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 2imb_1_A DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIXXXXXX XPVKAFKIHN DATA SEQUENCE KIWVIPERDT FTNPEEGDLN PPXXXXXVPV SYYDSTYLST DNEKDNYLKG DATA SEQUENCE VTKLFERIYS TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DATA SEQUENCE DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DATA SEQUENCE DFTFGFEESL XXXXXXXXXA GKFATDPAVT LAHELIHAGH RLYGIAINPN DATA SEQUENCE RVFKXXXXXX XXXXXXEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF DATA SEQUENCE KDIASTLNKA KSIVGXXASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK DATA SEQUENCE LYKMLTEIYT EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF DATA SEQUENCE NLRNTNLAAN FNGQNTEINN MNFTKLKN 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.590 174.600 -0.016 0.000 1.055 -9 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 -9 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 -8 S N 0.884 116.573 115.700 -0.019 0.000 2.446 -8 S HA 0.361 4.849 4.470 0.029 0.000 0.225 -8 S C 1.458 176.042 174.600 -0.027 0.000 1.016 -8 S CA 0.851 59.039 58.200 -0.020 0.000 0.943 -8 S CB -0.070 63.120 63.200 -0.018 0.000 0.786 -8 S HN 1.648 nan 8.310 nan 0.000 0.508 -7 G N 1.624 110.401 108.800 -0.037 0.000 2.246 -7 G HA2 -0.238 3.739 3.960 0.029 0.000 0.273 -7 G HA3 -0.238 3.739 3.960 0.029 0.000 0.273 -7 G C 0.527 175.387 174.900 -0.067 0.000 1.055 -7 G CA 0.381 45.446 45.100 -0.058 0.000 0.851 -7 G HN 0.485 nan 8.290 nan 0.000 0.500 -6 L N -1.373 119.822 121.223 -0.047 0.000 2.362 -6 L HA 0.035 4.392 4.340 0.029 0.000 0.219 -6 L C 1.000 177.846 176.870 -0.041 0.000 1.134 -6 L CA 0.954 55.773 54.840 -0.035 0.000 0.807 -6 L CB 0.015 42.061 42.059 -0.022 0.000 0.927 -6 L HN 0.255 nan 8.230 nan 0.000 0.447 -5 V N 0.339 120.217 119.914 -0.059 0.000 2.383 -5 V HA 0.167 4.304 4.120 0.029 0.000 0.261 -5 V C -1.223 174.828 176.094 -0.071 0.000 0.987 -5 V CA -0.707 61.561 62.300 -0.053 0.000 0.853 -5 V CB 0.838 32.627 31.823 -0.057 0.000 1.095 -5 V HN 0.063 nan 8.190 nan 0.000 0.461 -4 P HA -0.010 nan 4.420 nan 0.000 0.221 -4 P C 0.493 177.792 177.300 -0.002 0.000 1.150 -4 P CA 0.749 63.758 63.100 -0.151 0.000 0.800 -4 P CB 0.710 32.109 31.700 -0.500 0.000 0.787 -3 R N -0.634 119.900 120.500 0.058 0.000 2.628 -3 R HA 0.518 4.876 4.340 0.029 0.000 0.288 -3 R C 0.233 176.580 176.300 0.079 0.000 0.980 -3 R CA 0.119 56.287 56.100 0.114 0.000 0.891 -3 R CB 2.108 32.535 30.300 0.211 0.000 1.188 -3 R HN 0.162 nan 8.270 nan 0.000 0.450 -2 G N 0.749 109.586 108.800 0.061 0.000 2.615 -2 G HA2 -0.324 3.654 3.960 0.029 0.000 0.218 -2 G HA3 -0.324 3.654 3.960 0.029 0.000 0.218 -2 G C 0.459 175.368 174.900 0.014 0.000 1.339 -2 G CA 0.073 45.205 45.100 0.053 0.000 0.884 -2 G HN 0.644 nan 8.290 nan 0.000 0.559 -1 S N -1.402 114.315 115.700 0.029 0.000 2.502 -1 S HA 0.424 4.911 4.470 0.029 0.000 0.228 -1 S C 0.860 175.262 174.600 -0.331 0.000 1.061 -1 S CA 1.536 59.686 58.200 -0.083 0.000 0.935 -1 S CB 0.216 63.454 63.200 0.063 0.000 0.809 -1 S HN 1.102 nan 8.310 nan 0.000 0.510 0 H N -0.297 118.770 119.070 -0.004 0.000 2.907 0 H HA 0.575 5.148 4.556 0.029 0.000 0.361 0 H C -0.692 174.633 175.328 -0.006 0.000 1.194 0 H CA -0.947 55.089 56.048 -0.020 0.000 1.152 0 H CB 0.918 30.658 29.762 -0.037 0.000 1.867 0 H HN 0.107 nan 8.280 nan 0.000 0.561 1 M N 1.314 120.974 119.600 0.101 0.000 2.245 1 M HA 0.027 4.525 4.480 0.029 0.000 0.344 1 M C 0.703 177.038 176.300 0.059 0.000 1.170 1 M CA 0.669 56.005 55.300 0.061 0.000 1.135 1 M CB 0.685 33.297 32.600 0.020 0.000 1.574 1 M HN 0.669 nan 8.290 nan 0.000 0.452 2 Q N 1.068 120.917 119.800 0.082 0.000 2.391 2 Q HA 0.044 4.402 4.340 0.029 0.000 0.211 2 Q C 0.995 176.920 176.000 -0.125 0.000 0.908 2 Q CA 0.814 56.664 55.803 0.077 0.000 0.920 2 Q CB 0.501 29.395 28.738 0.259 0.000 1.056 2 Q HN 0.765 nan 8.270 nan 0.000 0.523 3 F N -0.045 119.669 119.950 -0.394 0.000 2.490 3 F HA 0.172 4.718 4.527 0.033 0.000 0.280 3 F C 0.490 176.184 175.800 -0.177 0.000 1.030 3 F CA -0.154 57.507 58.000 -0.566 0.000 1.367 3 F CB 0.815 39.310 39.000 -0.842 0.000 1.131 3 F HN -0.335 nan 8.300 nan 0.000 0.632 4 V N 2.879 122.767 119.914 -0.044 0.000 2.555 4 V HA 0.033 4.171 4.120 0.029 0.000 0.286 4 V C 0.542 176.541 176.094 -0.157 0.000 1.044 4 V CA -0.158 62.080 62.300 -0.104 0.000 1.026 4 V CB 0.926 32.744 31.823 -0.008 0.000 0.981 4 V HN 0.315 nan 8.190 nan 0.000 