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 3c8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPFVNKQFNY KDPVNGVDIA YIKIPNAGQM QPVKAFKIHN KIWVIPERDT DATA SEQUENCE FTNPEEGDLN PPPEAKQVPV SYYDSTYLST DNEKDNYLKG VTKLFERIYS DATA SEQUENCE TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DGSYRSEELN DATA SEQUENCE LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DFTFGFEESL DATA SEQUENCE EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN RVFKVNTNAY DATA SEQUENCE YEMSGLEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF KDIASTLNKA DATA SEQUENCE KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK LYKMLTEIYT DATA SEQUENCE EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF NLRNTNLAAN DATA SEQUENCE FNGQNTEINN MNFTKLKNFT GLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.447 176.300 0.244 0.000 1.140 1 M CA 0.000 55.395 55.300 0.158 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 P HA 0.144 nan 4.420 nan 0.000 0.270 2 P C 0.457 177.845 177.300 0.147 0.000 1.223 2 P CA -0.055 63.168 63.100 0.205 0.000 0.785 2 P CB 0.283 32.049 31.700 0.110 0.000 0.923 3 F N 1.651 121.554 119.950 -0.078 0.000 2.186 3 F HA -0.051 4.478 4.527 0.003 0.000 0.299 3 F C 0.779 176.521 175.800 -0.097 0.000 1.090 3 F CA 0.965 58.746 58.000 -0.366 0.000 1.307 3 F CB 0.231 38.881 39.000 -0.583 0.000 1.019 3 F HN -0.037 nan 8.300 nan 0.000 0.489 4 V N 2.209 122.108 119.914 -0.024 0.000 2.311 4 V HA 0.145 4.266 4.120 0.003 0.000 0.275 4 V C 0.727 176.738 176.094 -0.137 0.000 1.022 4 V CA -0.658 61.573 62.300 -0.115 0.000 0.830 4 V CB 0.856 32.657 31.823 -0.036 0.000 1.012 4 V HN 0.195 nan 8.190 nan 0.000 0.452 5 N N 3.153 121.734 118.700 -0.198 0.000 2.309 5 N HA -0.033 4.709 4.740 0.003 0.000 0.182 5 N C 0.515 175.883 175.510 -0.237 0.000 1.018 5 N CA 1.050 53.989 53.050 -0.185 0.000 0.876 5 N CB 0.323 38.696 38.487 -0.190 0.000 0.972 5 N HN 0.593 nan 8.380 nan 0.000 0.434 6 K N 1.042 121.207 120.400 -0.392 0.000 2.270 6 K HA 0.268 4.590 4.320 0.003 0.000 0.255 6 K C -0.544 175.701 176.600 -0.592 0.000 0.936 6 K CA -0.577 55.389 56.287 -0.534 0.000 0.809 6 K CB 1.668 33.701 32.500 -0.778 0.000 1.131 6 K HN -0.134 nan 8.250 nan 0.000 0.427 7 Q N 3.055 122.641 119.800 -0.357 0.000 2.678 7 Q HA 0.172 4.513 4.340 0.003 0.000 0.222 7 Q C -0.499 175.404 176.000 -0.161 0.000 1.281 7 Q CA -0.056 55.623 55.803 -0.207 0.000 0.994 7 Q CB -0.399 28.280 28.738 -0.098 0.000 1.452 7 Q HN 0.354 nan 8.270 nan 0.000 0.570 8 F N 1.447 121.362 119.950 -0.059 0.000 2.595 8 F HA -0.005 4.523 4.527 0.002 0.000 0.359 8 F C 1.150 176.888 175.800 -0.103 0.000 1.147 8 F CA 0.489 58.445 58.000 -0.073 0.000 1.341 8 F CB 0.383 39.291 39.000 -0.154 0.000 1.104 8 F HN 0.205 nan 8.300 nan 0.000 0.603 9 N N 1.723 120.533 118.700 0.182 0.000 2.314 9 N HA 0.050 4.791 4.740 0.003 0.000 0.294 9 N C 0.473 176.047 175.510 0.108 0.000 1.029 9 N CA -0.600 52.513 53.050 0.106 0.000 0.845 9 N CB 1.196 39.748 38.487 0.108 0.000 1.321 9 N HN 0.625 nan 8.380 nan 0.000 0.481 10 Y N 2.700 122.980 120.300 -0.033 0.000 2.193 10 Y HA -0.172 4.379 4.550 0.002 0.000 0.285 10 Y C 1.477 177.517 175.900 0.233 0.000 1.166 10 Y CA 1.914 60.053 58.100 0.066 0.000 1.181 10 Y CB 0.236 38.724 38.460 0.048 0.000 0.976 10 Y HN 0.437 nan 8.280 nan 0.000 0.520 11 K N 0.447 120.917 120.400 0.116 0.000 2.487 11 K HA -0.018 4.303 4.320 0.003 0.000 0.192 11 K C -0.246 176.376 176.600 0.037 0.000 1.027 11 K CA 0.097 56.411 56.287 0.046 0.000 1.054 11 K CB -0.090 32.474 32.500 0.106 0.000 0.824 11 K HN 0.227 nan 8.250 nan 0.000 0.510 12 D N 3.108 123.561 120.400 0.088 0.000 2.455 12 D HA 0.010 4.652 4.640 0.003 0.000 0.241 12 D C -2.183 174.130 176.300 0.022 0.000 1.138 12 D CA -1.356 52.702 54.000 0.097 0.000 0.877 12 D CB 0.558 41.481 40.800 0.204 0.000 1.187 12 D HN 0.084 nan 8.370 nan 0.000 0.451 13 P HA -0.036 nan 4.420 nan 0.000 0.268 13 P C -0.002 177.265 177.300 -0.054 0.000 1.205 13 P CA -0.401 62.689 63.100 -0.016 0.000 0.771 13 P CB 0.546 32.249 31.700 0.005 0.000 0.858 14 V N 0.600 120.459 119.914 -0.091 0.000 2.843 14 V HA 0.120 4.241 4.120 0.003 0.000 0.305 14 V C 0.976 177.031 176.094 -0.065 0.000 1.065 14 V CA 0.189 62.408 62.300 -0.135 0.000 1.116 14 V CB -0.235 31.514 31.823 -0.123 0.000 0.968 14 V HN 0.716 nan 8.190 nan 0.000 0.487 15 N N 1.120 119.778 118.700 -0.069 0.000 2.143 15 N HA 0.325 5.066 4.740 0.003 0.000 0.222 15 N C 1.124 176.617 175.510 -0.028 0.000 1.264 15 N CA 0.314 53.344 53.050 -0.034 0.000 0.897 15 N CB 0.825 39.301 38.487 -0.017 0.000 1.092 15 N HN 1.631 nan 8.380 nan 0.000 0.516 16 G N -0.579 108.199 108.800 -0.036 0.000 2.168 16 G HA2 -0.299 3.662 3.960 0.003 0.000 0.263 16 G HA3 -0.299 3.662 3.960 0.003 0.000 0.263 16 G C 0.453 175.367 174.900 0.022 0.000 0.977 16 G CA 0.881 45.972 45.100 -0.015 0.000 0.659 16 G HN 0.287 nan 8.290 nan 0.000 0.533 17 V N 0.184 120.110 119.914 0.020 0.000 3.444 17 V HA 0.213 4.335 4.120 0.003 0.000 0.210 17 V C 1.802 177.909 176.094 0.020 0.000 1.217 17 V CA 1.591 63.915 62.300 0.040 0.000 1.302 17 V CB 0.163 31.988 31.823 0.003 0.000 1.341 17 V HN 0.387 nan 8.190 nan 0.000 0.522 18 D N -0.403 119.948 120.400 -0.082 0.000 2.433 18 D HA 0.217 4.859 4.640 0.003 0.000 0.211 18 D C 0.214 176.288 176.300 -0.376 0.000 1.114 18 D CA 0.254 54.092 54.000 -0.271 0.000 0.837 18 D CB 0.570 41.298 40.800 -0.120 0.000 0.984 18 D HN 0.435 nan 8.370 nan 0.000 0.505 19 I N 0.909 121.319 120.570 -0.267 0.000 2.503 19 I HA 0.639 4.811 4.170 0.003 0.000 0.282 19 I C -0.889 175.027 176.117 -0.334 0.000 1.059 19 I CA -0.691 60.318 61.300 -0.485 0.000 1.081 19 I CB 1.779 39.551 38.000 -0.380 0.000 1.210 19 I HN 0.045 nan 8.210 nan 0.000 0.450 20 A N 4.643 127.259 122.820 -0.340 0.000 2.610 20 A HA 0.740 5.062 4.320 0.003 0.000 0.291 20 A C -1.982 175.398 177.584 -0.340 0.000 1.086 20 A CA -0.483 51.412 52.037 -0.236 0.000 0.677 20 A CB 1.153 20.134 19.000 -0.031 0.000 1.278 20 A HN 0.440 nan 8.150 nan 0.000 0.414 21 Y N 0.737 120.945 120.300 -0.153 0.000 2.316 21 Y HA 0.555 5.106 4.550 0.002 0.000 0.331 21 Y C 0.736 176.558 175.900 -0.131 0.000 1.083 21 Y CA 0.497 58.514 58.100 -0.138 0.000 1.206 21 Y CB 1.014 39.400 38.460 -0.123 0.000 1.195 21 Y HN 0.680 nan 8.280 nan 0.000 0.497 22 I N -0.293 120.277 120.570 0.000 0.000 3.145 22 I HA 0.724 4.895 4.170 0.003 0.000 0.313 22 I C -1.512 174.591 176.117 -0.023 0.000 1.122 22 I CA -1.364 59.907 61.300 -0.048 0.000 0.987 22 I CB 2.864 40.721 38.000 -0.238 0.000 1.236 22 I HN 0.327 nan 8.210 nan 0.000 0.453 23 K N 3.315 123.704 120.400 -0.018 0.000 2.422 23 K HA 0.623 4.945 4.320 0.003 0.000 0.251 23 K C -1.091 175.452 176.600 -0.094 0.000 0.933 23 K CA -0.730 55.514 56.287 -0.072 0.000 0.798 23 K CB 3.068 35.528 32.500 -0.068 0.000 1.238 23 K HN 0.724 nan 8.250 nan 0.000 0.428 24 I N -0.795 119.720 120.570 -0.091 0.000 2.607 24 I HA 0.489 4.661 4.170 0.003 0.000 0.305 24 I C -2.188 173.830 176.117 -0.166 0.000 0.995 24 I CA -2.654 58.628 61.300 -0.030 0.000 1.148 24 I CB 1.737 39.815 38.000 0.131 0.000 1.323 24 I HN 0.380 nan 8.210 nan 0.000 0.461 25 P HA 0.093 nan 4.420 nan 0.000 0.235 25 P C -0.718 175.958 177.300 -1.040 0.000 1.765 25 P CA -0.115 62.673 63.100 -0.519 0.000 1.034 25 P CB -0.662 30.787 31.700 -0.418 0.000 1.984 26 N N 0.924 119.249 118.700 -0.625 0.000 2.314 26 N HA 0.194 4.935 4.740 0.003 0.000 0.200 26 N C 0.990 176.358 175.510 -0.237 0.000 1.135 26 N CA -0.040 52.749 53.050 -0.435 0.000 0.835 26 N CB -0.479 38.020 38.487 0.020 0.000 0.989 26 N HN 0.179 nan 8.380 nan 0.000 0.478 27 A N -2.439 120.213 122.820 -0.279 0.000 2.816 27 A HA -0.032 4.290 4.320 0.003 0.000 0.270 27 A C 0.784 178.310 177.584 -0.096 0.000 1.413 27 A CA 1.103 53.041 52.037 -0.165 0.000 0.866 27 A CB -1.844 17.081 19.000 -0.124 0.000 1.032 27 A HN 0.848 nan 8.150 nan 0.000 0.642 28 G N -2.222 106.527 108.800 -0.086 0.000 2.975 28 G HA2 0.606 4.568 3.960 0.003 0.000 0.291 28 G HA3 0.606 4.568 3.960 0.003 0.000 0.291 28 G C -1.016 173.859 174.900 -0.042 0.000 1.334 28 G CA -0.317 44.758 45.100 -0.042 0.000 0.843 28 G HN 0.353 nan 8.290 nan 0.000 0.548 29 Q N -0.071 119.721 119.800 -0.013 0.000 2.266 29 Q HA 0.670 5.012 4.340 0.003 0.000 0.261 29 Q C -0.046 175.975 176.000 0.035 0.000 0.985 29 Q CA -0.382 55.415 55.803 -0.010 0.000 0.873 29 Q CB 1.977 30.709 28.738 -0.010 0.000 1.306 29 Q HN 0.815 nan 8.270 nan 0.000 0.447 30 M N -0.777 118.841 119.600 0.030 0.000 2.643 30 M HA 0.428 4.910 4.480 0.003 0.000 0.276 30 M C -1.254 175.071 176.300 0.042 0.000 1.200 30 M CA -1.024 54.327 55.300 0.084 0.000 0.863 30 M CB 1.907 34.578 32.600 0.119 0.000 1.711 30 M HN 0.100 nan 8.290 nan 0.000 0.492 31 Q N 1.434 121.278 119.800 0.073 0.000 2.299 31 Q HA 0.543 4.885 4.340 0.003 0.000 0.246 31 Q C -2.470 173.538 176.000 0.013 0.000 0.935 31 Q CA -1.307 54.522 55.803 0.043 0.000 0.887 31 Q CB 0.938 29.713 28.738 0.061 0.000 1.223 31 Q HN 0.466 nan 8.270 nan 0.000 0.439 32 P HA -0.010 nan 4.420 nan 0.000 0.267 32 P C -0.802 176.575 177.300 0.128 0.000 1.200 32 P CA -0.053 63.084 63.100 0.061 0.000 0.772 32 P CB 0.528 32.282 31.700 0.091 0.000 0.855 33 V N -0.387 119.577 119.914 0.084 0.000 2.680 33 V HA 0.500 4.621 4.120 0.003 0.000 0.309 33 V C -0.128 175.980 176.094 0.024 0.000 1.052 33 V CA -1.272 61.086 62.300 0.096 0.000 0.908 33 V CB 1.848 33.604 31.823 -0.111 0.000 1.001 33 V HN 0.313 nan 8.190 nan 0.000 0.431 34 K N 2.486 122.822 120.400 -0.107 0.000 2.379 34 K HA 0.665 4.986 4.320 0.003 0.000 0.284 34 K C -0.110 176.325 176.600 -0.276 0.000 1.044 34 K CA 0.357 56.307 56.287 -0.562 0.000 0.974 34 K CB 0.686 32.780 32.500 -0.677 0.000 0.962 34 K HN 1.180 nan 8.250 nan 0.000 0.474 35 A N 4.231 126.813 122.820 -0.397 0.000 2.469 35 A HA 0.751 5.072 4.320 0.003 0.000 0.299 35 A C -1.543 175.800 177.584 -0.401 0.000 1.098 35 A CA -0.795 51.182 52.037 -0.099 0.000 0.737 35 A CB 0.772 19.850 19.000 0.131 0.000 1.312 35 A HN 0.625 nan 8.150 nan 0.000 0.414 36 F N 0.444 120.422 119.950 0.046 0.000 2.518 36 F HA 0.476 5.004 4.527 0.002 0.000 0.323 36 F C 0.334 175.811 175.800 -0.538 0.000 1.129 36 F CA -0.466 57.276 58.000 -0.430 0.000 0.920 36 F CB 2.368 40.973 39.000 -0.659 0.000 1.160 36 F HN 0.530 nan 8.300 nan 0.000 0.440 37 K N 4.841 124.671 120.400 -0.949 0.000 2.263 37 K HA 0.341 4.662 4.320 0.003 0.000 0.282 37 K C 0.862 177.217 176.600 -0.407 0.000 1.089 37 K CA -0.217 55.319 56.287 -1.252 0.000 0.907 37 K CB 0.418 31.842 32.500 -1.794 0.000 1.148 37 K HN 0.867 nan 8.250 nan 0.000 0.470 38 I N 0.379 120.813 120.570 -0.227 0.000 3.226 38 I HA 0.160 4.332 4.170 0.003 0.000 0.277 38 I C 0.483 176.485 176.117 -0.191 0.000 1.243 38 I CA 0.100 61.379 61.300 -0.036 0.000 1.459 38 I CB 0.000 37.962 38.000 -0.064 0.000 1.093 38 I HN 0.504 nan 8.210 nan 0.000 0.453 39 H N 1.274 120.096 119.070 -0.414 0.000 3.024 39 H HA 0.230 4.787 4.556 0.003 0.000 0.324 39 H C -1.248 173.865 175.328 -0.359 0.000 1.347 39 H CA -0.862 54.877 56.048 -0.515 0.000 1.182 39 H CB 1.488 30.706 29.762 -0.907 0.000 1.889 39 H HN 0.065 nan 8.280 nan 0.000 0.528 40 N N 2.632 121.044 118.700 -0.480 0.000 2.294 40 N HA -0.073 4.669 4.740 0.003 0.000 0.263 40 N C 0.180 175.725 175.510 0.058 0.000 1.281 40 N CA 1.080 54.023 53.050 -0.178 0.000 0.846 40 N CB 0.256 38.620 38.487 -0.205 0.000 1.061 40 N HN 0.599 nan 8.380 nan 0.000 0.478 41 K N 0.878 121.324 120.400 0.077 0.000 3.472 41 K HA -0.199 4.122 4.320 0.003 0.000 0.315 41 K C -0.629 176.089 176.600 0.197 0.000 1.320 41 K CA 0.935 57.322 56.287 0.167 0.000 0.962 41 K CB -2.118 30.470 32.500 0.147 0.000 1.251 41 K HN 0.617 nan 8.250 nan 0.000 0.443 42 I N 0.064 120.700 120.570 0.111 0.000 2.447 42 I HA 0.372 4.544 4.170 0.003 0.000 0.287 42 I C -0.358 175.764 176.117 0.009 0.000 1.023 42 I CA -0.744 60.613 61.300 0.096 0.000 1.083 42 I CB 1.133 39.133 38.000 -0.001 0.000 1.245 42 I HN -0.083 nan 8.210 nan 0.000 0.434 43 W N 4.986 126.278 121.300 -0.013 0.000 2.799 43 W HA 0.725 5.387 4.660 0.002 0.000 0.349 43 W C -0.912 175.645 176.519 0.063 0.000 1.100 43 W CA -0.729 56.622 57.345 0.011 0.000 1.174 43 W CB 1.691 31.151 29.460 -0.001 0.000 1.427 43 W HN -0.039 nan 8.180 nan 0.000 0.547 44 V N 3.584 123.727 119.914 0.380 0.000 2.531 44 V HA 0.448 4.570 4.120 0.003 0.000 0.301 44 V C -0.534 175.822 176.094 0.437 0.000 1.034 44 V CA -0.959 61.567 62.300 0.377 0.000 0.865 44 V CB 1.529 33.547 31.823 0.325 0.000 0.995 44 V HN 0.353 nan 8.190 nan 0.000 0.424 45 I N 6.433 127.237 120.570 0.390 0.000 2.405 45 I HA 0.337 4.509 4.170 0.003 0.000 0.280 45 I C -2.355 173.903 176.117 0.235 0.000 1.027 45 I CA -1.811 59.680 61.300 0.318 0.000 1.161 45 I CB 2.230 40.382 38.000 0.252 0.000 1.300 45 I HN 0.432 nan 8.210 nan 0.000 0.463 46 P HA 0.128 nan 4.420 nan 0.000 0.225 46 P C -0.673 176.491 177.300 -0.226 0.000 1.768 46 P CA 0.329 63.330 63.100 -0.164 0.000 0.943 46 P CB 0.016 31.733 31.700 0.028 0.000 1.936 47 E N 0.828 120.952 120.200 -0.127 0.000 2.367 47 E HA 0.357 4.709 4.350 0.003 0.000 0.273 47 E C -0.002 176.590 176.600 -0.014 0.000 0.903 47 E CA -0.960 55.434 56.400 -0.010 0.000 0.764 47 E CB 1.701 31.555 29.700 0.257 0.000 1.252 47 E HN 0.039 nan 8.360 nan 0.000 0.446 48 R N 1.183 121.665 120.500 -0.029 0.000 2.590 48 R HA 0.079 4.421 4.340 0.003 0.000 0.274 48 R C -0.134 176.167 176.300 0.002 0.000 1.061 48 R CA -0.244 55.849 56.100 -0.012 0.000 1.081 48 R CB 0.051 30.332 30.300 -0.032 0.000 0.984 48 R HN 0.413 nan 8.270 nan 0.000 0.448 49 D N 1.633 122.058 120.400 0.041 0.000 2.383 49 D HA 0.007 4.648 4.640 0.003 0.000 0.245 49 D C 0.288 176.483 176.300 -0.175 0.000 1.263 49 D CA 0.092 54.106 54.000 0.023 0.000 0.936 49 D CB 0.375 41.254 40.800 0.131 0.000 1.053 49 D HN 0.510 nan 8.370 nan 0.000 0.507 50 T N 0.275 114.471 114.554 -0.596 0.000 3.228 50 T HA 0.189 4.540 4.350 0.003 0.000 0.278 50 T C 0.815 175.116 174.700 -0.666 0.000 1.014 50 T CA -0.385 61.360 62.100 -0.591 0.000 0.904 50 T CB -0.447 68.047 68.868 -0.623 0.000 1.110 50 T HN 0.170 nan 8.240 nan 0.000 0.541 51 F N 1.456 121.434 119.950 0.047 0.000 2.557 51 F HA 0.186 4.714 4.527 0.002 0.000 0.278 51 F C 2.734 178.569 175.800 0.059 0.000 1.051 51 F CA 0.529 58.559 58.000 0.050 0.000 1.357 51 F CB -0.800 38.237 39.000 0.061 0.000 1.104 51 F HN 0.236 nan 8.300 nan 0.000 0.654 52 T N -1.804 112.851 114.554 0.169 0.000 2.881 52 T HA -0.123 4.228 4.350 0.003 0.000 0.270 52 T C 0.769 175.513 174.700 0.074 0.000 1.068 52 T CA 1.194 63.307 62.100 0.022 0.000 1.131 52 T CB -0.318 68.386 68.868 -0.274 0.000 0.871 52 T HN 0.093 nan 8.240 nan 0.000 0.479 53 N N 1.557 120.288 118.700 0.052 0.000 2.576 53 N HA 0.271 5.013 4.740 0.003 0.000 0.269 53 N C -2.325 173.203 175.510 0.030 0.000 1.058 53 N CA -2.037 51.039 53.050 0.044 0.000 