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 1eg5_1_A DATA FIRST_RESID 2 DATA SEQUENCE RVYFDNNATT RVDDRVLEEX IVFYREKYGN PNSAHGXGIE ANLHXEKARE DATA SEQUENCE KVAKVLGVSP SEIFFTSCAT ESINWILKTV AETFEKRKRT IITTPIEHKA DATA SEQUENCE VLETXKYLSX KGFKVKYVPV DSRGVVKLEE LEKLVDEDTF LVSIXAANNE DATA SEQUENCE VGTIQPVEDV TRIVKKKNKE TLVHVDAVQT IGKIPFSLEK LEVDYASFSA DATA SEQUENCE HKFHGPKGVG ITYIRKGVPI RPLIHGGGQE RGLRSGTQNV PGIVGAARAX DATA SEQUENCE EIAVEELSEA AKHXEKLRSK LVSGLXNLGA HIITPLEISL PNTLSVSFPN DATA SEQUENCE IRGSTLQNLL SGYGIYVSTX XXXXXXXXXX XHVLDAXGVD RRIAQGAIRI DATA SEQUENCE SLCKYNTEEE VDYFLKKIEE ILSFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.285 176.300 -0.025 0.000 0.893 2 R CA 0.000 56.103 56.100 0.005 0.000 0.921 2 R CB 0.000 30.377 30.300 0.128 0.000 0.687 3 V N 5.399 125.270 119.914 -0.073 0.000 2.349 3 V HA 0.291 4.411 4.120 0.000 0.000 0.284 3 V C -1.055 175.001 176.094 -0.063 0.000 1.014 3 V CA -0.688 61.508 62.300 -0.174 0.000 0.826 3 V CB 1.120 32.703 31.823 -0.401 0.000 1.009 3 V HN 0.653 nan 8.190 nan 0.000 0.431 4 Y N 5.808 126.144 120.300 0.061 0.000 2.535 4 Y HA 0.492 5.042 4.550 0.000 0.000 0.349 4 Y C -0.160 175.952 175.900 0.354 0.000 0.992 4 Y CA -0.907 57.352 58.100 0.265 0.000 1.248 4 Y CB 0.592 39.214 38.460 0.269 0.000 1.124 4 Y HN 0.567 nan 8.280 nan 0.000 0.520 5 F N 4.247 124.088 119.950 -0.183 0.000 2.928 5 F HA 0.219 4.746 4.527 0.000 0.000 0.337 5 F C 0.328 175.930 175.800 -0.330 0.000 1.259 5 F CA -0.722 57.157 58.000 -0.200 0.000 1.267 5 F CB 0.108 39.011 39.000 -0.163 0.000 0.986 5 F HN 0.490 nan 8.300 nan 0.000 0.507 6 D N -0.730 119.328 120.400 -0.571 0.000 2.895 6 D HA 0.156 4.796 4.640 0.000 0.000 0.350 6 D C 0.868 177.032 176.300 -0.226 0.000 1.389 6 D CA 0.193 53.948 54.000 -0.409 0.000 0.812 6 D CB -0.214 40.347 40.800 -0.397 0.000 1.164 6 D HN 0.048 nan 8.370 nan 0.000 0.455 7 N N -0.533 118.142 118.700 -0.041 0.000 2.453 7 N HA -0.018 4.722 4.740 0.000 0.000 0.183 7 N C 1.254 176.813 175.510 0.081 0.000 1.041 7 N CA 0.648 53.802 53.050 0.173 0.000 0.900 7 N CB 0.018 38.623 38.487 0.197 0.000 0.961 7 N HN 0.291 nan 8.380 nan 0.000 0.443 8 N N -0.308 118.412 118.700 0.033 0.000 2.446 8 N HA 0.066 4.806 4.740 0.000 0.000 0.179 8 N C 1.335 176.868 175.510 0.039 0.000 1.054 8 N CA 0.271 53.330 53.050 0.015 0.000 0.905 8 N CB 0.164 38.654 38.487 0.005 0.000 0.973 8 N HN 0.255 nan 8.380 nan 0.000 0.448 9 A N -0.076 122.796 122.820 0.088 0.000 1.911 9 A HA 0.094 4.414 4.320 0.000 0.000 0.212 9 A C 1.136 178.843 177.584 0.205 0.000 1.189 9 A CA 0.981 53.103 52.037 0.142 0.000 0.639 9 A CB 0.403 19.493 19.000 0.151 0.000 0.839 9 A HN 0.194 nan 8.150 nan 0.000 0.449 10 T N -2.385 112.307 114.554 0.230 0.000 2.774 10 T HA 0.472 4.822 4.350 0.000 0.000 0.325 10 T C -1.129 173.724 174.700 0.255 0.000 1.753 10 T CA 0.126 62.395 62.100 0.282 0.000 1.024 10 T CB 0.815 69.912 68.868 0.382 0.000 1.628 10 T HN 0.811 nan 8.240 nan 0.000 0.497 11 T N 0.032 114.663 114.554 0.128 0.000 2.887 11 T HA 0.716 5.066 4.350 0.000 0.000 0.292 11 T C -0.364 174.368 174.700 0.054 0.000 1.087 11 T CA -0.970 61.181 62.100 0.084 0.000 1.009 11 T CB 1.699 70.447 68.868 -0.199 0.000 1.203 11 T HN 0.768 nan 8.240 nan 0.000 0.518 12 R N 0.942 121.507 120.500 0.109 0.000 2.438 12 R HA 0.505 4.846 4.340 0.000 0.000 0.287 12 R C -0.496 175.938 176.300 0.223 0.000 1.077 12 R CA -0.546 55.608 56.100 0.090 0.000 1.034 12 R CB 0.439 30.772 30.300 0.054 0.000 0.993 12 R HN 0.582 nan 8.270 nan 0.000 0.459 13 V N 4.542 124.535 119.914 0.130 0.000 2.655 13 V HA -0.070 4.050 4.120 0.000 0.000 0.300 13 V C 0.749 176.935 176.094 0.154 0.000 1.044 13 V CA 0.162 62.553 62.300 0.153 0.000 1.095 13 V CB 0.941 32.820 31.823 0.093 0.000 0.952 13 V HN 0.825 nan 8.190 nan 0.000 0.485 14 D N 3.519 124.040 120.400 0.202 0.000 2.455 14 D HA -0.047 4.593 4.640 0.000 0.000 0.241 14 D C 0.778 177.119 176.300 0.067 0.000 1.138 14 D CA -0.252 53.828 54.000 0.135 0.000 0.877 14 D CB 1.146 42.061 40.800 0.191 0.000 1.187 14 D HN 0.567 nan 8.370 nan 0.000 0.451 15 D N 3.779 124.180 120.400 0.003 0.000 2.149 15 D HA -0.169 4.471 4.640 0.000 0.000 0.198 15 D C 1.853 178.169 176.300 0.027 0.000 0.990 15 D CA 1.042 55.042 54.000 -0.002 0.000 0.839 15 D CB 0.103 40.877 40.800 -0.042 0.000 0.948 15 D HN 0.492 nan 8.370 nan 0.000 0.460 16 R N 0.299 120.823 120.500 0.039 0.000 2.092 16 R HA -0.039 4.301 4.340 0.000 0.000 0.231 16 R C 2.436 178.778 176.300 0.069 0.000 1.119 16 R CA 0.466 56.598 56.100 0.052 0.000 0.970 16 R CB -0.192 30.144 30.300 0.060 0.000 0.864 16 R HN 0.077 nan 8.270 nan 0.000 0.440 17 V N 1.130 121.096 119.914 0.086 0.000 2.307 17 V HA -0.201 3.919 4.120 0.000 0.000 0.245 17 V C 2.114 178.259 176.094 0.085 0.000 1.045 17 V CA 1.373 63.729 62.300 0.094 0.000 1.024 17 V CB -0.412 31.483 31.823 0.120 0.000 0.651 17 V HN 0.216 nan 8.190 nan 0.000 0.449 18 L N 0.452 121.724 121.223 0.082 0.000 2.046 18 L HA -0.175 4.165 4.340 0.000 0.000 0.208 18 L C 2.429 179.352 176.870 0.088 0.000 1.077 18 L CA 2.234 57.127 54.840 0.088 0.000 0.747 18 L CB -0.770 41.330 42.059 0.068 0.000 0.896 18 L HN 0.464 nan 8.230 nan 0.000 0.432 19 E N -0.395 119.845 120.200 0.067 0.000 2.085 19 E HA -0.189 4.161 4.350 0.000 0.000 0.194 19 E C 0.762 177.404 176.600 0.070 0.000 0.994 19 E CA 0.836 57.270 56.400 0.057 0.000 0.801 19 E CB -0.049 29.676 29.700 0.040 0.000 0.743 19 E HN 0.642 nan 8.360 nan 0.000 0.453 23 V N 1.445 121.333 119.914 -0.042 0.000 2.407 23 V HA -0.234 3.887 4.120 0.000 0.000 0.248 23 V C 1.996 177.814 176.094 -0.460 0.000 1.055 23 V CA 2.287 64.420 62.300 -0.278 0.000 1.049 23 V CB -0.570 30.981 31.823 -0.455 0.000 0.662 23 V HN 0.296 nan 8.190 nan 0.000 0.455 24 F N -1.801 118.065 119.950 -0.140 0.000 2.558 24 F HA 0.026 4.553 4.527 0.000 0.000 0.298 24 F C 1.993 177.724 175.800 -0.115 0.000 1.119 24 F CA 0.860 58.754 58.000 -0.178 0.000 1.451 24 F CB -0.517 38.312 39.000 -0.284 0.000 1.091 24 F HN 0.145 nan 8.300 nan 0.000 0.563 25 Y N -0.670 119.710 120.300 0.133 0.000 2.301 25 Y HA 0.016 4.566 4.550 0.000 0.000 0.295 25 Y C 2.380 178.323 175.900 0.072 0.000 1.119 25 Y CA 0.613 58.772 58.100 0.097 0.000 1.162 25 Y CB -0.042 38.448 38.460 0.049 0.000 1.046 25 Y HN -0.210 nan 8.280 nan 0.000 0.538 26 R N -0.490 120.137 120.500 0.212 0.000 2.105 26 R HA 0.018 4.358 4.340 0.000 0.000 0.214 26 R C 1.486 177.918 176.300 0.220 0.000 1.091 26 R CA 1.220 57.403 56.100 0.138 0.000 1.007 26 R CB 0.135 30.480 30.300 0.075 0.000 0.912 26 R HN 0.361 nan 8.270 nan 0.000 0.450 27 E N 0.049 120.327 120.200 0.131 0.000 2.279 27 E HA 0.079 4.429 4.350 0.000 0.000 0.199 27 E C 0.178 176.711 176.600 -0.112 0.000 0.893 27 E CA 0.236 56.668 56.400 0.054 0.000 0.978 27 E CB 0.506 30.147 29.700 -0.098 0.000 0.964 27 E HN -0.040 nan 8.360 nan 0.000 0.486 28 K N 1.672 121.919 120.400 -0.254 0.000 2.765 28 K HA 0.121 4.441 4.320 0.000 0.000 0.246 28 K C -0.457 176.083 176.600 -0.100 0.000 1.254 28 K CA -0.189 55.908 56.287 -0.317 0.000 1.219 28 K CB 0.115 32.262 32.500 -0.590 0.000 1.747 28 K HN 0.288 nan 8.250 nan 0.000 0.372 29 Y N -1.887 118.416 120.300 0.004 0.000 2.493 29 Y HA 0.292 4.842 4.550 0.000 0.000 0.275 29 Y C 0.772 176.723 175.900 0.085 0.000 1.183 29 Y CA -1.245 56.891 58.100 0.060 0.000 1.258 29 Y CB -0.288 38.206 38.460 0.056 0.000 1.108 29 Y HN 0.079 nan 8.280 nan 0.000 0.521 30 G N 1.434 110.176 108.800 -0.098 0.000 2.614 30 G HA2 -0.061 3.899 3.960 0.000 0.000 0.239 30 G HA3 -0.061 3.899 3.960 0.000 0.000 0.239 30 G C -0.803 174.158 174.900 0.102 0.000 1.240 30 G CA -0.624 44.500 45.100 0.039 0.000 0.842 30 G HN 0.580 nan 8.290 nan 0.000 0.584 31 N N 1.374 120.136 118.700 0.103 0.000 2.442 31 N HA 0.222 4.962 4.740 0.000 0.000 0.265 31 N C -0.945 174.569 175.510 0.008 0.000 1.138 31 N CA -1.581 51.504 53.050 0.058 0.000 0.956 31 N CB 1.479 39.996 38.487 0.049 0.000 1.067 31 N HN 0.155 nan 8.380 nan 0.000 0.474 32 P HA -0.127 nan 4.420 nan 0.000 0.226 32 P C -0.278 177.010 177.300 -0.022 0.000 1.146 32 P CA 1.118 64.219 63.100 0.001 0.000 0.773 32 P CB 0.271 31.976 31.700 0.008 0.000 0.772 33 N N -0.885 117.797 118.700 -0.030 0.000 2.299 33 N HA 0.035 4.775 4.740 0.000 0.000 0.187 33 N C 0.379 175.838 175.510 -0.085 0.000 1.099 33 N CA 0.198 53.225 53.050 -0.038 0.000 0.867 33 N CB 0.057 38.535 38.487 -0.015 0.000 0.974 33 N HN 0.049 nan 8.380 nan 0.000 0.477 34 S N 0.610 116.217 115.700 -0.156 0.000 2.564 34 S HA 0.280 4.750 4.470 0.000 0.000 0.278 34 S C 1.274 175.667 174.600 -0.345 0.000 1.333 34 S CA -0.452 57.551 58.200 -0.327 0.000 1.048 34 S CB 1.570 64.388 63.200 -0.636 0.000 0.900 34 S HN 0.341 nan 8.310 nan 0.000 0.505 35 A N 2.220 124.876 122.820 -0.273 0.000 2.167 35 A HA 0.079 4.399 4.320 0.000 0.000 0.214 35 A C 0.692 178.214 177.584 -0.104 0.000 1.151 35 A CA 0.636 52.587 52.037 -0.142 0.000 0.735 35 A CB -0.701 18.265 19.000 -0.057 0.000 0.802 35 A HN 0.963 nan 8.150 nan 0.000 0.467 36 H N -2.041 117.031 119.070 0.004 0.000 2.509 36 H HA 0.608 5.164 4.556 0.000 0.000 0.360 36 H C 1.038 176.362 175.328 -0.007 0.000 1.398 36 H CA -0.910 55.138 56.048 -0.001 0.000 1.429 36 H CB -0.612 29.149 29.762 -0.002 0.000 1.611 36 H HN 0.095 nan 8.280 nan 0.000 0.606 40 I N 1.539 122.111 120.570 0.004 0.000 2.226 40 I HA -0.074 4.096 4.170 0.000 0.000 0.245 40 I C 2.506 178.645 176.117 0.037 0.000 1.100 40 I CA 1.942 63.249 61.300 0.011 0.000 1.374 40 I CB -0.005 38.004 38.000 0.014 0.000 1.057 40 I HN 0.398 nan 8.210 nan 0.000 0.413 41 E N 1.356 121.595 120.200 0.066 0.000 2.085 41 E HA -0.271 4.080 4.350 0.000 0.000 0.194 41 E C 2.249 178.986 176.600 0.229 0.000 0.994 41 E CA 1.491 57.965 56.400 0.124 0.000 0.801 41 E CB -0.046 29.719 29.700 0.108 0.000 0.743 41 E HN 0.490 nan 8.360 nan 0.000 0.453 42 A N 0.958 123.881 122.820 0.172 0.000 1.898 42 A HA -0.214 4.106 4.320 0.000 0.000 0.216 42 A C 1.976 179.634 177.584 0.123 0.000 1.181 42 A CA 1.687 53.846 52.037 0.203 0.000 0.620 42 A CB -0.850 18.227 19.000 0.129 0.000 0.819 42 A HN 0.398 nan 8.150 nan 0.000 0.442 43 N N -0.493 118.244 118.700 0.062 0.000 2.104 43 N HA -0.160 4.580 4.740 0.000 0.000 0.190 43 N C 1.597 177.115 175.510 0.015 0.000 1.024 43 N CA 1.451 54.516 53.050 0.024 0.000 0.853 43 N CB -0.254 38.237 38.487 0.006 0.000 1.008 43 N HN 0.289 nan 8.380 nan 0.000 0.424 44 L N 1.106 122.333 121.223 0.007 0.000 1.989 44 L HA -0.114 4.226 4.340 0.000 0.000 0.211 44 L C 0.738 177.547 176.870 -0.101 0.000 1.071 44 L CA 1.654 56.452 54.840 -0.069 0.000 0.749 44 L CB -1.362 40.619 42.059 -0.131 0.000 0.890 44 L HN 0.338 nan 8.230 nan 0.000 0.431 48 K N 1.530 121.926 120.400 -0.007 0.000 2.057 48 K HA 0.045 4.365 4.320 0.000 0.000 0.207 48 K C 2.093 178.708 176.600 0.026 0.000 1.049 48 K CA 1.407 57.694 56.287 -0.000 0.000 0.931 48 K CB -0.020 32.475 32.500 -0.008 0.000 0.714 48 K HN 0.106 nan 8.250 nan 0.000 0.440 49 A N 1.450 124.280 122.820 0.016 0.000 1.883 49 A HA -0.212 4.108 4.320 0.000 0.000 0.217 49 A C 2.090 179.781 177.584 0.179 0.000 1.186 49 A CA 1.552 53.609 52.037 0.033 0.000 0.624 49 A CB -0.513 18.412 19.000 -0.126 0.000 0.822 49 A HN 0.232 nan 8.150 nan 0.000 0.444 50 R N -0.283 120.364 120.500 0.246 0.000 2.091 50 R HA -0.178 4.162 4.340 0.000 0.000 0.238 50 R C 2.047 178.400 176.300 0.088 0.000 1.136 50 R CA 1.891 58.146 56.100 0.258 0.000 0.959 50 R CB -0.252 30.155 30.300 0.179 0.000 0.856 50 R HN 0.703 nan 8.270 nan 0.000 0.437 51 E N -0.064 120.168 120.200 0.054 0.000 2.106 51 E HA -0.203 4.147 4.350 0.000 0.000 0.192 51 E C 1.910 178.520 176.600 0.017 0.000 0.984 