0.480 5 N N 2.745 121.311 118.700 -0.223 0.000 2.416 5 N HA 0.037 4.795 4.740 0.029 0.000 0.177 5 N C 0.319 175.637 175.510 -0.320 0.000 1.036 5 N CA 0.781 53.675 53.050 -0.260 0.000 0.901 5 N CB 0.210 38.526 38.487 -0.285 0.000 0.976 5 N HN 0.532 nan 8.380 nan 0.000 0.444 6 K N 0.600 120.698 120.400 -0.503 0.000 2.469 6 K HA 0.264 4.601 4.320 0.029 0.000 0.254 6 K C -0.594 175.659 176.600 -0.578 0.000 0.939 6 K CA -0.392 55.480 56.287 -0.692 0.000 0.812 6 K CB 1.926 33.586 32.500 -1.399 0.000 1.301 6 K HN -0.015 nan 8.250 nan 0.000 0.433 7 Q N 2.246 121.847 119.800 -0.331 0.000 2.513 7 Q HA 0.161 4.519 4.340 0.029 0.000 0.227 7 Q C -0.559 175.356 176.000 -0.141 0.000 1.257 7 Q CA -0.025 55.669 55.803 -0.181 0.000 0.915 7 Q CB -0.311 28.375 28.738 -0.088 0.000 1.507 7 Q HN 0.233 nan 8.270 nan 0.000 0.543 8 F N 1.354 121.303 119.950 -0.002 0.000 2.410 8 F HA 0.164 4.708 4.527 0.029 0.000 0.334 8 F C 1.006 176.796 175.800 -0.016 0.000 1.134 8 F CA -0.275 57.734 58.000 0.014 0.000 1.227 8 F CB 0.566 39.575 39.000 0.015 0.000 1.194 8 F HN 0.311 nan 8.300 nan 0.000 0.571 9 N N 0.893 119.735 118.700 0.237 0.000 2.319 9 N HA 0.069 4.826 4.740 0.029 0.000 0.305 9 N C 0.403 176.003 175.510 0.151 0.000 1.103 9 N CA -0.593 52.541 53.050 0.140 0.000 0.815 9 N CB 1.248 39.807 38.487 0.120 0.000 1.288 9 N HN 0.638 nan 8.380 nan 0.000 0.493 10 Y N 1.932 122.229 120.300 -0.005 0.000 2.256 10 Y HA -0.090 4.478 4.550 0.029 0.000 0.288 10 Y C 1.610 177.623 175.900 0.188 0.000 1.155 10 Y CA 1.813 59.947 58.100 0.057 0.000 1.203 10 Y CB 0.232 38.699 38.460 0.012 0.000 0.980 10 Y HN 0.453 nan 8.280 nan 0.000 0.530 11 K N 0.393 120.858 120.400 0.109 0.000 2.525 11 K HA -0.043 4.294 4.320 0.029 0.000 0.192 11 K C -0.183 176.427 176.600 0.017 0.000 1.029 11 K CA 0.224 56.532 56.287 0.035 0.000 1.029 11 K CB -0.141 32.409 32.500 0.083 0.000 0.814 11 K HN 0.222 nan 8.250 nan 0.000 0.503 12 D N 2.453 122.891 120.400 0.064 0.000 2.525 12 D HA 0.000 4.658 4.640 0.029 0.000 0.235 12 D C -2.397 173.893 176.300 -0.017 0.000 1.137 12 D CA -1.169 52.873 54.000 0.069 0.000 0.868 12 D CB 0.390 41.298 40.800 0.180 0.000 1.180 12 D HN -0.061 nan 8.370 nan 0.000 0.465 13 P HA -0.041 nan 4.420 nan 0.000 0.264 13 P C -0.101 177.143 177.300 -0.094 0.000 1.193 13 P CA -0.188 62.886 63.100 -0.044 0.000 0.763 13 P CB 0.487 32.179 31.700 -0.013 0.000 0.810 14 V N 3.628 123.454 119.914 -0.148 0.000 2.814 14 V HA -0.102 4.036 4.120 0.029 0.000 0.307 14 V C 1.406 177.442 176.094 -0.096 0.000 1.089 14 V CA 1.304 63.487 62.300 -0.196 0.000 1.212 14 V CB 0.123 31.822 31.823 -0.206 0.000 0.912 14 V HN 0.822 nan 8.190 nan 0.000 0.497 15 N N 1.889 120.533 118.700 -0.093 0.000 2.082 15 N HA 0.243 5.000 4.740 0.029 0.000 0.228 15 N C 0.928 176.419 175.510 -0.030 0.000 1.341 15 N CA 0.640 53.663 53.050 -0.045 0.000 0.873 15 N CB 0.991 39.462 38.487 -0.026 0.000 1.137 15 N HN 0.918 nan 8.380 nan 0.000 0.505 16 G N -0.430 108.350 108.800 -0.033 0.000 2.234 16 G HA2 -0.335 3.642 3.960 0.029 0.000 0.260 16 G HA3 -0.335 3.642 3.960 0.029 0.000 0.260 16 G C 0.633 175.556 174.900 0.037 0.000 0.987 16 G CA 0.798 45.897 45.100 -0.001 0.000 0.625 16 G HN 0.274 nan 8.290 nan 0.000 0.532 17 V N 0.964 120.891 119.914 0.022 0.000 2.784 17 V HA 0.232 4.370 4.120 0.029 0.000 0.231 17 V C 1.940 178.028 176.094 -0.011 0.000 1.128 17 V CA 2.087 64.403 62.300 0.026 0.000 1.178 17 V CB 0.065 31.883 31.823 -0.008 0.000 0.943 17 V HN 0.476 nan 8.190 nan 0.000 0.500 18 D N -0.654 119.704 120.400 -0.071 0.000 2.433 18 D HA 0.206 4.864 4.640 0.029 0.000 0.211 18 D C 0.175 176.319 176.300 -0.260 0.000 1.114 18 D CA 0.178 54.065 54.000 -0.188 0.000 0.837 18 D CB 0.196 40.980 40.800 -0.026 0.000 0.984 18 D HN 0.446 nan 8.370 nan 0.000 0.505 19 I N 0.731 121.169 120.570 -0.220 0.000 2.478 19 I HA 0.714 4.902 4.170 0.029 0.000 0.287 19 I C -0.794 175.134 176.117 -0.316 0.000 1.042 19 I CA -0.889 60.140 61.300 -0.451 0.000 1.067 19 I CB 2.020 39.749 38.000 -0.451 0.000 1.233 19 I HN 0.078 nan 8.210 nan 0.000 0.431 20 A N 4.728 127.340 122.820 -0.346 0.000 2.608 20 A HA 0.693 5.031 4.320 0.029 0.000 0.292 20 A C -1.927 175.440 177.584 -0.363 0.000 1.066 20 A CA -0.530 51.358 52.037 -0.247 0.000 0.676 20 A CB 0.967 19.967 19.000 0.001 0.000 1.277 20 A HN 0.527 nan 8.150 nan 0.000 0.413 21 Y N 1.211 121.430 120.300 -0.135 0.000 2.335 21 Y HA 0.559 5.126 4.550 0.030 