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 6xim_1_B DATA FIRST_RESID 3 DATA SEQUENCE VQATREDKFS FGLWTVGWQA RDAFGDATRT ALDPVEAVHK LAEIGAYGIT DATA SEQUENCE FHDDDLVPFG SDAQTRDGII AGFKKALDET GLIVPMVTTN LFTHPVFKDG DATA SEQUENCE GFTSNDRSVR RYAIRKVLRQ MDLGAELGAK TLVLWGGREG AEYDSAKDVS DATA SEQUENCE AALDRYREAL NLLAQYSEDR GYGLRFAIEP KPNEPRGDIL LPTAGHAIAF DATA SEQUENCE VQELERPELF GINPETGHEQ MSNLNFTQGI AQALWHKKLF HIDLNGQHGP DATA SEQUENCE KFDQDLVFGH GDLLNAFSLV DLLENGPDGA PAYDGPRHFD YKPSRTEDYD DATA SEQUENCE GVWESAKANI RMYLLLKERA KAFRADPEVQ EALAASKVAE LKTPTLNPGE DATA SEQUENCE GYAELLADRS AFEDYDADAV GAKGFGFVKL NQLAIEHLLG AR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.148 176.094 0.090 0.000 1.182 3 V CA 0.000 62.352 62.300 0.088 0.000 1.235 3 V CB 0.000 31.890 31.823 0.112 0.000 1.184 4 Q N -0.475 119.388 119.800 0.106 0.000 2.359 4 Q HA 0.913 5.253 4.340 -0.000 0.000 0.274 4 Q C -0.475 175.618 176.000 0.155 0.000 1.074 4 Q CA -0.367 55.502 55.803 0.110 0.000 0.810 4 Q CB 2.036 30.825 28.738 0.084 0.000 1.342 4 Q HN 2.363 nan 8.270 nan 0.000 0.427 5 A N 1.574 124.507 122.820 0.189 0.000 2.363 5 A HA 0.756 5.076 4.320 -0.000 0.000 0.270 5 A C 0.709 178.408 177.584 0.190 0.000 1.121 5 A CA 0.458 52.670 52.037 0.291 0.000 0.800 5 A CB 0.101 19.338 19.000 0.394 0.000 1.052 5 A HN 1.692 nan 8.150 nan 0.000 0.493 6 T N -0.542 114.091 114.554 0.132 0.000 2.940 6 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 6 T C 0.858 175.567 174.700 0.015 0.000 1.045 6 T CA -0.738 61.398 62.100 0.059 0.000 1.018 6 T CB 1.223 70.104 68.868 0.021 0.000 1.151 6 T HN 0.569 nan 8.240 nan 0.000 0.529 7 R N 0.017 120.526 120.500 0.015 0.000 2.189 7 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 7 R C 1.938 178.133 176.300 -0.175 0.000 1.092 7 R CA 1.185 57.290 56.100 0.008 0.000 0.989 7 R CB -0.105 30.253 30.300 0.096 0.000 0.876 7 R HN 0.758 nan 8.270 nan 0.000 0.457 8 E N 0.231 120.329 120.200 -0.170 0.000 2.418 8 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 8 E C 0.778 177.149 176.600 -0.381 0.000 1.026 8 E CA 0.503 56.758 56.400 -0.242 0.000 0.862 8 E CB 0.136 29.748 29.700 -0.146 0.000 0.799 8 E HN 0.309 nan 8.360 nan 0.000 0.518 9 D N 1.017 121.136 120.400 -0.467 0.000 2.234 9 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 9 D C 0.084 175.709 176.300 -1.126 0.000 0.962 9 D CA 0.480 53.998 54.000 -0.803 0.000 0.855 9 D CB 0.127 40.373 40.800 -0.924 0.000 0.951 9 D HN 0.015 nan 8.370 nan 0.000 0.500 10 K N 0.260 120.060 120.400 -1.000 0.000 3.244 10 K HA -0.188 4.132 4.320 -0.000 0.000 0.270 10 K C -0.851 175.320 176.600 -0.716 0.000 1.016 10 K CA 0.014 55.492 56.287 -1.347 0.000 0.754 10 K CB -1.678 30.106 32.500 -1.194 0.000 1.326 10 K HN 0.066 nan 8.250 nan 0.000 0.465 11 F N 1.163 121.031 119.950 -0.138 0.000 2.438 11 F HA 0.199 4.726 4.527 -0.000 0.000 0.356 11 F C 1.301 177.253 175.800 0.254 0.000 1.099 11 F CA -0.410 57.584 58.000 -0.011 0.000 1.185 11 F CB 1.155 40.256 39.000 0.167 0.000 1.115 11 F HN 0.167 nan 8.300 nan 0.000 0.526 12 S N 2.748 118.597 115.700 0.248 0.000 2.634 12 S HA 0.887 5.357 4.470 -0.000 0.000 0.296 12 S C -1.255 173.418 174.600 0.121 0.000 1.104 12 S CA -0.743 57.672 58.200 0.359 0.000 0.920 12 S CB 2.039 65.483 63.200 0.407 0.000 1.111 12 S HN 0.277 nan 8.310 nan 0.000 0.493 13 F N -0.366 119.722 119.950 0.230 0.000 2.601 13 F HA 0.687 5.214 4.527 -0.000 0.000 0.309 13 F C 0.716 176.504 175.800 -0.021 0.000 1.089 13 F CA -0.481 57.537 58.000 0.031 0.000 0.940 13 F CB 2.131 41.213 39.000 0.137 0.000 1.273 13 F HN 0.996 nan 8.300 nan 0.000 0.450 14 G N 1.184 109.847 108.800 -0.229 0.000 2.448 14 G HA2 0.385 4.345 3.960 -0.000 0.000 0.285 14 G HA3 0.385 4.345 3.960 -0.000 0.000 0.285 14 G C 0.451 175.110 174.900 -0.402 0.000 1.176 14 G CA -0.417 44.195 45.100 -0.814 0.000 0.852 14 G HN 0.731 nan 8.290 nan 0.000 0.530 15 L N 1.398 122.630 121.223 0.014 0.000 2.191 15 L HA 0.016 4.356 4.340 -0.000 0.000 0.212 15 L C 2.281 179.302 176.870 0.252 0.000 1.103 15 L CA 1.615 56.593 54.840 0.230 0.000 0.769 15 L CB -0.681 41.599 42.059 0.367 0.000 0.908 15 L HN 0.852 nan 8.230 nan 0.000 0.438 16 W N -1.204 120.284 121.300 0.313 0.000 2.937 16 W HA 0.121 4.781 4.660 -0.000 0.000 0.245 16 W C 2.006 178.642 176.519 0.195 0.000 1.306 16 W CA 0.853 58.365 57.345 0.279 0.000 1.470 16 W CB -1.589 28.078 29.460 0.345 0.000 1.132 16 W HN 0.215 nan 8.180 nan 0.000 0.675 17 T N -0.240 114.143 114.554 -0.285 0.000 2.764 17 T HA -0.184 4.166 4.350 -0.000 0.000 0.243 17 T C 1.882 176.460 174.700 -0.203 0.000 1.065 17 T CA 2.160 64.064 62.100 -0.326 0.000 1.219 17 T CB -1.190 67.462 68.868 -0.359 0.000 0.918 17 T HN 0.325 nan 8.240 nan 0.000 0.409 18 V N 0.187 120.019 119.914 -0.136 0.000 2.867 18 V HA 0.280 4.400 4.120 -0.000 0.000 0.260 18 V C 2.477 178.555 176.094 -0.026 0.000 1.099 18 V CA 1.491 63.675 62.300 -0.192 0.000 1.122 18 V CB -1.594 30.032 31.823 -0.329 0.000 0.708 18 V HN 0.665 nan 8.190 nan 0.000 0.490 19 G N -1.330 107.538 108.800 0.113 0.000 3.042 19 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.212 19 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.212 19 G C 0.213 175.259 174.900 0.244 0.000 1.166 19 G CA -0.384 44.845 45.100 0.214 0.000 0.767 19 G HN 0.636 nan 8.290 nan 0.000 0.546 20 W N 1.971 123.280 121.300 0.015 0.000 2.469 20 W HA 0.267 4.927 4.660 -0.000 0.000 0.321 20 W C 1.113 177.618 176.519 -0.023 0.000 1.415 20 W CA -0.436 56.921 57.345 0.020 0.000 1.308 20 W CB 0.591 30.039 29.460 -0.019 0.000 1.368 20 W HN 0.155 nan 8.180 nan 0.000 0.546 21 Q N 5.171 124.769 119.800 -0.336 0.000 2.472 21 Q HA 0.111 4.451 4.340 -0.000 0.000 0.208 21 Q C 1.381 176.931 176.000 -0.750 0.000 0.958 21 Q CA 0.814 56.374 55.803 -0.405 0.000 0.932 21 Q CB -0.044 28.573 28.738 -0.203 0.000 1.007 21 Q HN 0.738 nan 8.270 nan 0.000 0.508 22 A N 1.610 123.452 122.820 -1.630 0.000 3.009 22 A HA -0.218 4.102 4.320 -0.000 0.000 0.264 22 A C 0.122 177.178 177.584 -0.881 0.000 1.408 22 A CA 0.766 51.645 52.037 -1.930 0.000 0.789 22 A CB -1.976 16.382 19.000 -1.071 0.000 1.040 22 A HN 0.405 nan 8.150 nan 0.000 0.576 23 R N 0.394 120.528 120.500 -0.610 0.000 2.210 23 R HA 0.413 4.753 4.340 -0.000 0.000 0.338 23 R C 0.130 176.444 176.300 0.023 0.000 1.062 23 R CA 0.261 56.246 56.100 -0.193 0.000 0.902 23 R CB 0.305 30.543 30.300 -0.103 0.000 1.050 23 R HN 0.621 nan 8.270 nan 0.000 0.461 24 D N 3.699 124.156 120.400 0.095 0.000 2.564 24 D HA 0.203 4.843 4.640 -0.000 0.000 0.273 24 D C 0.790 177.164 176.300 0.123 0.000 1.192 24 D CA -0.435 53.708 54.000 0.237 0.000 1.080 24 D CB 0.429 41.414 40.800 0.308 0.000 1.160 24 D HN 0.320 nan 8.370 nan 0.000 0.607 25 A N -1.164 121.721 122.820 0.109 0.000 2.070 25 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 25 A C 1.272 178.656 177.584 -0.334 0.000 1.159 25 A CA 0.882 52.847 52.037 -0.121 0.000 0.656 25 A CB -0.857 18.024 19.000 -0.198 0.000 0.800 25 A HN 0.457 nan 8.150 nan 0.000 0.453 26 F N -1.504 118.433 119.950 -0.023 0.000 2.688 26 F HA 0.465 4.992 4.527 -0.000 0.000 0.310 26 F C 1.022 176.806 175.800 -0.026 0.000 1.098 26 F CA 0.244 58.225 58.000 -0.031 0.000 1.228 26 F CB 0.755 39.725 39.000 -0.050 0.000 1.042 26 F HN 0.260 nan 8.300 nan 0.000 0.557 27 G N -0.922 107.940 108.800 0.103 0.000 2.576 27 G HA2 0.329 4.289 3.960 -0.000 0.000 0.290 27 G HA3 0.329 4.289 3.960 -0.000 0.000 0.290 27 G C -1.779 173.119 174.900 -0.004 0.000 1.442 27 G CA -0.810 44.318 45.100 0.047 0.000 0.792 27 G HN -0.229 nan 8.290 nan 0.000 0.491 28 D N 0.191 120.577 120.400 -0.024 0.000 2.360 28 D HA 0.488 5.128 4.640 -0.000 0.000 0.242 28 D C 0.977 177.218 176.300 -0.098 0.000 1.184 28 D CA 0.430 54.399 54.000 -0.052 0.000 0.930 28 D CB 1.342 42.119 40.800 -0.039 0.000 1.161 28 D HN 0.636 nan 8.370 nan 0.000 0.447 29 A N 0.254 123.001 122.820 -0.121 0.000 2.511 29 A HA 0.255 4.575 4.320 -0.000 0.000 0.242 29 A C 1.142 178.635 177.584 -0.152 0.000 1.069 29 A CA 0.199 52.123 52.037 -0.189 0.000 0.763 29 A CB -0.018 18.886 19.000 -0.160 0.000 1.001 29 A HN 0.615 nan 8.150 nan 0.000 0.498 30 T N -0.298 114.136 114.554 -0.200 0.000 3.054 30 T HA 0.311 4.661 4.350 -0.000 0.000 0.255 30 T C 0.594 175.211 174.700 -0.139 0.000 1.035 30 T CA -0.030 61.982 62.100 -0.146 0.000 0.941 30 T CB -0.026 68.754 68.868 -0.146 0.000 1.026 30 T HN 0.663 nan 8.240 nan 0.000 0.533 31 R N 1.489 121.890 120.500 -0.165 0.000 2.795 31 R HA 0.556 4.896 4.340 -0.000 0.000 0.275 31 R C -0.277 176.031 176.300 0.015 0.000 0.981 31 R CA -0.668 55.366 56.100 -0.111 0.000 0.917 31 R CB 1.775 31.880 30.300 -0.326 0.000 1.202 31 R HN 0.365 nan 8.270 nan 0.000 0.469 32 T N -1.006 113.649 114.554 0.168 0.000 2.754 32 T HA 0.482 4.832 4.350 -0.000 0.000 0.286 32 T C 0.614 175.435 174.700 0.202 0.000 0.997 32 T CA -0.830 61.360 62.100 0.150 0.000 0.982 32 T CB 0.967 69.911 68.868 0.127 0.000 1.027 32 T HN 0.618 nan 8.240 nan 0.000 0.529 33 A N 0.789 123.682 122.820 0.123 0.000 2.462 33 A HA 0.502 4.822 4.320 -0.000 0.000 0.243 33 A C -0.071 177.585 177.584 0.121 0.000 1.076 33 A CA -0.636 51.476 52.037 0.125 0.000 0.773 33 A CB -0.346 18.704 19.000 0.085 0.000 1.010 33 A HN 0.882 nan 8.150 nan 0.000 0.493 34 L N 1.837 123.156 121.223 0.159 0.000 2.292 34 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 34 L C -0.075 176.857 176.870 0.103 0.000 1.065 34 L CA -0.293 54.615 54.840 0.112 0.000 0.806 34 L CB 1.251 43.446 42.059 0.226 0.000 1.175 34 L HN 0.764 nan 8.230 nan 0.000 0.431 35 D N 5.961 126.402 120.400 0.068 0.000 2.348 35 D HA 0.259 4.899 4.640 -0.000 0.000 0.253 35 D C -1.790 174.583 176.300 0.123 0.000 1.161 35 D CA -1.415 52.633 54.000 0.079 0.000 0.876 35 D CB 1.453 42.282 40.800 0.049 0.000 1.160 35 D HN 0.403 nan 8.370 nan 0.000 0.459 36 P HA -0.177 nan 4.420 nan 0.000 0.216 36 P C 1.391 178.826 177.300 0.225 0.000 1.150 36 P CA 0.555 63.762 63.100 0.177 0.000 0.837 36 P CB 0.169 31.940 31.700 0.118 0.000 0.786 37 V N 0.168 120.197 119.914 0.192 0.000 2.358 37 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 37 V C 2.537 178.776 176.094 0.242 0.000 1.047 37 V CA 1.736 64.151 62.300 0.192 0.000 1.035 37 V CB -1.094 30.836 31.823 0.179 0.000 0.658 37 V HN 0.178 nan 8.190 nan 0.000 0.452 38 E N 0.141 120.447 120.200 0.178 0.000 2.077 38 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 38 E C 2.315 178.984 176.600 0.115 0.000 0.989 38 E CA 1.361 57.840 56.400 0.132 0.000 0.800 38 E CB -0.190 29.545 29.700 0.058 0.000 0.746 38 E HN 0.564 nan 8.360 nan 0.000 0.452 39 A N 0.574 123.497 122.820 0.172 0.000 1.883 39 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 39 A C 2.430 180.086 177.584 0.120 0.000 1.186 39 A CA 1.719 53.897 52.037 0.236 0.000 0.624 39 A CB -0.871 18.300 19.000 0.285 0.000 0.822 39 A HN 0.214 nan 8.150 nan 0.000 0.444 40 V N -0.378 119.573 119.914 0.063 0.000 2.287 40 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 40 V C 2.359 178.331 176.094 -0.203 0.000 1.053 40 V CA 2.621 64.862 62.300 -0.098 0.000 1.027 40 V CB -1.213 30.453 31.823 -0.261 0.000 0.646 40 V HN 0.755 nan 8.190 nan 0.000 0.447 41 H N -0.232 118.797 119.070 -0.069 0.000 2.321 41 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 41 H C 2.414 177.628 175.328 -0.190 0.000 1.087 41 H CA 1.516 57.495 56.048 -0.115 0.000 1.319 41 H CB -0.083 29.611 29.762 -0.112 0.000 1.379 41 H HN 0.174 nan 8.280 nan 0.000 0.501 42 K N 0.680 120.959 120.400 -0.202 0.000 2.032 42 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 42 K C 2.278 178.642 176.600 -0.393 0.000 1.048 42 K CA 0.991 56.937 56.287 -0.569 0.000 0.927 42 K CB -0.557 31.149 32.500 -1.323 0.000 0.712 42 K HN 0.303 nan 8.250 nan 0.000 0.441 43 L N 0.357 121.474 121.223 -0.177 0.000 2.056 43 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 43 L C 2.555 179.418 176.870 -0.012 0.000 1.078 43 L CA 1.168 55.980 54.840 -0.048 0.000 0.749 43 L CB -0.618 41.467 42.059 0.042 0.000 0.901 43 L HN 0.094 nan 8.230 nan 0.000 0.433 44 A N -0.215 122.584 122.820 -0.035 0.000 1.940 44 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 44 A C 2.271 179.855 177.584 0.001 0.000 1.176 44 A CA 1.949 53.980 52.037 -0.010 0.000 0.631 44 A CB -0.515 18.453 19.000 -0.054 0.000 0.814 44 A HN 0.469 nan 8.150 nan 0.000 0.446 45 E N -0.121 120.053 120.200 -0.044 0.000 2.106 45 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 45 E C 1.844 178.432 176.600 -0.019 0.000 0.984 45 E CA 1.336 57.708 56.400 -0.046 0.000 0.806 45 E CB -0.214 29.418 29.700 -0.114 0.000 0.750 45 E HN 0.832 nan 8.360 nan 0.000 0.458 46 I N -4.130 116.432 120.570 -0.014 0.000 3.578 46 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 46 I C 1.235 177.410 176.117 0.097 0.000 1.280 46 I CA 0.967 62.286 61.300 0.031 0.000 1.347 46 I CB 0.510 38.527 38.000 0.029 0.000 1.051 46 I HN 0.185 nan 8.210 nan 0.000 0.460 47 G N 1.259 110.138 108.800 0.131 0.000 2.192 47 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.193 47 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.193 47 G C 0.400 175.493 174.900 0.322 0.000 0.999 47 G CA -0.147 45.077 45.100 0.208 0.000 0.659 47 G HN 0.826 nan 8.290 nan 0.000 0.503 48 A N 0.022 123.051 122.820 0.349 0.000 2.445 48 A HA 0.586 4.906 4.320 -0.000 0.000 0.242 48 A C 0.716 178.529 177.584 0.381 0.000 1.075 48 A CA 0.978 53.304 52.037 0.482 0.000 0.777 48 A CB 0.168 19.468 19.000 0.501 0.000 1.013 48 A HN 1.615 nan 8.150 nan 0.000 0.493 49 Y N 0.622 121.037 120.300 0.191 0.000 2.442 49 Y HA 0.523 5.073 4.550 -0.000 0.000 0.250 49 Y C 0.509 176.464 175.900 0.091 0.000 1.113 49 Y CA -0.306 57.851 58.100 0.094 0.000 1.273 49 Y CB -0.198 38.282 38.460 0.032 0.000 1.138 49 Y HN 0.780 nan 8.280 nan 0.000 0.522 50 G N 0.608 109.283 108.800 -0.208 0.000 2.660 50 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 50 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 50 G C -2.252 172.696 174.900 0.080 0.000 1.432 50 G CA -0.737 44.185 45.100 -0.297 0.000 0.807 50 G HN 0.288 nan 8.290 nan 