51 E CA 1.170 57.581 56.400 0.018 0.000 0.806 51 E CB 0.041 29.746 29.700 0.007 0.000 0.750 51 E HN 0.255 nan 8.360 nan 0.000 0.458 52 K N 0.768 121.189 120.400 0.034 0.000 2.097 52 K HA -0.115 4.205 4.320 0.000 0.000 0.205 52 K C 1.969 178.576 176.600 0.011 0.000 1.050 52 K CA 0.938 57.238 56.287 0.023 0.000 0.938 52 K CB 0.121 32.641 32.500 0.034 0.000 0.718 52 K HN -0.044 nan 8.250 nan 0.000 0.442 53 V N 1.300 121.237 119.914 0.039 0.000 2.358 53 V HA -0.196 3.924 4.120 0.000 0.000 0.246 53 V C 2.443 178.508 176.094 -0.048 0.000 1.047 53 V CA 1.879 64.179 62.300 -0.001 0.000 1.035 53 V CB -0.550 31.311 31.823 0.062 0.000 0.658 53 V HN 0.509 nan 8.190 nan 0.000 0.452 54 A N -0.063 122.740 122.820 -0.027 0.000 1.908 54 A HA -0.292 4.028 4.320 0.000 0.000 0.218 54 A C 2.330 179.889 177.584 -0.041 0.000 1.181 54 A CA 2.330 54.348 52.037 -0.032 0.000 0.627 54 A CB -0.513 18.475 19.000 -0.020 0.000 0.818 54 A HN 0.538 nan 8.150 nan 0.000 0.445 55 K N -0.366 120.014 120.400 -0.034 0.000 2.026 55 K HA -0.103 4.217 4.320 0.000 0.000 0.208 55 K C 1.797 178.365 176.600 -0.054 0.000 1.048 55 K CA 1.662 57.927 56.287 -0.037 0.000 0.929 55 K CB -0.293 32.192 32.500 -0.025 0.000 0.713 55 K HN 0.209 nan 8.250 nan 0.000 0.439 56 V N 1.549 121.424 119.914 -0.065 0.000 2.343 56 V HA -0.223 3.897 4.120 0.000 0.000 0.247 56 V C 2.100 178.131 176.094 -0.105 0.000 1.051 56 V CA 1.583 63.831 62.300 -0.088 0.000 1.036 56 V CB -0.275 31.479 31.823 -0.114 0.000 0.654 56 V HN 0.343 nan 8.190 nan 0.000 0.451 57 L N 0.090 121.240 121.223 -0.120 0.000 2.558 57 L HA 0.286 4.626 4.340 0.000 0.000 0.225 57 L C 1.598 178.384 176.870 -0.139 0.000 1.128 57 L CA 0.764 55.525 54.840 -0.133 0.000 0.868 57 L CB -0.506 41.463 42.059 -0.150 0.000 1.006 57 L HN 0.548 nan 8.230 nan 0.000 0.454 58 G N 1.141 109.879 108.800 -0.104 0.000 2.198 58 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 58 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 58 G C 0.078 174.929 174.900 -0.082 0.000 1.042 58 G CA 0.354 45.397 45.100 -0.094 0.000 0.791 58 G HN 0.292 nan 8.290 nan 0.000 0.502 59 V N -4.384 115.497 119.914 -0.054 0.000 3.139 59 V HA 0.960 5.080 4.120 0.000 0.000 0.310 59 V C 0.579 176.686 176.094 0.021 0.000 1.260 59 V CA -0.351 61.952 62.300 0.005 0.000 1.064 59 V CB 1.534 33.402 31.823 0.074 0.000 1.160 59 V HN 0.534 nan 8.190 nan 0.000 0.470 60 S N 1.169 116.900 115.700 0.052 0.000 2.554 60 S HA 0.452 4.922 4.470 0.000 0.000 0.278 60 S C -1.915 172.684 174.600 -0.001 0.000 1.242 60 S CA -0.652 57.560 58.200 0.020 0.000 1.051 60 S CB 1.388 64.601 63.200 0.022 0.000 0.986 60 S HN 0.775 nan 8.310 nan 0.000 0.502 61 P HA -0.138 nan 4.420 nan 0.000 0.217 61 P C 1.420 178.641 177.300 -0.131 0.000 1.148 61 P CA 1.076 64.138 63.100 -0.062 0.000 0.828 61 P CB -0.012 31.663 31.700 -0.042 0.000 0.783 62 S N -1.111 114.527 115.700 -0.103 0.000 2.555 62 S HA -0.079 4.391 4.470 0.000 0.000 0.230 62 S C 1.485 175.968 174.600 -0.194 0.000 0.978 62 S CA 0.765 58.877 58.200 -0.147 0.000 0.934 62 S CB -0.886 62.285 63.200 -0.048 0.000 0.766 62 S HN 0.273 nan 8.310 nan 0.000 0.533 63 E N 0.223 120.356 120.200 -0.111 0.000 2.474 63 E HA 0.235 4.585 4.350 0.000 0.000 0.195 63 E C -0.446 176.140 176.600 -0.024 0.000 1.039 63 E CA -0.142 56.258 56.400 -0.001 0.000 0.881 63 E CB 0.304 30.065 29.700 0.101 0.000 0.970 63 E HN 0.461 nan 8.360 nan 0.000 0.486 64 I N 1.280 121.677 120.570 -0.288 0.000 2.336 64 I HA 0.280 4.450 4.170 0.000 0.000 0.292 64 I C -0.412 175.270 176.117 -0.724 0.000 0.991 64 I CA -0.395 60.716 61.300 -0.314 0.000 1.227 64 I CB 0.196 38.019 38.000 -0.294 0.000 1.366 64 I HN -0.138 nan 8.210 nan 0.000 0.466 65 F N 5.704 125.546 119.950 -0.180 0.000 2.540 65 F HA 0.507 5.034 4.527 0.000 0.000 0.317 65 F C -0.224 175.454 175.800 -0.204 0.000 1.104 65 F CA -0.643 57.311 58.000 -0.077 0.000 0.913 65 F CB 1.645 40.841 39.000 0.327 0.000 1.170 65 F HN 0.148 nan 8.300 nan 0.000 0.450 66 F N 1.200 121.334 119.950 0.308 0.000 2.420 66 F HA 0.597 5.124 4.527 0.000 0.000 0.342 66 F C 0.610 176.507 175.800 0.163 0.000 1.113 66 F CA -0.506 57.619 58.000 0.207 0.000 1.059 66 F CB 1.747 40.811 39.000 0.107 0.000 1.128 66 F HN 0.517 nan 8.300 nan 0.000 0.475 67 T N -2.402 112.359 114.554 0.345 0.000 2.773 67 T HA 0.291 4.641 4.350 0.000 0.000 0.278 67 T C 0.825 175.621 174.700 0.160 0.000 1.011 67 T CA -0.103 62.110 62.100 0.188 0.000 1.014 67 T CB 1.259 70.243 68.868 0.193 0.000 1.293 67 T HN 0.454 nan 8.240 nan 0.000 0.554 68 S N -0.958 114.798 115.700 0.094 0.000 2.527 68 S HA 0.273 4.743 4.470 0.000 0.000 0.222 68 S C 0.971 175.624 174.600 0.087 0.000 0.985 68 S CA 0.025 58.269 58.200 0.073 0.000 0.921 68 S CB -1.547 61.673 63.200 0.033 0.000 0.772 68 S HN 1.545 nan 8.310 nan 0.000 0.529 69 C N -2.551 116.820 119.300 0.120 0.000 3.045 69 C HA 0.802 5.262 4.460 0.000 0.000 0.338 69 C C 1.360 176.439 174.990 0.147 0.000 1.267 69 C CA -0.853 58.243 59.018 0.132 0.000 1.177 69 C CB 0.804 28.601 27.740 0.094 0.000 1.380 69 C HN 0.294 nan 8.230 nan 0.000 0.469 70 A N 0.539 123.442 122.820 0.138 0.000 1.972 70 A HA 0.060 4.380 4.320 0.000 0.000 0.219 70 A C 1.868 179.505 177.584 0.087 0.000 1.169 70 A CA 2.796 54.902 52.037 0.116 0.000 0.635 70 A CB -1.114 17.917 19.000 0.051 0.000 0.810 70 A HN 1.169 nan 8.150 nan 0.000 0.446 71 T N -0.506 114.092 114.554 0.072 0.000 2.746 71 T HA -0.154 4.196 4.350 0.000 0.000 0.267 71 T C 1.853 176.598 174.700 0.074 0.000 1.039 71 T CA 1.462 63.604 62.100 0.071 0.000 1.142 71 T CB -0.202 68.714 68.868 0.079 0.000 0.866 71 T HN 0.722 nan 8.240 nan 0.000 0.444 72 E N 0.829 121.079 120.200 0.084 0.000 2.051 72 E HA -0.137 4.214 4.350 0.000 0.000 0.192 72 E C 2.325 179.024 176.600 0.165 0.000 0.991 72 E CA 1.248 57.699 56.400 0.086 0.000 0.799 72 E CB -0.080 29.657 29.700 0.063 0.000 0.748 72 E HN 0.349 nan 8.360 nan 0.000 0.449 73 S N 0.600 116.429 115.700 0.215 0.000 2.370 73 S HA -0.165 4.305 4.470 0.000 0.000 0.226 73 S C 1.963 176.636 174.600 0.122 0.000 1.033 73 S CA 1.234 59.616 58.200 0.302 0.000 1.011 73 S CB -0.235 63.132 63.200 0.278 0.000 0.852 73 S HN 0.294 nan 8.310 nan 0.000 0.457 74 I N 1.620 122.217 120.570 0.045 0.000 2.252 74 I HA -0.196 3.975 4.170 0.000 0.000 0.245 74 I C 2.083 178.143 176.117 -0.095 0.000 1.102 74 I CA 1.067 62.313 61.300 -0.090 0.000 1.385 74 I CB -0.417 37.582 38.000 -0.000 0.000 1.064 74 I HN 0.232 nan 8.210 nan 0.000 0.414 75 N N -0.018 118.683 118.700 0.001 0.000 2.120 75 N HA -0.248 4.492 4.740 0.000 0.000 0.188 75 N C 1.452 176.991 175.510 0.048 0.000 1.024 75 N CA 1.208 54.256 53.050 -0.002 0.000 0.852 75 N CB -0.339 38.148 38.487 -0.001 0.000 1.003 75 N HN 0.412 nan 8.380 nan 0.000 0.424 76 W N 1.712 122.934 121.300 -0.129 0.000 2.333 76 W HA -0.059 4.601 4.660 0.000 0.000 0.316 76 W C 1.690 178.093 176.519 -0.194 0.000 1.215 76 W CA 1.162 58.424 57.345 -0.138 0.000 1.278 76 W CB -0.888 28.502 29.460 -0.117 0.000 1.154 76 W HN 0.036 nan 8.180 nan 0.000 0.486 77 I N 0.125 120.496 120.570 -0.331 0.000 2.163 77 I HA -0.349 3.821 4.170 0.000 0.000 0.240 77 I C 2.617 178.442 176.117 -0.486 0.000 1.081 77 I CA 1.612 62.516 61.300 -0.660 0.000 1.353 77 I CB -0.871 36.627 38.000 -0.837 0.000 1.054 77 I HN -0.073 nan 8.210 nan 0.000 0.407 78 L N 0.316 121.320 121.223 -0.365 0.000 2.017 78 L HA -0.215 4.125 4.340 0.000 0.000 0.208 78 L C 2.557 179.344 176.870 -0.138 0.000 1.073 78 L CA 1.594 56.285 54.840 -0.249 0.000 0.745 78 L CB -0.654 41.286 42.059 -0.197 0.000 0.894 78 L HN 0.187 nan 8.230 nan 0.000 0.432 79 K N -0.322 120.035 120.400 -0.071 0.000 2.057 79 K HA -0.129 4.191 4.320 0.000 0.000 0.206 79 K C 2.149 178.759 176.600 0.017 0.000 1.050 79 K CA 1.903 58.197 56.287 0.011 0.000 0.935 79 K CB -0.270 32.270 32.500 0.067 0.000 0.715 79 K HN 0.449 nan 8.250 nan 0.000 0.439 80 T N -1.570 112.988 114.554 0.006 0.000 2.985 80 T HA 0.001 4.351 4.350 0.000 0.000 0.266 80 T C 1.998 176.689 174.700 -0.015 0.000 1.076 80 T CA 0.466 62.580 62.100 0.023 0.000 1.135 80 T CB -0.162 68.753 68.868 0.078 0.000 0.890 80 T HN -0.116 nan 8.240 nan 0.000 0.480 81 V N 1.868 121.748 119.914 -0.057 0.000 2.379 81 V HA 0.052 4.172 4.120 0.000 0.000 0.245 81 V C 3.247 179.443 176.094 0.170 0.000 1.044 81 V CA 1.446 63.782 62.300 0.061 0.000 1.036 81 V CB -1.277 30.554 31.823 0.013 0.000 0.664 81 V HN 0.667 nan 8.190 nan 0.000 0.453 82 A N -0.219 122.648 122.820 0.079 0.000 1.902 82 A HA -0.283 4.037 4.320 0.000 0.000 0.217 82 A C 2.259 179.848 177.584 0.009 0.000 1.181 82 A CA 2.025 54.003 52.037 -0.098 0.000 0.623 82 A CB -0.548 18.153 19.000 -0.497 0.000 0.818 82 A HN 0.620 nan 8.150 nan 0.000 0.443 83 E N -0.204 120.024 120.200 0.046 0.000 2.097 83 E HA -0.223 4.127 4.350 0.000 0.000 0.196 83 E C 2.017 178.630 176.600 0.021 0.000 1.000 83 E CA 2.026 58.480 56.400 0.090 0.000 0.804 83 E CB -0.230 29.518 29.700 0.079 0.000 0.740 83 E HN 0.750 nan 8.360 nan 0.000 0.454 84 T N -2.225 112.296 114.554 -0.055 0.000 2.995 84 T HA -0.093 4.257 4.350 0.000 0.000 0.269 84 T C 1.277 175.744 174.700 -0.389 0.000 1.091 84 T CA 0.706 62.679 62.100 -0.212 0.000 1.128 84 T CB -0.305 68.388 68.868 -0.292 0.000 0.891 84 T HN 0.143 nan 8.240 nan 0.000 0.492 85 F N 1.557 121.368 119.950 -0.230 0.000 2.693 85 F HA 0.393 4.920 4.527 0.000 0.000 0.303 85 F C 0.911 176.604 175.800 -0.179 0.000 1.097 85 F CA -0.831 56.974 58.000 -0.324 0.000 1.330 85 F CB -0.080 38.401 39.000 -0.865 0.000 1.067 85 F HN 0.141 nan 8.300 nan 0.000 0.565 86 E N 1.380 121.616 120.200 0.060 0.000 2.465 86 E HA -0.054 4.297 4.350 0.000 0.000 0.260 86 E C 0.415 176.998 176.600 -0.028 0.000 0.980 86 E CA 0.338 56.758 56.400 0.033 0.000 0.927 86 E CB 0.181 29.910 29.700 0.049 0.000 0.934 86 E HN 0.196 nan 8.360 nan 0.000 0.459 87 K N 1.445 121.805 120.400 -0.066 0.000 3.209 87 K HA -0.303 4.017 4.320 0.000 0.000 0.289 87 K C 0.510 177.100 176.600 -0.017 0.000 1.191 87 K CA 1.029 57.285 56.287 -0.050 0.000 0.851 87 K CB -0.739 31.734 32.500 -0.044 0.000 1.242 87 K HN 0.505 nan 8.250 nan 0.000 0.480 88 R N -0.643 119.866 120.500 0.015 0.000 3.372 88 R HA 0.180 4.521 4.340 0.000 0.000 0.150 88 R C -0.154 176.211 176.300 0.108 0.000 0.739 88 R CA -0.124 56.014 56.100 0.063 0.000 1.041 88 R CB 0.350 30.699 30.300 0.081 0.000 1.530 88 R HN -0.170 nan 8.270 nan 0.000 0.534 89 K N 0.139 120.624 120.400 0.142 0.000 2.395 89 K HA 0.414 4.734 4.320 0.000 0.000 0.247 89 K C -0.338 176.381 176.600 0.198 0.000 0.973 89 K CA -0.544 55.838 56.287 0.158 0.000 0.828 89 K CB 2.093 34.672 32.500 0.131 0.000 1.272 89 K HN -0.050 nan 8.250 nan 0.000 0.439 90 R N -0.175 120.521 120.500 0.327 0.000 2.526 90 R HA 0.221 4.561 4.340 0.000 0.000 0.346 90 R C -0.754 175.814 176.300 0.448 0.000 0.926 90 R CA 0.047 56.370 56.100 0.372 0.000 1.147 90 R CB 0.858 31.190 30.300 0.053 0.000 1.629 90 R HN 0.592 nan 8.270 nan 0.000 0.516 91 T N 1.843 116.580 114.554 0.305 0.000 2.794 91 T HA 0.520 4.870 4.350 0.000 0.000 0.280 91 T C -0.265 174.255 174.700 -0.300 0.000 0.987 91 T CA -0.238 61.883 62.100 0.035 0.000 0.993 91 T CB 1.666 70.524 68.868 -0.016 0.000 0.939 91 T HN 0.086 nan 8.240 nan 0.000 0.449 92 I N 3.384 123.761 120.570 -0.322 0.000 2.509 92 I HA 0.548 4.718 4.170 0.000 0.000 0.293 92 I C -0.622 175.285 176.117 -0.350 0.000 1.020 92 I CA -1.029 59.967 61.300 -0.508 0.000 1.088 92 I CB 2.041 39.762 38.000 -0.464 0.000 1.267 92 I HN 0.432 nan 8.210 nan 0.000 0.430 93 I N 4.122 124.499 120.570 -0.322 0.000 2.465 93 I HA 0.541 4.711 4.170 0.000 0.000 0.291 93 I C -0.066 175.929 176.117 -0.203 0.000 