0.860 53 N CB 2.306 40.803 38.487 0.017 0.000 1.249 53 N HN 0.008 nan 8.380 nan 0.000 0.525 54 P HA -0.094 nan 4.420 nan 0.000 0.223 54 P C 0.122 177.425 177.300 0.005 0.000 1.144 54 P CA 1.141 64.256 63.100 0.024 0.000 0.783 54 P CB 0.508 32.230 31.700 0.035 0.000 0.771 55 E N -0.059 120.146 120.200 0.009 0.000 2.437 55 E HA 0.052 4.404 4.350 0.003 0.000 0.189 55 E C 0.261 176.860 176.600 -0.002 0.000 1.054 55 E CA 0.117 56.519 56.400 0.003 0.000 0.874 55 E CB 0.031 29.737 29.700 0.009 0.000 1.011 55 E HN 0.446 nan 8.360 nan 0.000 0.474 56 E N -0.182 120.012 120.200 -0.010 0.000 4.017 56 E HA 0.118 4.469 4.350 0.003 0.000 0.205 56 E C 0.464 177.037 176.600 -0.044 0.000 1.054 56 E CA -0.258 56.134 56.400 -0.013 0.000 1.398 56 E CB 1.118 30.819 29.700 0.001 0.000 1.164 56 E HN 0.190 nan 8.360 nan 0.000 0.445 57 G N 0.559 109.327 108.800 -0.054 0.000 3.189 57 G HA2 -0.054 3.907 3.960 0.003 0.000 0.225 57 G HA3 -0.054 3.907 3.960 0.003 0.000 0.225 57 G C 0.192 175.052 174.900 -0.067 0.000 1.159 57 G CA -0.116 44.929 45.100 -0.092 0.000 0.763 57 G HN 0.065 nan 8.290 nan 0.000 0.549 58 D N 0.547 120.924 120.400 -0.038 0.000 2.373 58 D HA 0.312 4.953 4.640 0.003 0.000 0.227 58 D C 1.297 177.592 176.300 -0.007 0.000 1.091 58 D CA -0.506 53.477 54.000 -0.028 0.000 0.840 58 D CB 1.256 42.039 40.800 -0.029 0.000 1.060 58 D HN -0.012 nan 8.370 nan 0.000 0.502 59 L N 2.609 123.831 121.223 -0.002 0.000 2.529 59 L HA 0.185 4.527 4.340 0.003 0.000 0.223 59 L C 0.719 177.610 176.870 0.035 0.000 1.113 59 L CA -0.057 54.805 54.840 0.036 0.000 0.861 59 L CB -0.315 41.762 42.059 0.030 0.000 1.012 59 L HN 0.285 nan 8.230 nan 0.000 0.461 60 N N 2.795 121.487 118.700 -0.013 0.000 2.454 60 N HA 0.069 4.811 4.740 0.003 0.000 0.260 60 N C -2.234 173.200 175.510 -0.127 0.000 1.218 60 N CA -1.061 51.960 53.050 -0.048 0.000 0.904 60 N CB 0.439 38.895 38.487 -0.052 0.000 1.065 60 N HN -0.004 nan 8.380 nan 0.000 0.462 61 P HA 0.246 nan 4.420 nan 0.000 0.282 61 P C -2.489 174.620 177.300 -0.319 0.000 1.262 61 P CA -1.024 61.839 63.100 -0.394 0.000 0.773 61 P CB 0.682 32.224 31.700 -0.263 0.000 0.879 62 P HA 0.166 nan 4.420 nan 0.000 0.272 62 P C -2.068 175.123 177.300 -0.181 0.000 1.254 62 P CA -0.933 62.025 63.100 -0.237 0.000 0.795 62 P CB -1.171 30.385 31.700 -0.239 0.000 1.022 63 P HA -0.045 nan 4.420 nan 0.000 0.269 63 P C 0.610 177.860 177.300 -0.083 0.000 1.217 63 P CA 0.116 63.163 63.100 -0.088 0.000 0.783 63 P CB 0.708 32.369 31.700 -0.065 0.000 0.898 64 E N 1.543 121.706 120.200 -0.060 0.000 2.219 64 E HA -0.185 4.167 4.350 0.003 0.000 0.198 64 E C 0.854 177.430 176.600 -0.040 0.000 0.998 64 E CA 1.011 57.384 56.400 -0.045 0.000 0.818 64 E CB -0.310 29.372 29.700 -0.030 0.000 0.741 64 E HN 0.532 nan 8.360 nan 0.000 0.477 65 A N 0.318 123.113 122.820 -0.042 0.000 3.202 65 A HA 0.192 4.514 4.320 0.003 0.000 0.258 65 A C 0.847 178.405 177.584 -0.043 0.000 1.572 65 A CA -0.043 51.973 52.037 -0.036 0.000 1.241 65 A CB -0.007 18.974 19.000 -0.031 0.000 1.127 65 A HN 0.121 nan 8.150 nan 0.000 0.648 66 K N -0.823 119.548 120.400 -0.050 0.000 2.532 66 K HA 0.066 4.388 4.320 0.003 0.000 0.169 66 K C 0.002 176.573 176.600 -0.048 0.000 1.870 66 K CA 0.297 56.550 56.287 -0.057 0.000 1.217 66 K CB 0.050 32.500 32.500 -0.084 0.000 1.863 66 K HN 0.514 nan 8.250 nan 0.000 0.566 67 Q N 1.956 121.731 119.800 -0.041 0.000 2.271 67 Q HA 0.125 4.467 4.340 0.003 0.000 0.273 67 Q C 0.799 176.813 176.000 0.023 0.000 1.051 67 Q CA 0.026 55.840 55.803 0.020 0.000 0.901 67 Q CB 1.204 29.973 28.738 0.052 0.000 1.174 67 Q HN 0.244 nan 8.270 nan 0.000 0.385 68 V N 1.561 121.493 119.914 0.030 0.000 4.519 68 V HA 0.161 4.283 4.120 0.003 0.000 0.264 68 V C -1.797 174.260 176.094 -0.061 0.000 0.975 68 V CA -0.428 61.858 62.300 -0.023 0.000 0.704 68 V CB -1.119 30.683 31.823 -0.036 0.000 1.119 68 V HN 0.636 nan 8.190 nan 0.000 0.345 69 P HA 0.237 nan 4.420 nan 0.000 0.197 69 P C 0.117 177.210 177.300 -0.344 0.000 1.188 69 P CA 0.067 62.990 63.100 -0.295 0.000 0.873 69 P CB -0.081 31.327 31.700 -0.487 0.000 0.712 70 V N 1.430 121.011 119.914 -0.554 0.000 2.326 70 V HA 0.356 4.477 4.120 0.003 0.000 0.249 70 V C 0.189 175.999 176.094 -0.473 0.000 1.114 70 V CA 0.348 62.135 62.300 -0.855 0.000 1.028 70 V CB -1.475 29.885 31.823 -0.771 0.000 1.170 70 V HN 0.400 nan 8.190 nan 0.000 0.494 71 S N 4.102 119.658 115.700 -0.239 0.000 2.565 71 S HA 0.703 5.175 4.470 0.003 0.000 0.274 71 S C -1.524 173.099 174.600 0.037 0.000 1.144 71 S CA -0.839 57.270 58.200 -0.152 0.000 0.849 71 S CB 1.983 65.106 63.200 -0.128 0.000 1.103 71 S HN 0.518 nan 8.310 nan 0.000 0.455 72 Y N 1.229 121.322 120.300 -0.345 0.000 2.401 72 Y HA 0.661 5.213 4.550 0.003 0.000 0.330 72 Y C -2.319 173.306 175.900 -0.458 0.000 1.071 72 Y CA -0.832 57.121 58.100 -0.244 0.000 1.049 72 Y CB 1.263 39.621 38.460 -0.170 0.000 1.239 72 Y HN 0.834 nan 8.280 nan 0.000 0.437 73 Y N 4.029 123.908 120.300 -0.701 0.000 2.429 73 Y HA 0.541 5.093 4.550 0.003 0.000 0.342 73 Y C -0.623 174.898 175.900 -0.632 0.000 1.004 73 Y CA -0.874 56.926 58.100 -0.500 0.000 1.075 73 Y CB 1.979 40.283 38.460 -0.259 0.000 1.214 73 Y HN 0.571 nan 8.280 nan 0.000 0.455 74 D N 0.347 120.647 120.400 -0.166 0.000 2.362 74 D HA 0.058 4.700 4.640 0.003 0.000 0.232 74 D C 0.287 176.640 176.300 0.087 0.000 1.329 74 D CA -0.141 53.833 54.000 -0.044 0.000 0.944 74 D CB 0.581 41.402 40.800 0.035 0.000 1.471 74 D HN 0.438 nan 8.370 nan 0.000 0.533 75 S N 1.017 116.757 115.700 0.066 0.000 2.465 75 S HA -0.189 4.282 4.470 0.003 0.000 0.241 75 S C 1.690 176.337 174.600 0.078 0.000 1.000 75 S CA 1.644 59.885 58.200 0.068 0.000 0.964 75 S CB -0.524 62.696 63.200 0.033 0.000 0.763 75 S HN 0.531 nan 8.310 nan 0.000 0.512 76 T N -2.641 111.973 114.554 0.101 0.000 3.081 76 T HA 0.129 4.481 4.350 0.003 0.000 0.255 76 T C 0.483 175.263 174.700 0.134 0.000 1.113 76 T CA -0.421 61.736 62.100 0.096 0.000 1.082 76 T CB -0.737 68.186 68.868 0.091 0.000 0.939 76 T HN 0.426 nan 8.240 nan 0.000 0.506 77 Y N 2.717 123.077 120.300 0.100 0.000 2.717 77 Y HA 0.335 4.886 4.550 0.003 0.000 0.330 77 Y C 0.677 176.633 175.900 0.094 0.000 1.217 77 Y CA -1.684 56.504 58.100 0.146 0.000 1.506 77 Y CB 0.049 38.662 38.460 0.255 0.000 1.268 77 Y HN 0.188 nan 8.280 nan 0.000 0.561 78 L N 4.706 125.500 121.223 -0.714 0.000 3.598 78 L HA -0.280 4.061 4.340 0.003 0.000 0.422 78 L C 0.678 177.354 176.870 -0.323 0.000 1.262 78 L CA 1.571 55.995 54.840 -0.693 0.000 0.889 78 L CB -1.850 39.586 42.059 -1.038 0.000 1.857 78 L HN 0.791 nan 8.230 nan 0.000 0.858 79 S N -4.004 111.591 115.700 -0.175 0.000 2.526 79 S HA 0.333 4.804 4.470 0.003 0.000 0.220 79 S C 0.756 175.317 174.600 -0.066 0.000 1.017 79 S CA 0.332 58.479 58.200 -0.088 0.000 0.930 79 S CB 0.331 63.513 63.200 -0.030 0.000 0.856 79 S HN 0.785 nan 8.310 nan 0.000 0.497 80 T N -0.649 113.855 114.554 -0.083 0.000 2.952 80 T HA 0.496 4.848 4.350 0.003 0.000 0.286 80 T C 0.052 174.688 174.700 -0.107 0.000 1.024 80 T CA -0.557 61.511 62.100 -0.052 0.000 1.029 80 T CB 1.310 70.168 68.868 -0.017 0.000 1.094 80 T HN -0.182 nan 8.240 nan 0.000 0.515 81 D N 0.683 121.057 120.400 -0.044 0.000 2.144 81 D HA -0.110 4.532 4.640 0.003 0.000 0.199 81 D C 1.861 178.124 176.300 -0.061 0.000 0.984 81 D CA 1.223 55.197 54.000 -0.044 0.000 0.834 81 D CB -0.346 40.546 40.800 0.153 0.000 0.955 81 D HN 0.679 nan 8.370 nan 0.000 0.465 82 N N 0.914 119.607 118.700 -0.012 0.000 2.166 82 N HA -0.150 4.592 4.740 0.003 0.000 0.186 82 N C 1.464 176.958 175.510 -0.027 0.000 1.019 82 N CA 1.112 54.163 53.050 0.002 0.000 0.856 82 N CB 0.076 38.574 38.487 0.017 0.000 0.993 82 N HN 0.199 nan 8.380 nan 0.000 0.426 83 E N -0.114 120.052 120.200 -0.057 0.000 2.106 83 E HA -0.130 4.222 4.350 0.003 0.000 0.192 83 E C 1.757 178.301 176.600 -0.093 0.000 0.984 83 E CA 0.924 57.292 56.400 -0.053 0.000 0.806 83 E CB 0.030 29.676 29.700 -0.090 0.000 0.750 83 E HN 0.419 nan 8.360 nan 0.000 0.458 84 K N 0.597 120.843 120.400 -0.257 0.000 2.148 84 K HA -0.150 4.172 4.320 0.003 0.000 0.204 84 K C 1.824 178.318 176.600 -0.177 0.000 1.050 84 K CA 1.333 57.385 56.287 -0.391 0.000 0.942 84 K CB -0.040 31.822 32.500 -1.063 0.000 0.724 84 K HN 0.026 nan 8.250 nan 0.000 0.446 85 D N 1.063 121.403 120.400 -0.100 0.000 2.097 85 D HA -0.160 4.481 4.640 0.003 0.000 0.197 85 D C 1.693 178.015 176.300 0.037 0.000 0.984 85 D CA 1.111 55.140 54.000 0.048 0.000 0.826 85 D CB -0.063 40.789 40.800 0.087 0.000 0.973 85 D HN 0.104 nan 8.370 nan 0.000 0.460 86 N N -1.405 117.315 118.700 0.034 0.000 2.244 86 N HA -0.202 4.539 4.740 0.003 0.000 0.183 86 N C 1.752 177.298 175.510 0.059 0.000 1.016 86 N CA 0.573 53.643 53.050 0.034 0.000 0.866 86 N CB -0.098 38.405 38.487 0.028 0.000 0.980 86 N HN 0.288 nan 8.380 nan 0.000 0.430 87 Y N 1.368 121.653 120.300 -0.024 0.000 2.145 87 Y HA -0.190 4.362 4.550 0.003 0.000 0.286 87 Y C 2.321 178.238 175.900 0.029 0.000 1.145 87 Y CA 1.132 59.241 58.100 0.015 0.000 1.148 87 Y CB -0.471 37.989 38.460 0.000 0.000 0.981 87 Y HN 0.020 nan 8.280 nan 0.000 0.507 88 L N 1.120 122.449 121.223 0.178 0.000 2.012 88 L HA -0.212 4.129 4.340 0.003 0.000 0.210 88 L C 2.111 178.979 176.870 -0.003 0.000 1.073 88 L CA 2.001 56.877 54.840 0.061 0.000 0.748 88 L CB -0.756 41.246 42.059 -0.095 0.000 0.891 88 L HN 0.156 nan 8.230 nan 0.000 0.431 89 K N -0.872 119.525 120.400 -0.006 0.000 2.148 89 K HA -0.054 4.268 4.320 0.003 0.000 0.204 89 K C 1.991 178.572 176.600 -0.031 0.000 1.050 89 K CA 1.055 57.337 56.287 -0.008 0.000 0.942 89 K CB -0.596 31.901 32.500 -0.005 0.000 0.724 89 K HN 0.552 nan 8.250 nan 0.000 0.446 90 G N 0.914 109.670 108.800 -0.073 0.000 2.404 90 G HA2 -0.185 3.777 3.960 0.003 0.000 0.215 90 G HA3 -0.185 3.777 3.960 0.003 0.000 0.215 90 G C 1.578 176.422 174.900 -0.094 0.000 1.174 90 G CA 0.463 45.491 45.100 -0.120 0.000 0.780 90 G HN 0.070 nan 8.290 nan 0.000 0.537 91 V N 1.890 121.739 119.914 -0.108 0.000 2.343 91 V HA -0.199 3.922 4.120 0.003 0.000 0.247 91 V C 3.386 179.593 176.094 0.188 0.000 1.051 91 V CA 2.487 64.798 62.300 0.018 0.000 1.036 91 V CB -0.964 30.857 31.823 -0.004 0.000 0.654 91 V HN 0.666 nan 8.190 nan 0.000 0.451 92 T N -1.422 113.215 114.554 0.139 0.000 2.746 92 T HA -0.301 4.051 4.350 0.003 0.000 0.267 92 T C 1.878 176.668 174.700 0.150 0.000 1.039 92 T CA 1.831 64.035 62.100 0.173 0.000 1.142 92 T CB -0.336 68.587 68.868 0.091 0.000 0.866 92 T HN 0.432 nan 8.240 nan 0.000 0.444 93 K N 0.745 121.182 120.400 0.063 0.000 2.057 93 K HA 0.055 4.376 4.320 0.003 0.000 0.207 93 K C 2.346 178.963 176.600 0.029 0.000 1.049 93 K CA 1.114 57.421 56.287 0.033 0.000 0.931 93 K CB -0.373 32.124 32.500 -0.006 0.000 0.714 93 K HN 0.399 nan 8.250 nan 0.000 0.440 94 L N -0.341 120.875 121.223 -0.012 0.000 2.093 94 L HA -0.123 4.219 4.340 0.003 0.000 0.208 94 L C 2.138 178.926 176.870 -0.137 0.000 1.085 94 L CA 0.956 55.735 54.840 -0.102 0.000 0.755 94 L CB -0.366 41.578 42.059 -0.191 0.000 0.904 94 L HN 0.148 nan 8.230 nan 0.000 0.435 95 F N 0.464 120.356 119.950 -0.097 0.000 2.171 95 F HA -0.185 4.344 4.527 0.003 0.000 0.300 95 F C 2.689 178.437 175.800 -0.087 0.000 1.090 95 F CA 1.165 59.081 58.000 -0.140 0.000 1.293 95 F CB -0.058 38.905 39.000 -0.061 0.000 1.013 95 F HN 0.049 nan 8.300 nan 0.000 0.486 96 E N -0.048 120.261 120.200 0.181 0.000 2.072 96 E HA -0.210 4.142 4.350 0.003 0.000 0.191 96 E C 2.211 178.867 176.600 0.093 0.000 0.985 96 E CA 0.841 57.335 56.400 0.157 0.000 0.801 96 E CB -0.485 29.270 29.700 0.092 0.000 0.750 96 E HN 0.375 nan 8.360 nan 0.000 0.452 97 R N 0.738 121.254 120.500 0.026 0.000 2.081 97 R HA -0.075 4.266 4.340 0.003 0.000 0.235 97 R C 2.448 178.874 176.300 0.209 0.000 1.131 97 R CA 1.115 57.230 56.100 0.026 0.000 0.960 97 R CB -0.257 30.003 30.300 -0.067 0.000 0.856 97 R HN 0.102 nan 8.270 nan 0.000 0.436 98 I N -0.436 120.224 120.570 0.150 0.000 2.202 98 I HA -0.276 3.896 4.170 0.003 0.000 0.242 98 I C 2.006 178.206 176.117 0.137 0.000 1.091 98 I CA 1.127 62.550 61.300 0.205 0.000 1.368 98 I CB -0.342 37.598 38.000 -0.101 0.000 1.058 98 I HN 0.243 nan 8.210 nan 0.000 0.410 99 Y N 1.661 121.914 120.300 -0.078 0.000 2.352 99 Y HA -0.237 4.315 4.550 0.003 0.000 0.292 99 Y C 2.793 178.705 175.900 0.019 0.000 1.136 99 Y CA 1.209 59.255 58.100 -0.091 0.000 1.227 99 Y CB -0.326 38.069 38.460 -0.109 0.000 0.991 99 Y HN 0.245 nan 8.280 nan 0.000 0.545 100 S N -1.136 114.613 115.700 0.082 0.000 2.507 100 S HA -0.042 4.429 4.470 0.003 0.000 0.235 100 S C 0.917 175.542 174.600 0.042 0.000 0.988 100 S CA 0.402 58.636 58.200 0.057 0.000 0.944 100 S CB -1.246 62.026 63.200 0.119 0.000 0.762 100 S HN 0.443 nan 8.310 nan 0.000 0.526 101 T N -1.322 113.243 114.554 0.019 0.000 2.929 101 T HA 0.430 4.782 4.350 0.003 0.000 0.284 101 T C 0.223 174.833 174.700 -0.149 0.000 1.014 101 T CA -0.722 61.379 62.100 0.002 0.000 1.051 101 T CB 1.391 70.224 68.868 -0.058 0.000 1.028 101 T HN -0.113 nan 8.240 nan 0.000 0.485 102 D N 0.392 120.735 120.400 -0.094 0.000 2.117 102 D HA -0.086 4.556 4.640 0.003 0.000 0.197 102 D C 1.882 177.954 176.300 -0.381 0.000 0.987 102 D CA 0.825 54.726 54.000 -0.164 0.000 0.829 102 D CB -0.088 40.718 40.800 0.010 0.000 0.961 102 D HN 0.431 nan 8.370 nan 0.000 0.460 103 L N 0.837 121.542 121.223 -0.862 0.000 2.046 103 L HA -0.015 4.327 4.340 0.003 0.000 0.208 103 L C 2.240 178.759 176.870 -0.585 0.000 1.077 103 L CA 2.022 56.264 54.840 -0.997 0.000 0.747 103 L CB -0.876 40.008 42.059 -1.959 0.000 0.896 103 L HN 0.035 nan 8.230 nan 0.000 0.432 104 G N -1.044 107.548 108.800 -0.347 0.000 2.408 104 G HA2 -0.289 3.673 3.960 0.003 0.000 0.217 104 G HA3 -0.289 3.673 3.960 0.003 0.000 0.217 104 G C 1.792 176.629 174.900 -0.106 0.000 1.150 104 G CA 0.704 45.801 45.100 -0.006 0.000 0.776 104 G HN 0.422 nan 8.290 nan 0.000 0.542 105 R N -0.310 120.085 120.500 -0.174 0.000 2.081 105 R HA 0.036 4.378 4.340 0.003 0.000 0.235 105 R C 2.514 178.785 176.300 -0.048 0.000 1.131 105 R CA 1.365 57.381 56.100 -0.141 0.000 0.960 105 R CB -0.280 29.811 30.300 -0.349 0.000 0.856 105 R HN 0.376 nan 8.270 nan 0.000 0.436 106 M N 0.353 119.881 119.600 -0.119 0.000 2.099 106 M HA -0.154 4.328 4.480 0.003 0.000 0.262 106 M C 2.249 178.450 176.300 -0.165 0.000 1.067 106 M CA 1.236 56.510 55.300 -0.043 0.000 1.124 106 M CB -0.350 32.276 32.600 0.042 0.000 1.353 106 M HN 0.212 nan 8.290 nan 0.000 0.410 107 L N 0.753 121.654 121.223 -0.537 0.000 2.012 107 L HA -0.156 4.186 4.340 0.003 0.000 0.210 107 L C 2.076 178.753 176.870 -0.321 0.000 1.073 107 L CA 1.895 56.212 54.840 -0.870 0.000 0.748 107 L CB -0.648 40.955 42.059 -0.762 0.000 0.891 107 L HN 0.253 nan 8.230 nan 0.000 0.431 108 L N -1.119 119.995 121.223 -0.180 0.000 2.131 108 L HA -0.186 4.156 4.340 