0.000 0.485 51 I N 0.197 120.840 120.570 0.121 0.000 2.828 51 I HA 0.814 4.984 4.170 -0.000 0.000 0.302 51 I C 0.036 176.355 176.117 0.336 0.000 1.101 51 I CA -0.620 60.847 61.300 0.278 0.000 1.031 51 I CB 2.598 40.777 38.000 0.298 0.000 1.231 51 I HN 0.870 nan 8.210 nan 0.000 0.427 52 T N 2.493 117.279 114.554 0.387 0.000 2.887 52 T HA 0.835 5.185 4.350 -0.000 0.000 0.292 52 T C -0.835 174.238 174.700 0.622 0.000 1.087 52 T CA -0.552 61.776 62.100 0.381 0.000 1.009 52 T CB 1.953 70.949 68.868 0.213 0.000 1.203 52 T HN 0.716 nan 8.240 nan 0.000 0.518 53 F N -1.964 118.226 119.950 0.399 0.000 2.842 53 F HA 0.679 5.206 4.527 -0.000 0.000 0.319 53 F C -1.584 174.350 175.800 0.224 0.000 1.159 53 F CA -1.431 56.866 58.000 0.496 0.000 0.902 53 F CB 0.375 39.523 39.000 0.246 0.000 1.311 53 F HN 0.771 nan 8.300 nan 0.000 0.453 54 H N 1.248 120.547 119.070 0.381 0.000 2.472 54 H HA 0.277 4.833 4.556 -0.000 0.000 0.335 54 H C 0.400 175.905 175.328 0.296 0.000 1.136 54 H CA 0.321 56.433 56.048 0.107 0.000 1.264 54 H CB 1.099 30.875 29.762 0.023 0.000 1.486 54 H HN 0.672 nan 8.280 nan 0.000 0.517 55 D N 1.147 121.713 120.400 0.276 0.000 2.160 55 D HA -0.257 4.383 4.640 -0.000 0.000 0.189 55 D C 0.735 177.203 176.300 0.280 0.000 1.003 55 D CA 1.703 55.877 54.000 0.289 0.000 0.846 55 D CB -0.347 40.547 40.800 0.156 0.000 0.949 55 D HN 0.548 nan 8.370 nan 0.000 0.446 56 D N 0.265 120.801 120.400 0.226 0.000 2.378 56 D HA -0.077 4.563 4.640 -0.000 0.000 0.222 56 D C 1.256 177.666 176.300 0.183 0.000 0.980 56 D CA 0.670 54.781 54.000 0.185 0.000 0.907 56 D CB -0.172 40.721 40.800 0.155 0.000 0.899 56 D HN 0.359 nan 8.370 nan 0.000 0.527 57 D N -0.113 120.446 120.400 0.266 0.000 2.162 57 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 57 D C 2.083 178.465 176.300 0.136 0.000 0.964 57 D CA 0.201 54.366 54.000 0.274 0.000 0.847 57 D CB 0.002 41.088 40.800 0.478 0.000 0.988 57 D HN 0.171 nan 8.370 nan 0.000 0.480 58 L N 0.446 121.698 121.223 0.049 0.000 2.034 58 L HA 0.043 4.383 4.340 -0.000 0.000 0.203 58 L C 0.427 177.245 176.870 -0.087 0.000 1.074 58 L CA 1.000 55.717 54.840 -0.203 0.000 0.748 58 L CB 0.160 41.816 42.059 -0.671 0.000 0.905 58 L HN -0.261 nan 8.230 nan 0.000 0.439 59 V N 1.513 121.421 119.914 -0.010 0.000 2.347 59 V HA 0.354 4.474 4.120 -0.000 0.000 0.280 59 V C -2.221 173.914 176.094 0.069 0.000 1.021 59 V CA -1.711 60.600 62.300 0.018 0.000 0.847 59 V CB 0.788 32.622 31.823 0.017 0.000 0.990 59 V HN 0.161 nan 8.190 nan 0.000 0.444 60 P HA -0.038 nan 4.420 nan 0.000 0.262 60 P C -0.251 177.130 177.300 0.135 0.000 1.182 60 P CA -0.018 63.150 63.100 0.113 0.000 0.761 60 P CB 0.175 31.927 31.700 0.087 0.000 0.795 61 F N 3.465 123.451 119.950 0.060 0.000 2.612 61 F HA 0.228 4.755 4.527 -0.000 0.000 0.389 61 F C 1.395 177.235 175.800 0.068 0.000 1.055 61 F CA 1.513 59.559 58.000 0.076 0.000 1.232 61 F CB -0.358 38.706 39.000 0.106 0.000 1.044 61 F HN 0.655 nan 8.300 nan 0.000 0.560 62 G N 3.783 112.271 108.800 -0.519 0.000 2.289 62 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.280 62 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.280 62 G C -0.211 174.623 174.900 -0.111 0.000 1.089 62 G CA 0.088 44.989 45.100 -0.331 0.000 0.939 62 G HN 0.838 nan 8.290 nan 0.000 0.499 63 S N 0.864 116.507 115.700 -0.095 0.000 2.541 63 S HA 0.519 4.989 4.470 -0.000 0.000 0.283 63 S C 0.525 175.100 174.600 -0.042 0.000 1.196 63 S CA -0.328 57.851 58.200 -0.036 0.000 1.062 63 S CB 1.055 64.248 63.200 -0.012 0.000 1.009 63 S HN 0.596 nan 8.310 nan 0.000 0.502 64 D N 1.536 121.923 120.400 -0.022 0.000 2.360 64 D HA 0.214 4.853 4.640 -0.000 0.000 0.242 64 D C 1.211 177.505 176.300 -0.009 0.000 1.184 64 D CA -0.399 53.590 54.000 -0.018 0.000 0.930 64 D CB 0.901 41.696 40.800 -0.008 0.000 1.161 64 D HN 0.428 nan 8.370 nan 0.000 0.447 65 A N 1.137 123.954 122.820 -0.005 0.000 1.892 65 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 65 A C 2.558 180.147 177.584 0.009 0.000 1.188 65 A CA 3.623 55.663 52.037 0.004 0.000 0.631 65 A CB -1.590 17.414 19.000 0.008 0.000 0.822 65 A HN 0.803 nan 8.150 nan 0.000 0.447 66 Q N -1.137 118.668 119.800 0.008 0.000 2.014 66 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 66 Q C 2.238 178.246 176.000 0.013 0.000 0.993 66 Q CA 2.864 58.673 55.803 0.011 0.000 0.850 66 Q CB -2.064 26.680 28.738 0.010 0.000 0.916 66 Q HN 0.747 nan 8.270 nan 0.000 0.417 67 T N 0.159 114.719 114.554 0.010 0.000 2.652 67 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 67 T C 1.994 176.702 174.700 0.013 0.000 1.039 67 T CA 1.536 63.643 62.100 0.012 0.000 1.153 67 T CB -0.366 68.508 68.868 0.010 0.000 0.863 67 T HN 0.679 nan 8.240 nan 0.000 0.428 68 R N 1.211 121.717 120.500 0.009 0.000 2.112 68 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 68 R C 2.017 178.329 176.300 0.019 0.000 1.137 68 R CA 2.211 58.317 56.100 0.011 0.000 0.944 68 R CB -0.471 29.834 30.300 0.009 0.000 0.857 68 R HN 0.267 nan 8.270 nan 0.000 0.435 69 D N -0.711 119.703 120.400 0.023 0.000 2.123 69 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 69 D C 1.750 178.070 176.300 0.033 0.000 0.992 69 D CA 1.620 55.639 54.000 0.030 0.000 0.833 69 D CB -0.617 40.199 40.800 0.027 0.000 0.954 69 D HN 0.561 nan 8.370 nan 0.000 0.455 70 G N 0.758 109.574 108.800 0.027 0.000 2.421 70 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 70 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 70 G C 1.843 176.765 174.900 0.037 0.000 1.171 70 G CA 0.440 45.558 45.100 0.029 0.000 0.775 70 G HN 0.272 nan 8.290 nan 0.000 0.543 71 I N 0.526 121.114 120.570 0.030 0.000 2.179 71 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 71 I C 2.673 178.823 176.117 0.056 0.000 1.088 71 I CA 0.776 62.094 61.300 0.029 0.000 1.357 71 I CB -0.173 37.824 38.000 -0.006 0.000 1.051 71 I HN 0.153 nan 8.210 nan 0.000 0.409 72 I N 0.668 121.267 120.570 0.049 0.000 2.163 72 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 72 I C 2.778 178.976 176.117 0.135 0.000 1.085 72 I CA 1.458 62.815 61.300 0.095 0.000 1.347 72 I CB -0.545 37.500 38.000 0.074 0.000 1.044 72 I HN 0.188 nan 8.210 nan 0.000 0.408 73 A N 0.858 123.729 122.820 0.085 0.000 1.940 73 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 73 A C 2.428 180.051 177.584 0.065 0.000 1.176 73 A CA 2.019 54.095 52.037 0.065 0.000 0.631 73 A CB -1.426 17.601 19.000 0.045 0.000 0.814 73 A HN 0.484 nan 8.150 nan 0.000 0.446 74 G N -1.606 107.243 108.800 0.081 0.000 2.394 74 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 74 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 74 G C 1.438 176.395 174.900 0.095 0.000 1.165 74 G CA 1.015 46.162 45.100 0.078 0.000 0.784 74 G HN 0.465 nan 8.290 nan 0.000 0.535 75 F N 1.740 121.672 119.950 -0.030 0.000 2.134 75 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 75 F C 2.650 178.422 175.800 -0.046 0.000 1.097 75 F CA 1.657 59.622 58.000 -0.057 0.000 1.264 75 F CB -0.035 38.898 39.000 -0.112 0.000 1.001 75 F HN 0.018 nan 8.300 nan 0.000 0.479 76 K N 0.111 120.490 120.400 -0.034 0.000 2.097 76 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 76 K C 2.156 178.676 176.600 -0.134 0.000 1.049 76 K CA 1.473 57.698 56.287 -0.102 0.000 0.933 76 K CB -0.235 32.266 32.500 0.002 0.000 0.717 76 K HN 0.282 nan 8.250 nan 0.000 0.442 77 K N 0.586 120.939 120.400 -0.079 0.000 2.026 77 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 77 K C 2.240 178.781 176.600 -0.098 0.000 1.048 77 K CA 1.199 57.451 56.287 -0.059 0.000 0.929 77 K CB -0.128 32.366 32.500 -0.011 0.000 0.713 77 K HN 0.117 nan 8.250 nan 0.000 0.439 78 A N 1.360 124.092 122.820 -0.146 0.000 1.902 78 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 78 A C 2.093 179.468 177.584 -0.349 0.000 1.181 78 A CA 1.284 53.180 52.037 -0.235 0.000 0.623 78 A CB -0.625 18.227 19.000 -0.247 0.000 0.818 78 A HN 0.181 nan 8.150 nan 0.000 0.443 79 L N -0.733 120.249 121.223 -0.402 0.000 2.046 79 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 79 L C 2.271 179.017 176.870 -0.206 0.000 1.077 79 L CA 1.443 56.074 54.840 -0.348 0.000 0.747 79 L CB -0.752 41.073 42.059 -0.391 0.000 0.896 79 L HN 0.281 nan 8.230 nan 0.000 0.432 80 D N 0.224 120.526 120.400 -0.162 0.000 2.103 80 D HA -0.229 4.411 4.640 -0.000 0.000 0.190 80 D C 2.124 178.380 176.300 -0.073 0.000 0.997 80 D CA 1.442 55.385 54.000 -0.096 0.000 0.833 80 D CB 0.006 40.765 40.800 -0.069 0.000 0.961 80 D HN 0.266 nan 8.370 nan 0.000 0.447 81 E N -0.769 119.389 120.200 -0.069 0.000 2.058 81 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 81 E C 1.977 178.552 176.600 -0.041 0.000 0.997 81 E CA 2.024 58.408 56.400 -0.027 0.000 0.801 81 E CB 0.063 29.781 29.700 0.030 0.000 0.746 81 E HN 0.396 nan 8.360 nan 0.000 0.450 82 T N -4.295 110.192 114.554 -0.111 0.000 3.054 82 T HA 0.203 4.553 4.350 -0.000 0.000 0.259 82 T C 1.572 176.225 174.700 -0.079 0.000 1.092 82 T CA 0.529 62.564 62.100 -0.108 0.000 1.121 82 T CB 0.552 69.291 68.868 -0.215 0.000 0.912 82 T HN 0.300 nan 8.240 nan 0.000 0.489 83 G N 0.818 109.566 108.800 -0.087 0.000 2.157 83 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.248 83 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.248 83 G C -0.216 174.641 174.900 -0.072 0.000 0.979 83 G CA -0.000 45.064 45.100 -0.060 0.000 0.650 83 G HN 0.553 nan 8.290 nan 0.000 0.529 84 L N 1.137 122.294 121.223 -0.110 0.000 2.418 84 L HA 0.757 5.097 4.340 -0.000 0.000 0.265 84 L C 1.089 177.866 176.870 -0.156 0.000 1.143 84 L CA -0.531 54.233 54.840 -0.126 0.000 0.809 84 L CB 1.125 43.112 42.059 -0.120 0.000 1.124 84 L HN 0.420 nan 8.230 nan 0.000 0.456 85 I N -0.689 119.756 120.570 -0.208 0.000 3.100 85 I HA 0.660 4.830 4.170 -0.000 0.000 0.312 85 I C -0.866 175.174 176.117 -0.129 0.000 1.063 85 I CA -0.988 60.205 61.300 -0.179 0.000 1.031 85 I CB 2.054 39.921 38.000 -0.221 0.000 1.243 85 I HN 0.090 nan 8.210 nan 0.000 0.483 86 V N 3.381 123.269 119.914 -0.043 0.000 2.266 86 V HA 0.294 4.414 4.120 -0.000 0.000 0.271 86 V C -1.811 174.275 176.094 -0.014 0.000 1.032 86 V CA -0.970 61.365 62.300 0.059 0.000 0.806 86 V CB 0.596 32.543 31.823 0.207 0.000 1.052 86 V HN 0.711 nan 8.190 nan 0.000 0.449 87 P HA 0.003 nan 4.420 nan 0.000 0.219 87 P C 0.339 177.613 177.300 -0.043 0.000 1.150 87 P CA 1.031 64.115 63.100 -0.027 0.000 0.814 87 P CB 0.390 32.118 31.700 0.047 0.000 0.787 88 M N -0.066 119.490 119.600 -0.072 0.000 2.520 88 M HA 0.428 4.908 4.480 -0.000 0.000 0.283 88 M C -1.915 174.259 176.300 -0.210 0.000 1.237 88 M CA -1.127 54.066 55.300 -0.178 0.000 0.885 88 M CB 2.475 34.886 32.600 -0.314 0.000 1.727 88 M HN -0.249 nan 8.290 nan 0.000 0.468 89 V N -0.165 119.584 119.914 -0.275 0.000 3.078 89 V HA 0.987 5.107 4.120 -0.000 0.000 0.311 89 V C -0.933 174.976 176.094 -0.309 0.000 1.138 89 V CA -0.327 61.722 62.300 -0.417 0.000 1.007 89 V CB 1.740 33.251 31.823 -0.520 0.000 1.045 89 V HN 1.035 nan 8.190 nan 0.000 0.432 90 T N 0.653 114.995 114.554 -0.352 0.000 2.816 90 T HA 0.728 5.078 4.350 -0.000 0.000 0.299 90 T C -0.782 173.824 174.700 -0.157 0.000 1.230 90 T CA -0.015 61.941 62.100 -0.240 0.000 1.007 90 T CB 2.165 70.838 68.868 -0.324 0.000 1.289 90 T HN 1.148 nan 8.240 nan 0.000 0.508 91 T N 3.114 117.657 114.554 -0.018 0.000 2.863 91 T HA 0.465 4.814 4.350 -0.000 0.000 0.285 91 T C -0.487 174.270 174.700 0.095 0.000 1.009 91 T CA -0.765 61.350 62.100 0.025 0.000 0.989 91 T CB 1.193 70.039 68.868 -0.036 0.000 1.004 91 T HN 0.563 nan 8.240 nan 0.000 0.455 92 N N 2.909 121.607 118.700 -0.004 0.000 2.415 92 N HA 0.178 4.918 4.740 -0.000 0.000 0.246 92 N C -0.319 174.901 175.510 -0.483 0.000 1.078 92 N CA -0.308 52.527 53.050 -0.358 0.000 0.942 92 N CB 0.141 38.294 38.487 -0.556 0.000 1.140 92 N HN 0.580 nan 8.380 nan 0.000 0.501 93 L N 4.418 125.311 121.223 -0.549 0.000 3.141 93 L HA 0.262 4.602 4.340 -0.000 0.000 0.267 93 L C 0.092 176.579 176.870 -0.639 0.000 1.281 93 L CA -0.152 54.065 54.840 -1.039 0.000 1.037 93 L CB -0.305 41.140 42.059 -1.023 0.000 1.407 93 L HN 0.492 nan 8.230 nan 0.000 0.566 94 F N -4.965 114.816 119.950 -0.281 0.000 2.815 94 F HA 0.247 4.774 4.527 -0.000 0.000 0.328 94 F C 1.753 177.577 175.800 0.041 0.000 0.982 94 F CA -0.184 57.739 58.000 -0.128 0.000 1.154 94 F CB -0.274 38.606 39.000 -0.198 0.000 0.980 94 F HN -0.265 nan 8.300 nan 0.000 0.603 95 T N -0.163 114.282 114.554 -0.181 0.000 2.698 95 T HA -0.098 4.252 4.350 -0.000 0.000 0.260 95 T C 0.678 175.361 174.700 -0.029 0.000 1.044 95 T CA 1.296 63.358 62.100 -0.063 0.000 1.149 95 T CB -0.570 68.172 68.868 -0.210 0.000 0.864 95 T HN 0.273 nan 8.240 nan 0.000 0.419 96 H N 2.639 121.635 119.070 -0.122 0.000 3.001 96 H HA 0.022 4.578 4.556 -0.000 0.000 0.334 96 H C -1.811 173.403 175.328 -0.190 0.000 1.034 96 H CA -1.528 54.356 56.048 -0.273 0.000 1.420 96 H CB 1.149 30.609 29.762 -0.502 0.000 1.405 96 H HN -0.017 nan 8.280 nan 0.000 0.593 97 P HA -0.206 nan 4.420 nan 0.000 0.217 97 P C 1.703 178.987 177.300 -0.028 0.000 1.148 97 P CA 0.826 63.840 63.100 -0.143 0.000 0.834 97 P CB 0.189 31.755 31.700 -0.224 0.000 0.783 98 V N -1.471 118.472 119.914 0.049 0.000 2.568 98 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 98 V C 1.318 177.270 176.094 -0.237 0.000 1.072 98 V CA 1.690 63.869 62.300 -0.202 0.000 1.084 98 V CB -1.045 30.503 31.823 -0.457 0.000 0.676 98 V HN -0.040 nan 8.190 nan 0.000 0.469 99 F N 1.121 121.107 119.950 0.060 0.000 2.664 99 F HA 0.200 4.727 4.527 -0.000 0.000 0.301 99 F C 1.974 177.761 175.800 -0.023 0.000 1.126 99 F CA 0.137 58.138 58.000 0.001 0.000 1.373 99 F CB -0.784 38.199 39.000 -0.030 0.000 1.042 99 F HN 0.312 nan 8.300 nan 0.000 0.535 100 K N -0.423 120.039 120.400 0.103 0.000 2.211 100 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 100 K C 0.896 177.517 176.600 0.035 0.000 1.047 100 K CA 2.032 58.350 56.287 0.053 0.000 0.935 100 K CB -0.196 32.314 32.500 0.018 0.000 0.728 100 K HN 0.174 nan 8.250 nan 0.000 0.452 101 D N 0.234 120.660 120.400 0.042 0.000 2.395 