1.014 93 I CA -0.192 60.957 61.300 -0.253 0.000 1.093 93 I CB 2.244 40.137 38.000 -0.178 0.000 1.267 93 I HN 0.587 nan 8.210 nan 0.000 0.431 94 T N 2.641 117.070 114.554 -0.208 0.000 2.647 94 T HA 0.570 4.920 4.350 0.000 0.000 0.295 94 T C -0.717 174.002 174.700 0.031 0.000 1.126 94 T CA -0.278 61.775 62.100 -0.078 0.000 1.040 94 T CB 1.859 70.701 68.868 -0.044 0.000 1.472 94 T HN 0.747 nan 8.240 nan 0.000 0.500 95 T N -0.133 114.499 114.554 0.130 0.000 2.940 95 T HA 0.663 5.013 4.350 0.000 0.000 0.288 95 T C -2.103 172.756 174.700 0.267 0.000 1.045 95 T CA -1.623 60.586 62.100 0.181 0.000 1.018 95 T CB 1.793 70.721 68.868 0.099 0.000 1.151 95 T HN 0.413 nan 8.240 nan 0.000 0.529 96 P HA 0.161 nan 4.420 nan 0.000 0.245 96 P C 1.280 178.679 177.300 0.166 0.000 1.206 96 P CA 0.263 63.422 63.100 0.099 0.000 0.781 96 P CB -0.239 31.472 31.700 0.017 0.000 0.994 97 I N -4.034 116.619 120.570 0.138 0.000 3.883 97 I HA 0.262 4.432 4.170 0.000 0.000 0.326 97 I C 0.311 176.526 176.117 0.163 0.000 1.283 97 I CA -0.364 61.001 61.300 0.107 0.000 1.161 97 I CB -0.409 37.607 38.000 0.027 0.000 1.012 97 I HN -0.317 nan 8.210 nan 0.000 0.421 98 E N 2.045 122.364 120.200 0.199 0.000 2.422 98 E HA -0.012 4.339 4.350 0.000 0.000 0.260 98 E C -0.436 176.328 176.600 0.273 0.000 1.108 98 E CA 0.102 56.619 56.400 0.195 0.000 0.943 98 E CB 0.548 30.346 29.700 0.164 0.000 0.961 98 E HN 0.397 nan 8.360 nan 0.000 0.443 99 H N 1.020 120.170 119.070 0.134 0.000 2.757 99 H HA 0.008 4.564 4.556 0.000 0.000 0.370 99 H C 1.069 176.452 175.328 0.091 0.000 1.172 99 H CA 0.546 56.674 56.048 0.133 0.000 1.426 99 H CB 0.720 30.530 29.762 0.081 0.000 1.438 99 H HN 0.317 nan 8.280 nan 0.000 0.612 100 K N 2.752 122.946 120.400 -0.344 0.000 2.281 100 K HA -0.172 4.148 4.320 0.000 0.000 0.203 100 K C 2.022 178.649 176.600 0.044 0.000 1.046 100 K CA 0.992 57.169 56.287 -0.182 0.000 0.938 100 K CB -0.064 32.287 32.500 -0.249 0.000 0.737 100 K HN 0.683 nan 8.250 nan 0.000 0.458 101 A N 0.857 123.872 122.820 0.324 0.000 1.940 101 A HA -0.134 4.186 4.320 0.000 0.000 0.219 101 A C 2.308 179.974 177.584 0.137 0.000 1.176 101 A CA 1.478 53.665 52.037 0.251 0.000 0.631 101 A CB -0.413 18.756 19.000 0.282 0.000 0.814 101 A HN 0.080 nan 8.150 nan 0.000 0.446 102 V N -0.126 119.879 119.914 0.152 0.000 2.379 102 V HA -0.139 3.981 4.120 0.000 0.000 0.243 102 V C 2.511 178.655 176.094 0.083 0.000 1.035 102 V CA 1.510 63.871 62.300 0.102 0.000 1.035 102 V CB -0.663 31.237 31.823 0.128 0.000 0.673 102 V HN 0.548 nan 8.190 nan 0.000 0.457 103 L N -0.265 121.000 121.223 0.070 0.000 2.083 103 L HA -0.143 4.198 4.340 0.000 0.000 0.209 103 L C 2.691 179.588 176.870 0.044 0.000 1.083 103 L CA 1.362 56.233 54.840 0.051 0.000 0.752 103 L CB -0.643 41.370 42.059 -0.075 0.000 0.899 103 L HN 0.352 nan 8.230 nan 0.000 0.433 104 E N -0.313 119.901 120.200 0.023 0.000 2.152 104 E HA -0.034 4.316 4.350 0.000 0.000 0.192 104 E C 1.107 177.754 176.600 0.078 0.000 0.983 104 E CA 0.495 56.916 56.400 0.035 0.000 0.818 104 E CB -0.231 29.477 29.700 0.013 0.000 0.758 104 E HN 0.397 nan 8.360 nan 0.000 0.467 108 Y N 2.328 122.658 120.300 0.050 0.000 2.184 108 Y HA 0.053 4.603 4.550 0.000 0.000 0.290 108 Y C 1.648 177.599 175.900 0.084 0.000 1.129 108 Y CA 1.678 59.811 58.100 0.055 0.000 1.144 108 Y CB -0.019 38.464 38.460 0.038 0.000 0.995 108 Y HN 0.084 nan 8.280 nan 0.000 0.513 109 L N -0.383 120.890 121.223 0.084 0.000 2.201 109 L HA -0.135 4.205 4.340 0.000 0.000 0.212 109 L C 1.867 178.829 176.870 0.154 0.000 1.105 109 L CA 0.784 55.638 54.840 0.023 0.000 0.775 109 L CB -0.667 41.357 42.059 -0.059 0.000 0.913 109 L HN 0.129 nan 8.230 nan 0.000 0.440 113 G N 1.289 110.068 108.800 -0.035 0.000 2.179 113 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 113 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 113 G C -0.059 174.726 174.900 -0.191 0.000 0.990 113 G CA -0.247 44.775 45.100 -0.130 0.000 0.646 113 G HN 0.079 nan 8.290 nan 0.000 0.517 114 F N 0.807 120.758 119.950 0.002 0.000 2.370 114 F HA 0.566 5.093 4.527 0.000 0.000 0.324 114 F C 0.987 176.795 175.800 0.014 0.000 1.116 114 F CA -0.267 57.757 58.000 0.041 0.000 1.123 114 F CB 1.095 40.145 39.000 0.082 0.000 1.238 114 F HN -0.077 nan 8.300 nan 0.000 0.536 115 K N 2.397 122.915 120.400 0.197 0.000 2.268 115 K HA 0.453 4.773 4.320 0.000 0.000 0.276 115 K C -1.566 175.041 176.600 0.012 0.000 1.080 115 K CA -0.290 56.044 56.287 0.078 0.000 0.910 115 K CB 0.592 33.118 32.500 0.044 0.000 1.163 115 K HN 0.459 nan 8.250 nan 0.000 0.465 116 V N 5.436 125.329 119.914 -0.035 0.000 2.383 116 V HA 0.250 4.370 4.120 0.000 0.000 0.275 116 V C -0.155 175.744 176.094 -0.324 0.000 1.036 116 V CA -0.602 61.569 62.300 -0.215 0.000 0.889 116 V CB 1.108 32.793 31.823 -0.231 0.000 0.985 116 V HN 0.686 nan 8.190 nan 0.000 0.459 117 K N 4.365 124.534 120.400 -0.385 0.000 2.182 117 K HA 0.578 4.898 4.320 0.000 0.000 0.262 117 K C -1.551 174.778 176.600 -0.453 0.000 0.957 117 K CA -0.605 55.511 56.287 -0.285 0.000 0.842 117 K CB 1.895 34.309 32.500 -0.143 0.000 1.099 117 K HN 0.565 nan 8.250 nan 0.000 0.438 118 Y N 1.013 121.308 120.300 -0.009 0.000 2.402 118 Y HA 0.181 4.731 4.550 0.000 0.000 0.332 118 Y C -0.030 175.868 175.900 -0.003 0.000 0.960 118 Y CA -1.074 57.023 58.100 -0.005 0.000 1.228 118 Y CB 1.206 39.668 38.460 0.003 0.000 1.120 118 Y HN 0.178 nan 8.280 nan 0.000 0.491 119 V N 6.884 126.858 119.914 0.100 0.000 2.479 119 V HA 0.101 4.221 4.120 0.000 0.000 0.281 119 V C -1.707 174.434 176.094 0.079 0.000 1.031 119 V CA -1.601 60.736 62.300 0.063 0.000 1.038 119 V CB 0.178 32.018 31.823 0.027 0.000 0.981 119 V HN 0.558 nan 8.190 nan 0.000 0.478 120 P HA 0.217 nan 4.420 nan 0.000 0.272 120 P C -0.525 176.796 177.300 0.034 0.000 1.240 120 P CA 0.061 63.190 63.100 0.048 0.000 0.791 120 P CB 1.263 32.984 31.700 0.035 0.000 0.978 121 V N -2.046 117.884 119.914 0.026 0.000 2.919 121 V HA 0.528 4.648 4.120 0.000 0.000 0.316 121 V C 0.025 176.124 176.094 0.007 0.000 1.077 121 V CA -1.016 61.293 62.300 0.016 0.000 0.977 121 V CB 1.339 33.170 31.823 0.014 0.000 1.039 121 V HN 0.589 nan 8.190 nan 0.000 0.441 122 D N 1.641 122.042 120.400 0.002 0.000 2.447 122 D HA 0.183 4.823 4.640 0.000 0.000 0.265 122 D C 1.416 177.712 176.300 -0.006 0.000 1.250 122 D CA 0.215 54.214 54.000 -0.002 0.000 1.046 122 D CB 0.596 41.394 40.800 -0.004 0.000 1.095 122 D HN 0.837 nan 8.370 nan 0.000 0.555 123 S N -1.121 114.574 115.700 -0.008 0.000 2.500 123 S HA -0.140 4.330 4.470 0.000 0.000 0.239 123 S C 1.288 175.879 174.600 -0.016 0.000 0.989 123 S CA 0.328 58.520 58.200 -0.012 0.000 0.951 123 S CB -0.389 62.803 63.200 -0.013 0.000 0.759 123 S HN 0.480 nan 8.310 nan 0.000 0.523 124 R N 0.476 120.966 120.500 -0.015 0.000 2.334 124 R HA 0.274 4.615 4.340 0.000 0.000 0.216 124 R C 1.466 177.755 176.300 -0.018 0.000 0.905 124 R CA 0.484 56.573 56.100 -0.019 0.000 1.064 124 R CB -0.079 30.210 30.300 -0.018 0.000 1.046 124 R HN 0.586 nan 8.270 nan 0.000 0.508 125 G N 1.203 109.994 108.800 -0.015 0.000 2.141 125 G HA2 -0.248 3.713 3.960 0.000 0.000 0.242 125 G HA3 -0.248 3.713 3.960 0.000 0.000 0.242 125 G C 0.137 175.033 174.900 -0.008 0.000 0.982 125 G CA 0.068 45.160 45.100 -0.014 0.000 0.662 125 G HN 0.138 nan 8.290 nan 0.000 0.527 126 V N 1.077 120.987 119.914 -0.006 0.000 2.465 126 V HA 0.548 4.668 4.120 0.000 0.000 0.279 126 V C 1.325 177.421 176.094 0.003 0.000 1.045 126 V CA -0.305 61.993 62.300 -0.003 0.000 0.938 126 V CB 1.674 33.494 31.823 -0.005 0.000 0.986 126 V HN 0.534 nan 8.190 nan 0.000 0.467 127 V N 6.353 126.271 119.914 0.006 0.000 2.617 127 V HA 0.059 4.179 4.120 0.000 0.000 0.304 127 V C 0.808 176.907 176.094 0.008 0.000 1.040 127 V CA -0.043 62.264 62.300 0.011 0.000 1.149 127 V CB 0.509 32.339 31.823 0.012 0.000 0.914 127 V HN 0.879 nan 8.190 nan 0.000 0.487 128 K N 7.161 127.567 120.400 0.010 0.000 2.278 128 K HA 0.164 4.484 4.320 0.000 0.000 0.289 128 K C 1.003 177.605 176.600 0.004 0.000 1.080 128 K CA -0.134 56.157 56.287 0.007 0.000 0.934 128 K CB 0.560 33.065 32.500 0.009 0.000 1.093 128 K HN 0.684 nan 8.250 nan 0.000 0.459 129 L N 2.259 123.483 121.223 0.001 0.000 2.079 129 L HA -0.245 4.095 4.340 0.000 0.000 0.210 129 L C 2.061 178.930 176.870 -0.002 0.000 1.081 129 L CA 1.539 56.379 54.840 -0.001 0.000 0.752 129 L CB -0.257 41.800 42.059 -0.002 0.000 0.896 129 L HN 0.662 nan 8.230 nan 0.000 0.433 130 E N -0.232 119.968 120.200 -0.001 0.000 2.077 130 E HA -0.207 4.143 4.350 0.000 0.000 0.193 130 E C 2.077 178.676 176.600 -0.000 0.000 0.989 130 E CA 1.035 57.434 56.400 -0.001 0.000 0.800 130 E CB -0.019 29.681 29.700 -0.000 0.000 0.746 130 E HN 0.454 nan 8.360 nan 0.000 0.452 131 E N 0.711 120.912 120.200 0.002 0.000 2.204 131 E HA -0.151 4.199 4.350 0.000 0.000 0.194 131 E C 2.156 178.756 176.600 -0.001 0.000 0.989 131 E CA 0.400 56.802 56.400 0.004 0.000 0.824 131 E CB -0.191 29.514 29.700 0.010 0.000 0.756 131 E HN 0.176 nan 8.360 nan 0.000 0.477 132 L N 1.774 122.995 121.223 -0.003 0.000 2.027 132 L HA -0.121 4.219 4.340 0.000 0.000 0.206 132 L C 2.284 179.146 176.870 -0.013 0.000 1.074 132 L CA 1.853 56.688 54.840 -0.010 0.000 0.745 132 L CB -0.466 41.588 42.059 -0.009 0.000 0.898 132 L HN -0.041 nan 8.230 nan 0.000 0.433 133 E N 0.195 120.390 120.200 -0.009 0.000 2.130 133 E HA -0.317 4.033 4.350 0.000 0.000 0.196 133 E C 2.212 178.806 176.600 -0.010 0.000 0.998 133 E CA 1.718 58.112 56.400 -0.009 0.000 0.806 133 E CB -0.073 29.623 29.700 -0.006 0.000 0.738 133 E HN 0.594 nan 8.360 nan 0.000 0.459 134 K N 0.042 120.437 120.400 -0.007 0.000 2.025 134 K HA -0.059 4.261 4.320 0.000 0.000 0.207 134 K C 2.522 179.116 176.600 -0.010 0.000 1.049 134 K CA 0.878 57.161 56.287 -0.006 0.000 0.933 134 K CB -0.071 32.427 32.500 -0.003 0.000 0.714 134 K HN 0.118 nan 8.250 nan 0.000 0.438 135 L N 1.121 122.335 121.223 -0.014 0.000 2.093 135 L HA -0.055 4.285 4.340 0.000 0.000 0.208 135 L C 0.634 177.483 176.870 -0.034 0.000 1.085 135 L CA 0.180 55.006 54.840 -0.023 0.000 0.755 135 L CB -0.066 41.977 42.059 -0.027 0.000 0.904 135 L HN -0.058 nan 8.230 nan 0.000 0.435 136 V N 1.715 121.608 119.914 -0.036 0.000 2.485 136 V HA -0.026 4.094 4.120 0.000 0.000 0.287 136 V C -0.158 175.918 176.094 -0.030 0.000 1.022 136 V CA 0.103 62.377 62.300 -0.043 0.000 1.067 136 V CB 0.426 32.225 31.823 -0.039 0.000 0.967 136 V HN 0.401 nan 8.190 nan 0.000 0.479 137 D N 2.322 122.704 120.400 -0.031 0.000 2.758 137 D HA 0.247 4.887 4.640 0.000 0.000 0.262 137 D C 0.828 177.122 176.300 -0.009 0.000 1.113 137 D CA -0.703 53.288 54.000 -0.015 0.000 1.114 137 D CB 0.717 41.511 40.800 -0.010 0.000 1.363 137 D HN 0.317 nan 8.370 nan 0.000 0.617 138 E N -1.063 119.140 120.200 0.004 0.000 2.274 138 E HA -0.162 4.188 4.350 0.000 0.000 0.194 138 E C 0.396 177.014 176.600 0.029 0.000 0.996 138 E CA 0.716 57.126 56.400 0.017 0.000 0.840 138 E CB 0.095 29.807 29.700 0.021 0.000 0.772 138 E HN 0.457 nan 8.360 nan 0.000 0.491 139 D N -0.344 120.074 120.400 0.029 0.000 2.349 139 D HA -0.012 4.628 4.640 0.000 0.000 0.215 139 D C -0.388 175.953 176.300 0.067 0.000 1.016 139 D CA 0.304 54.340 54.000 0.059 0.000 0.870 139 D CB 0.313 41.146 40.800 0.055 0.000 0.917 139 D HN -0.083 nan 8.370 nan 0.000 0.524 140 T N 0.938 115.487 114.554 -0.007 0.000 2.738 140 T HA 0.112 4.462 4.350 0.000 0.000 0.293 140 T C 0.837 175.460 174.700 -0.129 0.000 0.913 140 T CA -0.358 61.678 62.100 -0.107 0.000 1.103 140 T CB 0.131 68.927 68.868 -0.121 0.000 0.880 140 T HN 0.150 nan 8.240 nan 0.000 0.526 141 F N 2.641 122.416 