0.003 0.000 0.210 108 L C 2.320 179.229 176.870 0.065 0.000 1.092 108 L CA 1.563 56.351 54.840 -0.087 0.000 0.759 108 L CB -0.916 40.983 42.059 -0.266 0.000 0.903 108 L HN 0.310 nan 8.230 nan 0.000 0.435 109 T N -1.220 113.395 114.554 0.102 0.000 2.777 109 T HA -0.150 4.202 4.350 0.003 0.000 0.266 109 T C 2.156 176.946 174.700 0.150 0.000 1.040 109 T CA 1.610 63.806 62.100 0.159 0.000 1.141 109 T CB -0.072 68.888 68.868 0.154 0.000 0.868 109 T HN 0.248 nan 8.240 nan 0.000 0.444 110 S N 1.021 116.801 115.700 0.134 0.000 2.382 110 S HA 0.009 4.481 4.470 0.003 0.000 0.228 110 S C 2.029 176.811 174.600 0.304 0.000 1.027 110 S CA 0.829 59.160 58.200 0.218 0.000 0.991 110 S CB -0.398 62.930 63.200 0.213 0.000 0.823 110 S HN 0.408 nan 8.310 nan 0.000 0.469 111 I N 0.927 121.611 120.570 0.191 0.000 2.226 111 I HA -0.134 4.038 4.170 0.003 0.000 0.245 111 I C 2.112 178.327 176.117 0.165 0.000 1.100 111 I CA 0.935 62.349 61.300 0.190 0.000 1.374 111 I CB -0.377 37.690 38.000 0.111 0.000 1.057 111 I HN 0.152 nan 8.210 nan 0.000 0.413 112 V N 0.796 120.806 119.914 0.161 0.000 2.427 112 V HA -0.231 3.891 4.120 0.003 0.000 0.248 112 V C 2.367 178.526 176.094 0.110 0.000 1.051 112 V CA 1.725 64.117 62.300 0.153 0.000 1.048 112 V CB -0.743 31.198 31.823 0.197 0.000 0.666 112 V HN 0.382 nan 8.190 nan 0.000 0.456 113 R N 0.422 120.993 120.500 0.119 0.000 2.236 113 R HA 0.047 4.389 4.340 0.003 0.000 0.208 113 R C 1.783 178.074 176.300 -0.015 0.000 1.036 113 R CA 0.745 56.885 56.100 0.067 0.000 1.001 113 R CB -0.333 30.037 30.300 0.117 0.000 0.896 113 R HN 0.515 nan 8.270 nan 0.000 0.464 114 G N 1.457 110.244 108.800 -0.022 0.000 3.471 114 G HA2 0.108 4.070 3.960 0.003 0.000 0.254 114 G HA3 0.108 4.070 3.960 0.003 0.000 0.254 114 G C 0.171 174.950 174.900 -0.202 0.000 1.199 114 G CA -0.397 44.481 45.100 -0.370 0.000 1.683 114 G HN 0.131 nan 8.290 nan 0.000 0.625 115 I N 1.053 121.577 120.570 -0.077 0.000 2.741 115 I HA 0.016 4.188 4.170 0.003 0.000 0.288 115 I C -1.790 174.472 176.117 0.240 0.000 1.192 115 I CA -1.311 60.036 61.300 0.079 0.000 1.426 115 I CB 0.908 38.924 38.000 0.026 0.000 1.367 115 I HN 0.060 nan 8.210 nan 0.000 0.563 116 P HA -0.089 nan 4.420 nan 0.000 0.264 116 P C -0.349 177.220 177.300 0.449 0.000 1.193 116 P CA -0.018 63.261 63.100 0.298 0.000 0.763 116 P CB 0.269 32.118 31.700 0.249 0.000 0.810 117 F N 3.643 123.652 119.950 0.097 0.000 2.563 117 F HA 0.102 4.631 4.527 0.003 0.000 0.363 117 F C -0.059 175.711 175.800 -0.049 0.000 1.123 117 F CA -0.133 57.669 58.000 -0.331 0.000 1.307 117 F CB 0.205 38.764 39.000 -0.734 0.000 1.115 117 F HN 0.343 nan 8.300 nan 0.000 0.592 118 W N 5.790 126.334 121.300 -1.261 0.000 2.081 118 W HA 0.384 5.045 4.660 0.003 0.000 0.433 118 W C 0.762 176.690 176.519 -0.985 0.000 0.876 118 W CA -0.754 56.138 57.345 -0.755 0.000 1.631 118 W CB 0.508 29.715 29.460 -0.422 0.000 1.757 118 W HN 0.663 nan 8.180 nan 0.000 0.298 119 G N 0.327 108.907 108.800 -0.367 0.000 4.144 119 G HA2 0.271 4.232 3.960 0.003 0.000 0.297 119 G HA3 0.271 4.232 3.960 0.003 0.000 0.297 119 G C 1.013 175.978 174.900 0.108 0.000 1.090 119 G CA -0.072 44.995 45.100 -0.054 0.000 0.870 119 G HN 0.490 nan 8.290 nan 0.000 0.532 120 G N 0.027 108.837 108.800 0.017 0.000 3.141 120 G HA2 0.249 4.211 3.960 0.003 0.000 0.218 120 G HA3 0.249 4.211 3.960 0.003 0.000 0.218 120 G C 0.705 175.638 174.900 0.056 0.000 1.170 120 G CA 0.298 45.437 45.100 0.065 0.000 0.769 120 G HN 0.461 nan 8.290 nan 0.000 0.546 121 S N -0.709 115.018 115.700 0.045 0.000 2.580 121 S HA 0.315 4.786 4.470 0.003 0.000 0.274 121 S C 1.555 176.196 174.600 0.069 0.000 1.329 121 S CA 0.335 58.565 58.200 0.050 0.000 1.036 121 S CB 1.427 64.659 63.200 0.054 0.000 0.919 121 S HN 0.124 nan 8.310 nan 0.000 0.515 122 T N 3.679 118.268 114.554 0.058 0.000 3.051 122 T HA 0.266 4.618 4.350 0.003 0.000 0.255 122 T C 0.420 175.153 174.700 0.054 0.000 1.085 122 T CA 0.190 62.325 62.100 0.059 0.000 1.109 122 T CB -0.154 68.742 68.868 0.047 0.000 0.921 122 T HN 0.510 nan 8.240 nan 0.000 0.488 123 I N 3.156 123.756 120.570 0.051 0.000 2.377 123 I HA 0.307 4.479 4.170 0.003 0.000 0.293 123 I C 0.724 176.875 176.117 0.057 0.000 0.987 123 I CA -0.890 60.439 61.300 0.049 0.000 1.185 123 I CB 1.380 39.406 38.000 0.042 0.000 1.341 123 I HN 0.280 nan 8.210 nan 0.000 0.455 124 D N 1.855 122.289 120.400 0.056 0.000 2.378 124 D HA -0.150 4.491 4.640 0.003 0.000 0.227 124 D C 1.366 177.703 176.300 0.061 0.000 1.012 124 D CA 0.589 54.627 54.000 0.063 0.000 0.905 124 D CB 0.052 40.885 40.800 0.056 0.000 0.895 124 D HN 0.503 nan 8.370 nan 0.000 0.532 125 T N -0.808 113.779 114.554 0.054 0.000 3.107 125 T HA 0.024 4.376 4.350 0.003 0.000 0.249 125 T C -0.096 174.640 174.700 0.060 0.000 1.096 125 T CA -0.203 61.929 62.100 0.053 0.000 1.012 125 T CB -0.225 68.668 68.868 0.043 0.000 0.977 125 T HN 0.533 nan 8.240 nan 0.000 0.527 126 E N 0.418 120.659 120.200 0.068 0.000 2.331 126 E HA 0.470 4.822 4.350 0.003 0.000 0.275 126 E C -1.477 175.179 176.600 0.093 0.000 0.895 126 E CA -1.017 55.431 56.400 0.080 0.000 0.753 126 E CB 1.309 31.053 29.700 0.074 0.000 1.216 126 E HN 0.139 nan 8.360 nan 0.000 0.434 127 L N 2.257 123.555 121.223 0.125 0.000 2.289 127 L HA 0.538 4.880 4.340 0.003 0.000 0.285 127 L C -0.125 176.926 176.870 0.302 0.000 1.049 127 L CA -0.604 54.334 54.840 0.163 0.000 0.804 127 L CB 1.294 43.439 42.059 0.143 0.000 1.195 127 L HN 0.577 nan 8.230 nan 0.000 0.428 128 K N 2.315 122.831 120.400 0.194 0.000 2.464 128 K HA 0.458 4.780 4.320 0.003 0.000 0.253 128 K C -1.185 175.205 176.600 -0.351 0.000 0.933 128 K CA -0.669 55.617 56.287 -0.001 0.000 0.801 128 K CB 2.782 35.253 32.500 -0.048 0.000 1.271 128 K HN 0.300 nan 8.250 nan 0.000 0.430 129 V N 5.012 124.274 119.914 -1.087 0.000 2.963 129 V HA 0.247 4.369 4.120 0.003 0.000 0.306 129 V C -0.137 175.648 176.094 -0.515 0.000 1.077 129 V CA -0.088 61.429 62.300 -1.306 0.000 1.124 129 V CB 0.617 31.486 31.823 -1.590 0.000 0.987 129 V HN 0.655 nan 8.190 nan 0.000 0.487 130 I N 5.415 125.799 120.570 -0.309 0.000 2.297 130 I HA 0.243 4.415 4.170 0.003 0.000 0.291 130 I C 1.016 177.082 176.117 -0.085 0.000 1.033 130 I CA -0.306 60.941 61.300 -0.088 0.000 1.253 130 I CB 1.293 39.333 38.000 0.067 0.000 1.396 130 I HN 0.895 nan 8.210 nan 0.000 0.476 131 D N 2.257 122.603 120.400 -0.090 0.000 2.228 131 D HA -0.248 4.393 4.640 0.003 0.000 0.203 131 D C 1.619 177.890 176.300 -0.049 0.000 0.988 131 D CA 1.644 55.591 54.000 -0.088 0.000 0.864 131 D CB -0.265 40.474 40.800 -0.101 0.000 0.928 131 D HN 0.613 nan 8.370 nan 0.000 0.469 132 T N -3.569 110.983 114.554 -0.003 0.000 3.160 132 T HA 0.008 4.359 4.350 0.003 0.000 0.257 132 T C 0.952 175.767 174.700 0.192 0.000 1.147 132 T CA -0.014 62.110 62.100 0.040 0.000 1.064 132 T CB -0.260 68.658 68.868 0.083 0.000 0.949 132 T HN 0.035 nan 8.240 nan 0.000 0.526 133 N N 0.583 119.365 118.700 0.136 0.000 2.279 133 N HA 0.278 5.020 4.740 0.003 0.000 0.226 133 N C -0.618 174.956 175.510 0.107 0.000 1.126 133 N CA -0.177 52.972 53.050 0.166 0.000 0.846 133 N CB 0.114 38.690 38.487 0.148 0.000 1.050 133 N HN 0.434 nan 8.380 nan 0.000 0.502 134 C N 0.262 119.605 119.300 0.072 0.000 3.154 134 C HA 0.708 5.169 4.460 0.003 0.000 0.312 134 C C 0.080 175.071 174.990 0.001 0.000 1.349 134 C CA -1.117 57.912 59.018 0.017 0.000 1.518 134 C CB 1.567 29.291 27.740 -0.026 0.000 1.934 134 C HN 0.307 nan 8.230 nan 0.000 0.462 135 I N -0.223 120.304 120.570 -0.070 0.000 2.892 135 I HA 0.610 4.782 4.170 0.003 0.000 0.306 135 I C -1.110 174.939 176.117 -0.113 0.000 1.078 135 I CA -0.488 60.742 61.300 -0.116 0.000 1.032 135 I CB 1.680 39.518 38.000 -0.271 0.000 1.229 135 I HN 0.441 nan 8.210 nan 0.000 0.435 136 N N 3.037 121.689 118.700 -0.080 0.000 2.444 136 N HA 0.423 5.165 4.740 0.003 0.000 0.262 136 N C -0.931 174.630 175.510 0.084 0.000 0.974 136 N CA -0.324 52.744 53.050 0.030 0.000 0.933 136 N CB 2.385 40.885 38.487 0.022 0.000 1.137 136 N HN 0.402 nan 8.380 nan 0.000 0.498 137 V N 3.633 123.564 119.914 0.028 0.000 2.439 137 V HA 0.377 4.499 4.120 0.003 0.000 0.282 137 V C 0.858 176.905 176.094 -0.078 0.000 1.039 137 V CA -0.753 61.521 62.300 -0.043 0.000 0.913 137 V CB 1.282 33.076 31.823 -0.050 0.000 0.983 137 V HN 0.480 nan 8.190 nan 0.000 0.460 138 I N 5.071 125.529 120.570 -0.187 0.000 2.436 138 I HA 0.166 4.338 4.170 0.003 0.000 0.289 138 I C 0.741 176.751 176.117 -0.178 0.000 1.083 138 I CA 0.111 61.190 61.300 -0.367 0.000 1.372 138 I CB 0.524 38.302 38.000 -0.370 0.000 1.408 138 I HN 0.705 nan 8.210 nan 0.000 0.516 139 Q N 7.619 127.321 119.800 -0.163 0.000 2.316 139 Q HA 0.183 4.524 4.340 0.003 0.000 0.215 139 Q C -1.531 174.421 176.000 -0.080 0.000 1.020 139 Q CA -1.495 54.257 55.803 -0.085 0.000 0.970 139 Q CB 0.308 29.010 28.738 -0.059 0.000 1.187 139 Q HN 0.371 nan 8.270 nan 0.000 0.546 140 P HA -0.185 nan 4.420 nan 0.000 0.219 140 P C 0.261 177.532 177.300 -0.048 0.000 1.146 140 P CA 1.391 64.466 63.100 -0.042 0.000 0.808 140 P CB 0.083 31.766 31.700 -0.028 0.000 0.779 141 D N -2.040 118.330 120.400 -0.051 0.000 2.340 141 D HA 0.071 4.713 4.640 0.003 0.000 0.220 141 D C 1.420 177.681 176.300 -0.066 0.000 1.039 141 D CA 0.599 54.570 54.000 -0.047 0.000 0.866 141 D CB -0.834 39.946 40.800 -0.034 0.000 0.913 141 D HN 0.221 nan 8.370 nan 0.000 0.523 142 G N 0.297 109.036 108.800 -0.101 0.000 2.199 142 G HA2 -0.294 3.667 3.960 0.003 0.000 0.254 142 G HA3 -0.294 3.667 3.960 0.003 0.000 0.254 142 G C 0.423 175.206 174.900 -0.195 0.000 0.982 142 G CA 0.476 45.489 45.100 -0.146 0.000 0.632 142 G HN 0.829 nan 8.290 nan 0.000 0.529 143 S N -0.462 115.156 115.700 -0.137 0.000 2.617 143 S HA 0.712 5.184 4.470 0.003 0.000 0.269 143 S C -0.150 174.353 174.600 -0.162 0.000 1.292 143 S CA -0.657 57.492 58.200 -0.085 0.000 1.010 143 S CB 1.376 64.566 63.200 -0.016 0.000 0.944 143 S HN 0.382 nan 8.310 nan 0.000 0.536 144 Y N 1.023 121.306 120.300 -0.028 0.000 2.323 144 Y HA 0.510 5.062 4.550 0.003 0.000 0.331 144 Y C 0.835 176.715 175.900 -0.032 0.000 1.092 144 Y CA -0.652 57.426 58.100 -0.035 0.000 1.150 144 Y CB 1.409 39.842 38.460 -0.046 0.000 1.200 144 Y HN 0.761 nan 8.280 nan 0.000 0.472 145 R N 0.793 121.361 120.500 0.114 0.000 2.561 145 R HA 0.633 4.975 4.340 0.003 0.000 0.297 145 R C -1.097 175.232 176.300 0.048 0.000 0.969 145 R CA -0.885 55.252 56.100 0.062 0.000 0.879 145 R CB 1.768 32.089 30.300 0.035 0.000 1.178 145 R HN 0.550 nan 8.270 nan 0.000 0.445 146 S N 1.554 117.269 115.700 0.026 0.000 2.499 146 S HA 0.065 4.536 4.470 0.003 0.000 0.275 146 S C -0.548 174.059 174.600 0.012 0.000 1.257 146 S CA -0.438 57.763 58.200 0.000 0.000 1.050 146 S CB 0.509 63.695 63.200 -0.023 0.000 0.937 146 S HN 0.664 nan 8.310 nan 0.000 0.490 147 E N 3.843 124.042 120.200 -0.000 0.000 2.199 147 E HA 0.256 4.608 4.350 0.003 0.000 0.265 147 E C -0.838 175.786 176.600 0.040 0.000 0.882 147 E CA -0.582 55.842 56.400 0.040 0.000 0.759 147 E CB 1.016 30.755 29.700 0.066 0.000 1.148 147 E HN 0.684 nan 8.360 nan 0.000 0.412 148 E N 3.701 123.955 120.200 0.090 0.000 2.354 148 E HA 0.345 4.697 4.350 0.003 0.000 0.269 148 E C -0.285 176.397 176.600 0.137 0.000 1.036 148 E CA -0.134 56.332 56.400 0.110 0.000 0.876 148 E CB 0.970 30.773 29.700 0.171 0.000 1.009 148 E HN 0.394 nan 8.360 nan 0.000 0.416 149 L N -0.255 121.043 121.223 0.125 0.000 2.568 149 L HA 0.533 4.874 4.340 0.003 0.000 0.257 149 L C -0.493 176.453 176.870 0.125 0.000 1.024 149 L CA -1.030 53.903 54.840 0.154 0.000 0.854 149 L CB 1.717 43.867 42.059 0.151 0.000 1.460 149 L HN 0.196 nan 8.230 nan 0.000 0.409 150 N N 0.460 119.238 118.700 0.130 0.000 2.454 150 N HA 0.350 5.091 4.740 0.003 0.000 0.177 150 N C -0.532 175.022 175.510 0.074 0.000 1.049 150 N CA 0.476 53.590 53.050 0.107 0.000 0.887 150 N CB 0.701 39.255 38.487 0.113 0.000 1.095 150 N HN 0.547 nan 8.380 nan 0.000 0.446 151 L N 0.186 121.454 121.223 0.075 0.000 2.445 151 L HA 0.609 4.950 4.340 0.003 0.000 0.262 151 L C -1.704 175.179 176.870 0.022 0.000 0.974 151 L CA -0.762 54.103 54.840 0.041 0.000 0.822 151 L CB 2.311 44.440 42.059 0.118 0.000 1.339 151 L HN -0.271 nan 8.230 nan 0.000 0.409 152 V N 5.343 125.206 119.914 -0.085 0.000 2.577 152 V HA 0.545 4.667 4.120 0.003 0.000 0.303 152 V C -0.709 175.458 176.094 0.121 0.000 1.042 152 V CA -0.549 61.732 62.300 -0.032 0.000 0.872 152 V CB 1.948 33.549 31.823 -0.371 0.000 0.998 152 V HN 0.500 nan 8.190 nan 0.000 0.423 153 I N 5.782 126.501 120.570 0.248 0.000 2.336 153 I HA 0.549 4.721 4.170 0.003 0.000 0.292 153 I C -0.151 176.206 176.117 0.399 0.000 0.991 153 I CA -0.214 61.282 61.300 0.325 0.000 1.227 153 I CB 1.354 39.579 38.000 0.375 0.000 1.366 153 I HN 0.555 nan 8.210 nan 0.000 0.466 154 I N 3.389 124.203 120.570 0.407 0.000 2.934 154 I HA 0.680 4.851 4.170 0.003 0.000 0.306 154 I C 0.517 176.847 176.117 0.355 0.000 1.110 154 I CA -0.589 60.935 61.300 0.374 0.000 1.019 154 I CB 2.346 40.566 38.000 0.367 0.000 1.227 154 I HN 0.624 nan 8.210 nan 0.000 0.434 155 G N 4.449 113.346 108.800 0.161 0.000 2.636 155 G HA2 0.324 4.285 3.960 0.003 0.000 0.246 155 G HA3 0.324 4.285 3.960 0.003 0.000 0.246 155 G C -2.634 172.397 174.900 0.218 0.000 1.216 155 G CA -0.769 44.407 45.100 0.127 0.000 0.854 155 G HN 0.449 nan 8.290 nan 0.000 0.572 156 P HA 0.097 nan 4.420 nan 0.000 0.272 156 P C 0.373 177.776 177.300 0.172 0.000 1.240 156 P CA -0.235 63.025 63.100 0.266 0.000 0.791 156 P CB 1.448 33.351 31.700 0.340 0.000 0.978 157 S N 0.228 116.007 115.700 0.131 0.000 2.298 157 S HA 0.346 4.818 4.470 0.003 0.000 0.245 157 S C 1.873 176.519 174.600 0.076 0.000 1.230 157 S CA 0.342 58.586 58.200 0.074 0.000 1.009 157 S CB -0.566 62.669 63.200 0.058 0.000 1.019 157 S HN 0.469 nan 8.310 nan 0.000 0.459 158 A N 0.852 123.722 122.820 0.082 0.000 1.873 158 A HA -0.084 4.238 4.320 0.003 0.000 0.218 158 A C 1.053 178.669 177.584 0.053 0.000 1.193 158 A CA 1.885 54.014 52.037 0.153 0.000 0.629 158 A CB -0.993 18.152 19.000 0.242 0.000 0.826 158 A HN 0.750 nan 8.150 nan 0.000 0.447 159 D N -0.174 120.166 120.400 -0.100 0.000 2.359 159 D HA 0.277 4.918 4.640 0.003 0.000 0.250 159 D C 1.045 177.208 176.300 -0.229 0.000 1.264 159 D CA -0.130 53.578 54.000 -0.487 0.000 0.911 159 D CB 0.149 40.733 40.800 -0.361 0.000 1.056 159 D HN 0.356 nan 8.370 nan 0.000 0.499 160 I N 3.857 124.280 120.570 -0.246 0.000 2.264 160 I HA -0.267 3.905 4.170 0.003 0.000 0.248 160 I C 2.056 178.126 176.117 -0.079 0.000 1.111 160 I CA 0.941 62.170 61.300 -0.119 0.000 1.382 160 I CB -0.157 37.665 38.000 -0.297 0.000 1.060 160 I HN 0.570 nan 8.210 nan 0.000 0.418 161 I N -2.092 118.359 120.570 -0.198 0.000 3.812 161 I HA 0.039 4.211 4.170 0.003 0.000 0.320 161 I C 0.442 176.278 176.117 -0.468 0.000 1.276 161 I