0.000 0.331 21 Y C 0.835 176.666 175.900 -0.115 0.000 1.094 21 Y CA 0.329 58.355 58.100 -0.123 0.000 1.253 21 Y CB 0.958 39.350 38.460 -0.114 0.000 1.203 21 Y HN 0.678 nan 8.280 nan 0.000 0.508 22 I N 0.944 121.530 120.570 0.027 0.000 2.969 22 I HA 0.720 4.908 4.170 0.029 0.000 0.307 22 I C -1.576 174.529 176.117 -0.020 0.000 1.149 22 I CA -1.361 59.911 61.300 -0.046 0.000 1.008 22 I CB 2.791 40.626 38.000 -0.275 0.000 1.232 22 I HN 0.582 nan 8.210 nan 0.000 0.435 23 K N 3.623 124.011 120.400 -0.021 0.000 2.477 23 K HA 0.634 4.971 4.320 0.029 0.000 0.255 23 K C -1.455 175.070 176.600 -0.126 0.000 0.952 23 K CA -0.853 55.380 56.287 -0.089 0.000 0.826 23 K CB 2.512 34.980 32.500 -0.052 0.000 1.331 23 K HN 0.529 nan 8.250 nan 0.000 0.437 33 V N -1.135 118.820 119.914 0.068 0.000 2.864 33 V HA 0.721 4.858 4.120 0.029 0.000 0.314 33 V C -0.161 175.986 176.094 0.088 0.000 1.073 33 V CA -0.887 61.471 62.300 0.096 0.000 0.956 33 V CB 2.886 34.661 31.823 -0.080 0.000 1.023 33 V HN 0.518 nan 8.190 nan 0.000 0.435 34 K N 2.119 122.547 120.400 0.046 0.000 2.258 34 K HA 0.783 5.121 4.320 0.029 0.000 0.284 34 K C -0.345 176.174 176.600 -0.135 0.000 1.051 34 K CA 0.096 56.223 56.287 -0.267 0.000 0.923 34 K CB 1.221 33.498 32.500 -0.371 0.000 1.046 34 K HN 1.228 nan 8.250 nan 0.000 0.474 35 A N 3.804 126.441 122.820 -0.306 0.000 2.515 35 A HA 0.739 5.077 4.320 0.029 0.000 0.296 35 A C -1.720 175.680 177.584 -0.307 0.000 1.094 35 A CA -0.758 51.261 52.037 -0.030 0.000 0.718 35 A CB 0.805 19.900 19.000 0.159 0.000 1.307 35 A HN 0.576 nan 8.150 nan 0.000 0.408 36 F N 0.594 120.571 119.950 0.045 0.000 2.493 36 F HA 0.497 5.042 4.527 0.030 0.000 0.329 36 F C 0.379 175.953 175.800 -0.377 0.000 1.126 36 F CA -0.495 57.276 58.000 -0.382 0.000 0.937 36 F CB 2.364 41.007 39.000 -0.596 0.000 1.146 36 F HN 0.537 nan 8.300 nan 0.000 0.442 37 K N 4.921 124.943 120.400 -0.630 0.000 2.250 37 K HA 0.330 4.667 4.320 0.029 0.000 0.280 37 K C 0.990 177.427 176.600 -0.271 0.000 1.098 37 K CA -0.164 55.562 56.287 -0.936 0.000 0.916 37 K CB 0.329 31.892 32.500 -1.562 0.000 1.209 37 K HN 0.868 nan 8.250 nan 0.000 0.461 38 I N 0.094 120.555 120.570 -0.182 0.000 2.876 38 I HA 0.140 4.328 4.170 0.029 0.000 0.264 38 I C 0.260 176.253 176.117 -0.206 0.000 1.204 38 I CA 0.279 61.540 61.300 -0.064 0.000 1.485 38 I CB -0.042 37.900 38.000 -0.097 0.000 1.103 38 I HN 0.549 nan 8.210 nan 0.000 0.446 39 H N 0.337 119.157 119.070 -0.416 0.000 3.003 39 H HA 0.316 4.891 4.556 0.031 0.000 0.327 39 H C -0.798 174.313 175.328 -0.362 0.000 1.353 39 H CA -0.865 54.878 56.048 -0.508 0.000 1.142 39 H CB 0.897 30.144 29.762 -0.859 0.000 1.864 39 H HN 0.087 nan 8.280 nan 0.000 0.529 40 N N 2.782 121.128 118.700 -0.590 0.000 2.315 40 N HA -0.028 4.729 4.740 0.029 0.000 0.270 40 N C -0.414 175.095 175.510 -0.000 0.000 1.329 40 N CA 1.223 54.122 53.050 -0.252 0.000 0.860 40 N CB 0.159 38.483 38.487 -0.271 0.000 1.095 40 N HN 0.639 nan 8.380 nan 0.000 0.487 41 K N 1.194 121.617 120.400 0.037 0.000 3.509 41 K HA -0.161 4.177 4.320 0.029 0.000 0.302 41 K C -0.721 175.987 176.600 0.180 0.000 1.355 41 K CA 0.716 57.088 56.287 0.143 0.000 0.953 41 K CB -2.220 30.361 32.500 0.135 0.000 1.321 41 K HN 0.603 nan 8.250 nan 0.000 0.461 42 I N 0.081 120.712 120.570 0.103 0.000 2.512 42 I HA 0.375 4.562 4.170 0.029 0.000 0.287 42 I C -0.632 175.502 176.117 0.030 0.000 1.069 42 I CA -0.703 60.662 61.300 0.108 0.000 1.056 42 I CB 1.216 39.240 38.000 0.040 0.000 1.229 42 I HN -0.084 nan 8.210 nan 0.000 0.429 43 W N 5.078 126.381 121.300 0.004 0.000 2.761 43 W HA 0.683 5.361 4.660 0.029 0.000 0.340 43 W C -0.766 175.796 176.519 0.072 0.000 1.072 43 W CA -0.741 56.618 57.345 0.025 0.000 1.215 43 W CB 1.734 31.197 29.460 0.005 0.000 1.420 43 W HN -0.015 nan 8.180 nan 0.000 0.519 44 V N 4.290 124.413 119.914 0.349 0.000 2.459 44 V HA 0.465 4.603 4.120 0.029 0.000 0.295 44 V C -0.245 176.086 176.094 0.394 0.000 1.029 44 V CA -0.959 61.555 62.300 0.357 0.000 0.874 44 V CB 1.375 33.398 31.823 0.333 0.000 0.985 44 V HN 0.349 nan 8.190 nan 0.000 0.438 45 I N 6.146 126.915 120.570 0.330 0.000 2.464 45 I HA 0.318 4.506 4.170 0.029 0.000 0.277 45 I C -2.297 173.900 176.117 0.134 0.000 1.040 45 I CA -1.813 59.638 61.300 0.252 0.000 1.153 45 I CB 1.962 40.073 38.000 0.185 0.000 1.274 45 I HN 0.433 nan 8.210 nan 0.000 0.469 46 P HA 0.106 nan 4.420 nan 0.000 0.235 46 P C -0.499 176.593 177.300 -0.346 0.000 1.720 46 P CA 0.477 63.351 63.100 -0.377 0.000 1.003 46 P CB -0.032 31.560 31.700 -0.179 0.000 1.968 47 E N 1.201 121.274 120.200 -0.211 0.000 2.331 47 E HA 0.284 4.651 4.350 0.029 0.000 0.275 47 E C 0.033 176.626 176.600 -0.012 0.000 0.895 47 E CA -0.947 55.424 56.400 -0.048 0.000 0.753 47 E CB 1.982 31.805 29.700 0.204 0.000 1.216 47 E HN 0.082 nan 8.360 nan 0.000 0.434 48 R N 1.209 121.685 120.500 -0.040 0.000 2.638 48 R HA -0.031 4.327 4.340 0.029 0.000 0.268 48 R C 0.056 176.380 176.300 0.041 0.000 1.006 48 R CA 0.148 56.253 56.100 0.008 0.000 1.088 48 R CB -0.042 30.245 30.300 -0.021 0.000 0.950 48 R HN 0.422 nan 8.270 nan 0.000 0.419 49 D N 1.418 121.860 120.400 0.070 0.000 2.494 49 D HA 0.042 4.699 4.640 0.029 0.000 0.217 49 D C 0.321 176.562 176.300 -0.099 0.000 1.153 49 D CA -0.221 53.833 54.000 0.090 0.000 0.954 49 D CB 0.360 41.268 40.800 0.180 0.000 1.034 49 D HN 0.475 nan 8.370 nan 0.000 0.518 50 T N -0.045 114.244 114.554 -0.440 0.000 3.163 50 T HA 0.117 4.485 4.350 0.029 0.000 0.252 50 T C 1.018 175.431 174.700 -0.477 0.000 1.056 50 T CA -0.151 61.668 62.100 -0.467 0.000 0.947 50 T CB -0.334 68.222 68.868 -0.519 0.000 1.016 50 T HN 0.176 nan 8.240 nan 0.000 0.554 51 F N 1.788 121.770 119.950 0.053 0.000 2.514 51 F HA 0.181 4.725 4.527 0.029 0.000 0.281 51 F C 2.747 178.581 175.800 0.058 0.000 1.060 51 F CA 0.599 58.634 58.000 0.059 0.000 1.397 51 F CB -0.707 38.341 39.000 0.080 0.000 1.129 51 F HN 0.246 nan 8.300 nan 0.000 0.620 52 T N -2.304 112.366 114.554 0.193 0.000 3.023 52 T HA 0.003 4.370 4.350 0.029 0.000 0.266 52 T C 0.647 175.371 174.700 0.040 0.000 1.093 52 T CA 0.630 62.758 62.100 0.048 0.000 1.129 52 T CB -0.266 68.457 68.868 -0.241 0.000 0.899 52 T HN 0.014 nan 8.240 nan 0.000 0.491 53 N N 1.645 120.370 118.700 0.041 0.000 2.448 53 N HA 0.353 5.111 4.740 0.029 0.000 0.279 53 N C -2.332 173.200 175.510 0.037 0.000 1.025 53 N CA -2.420 50.650 53.050 0.033 0.000 0.898 53 N CB 2.489 40.978 38.487 0.005 0.000 1.303 53 N HN -0.102 nan 8.380 nan 0.000 0.495 54 P HA -0.034 nan 4.420 nan 0.000 0.223 54 P C 0.018 177.328 177.300 0.017 0.000 1.151 54 P CA 1.075 64.195 63.100 0.033 0.000 0.787 54 P CB 0.503 32.226 31.700 0.038 0.000 0.788 55 E N 0.114 120.325 120.200 0.018 0.000 2.494 55 E HA 0.004 4.371 4.350 0.029 0.000 0.193 55 E C 0.237 176.843 176.600 0.010 0.000 1.074 55 E CA 0.273 56.680 56.400 0.013 0.000 0.867 55 E CB -0.088 29.621 29.700 0.016 0.000 0.924 55 E HN 0.484 nan 8.360 nan 0.000 0.502 56 E N 0.050 120.253 120.200 0.005 0.000 4.044 56 E HA 0.144 4.512 4.350 0.029 0.000 0.216 56 E C 0.297 176.876 176.600 -0.034 0.000 1.104 56 E CA -0.271 56.128 56.400 -0.002 0.000 1.383 56 E CB 1.156 30.862 29.700 0.009 0.000 1.195 56 E HN 0.163 nan 8.360 nan 0.000 0.442 57 G N 1.896 110.671 108.800 -0.041 0.000 3.314 57 G HA2 -0.014 3.964 3.960 0.029 0.000 0.238 57 G HA3 -0.014 3.964 3.960 0.029 0.000 0.238 57 G C 0.012 174.864 174.900 -0.080 0.000 1.184 57 G CA -0.031 45.020 45.100 -0.081 0.000 0.806 57 G HN 0.355 nan 8.290 nan 0.000 0.536 58 D N -0.831 119.539 120.400 -0.051 0.000 2.736 58 D HA 0.127 4.785 4.640 0.029 0.000 0.223 58 D C -0.137 176.160 176.300 -0.005 0.000 1.231 58 D CA -0.721 53.258 54.000 -0.034 0.000 0.818 58 D CB 1.012 41.798 40.800 -0.023 0.000 1.587 58 D HN -0.041 nan 8.370 nan 0.000 0.463 59 L N 0.927 122.153 121.223 0.004 0.000 2.851 59 L HA 0.182 4.540 4.340 0.029 0.000 0.237 59 L C -0.132 176.778 176.870 0.068 0.000 1.257 59 L CA -0.463 54.405 54.840 0.048 0.000 1.061 59 L CB -0.759 41.323 42.059 0.038 0.000 1.372 59 L HN 0.113 nan 8.230 nan 0.000 0.493 60 N N 2.088 120.804 118.700 0.026 0.000 2.472 60 N HA 0.270 5.028 4.740 0.029 0.000 0.277 60 N C -2.296 173.150 175.510 -0.108 0.000 1.081 60 N CA -1.517 51.513 53.050 -0.034 0.000 0.973 60 N CB 0.500 38.959 38.487 -0.046 0.000 1.105 60 N HN -0.023 nan 8.380 nan 0.000 0.470 61 P HA 0.210 nan 4.420 nan 0.000 0.276 61 P C -1.874 175.212 177.300 -0.357 0.000 1.230 61 P CA -0.757 61.911 63.100 -0.719 0.000 0.776 61 P CB -0.163 30.976 31.700 -0.935 0.000 0.888 69 P HA 0.387 nan 4.420 nan 0.000 0.231 69 P C 0.864 178.181 177.300 0.029 0.000 1.257 69 P CA 1.257 64.375 63.100 0.031 0.000 0.656 69 P CB 0.218 31.938 31.700 0.033 0.000 0.993 70 V N 0.725 120.651 119.914 0.020 0.000 2.364 70 V HA 0.426 4.564 4.120 0.029 0.000 0.252 70 V C 0.612 176.708 