101 D HA 0.190 4.830 4.640 -0.000 0.000 0.213 101 D C 0.083 176.386 176.300 0.006 0.000 1.110 101 D CA 0.665 54.677 54.000 0.020 0.000 0.835 101 D CB 0.898 41.712 40.800 0.023 0.000 0.965 101 D HN 0.472 nan 8.370 nan 0.000 0.505 102 G N -1.919 106.895 108.800 0.023 0.000 2.408 102 G HA2 0.235 4.195 3.960 -0.000 0.000 0.682 102 G HA3 0.235 4.195 3.960 -0.000 0.000 0.682 102 G C 0.489 175.420 174.900 0.051 0.000 1.303 102 G CA -0.358 44.715 45.100 -0.045 0.000 0.966 102 G HN 0.277 nan 8.290 nan 0.000 0.560 103 G N -1.217 107.496 108.800 -0.145 0.000 2.571 103 G HA2 0.440 4.400 3.960 -0.000 0.000 0.225 103 G HA3 0.440 4.400 3.960 -0.000 0.000 0.225 103 G C 1.399 176.284 174.900 -0.024 0.000 1.731 103 G CA 1.080 46.087 45.100 -0.154 0.000 0.858 103 G HN 0.540 nan 8.290 nan 0.000 0.611 104 F N 2.134 121.947 119.950 -0.229 0.000 2.250 104 F HA 0.028 4.554 4.527 -0.000 0.000 0.301 104 F C 2.672 178.353 175.800 -0.198 0.000 1.077 104 F CA 1.400 59.258 58.000 -0.237 0.000 1.348 104 F CB -0.777 37.969 39.000 -0.423 0.000 1.040 104 F HN 0.285 nan 8.300 nan 0.000 0.509 105 T N -4.070 110.459 114.554 -0.041 0.000 3.296 105 T HA 0.240 4.590 4.350 -0.000 0.000 0.285 105 T C 0.465 175.160 174.700 -0.007 0.000 1.014 105 T CA -0.195 61.887 62.100 -0.030 0.000 0.920 105 T CB -0.376 68.445 68.868 -0.077 0.000 1.143 105 T HN 0.011 nan 8.240 nan 0.000 0.522 106 S N 1.225 116.939 115.700 0.022 0.000 2.558 106 S HA 0.112 4.582 4.470 -0.000 0.000 0.288 106 S C 1.371 175.991 174.600 0.034 0.000 1.318 106 S CA -0.398 57.825 58.200 0.038 0.000 1.056 106 S CB 0.189 63.439 63.200 0.082 0.000 0.853 106 S HN 0.439 nan 8.310 nan 0.000 0.505 107 N N 2.387 121.103 118.700 0.027 0.000 2.223 107 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 107 N C 0.206 175.732 175.510 0.026 0.000 1.016 107 N CA 0.771 53.836 53.050 0.024 0.000 0.863 107 N CB -0.336 38.163 38.487 0.021 0.000 0.983 107 N HN 0.683 nan 8.380 nan 0.000 0.429 108 D N 0.617 121.034 120.400 0.029 0.000 2.338 108 D HA 0.008 4.648 4.640 -0.000 0.000 0.255 108 D C 1.114 177.439 176.300 0.042 0.000 1.237 108 D CA -0.074 53.943 54.000 0.028 0.000 0.883 108 D CB 0.858 41.669 40.800 0.019 0.000 1.087 108 D HN 0.072 nan 8.370 nan 0.000 0.485 109 R N 2.365 122.887 120.500 0.035 0.000 2.105 109 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 109 R C 2.100 178.434 176.300 0.056 0.000 1.135 109 R CA 1.901 58.026 56.100 0.043 0.000 0.967 109 R CB 0.008 30.326 30.300 0.030 0.000 0.861 109 R HN 0.475 nan 8.270 nan 0.000 0.442 110 S N -0.704 115.023 115.700 0.045 0.000 2.402 110 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 110 S C 1.928 176.585 174.600 0.095 0.000 1.021 110 S CA 1.234 59.464 58.200 0.050 0.000 0.974 110 S CB -0.160 63.047 63.200 0.012 0.000 0.800 110 S HN 0.167 nan 8.310 nan 0.000 0.484 111 V N 2.457 122.428 119.914 0.096 0.000 2.379 111 V HA -0.073 4.047 4.120 -0.000 0.000 0.245 111 V C 2.894 179.139 176.094 0.252 0.000 1.044 111 V CA 1.829 64.231 62.300 0.169 0.000 1.036 111 V CB -0.789 31.104 31.823 0.116 0.000 0.664 111 V HN 0.486 nan 8.190 nan 0.000 0.453 112 R N 0.203 120.810 120.500 0.178 0.000 2.091 112 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 112 R C 2.502 178.914 176.300 0.186 0.000 1.136 112 R CA 1.527 57.736 56.100 0.183 0.000 0.959 112 R CB -0.416 29.956 30.300 0.120 0.000 0.856 112 R HN 0.484 nan 8.270 nan 0.000 0.437 113 R N -0.353 120.239 120.500 0.153 0.000 2.075 113 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 113 R C 2.216 178.620 176.300 0.173 0.000 1.126 113 R CA 1.522 57.700 56.100 0.129 0.000 0.963 113 R CB -0.497 29.862 30.300 0.098 0.000 0.858 113 R HN 0.243 nan 8.270 nan 0.000 0.435 114 Y N 1.503 121.857 120.300 0.091 0.000 2.145 114 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 114 Y C 2.272 178.282 175.900 0.183 0.000 1.145 114 Y CA 1.136 59.297 58.100 0.101 0.000 1.148 114 Y CB -0.568 37.924 38.460 0.053 0.000 0.981 114 Y HN 0.050 nan 8.280 nan 0.000 0.507 115 A N 0.652 123.547 122.820 0.125 0.000 1.908 115 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 115 A C 2.362 179.996 177.584 0.084 0.000 1.181 115 A CA 2.172 54.241 52.037 0.054 0.000 0.627 115 A CB -1.209 17.865 19.000 0.123 0.000 0.818 115 A HN 0.585 nan 8.150 nan 0.000 0.445 116 I N -1.202 119.484 120.570 0.193 0.000 2.179 116 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 116 I C 2.762 178.898 176.117 0.031 0.000 1.088 116 I CA 1.174 62.572 61.300 0.163 0.000 1.357 116 I CB -0.437 37.594 38.000 0.053 0.000 1.051 116 I HN 0.231 nan 8.210 nan 0.000 0.409 117 R N 1.073 121.559 120.500 -0.022 0.000 2.083 117 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 117 R C 2.189 178.434 176.300 -0.092 0.000 1.137 117 R CA 1.399 57.464 56.100 -0.059 0.000 0.951 117 R CB -0.787 29.500 30.300 -0.023 0.000 0.851 117 R HN 0.387 nan 8.270 nan 0.000 0.434 118 K N 0.578 120.865 120.400 -0.189 0.000 2.103 118 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 118 K C 1.955 178.518 176.600 -0.061 0.000 1.048 118 K CA 1.271 57.455 56.287 -0.171 0.000 0.930 118 K CB 0.128 32.453 32.500 -0.293 0.000 0.716 118 K HN -0.029 nan 8.250 nan 0.000 0.444 119 V N 1.477 121.383 119.914 -0.014 0.000 2.379 119 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 119 V C 2.252 178.389 176.094 0.072 0.000 1.044 119 V CA 1.269 63.605 62.300 0.061 0.000 1.036 119 V CB -0.333 31.597 31.823 0.178 0.000 0.664 119 V HN 0.300 nan 8.190 nan 0.000 0.453 120 L N -0.128 121.103 121.223 0.013 0.000 2.013 120 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 120 L C 2.769 179.672 176.870 0.055 0.000 1.073 120 L CA 2.120 56.924 54.840 -0.059 0.000 0.753 120 L CB -0.625 41.259 42.059 -0.291 0.000 0.890 120 L HN 0.265 nan 8.230 nan 0.000 0.432 121 R N -0.161 120.357 120.500 0.030 0.000 2.105 121 R HA -0.256 4.084 4.340 -0.000 0.000 0.239 121 R C 2.332 178.678 176.300 0.076 0.000 1.135 121 R CA 1.888 58.023 56.100 0.059 0.000 0.967 121 R CB -0.081 30.236 30.300 0.027 0.000 0.861 121 R HN 0.260 nan 8.270 nan 0.000 0.442 122 Q N 0.153 119.990 119.800 0.062 0.000 2.172 122 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 122 Q C 1.948 177.969 176.000 0.036 0.000 0.964 122 Q CA 1.544 57.374 55.803 0.044 0.000 0.855 122 Q CB -0.010 28.738 28.738 0.018 0.000 0.918 122 Q HN 0.356 nan 8.270 nan 0.000 0.444 123 M N 0.173 119.834 119.600 0.101 0.000 2.108 123 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 123 M C 1.229 177.516 176.300 -0.022 0.000 1.066 123 M CA 1.660 57.034 55.300 0.123 0.000 1.107 123 M CB -0.251 32.582 32.600 0.387 0.000 1.356 123 M HN 0.181 nan 8.290 nan 0.000 0.406 124 D N 0.537 121.005 120.400 0.114 0.000 2.097 124 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 124 D C 1.874 178.131 176.300 -0.071 0.000 0.989 124 D CA 1.199 55.219 54.000 0.034 0.000 0.827 124 D CB -0.514 40.407 40.800 0.201 0.000 0.966 124 D HN 0.233 nan 8.370 nan 0.000 0.456 125 L N 1.045 122.273 121.223 0.009 0.000 2.083 125 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 125 L C 2.120 178.994 176.870 0.006 0.000 1.083 125 L CA 2.031 56.896 54.840 0.041 0.000 0.752 125 L CB -0.912 41.213 42.059 0.111 0.000 0.899 125 L HN 0.035 nan 8.230 nan 0.000 0.433 126 G N -0.921 107.839 108.800 -0.067 0.000 2.433 126 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 126 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 126 G C 1.623 176.418 174.900 -0.175 0.000 1.186 126 G CA 0.876 45.908 45.100 -0.113 0.000 0.779 126 G HN 0.637 nan 8.290 nan 0.000 0.543 127 A N 0.679 123.284 122.820 -0.358 0.000 1.908 127 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 127 A C 2.172 179.616 177.584 -0.235 0.000 1.181 127 A CA 2.144 53.890 52.037 -0.486 0.000 0.627 127 A CB -0.545 17.691 19.000 -1.273 0.000 0.818 127 A HN 0.491 nan 8.150 nan 0.000 0.445 128 E N -0.427 119.676 120.200 -0.162 0.000 2.153 128 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 128 E C 1.562 178.159 176.600 -0.005 0.000 0.988 128 E CA 0.781 57.152 56.400 -0.049 0.000 0.811 128 E CB -0.126 29.572 29.700 -0.003 0.000 0.746 128 E HN 0.648 nan 8.360 nan 0.000 0.466 129 L N -0.802 120.430 121.223 0.016 0.000 2.591 129 L HA 0.176 4.516 4.340 -0.000 0.000 0.228 129 L C 1.341 178.221 176.870 0.017 0.000 1.133 129 L CA 0.481 55.359 54.840 0.063 0.000 0.880 129 L CB 0.322 42.489 42.059 0.179 0.000 1.033 129 L HN 0.393 nan 8.230 nan 0.000 0.450 130 G N 0.266 109.048 108.800 -0.028 0.000 2.141 130 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 130 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 130 G C 0.422 175.288 174.900 -0.058 0.000 0.982 130 G CA 0.007 45.081 45.100 -0.044 0.000 0.662 130 G HN 0.472 nan 8.290 nan 0.000 0.527 131 A N -0.423 122.355 122.820 -0.069 0.000 2.498 131 A HA 0.633 4.953 4.320 -0.000 0.000 0.239 131 A C 1.189 178.702 177.584 -0.118 0.000 1.068 131 A CA 1.298 53.280 52.037 -0.090 0.000 0.766 131 A CB 0.307 19.239 19.000 -0.113 0.000 1.003 131 A HN 0.473 nan 8.150 nan 0.000 0.497 132 K N 0.093 120.424 120.400 -0.116 0.000 2.348 132 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 132 K C -0.229 176.257 176.600 -0.190 0.000 1.052 132 K CA 0.812 57.016 56.287 -0.137 0.000 1.004 132 K CB 0.600 33.035 32.500 -0.107 0.000 0.873 132 K HN 0.681 nan 8.250 nan 0.000 0.523 133 T N 1.094 115.537 114.554 -0.183 0.000 2.876 133 T HA 0.411 4.761 4.350 -0.000 0.000 0.289 133 T C -1.497 173.062 174.700 -0.235 0.000 1.014 133 T CA -0.699 61.273 62.100 -0.214 0.000 0.986 133 T CB 2.006 70.787 68.868 -0.145 0.000 1.021 133 T HN -0.102 nan 8.240 nan 0.000 0.458 134 L N 3.961 125.034 121.223 -0.251 0.000 2.298 134 L HA 0.666 5.006 4.340 -0.000 0.000 0.284 134 L C -0.829 176.036 176.870 -0.008 0.000 1.013 134 L CA -0.485 54.275 54.840 -0.133 0.000 0.824 134 L CB 0.976 42.985 42.059 -0.083 0.000 1.221 134 L HN 0.457 nan 8.230 nan 0.000 0.418 135 V N 6.505 126.393 119.914 -0.043 0.000 2.509 135 V HA 0.398 4.518 4.120 -0.000 0.000 0.284 135 V C -0.130 176.047 176.094 0.138 0.000 1.047 135 V CA -0.374 61.942 62.300 0.026 0.000 0.952 135 V CB 1.571 33.343 31.823 -0.085 0.000 0.988 135 V HN 0.588 nan 8.190 nan 0.000 0.469 136 L N 4.905 126.272 121.223 0.240 0.000 2.342 136 L HA 0.425 4.765 4.340 -0.000 0.000 0.276 136 L C -1.123 175.938 176.870 0.319 0.000 0.997 136 L CA -0.047 54.963 54.840 0.283 0.000 0.838 136 L CB 1.414 43.716 42.059 0.405 0.000 1.224 136 L HN 0.727 nan 8.230 nan 0.000 0.416 137 W N 3.845 125.189 121.300 0.072 0.000 2.296 137 W HA 0.604 5.264 4.660 -0.000 0.000 0.316 137 W C 0.555 177.062 176.519 -0.021 0.000 1.022 137 W CA -1.370 55.997 57.345 0.037 0.000 1.324 137 W CB 1.654 31.112 29.460 -0.003 0.000 1.227 137 W HN 0.509 nan 8.180 nan 0.000 0.409 138 G N 3.770 112.294 108.800 -0.460 0.000 3.458 138 G HA2 0.271 4.231 3.960 -0.000 0.000 0.256 138 G HA3 0.271 4.231 3.960 -0.000 0.000 0.256 138 G C 1.006 175.329 174.900 -0.963 0.000 0.938 138 G CA 0.054 44.799 45.100 -0.593 0.000 1.890 138 G HN 0.835 nan 8.290 nan 0.000 0.639 139 G N 1.168 108.895 108.800 -1.788 0.000 2.462 139 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 139 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 139 G C 1.659 176.123 174.900 -0.726 0.000 1.121 139 G CA 0.169 44.192 45.100 -1.795 0.000 0.758 139 G HN 0.449 nan 8.290 nan 0.000 0.559 140 R N 0.283 120.468 120.500 -0.525 0.000 2.432 140 R HA 0.135 4.475 4.340 -0.000 0.000 0.260 140 R C -0.360 175.805 176.300 -0.226 0.000 0.935 140 R CA -0.049 55.891 56.100 -0.266 0.000 1.080 140 R CB 0.463 30.677 30.300 -0.143 0.000 1.155 140 R HN 0.250 nan 8.270 nan 0.000 0.531 141 E N 1.443 121.471 120.200 -0.286 0.000 2.070 141 E HA 0.426 4.776 4.350 -0.000 0.000 0.282 141 E C 0.686 177.199 176.600 -0.145 0.000 1.104 141 E CA -0.053 56.220 56.400 -0.212 0.000 0.876 141 E CB 0.993 30.546 29.700 -0.245 0.000 1.055 141 E HN 0.372 nan 8.360 nan 0.000 0.401 142 G N 0.882 109.619 108.800 -0.104 0.000 2.441 142 G HA2 0.541 4.500 3.960 -0.000 0.000 0.222 142 G HA3 0.541 4.500 3.960 -0.000 0.000 0.222 142 G C -1.451 173.406 174.900 -0.071 0.000 1.254 142 G CA 0.027 45.075 45.100 -0.086 0.000 0.959 142 G HN 0.719 nan 8.290 nan 0.000 0.474 143 A N -1.871 120.898 122.820 -0.086 0.000 2.566 143 A HA 0.780 5.100 4.320 -0.000 0.000 0.290 143 A C -0.225 177.253 177.584 -0.177 0.000 1.071 143 A CA 0.526 52.507 52.037 -0.093 0.000 0.658 143 A CB 1.007 19.978 19.000 -0.049 0.000 1.285 143 A HN 0.633 nan 8.150 nan 0.000 0.427 144 E N -0.925 119.087 120.200 -0.312 0.000 2.372 144 E HA 0.270 4.620 4.350 -0.000 0.000 0.201 144 E C -1.104 174.972 176.600 -0.874 0.000 0.938 144 E CA 1.027 57.038 56.400 -0.649 0.000 0.944 144 E CB 0.327 29.467 29.700 -0.935 0.000 0.937 144 E HN 0.515 nan 8.360 nan 0.000 0.495 145 Y N 0.133 120.429 120.300 -0.007 0.000 2.391 145 Y HA 0.278 4.828 4.550 -0.000 0.000 0.341 145 Y C 0.617 176.514 175.900 -0.004 0.000 0.965 145 Y CA -1.340 56.758 58.100 -0.004 0.000 1.067 145 Y CB 1.558 40.016 38.460 -0.003 0.000 1.199 145 Y HN -0.216 nan 8.280 nan 0.000 0.450 146 D N 0.528 120.999 120.400 0.119 0.000 2.149 146 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 146 D C 1.855 178.196 176.300 0.069 0.000 0.990 146 D CA 2.106 56.146 54.000 0.067 0.000 0.839 146 D CB -0.133 40.698 40.800 0.052 0.000 0.948 146 D HN 0.561 nan 8.370 nan 0.000 0.460 147 S N -0.206 115.545 115.700 0.085 0.000 2.561 147 S HA 0.167 4.637 4.470 -0.000 0.000 0.225 147 S C 1.765 176.400 174.600 0.058 0.000 0.977 147 S CA 0.503 58.737 58.200 0.056 0.000 0.926 147 S CB 0.194 63.417 63.200 0.039 0.000 0.769 147 S HN 0.207 nan 8.310 nan 0.000 0.533 148 A N 0.280 123.152 122.820 0.086 0.000 2.218 148 A HA 0.459 4.779 4.320 -0.000 0.000 0.209 148 A C 0.743 178.357 177.584 0.050 0.000 1.168 148 A CA 0.136 52.219 52.037 0.077 0.000 0.804 148 A CB -0.040 19.039 19.000 0.131 0.000 0.834 148 A HN 0.363 nan 8.150 nan 0.000 0.482 149 K N 0.808 121.231 120.400 0.039 0.000 2.565 149 K HA 0.233 4.553 4.320 -0.000 0.000 0.249 149 K C -1.913 174.700 176.600 