CA 0.160 61.260 61.300 -0.333 0.000 1.164 161 I CB -0.133 37.827 38.000 -0.068 0.000 1.009 161 I HN 0.050 nan 8.210 nan 0.000 0.431 162 Q N 2.279 121.968 119.800 -0.185 0.000 2.844 162 Q HA 0.299 4.641 4.340 0.003 0.000 0.235 162 Q C -0.874 175.241 176.000 0.191 0.000 1.336 162 Q CA -0.204 55.555 55.803 -0.074 0.000 1.026 162 Q CB 0.014 28.729 28.738 -0.037 0.000 1.513 162 Q HN 0.237 nan 8.270 nan 0.000 0.577 163 F N 1.778 121.786 119.950 0.097 0.000 2.418 163 F HA 0.316 4.845 4.527 0.003 0.000 0.341 163 F C 1.119 177.020 175.800 0.168 0.000 1.120 163 F CA -0.846 57.268 58.000 0.190 0.000 1.232 163 F CB 0.569 39.743 39.000 0.289 0.000 1.175 163 F HN 0.355 nan 8.300 nan 0.000 0.569 164 E N -0.037 120.391 120.200 0.379 0.000 2.398 164 E HA 0.322 4.674 4.350 0.003 0.000 0.280 164 E C -2.197 174.522 176.600 0.198 0.000 1.122 164 E CA -0.952 55.594 56.400 0.242 0.000 0.873 164 E CB 0.821 30.616 29.700 0.158 0.000 1.294 164 E HN 0.418 nan 8.360 nan 0.000 0.435 165 C N 1.695 121.075 119.300 0.132 0.000 2.347 165 C HA 0.565 5.027 4.460 0.003 0.000 0.353 165 C C -0.368 174.678 174.990 0.093 0.000 1.273 165 C CA -0.387 58.706 59.018 0.125 0.000 1.861 165 C CB -0.256 27.547 27.740 0.105 0.000 2.420 165 C HN 0.367 nan 8.230 nan 0.000 0.542 166 K N 2.442 122.906 120.400 0.108 0.000 2.316 166 K HA 0.721 5.043 4.320 0.003 0.000 0.251 166 K C -0.674 175.934 176.600 0.013 0.000 0.934 166 K CA -0.113 56.189 56.287 0.025 0.000 0.802 166 K CB 2.198 34.684 32.500 -0.023 0.000 1.171 166 K HN 0.840 nan 8.250 nan 0.000 0.426 167 S N 0.604 116.249 115.700 -0.092 0.000 2.550 167 S HA 0.598 5.069 4.470 0.003 0.000 0.270 167 S C -0.921 173.558 174.600 -0.202 0.000 1.145 167 S CA -0.930 57.217 58.200 -0.089 0.000 0.852 167 S CB 0.509 63.773 63.200 0.107 0.000 1.119 167 S HN 0.273 nan 8.310 nan 0.000 0.465 168 F N 1.857 121.883 119.950 0.127 0.000 2.456 168 F HA 0.604 5.132 4.527 0.003 0.000 0.358 168 F C 1.434 177.298 175.800 0.107 0.000 1.095 168 F CA 0.411 58.458 58.000 0.078 0.000 1.216 168 F CB 0.640 39.674 39.000 0.056 0.000 1.125 168 F HN 0.972 nan 8.300 nan 0.000 0.549 169 G N 1.400 110.358 108.800 0.263 0.000 2.543 169 G HA2 0.200 4.161 3.960 0.003 0.000 0.290 169 G HA3 0.200 4.161 3.960 0.003 0.000 0.290 169 G C -1.309 173.723 174.900 0.220 0.000 1.310 169 G CA -0.265 44.961 45.100 0.210 0.000 1.025 169 G HN 0.668 nan 8.290 nan 0.000 0.502 170 H N -1.044 118.086 119.070 0.101 0.000 2.679 170 H HA 0.259 4.817 4.556 0.003 0.000 0.367 170 H C 0.847 176.208 175.328 0.055 0.000 1.162 170 H CA -0.354 55.740 56.048 0.077 0.000 1.181 170 H CB 2.329 32.136 29.762 0.075 0.000 1.693 170 H HN 0.694 nan 8.280 nan 0.000 0.538 171 E N 1.734 121.763 120.200 -0.286 0.000 2.160 171 E HA -0.113 4.239 4.350 0.003 0.000 0.195 171 E C 0.493 177.172 176.600 0.131 0.000 0.991 171 E CA 1.747 58.103 56.400 -0.074 0.000 0.810 171 E CB 0.491 30.084 29.700 -0.178 0.000 0.742 171 E HN 0.420 nan 8.360 nan 0.000 0.466 172 V N -0.250 119.900 119.914 0.393 0.000 3.103 172 V HA 0.114 4.236 4.120 0.003 0.000 0.229 172 V C 0.663 176.842 176.094 0.143 0.000 1.304 172 V CA -0.140 62.294 62.300 0.223 0.000 1.298 172 V CB 0.201 32.129 31.823 0.174 0.000 1.093 172 V HN 0.083 nan 8.190 nan 0.000 0.489 173 L N 2.067 123.344 121.223 0.090 0.000 2.416 173 L HA 0.250 4.592 4.340 0.003 0.000 0.272 173 L C 0.113 176.984 176.870 0.002 0.000 1.161 173 L CA 0.518 55.283 54.840 -0.124 0.000 0.845 173 L CB -0.142 41.642 42.059 -0.458 0.000 1.119 173 L HN 0.322 nan 8.230 nan 0.000 0.464 174 N N 3.596 122.289 118.700 -0.012 0.000 2.949 174 N HA 0.196 4.937 4.740 0.003 0.000 0.243 174 N C 0.997 176.544 175.510 0.062 0.000 1.113 174 N CA -0.329 52.761 53.050 0.065 0.000 0.980 174 N CB 0.752 39.297 38.487 0.097 0.000 1.256 174 N HN 0.599 nan 8.380 nan 0.000 0.508 175 L N 0.331 121.603 121.223 0.082 0.000 2.129 175 L HA -0.193 4.148 4.340 0.003 0.000 0.212 175 L C 2.566 179.553 176.870 0.196 0.000 1.087 175 L CA 1.295 56.216 54.840 0.134 0.000 0.757 175 L CB -0.752 41.428 42.059 0.201 0.000 0.896 175 L HN 0.559 nan 8.230 nan 0.000 0.434 176 T N -3.647 111.019 114.554 0.187 0.000 3.129 176 T HA 0.039 4.390 4.350 0.003 0.000 0.251 176 T C 1.470 176.310 174.700 0.233 0.000 1.117 176 T CA 0.095 62.318 62.100 0.205 0.000 1.034 176 T CB 0.052 69.024 68.868 0.175 0.000 0.968 176 T HN 0.358 nan 8.240 nan 0.000 0.526 177 R N 0.878 121.534 120.500 0.262 0.000 2.566 177 R HA 0.227 4.568 4.340 0.003 0.000 0.388 177 R C 0.517 177.100 176.300 0.471 0.000 0.989 177 R CA 0.058 56.404 56.100 0.411 0.000 1.164 177 R CB 0.271 30.797 30.300 0.376 0.000 1.459 177 R HN 0.391 nan 8.270 nan 0.000 0.553 178 N N -0.237 118.630 118.700 0.279 0.000 2.291 178 N HA 0.070 4.812 4.740 0.003 0.000 0.244 178 N C 0.916 176.553 175.510 0.212 0.000 1.216 178 N CA 0.499 53.635 53.050 0.144 0.000 0.879 178 N CB 1.093 39.500 38.487 -0.133 0.000 1.167 178 N HN 0.198 nan 8.380 nan 0.000 0.515 179 G N 0.365 109.394 108.800 0.382 0.000 2.267 179 G HA2 -0.414 3.548 3.960 0.003 0.000 0.257 179 G HA3 -0.414 3.548 3.960 0.003 0.000 0.257 179 G C 0.572 175.681 174.900 0.348 0.000 0.998 179 G CA 0.647 45.998 45.100 0.419 0.000 0.620 179 G HN 0.324 nan 8.290 nan 0.000 0.529 180 Y N 0.937 121.286 120.300 0.082 0.000 2.133 180 Y HA 0.339 4.891 4.550 0.003 0.000 0.287 180 Y C 2.266 178.293 175.900 0.210 0.000 1.134 180 Y CA 1.830 60.008 58.100 0.129 0.000 1.133 180 Y CB -0.731 37.818 38.460 0.149 0.000 0.987 180 Y HN 1.472 nan 8.280 nan 0.000 0.502 181 G N -0.522 108.502 108.800 0.372 0.000 2.730 181 G HA2 0.162 4.124 3.960 0.003 0.000 0.686 181 G HA3 0.162 4.124 3.960 0.003 0.000 0.686 181 G C -0.621 174.438 174.900 0.265 0.000 1.343 181 G CA -0.390 44.870 45.100 0.267 0.000 0.826 181 G HN 0.821 nan 8.290 nan 0.000 0.582 182 S N -1.198 114.636 115.700 0.223 0.000 2.570 182 S HA 0.780 5.252 4.470 0.003 0.000 0.270 182 S C -0.256 174.465 174.600 0.203 0.000 1.149 182 S CA 0.021 58.358 58.200 0.229 0.000 0.837 182 S CB 1.709 65.053 63.200 0.239 0.000 1.124 182 S HN 1.601 nan 8.310 nan 0.000 0.465 183 T N 3.344 118.029 114.554 0.217 0.000 2.871 183 T HA 0.174 4.526 4.350 0.003 0.000 0.296 183 T C -0.347 174.454 174.700 0.169 0.000 0.998 183 T CA 0.163 62.364 62.100 0.168 0.000 1.162 183 T CB -0.021 68.957 68.868 0.183 0.000 0.947 183 T HN 0.470 nan 8.240 nan 0.000 0.536 184 Q N 2.498 122.345 119.800 0.079 0.000 2.271 184 Q HA 0.308 4.650 4.340 0.003 0.000 0.258 184 Q C -1.026 174.973 176.000 -0.002 0.000 0.936 184 Q CA -0.260 55.606 55.803 0.105 0.000 0.909 184 Q CB 1.363 30.167 28.738 0.111 0.000 1.253 184 Q HN 0.681 nan 8.270 nan 0.000 0.440 185 Y N 2.186 122.522 120.300 0.060 0.000 2.369 185 Y HA 0.406 4.958 4.550 0.003 0.000 0.337 185 Y C 0.302 176.266 175.900 0.107 0.000 0.961 185 Y CA -0.460 57.690 58.100 0.085 0.000 1.186 185 Y CB 1.041 39.514 38.460 0.022 0.000 1.139 185 Y HN 0.420 nan 8.280 nan 0.000 0.494 186 I N 4.997 125.708 120.570 0.235 0.000 2.304 186 I HA 0.322 4.494 4.170 0.003 0.000 0.291 186 I C -0.011 176.271 176.117 0.276 0.000 1.018 186 I CA -0.606 60.828 61.300 0.222 0.000 1.260 186 I CB 0.767 38.857 38.000 0.149 0.000 1.390 186 I HN 0.468 nan 8.210 nan 0.000 0.475 187 R N 6.105 126.772 120.500 0.279 0.000 2.296 187 R HA 0.455 4.797 4.340 0.003 0.000 0.323 187 R C -1.021 175.445 176.300 0.276 0.000 1.067 187 R CA 0.061 56.339 56.100 0.296 0.000 0.946 187 R CB 0.562 31.032 30.300 0.283 0.000 0.991 187 R HN 0.459 nan 8.270 nan 0.000 0.448 188 F N 0.735 120.672 119.950 -0.020 0.000 2.678 188 F HA 0.359 4.888 4.527 0.003 0.000 0.308 188 F C -1.401 174.280 175.800 -0.197 0.000 1.118 188 F CA -0.579 57.099 58.000 -0.536 0.000 0.959 188 F CB 2.128 40.909 39.000 -0.365 0.000 1.305 188 F HN 0.347 nan 8.300 nan 0.000 0.443 189 S N 4.575 119.323 115.700 -1.586 0.000 2.571 189 S HA 0.568 5.039 4.470 0.003 0.000 0.284 189 S C -2.592 171.420 174.600 -0.979 0.000 1.128 189 S CA -1.345 56.503 58.200 -0.586 0.000 0.970 189 S CB 2.180 65.526 63.200 0.244 0.000 1.039 189 S HN 0.508 nan 8.310 nan 0.000 0.485 190 P HA 0.246 nan 4.420 nan 0.000 0.261 190 P C -0.082 177.111 177.300 -0.178 0.000 1.268 190 P CA 0.168 63.098 63.100 -0.283 0.000 0.833 190 P CB 0.207 31.800 31.700 -0.179 0.000 1.231 191 D N -0.556 119.772 120.400 -0.119 0.000 2.339 191 D HA 0.146 4.788 4.640 0.003 0.000 0.217 191 D C 0.166 176.050 176.300 -0.693 0.000 1.050 191 D CA 0.588 54.396 54.000 -0.320 0.000 0.856 191 D CB 0.106 40.747 40.800 -0.264 0.000 0.922 191 D HN 0.229 nan 8.370 nan 0.000 0.518 192 F N -0.866 118.997 119.950 -0.145 0.000 2.626 192 F HA 0.420 4.948 4.527 0.003 0.000 0.311 192 F C 0.393 176.047 175.800 -0.244 0.000 1.088 192 F CA -0.822 57.055 58.000 -0.206 0.000 0.949 192 F CB 2.384 41.207 39.000 -0.294 0.000 1.322 192 F HN -0.444 nan 8.300 nan 0.000 0.461 193 T N 0.362 114.815 114.554 -0.168 0.000 2.731 193 T HA 0.721 5.073 4.350 0.003 0.000 0.300 193 T C -1.975 172.366 174.700 -0.599 0.000 1.283 193 T CA -0.591 61.318 62.100 -0.318 0.000 1.005 193 T CB 0.897 69.878 68.868 0.190 0.000 1.420 193 T HN 0.281 nan 8.240 nan 0.000 0.503 194 F N 0.230 120.400 119.950 0.367 0.000 2.546 194 F HA 0.697 5.226 4.527 0.003 0.000 0.320 194 F C 0.945 176.999 175.800 0.423 0.000 1.076 194 F CA -0.856 57.349 58.000 0.342 0.000 0.928 194 F CB 1.815 40.960 39.000 0.243 0.000 1.189 194 F HN 0.669 nan 8.300 nan 0.000 0.465 195 G N 1.316 110.449 108.800 0.555 0.000 2.348 195 G HA2 0.576 4.538 3.960 0.003 0.000 0.312 195 G HA3 0.576 4.538 3.960 0.003 0.000 0.312 195 G C -1.438 173.701 174.900 0.397 0.000 1.126 195 G CA -0.428 44.949 45.100 0.461 0.000 0.865 195 G HN 0.582 nan 8.290 nan 0.000 0.474 196 F N -0.427 119.667 119.950 0.241 0.000 2.664 196 F HA 0.788 5.317 4.527 0.003 0.000 0.329 196 F C -0.391 175.525 175.800 0.193 0.000 1.090 196 F CA -1.545 56.569 58.000 0.190 0.000 0.978 196 F CB 1.564 40.658 39.000 0.156 0.000 1.378 196 F HN 0.231 nan 8.300 nan 0.000 0.495 197 E N 1.345 121.717 120.200 0.286 0.000 2.179 197 E HA 0.116 4.468 4.350 0.003 0.000 0.275 197 E C 0.578 177.328 176.600 0.251 0.000 0.945 197 E CA -0.302 56.203 56.400 0.175 0.000 0.792 197 E CB 1.769 31.558 29.700 0.149 0.000 1.125 197 E HN 0.835 nan 8.360 nan 0.000 0.397 198 E N 1.036 121.331 120.200 0.159 0.000 2.204 198 E HA -0.058 4.294 4.350 0.003 0.000 0.194 198 E C -0.067 176.590 176.600 0.095 0.000 0.989 198 E CA 0.529 56.980 56.400 0.084 0.000 0.824 198 E CB 0.129 29.829 29.700 0.002 0.000 0.756 198 E HN 0.018 nan 8.360 nan 0.000 0.477 199 S N 1.302 117.065 115.700 0.106 0.000 2.457 199 S HA 0.202 4.674 4.470 0.003 0.000 0.289 199 S C 0.778 175.432 174.600 0.089 0.000 1.163 199 S CA -0.620 57.631 58.200 0.084 0.000 1.078 199 S CB 1.477 64.722 63.200 0.075 0.000 0.987 199 S HN 0.170 nan 8.310 nan 0.000 0.482 200 L N 4.329 125.596 121.223 0.073 0.000 2.042 200 L HA -0.110 4.232 4.340 0.003 0.000 0.210 200 L C 2.012 178.926 176.870 0.073 0.000 1.076 200 L CA 1.965 56.846 54.840 0.068 0.000 0.749 200 L CB -0.464 41.623 42.059 0.046 0.000 0.893 200 L HN 0.749 nan 8.230 nan 0.000 0.432 201 E N -1.379 118.863 120.200 0.069 0.000 2.268 201 E HA -0.156 4.196 4.350 0.003 0.000 0.195 201 E C 2.066 178.711 176.600 0.075 0.000 0.995 201 E CA 1.147 57.592 56.400 0.076 0.000 0.836 201 E CB 0.039 29.779 29.700 0.067 0.000 0.763 201 E HN 0.444 nan 8.360 nan 0.000 0.491 202 V N 0.657 120.614 119.914 0.071 0.000 2.500 202 V HA -0.144 3.978 4.120 0.003 0.000 0.243 202 V C 1.851 177.992 176.094 0.079 0.000 1.039 202 V CA 1.535 63.871 62.300 0.061 0.000 1.053 202 V CB -0.208 31.654 31.823 0.064 0.000 0.695 202 V HN 0.137 nan 8.190 nan 0.000 0.463 203 D N 0.897 121.364 120.400 0.111 0.000 2.178 203 D HA -0.160 4.481 4.640 0.003 0.000 0.201 203 D C 1.957 178.340 176.300 0.138 0.000 0.980 203 D CA 1.791 55.875 54.000 0.140 0.000 0.842 203 D CB 0.009 40.908 40.800 0.165 0.000 0.948 203 D HN 0.558 nan 8.370 nan 0.000 0.472 204 T N -2.612 112.022 114.554 0.133 0.000 3.188 204 T HA 0.074 4.426 4.350 0.003 0.000 0.250 204 T C 0.447 175.339 174.700 0.319 0.000 1.077 204 T CA -0.624 61.595 62.100 0.198 0.000 0.967 204 T CB -0.191 68.753 68.868 0.126 0.000 1.006 204 T HN -0.061 nan 8.240 nan 0.000 0.552 205 N N 1.972 120.740 118.700 0.114 0.000 2.372 205 N HA 0.282 5.024 4.740 0.003 0.000 0.285 205 N C -2.252 172.959 175.510 -0.499 0.000 1.008 205 N CA -2.154 50.738 53.050 -0.264 0.000 0.880 205 N CB 2.827 41.197 38.487 -0.195 0.000 1.239 205 N HN -0.046 nan 8.380 nan 0.000 0.484 206 P HA 0.032 nan 4.420 nan 0.000 0.237 206 P C 0.780 177.760 177.300 -0.534 0.000 1.178 206 P CA 0.631 62.982 63.100 -1.247 0.000 0.766 206 P CB 0.536 31.055 31.700 -1.967 0.000 0.876 207 L N -1.714 119.245 121.223 -0.441 0.000 2.693 207 L HA 0.292 4.633 4.340 0.003 0.000 0.235 207 L C 0.950 177.750 176.870 -0.117 0.000 1.127 207 L CA 0.018 54.730 54.840 -0.213 0.000 0.914 207 L CB 0.085 42.028 42.059 -0.193 0.000 1.193 207 L HN -0.127 nan 8.230 nan 0.000 0.502 208 L N -0.169 120.985 121.223 -0.115 0.000 2.354 208 L HA 0.806 5.148 4.340 0.003 0.000 0.269 208 L C 0.147 177.015 176.870 -0.003 0.000 1.005 208 L CA -0.736 54.078 54.840 -0.045 0.000 0.819 208 L CB 1.871 43.909 42.059 -0.036 0.000 1.311 208 L HN 0.083 nan 8.230 nan 0.000 0.423 209 G N 1.159 109.966 108.800 0.011 0.000 2.721 209 G HA2 0.074 4.035 3.960 0.003 0.000 0.686 209 G HA3 0.074 4.035 3.960 0.003 0.000 0.686 209 G C 0.002 174.920 174.900 0.029 0.000 1.236 209 G CA -0.148 44.969 45.100 0.028 0.000 0.786 209 G HN 0.995 nan 8.290 nan 0.000 0.616 210 A N 0.640 123.469 122.820 0.015 0.000 2.343 210 A HA 0.734 5.056 4.320 0.003 0.000 0.223 210 A C 1.963 179.553 177.584 0.009 0.000 1.214 210 A CA 1.472 53.507 52.037 -0.003 0.000 0.900 210 A CB -0.059 18.928 19.000 -0.022 0.000 0.942 210 A HN 2.997 nan 8.150 nan 0.000 0.507 211 G N 0.514 109.337 108.800 0.039 0.000 2.683 211 G HA2 -0.185 3.776 3.960 0.003 0.000 0.234 211 G HA3 -0.185 3.776 3.960 0.003 0.000 0.234 211 G C 0.469 175.374 174.900 0.008 0.000 1.135 211 G CA 0.458 45.603 45.100 0.074 0.000 0.975 211 G HN 0.479 nan 8.290 nan 0.000 0.511 212 K N -0.855 119.477 120.400 -0.113 0.000 2.057 212 K HA 0.106 4.428 4.320 0.003 0.000 0.207 212 K C 0.558 176.768 176.600 -0.650 0.000 1.049 212 K CA 0.825 56.918 56.287 -0.322 0.000 0.931 212 K CB -0.017 32.309 32.500 -0.289 0.000 0.714 212 K HN 0.346 nan 8.250 nan 0.000 0.440 213 F N 0.182 119.788 119.950 -0.574 0.000 2.425 213 F HA 0.434 4.963 4.527 0.003 0.000 0.331 213 F C 0.098 175.455 175.800 -0.738 0.000 1.085 213 F CA -1.065 56.468 58.000 -0.779 0.000 1.028 213 F CB 1.632 39.978 39.000 -1.089 0.000 1.177 213 F HN -0.058 nan 8.300 nan 0.000 0.487 214 A N 1.651 124.234 122.820 -0.395 0.000 2.305 214 A HA 0.593 4.915 4.320 0.003 0.000 0.322 214 A C -0.272 177.522 177.584 0.350 0.000 1.187 214 