176.094 0.005 0.000 1.075 70 V CA 0.288 62.594 62.300 0.010 0.000 1.033 70 V CB -1.169 30.645 31.823 -0.015 0.000 1.116 70 V HN 0.613 nan 8.190 nan 0.000 0.488 71 S N 3.431 119.152 115.700 0.035 0.000 2.607 71 S HA 0.852 5.340 4.470 0.029 0.000 0.273 71 S C -1.204 173.445 174.600 0.081 0.000 1.148 71 S CA -0.778 57.428 58.200 0.010 0.000 0.833 71 S CB 2.017 65.250 63.200 0.055 0.000 1.130 71 S HN 1.501 nan 8.310 nan 0.000 0.470 72 Y N 0.516 120.676 120.300 -0.234 0.000 2.348 72 Y HA 0.588 5.157 4.550 0.030 0.000 0.321 72 Y C -2.444 173.255 175.900 -0.335 0.000 1.163 72 Y CA -0.835 57.156 58.100 -0.182 0.000 1.070 72 Y CB 0.857 39.195 38.460 -0.203 0.000 1.250 72 Y HN 0.821 nan 8.280 nan 0.000 0.425 73 Y N 3.776 123.665 120.300 -0.685 0.000 2.487 73 Y HA 0.616 5.185 4.550 0.030 0.000 0.337 73 Y C -0.492 174.995 175.900 -0.688 0.000 1.076 73 Y CA -0.923 56.862 58.100 -0.524 0.000 1.115 73 Y CB 1.921 40.225 38.460 -0.260 0.000 1.235 73 Y HN 0.560 nan 8.280 nan 0.000 0.468 74 D N -0.250 120.027 120.400 -0.205 0.000 2.266 74 D HA 0.053 4.710 4.640 0.029 0.000 0.218 74 D C -0.053 176.277 176.300 0.050 0.000 1.311 74 D CA -0.157 53.792 54.000 -0.086 0.000 0.918 74 D CB 0.551 41.320 40.800 -0.052 0.000 1.530 74 D HN 0.452 nan 8.370 nan 0.000 0.514 75 S N 0.767 116.498 115.700 0.051 0.000 2.555 75 S HA -0.054 4.433 4.470 0.029 0.000 0.230 75 S C 1.415 176.055 174.600 0.065 0.000 0.978 75 S CA 0.837 59.072 58.200 0.059 0.000 0.934 75 S CB 0.086 63.307 63.200 0.034 0.000 0.766 75 S HN 0.354 nan 8.310 nan 0.000 0.533 76 T N 0.574 115.183 114.554 0.092 0.000 3.051 76 T HA 0.168 4.536 4.350 0.029 0.000 0.255 76 T C 0.141 174.924 174.700 0.137 0.000 1.085 76 T CA -0.154 62.002 62.100 0.095 0.000 1.109 76 T CB -0.321 68.606 68.868 0.099 0.000 0.921 76 T HN 0.588 nan 8.240 nan 0.000 0.488 77 Y N 2.567 122.920 120.300 0.087 0.000 2.620 77 Y HA 0.298 4.866 4.550 0.030 0.000 0.330 77 Y C 0.436 176.391 175.900 0.092 0.000 1.186 77 Y CA -1.550 56.631 58.100 0.135 0.000 1.467 77 Y CB 0.086 38.686 38.460 0.233 0.000 1.262 77 Y HN 0.043 nan 8.280 nan 0.000 0.550 78 L N 4.760 125.555 121.223 -0.712 0.000 3.600 78 L HA -0.264 4.094 4.340 0.029 0.000 0.424 78 L C 0.677 177.359 176.870 -0.314 0.000 1.260 78 L CA 1.499 55.918 54.840 -0.702 0.000 0.883 78 L CB -1.924 39.538 42.059 -0.996 0.000 1.895 78 L HN 0.794 nan 8.230 nan 0.000 0.827 79 S N -4.065 111.531 115.700 -0.174 0.000 2.524 79 S HA 0.316 4.803 4.470 0.029 0.000 0.222 79 S C 0.800 175.361 174.600 -0.065 0.000 1.040 79 S CA 0.396 58.543 58.200 -0.088 0.000 0.915 79 S CB 0.382 63.562 63.200 -0.033 0.000 0.831 79 S HN 0.789 nan 8.310 nan 0.000 0.492 80 T N -0.322 114.189 114.554 -0.071 0.000 2.936 80 T HA 0.518 4.885 4.350 0.029 0.000 0.282 80 T C 0.022 174.660 174.700 -0.104 0.000 1.003 80 T CA -0.419 61.653 62.100 -0.047 0.000 1.005 80 T CB 1.148 70.009 68.868 -0.012 0.000 1.097 80 T HN -0.158 nan 8.240 nan 0.000 0.532 81 D N 0.394 120.761 120.400 -0.056 0.000 2.183 81 D HA -0.013 4.645 4.640 0.029 0.000 0.203 81 D C 1.739 177.994 176.300 -0.076 0.000 0.969 81 D CA 1.009 54.962 54.000 -0.077 0.000 0.842 81 D CB -0.252 40.623 40.800 0.124 0.000 0.957 81 D HN 0.564 nan 8.370 nan 0.000 0.484 82 N N 0.634 119.320 118.700 -0.023 0.000 2.171 82 N HA -0.084 4.674 4.740 0.029 0.000 0.184 82 N C 1.507 177.001 175.510 -0.027 0.000 1.021 82 N CA 0.693 53.741 53.050 -0.004 0.000 0.854 82 N CB -0.131 38.365 38.487 0.014 0.000 0.994 82 N HN 0.284 nan 8.380 nan 0.000 0.426 83 E N 0.940 121.114 120.200 -0.043 0.000 2.049 83 E HA -0.202 4.165 4.350 0.029 0.000 0.198 83 E C 1.685 178.233 176.600 -0.087 0.000 1.007 83 E CA 1.223 57.599 56.400 -0.040 0.000 0.809 83 E CB -0.082 29.581 29.700 -0.063 0.000 0.749 83 E HN 0.357 nan 8.360 nan 0.000 0.450 84 K N 0.518 120.772 120.400 -0.243 0.000 2.074 84 K HA -0.222 4.116 4.320 0.029 0.000 0.209 84 K C 1.991 178.455 176.600 -0.228 0.000 1.048 84 K CA 1.730 57.777 56.287 -0.399 0.000 0.926 84 K CB -0.180 31.738 32.500 -0.971 0.000 0.713 84 K HN 0.072 nan 8.250 nan 0.000 0.444 85 D N 0.403 120.718 120.400 -0.142 0.000 2.117 85 D HA -0.165 4.492 4.640 0.029 0.000 0.197 85 D C 1.725 178.034 176.300 0.015 0.000 0.987 85 D CA 1.262 55.264 54.000 0.004 0.000 0.829 85 D CB -0.050 40.788 40.800 0.064 0.000 0.961 85 D HN 0.079 nan 8.370 nan 0.000 0.460 86 N N -1.458 117.253 118.700 0.018 0.000 2.120 86 N HA -0.198 4.559 4.740 0.029 