000 0.213 277 G C -0.723 174.178 174.900 0.001 0.000 1.406 277 G CA -0.489 44.613 45.100 0.004 0.000 1.049 277 G HN 0.162 nan 8.290 nan 0.000 0.573 278 A N -0.531 122.289 122.820 0.001 0.000 2.256 278 A HA 0.586 4.907 4.320 0.003 0.000 0.317 278 A C -0.023 177.559 177.584 -0.004 0.000 1.318 278 A CA -0.452 51.584 52.037 -0.002 0.000 0.894 278 A CB 0.962 19.960 19.000 -0.002 0.000 1.165 278 A HN 1.147 nan 8.150 nan 0.000 0.525 279 V N 2.846 122.757 119.914 -0.006 0.000 2.901 279 V HA 0.153 4.275 4.120 0.003 0.000 0.307 279 V C 0.393 176.479 176.094 -0.014 0.000 1.084 279 V CA 0.663 62.957 62.300 -0.010 0.000 1.184 279 V CB 0.843 32.660 31.823 -0.011 0.000 0.941 279 V HN 0.835 nan 8.190 nan 0.000 0.493 280 K N 5.333 125.722 120.400 -0.020 0.000 2.507 280 K HA 0.404 4.726 4.320 0.003 0.000 0.252 280 K C -1.040 175.539 176.600 -0.036 0.000 0.943 280 K CA -0.618 55.655 56.287 -0.024 0.000 0.808 280 K CB 0.944 33.431 32.500 -0.022 0.000 1.142 280 K HN 0.791 nan 8.250 nan 0.000 0.426 281 N N 5.203 123.884 118.700 -0.032 0.000 2.444 281 N HA 0.347 5.089 4.740 0.003 0.000 0.262 281 N C -0.788 174.699 175.510 -0.038 0.000 0.974 281 N CA -0.292 52.735 53.050 -0.039 0.000 0.933 281 N CB 1.317 39.788 38.487 -0.028 0.000 1.137 281 N HN 0.489 nan 8.380 nan 0.000 0.498 282 I N 1.641 122.179 120.570 -0.053 0.000 2.382 282 I HA 0.275 4.447 4.170 0.003 0.000 0.285 282 I C 0.421 176.518 176.117 -0.032 0.000 1.007 282 I CA -0.859 60.416 61.300 -0.041 0.000 1.142 282 I CB 1.456 39.426 38.000 -0.051 0.000 1.289 282 I HN 0.373 nan 8.210 nan 0.000 0.453 283 A N 5.295 128.108 122.820 -0.012 0.000 2.484 283 A HA 0.661 4.983 4.320 0.003 0.000 0.268 283 A C 0.778 178.371 177.584 0.016 0.000 1.114 283 A CA 0.918 52.957 52.037 0.003 0.000 0.780 283 A CB -0.414 18.590 19.000 0.007 0.000 1.061 283 A HN 1.074 nan 8.150 nan 0.000 0.505 284 G N 1.573 110.392 108.800 0.032 0.000 2.240 284 G HA2 0.011 3.973 3.960 0.003 0.000 0.199 284 G HA3 0.011 3.973 3.960 0.003 0.000 0.199 284 G C 0.170 175.129 174.900 0.099 0.000 1.342 284 G CA 0.272 45.406 45.100 0.056 0.000 1.145 284 G HN 0.762 nan 8.290 nan 0.000 0.477 285 N N -0.780 117.996 118.700 0.125 0.000 2.211 285 N HA 0.384 5.126 4.740 0.003 0.000 0.216 285 N C -0.023 175.676 175.510 0.316 0.000 1.240 285 N CA 1.209 54.377 53.050 0.196 0.000 0.895 285 N CB 1.190 39.739 38.487 0.103 0.000 1.102 285 N HN 0.793 nan 8.380 nan 0.000 0.498 286 S N -0.661 115.176 115.700 0.229 0.000 2.536 286 S HA 0.435 4.907 4.470 0.003 0.000 0.271 286 S C -0.427 174.257 174.600 0.139 0.000 1.134 286 S CA -0.560 57.792 58.200 0.253 0.000 0.897 286 S CB 0.525 63.826 63.200 0.168 0.000 1.094 286 S HN 0.273 nan 8.310 nan 0.000 0.473 287 T N 1.788 116.437 114.554 0.159 0.000 2.724 287 T HA 0.312 4.664 4.350 0.003 0.000 0.324 287 T C 0.436 175.164 174.700 0.046 0.000 1.071 287 T CA -0.274 61.868 62.100 