A CA -0.570 51.349 52.037 -0.197 0.000 0.825 214 A CB 0.321 18.825 19.000 -0.827 0.000 1.164 214 A HN 0.696 nan 8.150 nan 0.000 0.498 215 T N 1.982 116.864 114.554 0.547 0.000 2.916 215 T HA 0.103 4.455 4.350 0.003 0.000 0.303 215 T C 0.082 175.084 174.700 0.504 0.000 1.025 215 T CA 0.298 62.732 62.100 0.556 0.000 1.142 215 T CB 0.294 69.468 68.868 0.509 0.000 0.947 215 T HN 0.661 nan 8.240 nan 0.000 0.544 216 D N 3.558 124.225 120.400 0.445 0.000 2.371 216 D HA 0.119 4.761 4.640 0.003 0.000 0.256 216 D C -1.541 174.939 176.300 0.302 0.000 1.193 216 D CA -2.225 52.032 54.000 0.429 0.000 0.881 216 D CB 1.511 42.469 40.800 0.263 0.000 1.143 216 D HN 0.131 nan 8.370 nan 0.000 0.473 217 P HA -0.126 nan 4.420 nan 0.000 0.220 217 P C 0.853 178.234 177.300 0.136 0.000 1.144 217 P CA 1.188 64.437 63.100 0.248 0.000 0.800 217 P CB 0.231 32.004 31.700 0.122 0.000 0.772 218 A N -0.807 121.994 122.820 -0.032 0.000 1.930 218 A HA -0.132 4.189 4.320 0.003 0.000 0.217 218 A C 2.260 179.761 177.584 -0.139 0.000 1.175 218 A CA 1.532 53.429 52.037 -0.232 0.000 0.627 218 A CB -1.545 17.090 19.000 -0.609 0.000 0.815 218 A HN 0.049 nan 8.150 nan 0.000 0.443 219 V N -0.343 119.577 119.914 0.010 0.000 2.358 219 V HA -0.200 3.922 4.120 0.003 0.000 0.246 219 V C 2.727 178.896 176.094 0.125 0.000 1.047 219 V CA 2.402 64.797 62.300 0.158 0.000 1.035 219 V CB -1.218 30.747 31.823 0.237 0.000 0.658 219 V HN 0.593 nan 8.190 nan 0.000 0.452 220 T N 0.652 115.330 114.554 0.206 0.000 2.746 220 T HA -0.195 4.157 4.350 0.003 0.000 0.267 220 T C 1.894 176.696 174.700 0.169 0.000 1.039 220 T CA 1.869 64.155 62.100 0.310 0.000 1.142 220 T CB -0.344 68.874 68.868 0.584 0.000 0.866 220 T HN 0.295 nan 8.240 nan 0.000 0.444 221 L N 1.474 122.630 121.223 -0.111 0.000 2.056 221 L HA 0.151 4.492 4.340 0.003 0.000 0.207 221 L C 2.612 179.224 176.870 -0.431 0.000 1.078 221 L CA 1.801 56.279 54.840 -0.604 0.000 0.749 221 L CB -1.118 40.341 42.059 -1.000 0.000 0.901 221 L HN 0.217 nan 8.230 nan 0.000 0.433 222 A N -1.251 121.324 122.820 -0.409 0.000 1.940 222 A HA -0.330 3.991 4.320 0.003 0.000 0.219 222 A C 2.279 179.653 177.584 -0.350 0.000 1.176 222 A CA 1.909 53.583 52.037 -0.605 0.000 0.631 222 A CB -1.140 17.221 19.000 -1.066 0.000 0.814 222 A HN 0.766 nan 8.150 nan 0.000 0.446 223 H N -0.425 118.515 119.070 -0.217 0.000 2.319 223 H HA -0.122 4.436 4.556 0.003 0.000 0.299 223 H C 1.930 177.194 175.328 -0.108 0.000 1.092 223 H CA 1.908 57.891 56.048 -0.108 0.000 1.302 223 H CB 0.101 29.903 29.762 0.066 0.000 1.373 223 H HN 0.382 nan 8.280 nan 0.000 0.497 224 E N 0.530 120.826 120.200 0.161 0.000 2.106 224 E HA -0.112 4.239 4.350 0.003 0.000 0.192 224 E C 2.524 179.117 176.600 -0.011 0.000 0.984 224 E CA 0.707 57.214 56.400 0.177 0.000 0.806 224 E CB -0.187 29.605 29.700 0.154 0.000 0.750 224 E HN 0.570 nan 8.360 nan 0.000 0.458 225 L N 0.322 121.446 121.223 -0.166 0.000 2.141 225 L HA -0.111 4.231 4.340 0.003 0.000 0.209 225 L C 2.414 179.163 176.870 -0.202 0.000 1.094 225 L CA 0.637 55.363 54.840 -0.190 0.000 0.763 225 L CB -0.312 41.562 42.059 -0.309 0.000 0.908 225 L HN 0.084 nan 8.230 nan 0.000 0.437 226 I N -1.233 119.164 120.570 -0.289 0.000 2.252 226 I HA -0.284 3.888 4.170 0.003 0.000 0.245 226 I C 2.636 178.382 176.117 -0.617 0.000 1.102 226 I CA 0.934 61.987 61.300 -0.412 0.000 1.385 226 I CB -0.440 37.309 38.000 -0.418 0.000 1.064 226 I HN 0.287 nan 8.210 nan 0.000 0.414 227 H N 0.708 119.551 119.070 -0.378 0.000 2.319 227 H HA -0.111 4.447 4.556 0.003 0.000 0.299 227 H C 2.361 177.623 175.328 -0.110 0.000 1.092 227 H CA 1.654 57.566 56.048 -0.226 0.000 1.302 227 H CB -0.383 29.353 29.762 -0.044 0.000 1.373 227 H HN 0.358 nan 8.280 nan 0.000 0.497 228 A N 0.747 123.606 122.820 0.065 0.000 1.908 228 A HA -0.142 4.180 4.320 0.003 0.000 0.218 228 A C 2.862 180.510 177.584 0.108 0.000 1.181 228 A CA 1.784 53.874 52.037 0.089 0.000 0.627 228 A CB -1.196 17.843 19.000 0.065 0.000 0.818 228 A HN 0.486 nan 8.150 nan 0.000 0.445 229 G N -1.040 107.781 108.800 0.035 0.000 2.440 229 G HA2 -0.254 3.708 3.960 0.003 0.000 0.218 229 G HA3 -0.254 3.708 3.960 0.003 0.000 0.218 229 G C 1.362 176.441 174.900 0.298 0.000 1.154 229 G CA 1.209 46.404 45.100 0.160 0.000 0.767 229 G HN 0.802 nan 8.290 nan 0.000 0.552 230 H N 0.120 119.286 119.070 0.159 0.000 2.321 230 H HA -0.001 4.556 4.556 0.003 0.000 0.300 230 H C 2.996 178.433 175.328 0.182 0.000 1.087 230 H CA 1.059 57.180 56.048 0.121 0.000 1.319 230 H CB 0.076 29.873 29.762 0.058 0.000 1.379 230 H HN 0.243 nan 8.280 nan 0.000 0.501 231 R N 0.458 121.140 120.500 0.304 0.000 2.115 231 R HA -0.057 4.285 4.340 0.003 0.000 0.230 231 R C 2.254 178.699 176.300 0.241 0.000 1.111 231 R CA 0.778 57.024 56.100 0.244 0.000 0.976 231 R CB -0.097 30.321 30.300 0.196 0.000 0.870 231 R HN 0.282 nan 8.270 nan 0.000 0.445 232 L N -0.799 120.568 121.223 0.240 0.000 2.217 232 L HA -0.126 4.215 4.340 0.003 0.000 0.211 232 L C 1.160 178.063 176.870 0.055 0.000 1.107 232 L CA 1.069 55.998 54.840 0.147 0.000 0.783 232 L CB -0.015 42.108 42.059 0.107 0.000 0.919 232 L HN 0.208 nan 8.230 nan 0.000 0.442 233 Y N -0.494 119.940 120.300 0.223 0.000 2.468 233 Y HA 0.234 4.785 4.550 0.003 0.000 0.268 233 Y C 1.644 177.774 175.900 0.383 0.000 1.177 233 Y CA 0.197 58.473 58.100 0.293 0.000 1.265 233 Y CB 0.268 38.913 38.460 0.309 0.000 1.103 233 Y HN 0.188 nan 8.280 nan 0.000 0.522 234 G N 2.060 111.091 108.800 0.385 0.000 2.283 234 G HA2 -0.315 3.646 3.960 0.003 0.000 0.280 234 G HA3 -0.315 3.646 3.960 0.003 0.000 0.280 234 G C 0.548 175.604 174.900 0.260 0.000 1.029 234 G CA 0.909 46.215 45.100 0.342 0.000 0.840 234 G HN 0.693 nan 8.290 nan 0.000 0.505 235 I N -3.188 117.430 120.570 0.081 0.000 3.833 235 I HA 0.752 4.924 4.170 0.003 0.000 0.328 235 I C 1.001 176.851 176.117 -0.445 0.000 1.554 235 I CA -0.272 60.701 61.300 -0.544 0.000 1.116 235 I CB 0.406 38.158 38.000 -0.414 0.000 1.182 235 I HN 0.306 nan 8.210 nan 0.000 0.459 236 A N 1.894 124.684 122.820 -0.049 0.000 2.445 236 A HA 0.534 4.855 4.320 0.003 0.000 0.242 236 A C 0.109 177.725 177.584 0.053 0.000 1.075 236 A CA -0.113 51.945 52.037 0.034 0.000 0.777 236 A CB 0.166 19.253 19.000 0.145 0.000 1.013 236 A HN 0.482 nan 8.150 nan 0.000 0.493 237 I N 2.513 123.077 120.570 -0.009 0.000 2.441 237 I HA 0.033 4.205 4.170 0.003 0.000 0.287 237 I C 0.838 176.951 176.117 -0.007 0.000 1.049 237 I CA -0.506 60.751 61.300 -0.072 0.000 1.381 237 I CB 0.532 38.397 38.000 -0.225 0.000 1.409 237 I HN 0.700 nan 8.210 nan 0.000 0.523 238 N N 9.323 128.021 118.700 -0.004 0.000 2.292 238 N HA -0.041 4.701 4.740 0.003 0.000 0.258 238 N C -1.432 174.082 175.510 0.007 0.000 1.261 238 N CA -0.867 52.196 53.050 0.022 0.000 0.845 238 N CB 1.050 39.545 38.487 0.013 0.000 1.064 238 N HN 0.379 nan 8.380 nan 0.000 0.471 239 P HA -0.147 nan 4.420 nan 0.000 0.226 239 P C 0.473 177.760 177.300 -0.021 0.000 1.146 239 P CA 1.187 64.289 63.100 0.003 0.000 0.773 239 P CB -0.161 31.548 31.700 0.014 0.000 0.772 240 N N -0.874 117.817 118.700 -0.015 0.000 2.467 240 N HA -0.031 4.711 4.740 0.003 0.000 0.184 240 N C 0.464 175.938 175.510 -0.059 0.000 1.106 240 N CA -0.286 52.749 53.050 -0.026 0.000 0.892 240 N CB -0.102 38.383 38.487 -0.003 0.000 0.969 240 N HN -0.132 nan 8.380 nan 0.000 0.454 241 R N 2.195 122.649 120.500 -0.076 0.000 2.235 241 R HA 0.221 4.562 4.340 0.003 0.000 0.338 241 R C -0.216 175.731 176.300 -0.588 0.000 1.087 241 R CA -0.331 55.672 56.100 -0.162 0.000 0.948 241 R CB 0.873 31.259 30.300 0.142 0.000 1.099 241 R HN 0.157 nan 8.270 nan 0.000 0.483 242 V N -0.232 119.279 119.914 -0.671 0.000 3.126 242 V HA 0.632 4.754 4.120 0.003 0.000 0.314 242 V C -0.704 175.041 176.094 -0.581 0.000 1.138 242 V CA -1.300 60.623 62.300 -0.628 0.000 1.034 242 V CB 2.328 34.014 31.823 -0.229 0.000 1.075 242 V HN 0.411 nan 8.190 nan 0.000 0.442 243 F N 3.299 123.044 119.950 -0.341 0.000 2.388 243 F HA 0.600 5.128 4.527 0.003 0.000 0.358 243 F C 0.614 176.386 175.800 -0.047 0.000 1.122 243 F CA -1.724 56.260 58.000 -0.026 0.000 1.056 243 F CB 1.281 40.379 39.000 0.163 0.000 1.155 243 F HN 0.736 nan 8.300 nan 0.000 0.461 244 K N 6.073 126.247 120.400 -0.378 0.000 2.110 244 K HA 0.338 4.660 4.320 0.003 0.000 0.260 244 K C -0.665 175.360 176.600 -0.958 0.000 1.126 244 K CA -0.459 55.554 56.287 -0.456 0.000 1.005 244 K CB -0.154 32.224 32.500 -0.204 0.000 1.336 244 K HN 0.416 nan 8.250 nan 0.000 0.369 245 V N 4.245 123.502 119.914 -1.095 0.000 2.621 245 V HA -0.167 3.954 4.120 0.003 0.000 0.300 245 V C 0.835 176.595 176.094 -0.557 0.000 1.031 245 V CA 0.510 62.146 62.300 -1.107 0.000 1.210 245 V CB -0.789 30.734 31.823 -0.499 0.000 0.864 245 V HN 1.035 nan 8.190 nan 0.000 0.477 246 N N 2.733 121.171 118.700 -0.436 0.000 2.305 246 N HA 0.010 4.751 4.740 0.003 0.000 0.248 246 N C 0.602 176.096 175.510 -0.027 0.000 1.290 246 N CA 0.309 53.274 53.050 -0.141 0.000 0.873 246 N CB 0.872 39.322 38.487 -0.062 0.000 1.261 246 N HN 0.687 nan 8.380 nan 0.000 0.504 247 T N -3.460 111.066 114.554 -0.046 0.000 3.084 247 T HA 0.247 4.599 4.350 0.003 0.000 0.270 247 T C 0.034 174.733 174.700 -0.001 0.000 1.008 247 T CA -0.486 61.632 62.100 0.031 0.000 0.900 247 T CB -0.031 68.906 68.868 0.114 0.000 1.084 247 T HN 0.109 nan 8.240 nan 0.000 0.538 248 N N 0.504 119.188 118.700 -0.026 0.000 2.571 248 N HA 0.462 5.203 4.740 0.003 0.000 0.286 248 N C 0.907 176.471 175.510 0.090 0.000 1.138 248 N CA 0.129 53.213 53.050 0.057 0.000 0.859 248 N CB 1.907 40.407 38.487 0.021 0.000 1.414 248 N HN 0.102 nan 8.380 nan 0.000 0.529 249 A N 3.231 126.043 122.820 -0.013 0.000 1.986 249 A HA -0.185 4.136 4.320 0.003 0.000 0.220 249 A C 1.047 178.538 177.584 -0.156 0.000 1.171 249 A CA 1.466 53.410 52.037 -0.155 0.000 0.640 249 A CB -0.600 18.199 19.000 -0.335 0.000 0.811 249 A HN 0.738 nan 8.150 nan 0.000 0.451 250 Y N -2.541 117.859 120.300 0.166 0.000 2.263 250 Y HA -0.115 4.436 4.550 0.003 0.000 0.292 250 Y C 2.240 178.283 175.900 0.237 0.000 1.130 250 Y CA 1.275 59.471 58.100 0.160 0.000 1.179 250 Y CB -0.639 37.892 38.460 0.119 0.000 0.998 250 Y HN 0.373 nan 8.280 nan 0.000 0.532 251 Y N 0.563 121.021 120.300 0.263 0.000 2.163 251 Y HA -0.183 4.368 4.550 0.003 0.000 0.288 251 Y C 2.251 178.165 175.900 0.023 0.000 1.136 251 Y CA 1.423 59.594 58.100 0.118 0.000 1.147 251 Y CB -0.512 37.938 38.460 -0.017 0.000 0.987 251 Y HN 0.176 nan 8.280 nan 0.000 0.509 252 E N 0.039 120.328 120.200 0.148 0.000 2.058 252 E HA -0.257 4.094 4.350 0.003 0.000 0.194 252 E C 2.035 178.643 176.600 0.014 0.000 0.997 252 E CA 1.813 58.231 56.400 0.031 0.000 0.801 252 E CB -0.450 29.243 29.700 -0.011 0.000 0.746 252 E HN 0.601 nan 8.360 nan 0.000 0.450 253 M N -0.428 119.180 119.600 0.013 0.000 2.706 253 M HA 0.038 4.520 4.480 0.003 0.000 0.251 253 M C 1.752 178.061 176.300 0.015 0.000 1.070 253 M CA 1.181 56.482 55.300 0.000 0.000 1.073 253 M CB 0.207 32.798 32.600 -0.015 0.000 1.449 253 M HN -0.131 nan 8.290 nan 0.000 0.531 254 S N -0.066 115.650 115.700 0.026 0.000 2.666 254 S HA 0.404 4.875 4.470 0.003 0.000 0.239 254 S C 1.189 175.790 174.600 0.001 0.000 1.031 254 S CA 0.340 58.550 58.200 0.016 0.000 1.015 254 S CB -0.069 63.144 63.200 0.021 0.000 0.981 254 S HN 0.825 nan 8.310 nan 0.000 0.547 255 G N 2.119 110.918 108.800 -0.001 0.000 2.258 255 G HA2 -0.240 3.721 3.960 0.003 0.000 0.274 255 G HA3 -0.240 3.721 3.960 0.003 0.000 0.274 255 G C -0.024 174.864 174.900 -0.020 0.000 1.021 255 G CA 0.587 45.676 45.100 -0.017 0.000 0.798 255 G HN 0.558 nan 8.290 nan 0.000 0.507 256 L N -0.169 121.052 121.223 -0.004 0.000 2.453 256 L HA 0.362 4.704 4.340 0.003 0.000 0.272 256 L C 0.787 177.669 176.870 0.020 0.000 1.182 256 L CA 0.338 55.178 54.840 -0.000 0.000 0.858 256 L CB 0.454 42.470 42.059 -0.072 0.000 1.120 256 L HN 0.320 nan 8.230 nan 0.000 0.474 257 E N 2.394 122.598 120.200 0.008 0.000 2.256 257 E HA 0.623 4.975 4.350 0.003 0.000 0.267 257 E C -1.343 175.290 176.600 0.054 0.000 0.892 257 E CA -0.846 55.540 56.400 -0.023 0.000 0.775 257 E CB 3.019 32.686 29.700 -0.054 0.000 1.207 257 E HN 0.201 nan 8.360 nan 0.000 0.420 258 V N 1.893 121.852 119.914 0.076 0.000 2.531 258 V HA 0.189 4.310 4.120 0.003 0.000 0.301 258 V C 0.019 176.179 176.094 0.111 0.000 1.034 258 V CA -0.844 61.557 62.300 0.168 0.000 0.865 258 V CB 1.802 33.797 31.823 0.287 0.000 0.995 258 V HN 0.848 nan 8.190 nan 0.000 0.424 259 S N 4.039 119.784 115.700 0.074 0.000 2.568 259 S HA 0.213 4.684 4.470 0.003 0.000 0.282 259 S C 0.845 175.523 174.600 0.130 0.000 1.338 259 S CA -0.033 58.174 58.200 0.012 0.000 1.045 259 S CB 0.247 63.468 63.200 0.034 0.000 0.873 259 S HN 0.420 nan 8.310 nan 0.000 0.516 260 F N 1.275 121.287 119.950 0.103 0.000 2.216 260 F HA 0.045 4.573 4.527 0.003 0.000 0.300 260 F C 2.463 178.283 175.800 0.033 0.000 1.085 260 F CA 1.254 59.308 58.000 0.091 0.000 1.326 260 F CB -1.302 37.765 39.000 0.111 0.000 1.027 260 F HN 0.753 nan 8.300 nan 0.000 0.497 261 E N 0.632 120.954 120.200 0.204 0.000 2.118 261 E HA -0.196 4.156 4.350 0.003 0.000 0.195 261 E C 1.951 178.662 176.600 0.185 0.000 0.992 261 E CA 1.579 58.070 56.400 0.152 0.000 0.804 261 E CB -0.184 29.602 29.700 0.144 0.000 0.741 261 E HN 0.231 nan 8.360 nan 0.000 0.458 262 E N 0.047 120.320 120.200 0.121 0.000 2.072 262 E HA -0.077 4.274 4.350 0.003 0.000 0.190 262 E C 2.320 178.830 176.600 -0.149 0.000 0.982 262 E CA 0.760 57.120 56.400 -0.066 0.000 0.803 262 E CB -0.261 29.219 29.700 -0.366 0.000 0.755 262 E HN 0.375 nan 8.360 nan 0.000 0.453 263 L N 0.633 121.858 121.223 0.004 0.000 2.046 263 L HA -0.144 4.198 4.340 0.003 0.000 0.208 263 L C 2.831 179.769 176.870 0.113 0.000 1.077 263 L CA 1.272 56.178 54.840 0.110 0.000 0.747 263 L CB -0.454 41.744 42.059 0.231 0.000 0.896 263 L HN 0.070 nan 8.230 nan 0.000 0.432 264 R N -0.093 120.452 120.500 0.074 0.000 2.081 264 R HA -0.160 4.181 4.340 0.003 0.000 0.235 264 R C 2.155 178.466 176.300 0.018 0.000 1.131 264 R CA 2.063 58.173 56.100 0.016 0.000 0.960 264 R CB -0.374 29.901 30.300 -0.041 0.000 0.856 264 R HN 0.203 nan 8.270 nan 0.000 0.436 265 T N 0.543 115.101 114.554 0.007 0.000 2.777 265 T HA -0.135 4.217 4.350 0.003 0.000 0.266 265 T C 1.275 175.924 174.700 -0.084 0.000 1.040 265 T CA 1.449 63.469 62.100 -0.133 0.000 1.141 265 T CB -0.324 68.221 68.868 -0.538 0.000 0.868 265 T HN 0.288 nan 8.240 nan 0.000 0.444 266 F N 1.523 121.441 119.950 -0.054 0.000 2.146 266 F HA 0.237 4.766 4.527 0.003 0.000 0.298 266 F C 1.605 177.438 175.800 0.056 0.000 1.096 266 F CA 1.222 59.271 58.000 0.082 0.000 1.275 266 F CB -0.595 38.497 39.000 0.153 0.000 1.008 266 F HN 0.385 nan 8.300 nan 0.000 0.480 267 G N -0.285 108.592 108.800 0.127 0.000 2.512 267 G HA2 0.175 4.137 3.960 0.003 0.000 0.240 267 G