0.022 0.000 0.958 149 K CA -0.507 55.795 56.287 0.024 0.000 0.806 149 K CB 1.178 33.685 32.500 0.013 0.000 1.194 149 K HN 0.043 nan 8.250 nan 0.000 0.434 150 D N 5.007 125.420 120.400 0.022 0.000 2.365 150 D HA 0.069 4.709 4.640 -0.000 0.000 0.237 150 D C 0.657 176.972 176.300 0.024 0.000 1.190 150 D CA -0.052 53.961 54.000 0.023 0.000 0.867 150 D CB 1.153 41.966 40.800 0.022 0.000 1.050 150 D HN 0.357 nan 8.370 nan 0.000 0.491 151 V N 3.675 123.603 119.914 0.023 0.000 2.343 151 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 151 V C 2.538 178.655 176.094 0.037 0.000 1.051 151 V CA 1.711 64.026 62.300 0.025 0.000 1.036 151 V CB -0.479 31.356 31.823 0.020 0.000 0.654 151 V HN 0.568 nan 8.190 nan 0.000 0.451 152 S N -0.293 115.429 115.700 0.037 0.000 2.356 152 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 152 S C 2.161 176.790 174.600 0.049 0.000 1.032 152 S CA 1.693 59.919 58.200 0.043 0.000 1.005 152 S CB -0.359 62.862 63.200 0.034 0.000 0.867 152 S HN 0.628 nan 8.310 nan 0.000 0.449 153 A N 1.114 123.958 122.820 0.040 0.000 1.933 153 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 153 A C 2.397 180.013 177.584 0.053 0.000 1.175 153 A CA 1.847 53.908 52.037 0.040 0.000 0.628 153 A CB -1.219 17.799 19.000 0.030 0.000 0.814 153 A HN 0.706 nan 8.150 nan 0.000 0.444 154 A N -0.289 122.563 122.820 0.053 0.000 1.930 154 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 154 A C 2.132 179.788 177.584 0.119 0.000 1.175 154 A CA 1.397 53.473 52.037 0.064 0.000 0.627 154 A CB -0.533 18.490 19.000 0.039 0.000 0.815 154 A HN 0.471 nan 8.150 nan 0.000 0.443 155 L N -0.653 120.641 121.223 0.118 0.000 2.093 155 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 155 L C 1.990 178.999 176.870 0.232 0.000 1.085 155 L CA 1.185 56.136 54.840 0.185 0.000 0.755 155 L CB -0.599 41.554 42.059 0.157 0.000 0.904 155 L HN 0.276 nan 8.230 nan 0.000 0.435 156 D N -0.071 120.410 120.400 0.135 0.000 2.117 156 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 156 D C 2.367 178.719 176.300 0.088 0.000 0.987 156 D CA 0.938 54.992 54.000 0.089 0.000 0.829 156 D CB -0.048 40.782 40.800 0.050 0.000 0.961 156 D HN 0.114 nan 8.370 nan 0.000 0.460 157 R N -0.243 120.313 120.500 0.094 0.000 2.148 157 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 157 R C 2.145 178.499 176.300 0.091 0.000 1.088 157 R CA 0.409 56.548 56.100 0.065 0.000 0.985 157 R CB -0.777 29.552 30.300 0.048 0.000 0.880 157 R HN 0.327 nan 8.270 nan 0.000 0.451 158 Y N 1.921 122.243 120.300 0.037 0.000 2.184 158 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 158 Y C 2.589 178.538 175.900 0.082 0.000 1.129 158 Y CA 1.251 59.388 58.100 0.061 0.000 1.144 158 Y CB -0.351 38.116 38.460 0.012 0.000 0.995 158 Y HN -0.046 nan 8.280 nan 0.000 0.513 159 R N 0.538 121.242 120.500 0.341 0.000 2.073 159 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 159 R C 2.333 178.592 176.300 -0.067 0.000 1.134 159 R CA 1.983 58.111 56.100 0.047 0.000 0.952 159 R CB -0.517 29.748 30.300 -0.058 0.000 0.850 159 R HN 0.466 nan 8.270 nan 0.000 0.433 160 E N -0.214 119.965 120.200 -0.036 0.000 2.085 160 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 160 E C 1.728 178.245 176.600 -0.138 0.000 0.994 160 E CA 1.444 57.798 56.400 -0.075 0.000 0.801 160 E CB -0.157 29.514 29.700 -0.048 0.000 0.743 160 E HN 0.520 nan 8.360 nan 0.000 0.453 161 A N 0.950 123.637 122.820 -0.222 0.000 1.897 161 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 161 A C 2.223 179.586 177.584 -0.369 0.000 1.181 161 A CA 0.932 52.706 52.037 -0.440 0.000 0.620 161 A CB -0.499 17.870 19.000 -1.051 0.000 0.821 161 A HN 0.304 nan 8.150 nan 0.000 0.443 162 L N -0.400 120.671 121.223 -0.253 0.000 2.093 162 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 162 L C 2.266 179.059 176.870 -0.129 0.000 1.085 162 L CA 1.048 55.794 54.840 -0.158 0.000 0.755 162 L CB -0.752 41.207 42.059 -0.166 0.000 0.904 162 L HN 0.335 nan 8.230 nan 0.000 0.435 163 N N 0.591 119.194 118.700 -0.161 0.000 2.061 163 N HA -0.230 4.510 4.740 -0.000 0.000 0.193 163 N C 1.872 177.357 175.510 -0.041 0.000 1.030 163 N CA 1.305 54.296 53.050 -0.098 0.000 0.856 163 N CB -0.389 38.031 38.487 -0.112 0.000 1.023 163 N HN 0.285 nan 8.380 nan 0.000 0.424 164 L N 0.701 121.887 121.223 -0.061 0.000 2.017 164 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 164 L C 1.944 178.827 176.870 0.023 0.000 1.073 164 L CA 0.991 55.816 54.840 -0.025 0.000 0.745 164 L CB -0.210 41.814 42.059 -0.057 0.000 0.894 164 L HN 0.127 nan 8.230 nan 0.000 0.432 165 L N -0.285 120.931 121.223 -0.012 0.000 2.083 165 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 165 L C 2.844 179.782 176.870 0.113 0.000 1.083 165 L CA 1.134 56.019 54.840 0.074 0.000 0.752 165 L CB -1.022 41.052 42.059 0.024 0.000 0.899 165 L HN 0.359 nan 8.230 nan 0.000 0.433 166 A N -0.253 122.533 122.820 -0.058 0.000 1.873 166 A HA -0.268 4.052 4.320 -0.000 0.000 0.215 166 A C 2.229 179.889 177.584 0.125 0.000 1.186 166 A CA 1.739 53.784 52.037 0.013 0.000 0.616 166 A CB -0.539 18.494 19.000 0.055 0.000 0.823 166 A HN 0.376 nan 8.150 nan 0.000 0.442 167 Q N -1.038 118.819 119.800 0.095 0.000 2.045 167 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 167 Q C 1.884 177.944 176.000 0.100 0.000 0.991 167 Q CA 2.634 58.486 55.803 0.081 0.000 0.851 167 Q CB -0.775 28.003 28.738 0.067 0.000 0.911 167 Q HN 0.708 nan 8.270 nan 0.000 0.418 168 Y N 0.102 120.408 120.300 0.011 0.000 2.097 168 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 168 Y C 2.635 178.488 175.900 -0.078 0.000 1.152 168 Y CA 2.199 60.288 58.100 -0.017 0.000 1.136 168 Y CB -0.938 37.538 38.460 0.028 0.000 0.975 168 Y HN 0.270 nan 8.280 nan 0.000 0.498 169 S N -0.294 115.438 115.700 0.053 0.000 2.370 169 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 169 S C 1.966 176.473 174.600 -0.155 0.000 1.033 169 S CA 1.621 59.797 58.200 -0.039 0.000 1.011 169 S CB -0.416 62.989 63.200 0.342 0.000 0.852 169 S HN 0.594 nan 8.310 nan 0.000 0.457 170 E N 0.994 121.169 120.200 -0.041 0.000 2.072 170 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 170 E C 1.794 178.320 176.600 -0.123 0.000 0.985 170 E CA 1.210 57.580 56.400 -0.050 0.000 0.801 170 E CB -0.524 29.180 29.700 0.007 0.000 0.750 170 E HN 0.598 nan 8.360 nan 0.000 0.452 171 D N 0.246 120.551 120.400 -0.159 0.000 2.144 171 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 171 D C 1.790 177.916 176.300 -0.289 0.000 0.978 171 D CA 0.671 54.566 54.000 -0.174 0.000 0.833 171 D CB -0.068 40.656 40.800 -0.127 0.000 0.961 171 D HN -0.012 nan 8.370 nan 0.000 0.470 172 R N -0.064 120.114 120.500 -0.537 0.000 2.307 172 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 172 R C 1.059 177.073 176.300 -0.477 0.000 1.000 172 R CA 0.628 56.311 56.100 -0.696 0.000 1.023 172 R CB -0.244 29.147 30.300 -1.515 0.000 0.908 172 R HN 0.199 nan 8.270 nan 0.000 0.473 173 G N 1.208 109.813 108.800 -0.325 0.000 2.246 173 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 173 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 173 G C 0.279 175.180 174.900 0.001 0.000 1.055 173 G CA 0.189 45.212 45.100 -0.128 0.000 0.851 173 G HN 0.262 nan 8.290 nan 0.000 0.500 174 Y N -0.205 120.040 120.300 -0.092 0.000 2.373 174 Y HA 0.232 4.782 4.550 -0.000 0.000 0.293 174 Y C 2.553 178.400 175.900 -0.088 0.000 1.129 174 Y CA 0.786 58.836 58.100 -0.084 0.000 1.226 174 Y CB -0.464 37.948 38.460 -0.081 0.000 1.000 174 Y HN 1.242 nan 8.280 nan 0.000 0.549 175 G N 0.722 109.567 108.800 0.074 0.000 2.249 175 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.273 175 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.273 175 G C 0.018 174.867 174.900 -0.085 0.000 1.036 175 G CA 0.231 45.323 45.100 -0.013 0.000 0.824 175 G HN 0.277 nan 8.290 nan 0.000 0.504 176 L N -0.793 120.354 121.223 -0.127 0.000 2.418 176 L HA 0.580 4.920 4.340 -0.000 0.000 0.265 176 L C 1.258 177.819 176.870 -0.514 0.000 1.143 176 L CA -0.611 54.016 54.840 -0.354 0.000 0.809 176 L CB 0.806 42.583 42.059 -0.470 0.000 1.124 176 L HN 0.157 nan 8.230 nan 0.000 0.456 177 R N 1.049 121.222 120.500 -0.545 0.000 2.732 177 R HA 0.595 4.935 4.340 -0.000 0.000 0.278 177 R C -1.508 174.476 176.300 -0.526 0.000 0.976 177 R CA -0.666 55.203 56.100 -0.385 0.000 0.963 177 R CB 1.719 31.830 30.300 -0.314 0.000 1.150 177 R HN 0.262 nan 8.270 nan 0.000 0.478 178 F N 0.534 120.468 119.950 -0.027 0.000 2.482 178 F HA 0.554 5.081 4.527 -0.000 0.000 0.331 178 F C 0.086 176.018 175.800 0.219 0.000 1.115 178 F CA -0.889 57.122 58.000 0.018 0.000 0.955 178 F CB 2.125 41.023 39.000 -0.169 0.000 1.136 178 F HN 0.440 nan 8.300 nan 0.000 0.452 179 A N 4.470 127.504 122.820 0.356 0.000 2.310 179 A HA 0.730 5.050 4.320 -0.000 0.000 0.304 179 A C -0.861 176.890 177.584 0.279 0.000 1.231 179 A CA -0.601 51.608 52.037 0.287 0.000 0.799 179 A CB 0.250 19.403 19.000 0.254 0.000 1.162 179 A HN 0.548 nan 8.150 nan 0.000 0.486 180 I N 1.774 122.505 120.570 0.268 0.000 2.441 180 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 180 I C 0.645 176.900 176.117 0.231 0.000 1.049 180 I CA -0.021 61.435 61.300 0.259 0.000 1.381 180 I CB 0.953 39.074 38.000 0.202 0.000 1.409 180 I HN 0.819 nan 8.210 nan 0.000 0.523 181 E N 8.686 129.057 120.200 0.285 0.000 2.092 181 E HA 0.424 4.774 4.350 -0.000 0.000 0.271 181 E C -2.488 174.334 176.600 0.369 0.000 0.919 181 E CA -1.772 54.821 56.400 0.322 0.000 0.760 181 E CB 1.354 31.267 29.700 0.355 0.000 1.106 181 E HN 0.295 nan 8.360 nan 0.000 0.408 182 P HA 0.269 nan 4.420 nan 0.000 0.281 182 P C -1.355 176.109 177.300 0.274 0.000 1.249 182 P CA -0.535 62.703 63.100 0.229 0.000 0.810 182 P CB 1.096 32.898 31.700 0.170 0.000 1.008 183 K N 2.386 122.862 120.400 0.127 0.000 2.557 183 K HA 0.275 4.595 4.320 -0.000 0.000 0.257 183 K C -2.332 174.236 176.600 -0.053 0.000 0.933 183 K CA -1.673 54.569 56.287 -0.075 0.000 0.820 183 K CB 2.485 34.847 32.500 -0.230 0.000 1.330 183 K HN 0.103 nan 8.250 nan 0.000 0.432 184 P HA -0.106 nan 4.420 nan 0.000 0.218 184 P C -0.650 176.612 177.300 -0.064 0.000 1.152 184 P CA 1.006 64.069 63.100 -0.061 0.000 0.826 184 P CB 0.158 31.838 31.700 -0.033 0.000 0.790 185 N N -1.400 117.265 118.700 -0.058 0.000 3.116 185 N HA 0.086 4.826 4.740 -0.000 0.000 0.244 185 N C -1.383 174.113 175.510 -0.022 0.000 1.485 185 N CA -0.548 52.477 53.050 -0.042 0.000 0.884 185 N CB 1.321 39.790 38.487 -0.029 0.000 1.415 185 N HN -0.106 nan 8.380 nan 0.000 0.524 186 E N -0.036 120.162 120.200 -0.003 0.000 7.319 186 E HA -0.093 4.257 4.350 -0.000 0.000 0.251 186 E C -2.106 174.538 176.600 0.074 0.000 0.944 186 E CA -0.113 56.307 56.400 0.033 0.000 1.530 186 E CB 0.139 29.873 29.700 0.056 0.000 0.918 186 E HN 0.583 nan 8.360 nan 0.000 0.271 187 P HA -0.038 nan 4.420 nan 0.000 0.231 187 P C 0.112 177.396 177.300 -0.026 0.000 1.168 187 P CA 0.531 63.642 63.100 0.019 0.000 0.779 187 P CB 0.306 32.025 31.700 0.032 0.000 0.844 188 R N -0.010 120.455 120.500 -0.059 0.000 2.531 188 R HA 0.314 4.654 4.340 -0.000 0.000 0.273 188 R C 1.974 178.226 176.300 -0.081 0.000 1.070 188 R CA 0.174 56.224 56.100 -0.083 0.000 1.112 188 R CB -0.841 29.396 30.300 -0.105 0.000 1.049 188 R HN 0.006 nan 8.270 nan 0.000 0.508 189 G N 0.917 109.650 108.800 -0.112 0.000 2.469 189 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 189 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 189 G C -0.060 174.787 174.900 -0.089 0.000 1.150 189 G CA 0.930 45.963 45.100 -0.112 0.000 0.763 189 G HN 0.522 nan 8.290 nan 0.000 0.561 190 D N -0.616 119.727 120.400 -0.096 0.000 2.936 190 D HA 0.412 5.052 4.640 -0.000 0.000 0.238 190 D C -0.693 175.552 176.300 -0.092 0.000 1.248 190 D CA -0.390 53.559 54.000 -0.084 0.000 0.903 190 D CB 2.301 43.054 40.800 -0.078 0.000 1.544 190 D HN 0.033 nan 8.370 nan 0.000 0.543 191 I N 1.798 122.312 120.570 -0.093 0.000 2.488 191 I HA 0.261 4.431 4.170 -0.000 0.000 0.299 191 I C 0.478 176.534 176.117 -0.102 0.000 0.984 191 I CA -0.804 60.434 61.300 -0.103 0.000 1.250 191 I CB 1.473 39.414 38.000 -0.098 0.000 1.389 191 I HN 0.128 nan 8.210 nan 0.000 0.488 192 L N 6.381 127.550 121.223 -0.089 0.000 2.426 192 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 192 L C 0.095 176.906 176.870 -0.099 0.000 1.169 192 L CA -0.486 54.306 54.840 -0.081 0.000 0.836 192 L CB 0.275 42.315 42.059 -0.032 0.000 1.112 192 L HN 0.550 nan 8.230 nan 0.000 0.465 193 L N 2.767 123.906 121.223 -0.139 0.000 3.472 193 L HA -0.150 4.190 4.340 -0.000 0.000 0.596 193 L C -1.725 175.081 176.870 -0.107 0.000 1.310 193 L CA -0.519 54.253 54.840 -0.113 0.000 0.966 193 L CB -1.209 40.754 42.059 -0.162 0.000 1.626 193 L HN 0.567 nan 8.230 nan 0.000 0.865 194 P HA -0.076 nan 4.420 nan 0.000 0.223 194 P C 0.793 178.052 177.300 -0.067 0.000 1.151 194 P CA 1.799 64.779 63.100 -0.200 0.000 0.787 194 P CB 0.215 31.730 31.700 -0.309 0.000 0.788 195 T N -6.057 108.517 114.554 0.033 0.000 2.865 195 T HA 0.678 5.028 4.350 -0.000 0.000 0.294 195 T C 1.175 175.996 174.700 0.202 0.000 1.119 195 T CA -0.179 62.029 62.100 0.180 0.000 1.007 195 T CB 1.433 70.456 68.868 0.257 0.000 1.225 195 T HN -0.115 nan 8.240 nan 0.000 0.515 196 A N 0.772 123.696 122.820 0.172 0.000 1.948 196 A HA 0.130 4.450 4.320 -0.000 0.000 0.220 196 A C 2.300 179.943 177.584 0.100 0.000 1.177 196 A CA 2.424 54.539 52.037 0.129 0.000 0.636 196 A CB -1.731 17.330 19.000 0.101 0.000 0.815 196 A HN 1.239 nan 8.150 nan 0.000 0.449 197 G N -0.927 107.936 108.800 0.106 0.000 2.453 197 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 197 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 197 G C 1.327 176.223 174.900 -0.007 0.000 1.201 197 G CA 1.300 46.414 45.100 0.024 0.000 0.784 197 G HN 0.688 nan 8.290 nan 0.000 0.545 198 H N 0.899 119.978 119.070 0.016 0.000 2.387 198 H HA 0.095 4.651 4.556 -0.000 0.000 0.299 198 H C 2.812 178.150 175.328 0.017 0.000 1.099 198 H CA 1.455 57.509 56.048 0.011 0.000 1.315 198 H CB -0.270 29.491 