119.950 -0.291 0.000 2.714 141 F HA 0.597 5.124 4.527 0.000 0.000 0.294 141 F C -0.021 175.559 175.800 -0.367 0.000 1.120 141 F CA -0.689 56.986 58.000 -0.542 0.000 1.398 141 F CB 0.252 38.480 39.000 -1.286 0.000 1.120 141 F HN 0.341 nan 8.300 nan 0.000 0.589 142 L N 0.977 121.766 121.223 -0.723 0.000 2.472 142 L HA 0.732 5.072 4.340 0.000 0.000 0.260 142 L C -1.684 174.981 176.870 -0.342 0.000 0.963 142 L CA -0.927 53.660 54.840 -0.421 0.000 0.829 142 L CB 2.390 44.192 42.059 -0.429 0.000 1.348 142 L HN -0.164 nan 8.230 nan 0.000 0.408 143 V N 3.074 122.897 119.914 -0.153 0.000 2.487 143 V HA 0.646 4.766 4.120 0.000 0.000 0.298 143 V C -0.367 175.710 176.094 -0.028 0.000 1.028 143 V CA -0.424 61.810 62.300 -0.110 0.000 0.860 143 V CB 1.778 33.558 31.823 -0.072 0.000 0.991 143 V HN 0.797 nan 8.190 nan 0.000 0.427 144 S N 5.036 120.721 115.700 -0.025 0.000 2.456 144 S HA 0.786 5.256 4.470 0.000 0.000 0.316 144 S C -0.757 173.859 174.600 0.026 0.000 1.089 144 S CA -0.310 57.930 58.200 0.067 0.000 1.101 144 S CB 0.799 64.070 63.200 0.118 0.000 0.995 144 S HN 0.600 nan 8.310 nan 0.000 0.468 148 A N 0.062 122.828 122.820 -0.090 0.000 2.540 148 A HA 0.630 4.950 4.320 0.000 0.000 0.297 148 A C -1.018 176.540 177.584 -0.043 0.000 1.056 148 A CA -0.075 51.929 52.037 -0.056 0.000 0.700 148 A CB 0.551 19.516 19.000 -0.057 0.000 1.280 148 A HN 0.563 nan 8.150 nan 0.000 0.398 149 N N 0.604 119.289 118.700 -0.026 0.000 2.497 149 N HA 0.152 4.892 4.740 0.000 0.000 0.271 149 N C 1.137 176.640 175.510 -0.012 0.000 1.142 149 N CA 0.464 53.506 53.050 -0.013 0.000 0.965 149 N CB 0.608 39.083 38.487 -0.019 0.000 1.077 149 N HN 0.722 nan 8.380 nan 0.000 0.462 150 N N 2.343 121.050 118.700 0.012 0.000 2.270 150 N HA -0.125 4.615 4.740 0.000 0.000 0.181 150 N C 0.655 176.170 175.510 0.009 0.000 1.016 150 N CA 0.797 53.858 53.050 0.019 0.000 0.870 150 N CB 0.096 38.624 38.487 0.069 0.000 0.979 150 N HN 0.619 nan 8.380 nan 0.000 0.431 151 E N 0.248 120.445 120.200 -0.006 0.000 2.033 151 E HA -0.087 4.263 4.350 0.000 0.000 0.189 151 E C 1.942 178.523 176.600 -0.032 0.000 0.979 151 E CA 1.646 58.032 56.400 -0.025 0.000 0.802 151 E CB 0.130 29.793 29.700 -0.061 0.000 0.763 151 E HN 0.458 nan 8.360 nan 0.000 0.449 152 V N -3.560 116.330 119.914 -0.040 0.000 3.644 152 V HA 0.443 4.563 4.120 0.000 0.000 0.267 152 V C 1.362 177.432 176.094 -0.039 0.000 1.277 152 V CA 0.649 62.925 62.300 -0.040 0.000 1.096 152 V CB 0.442 32.240 31.823 -0.043 0.000 0.828 152 V HN 0.375 nan 8.190 nan 0.000 0.446 153 G N 0.455 109.234 108.800 -0.035 0.000 2.195 153 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 153 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 153 G C 0.304 175.185 174.900 -0.031 0.000 0.984 153 G CA 0.175 45.254 45.100 -0.035 0.000 0.633 153 G HN 0.685 nan 8.290 nan 0.000 0.525 154 T N 2.061 116.598 114.554 -0.029 0.000 2.778 154 T HA 0.347 4.697 4.350 0.000 0.000 0.282 154 T C 1.027 175.715 174.700 -0.020 0.000 0.983 154 T CA 0.376 62.461 62.100 -0.024 0.000 1.193 154 T CB 0.582 69.436 68.868 -0.022 0.000 0.938 154 T HN 0.369 nan 8.240 nan 0.000 0.523 155 I N 4.019 124.579 120.570 -0.016 0.000 2.496 155 I HA 0.097 4.267 4.170 0.000 0.000 0.285 155 I C 0.811 176.925 176.117 -0.004 0.000 1.080 155 I CA -0.533 60.761 61.300 -0.010 0.000 1.404 155 I CB 0.571 38.570 38.000 -0.002 0.000 1.403 155 I HN 0.416 nan 8.210 nan 0.000 0.539 156 Q N 7.859 127.658 119.800 -0.001 0.000 2.214 156 Q HA 0.350 4.690 4.340 0.000 0.000 0.251 156 Q C -2.138 173.870 176.000 0.013 0.000 0.936 156 Q CA -1.959 53.846 55.803 0.003 0.000 0.894 156 Q CB 0.871 29.609 28.738 -0.001 0.000 1.252 156 Q HN 0.379 nan 8.270 nan 0.000 0.448 157 P HA 0.077 nan 4.420 nan 0.000 0.231 157 P C 0.587 177.895 177.300 0.013 0.000 1.811 157 P CA 0.012 63.118 63.100 0.010 0.000 1.051 157 P CB 0.065 31.767 31.700 0.003 0.000 1.951 158 V N 2.410 122.341 119.914 0.028 0.000 2.332 158 V HA -0.261 3.859 4.120 0.000 0.000 0.248 158 V C 2.471 178.573 176.094 0.013 0.000 1.055 158 V CA 1.949 64.269 62.300 0.034 0.000 1.038 158 V CB -0.909 30.966 31.823 0.087 0.000 0.651 158 V HN 0.367 nan 8.190 nan 0.000 0.450 159 E N -0.076 120.125 120.200 0.002 0.000 2.051 159 E HA -0.230 4.121 4.350 0.000 0.000 0.192 159 E C 2.010 178.604 176.600 -0.009 0.000 0.991 159 E CA 1.471 57.863 56.400 -0.014 0.000 0.799 159 E CB -0.262 29.424 29.700 -0.023 0.000 0.748 159 E HN 0.603 nan 8.360 nan 0.000 0.449 160 D N 0.545 120.941 120.400 -0.006 0.000 2.117 160 D HA -0.121 4.519 4.640 0.000 0.000 0.197 160 D C 2.154 178.452 176.300 -0.004 0.000 0.987 160 D CA 0.750 54.746 54.000 -0.006 0.000 0.829 160 D CB -0.296 40.502 40.800 -0.004 0.000 0.961 160 D HN 0.000 nan 8.370 nan 0.000 0.460 161 V N 1.136 121.049 119.914 -0.002 0.000 2.332 161 V HA -0.257 3.863 4.120 0.000 0.000 0.248 161 V C 2.491 178.582 176.094 -0.004 0.000 1.055 161 V CA 2.049 64.347 62.300 -0.003 0.000 1.038 161 V CB -0.805 31.018 31.823 -0.000 0.000 0.651 161 V HN 0.246 nan 8.190 nan 0.000 0.450 162 T N -0.441 114.112 114.554 -0.002 0.000 2.737 162 T HA -0.213 4.137 4.350 0.000 0.000 0.265 162 T C 2.026 176.724 174.700 -0.004 0.000 1.038 162 T CA 1.703 63.803 62.100 -0.001 0.000 1.144 162 T CB -0.282 68.585 68.868 -0.001 0.000 0.866 162 T HN 0.411 nan 8.240 nan 0.000 0.434 163 R N 0.716 121.212 120.500 -0.007 0.000 2.091 163 R HA -0.046 4.294 4.340 0.000 0.000 0.238 163 R C 2.376 178.672 176.300 -0.006 0.000 1.136 163 R CA 1.449 57.545 56.100 -0.007 0.000 0.959 163 R CB -0.452 29.842 30.300 -0.009 0.000 0.856 163 R HN 0.391 nan 8.270 nan 0.000 0.437 164 I N 0.151 120.717 120.570 -0.007 0.000 2.252 164 I HA -0.224 3.946 4.170 0.000 0.000 0.245 164 I C 2.260 178.372 176.117 -0.008 0.000 1.102 164 I CA 0.792 62.087 61.300 -0.007 0.000 1.385 164 I CB -0.086 37.910 38.000 -0.007 0.000 1.064 164 I HN 0.060 nan 8.210 nan 0.000 0.414 165 V N 2.031 121.940 119.914 -0.009 0.000 2.427 165 V HA -0.273 3.848 4.120 0.000 0.000 0.248 165 V C 2.530 178.619 176.094 -0.008 0.000 1.051 165 V CA 2.205 64.498 62.300 -0.013 0.000 1.048 165 V CB -0.701 31.113 31.823 -0.015 0.000 0.666 165 V HN 0.544 nan 8.190 nan 0.000 0.456 166 K N 0.637 121.035 120.400 -0.004 0.000 2.103 166 K HA -0.202 4.118 4.320 0.000 0.000 0.204 166 K C 2.184 178.784 176.600 0.000 0.000 1.052 166 K CA 1.714 58.001 56.287 0.000 0.000 0.945 166 K CB -0.308 32.193 32.500 0.001 0.000 0.722 166 K HN 0.318 nan 8.250 nan 0.000 0.443 167 K N 1.222 121.621 120.400 -0.002 0.000 2.057 167 K HA -0.160 4.160 4.320 0.000 0.000 0.207 167 K C 2.163 178.762 176.600 -0.001 0.000 1.049 167 K CA 1.459 57.745 56.287 -0.001 0.000 0.931 167 K CB 0.063 32.562 32.500 -0.003 0.000 0.714 167 K HN -0.011 nan 8.250 nan 0.000 0.440 168 K N 0.709 121.107 120.400 -0.004 0.000 2.155 168 K HA -0.058 4.262 4.320 0.000 0.000 0.203 168 K C -0.118 176.480 176.600 -0.002 0.000 1.052 168 K CA 0.978 57.262 56.287 -0.004 0.000 0.948 168 K CB 0.205 32.700 32.500 -0.009 0.000 0.728 168 K HN 0.097 nan 8.250 nan 0.000 0.448 169 N N -0.138 118.561 118.700 -0.001 0.000 2.875 169 N HA 0.043 4.783 4.740 0.000 0.000 0.253 169 N C -0.604 174.912 175.510 0.009 0.000 1.296 169 N CA -0.138 52.914 53.050 0.004 0.000 0.816 169 N CB 0.723 39.209 38.487 -0.002 0.000 1.504 169 N HN 0.030 nan 8.380 nan 0.000 0.582 170 K N 1.019 121.427 120.400 0.014 0.000 2.362 170 K HA -0.073 4.247 4.320 0.000 0.000 0.202 170 K C 0.399 177.017 176.600 0.029 0.000 1.045 170 K CA 1.243 57.541 56.287 0.018 0.000 0.936 170 K CB 0.421 32.931 32.500 0.018 0.000 0.747 170 K HN 0.412 nan 8.250 nan 0.000 0.467 171 E N 0.049 120.272 120.200 0.038 0.000 2.385 171 E HA -0.002 4.348 4.350 0.000 0.000 0.194 171 E C 0.079 176.715 176.600 0.061 0.000 1.013 171 E CA 0.352 56.789 56.400 0.063 0.000 0.866 171 E CB 0.206 29.956 29.700 0.084 0.000 0.832 171 E HN 0.136 nan 8.360 nan 0.000 0.500 172 T N 2.436 117.005 114.554 0.024 0.000 2.853 172 T HA 0.160 4.510 4.350 0.000 0.000 0.298 172 T C 0.637 175.352 174.700 0.025 0.000 0.978 172 T CA 0.102 62.200 62.100 -0.003 0.000 1.152 172 T CB 0.427 69.273 68.868 -0.037 0.000 0.914 172 T HN -0.042 nan 8.240 nan 0.000 0.539 173 L N 3.416 124.671 121.223 0.052 0.000 2.375 173 L HA 0.537 4.877 4.340 0.000 0.000 0.271 173 L C -0.083 176.855 176.870 0.113 0.000 1.107 173 L CA -0.795 54.118 54.840 0.122 0.000 0.806 173 L CB 0.986 43.213 42.059 0.281 0.000 1.146 173 L HN 0.318 nan 8.230 nan 0.000 0.447 174 V N 1.651 121.649 119.914 0.140 0.000 2.487 174 V HA 0.323 4.443 4.120 0.000 0.000 0.298 174 V C -0.430 175.825 176.094 0.268 0.000 1.028 174 V CA -0.629 61.755 62.300 0.140 0.000 0.860 174 V CB 1.475 33.340 31.823 0.070 0.000 0.991 174 V HN 0.684 nan 8.190 nan 0.000 0.427 175 H N 4.233 123.395 119.070 0.153 0.000 2.469 175 H HA 0.709 5.265 4.556 0.000 0.000 0.342 175 H C -1.786 173.589 175.328 0.078 0.000 1.115 175 H CA -0.583 55.565 56.048 0.167 0.000 1.204 175 H CB 2.192 31.987 29.762 0.054 0.000 1.492 175 H HN 0.431 nan 8.280 nan 0.000 0.499 176 V N 5.379 124.939 119.914 -0.590 0.000 2.378 176 V HA 0.013 4.133 4.120 0.000 0.000 0.288 176 V C 0.065 175.712 176.094 -0.745 0.000 1.016 176 V CA -0.900 61.098 62.300 -0.503 0.000 0.840 176 V CB 1.304 33.048 31.823 -0.130 0.000 0.994 176 V HN 0.762 nan 8.190 nan 0.000 0.431 177 D N 4.735 124.788 120.400 -0.577 0.000 2.348 177 D HA 0.248 4.888 4.640 0.000 0.000 0.259 177 D C 0.671 176.714 176.300 -0.428 0.000 1.296 177 D CA 0.020 53.800 54.000 -0.367 0.000 0.931 177 D CB 1.522 42.244 40.800 -0.131 0.000 1.067 177 D HN 0.652 nan 8.370 nan 0.000 0.503 178 A N 3.767 126.188 122.820 -0.664 0.000 2.507 178 A HA 0.176 4.497 4.320 0.000 0.000 0.270 178 A C 1.948 179.182 177.584 -0.584 0.000 1.318 178 A CA -0.325 51.190 52.037 -0.869 0.000 0.924 178 A CB 0.040 18.149 19.000 -1.484 0.000 1.061 178 A HN 0.467 nan 8.150 nan 0.000 0.516 179 V N 0.097 119.805 119.914 -0.343 0.000 2.282 179 V HA -0.254 3.866 4.120 0.000 0.000 0.249 179 V C 2.187 178.255 176.094 -0.044 0.000 1.057 179 V CA 1.952 64.182 62.300 -0.117 0.000 1.032 179 V CB -0.392 31.353 31.823 -0.130 0.000 0.645 179 V HN 0.618 nan 8.190 nan 0.000 0.447 180 Q N -0.190 119.549 119.800 -0.101 0.000 2.322 180 Q HA 0.008 4.348 4.340 0.000 0.000 0.203 180 Q C 2.050 178.017 176.000 -0.055 0.000 0.923 180 Q CA 1.026 56.795 55.803 -0.057 0.000 0.949 180 Q CB -0.027 28.676 28.738 -0.058 0.000 1.039 180 Q HN 0.921 nan 8.270 nan 0.000 0.496 181 T N -2.446 112.051 114.554 -0.095 0.000 2.818 181 T HA 0.043 4.393 4.350 0.000 0.000 0.246 181 T C 1.194 175.894 174.700 0.001 0.000 1.036 181 T CA -0.212 61.835 62.100 -0.089 0.000 1.160 181 T CB 0.006 68.700 68.868 -0.291 0.000 0.869 181 T HN 0.043 nan 8.240 nan 0.000 0.419 182 I N 3.307 123.892 120.570 0.024 0.000 3.015 182 I HA 0.139 4.309 4.170 0.000 0.000 0.309 182 I C 1.960 178.053 176.117 -0.040 0.000 1.229 182 I CA 1.743 62.991 61.300 -0.086 0.000 1.430 182 I CB -1.124 36.616 38.000 -0.434 0.000 1.347 182 I HN 0.914 nan 8.210 nan 0.000 0.544 183 G N 5.749 114.523 108.800 -0.043 0.000 2.199 183 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 183 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 183 G C 1.086 176.004 174.900 0.029 0.000 0.982 183 G CA 0.497 45.604 45.100 0.012 0.000 0.632 183 G HN 0.614 nan 8.290 nan 0.000 0.529 184 K N -0.519 119.894 120.400 0.022 0.000 2.325 184 K HA 0.459 4.779 4.320 0.000 0.000 0.203 184 K C 1.150 177.758 176.600 0.013 0.000 1.128 184 K CA 1.011 57.307 56.287 0.015 0.000 0.931 184 K CB 0.634 33.139 32.500 0.009 0.000 1.125 184 K HN 0.674 nan 8.250 nan 0.000 0.487 185 I N -0.176 120.409 