HA3 0.175 4.137 3.960 0.003 0.000 0.240 267 G C 0.755 175.731 174.900 0.127 0.000 1.246 267 G CA 0.023 45.137 45.100 0.023 0.000 0.919 267 G HN 1.523 nan 8.290 nan 0.000 0.577 268 G N -1.322 107.490 108.800 0.020 0.000 2.594 268 G HA2 -0.270 3.692 3.960 0.003 0.000 0.297 268 G HA3 -0.270 3.692 3.960 0.003 0.000 0.297 268 G C 1.011 175.954 174.900 0.072 0.000 1.273 268 G CA 1.608 46.756 45.100 0.081 0.000 0.974 268 G HN 2.184 nan 8.290 nan 0.000 0.552 269 H N 1.410 120.495 119.070 0.025 0.000 2.491 269 H HA -0.043 4.515 4.556 0.003 0.000 0.290 269 H C 2.339 177.510 175.328 -0.262 0.000 1.050 269 H CA 2.073 58.046 56.048 -0.125 0.000 1.309 269 H CB -0.129 29.567 29.762 -0.109 0.000 1.392 269 H HN 0.491 nan 8.280 nan 0.000 0.554 270 D N 0.544 120.995 120.400 0.085 0.000 2.144 270 D HA -0.092 4.549 4.640 0.003 0.000 0.199 270 D C 2.179 178.460 176.300 -0.032 0.000 0.984 270 D CA 1.272 55.347 54.000 0.126 0.000 0.834 270 D CB -0.372 40.621 40.800 0.321 0.000 0.955 270 D HN 0.444 nan 8.370 nan 0.000 0.465 271 A N 0.456 123.245 122.820 -0.053 0.000 2.125 271 A HA -0.168 4.153 4.320 0.003 0.000 0.219 271 A C 1.832 179.269 177.584 -0.245 0.000 1.156 271 A CA 1.057 53.035 52.037 -0.099 0.000 0.671 271 A CB -0.327 18.627 19.000 -0.078 0.000 0.794 271 A HN 0.162 nan 8.150 nan 0.000 0.459 272 K N -1.221 118.903 120.400 -0.459 0.000 2.432 272 K HA 0.024 4.346 4.320 0.003 0.000 0.196 272 K C 0.732 177.004 176.600 -0.547 0.000 1.038 272 K CA 0.613 56.568 56.287 -0.554 0.000 0.986 272 K CB -0.177 31.840 32.500 -0.806 0.000 0.782 272 K HN 0.484 nan 8.250 nan 0.000 0.485 273 F N 1.173 120.896 119.950 -0.379 0.000 2.604 273 F HA 0.035 4.564 4.527 0.003 0.000 0.298 273 F C 0.916 176.459 175.800 -0.428 0.000 1.131 273 F CA 0.292 57.968 58.000 -0.540 0.000 1.457 273 F CB -0.207 38.187 39.000 -1.010 0.000 1.095 273 F HN -0.123 nan 8.300 nan 0.000 0.574 274 I N 1.758 122.163 120.570 -0.274 0.000 2.291 274 I HA 0.098 4.270 4.170 0.003 0.000 0.292 274 I C -0.121 175.818 176.117 -0.296 0.000 1.064 274 I CA -0.978 60.029 61.300 -0.488 0.000 1.269 274 I CB -0.077 37.597 38.000 -0.542 0.000 1.418 274 I HN 0.028 nan 8.210 nan 0.000 0.485 275 D N 3.767 124.035 120.400 -0.220 0.000 2.378 275 D HA 0.009 4.650 4.640 0.003 0.000 0.238 275 D C 1.026 177.232 176.300 -0.156 0.000 1.180 275 D CA -0.335 53.577 54.000 -0.146 0.000 0.895 275 D CB 0.762 41.515 40.800 -0.079 0.000 1.192 275 D HN 0.369 nan 8.370 nan 0.000 0.438 276 S N 0.132 115.759 115.700 -0.121 0.000 2.374 276 S HA -0.177 4.294 4.470 0.003 0.000 0.227 276 S C 1.861 176.387 174.600 -0.123 0.000 1.037 276 S CA 0.966 59.101 58.200 -0.109 0.000 1.024 276 S CB -0.492 62.657 63.200 -0.085 0.000 0.861 276 S HN 0.479 nan 8.310 nan 0.000 0.456 277 L N 1.209 122.360 121.223 -0.121 0.000 1.989 277 L HA -0.207 4.135 4.340 0.003 0.000 0.211 277 L C 2.811 179.552 176.870 -0.215 0.000 1.071 277 L CA 1.483 56.243 54.840 -0.133 0.000 0.749 277 L CB -0.657 41.343 42.059 -0.099 0.000 0.890 277 L HN 0.368 nan 8.230 nan 0.000 0.431 278 Q N -0.571 119.068 119.800 -0.270 0.000 2.167 278 Q HA -0.246 4.096 4.340 0.003 0.000 0.202 278 Q C 2.079 177.633 176.000 -0.744 0.000 0.970 278 Q CA 1.376 56.873 55.803 -0.510 0.000 0.855 278 Q CB -0.055 28.445 28.738 -0.396 0.000 0.911 278 Q HN 0.352 nan 8.270 nan 0.000 0.438 279 E N 1.323 121.309 120.200 -0.358 0.000 2.072 279 E HA -0.164 4.188 4.350 0.003 0.000 0.191 279 E C 1.510 178.058 176.600 -0.086 0.000 0.985 279 E CA 1.275 57.601 56.400 -0.124 0.000 0.801 279 E CB -0.080 29.591 29.700 -0.050 0.000 0.750 279 E HN 0.255 nan 8.360 nan 0.000 0.452 280 N N 0.713 119.331 118.700 -0.135 0.000 2.244 280 N HA -0.169 4.573 4.740 0.003 0.000 0.183 280 N C 1.666 177.106 175.510 -0.117 0.000 1.016 280 N CA 1.184 54.176 53.050 -0.097 0.000 0.866 280 N CB -0.274 38.155 38.487 -0.098 0.000 0.980 280 N HN 0.441 nan 8.380 nan 0.000 0.430 281 E N 0.161 120.221 120.200 -0.235 0.000 2.051 281 E HA -0.162 4.190 4.350 0.003 0.000 0.192 281 E C 1.321 177.861 176.600 -0.100 0.000 0.991 281 E CA 1.019 57.280 56.400 -0.232 0.000 0.799 281 E CB -0.041 29.417 29.700 -0.404 0.000 0.748 281 E HN 0.152 nan 8.360 nan 0.000 0.449 282 F N 0.978 120.937 119.950 0.015 0.000 2.102 282 F HA -0.067 4.462 4.527 0.003 0.000 0.298 282 F C 2.640 178.488 175.800 0.079 0.000 1.105 282 F CA 1.255 59.288 58.000 0.055 0.000 1.239 282 F CB -1.029 38.126 39.000 0.259 0.000 0.991 282 F HN 0.027 nan 8.300 nan 0.000 0.474 283 R N 0.476 121.086 120.500 0.183 0.000 2.083 283 R HA -0.209 4.133 4.340 0.003 0.000 0.237 283 R C 2.268 178.575 176.300 0.011 0.000 1.137 283 R CA 1.672 57.712 56.100 -0.102 0.000 0.951 283 R CB -0.729 29.491 30.300 -0.132 0.000 0.851 283 R HN 0.310 nan 8.270 nan 0.000 0.434 284 L N 0.108 121.334 121.223 0.004 0.000 2.046 284 L HA -0.188 4.153 4.340 0.003 0.000 0.208 284 L C 2.060 178.943 176.870 0.022 0.000 1.077 284 L CA 1.793 56.634 54.840 0.001 0.000 0.747 284 L CB -0.906 41.146 42.059 -0.011 0.000 0.896 284 L HN 0.247 nan 8.230 nan 0.000 0.432 285 Y N -0.764 119.464 120.300 -0.121 0.000 2.128 285 Y HA -0.330 4.221 4.550 0.003 0.000 0.284 285 Y C 2.201 177.961 175.900 -0.232 0.000 1.154 285 Y CA 2.224 60.195 58.100 -0.215 0.000 1.149 285 Y CB -0.533 37.723 38.460 -0.340 0.000 0.976 285 Y HN 0.307 nan 8.280 nan 0.000 0.505 286 Y N -1.896 118.471 120.300 0.113 0.000 2.439 286 Y HA -0.159 4.392 4.550 0.003 0.000 0.292 286 Y C 2.235 177.945 175.900 -0.316 0.000 1.130 286 Y CA 0.960 59.079 58.100 0.031 0.000 1.254 286 Y CB -1.238 37.386 38.460 0.273 0.000 1.000 286 Y HN 0.329 nan 8.280 nan 0.000 0.554 287 Y N 1.391 121.328 120.300 -0.604 0.000 2.200 287 Y HA -0.223 4.328 4.550 0.003 0.000 0.290 287 Y C 1.889 177.451 175.900 -0.565 0.000 1.137 287 Y CA 1.584 58.944 58.100 -1.234 0.000 1.163 287 Y CB -0.563 37.317 38.460 -0.968 0.000 0.988 287 Y HN 0.019 nan 8.280 nan 0.000 0.518 288 N N 0.388 118.820 118.700 -0.447 0.000 2.223 288 N HA -0.148 4.593 4.740 0.003 0.000 0.185 288 N C 1.630 176.930 175.510 -0.351 0.000 1.016 288 N CA 1.248 54.047 53.050 -0.418 0.000 0.863 288 N CB -0.206 38.111 38.487 -0.283 0.000 0.983 288 N HN 0.324 nan 8.380 nan 0.000 0.429 289 K N 0.402 120.640 120.400 -0.270 0.000 2.097 289 K HA -0.003 4.319 4.320 0.003 0.000 0.205 289 K C 1.825 178.407 176.600 -0.029 0.000 1.050 289 K CA 0.579 56.798 56.287 -0.113 0.000 0.938 289 K CB -0.554 31.980 32.500 0.056 0.000 0.718 289 K HN 0.154 nan 8.250 nan 0.000 0.442 290 F N 1.949 121.704 119.950 -0.325 0.000 2.234 290 F HA -0.083 4.446 4.527 0.003 0.000 0.299 290 F C 2.111 177.647 175.800 -0.441 0.000 1.087 290 F CA 0.958 58.730 58.000 -0.381 0.000 1.340 290 F CB -0.336 38.531 39.000 -0.223 0.000 1.031 290 F HN 0.009 nan 8.300 nan 0.000 0.500 291 K N -0.026 120.186 120.400 -0.313 0.000 2.057 291 K HA -0.167 4.155 4.320 0.003 0.000 0.207 291 K C 1.708 178.165 176.600 -0.238 0.000 1.049 291 K CA 1.611 57.699 56.287 -0.332 0.000 0.931 291 K CB -0.298 31.938 32.500 -0.441 0.000 0.714 291 K HN 0.158 nan 8.250 nan 0.000 0.440 292 D N 0.946 121.211 120.400 -0.226 0.000 2.144 292 D HA -0.131 4.510 4.640 0.003 0.000 0.199 292 D C 1.917 178.084 176.300 -0.222 0.000 0.984 292 D CA 1.056 54.954 54.000 -0.171 0.000 0.834 292 D CB -0.106 40.617 40.800 -0.129 0.000 0.955 292 D HN 0.221 nan 8.370 nan 0.000 0.465 293 I N 1.281 121.614 120.570 -0.395 0.000 2.315 293 I HA -0.217 3.954 4.170 0.003 0.000 0.248 293 I C 2.557 178.394 176.117 -0.467 0.000 1.117 293 I CA 0.787 61.661 61.300 -0.710 0.000 1.404 293 I CB -0.184 37.067 38.000 -1.249 0.000 1.071 293 I HN -0.090 nan 8.210 nan 0.000 0.419 294 A N 0.872 123.500 122.820 -0.321 0.000 1.902 294 A HA -0.212 4.110 4.320 0.003 0.000 0.217 294 A C 2.519 180.102 177.584 -0.002 0.000 1.181 294 A CA 2.178 54.142 52.037 -0.120 0.000 0.623 294 A CB -0.762 18.203 19.000 -0.060 0.000 0.818 294 A HN 0.524 nan 8.150 nan 0.000 0.443 295 S N -1.082 114.590 115.700 -0.048 0.000 2.371 295 S HA -0.129 4.343 4.470 0.003 0.000 0.224 295 S C 1.842 176.458 174.600 0.026 0.000 1.029 295 S CA 1.771 59.969 58.200 -0.003 0.000 0.978 295 S CB -1.190 61.992 63.200 -0.030 0.000 0.833 295 S HN 0.447 nan 8.310 nan 0.000 0.466 296 T N 2.942 117.499 114.554 0.005 0.000 2.833 296 T HA 0.110 4.461 4.350 0.003 0.000 0.269 296 T C 1.657 176.435 174.700 0.129 0.000 1.054 296 T CA 1.328 63.471 62.100 0.071 0.000 1.135 296 T CB -0.509 68.417 68.868 0.098 0.000 0.869 296 T HN 0.305 nan 8.240 nan 0.000 0.466 297 L N 0.978 122.284 121.223 0.138 0.000 2.141 297 L HA -0.054 4.288 4.340 0.003 0.000 0.209 297 L C 2.462 179.473 176.870 0.234 0.000 1.094 297 L CA 0.800 55.773 54.840 0.222 0.000 0.763 297 L CB -0.456 41.743 42.059 0.234 0.000 0.908 297 L HN 0.210 nan 8.230 nan 0.000 0.437 298 N N 0.270 119.083 118.700 0.188 0.000 2.270 298 N HA -0.127 4.615 4.740 0.003 0.000 0.181 298 N C 1.647 177.202 175.510 0.076 0.000 1.016 298 N CA 1.020 54.140 53.050 0.116 0.000 0.870 298 N CB -0.039 38.492 38.487 0.073 0.000 0.979 298 N HN 0.341 nan 8.380 nan 0.000 0.431 299 K N 0.755 121.201 120.400 0.076 0.000 2.288 299 K HA 0.124 4.446 4.320 0.003 0.000 0.201 299 K C 0.664 177.304 176.600 0.067 0.000 1.048 299 K CA 0.067 56.390 56.287 0.060 0.000 0.956 299 K CB 0.118 32.652 32.500 0.056 0.000 0.746 299 K HN 0.086 nan 8.250 nan 0.000 0.461 300 A N 1.364 124.236 122.820 0.087 0.000 2.462 300 A HA 0.082 4.404 4.320 0.003 0.000 0.243 300 A C 0.644 178.270 177.584 0.071 0.000 1.076 300 A CA 0.304 52.392 52.037 0.085 0.000 0.773 300 A CB 0.489 19.552 19.000 0.105 0.000 1.010 300 A HN 0.041 nan 8.150 nan 0.000 0.493 301 K N -0.226 120.211 120.400 0.061 0.000 2.544 301 K HA 0.167 4.489 4.320 0.003 0.000 0.213 301 K C 0.043 176.674 176.600 0.050 0.000 1.392 301 K CA 0.972 57.288 56.287 0.049 0.000 0.980 301 K CB 0.681 33.205 32.500 0.039 0.000 1.177 301 K HN 0.854 nan 8.250 nan 0.000 0.570 302 S N -0.922 114.814 115.700 0.059 0.000 2.618 302 S HA 0.595 5.067 4.470 0.003 0.000 0.277 302 S C -1.000 173.650 174.600 0.083 0.000 1.138 302 S CA -0.927 57.310 58.200 0.063 0.000 0.844 302 S CB 1.660 64.894 63.200 0.056 0.000 1.127 302 S HN 0.083 nan 8.310 nan 0.000 0.474 303 I N 1.371 121.997 120.570 0.094 0.000 2.603 303 I HA 0.655 4.827 4.170 0.003 0.000 0.300 303 I C -1.385 174.831 176.117 0.164 0.000 1.017 303 I CA -1.260 60.127 61.300 0.145 0.000 1.098 303 I CB 1.869 39.942 38.000 0.121 0.000 1.279 303 I HN 0.610 nan 8.210 nan 0.000 0.437 304 V N 6.874 126.925 119.914 0.228 0.000 2.383 304 V HA 0.818 4.940 4.120 0.003 0.000 0.275 304 V C 0.506 176.709 176.094 0.181 0.000 1.036 304 V CA 0.446 62.839 62.300 0.155 0.000 0.889 304 V CB 0.071 31.948 31.823 0.090 0.000 0.985 304 V HN 1.117 nan 8.190 nan 0.000 0.459 305 G N 4.261 113.133 108.800 0.120 0.000 2.525 305 G HA2 0.011 3.973 3.960 0.003 0.000 0.685 305 G HA3 0.011 3.973 3.960 0.003 0.000 0.685 305 G C 0.085 175.055 174.900 0.118 0.000 1.290 305 G CA -0.031 45.137 45.100 0.112 0.000 0.915 305 G HN 1.273 nan 8.290 nan 0.000 0.548 306 T N -3.613 110.999 114.554 0.097 0.000 3.170 306 T HA 0.347 4.698 4.350 0.003 0.000 0.288 306 T C 2.106 176.846 174.700 0.068 0.000 0.992 306 T CA 1.422 63.565 62.100 0.071 0.000 0.909 306 T CB 0.145 69.038 68.868 0.042 0.000 1.133 306 T HN 1.789 nan 8.240 nan 0.000 0.530 307 T N 0.234 114.855 114.554 0.112 0.000 2.788 307 T HA 0.406 4.758 4.350 0.003 0.000 0.268 307 T C 0.898 175.628 174.700 0.049 0.000 1.044 307 T CA 0.732 62.892 62.100 0.102 0.000 1.139 307 T CB -0.291 68.687 68.868 0.184 0.000 0.867 307 T HN 0.852 nan 8.240 nan 0.000 0.454 308 A N 0.775 123.634 122.820 0.065 0.000 2.610 308 A HA 0.671 4.993 4.320 0.003 0.000 0.291 308 A C -0.129 177.459 177.584 0.006 0.000 1.086 308 A CA -0.472 51.549 52.037 -0.027 0.000 0.677 308 A CB 1.051 20.044 19.000 -0.013 0.000 1.278 308 A HN 0.635 nan 8.150 nan 0.000 0.414 309 S N -0.055 115.646 115.700 0.002 0.000 2.617 309 S HA 0.397 4.869 4.470 0.003 0.000 0.269 309 S C 1.008 175.624 174.600 0.027 0.000 1.292 309 S CA 0.029 58.247 58.200 0.030 0.000 1.010 309 S CB 0.843 64.064 63.200 0.036 0.000 0.944 309 S HN 1.642 nan 8.310 nan 0.000 0.536 310 L N 1.420 122.656 121.223 0.022 0.000 2.046 310 L HA -0.119 4.222 4.340 0.003 0.000 0.208 310 L C 2.673 179.553 176.870 0.017 0.000 1.077 310 L CA 2.453 57.297 54.840 0.007 0.000 0.747 310 L CB -1.223 40.858 42.059 0.038 0.000 0.896 310 L HN 0.996 nan 8.230 nan 0.000 0.432 311 Q N -1.826 118.003 119.800 0.048 0.000 2.167 311 Q HA -0.275 4.066 4.340 0.003 0.000 0.202 311 Q C 2.102 178.129 176.000 0.044 0.000 0.970 311 Q CA 2.131 57.971 55.803 0.062 0.000 0.855 311 Q CB -1.210 27.567 28.738 0.065 0.000 0.911 311 Q HN 0.614 nan 8.270 nan 0.000 0.438 312 Y N 0.417 120.672 120.300 -0.074 0.000 2.163 312 Y HA -0.099 4.453 4.550 0.003 0.000 0.288 312 Y C 1.867 177.645 175.900 -0.203 0.000 1.136 312 Y CA 1.770 59.800 58.100 -0.116 0.000 1.147 312 Y CB -0.062 38.324 38.460 -0.123 0.000 0.987 312 Y HN 0.106 nan 8.280 nan 0.000 0.509 313 M N 0.366 119.806 119.600 -0.268 0.000 2.229 313 M HA -0.166 4.316 4.480 0.003 0.000 0.264 313 M C 1.918 178.006 176.300 -0.355 0.000 1.063 313 M CA 1.466 56.449 55.300 -0.529 0.000 1.114 313 M CB -0.964 31.229 32.600 -0.678 0.000 1.387 313 M HN 0.240 nan 8.290 nan 0.000 0.420 314 K N -0.141 120.187 120.400 -0.119 0.000 2.148 314 K HA -0.128 4.194 4.320 0.003 0.000 0.204 314 K C 1.889 178.446 176.600 -0.071 0.000 1.050 314 K CA 0.907 57.220 56.287 0.043 0.000 0.942 314 K CB -0.179 32.462 32.500 0.235 0.000 0.724 314 K HN 0.324 nan 8.250 nan 0.000 0.446 315 N N 1.255 119.864 118.700 -0.153 0.000 2.216 315 N HA -0.124 4.617 4.740 0.003 0.000 0.183 315 N C 1.875 177.192 175.510 -0.321 0.000 1.017 315 N CA 1.461 54.401 53.050 -0.183 0.000 0.861 315 N CB 0.152 38.524 38.487 -0.192 0.000 0.986 315 N HN 0.071 nan 8.380 nan 0.000 0.428 316 V N -1.342 118.233 119.914 -0.566 0.000 2.407 316 V HA -0.100 4.021 4.120 0.003 0.000 0.248 316 V C 1.853 177.645 176.094 -0.503 0.000 1.055 316 V CA 1.334 63.258 62.300 -0.627 0.000 1.049 316 V CB -1.210 30.081 31.823 -0.887 0.000 0.662 316 V HN -0.009 nan 8.190 nan 0.000 0.455 317 F N 0.869 120.693 119.950 -0.210 0.000 2.512 317 F HA 0.239 4.768 4.527 0.003 0.000 0.296 317 F C 2.400 178.124 175.800 -0.126 0.000 1.110 317 F CA 1.102 59.039 58.000 -0.106 0.000 1.446 317 F CB -0.480 38.557 39.000 0.061 0.000 1.092 317 F HN 0.150 nan 8.300 nan 0.000 0.554 318 K N 0.780 121.113 120.400 -0.111 0.000 2.103 318 K HA -0.141 4.180 4.320 0.003 0.000 0.204 318 K C 1.735 178.320 176.600 -0.026 0.000 1.052 318 K CA 1.465 57.647 56.287 -0.176 0.000 0.945 318 K CB -0.024 32.370 32.500 -0.176 0.000 0.722 318 K HN 0.250 nan 8.250 nan 0.000 0.443 319 E N 0.463 120.631 120.200 -0.052 0.000 2.107 319 E HA -0.163 4.189 4.350 0.003 0.000 0.191 319 E C 1.974 178.574 176.600 