29.762 -0.001 0.000 1.380 198 H HN 0.418 nan 8.280 nan 0.000 0.513 199 A N 0.568 123.474 122.820 0.142 0.000 1.898 199 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 199 A C 2.361 179.993 177.584 0.079 0.000 1.181 199 A CA 1.441 53.537 52.037 0.097 0.000 0.620 199 A CB -0.632 18.421 19.000 0.088 0.000 0.819 199 A HN 0.348 nan 8.150 nan 0.000 0.442 200 I N -0.204 120.366 120.570 0.000 0.000 2.252 200 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 200 I C 2.969 179.017 176.117 -0.116 0.000 1.102 200 I CA 0.973 62.209 61.300 -0.107 0.000 1.385 200 I CB -0.350 37.503 38.000 -0.245 0.000 1.064 200 I HN 0.339 nan 8.210 nan 0.000 0.414 201 A N 0.864 123.639 122.820 -0.076 0.000 1.883 201 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 201 A C 2.262 179.831 177.584 -0.024 0.000 1.186 201 A CA 1.749 53.751 52.037 -0.059 0.000 0.624 201 A CB -1.059 17.915 19.000 -0.043 0.000 0.822 201 A HN 0.467 nan 8.150 nan 0.000 0.444 202 F N 0.499 120.374 119.950 -0.124 0.000 2.075 202 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 202 F C 2.274 177.953 175.800 -0.202 0.000 1.113 202 F CA 1.996 59.901 58.000 -0.157 0.000 1.218 202 F CB -0.589 38.301 39.000 -0.183 0.000 0.984 202 F HN 0.019 nan 8.300 nan 0.000 0.472 203 V N 0.641 120.364 119.914 -0.318 0.000 2.469 203 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 203 V C 2.251 178.128 176.094 -0.361 0.000 1.064 203 V CA 2.383 64.448 62.300 -0.393 0.000 1.066 203 V CB -0.665 31.087 31.823 -0.119 0.000 0.667 203 V HN 0.480 nan 8.190 nan 0.000 0.461 204 Q N -0.874 118.771 119.800 -0.258 0.000 2.364 204 Q HA -0.144 4.196 4.340 -0.000 0.000 0.207 204 Q C 1.731 177.595 176.000 -0.226 0.000 0.970 204 Q CA 0.924 56.615 55.803 -0.187 0.000 0.888 204 Q CB -0.002 28.657 28.738 -0.132 0.000 0.951 204 Q HN 0.605 nan 8.270 nan 0.000 0.469 205 E N -0.019 119.976 120.200 -0.342 0.000 2.474 205 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 205 E C 0.295 176.658 176.600 -0.395 0.000 1.039 205 E CA 0.096 56.300 56.400 -0.326 0.000 0.881 205 E CB 0.398 29.904 29.700 -0.323 0.000 0.970 205 E HN 0.354 nan 8.360 nan 0.000 0.486 206 L N 0.772 121.699 121.223 -0.494 0.000 2.475 206 L HA 0.116 4.456 4.340 -0.000 0.000 0.253 206 L C 1.952 178.661 176.870 -0.268 0.000 1.198 206 L CA -0.083 54.458 54.840 -0.499 0.000 0.814 206 L CB 0.534 42.105 42.059 -0.814 0.000 1.134 206 L HN -0.021 nan 8.230 nan 0.000 0.478 207 E N 0.518 120.594 120.200 -0.207 0.000 2.106 207 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 207 E C 0.354 176.944 176.600 -0.017 0.000 0.984 207 E CA 1.021 57.367 56.400 -0.091 0.000 0.806 207 E CB 0.336 29.994 29.700 -0.069 0.000 0.750 207 E HN 0.432 nan 8.360 nan 0.000 0.458 208 R N 0.379 120.914 120.500 0.059 0.000 2.748 208 R HA 0.181 4.521 4.340 -0.000 0.000 0.283 208 R C -2.057 174.412 176.300 0.280 0.000 1.507 208 R CA -1.265 54.926 56.100 0.152 0.000 1.666 208 R CB 1.195 31.604 30.300 0.182 0.000 1.237 208 R HN 0.147 nan 8.270 nan 0.000 0.633 209 P HA -0.258 nan 4.420 nan 0.000 0.217 209 P C 0.871 178.327 177.300 0.259 0.000 1.148 209 P CA 1.365 64.565 63.100 0.166 0.000 0.828 209 P CB 0.393 32.098 31.700 0.008 0.000 0.783 210 E N 0.690 121.015 120.200 0.208 0.000 2.333 210 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 210 E C 1.912 178.687 176.600 0.292 0.000 1.007 210 E CA 0.851 57.380 56.400 0.215 0.000 0.845 210 E CB -1.317 28.463 29.700 0.133 0.000 0.766 210 E HN 0.346 nan 8.360 nan 0.000 0.507 211 L N -0.529 120.869 121.223 0.292 0.000 2.509 211 L HA 0.202 4.542 4.340 -0.000 0.000 0.222 211 L C 0.294 177.268 176.870 0.174 0.000 1.123 211 L CA 0.085 55.031 54.840 0.177 0.000 0.856 211 L CB -0.062 42.010 42.059 0.021 0.000 0.985 211 L HN -0.088 nan 8.230 nan 0.000 0.456 212 F N -0.511 119.668 119.950 0.382 0.000 2.480 212 F HA 0.666 5.193 4.527 -0.000 0.000 0.329 212 F C 0.738 176.302 175.800 -0.393 0.000 1.091 212 F CA -0.693 57.413 58.000 0.177 0.000 0.972 212 F CB 1.642 40.667 39.000 0.042 0.000 1.150 212 F HN -0.219 nan 8.300 nan 0.000 0.467 213 G N 1.415 109.859 108.800 -0.594 0.000 2.911 213 G HA2 0.746 4.706 3.960 -0.000 0.000 0.299 213 G HA3 0.746 4.706 3.960 -0.000 0.000 0.299 213 G C -1.527 173.196 174.900 -0.295 0.000 1.283 213 G CA -0.855 43.580 45.100 -1.108 0.000 0.805 213 G HN 0.772 nan 8.290 nan 0.000 0.548 214 I N -2.748 117.705 120.570 -0.194 0.000 3.002 214 I HA 0.796 4.966 4.170 -0.000 0.000 0.310 214 I C -1.387 174.807 176.117 0.128 0.000 1.087 214 I CA -1.236 60.083 61.300 0.033 0.000 1.017 214 I CB 2.702 40.727 38.000 0.041 0.000 1.226 214 I HN 0.368 nan 8.210 nan 0.000 0.443 215 N N 3.979 122.784 118.700 0.175 0.000 2.762 215 N HA 0.481 5.221 4.740 -0.000 0.000 0.252 215 N C -2.840 172.789 175.510 0.197 0.000 1.269 215 N CA -1.895 51.288 53.050 0.221 0.000 0.799 215 N CB 1.262 39.896 38.487 0.246 0.000 1.173 215 N HN 0.413 nan 8.380 nan 0.000 0.516 216 P HA 0.162 nan 4.420 nan 0.000 0.278 216 P C -0.829 176.603 177.300 0.219 0.000 1.238 216 P CA -0.049 63.191 63.100 0.235 0.000 0.794 216 P CB 1.334 33.176 31.700 0.236 0.000 0.955 217 E N 0.777 121.015 120.200 0.062 0.000 2.187 217 E HA 0.236 4.586 4.350 -0.000 0.000 0.268 217 E C 0.563 176.842 176.600 -0.534 0.000 0.896 217 E CA -0.529 55.703 56.400 -0.281 0.000 0.766 217 E CB 1.078 30.328 29.700 -0.751 0.000 1.142 217 E HN 0.265 nan 8.360 nan 0.000 0.408 218 T N 2.762 116.736 114.554 -0.966 0.000 2.624 218 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 218 T C 1.570 175.865 174.700 -0.676 0.000 1.041 218 T CA 1.641 62.841 62.100 -1.500 0.000 1.159 218 T CB -0.398 67.958 68.868 -0.852 0.000 0.863 218 T HN 0.728 nan 8.240 nan 0.000 0.434 219 G N 0.437 108.996 108.800 -0.401 0.000 2.432 219 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 219 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 219 G C 1.202 176.093 174.900 -0.016 0.000 1.135 219 G CA 0.744 45.729 45.100 -0.191 0.000 0.767 219 G HN 0.659 nan 8.290 nan 0.000 0.550 220 H N 0.164 119.160 119.070 -0.122 0.000 2.321 220 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 220 H C 2.522 177.856 175.328 0.008 0.000 1.087 220 H CA 0.974 56.999 56.048 -0.039 0.000 1.319 220 H CB 0.282 30.045 29.762 0.002 0.000 1.379 220 H HN 0.249 nan 8.280 nan 0.000 0.501 221 E N 1.047 121.350 120.200 0.172 0.000 2.150 221 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 221 E C 2.096 178.761 176.600 0.108 0.000 0.985 221 E CA 0.760 57.269 56.400 0.182 0.000 0.814 221 E CB -0.123 29.778 29.700 0.335 0.000 0.752 221 E HN 0.646 nan 8.360 nan 0.000 0.466 222 Q N -0.121 119.707 119.800 0.047 0.000 2.297 222 Q HA 0.051 4.391 4.340 -0.000 0.000 0.204 222 Q C 2.099 178.105 176.000 0.009 0.000 0.962 222 Q CA 0.658 56.469 55.803 0.013 0.000 0.879 222 Q CB -0.128 28.583 28.738 -0.045 0.000 0.947 222 Q HN 0.265 nan 8.270 nan 0.000 0.462 223 M N -0.345 119.265 119.600 0.016 0.000 2.358 223 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 223 M C 1.305 177.616 176.300 0.018 0.000 1.064 223 M CA 1.033 56.338 55.300 0.008 0.000 1.093 223 M CB 0.284 32.889 32.600 0.009 0.000 1.401 223 M HN -0.055 nan 8.290 nan 0.000 0.440 224 S N -0.325 115.395 115.700 0.033 0.000 2.554 224 S HA 0.110 4.580 4.470 -0.000 0.000 0.226 224 S C 0.448 175.071 174.600 0.038 0.000 0.980 224 S CA -0.151 58.070 58.200 0.035 0.000 0.939 224 S CB 0.026 63.254 63.200 0.046 0.000 0.832 224 S HN 0.542 nan 8.310 nan 0.000 0.486 225 N N 1.057 119.779 118.700 0.036 0.000 2.776 225 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 225 N C -0.574 174.963 175.510 0.045 0.000 1.112 225 N CA 0.400 53.470 53.050 0.034 0.000 0.733 225 N CB -1.936 36.567 38.487 0.027 0.000 1.097 225 N HN 0.412 nan 8.380 nan 0.000 0.558 226 L N -0.179 121.082 121.223 0.063 0.000 2.439 226 L HA 0.323 4.663 4.340 -0.000 0.000 0.259 226 L C 1.153 178.077 176.870 0.090 0.000 1.129 226 L CA -0.757 54.127 54.840 0.073 0.000 0.803 226 L CB 0.498 42.612 42.059 0.091 0.000 1.161 226 L HN 0.157 nan 8.230 nan 0.000 0.462 227 N N 0.871 119.615 118.700 0.073 0.000 2.402 227 N HA -0.019 4.721 4.740 -0.000 0.000 0.252 227 N C 0.479 176.057 175.510 0.114 0.000 1.118 227 N CA 0.085 53.180 53.050 0.074 0.000 0.945 227 N CB 0.508 39.009 38.487 0.022 0.000 1.147 227 N HN 0.498 nan 8.380 nan 0.000 0.495 228 F N 3.761 123.715 119.950 0.006 0.000 2.046 228 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 228 F C 2.080 177.883 175.800 0.005 0.000 1.123 228 F CA 1.653 59.661 58.000 0.013 0.000 1.199 228 F CB -0.676 38.338 39.000 0.023 0.000 0.972 228 F HN 0.430 nan 8.300 nan 0.000 0.474 229 T N 0.426 114.965 114.554 -0.026 0.000 2.653 229 T HA -0.308 4.042 4.350 -0.000 0.000 0.268 229 T C 1.882 176.480 174.700 -0.171 0.000 1.035 229 T CA 2.039 64.056 62.100 -0.138 0.000 1.154 229 T CB -0.485 68.359 68.868 -0.040 0.000 0.862 229 T HN 0.431 nan 8.240 nan 0.000 0.441 230 Q N 0.093 119.828 119.800 -0.109 0.000 2.124 230 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 230 Q C 2.795 178.728 176.000 -0.112 0.000 0.977 230 Q CA 1.320 57.063 55.803 -0.100 0.000 0.850 230 Q CB -0.430 28.265 28.738 -0.073 0.000 0.901 230 Q HN 0.630 nan 8.270 nan 0.000 0.429 231 G N 0.912 109.634 108.800 -0.130 0.000 2.408 231 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.217 231 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.217 231 G C 1.380 176.178 174.900 -0.169 0.000 1.150 231 G CA 0.326 45.360 45.100 -0.111 0.000 0.776 231 G HN 0.149 nan 8.290 nan 0.000 0.542 232 I N 1.873 122.239 120.570 -0.339 0.000 2.315 232 I HA -0.043 4.127 4.170 -0.000 0.000 0.248 232 I C 3.201 179.226 176.117 -0.153 0.000 1.117 232 I CA 0.946 62.048 61.300 -0.329 0.000 1.404 232 I CB -1.248 36.430 38.000 -0.537 0.000 1.071 232 I HN 0.245 nan 8.210 nan 0.000 0.419 233 A N 0.213 122.955 122.820 -0.130 0.000 1.933 233 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 233 A C 2.360 179.947 177.584 0.004 0.000 1.175 233 A CA 1.945 53.946 52.037 -0.060 0.000 0.628 233 A CB -0.714 18.238 19.000 -0.080 0.000 0.814 233 A HN 0.541 nan 8.150 nan 0.000 0.444 234 Q N -0.631 119.169 119.800 -0.000 0.000 2.079 234 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 234 Q C 2.168 178.316 176.000 0.246 0.000 0.974 234 Q CA 1.467 57.324 55.803 0.090 0.000 0.840 234 Q CB -0.365 28.417 28.738 0.073 0.000 0.898 234 Q HN 0.578 nan 8.270 nan 0.000 0.430 235 A N 0.851 123.763 122.820 0.153 0.000 1.908 235 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 235 A C 2.046 179.734 177.584 0.173 0.000 1.181 235 A CA 1.341 53.478 52.037 0.167 0.000 0.627 235 A CB -0.771 18.255 19.000 0.044 0.000 0.818 235 A HN 0.470 nan 8.150 nan 0.000 0.445 236 L N -2.714 118.582 121.223 0.121 0.000 2.083 236 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 236 L C 2.467 179.430 176.870 0.153 0.000 1.083 236 L CA 1.435 56.349 54.840 0.124 0.000 0.752 236 L CB -0.436 41.675 42.059 0.087 0.000 0.899 236 L HN 0.756 nan 8.230 nan 0.000 0.433 237 W N 0.711 121.987 121.300 -0.039 0.000 2.358 237 W HA -0.224 4.436 4.660 -0.000 0.000 0.303 237 W C 2.423 178.865 176.519 -0.130 0.000 1.208 237 W CA 1.856 59.134 57.345 -0.112 0.000 1.274 237 W CB -0.298 29.046 29.460 -0.193 0.000 1.138 237 W HN 0.186 nan 8.180 nan 0.000 0.515 238 H N -0.149 118.971 119.070 0.084 0.000 2.529 238 H HA 0.060 4.616 4.556 -0.000 0.000 0.277 238 H C 0.804 176.096 175.328 -0.061 0.000 0.999 238 H CA 1.480 57.481 56.048 -0.079 0.000 1.256 238 H CB -0.082 29.700 29.762 0.033 0.000 1.402 238 H HN -0.071 nan 8.280 nan 0.000 0.566 239 K N -0.096 120.369 120.400 0.109 0.000 3.167 239 K HA -0.167 4.153 4.320 -0.000 0.000 0.272 239 K C -0.117 176.612 176.600 0.215 0.000 1.137 239 K CA 0.270 56.641 56.287 0.140 0.000 0.800 239 K CB -0.605 31.952 32.500 0.095 0.000 1.253 239 K HN 0.148 nan 8.250 nan 0.000 0.497 240 K N 0.343 120.828 120.400 0.142 0.000 2.414 240 K HA 0.156 4.476 4.320 -0.000 0.000 0.204 240 K C 0.055 176.650 176.600 -0.008 0.000 1.026 240 K CA -0.265 55.986 56.287 -0.060 0.000 1.108 240 K CB 0.399 32.826 32.500 -0.121 0.000 0.855 240 K HN 0.148 nan 8.250 nan 0.000 0.517 241 L N 2.040 123.387 121.223 0.207 0.000 2.404 241 L HA 0.186 4.526 4.340 -0.000 0.000 0.277 241 L C 0.318 177.488 176.870 0.500 0.000 1.184 241 L CA 0.103 55.068 54.840 0.209 0.000 1.013 241 L CB -0.324 41.771 42.059 0.059 0.000 1.318 241 L HN -0.074 nan 8.230 nan 0.000 0.435 242 F N 2.241 122.294 119.950 0.172 0.000 2.512 242 F HA 0.167 4.694 4.527 -0.000 0.000 0.296 242 F C 1.222 177.204 175.800 0.303 0.000 1.110 242 F CA 0.143 58.264 58.000 0.201 0.000 1.446 242 F CB -0.464 38.623 39.000 0.144 0.000 1.092 242 F HN 0.525 nan 8.300 nan 0.000 0.554 243 H N -1.820 117.445 119.070 0.326 0.000 2.987 243 H HA 0.422 4.978 4.556 -0.000 0.000 0.316 243 H C -1.555 173.826 175.328 0.087 0.000 1.380 243 H CA -0.735 55.451 56.048 0.230 0.000 1.160 243 H CB 1.832 31.687 29.762 0.155 0.000 1.865 243 H HN -0.068 nan 8.280 nan 0.000 0.521 244 I N 2.117 122.553 120.570 -0.223 0.000 2.722 244 I HA 0.195 4.365 4.170 -0.000 0.000 0.295 244 I C -1.428 174.645 176.117 -0.073 0.000 1.161 244 I CA -0.619 60.612 61.300 -0.116 0.000 1.032 244 I CB 2.064 39.884 38.000 -0.300 0.000 1.244 244 I HN 0.442 nan 8.210 nan 0.000 0.421 245 D N 7.631 128.056 120.400 0.042 0.000 2.344 245 D HA 0.490 5.130 4.640 -0.000 0.000 0.239 245 D C -0.807 175.431 176.300 -0.104 0.000 1.064 245 D CA 0.045 54.064 54.000 0.032 0.000 0.829 245 D CB 1.948 42.788 40.800 0.067 0.000 1.129 245 D HN 0.317 nan 8.370 nan 0.000 0.506 246 L N 3.508 124.624 121.223 -0.178 0.000 2.295 246 L HA 0.514 4.854 4.340 -0.000 0.000 0.285 246 L C 0.382 177.300 176.870 0.081 0.000 1.035 246 L CA -0.665 54.092 54.840 -0.139 0.000 0.806 246 L CB 0.927 42.710 42.059 -0.460 0.000 1.214 246 L HN 0.427 nan 8.230 nan 0.000 0.426 247 N N 1.591 120.383 118.700 0.153 0.000 3.387 247 N HA 0.515 5.255 4.740 -0.000 0.000 0.294 247 N C -1.070 174.461 175.510 0.036 0.000 1.519 247 N CA -0.539 52.580 53.050 0.116 0.000 0.875 247 N CB 1.226 39.735 