120.570 0.024 0.000 2.828 185 I HA 0.465 4.635 4.170 0.000 0.000 0.302 185 I C -2.915 173.245 176.117 0.072 0.000 1.101 185 I CA -2.980 58.343 61.300 0.038 0.000 1.031 185 I CB 2.193 40.218 38.000 0.040 0.000 1.231 185 I HN -0.191 nan 8.210 nan 0.000 0.427 186 P HA 0.183 nan 4.420 nan 0.000 0.268 186 P C -1.295 176.109 177.300 0.173 0.000 1.205 186 P CA 0.417 63.562 63.100 0.076 0.000 0.771 186 P CB 0.500 32.216 31.700 0.027 0.000 0.858 187 F N 1.660 121.595 119.950 -0.025 0.000 2.787 187 F HA 0.374 4.902 4.527 0.000 0.000 0.340 187 F C -0.987 174.797 175.800 -0.027 0.000 1.232 187 F CA -0.274 57.721 58.000 -0.008 0.000 1.051 187 F CB 1.566 40.592 39.000 0.043 0.000 1.330 187 F HN 0.223 nan 8.300 nan 0.000 0.522 188 S N 5.558 120.962 115.700 -0.493 0.000 2.513 188 S HA 0.616 5.086 4.470 0.000 0.000 0.299 188 S C 0.074 174.311 174.600 -0.606 0.000 1.087 188 S CA -0.594 57.366 58.200 -0.400 0.000 1.012 188 S CB 1.388 64.447 63.200 -0.236 0.000 1.044 188 S HN 0.765 nan 8.310 nan 0.000 0.485 189 L N 3.594 124.537 121.223 -0.466 0.000 2.640 189 L HA 0.329 4.669 4.340 0.000 0.000 0.230 189 L C 2.215 178.891 176.870 -0.324 0.000 1.123 189 L CA 0.096 54.647 54.840 -0.481 0.000 0.900 189 L CB -0.106 41.580 42.059 -0.621 0.000 1.146 189 L HN 0.775 nan 8.230 nan 0.000 0.484 190 E N 1.668 121.723 120.200 -0.242 0.000 2.049 190 E HA -0.251 4.099 4.350 0.000 0.000 0.198 190 E C 1.124 177.652 176.600 -0.120 0.000 1.007 190 E CA 1.604 57.914 56.400 -0.151 0.000 0.809 190 E CB 0.236 29.863 29.700 -0.122 0.000 0.749 190 E HN 0.375 nan 8.360 nan 0.000 0.450 191 K N -0.362 119.958 120.400 -0.134 0.000 2.478 191 K HA 0.101 4.421 4.320 0.000 0.000 0.205 191 K C 1.034 177.569 176.600 -0.109 0.000 1.033 191 K CA -0.287 55.941 56.287 -0.099 0.000 1.091 191 K CB 0.615 33.066 32.500 -0.083 0.000 0.844 191 K HN 0.069 nan 8.250 nan 0.000 0.507 192 L N 1.773 122.904 121.223 -0.153 0.000 2.240 192 L HA 0.008 4.348 4.340 0.000 0.000 0.211 192 L C 0.064 176.886 176.870 -0.079 0.000 1.106 192 L CA 1.734 56.485 54.840 -0.148 0.000 0.793 192 L CB -0.178 41.730 42.059 -0.250 0.000 0.927 192 L HN 0.257 nan 8.230 nan 0.000 0.446 193 E N -0.484 119.682 120.200 -0.055 0.000 2.513 193 E HA -0.184 4.166 4.350 0.000 0.000 0.257 193 E C -0.120 176.489 176.600 0.015 0.000 1.098 193 E CA 0.495 56.888 56.400 -0.012 0.000 0.752 193 E CB -2.133 27.558 29.700 -0.015 0.000 1.324 193 E HN 0.433 nan 8.360 nan 0.000 0.403 194 V N -3.276 116.664 119.914 0.043 0.000 2.966 194 V HA 0.376 4.497 4.120 0.000 0.000 0.317 194 V C 0.941 177.122 176.094 0.146 0.000 1.070 194 V CA -0.320 62.033 62.300 0.089 0.000 1.008 194 V CB 1.900 33.786 31.823 0.106 0.000 1.070 194 V HN -0.004 nan 8.190 nan 0.000 0.457 195 D N -0.293 120.128 120.400 0.036 0.000 2.338 195 D HA 0.183 4.823 4.640 0.000 0.000 0.208 195 D C -0.508 175.407 176.300 -0.641 0.000 0.997 195 D CA 1.300 55.108 54.000 -0.320 0.000 0.880 195 D CB 0.503 41.025 40.800 -0.464 0.000 0.980 195 D HN 0.683 nan 8.370 nan 0.000 0.509 196 Y N -0.197 120.212 120.300 0.182 0.000 2.571 196 Y HA 0.580 5.130 4.550 0.000 0.000 0.341 196 Y C -0.527 175.587 175.900 0.356 0.000 1.076 196 Y CA -1.334 56.889 58.100 0.205 0.000 1.029 196 Y CB 2.141 40.682 38.460 0.136 0.000 1.308 196 Y HN -0.163 nan 8.280 nan 0.000 0.461 197 A N 0.860 124.013 122.820 0.555 0.000 2.574 197 A HA 0.858 5.178 4.320 0.000 0.000 0.297 197 A C -1.383 176.299 177.584 0.164 0.000 1.062 197 A CA -0.745 51.420 52.037 0.214 0.000 0.686 197 A CB 1.602 20.730 19.000 0.212 0.000 1.285 197 A HN 0.528 nan 8.150 nan 0.000 0.403 198 S N 0.183 115.799 115.700 -0.141 0.000 2.513 198 S HA 0.904 5.374 4.470 0.000 0.000 0.299 198 S C -1.218 173.128 174.600 -0.424 0.000 1.087 198 S CA -0.191 57.988 58.200 -0.035 0.000 1.012 198 S CB 0.732 64.021 63.200 0.148 0.000 1.044 198 S HN 0.484 nan 8.310 nan 0.000 0.485 199 F N 0.517 120.559 119.950 0.153 0.000 2.626 199 F HA 0.640 5.167 4.527 0.000 0.000 0.311 199 F C 0.238 176.129 175.800 0.152 0.000 1.088 199 F CA -0.747 57.345 58.000 0.154 0.000 0.949 199 F CB 2.079 41.220 39.000 0.235 0.000 1.322 199 F HN 0.462 nan 8.300 nan 0.000 0.461 200 S N 0.516 116.400 115.700 0.307 0.000 2.756 200 S HA 0.616 5.086 4.470 0.000 0.000 0.303 200 S C 0.420 174.900 174.600 -0.200 0.000 1.135 200 S CA -0.043 58.210 58.200 0.088 0.000 1.066 200 S CB 1.255 64.429 63.200 -0.044 0.000 1.008 200 S HN 0.844 nan 8.310 nan 0.000 0.482 201 A N 3.540 126.200 122.820 -0.267 0.000 1.978 201 A HA -0.118 4.202 4.320 0.000 0.000 0.220 201 A C 1.525 178.594 177.584 -0.859 0.000 1.170 201 A CA 2.239 53.733 52.037 -0.904 0.000 0.636 201 A CB -1.185 17.626 19.000 -0.315 0.000 0.810 201 A HN 1.140 nan 8.150 nan 0.000 0.448 202 H N -2.216 116.612 119.070 -0.404 0.000 2.559 202 H HA 0.181 4.737 4.556 0.000 0.000 0.273 202 H C 1.408 176.591 175.328 -0.242 0.000 1.000 202 H CA 1.392 57.284 56.048 -0.261 0.000 1.195 202 H CB -0.037 29.653 29.762 -0.121 0.000 1.368 202 H HN 0.248 nan 8.280 nan 0.000 0.592 203 K N 0.479 120.493 120.400 -0.643 0.000 2.426 203 K HA 0.114 4.434 4.320 0.000 0.000 0.193 203 K C -0.328 176.160 176.600 -0.187 0.000 1.028 203 K CA 0.258 56.318 56.287 -0.379 0.000 1.047 203 K CB 0.201 32.537 32.500 -0.274 0.000 0.821 203 K HN 0.613 nan 8.250 nan 0.000 0.513 204 F N -2.609 117.245 119.950 -0.160 0.000 2.749 204 F HA 0.381 4.908 4.527 0.000 0.000 0.380 204 F C -0.756 175.008 175.800 -0.060 0.000 1.365 204 F CA -1.045 56.873 58.000 -0.135 0.000 1.186 204 F CB -0.788 38.211 39.000 -0.003 0.000 1.080 204 F HN 0.106 nan 8.300 nan 0.000 0.513 205 H N -1.276 117.863 119.070 0.115 0.000 3.080 205 H HA -0.110 4.446 4.556 0.000 0.000 0.254 205 H C 1.047 176.429 175.328 0.089 0.000 1.179 205 H CA 0.597 56.726 56.048 0.135 0.000 1.144 205 H CB -1.297 28.597 29.762 0.219 0.000 1.261 205 H HN 0.786 nan 8.280 nan 0.000 0.333 206 G N -0.090 108.698 108.800 -0.020 0.000 2.531 206 G HA2 0.576 4.536 3.960 0.000 0.000 0.313 206 G HA3 0.576 4.536 3.960 0.000 0.000 0.313 206 G C -2.448 172.438 174.900 -0.023 0.000 1.238 206 G CA -1.283 43.800 45.100 -0.029 0.000 0.994 206 G HN 0.056 nan 8.290 nan 0.000 0.493 207 P HA 0.254 nan 4.420 nan 0.000 0.276 207 P C -0.511 176.802 177.300 0.021 0.000 1.244 207 P CA -0.407 62.708 63.100 0.024 0.000 0.801 207 P CB 1.494 33.217 31.700 0.039 0.000 1.006 208 K N 0.050 120.445 120.400 -0.007 0.000 2.180 208 K HA 0.361 4.681 4.320 0.000 0.000 0.251 208 K C 1.136 177.708 176.600 -0.046 0.000 1.014 208 K CA 0.666 56.890 56.287 -0.105 0.000 0.913 208 K CB -0.364 32.013 32.500 -0.206 0.000 1.008 208 K HN 0.832 nan 8.250 nan 0.000 0.490 209 G N -0.467 108.302 108.800 -0.052 0.000 2.143 209 G HA2 -0.207 3.753 3.960 0.000 0.000 0.249 209 G HA3 -0.207 3.753 3.960 0.000 0.000 0.249 209 G C -0.425 174.498 174.900 0.039 0.000 0.981 209 G CA -0.045 45.053 45.100 -0.003 0.000 0.665 209 G HN 0.344 nan 8.290 nan 0.000 0.528 210 V N -0.122 119.832 119.914 0.068 0.000 2.569 210 V HA 0.820 4.940 4.120 0.000 0.000 0.301 210 V C 0.555 176.754 176.094 0.175 0.000 1.044 210 V CA -0.189 62.177 62.300 0.110 0.000 0.874 210 V CB 1.708 33.576 31.823 0.076 0.000 1.002 210 V HN 0.945 nan 8.190 nan 0.000 0.424 211 G N 3.626 112.567 108.800 0.235 0.000 2.453 211 G HA2 0.808 4.768 3.960 0.000 0.000 0.323 211 G HA3 0.808 4.768 3.960 0.000 0.000 0.323 211 G C -1.474 173.655 174.900 0.380 0.000 1.198 211 G CA -0.613 44.655 45.100 0.281 0.000 0.959 211 G HN 0.492 nan 8.290 nan 0.000 0.482 212 I N 0.558 121.374 120.570 0.411 0.000 2.465 212 I HA 0.458 4.628 4.170 0.000 0.000 0.291 212 I C -0.003 176.388 176.117 0.456 0.000 1.014 212 I CA -0.334 61.193 61.300 0.378 0.000 1.093 212 I CB 2.576 40.772 38.000 0.326 0.000 1.267 212 I HN 0.307 nan 8.210 nan 0.000 0.431 213 T N 4.953 119.732 114.554 0.376 0.000 2.848 213 T HA 0.377 4.727 4.350 0.000 0.000 0.285 213 T C -1.228 173.733 174.700 0.435 0.000 0.995 213 T CA -0.481 61.874 62.100 0.425 0.000 0.970 213 T CB 0.974 70.092 68.868 0.417 0.000 0.976 213 T HN 0.326 nan 8.240 nan 0.000 0.441 214 Y N 3.951 124.447 120.300 0.327 0.000 2.328 214 Y HA 0.716 5.266 4.550 0.000 0.000 0.337 214 Y C -1.155 174.874 175.900 0.216 0.000 1.008 214 Y CA -1.451 56.811 58.100 0.270 0.000 1.129 214 Y CB 0.557 39.192 38.460 0.292 0.000 1.185 214 Y HN 0.571 nan 8.280 nan 0.000 0.476 215 I N 7.685 127.988 120.570 -0.444 0.000 2.468 215 I HA 0.345 4.515 4.170 0.000 0.000 0.284 215 I C -0.406 175.270 176.117 -0.734 0.000 1.038 215 I CA -0.987 59.994 61.300 -0.532 0.000 1.083 215 I CB 1.617 39.466 38.000 -0.251 0.000 1.223 215 I HN 0.596 nan 8.210 nan 0.000 0.443 216 R N 5.833 125.755 120.500 -0.963 0.000 2.538 216 R HA 0.013 4.353 4.340 0.000 0.000 0.282 216 R C 0.328 176.476 176.300 -0.253 0.000 1.009 216 R CA -0.087 55.697 56.100 -0.527 0.000 1.063 216 R CB 0.561 30.660 30.300 -0.335 0.000 0.945 216 R HN 0.529 nan 8.270 nan 0.000 0.414 217 K N 3.331 123.665 120.400 -0.110 0.000 2.473 217 K HA -0.116 4.204 4.320 0.000 0.000 0.277 217 K C 0.657 177.227 176.600 -0.049 0.000 1.052 217 K CA 1.369 57.632 56.287 -0.040 0.000 1.114 217 K CB 0.049 32.547 32.500 -0.003 0.000 0.869 217 K HN 0.886 nan 8.250 nan 0.000 0.481 218 G N 2.155 110.934 108.800 -0.036 0.000 2.258 218 G HA2 -0.302 3.658 3.960 0.000 0.000 0.233 218 G HA3 -0.302 3.658 3.960 0.000 0.000 0.233 218 G C 0.161 175.036 174.900 -0.043 0.000 1.006 218 G CA 0.058 45.140 45.100 -0.031 0.000 0.620 218 G HN 0.876 nan 8.290 nan 0.000 0.511 219 V N -0.394 119.466 119.914 -0.090 0.000 3.096 219 V HA 0.645 4.765 4.120 0.000 0.000 0.306 219 V C -1.269 174.824 176.094 -0.002 0.000 1.088 219 V CA -1.523 60.732 62.300 -0.074 0.000 1.129 219 V CB 0.222 31.898 31.823 -0.245 0.000 1.014 219 V HN 0.169 nan 8.190 nan 0.000 0.486 220 P HA 0.547 nan 4.420 nan 0.000 0.266 220 P C -0.680 176.666 177.300 0.077 0.000 1.195 220 P CA 0.241 63.380 63.100 0.066 0.000 0.768 220 P CB 0.457 32.215 31.700 0.095 0.000 0.838 221 I N 1.175 121.739 120.570 -0.011 0.000 2.714 221 I HA 0.292 4.463 4.170 0.000 0.000 0.290 221 I C -1.624 174.487 176.117 -0.009 0.000 1.663 221 I CA -0.423 60.835 61.300 -0.069 0.000 1.011 221 I CB 1.370 39.269 38.000 -0.169 0.000 1.462 221 I HN 0.225 nan 8.210 nan 0.000 0.476 222 R N 5.247 125.778 120.500 0.050 0.000 2.836 222 R HA 0.671 5.011 4.340 0.000 0.000 0.269 222 R C -2.856 173.552 176.300 0.181 0.000 1.010 222 R CA -1.999 54.155 56.100 0.090 0.000 0.930 222 R CB 1.585 31.932 30.300 0.080 0.000 1.218 222 R HN 0.255 nan 8.270 nan 0.000 0.473 223 P HA 0.110 nan 4.420 nan 0.000 0.276 223 P C 0.326 177.479 177.300 -0.245 0.000 1.230 223 P CA -0.316 62.637 63.100 -0.245 0.000 0.776 223 P CB 0.669 31.946 31.700 -0.705 0.000 0.888 224 L N 3.908 124.946 121.223 -0.309 0.000 2.298 224 L HA 0.236 4.576 4.340 0.000 0.000 0.209 224 L C 0.250 176.995 176.870 -0.209 0.000 1.084 224 L CA 1.513 56.257 54.840 -0.160 0.000 0.816 224 L CB 0.124 42.084 42.059 -0.166 0.000 0.967 224 L HN 0.199 nan 8.230 nan 0.000 0.460 225 I N 0.678 121.029 120.570 -0.365 0.000 2.390 225 I HA 0.277 4.448 4.170 0.000 0.000 0.283 225 I C -0.583 175.376 176.117 -0.264 0.000 1.016 225 I CA -0.465 60.691 61.300 -0.238 0.000 1.151 225 I CB 0.404 38.261 38.000 -0.240 0.000 1.293 225 I HN 0.114 nan 8.210 nan 0.000 0.458 226 H N 3.466 122.493 119.070 -0.072 0.000 2.505 226 H HA 0.791 5.348 4.556 0.000 0.000 0.351 226 H C 0.869 176.175 175.328 -0.036 0.000 1.151 226 H CA 0.591 56.613 56.048 -0.044 0.000 1.339 226 H CB 1.751 31.499 29.762 -0.023 0.000 1.483 226 H HN 0.851 nan 8.280 nan 0.000 0.558 227 G N 0.116 108.972 108.800 0.094 0.000 2.591 227 G HA2 0.063 4.023 