0.000 0.188 86 N C 1.529 177.076 175.510 0.062 0.000 1.024 86 N CA 1.011 54.078 53.050 0.029 0.000 0.852 86 N CB -0.314 38.188 38.487 0.025 0.000 1.003 86 N HN 0.326 nan 8.380 nan 0.000 0.424 87 Y N 0.422 120.706 120.300 -0.027 0.000 2.070 87 Y HA -0.228 4.341 4.550 0.031 0.000 0.280 87 Y C 2.145 178.056 175.900 0.018 0.000 1.148 87 Y CA 1.619 59.728 58.100 0.015 0.000 1.125 87 Y CB -0.579 37.881 38.460 -0.001 0.000 0.975 87 Y HN 0.144 nan 8.280 nan 0.000 0.492 88 L N 0.972 122.337 121.223 0.236 0.000 2.046 88 L HA -0.197 4.161 4.340 0.029 0.000 0.208 88 L C 2.166 179.057 176.870 0.035 0.000 1.077 88 L CA 1.978 56.884 54.840 0.111 0.000 0.747 88 L CB -0.659 41.343 42.059 -0.096 0.000 0.896 88 L HN 0.159 nan 8.230 nan 0.000 0.432 89 K N -0.796 119.614 120.400 0.016 0.000 2.097 89 K HA -0.047 4.290 4.320 0.029 0.000 0.205 89 K C 2.014 178.605 176.600 -0.014 0.000 1.050 89 K CA 0.992 57.285 56.287 0.010 0.000 0.938 89 K CB -0.611 31.891 32.500 0.004 0.000 0.718 89 K HN 0.546 nan 8.250 nan 0.000 0.442 90 G N 1.027 109.799 108.800 -0.048 0.000 2.459 90 G HA2 -0.234 3.743 3.960 0.029 0.000 0.217 90 G HA3 -0.234 3.743 3.960 0.029 0.000 0.217 90 G C 1.570 176.424 174.900 -0.077 0.000 1.183 90 G CA 0.836 45.875 45.100 -0.102 0.000 0.776 90 G HN 0.088 nan 8.290 nan 0.000 0.552 91 V N 0.832 120.705 119.914 -0.068 0.000 2.287 91 V HA -0.207 3.931 4.120 0.029 0.000 0.248 91 V C 3.145 179.354 176.094 0.192 0.000 1.053 91 V CA 2.402 64.722 62.300 0.033 0.000 1.027 91 V CB -1.068 30.780 31.823 0.040 0.000 0.646 91 V HN 0.395 nan 8.190 nan 0.000 0.447 92 T N -0.500 114.150 114.554 0.159 0.000 2.653 92 T HA -0.336 4.032 4.350 0.029 0.000 0.268 92 T C 1.980 176.773 174.700 0.155 0.000 1.035 92 T CA 2.335 64.537 62.100 0.170 0.000 1.154 92 T CB -0.251 68.677 68.868 0.100 0.000 0.862 92 T HN 0.467 nan 8.240 nan 0.000 0.441 93 K N 0.380 120.825 120.400 0.075 0.000 2.057 93 K HA 0.048 4.386 4.320 0.029 0.000 0.206 93 K C 2.233 178.864 176.600 0.052 0.000 1.050 93 K CA 0.872 57.187 56.287 0.047 0.000 0.935 93 K CB -0.267 32.229 32.500 -0.006 0.000 0.715 93 K HN 0.274 nan 8.250 nan 0.000 0.439 94 L N -0.125 121.100 121.223 0.003 0.000 1.989 94 L HA -0.200 4.158 4.340 0.029 0.000 0.211 94 L C 2.275 179.099 176.870 -0.076 0.000 1.071 94 L CA 1.499 56.295 54.840 -0.074 0.000 0.749 94 L CB -0.585 41.364 42.059 -0.184 0.000 0.890 94 L HN 0.158 nan 8.230 nan 0.000 0.431 95 F N 0.272 120.186 119.950 -0.060 0.000 2.126 95 F HA -0.227 4.319 4.527 0.032 0.000 0.299 95 F C 2.749 178.545 175.800 -0.007 0.000 1.096 95 F CA 1.344 59.297 58.000 -0.079 0.000 1.255 95 F CB -0.289 38.701 39.000 -0.017 0.000 0.997 95 F HN 0.084 nan 8.300 nan 0.000 0.479 96 E N -0.106 120.236 120.200 0.236 0.000 2.106 96 E HA -0.201 4.166 4.350 0.029 0.000 0.192 96 E C 2.265 178.983 176.600 0.197 0.000 0.984 96 E CA 0.774 57.300 56.400 0.209 0.000 0.806 96 E CB -0.408 29.381 29.700 0.148 0.000 0.750 96 E HN 0.386 nan 8.360 nan 0.000 0.458 97 R N 0.679 121.263 120.500 0.140 0.000 2.073 97 R HA -0.068 4.290 4.340 0.029 0.000 0.234 97 R C 2.436 178.893 176.300 0.262 0.000 1.134 97 R CA 1.110 57.300 56.100 0.149 0.000 0.952 97 R CB -0.249 30.070 30.300 0.030 0.000 0.850 97 R HN 0.092 nan 8.270 nan 0.000 0.433 98 I N -0.511 120.166 120.570 0.179 0.000 2.252 98 I HA -0.266 3.922 4.170 0.029 0.000 0.245 98 I C 1.829 178.035 176.117 0.149 0.000 1.102 98 I CA 1.092 62.508 61.300 0.194 0.000 1.385 98 I CB -0.213 37.731 38.000 -0.094 0.000 1.064 98 I HN 0.253 nan 8.210 nan 0.000 0.414 99 Y N 1.207 121.503 120.300 -0.007 0.000 2.571 99 Y HA -0.172 4.397 4.550 0.031 0.000 0.294 99 Y C 2.669 178.604 175.900 0.058 0.000 1.141 99 Y CA 1.077 59.161 58.100 -0.027 0.000 1.308 99 Y CB -0.053 38.386 38.460 -0.036 0.000 1.002 99 Y HN 0.212 nan 8.280 nan 0.000 0.551 100 S N -1.386 114.424 115.700 0.184 0.000 2.561 100 S HA -0.008 4.479 4.470 0.029 0.000 0.225 100 S C 0.844 175.494 174.600 0.082 0.000 0.977 100 S CA 0.268 58.573 58.200 0.174 0.000 0.926 100 S CB -1.021 62.367 63.200 0.314 0.000 0.769 100 S HN 0.367 nan 8.310 nan 0.000 0.533 101 T N -1.069 113.490 114.554 0.008 0.000 2.895 101 T HA 0.443 4.810 4.350 0.029 0.000 0.283 101 T C 0.163 174.702 174.700 -0.269 0.000 1.014 101 T CA -0.703 61.347 62.100 -0.084 0.000 1.037 101 T CB 1.413 70.182 68.868 -0.166 0.000 1.006 101 T HN -0.129 nan 8.240 nan 0.000 0.468 102 D N 0.714 120.965 120.400 -0.249 0.000 