0.000 0.000 0.982 319 E CA 0.805 57.192 56.400 -0.021 0.000 0.809 319 E CB 0.089 29.752 29.700 -0.062 0.000 0.756 319 E HN 0.253 nan 8.360 nan 0.000 0.459 320 K N 0.549 120.906 120.400 -0.071 0.000 2.002 320 K HA -0.163 4.159 4.320 0.003 0.000 0.209 320 K C 1.329 177.881 176.600 -0.080 0.000 1.048 320 K CA 1.390 57.590 56.287 -0.144 0.000 0.930 320 K CB -0.068 32.172 32.500 -0.433 0.000 0.714 320 K HN 0.116 nan 8.250 nan 0.000 0.438 321 Y N 0.710 121.077 120.300 0.111 0.000 2.466 321 Y HA 0.263 4.814 4.550 0.003 0.000 0.272 321 Y C 0.116 176.136 175.900 0.200 0.000 1.169 321 Y CA 0.023 58.188 58.100 0.108 0.000 1.285 321 Y CB -0.004 38.329 38.460 -0.211 0.000 1.078 321 Y HN 0.035 nan 8.280 nan 0.000 0.523 322 L N 0.212 121.578 121.223 0.238 0.000 3.660 322 L HA -0.293 4.049 4.340 0.003 0.000 0.440 322 L C -0.422 176.578 176.870 0.215 0.000 1.262 322 L CA 0.049 55.009 54.840 0.199 0.000 0.837 322 L CB -1.896 40.286 42.059 0.205 0.000 1.689 322 L HN 0.213 nan 8.230 nan 0.000 0.890 323 L N -0.839 120.487 121.223 0.172 0.000 2.466 323 L HA 0.351 4.692 4.340 0.003 0.000 0.257 323 L C 1.011 178.004 176.870 0.206 0.000 1.189 323 L CA 0.029 54.970 54.840 0.168 0.000 0.813 323 L CB 1.047 43.130 42.059 0.040 0.000 1.118 323 L HN 0.144 nan 8.230 nan 0.000 0.471 324 S N -0.014 115.829 115.700 0.239 0.000 2.549 324 S HA 0.323 4.794 4.470 0.003 0.000 0.297 324 S C -0.601 174.169 174.600 0.282 0.000 1.115 324 S CA -0.644 57.688 58.200 0.220 0.000 1.059 324 S CB 1.652 64.947 63.200 0.158 0.000 1.046 324 S HN 0.518 nan 8.310 nan 0.000 0.506 325 E N 2.252 122.570 120.200 0.197 0.000 2.182 325 E HA 0.266 4.617 4.350 0.003 0.000 0.258 325 E C -1.071 175.531 176.600 0.004 0.000 0.879 325 E CA -0.727 55.712 56.400 0.065 0.000 0.754 325 E CB 0.648 30.371 29.700 0.038 0.000 1.162 325 E HN 0.712 nan 8.360 nan 0.000 0.419 326 D N 1.891 122.273 120.400 -0.029 0.000 2.414 326 D HA -0.019 4.623 4.640 0.003 0.000 0.259 326 D C 1.442 177.717 176.300 -0.041 0.000 1.269 326 D CA 0.152 54.140 54.000 -0.020 0.000 1.028 326 D CB 0.399 41.190 40.800 -0.015 0.000 1.093 326 D HN 0.410 nan 8.370 nan 0.000 0.545 327 T N -2.851 111.688 114.554 -0.026 0.000 2.699 327 T HA -0.213 4.139 4.350 0.003 0.000 0.268 327 T C 1.808 176.482 174.700 -0.044 0.000 1.036 327 T CA 1.464 63.547 62.100 -0.027 0.000 1.147 327 T CB -0.948 67.910 68.868 -0.016 0.000 0.862 327 T HN 0.289 nan 8.240 nan 0.000 0.446 328 S N 0.614 116.284 115.700 -0.051 0.000 2.555 328 S HA 0.333 4.804 4.470 0.003 0.000 0.230 328 S C 1.898 176.438 174.600 -0.100 0.000 0.978 328 S CA 0.669 58.833 58.200 -0.061 0.000 0.934 328 S CB -0.604 62.566 63.200 -0.050 0.000 0.766 328 S HN 1.093 nan 8.310 nan 0.000 0.533 329 G N 0.782 109.499 108.800 -0.139 0.000 2.175 329 G HA2 -0.248 3.713 3.960 0.003 0.000 0.244 329 G HA3 -0.248 3.713 3.960 0.003 0.000 0.244 329 G C -0.004 174.644 174.900 -0.419 0.000 0.982 329 G CA -0.003 44.951 45.100 -0.243 0.000 0.641 329 G HN 0.411 nan 8.290 nan 0.000 0.527 330 K N 0.223 120.457 120.400 -0.276 0.000 2.295 330 K HA 0.604 4.926 4.320 0.003 0.000 0.270 330 K C 0.189 176.629 176.600 -0.267 0.000 1.011 330 K CA -0.116 56.016 56.287 -0.258 0.000 0.953 330 K CB 0.122 32.564 32.500 -0.096 0.000 0.956 330 K HN 0.106 nan 8.250 nan 0.000 0.477 331 F N 0.590 120.549 119.950 0.015 0.000 2.377 331 F HA 0.451 4.979 4.527 0.003 0.000 0.328 331 F C 0.746 176.549 175.800 0.005 0.000 1.094 331 F CA -0.351 57.660 58.000 0.018 0.000 1.093 331 F CB 1.408 40.420 39.000 0.020 0.000 1.214 331 F HN 0.549 nan 8.300 nan 0.000 0.518 332 S N -0.077 115.768 115.700 0.241 0.000 2.570 332 S HA 0.745 5.216 4.470 0.003 0.000 0.270 332 S C -1.610 173.067 174.600 0.129 0.000 1.149 332 S CA -1.018 57.257 58.200 0.125 0.000 0.837 332 S CB 1.275 64.531 63.200 0.094 0.000 1.124 332 S HN 0.317 nan 8.310 nan 0.000 0.465 333 V N 1.879 121.842 119.914 0.081 0.000 2.407 333 V HA 0.432 4.554 4.120 0.003 0.000 0.278 333 V C -0.204 176.025 176.094 0.225 0.000 1.037 333 V CA -0.339 62.047 62.300 0.144 0.000 0.900 333 V CB 1.017 32.849 31.823 0.015 0.000 0.983 333 V HN 0.996 nan 8.190 nan 0.000 0.459 334 D N 3.425 123.977 120.400 0.254 0.000 2.249 334 D HA 0.200 4.841 4.640 0.003 0.000 0.246 334 D C 1.058 177.522 176.300 0.273 0.000 1.114 334 D CA -0.296 53.838 54.000 0.223 0.000 0.854 334 D CB 1.254 42.158 40.800 0.173 0.000 1.132 334 D HN 0.525 nan 8.370 nan 0.000 0.461 335 K N 3.244 123.763 120.400 0.199 0.000 2.044 335 K HA -0.160 4.162 4.320 0.003 0.000 0.210 335 K C 1.690 178.370 176.600 0.133 0.000 1.049 335 K CA 1.161 57.511 56.287 0.105 0.000 0.927 335 K CB -0.027 32.427 32.500 -0.075 0.000 0.713 335 K HN 0.567 nan 8.250 nan 0.000 0.443 336 L N 0.729 122.010 121.223 0.096 0.000 2.012 336 L HA -0.228 4.114 4.340 0.003 0.000 0.210 336 L C 2.465 179.391 176.870 0.093 0.000 1.073 336 L CA 1.621 56.504 54.840 0.071 0.000 0.748 336 L CB -0.319 41.771 42.059 0.052 0.000 0.891 336 L HN 0.193 nan 8.230 nan 0.000 0.431 337 K N -0.879 119.604 120.400 0.140 0.000 2.097 337 K HA -0.192 4.129 4.320 0.003 0.000 0.205 337 K C 2.028 178.740 176.600 0.187 0.000 1.050 337 K CA 1.358 57.735 56.287 0.150 0.000 0.938 337 K CB -0.241 32.367 32.500 0.180 0.000 0.718 337 K HN 0.106 nan 8.250 nan 0.000 0.442 338 F N 2.824 122.855 119.950 0.136 0.000 2.084 338 F HA -0.200 4.329 4.527 0.003 0.000 0.296 338 F C 1.574 177.413 175.800 0.064 0.000 1.111 338 F CA 1.636 59.714 58.000 0.130 0.000 1.224 338 F CB -0.240 38.855 39.000 0.158 0.000 0.991 338 F HN -0.032 nan 8.300 nan 0.000 0.471 339 D N 0.500 120.867 120.400 -0.055 0.000 2.149 339 D HA -0.219 4.423 4.640 0.003 0.000 0.198 339 D C 2.206 178.419 176.300 -0.146 0.000 0.990 339 D CA 1.451 55.362 54.000 -0.148 0.000 0.839 339 D CB -0.420 40.369 40.800 -0.018 0.000 0.948 339 D HN 0.360 nan 8.370 nan 0.000 0.460 340 K N 0.035 120.381 120.400 -0.090 0.000 2.057 340 K HA -0.125 4.196 4.320 0.003 0.000 0.206 340 K C 2.060 178.574 176.600 -0.143 0.000 1.050 340 K CA 0.607 56.839 56.287 -0.092 0.000 0.935 340 K CB -0.132 32.343 32.500 -0.041 0.000 0.715 340 K HN 0.036 nan 8.250 nan 0.000 0.439 341 L N 0.492 121.633 121.223 -0.137 0.000 2.044 341 L HA -0.130 4.211 4.340 0.003 0.000 0.205 341 L C 2.160 178.872 176.870 -0.263 0.000 1.075 341 L CA 1.608 56.353 54.840 -0.157 0.000 0.747 341 L CB -0.826 41.228 42.059 -0.008 0.000 0.903 341 L HN 0.237 nan 8.230 nan 0.000 0.435 342 Y N 0.667 120.649 120.300 -0.531 0.000 2.165 342 Y HA -0.314 4.238 4.550 0.003 0.000 0.286 342 Y C 2.720 178.396 175.900 -0.374 0.000 1.155 342 Y CA 2.524 60.287 58.100 -0.562 0.000 1.164 342 Y CB -0.192 37.720 38.460 -0.914 0.000 0.978 342 Y HN 0.284 nan 8.280 nan 0.000 0.513 343 K N -0.456 119.799 120.400 -0.241 0.000 2.057 343 K HA -0.247 4.075 4.320 0.003 0.000 0.206 343 K C 2.165 178.547 176.600 -0.362 0.000 1.050 343 K CA 1.615 57.748 56.287 -0.257 0.000 0.935 343 K CB -0.284 32.124 32.500 -0.153 0.000 0.715 343 K HN 0.362 nan 8.250 nan 0.000 0.439 344 M N 1.298 120.660 119.600 -0.398 0.000 2.065 344 M HA -0.135 4.347 4.480 0.003 0.000 0.259 344 M C 1.700 177.483 176.300 -0.861 0.000 1.069 344 M CA 1.659 56.601 55.300 -0.597 0.000 1.110 344 M CB -0.258 32.030 32.600 -0.521 0.000 1.328 344 M HN 0.216 nan 8.290 nan 0.000 0.405 345 L N -0.960 119.897 121.223 -0.610 0.000 2.201 345 L HA -0.135 4.207 4.340 0.003 0.000 0.212 345 L C 2.142 178.909 176.870 -0.171 0.000 1.105 345 L CA 1.643 56.267 54.840 -0.359 0.000 0.775 345 L CB -1.019 40.886 42.059 -0.257 0.000 0.913 345 L HN 0.587 nan 8.230 nan 0.000 0.440 346 T N -5.474 108.857 114.554 -0.371 0.000 3.000 346 T HA 0.089 4.441 4.350 0.003 0.000 0.248 346 T C 1.501 176.069 174.700 -0.221 0.000 1.034 346 T CA 0.009 61.916 62.100 -0.322 0.000 1.060 346 T CB 0.278 68.757 68.868 -0.648 0.000 0.983 346 T HN 0.248 nan 8.240 nan 0.000 0.482 347 E N 0.260 120.305 120.200 -0.259 0.000 2.330 347 E HA 0.271 4.622 4.350 0.003 0.000 0.200 347 E C 1.663 178.145 176.600 -0.197 0.000 0.922 347 E CA -0.086 56.197 56.400 -0.195 0.000 0.935 347 E CB 0.423 30.016 29.700 -0.179 0.000 0.917 347 E HN 0.276 nan 8.360 nan 0.000 0.491 348 I N 0.620 121.015 120.570 -0.291 0.000 2.339 348 I HA -0.092 4.079 4.170 0.003 0.000 0.245 348 I C 0.486 176.498 176.117 -0.175 0.000 1.096 348 I CA 0.945 62.073 61.300 -0.286 0.000 1.408 348 I CB -0.474 37.275 38.000 -0.420 0.000 1.092 348 I HN 0.031 nan 8.210 nan 0.000 0.423 349 Y N 3.161 123.347 120.300 -0.191 0.000 2.627 349 Y HA 0.349 4.900 4.550 0.003 0.000 0.347 349 Y C 0.956 176.793 175.900 -0.104 0.000 1.099 349 Y CA -1.331 56.671 58.100 -0.164 0.000 1.408 349 Y CB -0.727 37.668 38.460 -0.108 0.000 1.247 349 Y HN 0.082 nan 8.280 nan 0.000 0.506 350 T N -2.419 112.154 114.554 0.031 0.000 2.896 350 T HA 0.304 4.656 4.350 0.003 0.000 0.297 350 T C 0.849 175.564 174.700 0.026 0.000 1.108 350 T CA -0.947 61.139 62.100 -0.023 0.000 1.004 350 T CB 2.275 71.081 68.868 -0.104 0.000 1.159 350 T HN 0.489 nan 8.240 nan 0.000 0.499 351 E N 0.475 120.632 120.200 -0.072 0.000 2.058 351 E HA -0.245 4.106 4.350 0.003 0.000 0.194 351 E C 1.320 177.817 176.600 -0.172 0.000 0.997 351 E CA 1.872 58.245 56.400 -0.045 0.000 0.801 351 E CB -0.183 29.473 29.700 -0.073 0.000 0.746 351 E HN 0.804 nan 8.360 nan 0.000 0.450 352 D N -0.088 120.028 120.400 -0.474 0.000 2.149 352 D HA -0.167 4.475 4.640 0.003 0.000 0.198 352 D C 1.732 177.953 176.300 -0.132 0.000 0.990 352 D CA 1.275 55.052 54.000 -0.372 0.000 0.839 352 D CB -0.082 40.483 40.800 -0.392 0.000 0.948 352 D HN 0.130 nan 8.370 nan 0.000 0.460 353 N N -0.771 117.859 118.700 -0.117 0.000 2.216 353 N HA -0.105 4.637 4.740 0.003 0.000 0.183 353 N C 1.511 176.981 175.510 -0.067 0.000 1.017 353 N CA 0.486 53.487 53.050 -0.082 0.000 0.861 353 N CB -0.373 38.021 38.487 -0.154 0.000 0.986 353 N HN 0.245 nan 8.380 nan 0.000 0.428 354 F N 0.853 120.745 119.950 -0.098 0.000 2.171 354 F HA -0.083 4.445 4.527 0.003 0.000 0.300 354 F C 2.299 178.050 175.800 -0.082 0.000 1.090 354 F CA 0.524 58.395 58.000 -0.214 0.000 1.293 354 F CB -0.496 38.390 39.000 -0.191 0.000 1.013 354 F HN -0.178 nan 8.300 nan 0.000 0.486 355 V N 0.135 120.173 119.914 0.206 0.000 2.332 355 V HA -0.325 3.796 4.120 0.003 0.000 0.248 355 V C 2.217 178.405 176.094 0.156 0.000 1.055 355 V CA 1.874 64.301 62.300 0.212 0.000 1.038 355 V CB -0.614 31.267 31.823 0.097 0.000 0.651 355 V HN 0.298 nan 8.190 nan 0.000 0.450 356 K N -0.766 119.681 120.400 0.078 0.000 2.097 356 K HA -0.145 4.176 4.320 0.003 0.000 0.206 356 K C 2.053 178.611 176.600 -0.069 0.000 1.049 356 K CA 1.640 57.925 56.287 -0.003 0.000 0.933 356 K CB -0.317 32.142 32.500 -0.069 0.000 0.717 356 K HN 0.381 nan 8.250 nan 0.000 0.442 357 F N -0.230 119.624 119.950 -0.160 0.000 2.206 357 F HA -0.062 4.466 4.527 0.003 0.000 0.298 357 F C 1.811 177.574 175.800 -0.062 0.000 1.090 357 F CA 0.967 58.846 58.000 -0.202 0.000 1.323 357 F CB -0.160 38.585 39.000 -0.426 0.000 1.028 357 F HN -0.093 nan 8.300 nan 0.000 0.492 358 F N 0.029 120.137 119.950 0.264 0.000 2.558 358 F HA 0.058 4.586 4.527 0.003 0.000 0.298 358 F C 0.917 176.820 175.800 0.171 0.000 1.119 358 F CA 0.165 58.285 58.000 0.200 0.000 1.451 358 F CB -0.670 38.448 39.000 0.197 0.000 1.091 358 F HN -0.246 nan 8.300 nan 0.000 0.563 359 K N 0.606 121.200 120.400 0.323 0.000 3.150 359 K HA -0.138 4.184 4.320 0.003 0.000 0.267 359 K C -0.483 176.389 176.600 0.454 0.000 1.028 359 K CA 0.727 57.196 56.287 0.303 0.000 0.753 359 K CB -2.335 30.297 32.500 0.219 0.000 1.288 359 K HN 0.274 nan 8.250 nan 0.000 0.473 360 V N -3.036 117.096 119.914 0.364 0.000 3.113 360 V HA 0.705 4.827 4.120 0.003 0.000 0.316 360 V C 0.365 176.328 176.094 -0.218 0.000 1.125 360 V CA -1.518 60.936 62.300 0.256 0.000 1.026 360 V CB 2.208 34.185 31.823 0.257 0.000 1.080 360 V HN 0.123 nan 8.190 nan 0.000 0.444 361 L N 2.647 123.506 121.223 -0.608 0.000 2.375 361 L HA 0.637 4.979 4.340 0.003 0.000 0.271 361 L C -0.107 176.648 176.870 -0.191 0.000 1.107 361 L CA 0.568 55.001 54.840 -0.679 0.000 0.806 361 L CB 0.860 42.419 42.059 -0.834 0.000 1.146 361 L HN 1.090 nan 8.230 nan 0.000 0.447 362 N N 1.501 119.964 118.700 -0.395 0.000 2.927 362 N HA 0.298 5.040 4.740 0.003 0.000 0.248 362 N C -1.393 173.634 175.510 -0.804 0.000 1.443 362 N CA -0.800 51.837 53.050 -0.689 0.000 0.870 362 N CB 1.868 40.241 38.487 -0.191 0.000 1.444 362 N HN 0.685 nan 8.380 nan 0.000 0.519 363 R N 1.228 121.266 120.500 -0.770 0.000 2.640 363 R HA 0.115 4.457 4.340 0.003 0.000 0.270 363 R C 0.326 176.616 176.300 -0.016 0.000 1.024 363 R CA -0.021 55.874 56.100 -0.341 0.000 1.085 363 R CB 0.515 30.711 30.300 -0.174 0.000 0.963 363 R HN 0.421 nan 8.270 nan 0.000 0.426 364 K N 0.587 120.992 120.400 0.010 0.000 2.400 364 K HA 0.031 4.353 4.320 0.003 0.000 0.194 364 K C 0.418 177.077 176.600 0.098 0.000 1.033 364 K CA 0.619 56.980 56.287 0.123 0.000 1.021 364 K CB 0.391 32.925 32.500 0.057 0.000 0.808 364 K HN 0.766 nan 8.250 nan 0.000 0.505 365 T N -2.014 112.403 114.554 -0.228 0.000 2.853 365 T HA 0.217 4.569 4.350 0.003 0.000 0.311 365 T C -0.467 173.782 174.700 -0.750 0.000 1.307 365 T CA -0.672 61.051 62.100 -0.629 0.000 1.019 365 T CB 0.883 69.621 68.868 -0.218 0.000 1.264 365 T HN 0.064 nan 8.240 nan 0.000 0.497 366 Y N 2.727 122.441 120.300 -0.977 0.000 2.457 366 Y HA 0.431 4.982 4.550 0.003 0.000 0.292 366 Y C 1.127 176.864 175.900 -0.272 0.000 1.125 366 Y CA 0.996 58.804 58.100 -0.486 0.000 1.254 366 Y CB 0.172 38.483 38.460 -0.247 0.000 1.012 366 Y HN 0.502 nan 8.280 nan 0.000 0.555 367 L N 3.301 124.401 121.223 -0.205 0.000 2.437 367 L HA 0.136 4.478 4.340 0.003 0.000 0.243 367 L C -0.342 176.296 176.870 -0.386 0.000 1.346 367 L CA -0.344 54.257 54.840 -0.399 0.000 1.233 367 L CB -1.230 40.540 42.059 -0.481 0.000 1.436 367 L HN 0.356 nan 8.230 nan 0.000 0.416 368 N N -0.116 118.390 118.700 -0.323 0.000 3.379 368 N HA 0.501 5.243 4.740 0.003 0.000 0.350 368 N C -1.060 174.128 175.510 -0.537 0.000 1.553 368 N CA -0.681 52.207 53.050 -0.270 0.000 0.712 368 N CB 0.985 39.395 38.487 -0.129 0.000 1.880 368 N HN -0.108 nan 8.380 nan 0.000 0.648 369 F N -0.117 119.766 119.950 -0.112 0.000 2.539 369 F HA 0.328 4.857 4.527 0.003 0.000 0.318 369 F C -0.259 175.509 175.800 -0.054 0.000 1.135 369 F CA -0.745 57.084 58.000 -0.285 0.000 0.915 369 F CB 1.529 40.131 39.000 -0.662 0.000 1.176 369 F HN 0.217 nan 8.300 nan 0.000 0.440 370 D N 2.630 123.181 120.400 0.251 0.000 2.449 370 D HA 0.105 4.747 4.640 0.003 0.000 0.236 370 D C 0.806 177.410 176.300 0.507 0.000 1.149 370 D CA 0.307 54.498 54.000 0.319 0.000 0.878 370 D CB 1.059 41.945 40.800 0.143 0.000 1.198 370 D HN 0.382 nan 8.370 nan 0.000 0.446 371 K N 0.416 121.090 120.400 0.456 0.000 2.306 371 K HA 0.440 4.762 4.320 0.003 0.000 0.200 371 K C 0.241 176.954 176.600 0.188 