3.960 0.000 0.000 0.104 227 G HA3 0.063 4.023 3.960 0.000 0.000 0.104 227 G C 1.080 176.002 174.900 0.035 0.000 1.097 227 G CA -0.190 44.940 45.100 0.050 0.000 1.076 227 G HN 0.761 nan 8.290 nan 0.000 0.485 228 G N 0.130 108.942 108.800 0.020 0.000 2.564 228 G HA2 0.379 4.339 3.960 0.000 0.000 0.216 228 G HA3 0.379 4.339 3.960 0.000 0.000 0.216 228 G C 1.583 176.495 174.900 0.021 0.000 1.124 228 G CA 2.187 47.299 45.100 0.019 0.000 0.764 228 G HN 2.430 nan 8.290 nan 0.000 0.550 229 G N -1.645 107.167 108.800 0.020 0.000 2.159 229 G HA2 -0.232 3.728 3.960 0.000 0.000 0.227 229 G HA3 -0.232 3.728 3.960 0.000 0.000 0.227 229 G C 0.270 175.190 174.900 0.034 0.000 0.986 229 G CA 0.214 45.331 45.100 0.028 0.000 0.651 229 G HN 0.620 nan 8.290 nan 0.000 0.523 230 Q N 0.458 120.274 119.800 0.026 0.000 2.454 230 Q HA 0.514 4.854 4.340 0.000 0.000 0.247 230 Q C 0.812 176.857 176.000 0.075 0.000 1.028 230 Q CA 0.371 56.200 55.803 0.044 0.000 0.910 230 Q CB 0.313 29.070 28.738 0.032 0.000 1.276 230 Q HN 0.322 nan 8.270 nan 0.000 0.489 231 E N 1.629 121.904 120.200 0.124 0.000 2.246 231 E HA -0.289 4.061 4.350 0.000 0.000 0.211 231 E C -0.794 175.989 176.600 0.304 0.000 1.278 231 E CA 0.852 57.391 56.400 0.232 0.000 0.694 231 E CB -1.314 28.567 29.700 0.302 0.000 1.166 231 E HN 0.761 nan 8.360 nan 0.000 0.370 232 R N -1.641 118.980 120.500 0.202 0.000 3.641 232 R HA -0.284 4.056 4.340 0.000 0.000 0.286 232 R C 1.133 177.528 176.300 0.158 0.000 1.153 232 R CA 1.232 57.450 56.100 0.197 0.000 0.775 232 R CB -2.219 28.265 30.300 0.308 0.000 1.215 232 R HN 0.870 nan 8.270 nan 0.000 0.474 233 G N -0.584 108.280 108.800 0.106 0.000 2.184 233 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 233 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 233 G C 0.596 175.511 174.900 0.024 0.000 0.975 233 G CA 0.512 45.648 45.100 0.059 0.000 0.642 233 G HN 0.358 nan 8.290 nan 0.000 0.536 234 L N -1.021 120.237 121.223 0.059 0.000 2.529 234 L HA 0.369 4.709 4.340 0.000 0.000 0.223 234 L C 1.435 178.164 176.870 -0.236 0.000 1.113 234 L CA 0.277 55.118 54.840 0.001 0.000 0.861 234 L CB 0.283 42.409 42.059 0.112 0.000 1.012 234 L HN 0.151 nan 8.230 nan 0.000 0.461 235 R N 0.276 120.645 120.500 -0.219 0.000 2.912 235 R HA 0.287 4.627 4.340 0.000 0.000 0.278 235 R C -1.156 175.041 176.300 -0.173 0.000 1.533 235 R CA 0.007 55.878 56.100 -0.381 0.000 1.061 235 R CB 1.448 31.415 30.300 -0.555 0.000 1.313 235 R HN -0.119 nan 8.270 nan 0.000 0.443 236 S N 0.309 115.918 115.700 -0.153 0.000 2.655 236 S HA 0.848 5.318 4.470 0.000 0.000 0.265 236 S C 0.089 174.655 174.600 -0.057 0.000 1.240 236 S CA 0.525 58.683 58.200 -0.070 0.000 0.986 236 S CB 1.363 64.537 63.200 -0.043 0.000 0.985 236 S HN 0.869 nan 8.310 nan 0.000 0.562 237 G N 0.475 109.262 108.800 -0.022 0.000 2.592 237 G HA2 -0.014 3.946 3.960 0.000 0.000 0.685 237 G HA3 -0.014 3.946 3.960 0.000 0.000 0.685 237 G C -0.641 174.260 174.900 0.002 0.000 1.278 237 G CA -1.096 43.997 45.100 -0.012 0.000 0.822 237 G HN 0.680 nan 8.290 nan 0.000 0.652 238 T N 2.538 117.099 114.554 0.011 0.000 2.867 238 T HA 0.361 4.711 4.350 0.000 0.000 0.297 238 T C 0.888 175.597 174.700 0.015 0.000 0.989 238 T CA 0.465 62.576 62.100 0.018 0.000 1.159 238 T CB 0.523 69.407 68.868 0.028 0.000 0.928 238 T HN 0.650 nan 8.240 nan 0.000 0.538 239 Q N 2.615 122.424 119.800 0.014 0.000 2.364 239 Q HA 0.097 4.437 4.340 0.000 0.000 0.267 239 Q C 0.712 176.699 176.000 -0.021 0.000 0.999 239 Q CA 0.030 55.835 55.803 0.004 0.000 0.886 239 Q CB 0.187 28.927 28.738 0.004 0.000 1.243 239 Q HN 0.621 nan 8.270 nan 0.000 0.415 240 N N 2.186 120.865 118.700 -0.035 0.000 2.819 240 N HA 0.008 4.748 4.740 0.000 0.000 0.284 240 N C 0.207 175.632 175.510 -0.141 0.000 1.196 240 N CA -0.303 52.717 53.050 -0.050 0.000 1.114 240 N CB 0.283 38.755 38.487 -0.026 0.000 1.437 240 N HN 0.400 nan 8.380 nan 0.000 0.518 241 V N 4.198 124.026 119.914 -0.144 0.000 2.287 241 V HA -0.167 3.953 4.120 0.000 0.000 0.248 241 V C -0.730 175.132 176.094 -0.387 0.000 1.053 241 V CA 1.696 63.845 62.300 -0.252 0.000 1.027 241 V CB -1.114 30.619 31.823 -0.151 0.000 0.646 241 V HN 0.607 nan 8.190 nan 0.000 0.447 242 P HA -0.105 nan 4.420 nan 0.000 0.215 242 P C 1.735 178.855 177.300 -0.301 0.000 1.153 242 P CA 1.867 64.715 63.100 -0.420 0.000 0.853 242 P CB -0.340 30.845 31.700 -0.858 0.000 0.788 243 G N -0.354 108.324 108.800 -0.203 0.000 2.418 243 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 243 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 243 G C 1.538 176.320 174.900 -0.198 0.000 1.158 243 G CA 0.549 45.573 45.100 -0.126 0.000 0.771 243 G HN 0.220 nan 8.290 nan 0.000 0.545 244 I N 0.286 120.655 120.570 -0.335 0.000 2.179 244 I HA -0.163 4.007 4.170 0.000 0.000 0.242 244 I C 2.783 178.629 176.117 -0.452 0.000 1.088 244 I CA 0.545 61.501 61.300 -0.573 0.000 1.357 244 I CB -0.258 37.213 38.000 -0.881 0.000 1.051 244 I HN 0.024 nan 8.210 nan 0.000 0.409 245 V N 0.975 120.621 119.914 -0.446 0.000 2.343 245 V HA -0.228 3.892 4.120 0.000 0.000 0.247 245 V C 2.537 178.521 176.094 -0.183 0.000 1.051 245 V CA 2.230 64.299 62.300 -0.384 0.000 1.036 245 V CB -1.322 30.071 31.823 -0.716 0.000 0.654 245 V HN 0.589 nan 8.190 nan 0.000 0.451 246 G N -0.583 108.130 108.800 -0.145 0.000 2.404 246 G HA2 -0.180 3.781 3.960 0.000 0.000 0.215 246 G HA3 -0.180 3.781 3.960 0.000 0.000 0.215 246 G C 1.779 176.700 174.900 0.034 0.000 1.174 246 G CA 0.956 46.040 45.100 -0.027 0.000 0.780 246 G HN 0.599 nan 8.290 nan 0.000 0.537 247 A N 1.133 123.964 122.820 0.019 0.000 1.933 247 A HA 0.258 4.578 4.320 0.000 0.000 0.218 247 A C 2.787 180.508 177.584 0.230 0.000 1.175 247 A CA 2.279 54.395 52.037 0.132 0.000 0.628 247 A CB -0.714 18.357 19.000 0.118 0.000 0.814 247 A HN 0.755 nan 8.150 nan 0.000 0.444 248 A N -0.351 122.540 122.820 0.118 0.000 1.898 248 A HA -0.091 4.230 4.320 0.000 0.000 0.216 248 A C 2.172 179.815 177.584 0.099 0.000 1.181 248 A CA 1.961 54.072 52.037 0.123 0.000 0.620 248 A CB -0.401 18.645 19.000 0.076 0.000 0.819 248 A HN 0.444 nan 8.150 nan 0.000 0.442 249 R N 0.591 121.141 120.500 0.082 0.000 2.096 249 R HA 0.101 4.441 4.340 0.000 0.000 0.235 249 R C 1.210 177.585 176.300 0.125 0.000 1.127 249 R CA 1.173 57.323 56.100 0.084 0.000 0.968 249 R CB -1.042 29.301 30.300 0.072 0.000 0.861 249 R HN 0.456 nan 8.270 nan 0.000 0.440 253 I N 2.323 122.912 120.570 0.033 0.000 2.179 253 I HA -0.204 3.966 4.170 0.000 0.000 0.242 253 I C 2.655 178.791 176.117 0.031 0.000 1.088 253 I CA 1.616 62.945 61.300 0.047 0.000 1.357 253 I CB -0.302 37.754 38.000 0.093 0.000 1.051 253 I HN 0.300 nan 8.210 nan 0.000 0.409 254 A N 0.438 123.278 122.820 0.033 0.000 1.892 254 A HA -0.197 4.123 4.320 0.000 0.000 0.218 254 A C 2.410 179.973 177.584 -0.035 0.000 1.188 254 A CA 2.273 54.318 52.037 0.014 0.000 0.631 254 A CB -1.075 17.900 19.000 -0.041 0.000 0.822 254 A HN 0.266 nan 8.150 nan 0.000 0.447 255 V N -0.141 119.727 119.914 -0.075 0.000 2.453 255 V HA -0.212 3.908 4.120 0.000 0.000 0.247 255 V C 2.474 178.548 176.094 -0.035 0.000 1.048 255 V CA 2.078 64.340 62.300 -0.064 0.000 1.049 255 V CB -0.708 31.061 31.823 -0.089 0.000 0.672 255 V HN 0.792 nan 8.190 nan 0.000 0.457 256 E N 0.535 120.719 120.200 -0.026 0.000 2.153 256 E HA -0.233 4.117 4.350 0.000 0.000 0.194 256 E C 1.638 178.232 176.600 -0.009 0.000 0.988 256 E CA 1.423 57.815 56.400 -0.014 0.000 0.811 256 E CB 0.048 29.745 29.700 -0.004 0.000 0.746 256 E HN 0.732 nan 8.360 nan 0.000 0.466 257 E N -0.031 120.164 120.200 -0.009 0.000 2.501 257 E HA 0.012 4.362 4.350 0.000 0.000 0.200 257 E C 1.450 178.042 176.600 -0.013 0.000 1.016 257 E CA -0.299 56.094 56.400 -0.011 0.000 0.921 257 E CB 0.367 30.057 29.700 -0.016 0.000 1.034 257 E HN 0.180 nan 8.360 nan 0.000 0.468 258 L N 0.996 122.213 121.223 -0.011 0.000 2.013 258 L HA -0.241 4.099 4.340 0.000 0.000 0.212 258 L C 2.284 179.154 176.870 -0.000 0.000 1.073 258 L CA 2.076 56.913 54.840 -0.005 0.000 0.753 258 L CB -0.716 41.338 42.059 -0.007 0.000 0.890 258 L HN 0.085 nan 8.230 nan 0.000 0.432 259 S N -0.859 114.840 115.700 -0.002 0.000 2.359 259 S HA -0.324 4.147 4.470 0.000 0.000 0.222 259 S C 2.118 176.723 174.600 0.009 0.000 1.038 259 S CA 1.838 60.039 58.200 0.002 0.000 1.051 259 S CB -0.589 62.611 63.200 -0.001 0.000 0.944 259 S HN 0.699 nan 8.310 nan 0.000 0.433 260 E N 0.210 120.413 120.200 0.006 0.000 2.072 260 E HA -0.093 4.257 4.350 0.000 0.000 0.191 260 E C 2.191 178.811 176.600 0.032 0.000 0.985 260 E CA 0.985 57.392 56.400 0.012 0.000 0.801 260 E CB -0.451 29.245 29.700 -0.006 0.000 0.750 260 E HN 0.604 nan 8.360 nan 0.000 0.452 261 A N 1.404 124.232 122.820 0.013 0.000 1.877 261 A HA -0.117 4.203 4.320 0.000 0.000 0.216 261 A C 2.429 180.047 177.584 0.056 0.000 1.186 261 A CA 1.981 54.036 52.037 0.030 0.000 0.620 261 A CB -0.860 18.131 19.000 -0.016 0.000 0.822 261 A HN 0.420 nan 8.150 nan 0.000 0.443 262 A N -0.470 122.366 122.820 0.027 0.000 1.933 262 A HA -0.150 4.170 4.320 0.000 0.000 0.218 262 A C 2.115 179.705 177.584 0.011 0.000 1.175 262 A CA 1.842 53.887 52.037 0.013 0.000 0.628 262 A CB -0.381 18.622 19.000 0.006 0.000 0.814 262 A HN 0.561 nan 8.150 nan 0.000 0.444 263 K N -1.036 119.382 120.400 0.029 0.000 2.062 263 K HA -0.062 4.258 4.320 0.000 0.000 0.205 263 K C 1.311 177.935 176.600 0.042 0.000 1.051 263 K CA 0.632 56.936 56.287 0.027 0.000 0.941 263 K CB -0.280 32.241 32.500 0.034 0.000 0.719 263 K HN 0.753 nan 8.250 nan 0.000 0.440 267 K N 1.126 121.465 120.400 -0.101 0.000 2.032 267 K HA -0.050 4.270 4.320 0.000 0.000 0.209 267 K C 1.932 178.461 176.600 -0.118 0.000 1.048 267 K CA 1.610 57.845 56.287 -0.086 0.000 0.927 267 K CB -0.172 32.293 32.500 -0.059 0.000 0.712 267 K HN 0.255 nan 8.250 nan 0.000 0.441 268 L N 0.334 121.435 121.223 -0.204 0.000 2.056 268 L HA -0.147 4.193 4.340 0.000 0.000 0.207 268 L C 2.861 179.625 176.870 -0.177 0.000 1.078 268 L CA 1.241 55.961 54.840 -0.200 0.000 0.749 268 L CB -0.440 41.443 42.059 -0.294 0.000 0.901 268 L HN 0.285 nan 8.230 nan 0.000 0.433 269 R N 0.290 120.678 120.500 -0.187 0.000 2.096 269 R HA -0.169 4.171 4.340 0.000 0.000 0.235 269 R C 2.622 178.853 176.300 -0.115 0.000 1.127 269 R CA 1.696 57.692 56.100 -0.174 0.000 0.968 269 R CB -0.108 30.096 30.300 -0.160 0.000 0.861 269 R HN 0.432 nan 8.270 nan 0.000 0.440 270 S N 0.302 115.949 115.700 -0.087 0.000 2.383 270 S HA -0.183 4.287 4.470 0.000 0.000 0.227 270 S C 1.984 176.561 174.600 -0.039 0.000 1.026 270 S CA 1.334 59.500 58.200 -0.056 0.000 0.981 270 S CB -0.239 62.935 63.200 -0.044 0.000 0.818 270 S HN 0.413 nan 8.310 nan 0.000 0.472 271 K N 0.811 121.189 120.400 -0.037 0.000 2.097 271 K HA 0.046 4.366 4.320 0.000 0.000 0.206 271 K C 2.171 178.776 176.600 0.009 0.000 1.049 271 K CA 1.249 57.532 56.287 -0.006 0.000 0.933 271 K CB -0.322 32.181 32.500 0.004 0.000 0.717 271 K HN 0.440 nan 8.250 nan 0.000 0.442 272 L N 0.284 121.492 121.223 -0.024 0.000 2.027 272 L HA -0.176 4.164 4.340 0.000 0.000 0.206 272 L C 2.324 179.201 176.870 0.012 0.000 1.074 272 L CA 0.807 55.644 54.840 -0.005 0.000 0.745 272 L CB -0.312 41.671 42.059 -0.126 0.000 0.898 272 L HN 0.023 nan 8.230 nan 0.000 0.433 273 V N -0.142 119.755 119.914 -0.028 0.000 2.287 273 V HA -0.310 3.810 4.120 0.000 0.000 0.248 273 V C 2.701 178.791 176.094 -0.007 0.000 1.053 273 V CA 2.149 64.432 62.300 -0.027 0.000 1.027 273 V CB -0.755 31.042 31.823 -0.044 0.000 0.646 273 V HN 0.658 nan 8.190 nan 0.000 0.447 274 S N 0.908 116.607 115.700 -0.000 0.000 2.368 274 S HA -0.095 4.375 4.470 0.000 