2.116 102 D HA -0.116 4.541 4.640 0.029 0.000 0.193 102 D C 1.917 177.899 176.300 -0.530 0.000 0.998 102 D CA 0.971 54.785 54.000 -0.309 0.000 0.836 102 D CB -0.271 40.464 40.800 -0.108 0.000 0.951 102 D HN 0.426 nan 8.370 nan 0.000 0.449 103 L N 0.782 121.390 121.223 -1.024 0.000 2.042 103 L HA -0.030 4.327 4.340 0.029 0.000 0.210 103 L C 2.211 178.692 176.870 -0.649 0.000 1.076 103 L CA 2.081 56.302 54.840 -1.031 0.000 0.749 103 L CB -0.840 40.158 42.059 -1.768 0.000 0.893 103 L HN 0.081 nan 8.230 nan 0.000 0.432 104 G N -1.420 107.128 108.800 -0.420 0.000 2.403 104 G HA2 -0.204 3.773 3.960 0.029 0.000 0.216 104 G HA3 -0.204 3.773 3.960 0.029 0.000 0.216 104 G C 1.773 176.529 174.900 -0.240 0.000 1.154 104 G CA 0.473 45.505 45.100 -0.114 0.000 0.784 104 G HN 0.320 nan 8.290 nan 0.000 0.538 105 R N -0.492 119.779 120.500 -0.381 0.000 2.091 105 R HA -0.017 4.340 4.340 0.029 0.000 0.238 105 R C 2.720 178.895 176.300 -0.208 0.000 1.136 105 R CA 1.578 57.411 56.100 -0.445 0.000 0.959 105 R CB -0.298 29.641 30.300 -0.601 0.000 0.856 105 R HN 0.383 nan 8.270 nan 0.000 0.437 106 M N -0.074 119.388 119.600 -0.230 0.000 2.067 106 M HA -0.183 4.314 4.480 0.029 0.000 0.260 106 M C 2.281 178.437 176.300 -0.241 0.000 1.069 106 M CA 1.377 56.598 55.300 -0.131 0.000 1.117 106 M CB -0.421 32.157 32.600 -0.037 0.000 1.334 106 M HN 0.138 nan 8.290 nan 0.000 0.407 107 L N 0.683 121.553 121.223 -0.587 0.000 2.042 107 L HA -0.158 4.199 4.340 0.029 0.000 0.210 107 L C 2.096 178.787 176.870 -0.299 0.000 1.076 107 L CA 1.852 56.206 54.840 -0.809 0.000 0.749 107 L CB -0.510 41.123 42.059 -0.710 0.000 0.893 107 L HN 0.242 nan 8.230 nan 0.000 0.432 108 L N -1.318 119.794 121.223 -0.185 0.000 2.109 108 L HA -0.153 4.205 4.340 0.029 0.000 0.207 108 L C 2.321 179.244 176.870 0.089 0.000 1.086 108 L CA 1.431 56.219 54.840 -0.087 0.000 0.760 108 L CB -0.804 41.058 42.059 -0.328 0.000 0.910 108 L HN 0.293 nan 8.230 nan 0.000 0.437 109 T N -0.964 113.662 114.554 0.120 0.000 2.652 109 T HA -0.202 4.166 4.350 0.029 0.000 0.267 109 T C 2.105 176.900 174.700 0.158 0.000 1.039 109 T CA 1.791 63.990 62.100 0.166 0.000 1.153 109 T CB -0.257 68.696 68.868 0.142 0.000 0.863 109 T HN 0.276 nan 8.240 nan 0.000 0.428 110 S N 1.196 116.981 115.700 0.142 0.000 2.370 110 S HA -0.059 4.429 4.470 0.029 0.000 0.226 110 S C 2.057 176.839 174.600 0.302 0.000 1.033 110 S CA 1.031 59.364 58.200 0.223 0.000 1.011 110 S CB -0.532 62.815 63.200 0.245 0.000 0.852 110 S HN 0.397 nan 8.310 nan 0.000 0.457 111 I N 1.129 121.827 120.570 0.215 0.000 2.127 111 I HA -0.183 4.004 4.170 0.029 0.000 0.241 111 I C 2.218 178.444 176.117 0.181 0.000 1.075 111 I CA 1.104 62.526 61.300 0.203 0.000 1.334 111 I CB -0.512 37.572 38.000 0.141 0.000 1.040 111 I HN 0.150 nan 8.210 nan 0.000 0.405 112 V N 0.840 120.867 119.914 0.189 0.000 2.392 112 V HA -0.246 3.891 4.120 0.029 0.000 0.249 112 V C 2.399 178.568 176.094 0.125 0.000 1.059 112 V CA 1.674 64.081 62.300 0.177 0.000 1.051 112 V CB -0.815 31.146 31.823 0.230 0.000 0.658 112 V HN 0.388 nan 8.190 nan 0.000 0.455 113 R N 0.624 121.203 120.500 0.131 0.000 2.276 113 R HA 0.054 4.411 4.340 0.029 0.000 0.203 113 R C 1.753 178.052 176.300 -0.002 0.000 1.017 113 R CA 0.805 56.952 56.100 0.077 0.000 1.010 113 R CB -0.619 29.746 30.300 0.109 0.000 0.900 113 R HN 0.525 nan 8.270 nan 0.000 0.469 114 G N 1.774 110.562 108.800 -0.019 0.000 3.392 114 G HA2 0.137 4.114 3.960 0.029 0.000 0.247 114 G HA3 0.137 4.114 3.960 0.029 0.000 0.247 114 G C 0.180 174.947 174.900 -0.222 0.000 1.161 114 G CA -0.395 44.478 45.100 -0.378 0.000 1.739 114 G HN 0.106 nan 8.290 nan 0.000 0.619 115 I N 1.426 121.948 120.570 -0.080 0.000 2.668 115 I HA 0.083 4.271 4.170 0.029 0.000 0.285 115 I C -1.751 174.497 176.117 0.218 0.000 1.168 115 I CA -1.437 59.921 61.300 0.096 0.000 1.424 115 I CB 0.894 38.957 38.000 0.105 0.000 1.377 115 I HN 0.065 nan 8.210 nan 0.000 0.560 116 P HA -0.124 nan 4.420 nan 0.000 0.262 116 P C -0.362 177.140 177.300 0.337 0.000 1.182 116 P CA -0.003 63.243 63.100 0.243 0.000 0.761 116 P CB 0.213 32.038 31.700 0.207 0.000 0.795 117 F N 3.606 123.548 119.950 -0.013 0.000 2.607 117 F HA 0.087 4.631 4.527 0.029 0.000 0.374 117 F C -0.026 175.668 175.800 -0.176 0.000 1.104 117 F CA -0.270 57.462 58.000 -0.446 0.000 1.296 117 F CB 0.131 38.676 39.000 -0.759 0.000 1.085 117 F HN 0.336 nan 8.300 nan 0.000 0.584 