38.487 0.036 0.000 1.657 247 N HN 0.491 nan 8.380 nan 0.000 0.527 248 G N -1.470 107.289 108.800 -0.068 0.000 2.519 248 G HA2 0.598 4.558 3.960 -0.000 0.000 0.307 248 G HA3 0.598 4.558 3.960 -0.000 0.000 0.307 248 G C -1.618 173.146 174.900 -0.227 0.000 1.266 248 G CA -0.288 44.708 45.100 -0.172 0.000 0.970 248 G HN 0.725 nan 8.290 nan 0.000 0.481 249 Q N -0.662 118.947 119.800 -0.319 0.000 2.472 249 Q HA 0.380 4.720 4.340 -0.000 0.000 0.281 249 Q C -1.640 174.116 176.000 -0.406 0.000 0.997 249 Q CA -0.732 54.883 55.803 -0.314 0.000 0.828 249 Q CB 1.433 30.047 28.738 -0.206 0.000 1.443 249 Q HN 0.598 nan 8.270 nan 0.000 0.390 250 H N 2.545 121.542 119.070 -0.123 0.000 2.410 250 H HA 0.479 5.035 4.556 -0.000 0.000 0.232 250 H C 0.558 175.836 175.328 -0.083 0.000 1.535 250 H CA 0.495 56.489 56.048 -0.091 0.000 1.310 250 H CB 0.482 30.196 29.762 -0.080 0.000 1.518 250 H HN 0.934 nan 8.280 nan 0.000 0.545 251 G N 3.290 112.096 108.800 0.010 0.000 2.601 251 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 251 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 251 G C -2.282 172.611 174.900 -0.012 0.000 1.289 251 G CA -0.977 44.126 45.100 0.005 0.000 0.920 251 G HN 0.356 nan 8.290 nan 0.000 0.571 252 P HA 0.283 nan 4.420 nan 0.000 0.267 252 P C -0.068 177.240 177.300 0.014 0.000 1.328 252 P CA 0.856 63.961 63.100 0.008 0.000 0.990 252 P CB -0.177 31.534 31.700 0.019 0.000 1.168 253 K N 1.950 122.347 120.400 -0.005 0.000 2.544 253 K HA 0.471 4.791 4.320 -0.000 0.000 0.282 253 K C -0.287 176.325 176.600 0.020 0.000 1.020 253 K CA -1.102 55.207 56.287 0.038 0.000 0.830 253 K CB 0.249 32.765 32.500 0.026 0.000 1.521 253 K HN 0.057 nan 8.250 nan 0.000 0.376 254 F N 0.682 120.656 119.950 0.040 0.000 2.586 254 F HA 0.174 4.701 4.527 -0.000 0.000 0.344 254 F C 0.328 176.144 175.800 0.027 0.000 1.188 254 F CA -0.502 57.522 58.000 0.040 0.000 1.359 254 F CB -0.049 38.989 39.000 0.064 0.000 1.129 254 F HN 0.555 nan 8.300 nan 0.000 0.609 255 D N 2.114 122.503 120.400 -0.018 0.000 2.368 255 D HA 0.016 4.656 4.640 -0.000 0.000 0.268 255 D C 0.564 176.748 176.300 -0.195 0.000 1.298 255 D CA 0.377 54.321 54.000 -0.094 0.000 0.938 255 D CB 0.706 41.511 40.800 0.009 0.000 1.101 255 D HN 0.694 nan 8.370 nan 0.000 0.509 256 Q N 2.103 121.694 119.800 -0.348 0.000 2.212 256 Q HA -0.022 4.318 4.340 -0.000 0.000 0.199 256 Q C -0.088 175.828 176.000 -0.139 0.000 0.950 256 Q CA 0.326 55.959 55.803 -0.283 0.000 0.863 256 Q CB 0.319 28.863 28.738 -0.323 0.000 0.944 256 Q HN 0.545 nan 8.270 nan 0.000 0.465 257 D N 0.723 121.040 120.400 -0.137 0.000 2.699 257 D HA -0.158 4.482 4.640 -0.000 0.000 0.239 257 D C -0.708 175.579 176.300 -0.022 0.000 1.136 257 D CA 0.692 54.631 54.000 -0.102 0.000 0.668 257 D CB -1.335 39.349 40.800 -0.194 0.000 1.060 257 D HN 0.243 nan 8.370 nan 0.000 0.429 258 L N -0.819 120.392 121.223 -0.020 0.000 2.479 258 L HA 0.332 4.672 4.340 -0.000 0.000 0.249 258 L C 1.408 178.289 176.870 0.017 0.000 1.178 258 L CA -0.964 53.893 54.840 0.030 0.000 0.811 258 L CB 0.424 42.481 42.059 -0.004 0.000 1.187 258 L HN -0.203 nan 8.230 nan 0.000 0.480 259 V N 0.784 120.620 119.914 -0.131 0.000 2.901 259 V HA -0.162 3.958 4.120 -0.000 0.000 0.307 259 V C 0.219 176.122 176.094 -0.319 0.000 1.084 259 V CA 0.057 62.086 62.300 -0.451 0.000 1.184 259 V CB 0.224 31.485 31.823 -0.937 0.000 0.941 259 V HN 0.393 nan 8.190 nan 0.000 0.493 260 F N 3.892 123.628 119.950 -0.356 0.000 2.608 260 F HA 0.445 4.972 4.527 -0.000 0.000 0.380 260 F C 1.234 176.959 175.800 -0.125 0.000 1.083 260 F CA 0.816 58.728 58.000 -0.146 0.000 1.266 260 F CB 0.126 39.150 39.000 0.040 0.000 1.076 260 F HN 0.806 nan 8.300 nan 0.000 0.574 261 G N 4.367 112.698 108.800 -0.781 0.000 2.176 261 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 261 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 261 G C 0.852 175.675 174.900 -0.128 0.000 0.979 261 G CA 0.421 45.177 45.100 -0.574 0.000 0.641 261 G HN 0.872 nan 8.290 nan 0.000 0.530 262 H N -0.060 118.857 119.070 -0.254 0.000 2.539 262 H HA 0.308 4.864 4.556 -0.000 0.000 0.269 262 H C 2.235 177.439 175.328 -0.206 0.000 0.980 262 H CA 0.274 56.228 56.048 -0.157 0.000 1.152 262 H CB 0.641 30.349 29.762 -0.090 0.000 1.407 262 H HN 0.454 nan 8.280 nan 0.000 0.564 263 G N 0.270 108.931 108.800 -0.232 0.000 2.606 263 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.213 263 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.213 263 G C -0.109 174.625 174.900 -0.276 0.000 2.020 263 G CA -0.133 44.632 45.100 -0.559 0.000 0.814 263 G HN 0.127 nan 8.290 nan 0.000 0.685 264 D N 0.867 121.143 120.400 -0.208 0.000 2.441 264 D HA 0.203 4.843 4.640 -0.000 0.000 0.221 264 D C 1.330 177.565 176.300 -0.109 0.000 1.156 264 D CA -0.567 53.374 54.000 -0.098 0.000 0.896 264 D CB 1.243 42.005 40.800 -0.063 0.000 1.028 264 D HN -0.006 nan 8.370 nan 0.000 0.509 265 L N 4.790 125.958 121.223 -0.091 0.000 2.046 265 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 265 L C 1.963 178.804 176.870 -0.048 0.000 1.077 265 L CA 1.593 56.372 54.840 -0.103 0.000 0.747 265 L CB -0.382 41.621 42.059 -0.093 0.000 0.896 265 L HN 0.509 nan 8.230 nan 0.000 0.432 266 L N -0.472 120.741 121.223 -0.018 0.000 2.046 266 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 266 L C 2.410 179.325 176.870 0.075 0.000 1.077 266 L CA 1.727 56.590 54.840 0.038 0.000 0.747 266 L CB -0.700 41.368 42.059 0.016 0.000 0.896 266 L HN 0.488 nan 8.230 nan 0.000 0.432 267 N N -0.072 118.650 118.700 0.036 0.000 2.396 267 N HA -0.104 4.636 4.740 -0.000 0.000 0.180 267 N C 1.745 177.304 175.510 0.081 0.000 1.028 267 N CA 0.967 54.052 53.050 0.059 0.000 0.893 267 N CB 0.300 38.829 38.487 0.070 0.000 0.967 267 N HN 0.292 nan 8.380 nan 0.000 0.440 268 A N 0.279 123.104 122.820 0.008 0.000 1.968 268 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 268 A C 1.846 179.484 177.584 0.090 0.000 1.169 268 A CA 0.508 52.517 52.037 -0.047 0.000 0.638 268 A CB -0.687 17.994 19.000 -0.532 0.000 0.812 268 A HN 0.386 nan 8.150 nan 0.000 0.446 269 F N 2.110 122.011 119.950 -0.081 0.000 2.084 269 F HA -0.170 4.357 4.527 -0.000 0.000 0.296 269 F C 2.753 178.519 175.800 -0.056 0.000 1.111 269 F CA 1.961 59.913 58.000 -0.080 0.000 1.224 269 F CB -0.661 38.269 39.000 -0.115 0.000 0.991 269 F HN 0.299 nan 8.300 nan 0.000 0.471 270 S N 0.416 115.993 115.700 -0.205 0.000 2.399 270 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 270 S C 2.033 176.542 174.600 -0.151 0.000 1.022 270 S CA 1.215 59.254 58.200 -0.268 0.000 0.983 270 S CB -1.169 61.954 63.200 -0.129 0.000 0.803 270 S HN 0.448 nan 8.310 nan 0.000 0.480 271 L N 1.817 123.026 121.223 -0.023 0.000 2.027 271 L HA 0.072 4.412 4.340 -0.000 0.000 0.206 271 L C 2.478 179.349 176.870 0.003 0.000 1.074 271 L CA 1.511 56.379 54.840 0.046 0.000 0.745 271 L CB -0.721 41.490 42.059 0.253 0.000 0.898 271 L HN 0.212 nan 8.230 nan 0.000 0.433 272 V N 0.159 120.060 119.914 -0.021 0.000 2.343 272 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 272 V C 2.371 178.392 176.094 -0.122 0.000 1.051 272 V CA 1.943 64.164 62.300 -0.131 0.000 1.036 272 V CB -0.877 30.794 31.823 -0.253 0.000 0.654 272 V HN 0.592 nan 8.190 nan 0.000 0.451 273 D N 0.036 120.308 120.400 -0.213 0.000 2.104 273 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 273 D C 1.997 178.245 176.300 -0.086 0.000 0.994 273 D CA 1.599 55.482 54.000 -0.195 0.000 0.830 273 D CB -0.186 40.397 40.800 -0.361 0.000 0.959 273 D HN 0.310 nan 8.370 nan 0.000 0.452 274 L N 0.052 121.227 121.223 -0.080 0.000 2.017 274 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 274 L C 2.305 179.176 176.870 0.000 0.000 1.073 274 L CA 1.452 56.268 54.840 -0.040 0.000 0.745 274 L CB -0.418 41.606 42.059 -0.058 0.000 0.894 274 L HN 0.159 nan 8.230 nan 0.000 0.432 275 L N -0.884 120.353 121.223 0.023 0.000 2.093 275 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 275 L C 2.432 179.365 176.870 0.104 0.000 1.085 275 L CA 0.923 55.820 54.840 0.095 0.000 0.755 275 L CB -0.587 41.564 42.059 0.154 0.000 0.904 275 L HN 0.333 nan 8.230 nan 0.000 0.435 276 E N -0.674 119.569 120.200 0.073 0.000 2.251 276 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 276 E C 0.464 177.086 176.600 0.036 0.000 0.964 276 E CA 0.315 56.755 56.400 0.066 0.000 0.868 276 E CB -0.006 29.739 29.700 0.076 0.000 0.828 276 E HN 0.353 nan 8.360 nan 0.000 0.481 277 N N 1.876 120.588 118.700 0.020 0.000 3.324 277 N HA 0.184 4.924 4.740 -0.000 0.000 0.302 277 N C 0.133 175.649 175.510 0.011 0.000 1.360 277 N CA 0.080 53.137 53.050 0.012 0.000 1.190 277 N CB 0.717 39.208 38.487 0.007 0.000 1.462 277 N HN 0.001 nan 8.380 nan 0.000 0.532 278 G N 0.979 109.789 108.800 0.017 0.000 2.547 278 G HA2 0.339 4.299 3.960 -0.000 0.000 0.291 278 G HA3 0.339 4.299 3.960 -0.000 0.000 0.291 278 G C -2.432 172.475 174.900 0.012 0.000 1.211 278 G CA -0.949 44.163 45.100 0.020 0.000 0.950 278 G HN 0.104 nan 8.290 nan 0.000 0.504 279 P HA 0.328 nan 4.420 nan 0.000 0.275 279 P C -0.078 177.225 177.300 0.004 0.000 1.227 279 P CA 1.253 64.359 63.100 0.009 0.000 0.781 279 P CB 0.711 32.420 31.700 0.014 0.000 0.906 280 D N 0.440 120.841 120.400 0.001 0.000 2.767 280 D HA -0.085 4.555 4.640 -0.000 0.000 0.239 280 D C 1.093 177.391 176.300 -0.003 0.000 1.103 280 D CA 1.479 55.478 54.000 -0.002 0.000 0.710 280 D CB -2.329 38.469 40.800 -0.003 0.000 1.084 280 D HN 0.830 nan 8.370 nan 0.000 0.435 281 G N -1.204 107.595 108.800 -0.003 0.000 2.826 281 G HA2 0.061 4.021 3.960 -0.000 0.000 0.235 281 G HA3 0.061 4.021 3.960 -0.000 0.000 0.235 281 G C 1.373 176.274 174.900 0.001 0.000 1.159 281 G CA 2.116 47.215 45.100 -0.002 0.000 0.756 281 G HN 2.533 nan 8.290 nan 0.000 0.525 282 A N 2.376 125.194 122.820 -0.002 0.000 2.448 282 A HA 0.581 4.901 4.320 -0.000 0.000 0.239 282 A C -1.273 176.313 177.584 0.003 0.000 1.080 282 A CA -0.011 52.023 52.037 -0.005 0.000 0.779 282 A CB 0.062 19.054 19.000 -0.013 0.000 1.026 282 A HN 0.401 nan 8.150 nan 0.000 0.499 283 P HA 0.141 nan 4.420 nan 0.000 0.266 283 P C 0.347 177.664 177.300 0.029 0.000 1.195 283 P CA 0.660 63.772 63.100 0.020 0.000 0.768 283 P CB 0.837 32.540 31.700 0.004 0.000 0.838 284 A N 2.534 125.392 122.820 0.064 0.000 2.169 284 A HA -0.017 4.303 4.320 -0.000 0.000 0.212 284 A C 0.408 178.077 177.584 0.142 0.000 1.153 284 A CA 0.961 53.046 52.037 0.080 0.000 0.756 284 A CB -0.688 18.357 19.000 0.074 0.000 0.813 284 A HN 0.620 nan 8.150 nan 0.000 0.471 285 Y N 0.460 120.752 120.300 -0.013 0.000 2.421 285 Y HA 0.439 4.989 4.550 -0.000 0.000 0.339 285 Y C -0.390 175.480 175.900 -0.050 0.000 0.996 285 Y CA -1.468 56.620 58.100 -0.021 0.000 1.046 285 Y CB 1.508 39.958 38.460 -0.017 0.000 1.226 285 Y HN 0.254 nan 8.280 nan 0.000 0.445 286 D N 2.520 122.528 120.400 -0.653 0.000 2.479 286 D HA 0.212 4.852 4.640 -0.000 0.000 0.218 286 D C 0.616 176.431 176.300 -0.808 0.000 1.177 286 D CA 0.060 53.702 54.000 -0.597 0.000 0.830 286 D CB 0.462 41.078 40.800 -0.307 0.000 1.014 286 D HN 0.718 nan 8.370 nan 0.000 0.503 287 G N 1.290 109.217 108.800 -1.456 0.000 2.510 287 G HA2 0.445 4.405 3.960 -0.000 0.000 0.280 287 G HA3 0.445 4.405 3.960 -0.000 0.000 0.280 287 G C -2.653 171.938 174.900 -0.515 0.000 1.386 287 G CA -1.079 43.576 45.100 -0.743 0.000 1.047 287 G HN -0.027 nan 8.290 nan 0.000 0.527 288 P HA 0.312 nan 4.420 nan 0.000 0.271 288 P C -0.672 176.535 177.300 -0.154 0.000 1.218 288 P CA -0.328 62.698 63.100 -0.124 0.000 0.780 288 P CB 0.641 32.386 31.700 0.076 0.000 0.901 289 R N 1.614 121.939 120.500 -0.292 0.000 2.369 289 R HA 0.237 4.577 4.340 -0.000 0.000 0.310 289 R C 0.051 175.959 176.300 -0.652 0.000 1.141 289 R CA -0.178 55.650 56.100 -0.453 0.000 1.116 289 R CB -0.696 29.233 30.300 -0.618 0.000 1.135 289 R HN 0.524 nan 8.270 nan 0.000 0.529 290 H N 3.429 122.094 119.070 -0.674 0.000 2.517 290 H HA 0.214 4.770 4.556 -0.000 0.000 0.317 290 H C -0.811 174.082 175.328 -0.725 0.000 1.080 290 H CA -0.607 55.083 56.048 -0.598 0.000 1.301 290 H CB 0.629 30.249 29.762 -0.236 0.000 1.425 290 H HN 0.248 nan 8.280 nan 0.000 0.471 291 F N 3.785 123.261 119.950 -0.790 0.000 2.350 291 F HA 0.094 4.621 4.527 -0.000 0.000 0.365 291 F C 0.583 176.100 175.800 -0.473 0.000 1.122 291 F CA -0.781 56.852 58.000 -0.612 0.000 1.139 291 F CB 0.699 39.218 39.000 -0.802 0.000 1.220 291 F HN 0.500 nan 8.300 nan 0.000 0.499 292 D N 4.749 125.106 120.400 -0.071 0.000 2.479 292 D HA 0.177 4.817 4.640 -0.000 0.000 0.247 292 D C -1.002 175.379 176.300 0.134 0.000 1.119 292 D CA -0.165 53.863 54.000 0.046 0.000 0.922 292 D CB -0.029 40.886 40.800 0.192 0.000 1.014 292 D HN 0.373 nan 8.370 nan 0.000 0.510 293 Y N -0.176 120.087 120.300 -0.062 0.000 2.705 293 Y HA 0.708 5.258 4.550 -0.000 0.000 0.332 293 Y C -1.435 174.403 175.900 -0.102 0.000 1.157 293 Y CA -1.321 56.731 58.100 -0.079 0.000 1.091 293 Y CB 1.221 39.646 38.460 -0.058 0.000 1.301 293 Y HN -0.122 nan 8.280 nan 0.000 0.488 294 K N 1.879 121.857 120.400 -0.703 0.000 2.507 294 K HA 0.450 4.770 4.320 -0.000 0.000 0.251 294 K C -3.078 173.331 176.600 -0.319 0.000 0.943 294 K CA -2.026 53.846 56.287 -0.692 0.000 0.794 294 K CB 2.340 34.350 32.500 -0.816 0.000 1.188 294 K HN 0.397 nan 8.250 nan 0.000 0.428 295 P HA 0.047 nan 4.420 nan 0.000 0.267 295 P C -0.766 176.647 177.300 0.187 0.000 1.205 295 P CA -0.066 63.067 63.100 0.056 0.000 0.765 295 P CB 0.774 32.446 31.700 -0.047 0.000 0.828 296 S N 2.661 118.464 115.700 0.172 0.000 2.558 296 S HA -0.044 4.426 4.470 -0.000 0.000 0.287 296 S C 1.581 176.294 174.600 0.189 0.000 1.321 296 S CA -0.241 58.088 58.200 0.215 0.000 1.048 296 S CB 0.216 63.508 63.200 0.154 0.000 0.844 296 S HN 0.480 nan 8.310 nan 0.000 0.512 297 R N 1.205 121.838 120.500 0.221 0.000 2.200 297 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 297 R C 2.018 178.314 176.300 -0.007 0.000 1.127 297 R CA 1.731 57.860 56.100 0.047 0.000 0.989 297 R CB -0.619 29.722 30.300 0.069 0.000 0.869 297 R HN 0.869 nan 8.270 nan 0.000 