0.000 0.224 274 S C 2.143 176.760 174.600 0.029 0.000 1.029 274 S CA 1.395 59.600 58.200 0.008 0.000 0.988 274 S CB -1.078 62.126 63.200 0.006 0.000 0.838 274 S HN 0.539 nan 8.310 nan 0.000 0.462 275 G N 2.200 111.030 108.800 0.050 0.000 2.418 275 G HA2 0.074 4.034 3.960 0.000 0.000 0.217 275 G HA3 0.074 4.034 3.960 0.000 0.000 0.217 275 G C 0.793 175.756 174.900 0.104 0.000 1.158 275 G CA 0.600 45.747 45.100 0.079 0.000 0.771 275 G HN 0.468 nan 8.290 nan 0.000 0.545 279 L N -0.922 120.369 121.223 0.113 0.000 3.360 279 L HA 0.401 4.742 4.340 0.000 0.000 0.303 279 L C 1.108 178.138 176.870 0.267 0.000 1.218 279 L CA 0.515 55.469 54.840 0.191 0.000 1.059 279 L CB 0.879 43.117 42.059 0.297 0.000 1.468 279 L HN 0.217 nan 8.230 nan 0.000 0.614 280 G N 0.741 109.631 108.800 0.150 0.000 2.176 280 G HA2 -0.219 3.742 3.960 0.000 0.000 0.232 280 G HA3 -0.219 3.742 3.960 0.000 0.000 0.232 280 G C 0.362 175.271 174.900 0.015 0.000 0.986 280 G CA -0.037 45.142 45.100 0.131 0.000 0.643 280 G HN 0.417 nan 8.290 nan 0.000 0.522 281 A N 0.803 123.478 122.820 -0.242 0.000 2.450 281 A HA 0.604 4.924 4.320 0.000 0.000 0.255 281 A C 0.324 177.814 177.584 -0.156 0.000 1.096 281 A CA -0.113 51.562 52.037 -0.604 0.000 0.778 281 A CB 0.033 18.448 19.000 -0.976 0.000 1.031 281 A HN 0.553 nan 8.150 nan 0.000 0.494 282 H N 1.918 120.814 119.070 -0.290 0.000 2.610 282 H HA 0.227 4.783 4.556 0.000 0.000 0.336 282 H C -0.341 174.887 175.328 -0.166 0.000 1.087 282 H CA -0.604 55.344 56.048 -0.166 0.000 1.405 282 H CB 0.998 30.692 29.762 -0.114 0.000 1.460 282 H HN 0.424 nan 8.280 nan 0.000 0.538 283 I N 5.132 125.688 120.570 -0.023 0.000 2.307 283 I HA 0.003 4.174 4.170 0.000 0.000 0.289 283 I C 1.156 177.253 176.117 -0.033 0.000 1.021 283 I CA 0.088 61.359 61.300 -0.048 0.000 1.224 283 I CB 0.876 38.839 38.000 -0.061 0.000 1.376 283 I HN 0.669 nan 8.210 nan 0.000 0.470 284 I N 3.496 124.049 120.570 -0.027 0.000 2.584 284 I HA -0.067 4.103 4.170 0.000 0.000 0.255 284 I C 1.004 177.102 176.117 -0.032 0.000 1.145 284 I CA 0.775 62.062 61.300 -0.022 0.000 1.462 284 I CB 0.002 37.991 38.000 -0.018 0.000 1.102 284 I HN 0.503 nan 8.210 nan 0.000 0.433 285 T N 4.559 119.089 114.554 -0.039 0.000 2.870 285 T HA 0.118 4.468 4.350 0.000 0.000 0.300 285 T C -2.192 172.483 174.700 -0.041 0.000 0.989 285 T CA -0.778 61.297 62.100 -0.042 0.000 1.139 285 T CB 0.522 69.361 68.868 -0.050 0.000 0.920 285 T HN 0.091 nan 8.240 nan 0.000 0.537 286 P HA 0.217 nan 4.420 nan 0.000 0.284 286 P C 0.743 178.022 177.300 -0.036 0.000 1.343 286 P CA -0.280 62.799 63.100 -0.035 0.000 0.826 286 P CB 0.510 32.192 31.700 -0.029 0.000 0.956 287 L N 2.532 123.732 121.223 -0.039 0.000 2.261 287 L HA -0.180 4.160 4.340 0.000 0.000 0.216 287 L C 2.439 179.289 176.870 -0.033 0.000 1.114 287 L CA 1.370 56.187 54.840 -0.039 0.000 0.777 287 L CB -0.707 41.328 42.059 -0.041 0.000 0.910 287 L HN 0.398 nan 8.230 nan 0.000 0.440 288 E N 0.658 120.840 120.200 -0.029 0.000 2.299 288 E HA -0.151 4.199 4.350 0.000 0.000 0.193 288 E C 0.833 177.420 176.600 -0.021 0.000 0.998 288 E CA 0.774 57.160 56.400 -0.024 0.000 0.851 288 E CB 0.265 29.952 29.700 -0.022 0.000 0.795 288 E HN 0.370 nan 8.360 nan 0.000 0.492 289 I N 1.682 122.239 120.570 -0.022 0.000 2.948 289 I HA 0.188 4.358 4.170 0.000 0.000 0.308 289 I C -1.315 174.790 176.117 -0.020 0.000 1.478 289 I CA -0.549 60.740 61.300 -0.018 0.000 0.843 289 I CB 0.663 38.654 38.000 -0.015 0.000 2.100 289 I HN 0.120 nan 8.210 nan 0.000 0.625 290 S N 2.496 118.181 115.700 -0.024 0.000 2.588 290 S HA 0.692 5.162 4.470 0.000 0.000 0.275 290 S C -0.524 174.058 174.600 -0.030 0.000 1.130 290 S CA -0.983 57.199 58.200 -0.029 0.000 0.855 290 S CB 1.401 64.579 63.200 -0.036 0.000 1.116 290 S HN 0.197 nan 8.310 nan 0.000 0.472 291 L N 2.308 123.512 121.223 -0.032 0.000 2.559 291 L HA 0.173 4.513 4.340 0.000 0.000 0.282 291 L C -0.991 175.853 176.870 -0.043 0.000 1.232 291 L CA -1.242 53.579 54.840 -0.032 0.000 0.885 291 L CB 0.162 42.201 42.059 -0.034 0.000 1.131 291 L HN 0.635 nan 8.230 nan 0.000 0.498 292 P HA -0.134 nan 4.420 nan 0.000 0.228 292 P C 0.456 177.707 177.300 -0.081 0.000 1.151 292 P CA 1.114 64.181 63.100 -0.055 0.000 0.770 292 P CB 0.051 31.726 31.700 -0.041 0.000 0.786 293 N N -1.139 117.515 118.700 -0.078 0.000 2.254 293 N HA 0.014 4.754 4.740 0.000 0.000 0.190 293 N C -0.142 175.289 175.510 -0.132 0.000 1.107 293 N CA 0.206 53.191 53.050 -0.108 0.000 0.869 293 N CB -0.398 38.048 38.487 -0.068 0.000 0.983 293 N HN -0.128 nan 8.380 nan 0.000 0.487 294 T N 1.607 116.099 114.554 -0.103 0.000 2.829 294 T HA 0.551 4.901 4.350 0.000 0.000 0.282 294 T C -0.971 173.666 174.700 -0.104 0.000 0.990 294 T CA -0.411 61.630 62.100 -0.099 0.000 1.028 294 T CB 1.722 70.551 68.868 -0.064 0.000 0.951 294 T HN 0.100 nan 8.240 nan 0.000 0.460 295 L N 2.959 124.116 121.223 -0.110 0.000 2.541 295 L HA 0.500 4.841 4.340 0.000 0.000 0.266 295 L C -0.489 176.340 176.870 -0.069 0.000 0.966 295 L CA -0.240 54.541 54.840 -0.098 0.000 0.871 295 L CB 2.032 44.011 42.059 -0.133 0.000 1.232 295 L HN 0.627 nan 8.230 nan 0.000 0.408 296 S N 4.542 120.212 115.700 -0.050 0.000 2.420 296 S HA 0.789 5.259 4.470 0.000 0.000 0.313 296 S C -0.506 174.073 174.600 -0.035 0.000 1.079 296 S CA -0.290 57.891 58.200 -0.031 0.000 1.104 296 S CB 0.428 63.610 63.200 -0.030 0.000 0.969 296 S HN 0.701 nan 8.310 nan 0.000 0.471 297 V N 2.324 122.222 119.914 -0.027 0.000 3.046 297 V HA 0.972 5.092 4.120 0.000 0.000 0.316 297 V C -0.322 175.729 176.094 -0.071 0.000 1.104 297 V CA -0.735 61.522 62.300 -0.072 0.000 1.006 297 V CB 1.735 33.492 31.823 -0.109 0.000 1.058 297 V HN 0.735 nan 8.190 nan 0.000 0.440 298 S N 1.463 117.063 115.700 -0.167 0.000 2.614 298 S HA 0.744 5.214 4.470 0.000 0.000 0.275 298 S C -1.495 172.938 174.600 -0.278 0.000 1.161 298 S CA -0.402 57.720 58.200 -0.129 0.000 0.969 298 S CB 0.903 64.054 63.200 -0.082 0.000 1.059 298 S HN 0.642 nan 8.310 nan 0.000 0.482 299 F N 4.394 124.298 119.950 -0.077 0.000 2.410 299 F HA 0.447 4.974 4.527 0.000 0.000 0.349 299 F C -1.961 173.749 175.800 -0.149 0.000 1.117 299 F CA -1.883 56.056 58.000 -0.102 0.000 1.104 299 F CB 1.227 40.192 39.000 -0.059 0.000 1.122 299 F HN 0.363 nan 8.300 nan 0.000 0.483 300 P HA -0.005 nan 4.420 nan 0.000 0.264 300 P C -0.157 177.141 177.300 -0.003 0.000 1.193 300 P CA 0.503 63.545 63.100 -0.095 0.000 0.763 300 P CB 0.294 31.930 31.700 -0.105 0.000 0.810 301 N N 0.733 119.425 118.700 -0.013 0.000 2.800 301 N HA -0.178 4.562 4.740 0.000 0.000 0.250 301 N C -0.598 174.917 175.510 0.008 0.000 1.078 301 N CA 0.954 54.004 53.050 0.000 0.000 0.804 301 N CB -1.253 37.234 38.487 0.000 0.000 1.135 301 N HN 0.448 nan 8.380 nan 0.000 0.565 302 I N 1.228 121.813 120.570 0.024 0.000 2.468 302 I HA 0.208 4.378 4.170 0.000 0.000 0.284 302 I C 0.531 176.670 176.117 0.037 0.000 1.038 302 I CA -0.578 60.735 61.300 0.022 0.000 1.083 302 I CB 1.863 39.868 38.000 0.008 0.000 1.223 302 I HN -0.177 nan 8.210 nan 0.000 0.443 303 R N 3.102 123.617 120.500 0.025 0.000 2.585 303 R HA 0.067 4.407 4.340 0.000 0.000 0.275 303 R C 1.405 177.732 176.300 0.045 0.000 1.018 303 R CA 0.412 56.531 56.100 0.031 0.000 1.072 303 R CB 0.788 31.103 30.300 0.025 0.000 0.953 303 R HN 0.897 nan 8.270 nan 0.000 0.419 304 G N 1.156 109.987 108.800 0.053 0.000 2.440 304 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 304 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 304 G C 1.445 176.383 174.900 0.064 0.000 1.154 304 G CA 1.000 46.141 45.100 0.069 0.000 0.767 304 G HN 0.687 nan 8.290 nan 0.000 0.552 305 S N 0.213 115.944 115.700 0.052 0.000 2.368 305 S HA -0.141 4.329 4.470 0.000 0.000 0.225 305 S C 2.248 176.878 174.600 0.050 0.000 1.030 305 S CA 2.075 60.306 58.200 0.052 0.000 0.999 305 S CB -0.891 62.336 63.200 0.044 0.000 0.844 305 S HN 0.287 nan 8.310 nan 0.000 0.459 306 T N 2.752 117.330 114.554 0.039 0.000 2.708 306 T HA 0.099 4.449 4.350 0.000 0.000 0.266 306 T C 1.723 176.440 174.700 0.028 0.000 1.037 306 T CA 1.208 63.327 62.100 0.031 0.000 1.146 306 T CB -0.544 68.336 68.868 0.020 0.000 0.865 306 T HN 0.259 nan 8.240 nan 0.000 0.435 307 L N 0.845 122.083 121.223 0.025 0.000 2.017 307 L HA -0.183 4.158 4.340 0.000 0.000 0.208 307 L C 2.906 179.798 176.870 0.037 0.000 1.073 307 L CA 1.698 56.542 54.840 0.008 0.000 0.745 307 L CB -0.477 41.601 42.059 0.031 0.000 0.894 307 L HN 0.394 nan 8.230 nan 0.000 0.432 308 Q N -0.172 119.670 119.800 0.071 0.000 2.061 308 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 308 Q C 1.840 177.896 176.000 0.093 0.000 0.984 308 Q CA 2.000 57.860 55.803 0.096 0.000 0.846 308 Q CB 0.021 28.821 28.738 0.103 0.000 0.902 308 Q HN 0.513 nan 8.270 nan 0.000 0.421 309 N N 0.416 119.164 118.700 0.080 0.000 2.069 309 N HA -0.158 4.582 4.740 0.000 0.000 0.191 309 N C 1.719 177.283 175.510 0.090 0.000 1.031 309 N CA 1.076 54.176 53.050 0.083 0.000 0.852 309 N CB -0.386 38.140 38.487 0.065 0.000 1.018 309 N HN 0.245 nan 8.380 nan 0.000 0.423 310 L N 0.858 122.127 121.223 0.077 0.000 2.056 310 L HA -0.022 4.318 4.340 0.000 0.000 0.207 310 L C 2.276 179.232 176.870 0.143 0.000 1.078 310 L CA 0.931 55.840 54.840 0.115 0.000 0.749 310 L CB -1.221 40.879 42.059 0.067 0.000 0.901 310 L HN 0.191 nan 8.230 nan 0.000 0.433 311 L N -0.939 120.308 121.223 0.040 0.000 2.042 311 L HA -0.248 4.092 4.340 0.000 0.000 0.210 311 L C 2.820 179.707 176.870 0.029 0.000 1.076 311 L CA 1.379 56.220 54.840 0.001 0.000 0.749 311 L CB -0.515 41.546 42.059 0.003 0.000 0.893 311 L HN 0.260 nan 8.230 nan 0.000 0.432 312 S N -0.083 115.652 115.700 0.058 0.000 2.368 312 S HA -0.144 4.327 4.470 0.000 0.000 0.225 312 S C 2.046 176.697 174.600 0.086 0.000 1.030 312 S CA 1.353 59.592 58.200 0.064 0.000 0.999 312 S CB -0.463 62.868 63.200 0.218 0.000 0.844 312 S HN 0.539 nan 8.310 nan 0.000 0.459 313 G N -0.807 108.065 108.800 0.120 0.000 2.450 313 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 313 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 313 G C 0.917 175.823 174.900 0.010 0.000 1.130 313 G CA 0.756 45.898 45.100 0.070 0.000 0.760 313 G HN 0.624 nan 8.290 nan 0.000 0.557 314 Y N 0.490 120.771 120.300 -0.032 0.000 2.471 314 Y HA 0.334 4.884 4.550 0.000 0.000 0.286 314 Y C 2.008 177.909 175.900 0.002 0.000 1.188 314 Y CA -0.055 58.037 58.100 -0.013 0.000 1.286 314 Y CB 0.151 38.578 38.460 -0.056 0.000 1.072 314 Y HN 0.290 nan 8.280 nan 0.000 0.517 315 G N 0.793 109.586 108.800 -0.013 0.000 2.137 315 G HA2 -0.283 3.677 3.960 0.000 0.000 0.237 315 G HA3 -0.283 3.677 3.960 0.000 0.000 0.237 315 G C -0.127 174.436 174.900 -0.561 0.000 1.002 315 G CA 0.027 45.011 45.100 -0.193 0.000 0.702 315 G HN 0.321 nan 8.290 nan 0.000 0.515 316 I N 0.399 120.618 120.570 -0.586 0.000 2.389 316 I HA 0.453 4.623 4.170 0.000 0.000 0.288 316 I C -0.438 175.348 176.117 -0.551 0.000 0.999 316 I CA -1.212 59.820 61.300 -0.448 0.000 1.129 316 I CB 1.279 39.252 38.000 -0.044 0.000 1.288 316 I HN 0.086 nan 8.210 nan 0.000 0.444 317 Y N 6.251 126.601 120.300 0.083 0.000 2.334 317 Y HA 0.614 5.164 4.550 0.000 0.000 0.336 317 Y C 0.118 176.030 175.900 0.020 0.000 0.960 317 Y CA -1.023 57.118 58.100 0.069 0.000 1.164 317 Y CB 1.504 40.026 38.460 0.104 0.000 1.155 317 Y HN 0.329 nan 8.280 nan 0.000 0.478 318 V N -0.591 119.438 119.914 0.192 0.000 3.160 318 V HA 0.888 5.008 4.120 0.000 0.000 0.310 318 V C -0.409 175.760 176.094 0.125 0.000 1.181 318 V CA -1.005 61.383 62.300 0.148 0.000 1.047 318 V CB 1.733 33.682 31.823 0.210 0.000 1.068 318 V HN 0.668 nan 8.190 nan 0.000 