0.000 1.083 371 K CA 0.212 56.699 56.287 0.333 0.000 0.959 371 K CB 0.600 33.224 32.500 0.207 0.000 0.994 371 K HN 0.408 nan 8.250 nan 0.000 0.492 372 A N 0.257 123.164 122.820 0.145 0.000 2.566 372 A HA 0.534 4.856 4.320 0.003 0.000 0.290 372 A C -1.736 175.678 177.584 -0.283 0.000 1.071 372 A CA -0.551 51.224 52.037 -0.436 0.000 0.658 372 A CB 1.286 19.901 19.000 -0.642 0.000 1.285 372 A HN -0.108 nan 8.150 nan 0.000 0.427 373 V N 0.673 120.210 119.914 -0.628 0.000 2.540 373 V HA 0.859 4.981 4.120 0.003 0.000 0.302 373 V C -1.707 174.015 176.094 -0.620 0.000 1.035 373 V CA -0.711 61.360 62.300 -0.383 0.000 0.873 373 V CB 1.165 32.877 31.823 -0.186 0.000 0.992 373 V HN 0.755 nan 8.190 nan 0.000 0.428 374 F N 4.504 124.352 119.950 -0.171 0.000 2.522 374 F HA 0.679 5.207 4.527 0.003 0.000 0.324 374 F C 0.066 175.821 175.800 -0.075 0.000 1.077 374 F CA -0.853 57.093 58.000 -0.089 0.000 0.944 374 F CB 1.909 40.926 39.000 0.029 0.000 1.175 374 F HN 0.364 nan 8.300 nan 0.000 0.468 375 K N 3.394 123.848 120.400 0.090 0.000 2.172 375 K HA 0.719 5.040 4.320 0.003 0.000 0.276 375 K C -0.956 175.575 176.600 -0.115 0.000 1.013 375 K CA -0.293 55.886 56.287 -0.180 0.000 0.913 375 K CB 0.577 32.961 32.500 -0.193 0.000 1.055 375 K HN 0.638 nan 8.250 nan 0.000 0.461 376 I N -0.600 119.839 120.570 -0.219 0.000 3.264 376 I HA 0.642 4.813 4.170 0.003 0.000 0.315 376 I C -1.234 174.770 176.117 -0.188 0.000 1.154 376 I CA -1.134 60.065 61.300 -0.168 0.000 0.962 376 I CB 2.425 40.412 38.000 -0.022 0.000 1.265 376 I HN 0.496 nan 8.210 nan 0.000 0.463 377 N N 1.973 120.586 118.700 -0.146 0.000 2.621 377 N HA 0.385 5.127 4.740 0.003 0.000 0.271 377 N C -0.267 175.168 175.510 -0.126 0.000 1.181 377 N CA -0.740 52.231 53.050 -0.132 0.000 0.805 377 N CB 1.181 39.606 38.487 -0.103 0.000 1.351 377 N HN 0.838 nan 8.380 nan 0.000 0.539 378 I N 0.136 120.577 120.570 -0.216 0.000 3.684 378 I HA 0.150 4.321 4.170 0.003 0.000 0.304 378 I C 0.466 176.483 176.117 -0.167 0.000 1.278 378 I CA -0.033 61.074 61.300 -0.322 0.000 1.272 378 I CB 0.203 37.680 38.000 -0.871 0.000 1.029 378 I HN 0.073 nan 8.210 nan 0.000 0.458 379 V N 1.794 121.642 119.914 -0.110 0.000 2.307 379 V HA -0.021 4.101 4.120 0.003 0.000 0.245 379 V C -1.185 174.900 176.094 -0.015 0.000 1.045 379 V CA 1.207 63.474 62.300 -0.055 0.000 1.024 379 V CB -1.759 30.039 31.823 -0.042 0.000 0.651 379 V HN 0.407 nan 8.190 nan 0.000 0.449 380 P HA 0.104 nan 4.420 nan 0.000 0.271 380 P C 0.432 177.749 177.300 0.029 0.000 1.220 380 P CA 0.253 63.358 63.100 0.008 0.000 0.768 380 P CB 0.379 32.080 31.700 0.001 0.000 0.848 381 K N 1.885 122.305 120.400 0.033 0.000 2.280 381 K HA -0.085 4.236 4.320 0.003 0.000 0.202 381 K C 1.445 178.072 176.600 0.045 0.000 1.047 381 K CA 1.290 57.604 56.287 0.045 0.000 0.942 381 K CB -0.378 32.149 32.500 0.045 0.000 0.739 381 K HN 0.381 nan 8.250 nan 0.000 0.457 382 V N -1.267 118.669 119.914 0.037 0.000 3.141 382 V HA -0.071 4.051 4.120 0.003 0.000 0.265 382 V C 1.046 177.169 176.094 0.048 0.000 1.126 382 V CA 1.306 63.627 62.300 0.035 0.000 1.141 382 V CB -0.355 31.482 31.823 0.022 0.000 0.743 382 V HN 0.180 nan 8.190 nan 0.000 0.492 383 N N -1.113 117.624 118.700 0.062 0.000 2.545 383 N HA 0.225 4.966 4.740 0.003 0.000 0.190 383 N C -0.249 175.371 175.510 0.185 0.000 1.043 383 N CA 0.568 53.679 53.050 0.103 0.000 0.879 383 N CB 0.549 39.074 38.487 0.064 0.000 1.210 383 N HN 0.721 nan 8.380 nan 0.000 0.437 384 Y N -0.036 120.219 120.300 -0.075 0.000 2.521 384 Y HA 0.399 4.951 4.550 0.003 0.000 0.332 384 Y C -1.234 174.585 175.900 -0.134 0.000 1.121 384 Y CA -0.883 57.102 58.100 -0.192 0.000 1.037 384 Y CB 1.331 39.544 38.460 -0.412 0.000 1.330 384 Y HN -0.035 nan 8.280 nan 0.000 0.452 385 T N 2.309 116.686 114.554 -0.295 0.000 2.916 385 T HA 0.436 4.788 4.350 0.003 0.000 0.292 385 T C 0.809 175.327 174.700 -0.303 0.000 1.055 385 T CA -0.764 61.245 62.100 -0.152 0.000 1.009 385 T CB 1.447 70.297 68.868 -0.030 0.000 1.118 385 T HN 0.655 nan 8.240 nan 0.000 0.497 386 I N -0.095 120.309 120.570 -0.278 0.000 2.264 386 I HA -0.176 3.996 4.170 0.003 0.000 0.248 386 I C 1.797 177.639 176.117 -0.458 0.000 1.111 386 I CA 1.676 62.727 61.300 -0.414 0.000 1.382 386 I CB -0.403 37.200 38.000 -0.661 0.000 1.060 386 I HN 0.671 nan 8.210 nan 0.000 0.418 387 Y N 0.035 120.311 120.300 -0.040 0.000 2.314 387 Y HA -0.090 4.462 4.550 0.003 0.000 0.294 387 Y C 1.815 177.691 175.900 -0.040 0.000 1.119 387 Y CA 0.708 58.802 58.100 -0.011 0.000 1.179 387 Y CB -0.222 38.240 38.460 0.002 0.000 1.025 387 Y HN 0.154 nan 8.280 nan 0.000 0.541 388 D N -1.483 118.913 120.400 -0.008 0.000 2.500 388 D HA 0.233 4.875 4.640 0.003 0.000 0.217 388 D C 1.518 177.669 176.300 -0.249 0.000 1.159 388 D CA 0.865 54.834 54.000 -0.053 0.000 0.828 388 D CB 0.630 41.433 40.800 0.006 0.000 1.039 388 D HN 0.312 nan 8.370 nan 0.000 0.512 389 G N 1.697 110.104 108.800 -0.655 0.000 2.583 389 G HA2 -0.390 3.572 3.960 0.003 0.000 0.292 389 G HA3 -0.390 3.572 3.960 0.003 0.000 0.292 389 G C 0.710 175.043 174.900 -0.946 0.000 1.203 389 G CA 0.298 44.566 45.100 -1.386 0.000 0.987 389 G HN 0.211 nan 8.290 nan 0.000 0.554 390 F N 1.936 121.746 119.950 -0.234 0.000 2.456 390 F HA 0.192 4.721 4.527 0.003 0.000 0.298 390 F C 1.902 177.730 175.800 0.047 0.000 1.104 390 F CA 0.950 58.979 58.000 0.047 0.000 1.435 390 F CB -0.022 39.125 39.000 0.246 0.000 1.078 390 F HN 0.143 nan 8.300 nan 0.000 0.546 391 N N 2.231 121.061 118.700 0.216 0.000 3.178 391 N HA 0.110 4.852 4.740 0.003 0.000 0.300 391 N C -0.409 175.152 175.510 0.085 0.000 1.242 391 N CA 0.111 53.262 53.050 0.168 0.000 1.192 391 N CB -0.191 38.411 38.487 0.191 0.000 1.463 391 N HN 0.190 nan 8.380 nan 0.000 0.539 392 L N 1.640 122.908 121.223 0.075 0.000 2.584 392 L HA -0.014 4.327 4.340 0.003 0.000 0.272 392 L C 1.359 178.253 176.870 0.039 0.000 1.195 392 L CA -0.115 54.752 54.840 0.046 0.000 0.920 392 L CB -0.030 42.059 42.059 0.050 0.000 1.173 392 L HN 0.261 nan 8.230 nan 0.000 0.489 393 R N 3.832 124.351 120.500 0.031 0.000 2.734 393 R HA 0.045 4.387 4.340 0.003 0.000 0.266 393 R C 0.214 176.522 176.300 0.014 0.000 1.044 393 R CA -0.486 55.626 56.100 0.019 0.000 1.128 393 R CB 0.029 30.337 30.300 0.013 0.000 1.010 393 R HN 0.699 nan 8.270 nan 0.000 0.461 394 N N -0.622 118.082 118.700 0.007 0.000 2.735 394 N HA -0.193 4.548 4.740 0.003 0.000 0.248 394 N C -0.795 174.721 175.510 0.009 0.000 1.083 394 N CA 1.826 54.879 53.050 0.004 0.000 0.703 394 N CB -1.380 37.108 38.487 0.001 0.000 1.005 394 N HN 0.964 nan 8.380 nan 0.000 0.550 395 T N -3.935 110.627 114.554 0.014 0.000 2.812 395 T HA 0.379 4.731 4.350 0.003 0.000 0.294 395 T C 1.122 175.833 174.700 0.018 0.000 1.159 395 T CA -0.408 61.703 62.100 0.018 0.000 1.008 395 T CB 1.186 70.070 68.868 0.027 0.000 1.289 395 T HN 0.026 nan 8.240 nan 0.000 0.514 396 N N 0.425 119.137 118.700 0.019 0.000 2.573 396 N HA -0.029 4.713 4.740 0.003 0.000 0.187 396 N C 1.250 176.778 175.510 0.030 0.000 1.107 396 N CA 0.579 53.640 53.050 0.019 0.000 0.918 396 N CB -0.455 38.041 38.487 0.016 0.000 0.966 396 N HN 0.692 nan 8.380 nan 0.000 0.448 397 L N -0.431 120.818 121.223 0.042 0.000 2.607 397 L HA 0.305 4.647 4.340 0.003 0.000 0.228 397 L C 2.384 179.295 176.870 0.068 0.000 1.123 397 L CA 0.153 55.034 54.840 0.068 0.000 0.890 397 L CB -0.094 42.020 42.059 0.092 0.000 1.103 397 L HN 0.093 nan 8.230 nan 0.000 0.468 398 A N 0.832 123.675 122.820 0.038 0.000 1.898 398 A HA 0.161 4.483 4.320 0.003 0.000 0.216 398 A C 1.422 178.996 177.584 -0.017 0.000 1.181 398 A CA 1.268 53.317 52.037 0.020 0.000 0.620 398 A CB -0.237 18.767 19.000 0.008 0.000 0.819 398 A HN 0.330 nan 8.150 nan 0.000 0.442 399 A N -1.823 120.979 122.820 -0.031 0.000 2.294 399 A HA 0.540 4.862 4.320 0.003 0.000 0.330 399 A C 0.503 178.021 177.584 -0.110 0.000 1.133 399 A CA -0.033 51.949 52.037 -0.092 0.000 0.836 399 A CB -0.078 18.883 19.000 -0.067 0.000 1.190 399 A HN 0.611 nan 8.150 nan 0.000 0.492 400 N N -0.765 117.784 118.700 -0.252 0.000 2.693 400 N HA -0.230 4.512 4.740 0.003 0.000 0.249 400 N C -0.722 174.765 175.510 -0.038 0.000 1.119 400 N CA 0.779 53.695 53.050 -0.223 0.000 0.717 400 N CB -1.552 36.932 38.487 -0.005 0.000 1.071 400 N HN 0.819 nan 8.380 nan 0.000 0.555 401 F N -2.859 117.178 119.950 0.146 0.000 3.093 401 F HA -0.296 4.233 4.527 0.003 0.000 0.287 401 F C 1.279 177.237 175.800 0.264 0.000 0.882 401 F CA 0.501 58.627 58.000 0.209 0.000 1.063 401 F CB -2.108 37.011 39.000 0.198 0.000 1.097 401 F HN 0.292 nan 8.300 nan 0.000 0.604 402 N N 0.688 119.544 118.700 0.260 0.000 2.205 402 N HA -0.120 4.621 4.740 0.003 0.000 0.186 402 N C 2.179 177.784 175.510 0.158 0.000 1.015 402 N CA 1.394 54.551 53.050 0.178 0.000 0.862 402 N CB -0.508 38.036 38.487 0.095 0.000 0.986 402 N HN 0.631 nan 8.380 nan 0.000 0.429 403 G N 0.289 109.218 108.800 0.215 0.000 2.443 403 G HA2 -0.212 3.750 3.960 0.003 0.000 0.219 403 G HA3 -0.212 3.750 3.960 0.003 0.000 0.219 403 G C 1.352 176.383 174.900 0.219 0.000 1.131 403 G CA 0.321 45.565 45.100 0.239 0.000 0.775 403 G HN 0.383 nan 8.290 nan 0.000 0.547 404 Q N -0.216 119.738 119.800 0.257 0.000 2.425 404 Q HA 0.067 4.408 4.340 0.003 0.000 0.204 404 Q C 0.516 176.403 176.000 -0.189 0.000 0.933 404 Q CA -0.396 55.479 55.803 0.120 0.000 0.939 404 Q CB 0.223 29.194 28.738 0.388 0.000 1.044 404 Q HN 0.280 nan 8.270 nan 0.000 0.513 405 N N 1.583 120.165 118.700 -0.197 0.000 2.399 405 N HA -0.039 4.703 4.740 0.003 0.000 0.259 405 N C 0.775 175.951 175.510 -0.557 0.000 1.160 405 N CA 0.361 53.005 53.050 -0.676 0.000 0.946 405 N CB 1.142 39.385 38.487 -0.408 0.000 1.156 405 N HN 0.144 nan 8.380 nan 0.000 0.489 406 T N 0.583 114.654 114.554 -0.806 0.000 3.007 406 T HA -0.042 4.309 4.350 0.003 0.000 0.270 406 T C 1.100 175.598 174.700 -0.337 0.000 1.107 406 T CA 1.039 62.707 62.100 -0.721 0.000 1.118 406 T CB 0.043 68.261 68.868 -1.085 0.000 0.889 406 T HN 0.529 nan 8.240 nan 0.000 0.506 407 E N 0.450 120.453 120.200 -0.330 0.000 2.122 407 E HA 0.175 4.526 4.350 0.003 0.000 0.190 407 E C 2.026 178.547 176.600 -0.132 0.000 0.977 407 E CA 0.626 56.909 56.400 -0.195 0.000 0.820 407 E CB -0.034 29.547 29.700 -0.198 0.000 0.770 407 E HN 0.526 nan 8.360 nan 0.000 0.462 408 I N 1.070 121.553 120.570 -0.144 0.000 2.277 408 I HA -0.136 4.036 4.170 0.003 0.000 0.243 408 I C 1.445 177.538 176.117 -0.040 0.000 1.094 408 I CA 0.610 61.865 61.300 -0.075 0.000 1.393 408 I CB 0.079 38.044 38.000 -0.059 0.000 1.078 408 I HN -0.023 nan 8.210 nan 0.000 0.417 409 N N 1.794 120.478 118.700 -0.027 0.000 2.758 409 N HA -0.021 4.721 4.740 0.003 0.000 0.293 409 N C 0.958 176.504 175.510 0.059 0.000 1.273 409 N CA -0.115 52.951 53.050 0.026 0.000 1.022 409 N CB -0.468 38.069 38.487 0.084 0.000 1.334 409 N HN 0.274 nan 8.380 nan 0.000 0.519 410 N N 0.783 119.490 118.700 0.012 0.000 2.364 410 N HA -0.221 4.521 4.740 0.003 0.000 0.183 410 N C 1.467 176.976 175.510 -0.003 0.000 1.022 410 N CA 0.986 54.049 53.050 0.022 0.000 0.883 410 N CB -0.360 38.120 38.487 -0.012 0.000 0.965 410 N HN 0.592 nan 8.380 nan 0.000 0.438 411 M N -1.137 118.438 119.600 -0.042 0.000 2.549 411 M HA 0.098 4.580 4.480 0.003 0.000 0.260 411 M C 0.254 176.459 176.300 -0.157 0.000 1.076 411 M CA 1.345 56.602 55.300 -0.072 0.000 1.090 411 M CB -0.447 32.121 32.600 -0.053 0.000 1.418 411 M HN -0.100 nan 8.290 nan 0.000 0.486 412 N N -0.472 118.044 118.700 -0.307 0.000 2.280 412 N HA 0.268 5.010 4.740 0.003 0.000 0.192 412 N C -1.235 173.624 175.510 -1.086 0.000 1.109 412 N CA 0.057 52.709 53.050 -0.665 0.000 0.855 412 N CB 0.521 38.495 38.487 -0.856 0.000 0.974 412 N HN 0.215 nan 8.380 nan 0.000 0.482 413 F N -0.877 118.952 119.950 -0.202 0.000 2.569 413 F HA 0.413 4.942 4.527 0.003 0.000 0.312 413 F C -0.327 175.449 175.800 -0.041 0.000 1.109 413 F CA -0.935 56.935 58.000 -0.216 0.000 0.919 413 F CB 2.027 40.670 39.000 -0.594 0.000 1.211 413 F HN -0.354 nan 8.300 nan 0.000 0.446 414 T N 2.482 117.179 114.554 0.238 0.000 2.833 414 T HA 0.219 4.571 4.350 0.003 0.000 0.297 414 T C -0.506 174.331 174.700 0.228 0.000 1.015 414 T CA -0.833 61.370 62.100 0.173 0.000 0.963 414 T CB 0.912 69.812 68.868 0.052 0.000 0.955 414 T HN 0.485 nan 8.240 nan 0.000 0.449 415 K N 4.105 124.626 120.400 0.202 0.000 2.412 415 K HA 0.248 4.570 4.320 0.003 0.000 0.284 415 K C 0.576 177.060 176.600 -0.193 0.000 1.046 415 K CA -0.182 56.022 56.287 -0.138 0.000 0.999 415 K CB 0.307 32.683 32.500 -0.206 0.000 0.941 415 K HN 0.559 nan 8.250 nan 0.000 0.474 416 L N 3.262 124.296 121.223 -0.316 0.000 2.357 416 L HA 0.180 4.522 4.340 0.003 0.000 0.211 416 L C 0.640 177.346 176.870 -0.273 0.000 1.075 416 L CA 0.294 54.974 54.840 -0.267 0.000 0.830 416 L CB 0.097 41.890 42.059 -0.442 0.000 0.996 416 L HN 0.582 nan 8.230 nan 0.000 0.467 417 K N 0.007 120.136 120.400 -0.452 0.000 2.557 417 K HA 0.264 4.586 4.320 0.003 0.000 0.261 417 K C -1.538 174.617 176.600 -0.742 0.000 0.932 417 K CA -0.600 55.408 56.287 -0.464 0.000 0.829 417 K CB 2.175 34.458 32.500 -0.361 0.000 1.358 417 K HN -0.217 nan 8.250 nan 0.000 0.430 418 N N 2.115 120.492 118.700 -0.537 0.000 2.430 418 N HA 0.396 5.138 4.740 0.003 0.000 0.292 418 N C -0.393 174.867 175.510 -0.417 0.000 1.051 418 N CA -0.373 52.390 53.050 -0.479 0.000 0.917 418 N CB 0.620 38.966 38.487 -0.234 0.000 1.164 418 N HN 0.409 nan 8.380 nan 0.000 0.484 419 F N -0.449 119.470 119.950 -0.051 0.000 2.678 419 F HA 0.232 4.761 4.527 0.003 0.000 0.291 419 F C 1.078 176.895 175.800 0.027 0.000 1.123 419 F CA -0.064 57.892 58.000 -0.074 0.000 1.395 419 F CB -0.455 38.523 39.000 -0.036 0.000 1.121 419 F HN 0.277 nan 8.300 nan 0.000 0.592 420 T N 0.637 115.352 114.554 0.268 0.000 2.908 420 T HA 0.340 4.692 4.350 0.003 0.000 0.301 420 T C 1.310 176.092 174.700 0.136 0.000 1.019 420 T CA 1.261 63.506 62.100 0.241 0.000 1.152 420 T CB 0.185 69.121 68.868 0.113 0.000 0.966 420 T HN 0.630 nan 8.240 nan 0.000 0.540 421 G N 2.476 111.370 108.800 0.156 0.000 2.199 421 G HA2 -0.235 3.727 3.960 0.003 0.000 0.254 421 G HA3 -0.235 3.727 3.960 0.003 0.000 0.254 421 G C 0.716 175.648 174.900 0.054 0.000 0.982 421 G CA 0.169 45.309 45.100 0.066 0.000 0.632 421 G HN 0.673 nan 8.290 nan 0.000 0.529 422 L N -0.069 121.172 121.223 0.030 0.000 2.607 422 L HA 0.424 4.766 4.340 0.003 0.000 0.228 422 L C 1.228 177.985 176.870 -0.187 0.000 1.123 422 L CA -0.379 54.402 54.840 -0.099 0.000 0.890 422 L CB -0.174 41.797 42.059 -0.147 0.000 1.103 422 L HN 0.156 nan 8.230 nan 0.000 0.468 423 F N 0.000 119.911 119.950 -0.065 0.000 2.286 423 F HA 0.000 4.529 4.527 0.003 0.000 0.279 423 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 423 F CB 0.000 38.903 39.000 -0.161 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574