0.459 298 T N -1.789 112.782 114.554 0.028 0.000 3.118 298 T HA 0.043 4.393 4.350 -0.000 0.000 0.260 298 T C 0.178 174.871 174.700 -0.012 0.000 1.139 298 T CA 0.146 62.250 62.100 0.008 0.000 1.085 298 T CB 0.031 68.916 68.868 0.029 0.000 0.934 298 T HN 0.056 nan 8.240 nan 0.000 0.518 299 E N 2.821 123.004 120.200 -0.028 0.000 2.222 299 E HA 0.443 4.793 4.350 -0.000 0.000 0.272 299 E C -0.459 176.067 176.600 -0.122 0.000 0.982 299 E CA -0.682 55.685 56.400 -0.055 0.000 0.842 299 E CB 1.230 30.903 29.700 -0.046 0.000 1.144 299 E HN 0.592 nan 8.360 nan 0.000 0.397 300 D N -0.625 119.713 120.400 -0.103 0.000 2.549 300 D HA 0.056 4.696 4.640 -0.000 0.000 0.270 300 D C 0.750 176.939 176.300 -0.185 0.000 1.181 300 D CA -0.545 53.380 54.000 -0.125 0.000 1.070 300 D CB -0.038 40.756 40.800 -0.010 0.000 1.154 300 D HN 0.266 nan 8.370 nan 0.000 0.602 301 Y N -0.147 120.153 120.300 0.000 0.000 2.315 301 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 301 Y C 1.691 177.627 175.900 0.059 0.000 1.154 301 Y CA 1.665 59.769 58.100 0.007 0.000 1.229 301 Y CB -0.241 38.294 38.460 0.125 0.000 0.980 301 Y HN 0.346 nan 8.280 nan 0.000 0.540 302 D N -1.319 119.197 120.400 0.194 0.000 2.149 302 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 302 D C 2.426 178.789 176.300 0.104 0.000 0.972 302 D CA 1.363 55.482 54.000 0.198 0.000 0.835 302 D CB -0.784 40.105 40.800 0.148 0.000 0.966 302 D HN 0.393 nan 8.370 nan 0.000 0.476 303 G N 0.820 109.633 108.800 0.021 0.000 2.422 303 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 303 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 303 G C 1.859 176.718 174.900 -0.068 0.000 1.146 303 G CA 0.599 45.695 45.100 -0.007 0.000 0.769 303 G HN 0.201 nan 8.290 nan 0.000 0.547 304 V N -0.050 119.740 119.914 -0.207 0.000 2.233 304 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 304 V C 2.472 178.282 176.094 -0.473 0.000 1.050 304 V CA 2.056 64.100 62.300 -0.428 0.000 1.010 304 V CB -0.732 30.678 31.823 -0.688 0.000 0.637 304 V HN 0.643 nan 8.190 nan 0.000 0.444 305 W N -0.126 121.223 121.300 0.081 0.000 2.402 305 W HA -0.106 4.554 4.660 -0.000 0.000 0.286 305 W C 2.494 179.020 176.519 0.011 0.000 1.221 305 W CA 0.931 58.297 57.345 0.034 0.000 1.257 305 W CB -0.269 29.214 29.460 0.039 0.000 1.120 305 W HN 0.211 nan 8.180 nan 0.000 0.551 306 E N 1.013 121.306 120.200 0.155 0.000 2.051 306 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 306 E C 2.326 178.951 176.600 0.041 0.000 0.991 306 E CA 2.320 58.777 56.400 0.095 0.000 0.799 306 E CB -0.498 29.248 29.700 0.077 0.000 0.748 306 E HN 0.108 nan 8.360 nan 0.000 0.449 307 S N -0.143 115.571 115.700 0.023 0.000 2.383 307 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 307 S C 2.215 176.749 174.600 -0.110 0.000 1.026 307 S CA 1.137 59.335 58.200 -0.003 0.000 0.981 307 S CB -0.481 62.794 63.200 0.124 0.000 0.818 307 S HN 0.350 nan 8.310 nan 0.000 0.472 308 A N 2.243 125.046 122.820 -0.029 0.000 1.877 308 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 308 A C 2.262 179.796 177.584 -0.083 0.000 1.186 308 A CA 1.653 53.640 52.037 -0.083 0.000 0.620 308 A CB -0.647 18.256 19.000 -0.161 0.000 0.822 308 A HN 0.616 nan 8.150 nan 0.000 0.443 309 K N -0.192 120.189 120.400 -0.031 0.000 2.148 309 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 309 K C 2.197 178.729 176.600 -0.113 0.000 1.050 309 K CA 0.991 57.257 56.287 -0.035 0.000 0.942 309 K CB -0.296 32.217 32.500 0.021 0.000 0.724 309 K HN 0.442 nan 8.250 nan 0.000 0.446 310 A N 1.849 124.586 122.820 -0.139 0.000 1.933 310 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 310 A C 1.820 179.217 177.584 -0.312 0.000 1.175 310 A CA 1.486 53.426 52.037 -0.162 0.000 0.628 310 A CB -0.456 18.473 19.000 -0.118 0.000 0.814 310 A HN 0.244 nan 8.150 nan 0.000 0.444 311 N N 0.150 118.524 118.700 -0.544 0.000 2.043 311 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 311 N C 1.773 176.814 175.510 -0.781 0.000 1.037 311 N CA 1.835 54.325 53.050 -0.934 0.000 0.851 311 N CB -0.382 37.051 38.487 -1.756 0.000 1.027 311 N HN 0.564 nan 8.380 nan 0.000 0.422 312 I N 0.937 121.106 120.570 -0.669 0.000 2.179 312 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 312 I C 2.693 178.664 176.117 -0.243 0.000 1.088 312 I CA 0.942 61.871 61.300 -0.618 0.000 1.357 312 I CB -0.217 37.505 38.000 -0.462 0.000 1.051 312 I HN 0.076 nan 8.210 nan 0.000 0.409 313 R N 0.419 120.842 120.500 -0.130 0.000 2.083 313 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 313 R C 2.423 178.752 176.300 0.048 0.000 1.137 313 R CA 1.624 57.718 56.100 -0.010 0.000 0.951 313 R CB -0.050 30.245 30.300 -0.008 0.000 0.851 313 R HN 0.175 nan 8.270 nan 0.000 0.434 314 M N -0.859 118.765 119.600 0.040 0.000 2.065 314 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 314 M C 2.086 178.528 176.300 0.238 0.000 1.069 314 M CA 1.605 56.966 55.300 0.102 0.000 1.110 314 M CB -1.163 31.473 32.600 0.059 0.000 1.328 314 M HN 0.198 nan 8.290 nan 0.000 0.405 315 Y N 1.157 121.603 120.300 0.245 0.000 2.128 315 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 315 Y C 2.270 178.344 175.900 0.290 0.000 1.154 315 Y CA 1.784 60.105 58.100 0.368 0.000 1.149 315 Y CB -0.424 38.252 38.460 0.360 0.000 0.976 315 Y HN 0.105 nan 8.280 nan 0.000 0.505 316 L N -0.799 120.705 121.223 0.467 0.000 2.093 316 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 316 L C 2.385 179.384 176.870 0.215 0.000 1.085 316 L CA 1.122 56.176 54.840 0.358 0.000 0.755 316 L CB -0.674 41.562 42.059 0.296 0.000 0.904 316 L HN 0.281 nan 8.230 nan 0.000 0.435 317 L N -0.545 120.775 121.223 0.161 0.000 2.093 317 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 317 L C 2.502 179.445 176.870 0.123 0.000 1.085 317 L CA 1.091 56.000 54.840 0.115 0.000 0.755 317 L CB -0.371 41.733 42.059 0.075 0.000 0.904 317 L HN 0.273 nan 8.230 nan 0.000 0.435 318 L N -0.283 121.018 121.223 0.130 0.000 2.056 318 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 318 L C 2.683 179.657 176.870 0.174 0.000 1.078 318 L CA 1.216 56.161 54.840 0.176 0.000 0.749 318 L CB -0.490 41.657 42.059 0.146 0.000 0.901 318 L HN 0.240 nan 8.230 nan 0.000 0.433 319 K N 0.655 121.112 120.400 0.094 0.000 2.020 319 K HA -0.290 4.030 4.320 -0.000 0.000 0.212 319 K C 2.087 178.772 176.600 0.141 0.000 1.050 319 K CA 2.060 58.406 56.287 0.098 0.000 0.929 319 K CB -0.108 32.498 32.500 0.176 0.000 0.714 319 K HN 0.268 nan 8.250 nan 0.000 0.443 320 E N 0.250 120.542 120.200 0.154 0.000 2.058 320 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 320 E C 2.024 178.729 176.600 0.175 0.000 0.997 320 E CA 1.474 57.962 56.400 0.146 0.000 0.801 320 E CB 0.067 29.845 29.700 0.130 0.000 0.746 320 E HN 0.278 nan 8.360 nan 0.000 0.450 321 R N -0.074 120.558 120.500 0.220 0.000 2.090 321 R HA 0.019 4.359 4.340 -0.000 0.000 0.228 321 R C 2.376 178.942 176.300 0.442 0.000 1.110 321 R CA 1.050 57.332 56.100 0.303 0.000 0.973 321 R CB -0.227 30.199 30.300 0.210 0.000 0.869 321 R HN 0.201 nan 8.270 nan 0.000 0.440 322 A N 1.353 124.413 122.820 0.401 0.000 1.902 322 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 322 A C 1.818 179.516 177.584 0.190 0.000 1.181 322 A CA 1.433 53.585 52.037 0.191 0.000 0.623 322 A CB -0.221 18.748 19.000 -0.051 0.000 0.818 322 A HN 0.182 nan 8.150 nan 0.000 0.443 323 K N -0.297 120.188 120.400 0.141 0.000 2.025 323 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 323 K C 2.313 178.956 176.600 0.073 0.000 1.049 323 K CA 1.077 57.417 56.287 0.088 0.000 0.933 323 K CB -0.330 32.216 32.500 0.077 0.000 0.714 323 K HN 0.412 nan 8.250 nan 0.000 0.438 324 A N 1.143 124.032 122.820 0.115 0.000 1.940 324 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 324 A C 2.007 179.516 177.584 -0.124 0.000 1.176 324 A CA 1.313 53.404 52.037 0.090 0.000 0.631 324 A CB -0.727 18.408 19.000 0.225 0.000 0.814 324 A HN 0.395 nan 8.150 nan 0.000 0.446 325 F N 0.786 120.528 119.950 -0.346 0.000 2.069 325 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 325 F C 2.291 177.910 175.800 -0.302 0.000 1.113 325 F CA 1.985 59.613 58.000 -0.620 0.000 1.214 325 F CB -0.203 38.711 39.000 -0.144 0.000 0.978 325 F HN 0.056 nan 8.300 nan 0.000 0.474 326 R N 0.710 120.984 120.500 -0.377 0.000 2.115 326 R HA 0.028 4.368 4.340 -0.000 0.000 0.230 326 R C 2.256 178.404 176.300 -0.254 0.000 1.111 326 R CA 1.127 56.991 56.100 -0.394 0.000 0.976 326 R CB -1.629 28.570 30.300 -0.169 0.000 0.870 326 R HN 0.439 nan 8.270 nan 0.000 0.445 327 A N 1.014 123.739 122.820 -0.158 0.000 2.167 327 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 327 A C 0.446 177.986 177.584 -0.074 0.000 1.151 327 A CA 0.019 52.005 52.037 -0.085 0.000 0.735 327 A CB -0.175 18.808 19.000 -0.027 0.000 0.802 327 A HN 0.083 nan 8.150 nan 0.000 0.467 328 D N 0.069 120.403 120.400 -0.110 0.000 2.339 328 D HA 0.205 4.845 4.640 -0.000 0.000 0.256 328 D C -1.590 174.690 176.300 -0.033 0.000 1.214 328 D CA -2.183 51.807 54.000 -0.015 0.000 0.877 328 D CB 1.184 42.033 40.800 0.083 0.000 1.111 328 D HN 0.008 nan 8.370 nan 0.000 0.478 329 P HA -0.154 nan 4.420 nan 0.000 0.216 329 P C 0.861 178.163 177.300 0.004 0.000 1.150 329 P CA 1.158 64.256 63.100 -0.004 0.000 0.843 329 P CB 0.301 32.007 31.700 0.009 0.000 0.787 330 E N -0.742 119.477 120.200 0.032 0.000 2.152 330 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 330 E C 1.978 178.603 176.600 0.041 0.000 0.983 330 E CA 0.762 57.190 56.400 0.046 0.000 0.818 330 E CB -0.378 29.368 29.700 0.076 0.000 0.758 330 E HN 0.078 nan 8.360 nan 0.000 0.467 331 V N 1.514 121.436 119.914 0.014 0.000 2.307 331 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 331 V C 2.352 178.396 176.094 -0.084 0.000 1.045 331 V CA 1.465 63.730 62.300 -0.059 0.000 1.024 331 V CB -0.406 31.243 31.823 -0.290 0.000 0.651 331 V HN 0.208 nan 8.190 nan 0.000 0.449 332 Q N -0.046 119.697 119.800 -0.094 0.000 2.112 332 Q HA -0.270 4.070 4.340 -0.000 0.000 0.206 332 Q C 2.241 178.228 176.000 -0.023 0.000 0.987 332 Q CA 2.118 57.880 55.803 -0.069 0.000 0.858 332 Q CB -0.437 28.264 28.738 -0.061 0.000 0.905 332 Q HN 0.801 nan 8.270 nan 0.000 0.420 333 E N -0.265 119.932 120.200 -0.005 0.000 2.106 333 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 333 E C 1.761 178.378 176.600 0.027 0.000 0.984 333 E CA 0.864 57.270 56.400 0.012 0.000 0.806 333 E CB 0.071 29.780 29.700 0.015 0.000 0.750 333 E HN 0.283 nan 8.360 nan 0.000 0.458 334 A N 1.046 123.891 122.820 0.042 0.000 1.897 334 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 334 A C 2.181 179.820 177.584 0.092 0.000 1.181 334 A CA 0.757 52.839 52.037 0.076 0.000 0.620 334 A CB -0.558 18.507 19.000 0.109 0.000 0.821 334 A HN 0.290 nan 8.150 nan 0.000 0.443 335 L N -0.642 120.620 121.223 0.065 0.000 2.042 335 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 335 L C 3.098 180.016 176.870 0.081 0.000 1.076 335 L CA 1.165 56.051 54.840 0.076 0.000 0.749 335 L CB -0.498 41.570 42.059 0.015 0.000 0.893 335 L HN 0.451 nan 8.230 nan 0.000 0.432 336 A N -0.153 122.696 122.820 0.049 0.000 1.873 336 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 336 A C 2.499 180.111 177.584 0.047 0.000 1.186 336 A CA 1.645 53.707 52.037 0.041 0.000 0.616 336 A CB -0.757 18.255 19.000 0.020 0.000 0.823 336 A HN 0.394 nan 8.150 nan 0.000 0.442 337 A N -0.825 122.019 122.820 0.040 0.000 2.019 337 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 337 A C 2.252 179.857 177.584 0.035 0.000 1.164 337 A CA 1.879 53.925 52.037 0.015 0.000 0.644 337 A CB -0.570 18.435 19.000 0.007 0.000 0.805 337 A HN 0.421 nan 8.150 nan 0.000 0.449 338 S N -0.933 114.839 115.700 0.120 0.000 2.562 338 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 338 S C 0.498 175.300 174.600 0.337 0.000 0.975 338 S CA 0.462 58.806 58.200 0.241 0.000 0.918 338 S CB -0.108 63.353 63.200 0.435 0.000 0.772 338 S HN 0.611 nan 8.310 nan 0.000 0.531 339 K N 0.024 120.549 120.400 0.208 0.000 3.069 339 K HA -0.156 4.164 4.320 -0.000 0.000 0.267 339 K C 0.745 177.459 176.600 0.189 0.000 1.082 339 K CA 0.346 56.744 56.287 0.185 0.000 0.782 339 K CB -2.287 30.349 32.500 0.226 0.000 1.230 339 K HN 0.187 nan 8.250 nan 0.000 0.488 340 V N -0.181 119.842 119.914 0.181 0.000 2.282 340 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 340 V C 2.464 178.607 176.094 0.082 0.000 1.057 340 V CA 2.514 64.893 62.300 0.132 0.000 1.032 340 V CB -0.500 31.393 31.823 0.117 0.000 0.645 340 V HN 0.673 nan 8.190 nan 0.000 0.447 341 A N -0.927 121.934 122.820 0.068 0.000 2.167 341 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 341 A C 2.183 179.797 177.584 0.049 0.000 1.151 341 A CA 1.202 53.267 52.037 0.046 0.000 0.735 341 A CB -0.457 18.563 19.000 0.033 0.000 0.802 341 A HN 0.629 nan 8.150 nan 0.000 0.467 342 E N -0.568 119.672 120.200 0.067 0.000 2.338 342 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 342 E C 1.583 178.219 176.600 0.060 0.000 1.007 342 E CA 0.544 56.983 56.400 0.065 0.000 0.849 342 E CB -0.103 29.647 29.700 0.084 0.000 0.774 342 E HN 0.488 nan 8.360 nan 0.000 0.506 343 L N 0.837 122.095 121.223 0.058 0.000 2.291 343 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 343 L C 1.546 178.433 176.870 0.028 0.000 1.120 343 L CA 1.513 56.377 54.840 0.040 0.000 0.799 343 L CB 0.067 42.142 42.059 0.026 0.000 0.925 343 L HN -0.073 nan 8.230 nan 0.000 0.446 344 K N -1.329 119.089 120.400 0.031 0.000 2.296 344 K HA 0.068 4.388 4.320 -0.000 0.000 0.200 344 K C 0.445 177.063 176.600 0.030 0.000 1.048 344 K CA 0.391 56.696 56.287 0.029 0.000 0.966 344 K CB -0.132 32.384 32.500 0.028 0.000 0.754 344 K HN 0.215 nan 8.250 nan 0.000 0.466 345 T N 3.474 118.047 114.554 0.030 0.000 2.794 345 T HA 0.172 4.522 4.350 -0.000 0.000 0.296 345 T C -2.381 172.336 174.700 0.028 0.000 0.949 345 T CA -1.357 60.760 62.100 0.028 0.000 1.101 345 T CB 1.006 69.891 68.868 0.029 0.000 0.905 345 T HN -0.073 nan 8.240 nan 0.000 0.516 346 P HA 0.094 nan 4.420 nan 0.000 0.266 346 P C 