0.070 0.000 1.061 287 T CB 0.091 69.029 68.868 0.116 0.000 0.990 287 T HN 0.663 nan 8.240 nan 0.000 0.543 288 E N 0.418 120.617 120.200 -0.003 0.000 2.855 288 E HA 0.070 4.422 4.350 0.003 0.000 0.259 288 E C 0.178 176.746 176.600 -0.053 0.000 1.390 288 E CA -0.454 55.934 56.400 -0.020 0.000 1.069 288 E CB 0.260 29.938 29.700 -0.037 0.000 1.172 288 E HN 0.773 nan 8.360 nan 0.000 0.668 289 Q N 1.442 121.202 119.800 -0.066 0.000 2.348 289 Q HA -0.004 4.338 4.340 0.003 0.000 0.251 289 Q C -0.570 175.308 176.000 -0.204 0.000 1.113 289 Q CA 0.017 55.748 55.803 -0.119 0.000 0.902 289 Q CB 0.342 29.040 28.738 -0.067 0.000 1.333 289 Q HN 0.157 nan 8.270 nan 0.000 0.457 290 E N 2.240 122.193 120.200 -0.412 0.000 2.345 290 E HA 0.254 4.606 4.350 0.003 0.000 0.259 290 E C -0.677 175.630 176.600 -0.487 0.000 1.117 290 E CA -0.133 55.969 56.400 -0.497 0.000 0.913 290 E CB 1.503 30.748 29.700 -0.759 0.000 1.057 290 E HN 0.485 nan 8.360 nan 0.000 0.432 291 T N 0.926 115.333 114.554 -0.245 0.000 2.792 291 T HA 0.201 4.553 4.350 0.003 0.000 0.280 291 T C -0.070 174.658 174.700 0.047 0.000 0.990 291 T CA -0.763 61.289 62.100 -0.081 0.000 0.960 291 T CB 0.985 69.841 68.868 -0.019 0.000 0.939 291 T HN 0.458 nan 8.240 nan 0.000 0.439 292 S N 2.964 118.783 115.700 0.200 0.000 2.549 292 S HA 0.376 4.848 4.470 0.003 0.000 0.286 292 S C 0.670 175.331 174.600 0.100 0.000 1.314 292 S CA -0.512 57.824 58.200 0.226 0.000 1.062 292 S CB 0.167 63.474 63.200 0.178 0.000 0.865 292 S HN 0.854 nan 8.310 nan 0.000 0.498 293 T N -1.115 113.484 114.554 0.076 0.000 2.804 293 T HA 0.437 4.788 4.350 0.003 0.000 0.272 293 T C 0.516 175.231 174.700 0.025 0.000 0.986 293 T CA -0.155 61.970 62.100 0.042 0.000 0.999 293 T CB 0.716 69.605 68.868 0.035 0.000 1.307 293 T HN 0.615 nan 8.240 nan 0.000 0.586 294 D N -0.622 119.787 120.400 0.016 0.000 2.363 294 D HA 0.001 4.642 4.640 0.003 0.000 0.226 294 D C 0.146 176.447 176.300 0.002 0.000 1.020 294 D CA 0.271 54.274 54.000 0.005 0.000 0.892 294 D CB -0.061 40.742 40.800 0.006 0.000 0.900 294 D HN 0.257 nan 8.370 nan 0.000 0.531 295 K N 1.541 121.947 120.400 0.009 0.000 2.143 295 K HA 0.157 4.479 4.320 0.003 0.000 0.272 295 K C -0.168 176.433 176.600 0.002 0.000 1.001 295 K CA -0.608 55.682 56.287 0.006 0.000 0.915 295 K CB 1.073 33.580 32.500 0.012 0.000 1.047 295 K HN 0.056 nan 8.250 nan 0.000 0.458 296 D N 2.254 122.649 120.400 -0.008 0.000 2.425 296 D HA 0.003 4.645 4.640 0.003 0.000 0.247 296 D C 0.094 176.390 176.300 -0.007 0.000 1.147 296 D CA 0.145 54.134 54.000 -0.018 0.000 0.879 296 D CB 0.601 41.386 40.800 -0.025 0.000 1.179 296 D HN 0.160 nan 8.370 nan 0.000 0.456 297 M N 1.816 121.411 119.600 -0.010 0.000 2.268 297 M HA 0.234 4.716 4.480 0.003 0.000 0.344 297 M C -0.875 175.422 176.300 -0.005 0.000 1.106 297 M CA -0.248 55.061 55.300 0.014 0.000 1.010 297 M CB 1.557 34.194 