0.441 319 S N 0.541 116.296 115.700 0.092 0.000 2.689 319 S HA 0.941 5.411 4.470 0.000 0.000 0.306 319 S C -0.072 174.574 174.600 0.077 0.000 1.104 319 S CA 0.064 58.314 58.200 0.084 0.000 0.973 319 S CB 1.822 65.062 63.200 0.067 0.000 1.121 319 S HN 1.913 nan 8.310 nan 0.000 0.523 334 V N 2.651 122.234 119.914 -0.552 0.000 2.379 334 V HA -0.106 4.014 4.120 0.000 0.000 0.245 334 V C 2.918 178.924 176.094 -0.147 0.000 1.044 334 V CA 1.732 63.825 62.300 -0.345 0.000 1.036 334 V CB -0.502 31.113 31.823 -0.347 0.000 0.664 334 V HN 0.224 nan 8.190 nan 0.000 0.453 335 L N 0.106 121.257 121.223 -0.121 0.000 2.141 335 L HA -0.160 4.180 4.340 0.000 0.000 0.209 335 L C 2.326 179.174 176.870 -0.037 0.000 1.094 335 L CA 1.862 56.665 54.840 -0.062 0.000 0.763 335 L CB -0.651 41.381 42.059 -0.046 0.000 0.908 335 L HN 0.409 nan 8.230 nan 0.000 0.437 336 D N 0.313 120.694 120.400 -0.031 0.000 2.144 336 D HA -0.041 4.599 4.640 0.000 0.000 0.200 336 D C 1.249 177.544 176.300 -0.010 0.000 0.978 336 D CA 0.807 54.801 54.000 -0.010 0.000 0.833 336 D CB 0.213 41.017 40.800 0.006 0.000 0.961 336 D HN 0.266 nan 8.370 nan 0.000 0.470 340 V N 1.462 121.373 119.914 -0.005 0.000 2.655 340 V HA 0.236 4.356 4.120 0.000 0.000 0.300 340 V C 0.727 176.824 176.094 0.005 0.000 1.044 340 V CA -0.229 62.072 62.300 0.001 0.000 1.095 340 V CB 1.349 33.170 31.823 -0.003 0.000 0.952 340 V HN 0.411 nan 8.190 nan 0.000 0.485 341 D N 2.963 123.372 120.400 0.014 0.000 2.443 341 D HA 0.044 4.684 4.640 0.000 0.000 0.239 341 D C 1.175 177.480 176.300 0.009 0.000 1.136 341 D CA -0.112 53.897 54.000 0.014 0.000 0.879 341 D CB 0.744 41.558 40.800 0.023 0.000 1.195 341 D HN 0.451 nan 8.370 nan 0.000 0.443 342 R N 2.348 122.851 120.500 0.006 0.000 2.112 342 R HA -0.176 4.164 4.340 0.000 0.000 0.242 342 R C 1.956 178.257 176.300 0.002 0.000 1.137 342 R CA 1.746 57.848 56.100 0.004 0.000 0.944 342 R CB -0.072 30.230 30.300 0.004 0.000 0.857 342 R HN 0.456 nan 8.270 nan 0.000 0.435 343 R N 0.051 120.551 120.500 0.001 0.000 2.083 343 R HA -0.111 4.229 4.340 0.000 0.000 0.237 343 R C 2.198 178.486 176.300 -0.019 0.000 1.137 343 R CA 1.451 57.546 56.100 -0.007 0.000 0.951 343 R CB -0.771 29.524 30.300 -0.009 0.000 0.851 343 R HN 0.312 nan 8.270 nan 0.000 0.434 344 I N 0.757 121.316 120.570 -0.018 0.000 2.315 344 I HA -0.166 4.004 4.170 0.000 0.000 0.248 344 I C 2.489 178.597 176.117 -0.016 0.000 1.117 344 I CA 1.150 62.432 61.300 -0.031 0.000 1.404 344 I CB -1.463 36.547 38.000 0.016 0.000 1.071 344 I HN 0.056 nan 8.210 nan 0.000 0.419 345 A N 0.507 123.324 122.820 -0.005 0.000 1.858 345 A HA -0.241 4.079 4.320 0.000 0.000 0.216 345 A C 2.217 179.802 177.584 0.002 0.000 1.190 345 A CA 1.445 53.480 52.037 -0.003 0.000 0.617 345 A CB -0.813 18.185 19.000 -0.003 0.000 0.827 345 A HN 0.486 nan 8.150 nan 0.000 0.443 346 Q N -0.984 118.819 119.800 0.004 0.000 2.297 346 Q HA -0.130 4.210 4.340 0.000 0.000 0.208 346 Q C 1.784 177.795 176.000 0.018 0.000 0.981 346 Q CA 1.041 56.850 55.803 0.011 0.000 0.876 346 Q CB -0.314 28.429 28.738 0.009 0.000 0.921 346 Q HN 0.699 nan 8.270 nan 0.000 0.446 347 G N -0.063 108.745 108.800 0.013 0.000 2.986 347 G HA2 0.300 4.260 3.960 0.000 0.000 0.213 347 G HA3 0.300 4.260 3.960 0.000 0.000 0.213 347 G C 0.230 175.157 174.900 0.047 0.000 1.156 347 G CA 0.188 45.307 45.100 0.032 0.000 0.763 347 G HN 0.313 nan 8.290 nan 0.000 0.547 348 A N 0.874 123.710 122.820 0.026 0.000 2.520 348 A HA 0.536 4.856 4.320 0.000 0.000 0.245 348 A C 0.138 177.752 177.584 0.051 0.000 1.072 348 A CA -0.027 52.026 52.037 0.028 0.000 0.761 348 A CB -0.285 18.719 19.000 0.007 0.000 1.004 348 A HN 0.783 nan 8.150 nan 0.000 0.499 349 I N 0.151 120.763 120.570 0.069 0.000 2.689 349 I HA 0.726 4.896 4.170 0.000 0.000 0.299 349 I C -0.160 175.996 176.117 0.065 0.000 1.059 349 I CA -1.070 60.283 61.300 0.089 0.000 1.055 349 I CB 1.981 40.071 38.000 0.149 0.000 1.243 349 I HN 0.609 nan 8.210 nan 0.000 0.425 350 R N 5.859 126.392 120.500 0.055 0.000 2.343 350 R HA 0.619 4.959 4.340 0.000 0.000 0.320 350 R C -1.743 174.567 176.300 0.017 0.000 0.956 350 R CA -0.615 55.498 56.100 0.022 0.000 0.836 350 R CB 1.391 31.697 30.300 0.010 0.000 1.151 350 R HN 0.849 nan 8.270 nan 0.000 0.450 351 I N 3.503 124.052 120.570 -0.034 0.000 2.336 351 I HA 0.193 4.363 4.170 0.000 0.000 0.292 351 I C -0.220 175.799 176.117 -0.163 0.000 0.991 351 I CA -0.405 60.832 61.300 -0.105 0.000 1.227 351 I CB 1.956 39.811 38.000 -0.242 0.000 1.366 351 I HN 0.622 nan 8.210 nan 0.000 0.466 352 S N 7.025 122.636 115.700 -0.148 0.000 2.733 352 S HA 0.675 5.145 4.470 0.000 0.000 0.294 352 S C -0.668 173.851 174.600 -0.134 0.000 1.149 352 S CA -0.921 57.200 58.200 -0.133 0.000 1.034 352 S CB 1.013 64.177 63.200 -0.059 0.000 1.015 352 S HN 0.408 nan 8.310 nan 0.000 0.486 353 L N 1.839 122.949 121.223 -0.188 0.000 2.448 353 L HA 0.803 5.143 4.340 0.000 0.000 0.258 353 L C 0.564 177.456 176.870 0.037 0.000 1.104 353 L CA -0.989 53.778 54.840 -0.122 0.000 0.800 353 L CB 0.889 42.798 42.059 -0.249 0.000 1.241 353 L HN 0.998 nan 8.230 nan 0.000 0.472 354 C N -1.809 117.571 119.300 0.133 0.000 3.213 354 C HA 0.367 4.828 4.460 0.000 0.000 0.319 354 C C 1.187 176.253 174.990 0.126 0.000 1.386 354 C CA -0.971 58.166 59.018 0.199 0.000 1.494 354 C CB 1.734 29.716 27.740 0.405 0.000 1.905 354 C HN 0.972 nan 8.230 nan 0.000 0.456 355 K N -0.168 120.234 120.400 0.003 0.000 2.280 355 K HA -0.147 4.173 4.320 0.000 0.000 0.202 355 K C 0.885 177.369 176.600 -0.192 0.000 1.047 355 K CA 1.858 58.055 56.287 -0.151 0.000 0.942 355 K CB -0.411 31.827 32.500 -0.437 0.000 0.739 355 K HN 0.876 nan 8.250 nan 0.000 0.457 356 Y N 1.353 121.740 120.300 0.144 0.000 2.466 356 Y HA 0.137 4.687 4.550 0.000 0.000 0.272 356 Y C 0.218 176.240 175.900 0.202 0.000 1.169 356 Y CA -0.874 57.296 58.100 0.118 0.000 1.285 356 Y CB 0.056 38.547 38.460 0.051 0.000 1.078 356 Y HN 0.116 nan 8.280 nan 0.000 0.523 357 N N 0.610 119.529 118.700 0.365 0.000 2.482 357 N HA 0.140 4.880 4.740 0.000 0.000 0.260 357 N C 0.152 175.888 175.510 0.377 0.000 1.236 357 N CA 0.397 53.668 53.050 0.369 0.000 0.938 357 N CB 0.656 39.353 38.487 0.351 0.000 1.128 357 N HN 0.057 nan 8.380 nan 0.000 0.448 358 T N -2.970 111.770 114.554 0.311 0.000 2.926 358 T HA 0.264 4.614 4.350 0.000 0.000 0.289 358 T C 0.761 175.591 174.700 0.217 0.000 1.054 358 T CA -0.834 61.431 62.100 0.275 0.000 1.015 358 T CB 1.797 70.789 68.868 0.206 0.000 1.167 358 T HN 0.548 nan 8.240 nan 0.000 0.526 359 E N -0.069 120.243 120.200 0.186 0.000 2.107 359 E HA -0.149 4.201 4.350 0.000 0.000 0.191 359 E C 1.835 178.531 176.600 0.158 0.000 0.982 359 E CA 0.961 57.446 56.400 0.143 0.000 0.809 359 E CB 0.005 29.777 29.700 0.119 0.000 0.756 359 E HN 0.814 nan 8.360 nan 0.000 0.459 360 E N 0.452 120.742 120.200 0.151 0.000 2.085 360 E HA -0.251 4.099 4.350 0.000 0.000 0.194 360 E C 1.739 178.447 176.600 0.180 0.000 0.994 360 E CA 1.354 57.840 56.400 0.143 0.000 0.801 360 E CB 0.079 29.843 29.700 0.105 0.000 0.743 360 E HN 0.349 nan 8.360 nan 0.000 0.453 361 E N -0.283 120.030 120.200 0.188 0.000 2.106 361 E HA -0.141 4.209 4.350 0.000 0.000 0.192 361 E C 2.173 178.990 176.600 0.362 0.000 0.984 361 E CA 1.086 57.611 56.400 0.208 0.000 0.806 361 E CB 0.171 29.984 29.700 0.189 0.000 0.750 361 E HN 0.133 nan 8.360 nan 0.000 0.458 362 V N 1.987 122.124 119.914 0.373 0.000 2.343 362 V HA -0.248 3.872 4.120 0.000 0.000 0.247 362 V C 1.715 178.018 176.094 0.348 0.000 1.051 362 V CA 1.856 64.385 62.300 0.382 0.000 1.036 362 V CB -0.412 31.532 31.823 0.203 0.000 0.654 362 V HN 0.216 nan 8.190 nan 0.000 0.451 363 D N -0.939 119.618 120.400 0.261 0.000 2.084 363 D HA -0.209 4.431 4.640 0.000 0.000 0.194 363 D C 1.957 178.393 176.300 0.226 0.000 0.990 363 D CA 1.715 55.839 54.000 0.206 0.000 0.826 363 D CB -0.357 40.540 40.800 0.162 0.000 0.971 363 D HN 0.561 nan 8.370 nan 0.000 0.453 364 Y N 0.544 120.920 120.300 0.128 0.000 2.114 364 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 364 Y C 2.267 178.220 175.900 0.087 0.000 1.165 364 Y CA 1.591 59.745 58.100 0.089 0.000 1.148 364 Y CB -0.521 37.985 38.460 0.077 0.000 0.972 364 Y HN -0.074 nan 8.280 nan 0.000 0.504 365 F N 0.207 120.280 119.950 0.205 0.000 2.069 365 F HA -0.283 4.244 4.527 0.000 0.000 0.298 365 F C 1.948 177.755 175.800 0.013 0.000 1.113 365 F CA 2.024 60.087 58.000 0.105 0.000 1.214 365 F CB -0.610 38.548 39.000 0.265 0.000 0.978 365 F HN 0.049 nan 8.300 nan 0.000 0.474 366 L N 0.231 121.582 121.223 0.214 0.000 2.046 366 L HA -0.235 4.105 4.340 0.000 0.000 0.208 366 L C 2.591 179.393 176.870 -0.114 0.000 1.077 366 L CA 1.848 56.728 54.840 0.066 0.000 0.747 366 L CB -0.792 41.365 42.059 0.162 0.000 0.896 366 L HN 0.136 nan 8.230 nan 0.000 0.432 367 K N 0.124 120.457 120.400 -0.112 0.000 2.026 367 K HA -0.191 4.129 4.320 0.000 0.000 0.208 367 K C 2.190 178.607 176.600 -0.305 0.000 1.048 367 K CA 1.242 57.427 56.287 -0.171 0.000 0.929 367 K CB 0.154 32.576 32.500 -0.129 0.000 0.713 367 K HN 0.040 nan 8.250 nan 0.000 0.439 368 K N 0.822 120.948 120.400 -0.457 0.000 2.148 368 K HA -0.093 4.227 4.320 0.000 0.000 0.204 368 K C 2.066 178.275 176.600 -0.653 0.000 1.050 368 K CA 0.912 56.837 56.287 -0.603 0.000 0.942 368 K CB -0.335 31.714 32.500 -0.751 0.000 0.724 368 K HN 0.336 nan 8.250 nan 0.000 0.446 369 I N 1.063 121.252 120.570 -0.634 0.000 2.546 369 I HA -0.213 3.957 4.170 0.000 0.000 0.255 369 I C 2.331 178.159 176.117 -0.481 0.000 1.163 369 I CA 1.061 61.989 61.300 -0.619 0.000 1.457 369 I CB 0.120 37.690 38.000 -0.717 0.000 1.092 369 I HN 0.229 nan 8.210 nan 0.000 0.434 370 E N 0.738 120.709 120.200 -0.382 0.000 2.046 370 E HA -0.236 4.114 4.350 0.000 0.000 0.190 370 E C 1.942 178.311 176.600 -0.385 0.000 0.982 370 E CA 1.097 57.308 56.400 -0.316 0.000 0.800 370 E CB 0.000 29.572 29.700 -0.215 0.000 0.756 370 E HN 0.524 nan 8.360 nan 0.000 0.449 371 E N 0.492 120.450 120.200 -0.403 0.000 2.070 371 E HA -0.222 4.128 4.350 0.000 0.000 0.197 371 E C 2.214 178.435 176.600 -0.632 0.000 1.004 371 E CA 1.339 57.447 56.400 -0.487 0.000 0.805 371 E CB -0.160 29.370 29.700 -0.284 0.000 0.744 371 E HN 0.377 nan 8.360 nan 0.000 0.451 372 I N 0.985 121.270 120.570 -0.474 0.000 2.226 372 I HA -0.281 3.889 4.170 0.000 0.000 0.245 372 I C 2.303 178.237 176.117 -0.307 0.000 1.100 372 I CA 0.991 62.107 61.300 -0.306 0.000 1.374 372 I CB -0.176 37.590 38.000 -0.391 0.000 1.057 372 I HN 0.118 nan 8.210 nan 0.000 0.413 373 L N 0.320 121.303 121.223 -0.401 0.000 2.265 373 L HA -0.181 4.159 4.340 0.000 0.000 0.215 373 L C 2.703 179.387 176.870 -0.310 0.000 1.117 373 L CA 1.428 56.047 54.840 -0.368 0.000 0.782 373 L CB -0.618 41.182 42.059 -0.432 0.000 0.914 373 L HN 0.388 nan 8.230 nan 0.000 0.441 374 S N -0.513 114.929 115.700 -0.430 0.000 2.395 374 S HA -0.074 4.397 4.470 0.000 0.000 0.225 374 S C 1.763 176.162 174.600 -0.335 0.000 1.027 374 S CA 0.511 58.457 58.200 -0.424 0.000 0.965 374 S CB -0.474 62.391 63.200 -0.559 0.000 0.812 374 S HN 0.260 nan 8.310 nan 0.000 0.482 375 F N 2.199 122.097 119.950 -0.087 0.000 2.293 375 F HA 0.403 4.930 4.527 0.000 0.000 0.297 375 F C 1.413 177.179 175.800 -0.057 0.000 1.089 375 F CA -0.616 57.350 58.000 -0.057 0.000 1.377 375 F CB -0.865 38.113 39.000 -0.037 0.000 1.051 375 F HN 0.134 nan 8.300 nan 0.000 0.511 376 L N 0.000 121.259 121.223 0.061 0.000 2.949 376 L HA 0.000 4.340 4.340 0.000 0.000 0.249 376 L CA 0.000 54.848 54.840 0.013 0.000 0.813 376 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 376 L HN 0.000 nan 8.230 nan 0.000 0.502