0.983 178.296 177.300 0.021 0.000 1.193 346 P CA -0.044 63.071 63.100 0.024 0.000 0.770 346 P CB 0.380 32.093 31.700 0.022 0.000 0.836 347 T N 1.054 115.620 114.554 0.020 0.000 2.746 347 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 347 T C 0.833 175.540 174.700 0.011 0.000 1.039 347 T CA 1.072 63.181 62.100 0.015 0.000 1.142 347 T CB -0.344 68.531 68.868 0.012 0.000 0.866 347 T HN 0.229 nan 8.240 nan 0.000 0.444 348 L N 1.949 123.179 121.223 0.012 0.000 2.325 348 L HA 0.378 4.718 4.340 -0.000 0.000 0.279 348 L C 0.296 177.170 176.870 0.006 0.000 1.054 348 L CA -1.031 53.813 54.840 0.007 0.000 0.804 348 L CB 0.634 42.697 42.059 0.007 0.000 1.200 348 L HN 0.033 nan 8.230 nan 0.000 0.436 349 N N 2.131 120.833 118.700 0.003 0.000 2.482 349 N HA 0.185 4.925 4.740 -0.000 0.000 0.260 349 N C -2.363 173.147 175.510 -0.002 0.000 1.236 349 N CA -1.154 51.897 53.050 0.002 0.000 0.938 349 N CB 0.323 38.810 38.487 0.001 0.000 1.128 349 N HN 0.290 nan 8.380 nan 0.000 0.448 350 P HA 0.040 nan 4.420 nan 0.000 0.262 350 P C 0.816 178.110 177.300 -0.010 0.000 1.182 350 P CA 0.626 63.724 63.100 -0.003 0.000 0.761 350 P CB 0.240 31.939 31.700 -0.001 0.000 0.795 351 G N 1.572 110.364 108.800 -0.014 0.000 2.205 351 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 351 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 351 G C 0.203 175.082 174.900 -0.035 0.000 0.980 351 G CA -0.125 44.961 45.100 -0.023 0.000 0.632 351 G HN 0.594 nan 8.290 nan 0.000 0.533 352 E N 0.527 120.708 120.200 -0.031 0.000 2.331 352 E HA 0.535 4.885 4.350 -0.000 0.000 0.272 352 E C 0.853 177.419 176.600 -0.057 0.000 1.036 352 E CA 0.342 56.716 56.400 -0.044 0.000 0.864 352 E CB 0.679 30.364 29.700 -0.025 0.000 1.035 352 E HN 0.433 nan 8.360 nan 0.000 0.408 353 G N 1.318 110.055 108.800 -0.105 0.000 3.140 353 G HA2 0.128 4.088 3.960 -0.000 0.000 0.271 353 G HA3 0.128 4.088 3.960 -0.000 0.000 0.271 353 G C -0.036 174.767 174.900 -0.161 0.000 1.370 353 G CA -0.368 44.645 45.100 -0.146 0.000 1.014 353 G HN 0.708 nan 8.290 nan 0.000 0.541 354 Y N -1.178 119.113 120.300 -0.015 0.000 2.274 354 Y HA 0.121 4.671 4.550 -0.000 0.000 0.290 354 Y C 2.599 178.486 175.900 -0.021 0.000 1.145 354 Y CA 1.458 59.545 58.100 -0.022 0.000 1.203 354 Y CB -0.932 37.512 38.460 -0.027 0.000 0.984 354 Y HN 0.366 nan 8.280 nan 0.000 0.533 355 A N 0.957 123.471 122.820 -0.510 0.000 1.877 355 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 355 A C 1.952 179.483 177.584 -0.088 0.000 1.186 355 A CA 1.969 53.877 52.037 -0.215 0.000 0.620 355 A CB -0.666 18.142 19.000 -0.320 0.000 0.822 355 A HN 0.502 nan 8.150 nan 0.000 0.443 356 E N -0.570 119.564 120.200 -0.110 0.000 2.107 356 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 356 E C 1.829 178.416 176.600 -0.021 0.000 0.982 356 E CA 0.785 57.152 56.400 -0.054 0.000 0.809 356 E CB -0.343 29.322 29.700 -0.059 0.000 0.756 356 E HN 0.474 nan 8.360 nan 0.000 0.459 357 L N 0.327 121.542 121.223 -0.013 0.000 2.046 357 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 357 L C 1.847 178.729 176.870 0.020 0.000 1.077 357 L CA 1.539 56.385 54.840 0.010 0.000 0.747 357 L CB -0.321 41.751 42.059 0.022 0.000 0.896 357 L HN 0.159 nan 8.230 nan 0.000 0.432 358 L N -0.744 120.499 121.223 0.033 0.000 2.191 358 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 358 L C 2.441 179.329 176.870 0.031 0.000 1.103 358 L CA 1.027 55.885 54.840 0.031 0.000 0.769 358 L CB -0.680 41.416 42.059 0.063 0.000 0.908 358 L HN 0.380 nan 8.230 nan 0.000 0.438 359 A N -1.465 121.370 122.820 0.025 0.000 2.167 359 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 359 A C 0.858 178.461 177.584 0.032 0.000 1.151 359 A CA 0.342 52.394 52.037 0.025 0.000 0.735 359 A CB -0.297 18.709 19.000 0.010 0.000 0.802 359 A HN 0.254 nan 8.150 nan 0.000 0.467 360 D N 0.156 120.578 120.400 0.035 0.000 2.402 360 D HA 0.191 4.831 4.640 -0.000 0.000 0.235 360 D C 1.172 177.515 176.300 0.071 0.000 1.226 360 D CA -0.127 53.899 54.000 0.044 0.000 0.918 360 D CB 0.201 41.019 40.800 0.031 0.000 1.043 360 D HN 0.259 nan 8.370 nan 0.000 0.506 361 R N 1.253 121.798 120.500 0.074 0.000 2.152 361 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 361 R C 2.086 178.453 176.300 0.112 0.000 1.117 361 R CA 1.293 57.452 56.100 0.098 0.000 0.981 361 R CB -0.054 30.292 30.300 0.076 0.000 0.870 361 R HN 0.439 nan 8.270 nan 0.000 0.451 362 S N 0.203 115.960 115.700 0.094 0.000 2.474 362 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 362 S C 1.886 176.562 174.600 0.127 0.000 0.997 362 S CA 0.900 59.169 58.200 0.116 0.000 0.949 362 S CB 0.169 63.425 63.200 0.093 0.000 0.766 362 S HN 0.331 nan 8.310 nan 0.000 0.517 363 A N -1.024 121.841 122.820 0.075 0.000 2.251 363 A HA 0.553 4.873 4.320 -0.000 0.000 0.209 363 A C 1.198 178.841 177.584 0.098 0.000 1.187 363 A CA 0.212 52.237 52.037 -0.021 0.000 0.823 363 A CB -0.332 18.666 19.000 -0.003 0.000 0.846 363 A HN 0.645 nan 8.150 nan 0.000 0.486 364 F N -1.715 118.242 119.950 0.011 0.000 1.819 364 F HA 0.178 4.705 4.527 -0.000 0.000 0.232 364 F C 1.341 177.200 175.800 0.098 0.000 1.257 364 F CA 0.532 58.560 58.000 0.046 0.000 1.283 364 F CB -0.344 38.664 39.000 0.013 0.000 1.979 364 F HN 0.041 nan 8.300 nan 0.000 0.161 365 E N 0.826 121.127 120.200 0.169 0.000 2.097 365 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 365 E C 0.604 177.202 176.600 -0.003 0.000 1.000 365 E CA 2.022 58.451 56.400 0.047 0.000 0.804 365 E CB -0.227 29.547 29.700 0.124 0.000 0.740 365 E HN 0.357 nan 8.360 nan 0.000 0.454 366 D N -1.111 119.320 120.400 0.052 0.000 2.463 366 D HA 0.010 4.650 4.640 -0.000 0.000 0.224 366 D C -0.720 175.625 176.300 0.075 0.000 1.174 366 D CA -0.196 53.828 54.000 0.040 0.000 0.829 366 D CB -0.123 40.706 40.800 0.047 0.000 0.993 366 D HN 0.132 nan 8.370 nan 0.000 0.497 367 Y N 1.763 122.017 120.300 -0.076 0.000 2.316 367 Y HA 0.208 4.758 4.550 -0.000 0.000 0.331 367 Y C 0.097 175.949 175.900 -0.080 0.000 1.083 367 Y CA -0.821 57.242 58.100 -0.062 0.000 1.206 367 Y CB 0.884 39.315 38.460 -0.049 0.000 1.195 367 Y HN -0.270 nan 8.280 nan 0.000 0.497 368 D N 5.257 125.333 120.400 -0.539 0.000 2.522 368 D HA 0.264 4.904 4.640 -0.000 0.000 0.218 368 D C 0.788 176.712 176.300 -0.627 0.000 1.149 368 D CA 0.394 54.129 54.000 -0.441 0.000 0.981 368 D CB 0.492 41.118 40.800 -0.289 0.000 1.041 368 D HN 0.774 nan 8.370 nan 0.000 0.518 369 A N 3.127 125.670 122.820 -0.461 0.000 1.940 369 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 369 A C 1.761 179.246 177.584 -0.165 0.000 1.176 369 A CA 1.259 53.142 52.037 -0.257 0.000 0.631 369 A CB -0.062 18.935 19.000 -0.005 0.000 0.814 369 A HN 0.403 nan 8.150 nan 0.000 0.446 370 D N 0.151 120.464 120.400 -0.146 0.000 2.117 370 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 370 D C 2.214 178.448 176.300 -0.109 0.000 0.987 370 D CA 1.573 55.514 54.000 -0.098 0.000 0.829 370 D CB -0.483 40.268 40.800 -0.080 0.000 0.961 370 D HN 0.435 nan 8.370 nan 0.000 0.460 371 A N 0.561 123.291 122.820 -0.150 0.000 1.898 371 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 371 A C 2.483 179.985 177.584 -0.138 0.000 1.181 371 A CA 1.102 53.058 52.037 -0.136 0.000 0.620 371 A CB -0.659 18.253 19.000 -0.145 0.000 0.819 371 A HN 0.143 nan 8.150 nan 0.000 0.442 372 V N 0.025 119.833 119.914 -0.177 0.000 2.343 372 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 372 V C 2.759 178.813 176.094 -0.067 0.000 1.051 372 V CA 1.812 64.040 62.300 -0.120 0.000 1.036 372 V CB -1.483 30.289 31.823 -0.086 0.000 0.654 372 V HN 0.595 nan 8.190 nan 0.000 0.451 373 G N -0.450 108.326 108.800 -0.040 0.000 2.470 373 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.220 373 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.220 373 G C 1.570 176.461 174.900 -0.016 0.000 1.121 373 G CA 0.902 46.004 45.100 0.004 0.000 0.766 373 G HN 0.620 nan 8.290 nan 0.000 0.553 374 A N -0.135 122.654 122.820 -0.052 0.000 2.123 374 A HA 0.283 4.603 4.320 -0.000 0.000 0.214 374 A C 1.274 178.809 177.584 -0.082 0.000 1.152 374 A CA 0.273 52.277 52.037 -0.055 0.000 0.728 374 A CB 0.077 19.042 19.000 -0.058 0.000 0.814 374 A HN 0.331 nan 8.150 nan 0.000 0.464 375 K N 0.762 121.085 120.400 -0.129 0.000 2.276 375 K HA 0.421 4.741 4.320 -0.000 0.000 0.283 375 K C 0.465 176.902 176.600 -0.271 0.000 1.044 375 K CA 0.027 56.195 56.287 -0.198 0.000 0.944 375 K CB 1.121 33.466 32.500 -0.258 0.000 1.012 375 K HN 0.260 nan 8.250 nan 0.000 0.472 376 G N 1.161 109.825 108.800 -0.226 0.000 2.507 376 G HA2 0.203 4.163 3.960 -0.000 0.000 0.271 376 G HA3 0.203 4.163 3.960 -0.000 0.000 0.271 376 G C -0.184 174.492 174.900 -0.373 0.000 1.189 376 G CA -0.531 44.452 45.100 -0.195 0.000 0.859 376 G HN 0.573 nan 8.290 nan 0.000 0.542 377 F N 0.171 119.881 119.950 -0.399 0.000 2.749 377 F HA 0.258 4.785 4.527 -0.000 0.000 0.300 377 F C 2.112 177.537 175.800 -0.625 0.000 1.103 377 F CA 0.522 58.094 58.000 -0.713 0.000 1.342 377 F CB 0.547 38.663 39.000 -1.473 0.000 1.098 377 F HN 0.700 nan 8.300 nan 0.000 0.586 378 G N 0.193 108.871 108.800 -0.202 0.000 2.221 378 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.265 378 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.265 378 G C 0.761 175.725 174.900 0.107 0.000 1.041 378 G CA 0.398 45.475 45.100 -0.038 0.000 0.807 378 G HN 0.254 nan 8.290 nan 0.000 0.502 379 F N -0.025 120.005 119.950 0.133 0.000 2.206 379 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 379 F C 2.750 178.600 175.800 0.083 0.000 1.090 379 F CA 1.125 59.186 58.000 0.102 0.000 1.323 379 F CB -0.941 38.106 39.000 0.077 0.000 1.028 379 F HN 0.191 nan 8.300 nan 0.000 0.492 380 V N 0.319 120.385 119.914 0.254 0.000 2.295 380 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 380 V C 2.478 178.656 176.094 0.140 0.000 1.049 380 V CA 2.110 64.507 62.300 0.161 0.000 1.024 380 V CB -0.785 31.107 31.823 0.115 0.000 0.648 380 V HN 0.268 nan 8.190 nan 0.000 0.447 381 K N -0.000 120.479 120.400 0.133 0.000 2.057 381 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 381 K C 2.189 178.883 176.600 0.156 0.000 1.049 381 K CA 1.785 58.144 56.287 0.119 0.000 0.931 381 K CB -0.285 32.273 32.500 0.097 0.000 0.714 381 K HN 0.342 nan 8.250 nan 0.000 0.440 382 L N 1.930 123.272 121.223 0.198 0.000 2.042 382 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 382 L C 1.890 178.903 176.870 0.239 0.000 1.076 382 L CA 2.037 57.024 54.840 0.244 0.000 0.749 382 L CB -0.963 41.267 42.059 0.285 0.000 0.893 382 L HN 0.281 nan 8.230 nan 0.000 0.432 383 N N -0.908 117.902 118.700 0.183 0.000 2.084 383 N HA -0.268 4.472 4.740 -0.000 0.000 0.190 383 N C 1.948 177.521 175.510 0.105 0.000 1.030 383 N CA 1.514 54.638 53.050 0.123 0.000 0.849 383 N CB -0.238 38.303 38.487 0.091 0.000 1.012 383 N HN 0.483 nan 8.380 nan 0.000 0.423 384 Q N 0.307 120.169 119.800 0.105 0.000 2.096 384 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 384 Q C 1.944 178.006 176.000 0.104 0.000 0.982 384 Q CA 1.474 57.324 55.803 0.079 0.000 0.850 384 Q CB -0.416 28.363 28.738 0.069 0.000 0.901 384 Q HN 0.520 nan 8.270 nan 0.000 0.422 385 L N -0.486 120.844 121.223 0.178 0.000 2.093 385 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 385 L C 2.381 179.474 176.870 0.372 0.000 1.085 385 L CA 0.927 55.933 54.840 0.277 0.000 0.755 385 L CB -0.746 41.516 42.059 0.339 0.000 0.904 385 L HN 0.325 nan 8.230 nan 0.000 0.435 386 A N 0.566 123.547 122.820 0.269 0.000 1.865 386 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 386 A C 2.203 179.755 177.584 -0.053 0.000 1.191 386 A CA 1.727 53.724 52.037 -0.067 0.000 0.623 386 A CB -0.718 18.156 19.000 -0.210 0.000 0.826 386 A HN 0.345 nan 8.150 nan 0.000 0.444 387 I N -0.426 120.114 120.570 -0.051 0.000 2.226 387 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 387 I C 2.470 178.506 176.117 -0.134 0.000 1.100 387 I CA 1.668 62.887 61.300 -0.136 0.000 1.374 387 I CB -0.574 37.383 38.000 -0.072 0.000 1.057 387 I HN 0.444 nan 8.210 nan 0.000 0.413 388 E N -0.184 119.982 120.200 -0.057 0.000 2.153 388 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 388 E C 2.110 178.620 176.600 -0.150 0.000 0.988 388 E CA 0.891 57.234 56.400 -0.094 0.000 0.811 388 E CB -0.150 29.506 29.700 -0.073 0.000 0.746 388 E HN 0.585 nan 8.360 nan 0.000 0.466 389 H N 0.212 119.260 119.070 -0.037 0.000 2.357 389 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 389 H C 2.295 177.510 175.328 -0.189 0.000 1.082 389 H CA 0.995 57.039 56.048 -0.008 0.000 1.342 389 H CB -0.017 29.860 29.762 0.191 0.000 1.389 389 H HN 0.125 nan 8.280 nan 0.000 0.511 390 L N 1.086 122.086 121.223 -0.372 0.000 2.083 390 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 390 L C 2.047 178.736 176.870 -0.301 0.000 1.083 390 L CA 1.325 55.791 54.840 -0.623 0.000 0.752 390 L CB -0.591 40.870 42.059 -0.997 0.000 0.899 390 L HN 0.147 nan 8.230 nan 0.000 0.433 391 L N -0.395 120.699 121.223 -0.214 0.000 2.610 391 L HA 0.161 4.501 4.340 -0.000 0.000 0.232 391 L C 1.487 178.296 176.870 -0.102 0.000 1.149 391 L CA 0.579 55.335 54.840 -0.141 0.000 0.872 391 L CB -1.126 40.863 42.059 -0.116 0.000 0.992 391 L HN 0.575 nan 8.230 nan 0.000 0.447 392 G N 0.357 109.099 108.800 -0.096 0.000 2.198 392 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 392 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 392 G C 0.809 175.665 174.900 -0.073 0.000 1.025 392 G CA 0.407 45.471 45.100 -0.059 0.000 0.769 392 G HN 0.493 nan 8.290 nan 0.000 0.507 393 A N -0.859 121.899 122.820 -0.104 0.000 2.275 393 A HA 0.573 4.893 4.320 -0.000 0.000 0.212 393 A C 1.450 178.963 177.584 -0.118 0.000 1.201 393 A CA 1.227 53.207 52.037 -0.095 0.000 0.843 393 A CB 0.148 19.096 19.000 -0.087 0.000 0.873 393 A HN 0.665 nan 8.150 nan 0.000 0.492 394 R N 0.000 120.389 120.500 -0.186 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 55.963 56.100 -0.228 0.000 0.921 394 R CB 0.000 30.034 30.300 -0.443 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535