32.600 0.060 0.000 1.649 297 M HN 0.028 nan 8.290 nan 0.000 0.443 298 T N 6.694 121.252 114.554 0.007 0.000 2.786 298 T HA 0.663 5.015 4.350 0.003 0.000 0.283 298 T C -0.549 174.161 174.700 0.017 0.000 0.992 298 T CA -0.350 61.752 62.100 0.003 0.000 0.954 298 T CB 0.428 69.294 68.868 -0.004 0.000 0.934 298 T HN 0.585 nan 8.240 nan 0.000 0.440 299 I N 3.195 123.787 120.570 0.036 0.000 2.382 299 I HA 0.343 4.515 4.170 0.003 0.000 0.286 299 I C -0.008 176.142 176.117 0.054 0.000 1.002 299 I CA -0.666 60.654 61.300 0.033 0.000 1.135 299 I CB 1.812 39.876 38.000 0.106 0.000 1.288 299 I HN 0.490 nan 8.210 nan 0.000 0.448 300 T N 5.993 120.532 114.554 -0.024 0.000 2.779 300 T HA 0.508 4.859 4.350 0.003 0.000 0.280 300 T C -0.528 174.145 174.700 -0.045 0.000 0.987 300 T CA -0.349 61.773 62.100 0.035 0.000 0.966 300 T CB 0.666 69.541 68.868 0.012 0.000 0.933 300 T HN 0.082 nan 8.240 nan 0.000 0.442 301 F N 2.144 122.133 119.950 0.066 0.000 2.391 301 F HA 0.368 4.897 4.527 0.003 0.000 0.359 301 F C 1.101 176.895 175.800 -0.010 0.000 1.122 301 F CA -0.707 57.338 58.000 0.075 0.000 1.120 301 F CB 1.151 40.276 39.000 0.209 0.000 1.142 301 F HN 0.361 nan 8.300 nan 0.000 0.483 302 T N 4.244 118.854 114.554 0.094 0.000 2.749 302 T HA 0.263 4.615 4.350 0.003 0.000 0.287 302 T C -0.176 174.532 174.700 0.013 0.000 0.970 302 T CA -0.790 61.327 62.100 0.028 0.000 0.980 302 T CB 0.187 69.065 68.868 0.016 0.000 0.924 302 T HN 0.364 nan 8.240 nan 0.000 0.456 303 N N 3.638 122.293 118.700 -0.075 0.000 2.469 303 N HA 0.238 4.980 4.740 0.003 0.000 0.253 303 N C -0.446 175.172 175.510 0.180 0.000 0.970 303 N CA -0.459 52.579 53.050 -0.020 0.000 0.940 303 N CB 1.950 40.166 38.487 -0.451 0.000 1.128 303 N HN 0.488 nan 8.380 nan 0.000 0.503 304 K N 1.892 122.413 120.400 0.201 0.000 2.182 304 K HA 0.331 4.653 4.320 0.003 0.000 0.262 304 K C -0.923 175.686 176.600 0.015 0.000 0.957 304 K CA -0.577 55.773 56.287 0.104 0.000 0.842 304 K CB 1.426 33.947 32.500 0.035 0.000 1.099 304 K HN 0.353 nan 8.250 nan 0.000 0.438 305 K N 3.516 123.823 120.400 -0.155 0.000 2.507 305 K HA 0.374 4.695 4.320 0.003 0.000 0.251 305 K C -1.581 174.788 176.600 -0.385 0.000 0.943 305 K CA -0.741 55.310 56.287 -0.392 0.000 0.794 305 K CB 1.719 33.713 32.500 -0.843 0.000 1.188 305 K HN 0.369 nan 8.250 nan 0.000 0.428 306 V N 3.263 122.961 119.914 -0.359 0.000 3.155 306 V HA 0.605 4.727 4.120 0.003 0.000 0.313 306 V C -0.674 175.164 176.094 -0.426 0.000 1.162 306 V CA -0.849 61.191 62.300 -0.435 0.000 1.048 306 V CB 1.406 33.105 31.823 -0.206 0.000 1.092 306 V HN 0.595 nan 8.190 nan 0.000 0.447 307 F N 0.000 119.926 119.950 -0.040 0.000 2.286 307 F HA 0.000 4.529 4.527 0.003 0.000 0.279 307 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 307 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 307 F HN 0.000 nan 8.300 nan 0.000 0.574