118 W N 6.040 126.625 121.300 -1.191 0.000 1.828 118 W HA 0.341 5.018 4.660 0.029 0.000 0.470 118 W C 0.916 176.791 176.519 -1.074 0.000 0.786 118 W CA -0.510 56.376 57.345 -0.765 0.000 1.816 118 W CB 0.321 29.538 29.460 -0.406 0.000 1.798 118 W HN 0.678 nan 8.180 nan 0.000 0.252 119 G N 0.388 108.858 108.800 -0.550 0.000 3.805 119 G HA2 0.224 4.201 3.960 0.029 0.000 0.290 119 G HA3 0.224 4.201 3.960 0.029 0.000 0.290 119 G C 1.249 176.151 174.900 0.002 0.000 1.077 119 G CA 0.130 45.093 45.100 -0.228 0.000 0.852 119 G HN 0.531 nan 8.290 nan 0.000 0.531 120 G N 0.354 109.118 108.800 -0.061 0.000 2.421 120 G HA2 -0.007 3.971 3.960 0.029 0.000 0.217 120 G HA3 -0.007 3.971 3.960 0.029 0.000 0.217 120 G C 1.055 175.983 174.900 0.046 0.000 1.143 120 G CA 0.693 45.794 45.100 0.003 0.000 0.784 120 G HN 0.491 nan 8.290 nan 0.000 0.541 121 S N 0.196 115.916 115.700 0.034 0.000 2.560 121 S HA 0.239 4.726 4.470 0.029 0.000 0.284 121 S C 1.800 176.442 174.600 0.069 0.000 1.327 121 S CA 0.497 58.725 58.200 0.048 0.000 1.055 121 S CB 0.815 64.046 63.200 0.051 0.000 0.868 121 S HN 0.414 nan 8.310 nan 0.000 0.506 122 T N 2.323 116.913 114.554 0.061 0.000 3.129 122 T HA 0.300 4.668 4.350 0.029 0.000 0.251 122 T C 0.406 175.139 174.700 0.054 0.000 1.117 122 T CA 0.175 62.313 62.100 0.063 0.000 1.034 122 T CB -0.556 68.344 68.868 0.052 0.000 0.968 122 T HN 0.495 nan 8.240 nan 0.000 0.526 123 I N 3.255 123.857 120.570 0.052 0.000 2.382 123 I HA 0.236 4.423 4.170 0.029 0.000 0.286 123 I C 0.412 176.562 176.117 0.055 0.000 1.002 123 I CA -0.937 60.391 61.300 0.047 0.000 1.135 123 I CB 1.736 39.760 38.000 0.040 0.000 1.288 123 I HN 0.120 nan 8.210 nan 0.000 0.448 124 D N 3.192 123.624 120.400 0.053 0.000 2.358 124 D HA -0.096 4.562 4.640 0.029 0.000 0.241 124 D C 1.069 177.404 176.300 0.059 0.000 1.094 124 D CA 0.467 54.504 54.000 0.062 0.000 0.907 124 D CB -0.100 40.733 40.800 0.055 0.000 0.893 124 D HN 0.645 nan 8.370 nan 0.000 0.528 125 T N -3.509 111.076 114.554 0.052 0.000 3.043 125 T HA 0.130 4.497 4.350 0.029 0.000 0.272 125 T C 0.321 175.053 174.700 0.053 0.000 0.990 125 T CA -0.631 61.498 62.100 0.048 0.000 0.897 125 T CB 0.446 69.335 68.868 0.036 0.000 1.111 125 T HN 0.184 nan 8.240 nan 0.000 0.529 126 E N 1.520 121.756 120.200 0.060 0.000 2.158 126 E HA 0.509 4.877 4.350 0.029 0.000 0.271 126 E C -0.962 175.687 176.600 0.081 0.000 0.911 126 E CA -0.844 55.597 56.400 0.068 0.000 0.767 126 E CB 1.133 30.869 29.700 0.061 0.000 1.120 126 E HN 0.321 nan 8.360 nan 0.000 0.405 127 L N 4.523 125.809 121.223 0.105 0.000 2.331 127 L HA 0.425 4.782 4.340 0.029 0.000 0.278 127 L C 0.112 177.148 176.870 0.276 0.000 1.106 127 L CA -0.086 54.842 54.840 0.147 0.000 0.824 127 L CB 0.872 43.009 42.059 0.129 0.000 1.142 127 L HN 0.542 nan 8.230 nan 0.000 0.443 128 K N 2.184 122.718 120.400 0.225 0.000 2.523 128 K HA 0.389 4.726 4.320 0.029 0.000 0.257 128 K C -1.312 175.067 176.600 -0.369 0.000 0.932 128 K CA -0.670 55.637 56.287 0.034 0.000 0.812 128 K CB 2.803 35.287 32.500 -0.026 0.000 1.326 128 K HN 0.270 nan 8.250 nan 0.000 0.433 129 V N 4.457 123.752 119.914 -1.032 0.000 3.096 129 V HA 0.263 4.401 4.120 0.029 0.000 0.306 129 V C -0.103 175.691 176.094 -0.500 0.000 1.088 129 V CA -0.057 61.515 62.300 -1.213 0.000 1.129 129 V CB 0.660 31.701 31.823 -1.303 0.000 1.014 129 V HN 0.602 nan 8.190 nan 0.000 0.486 130 I N 4.482 124.851 120.570 -0.335 0.000 2.321 130 I HA 0.285 4.473 4.170 0.029 0.000 0.291 130 I C 0.638 176.688 176.117 -0.111 0.000 0.998 130 I CA -0.449 60.779 61.300 -0.119 0.000 1.227 130 I CB 1.357 39.371 38.000 0.024 0.000 1.368 130 I HN 0.610 nan 8.210 nan 0.000 0.466 131 D N 2.507 122.848 120.400 -0.099 0.000 2.218 131 D HA -0.132 4.526 4.640 0.029 0.000 0.204 131 D C 2.018 178.260 176.300 -0.097 0.000 0.976 131 D CA 1.426 55.359 54.000 -0.112 0.000 0.853 131 D CB 0.145 40.873 40.800 -0.119 0.000 0.939 131 D HN 0.639 nan 8.370 nan 0.000 0.481 132 T N -2.073 112.443 114.554 -0.064 0.000 3.160 132 T HA -0.004 4.363 4.350 0.029 0.000 0.257 132 T C 1.047 175.810 174.700 0.104 0.000 1.147 132 T CA 0.160 62.223 62.100 -0.062 0.000 1.064 132 T CB -0.038 68.804 68.868 -0.043 0.000 0.949 132 T HN -0.080 nan 8.240 nan 0.000 0.526 133 N N 0.596 119.343 118.700 0.079 0.000 2.276 133 N HA 0.244 5.002 4.740 0.029 0.000 0.212 133 N C -0.446 175.106 175.510 0.070 0.000 1.127 133 N CA -0.174 52.947 53.050 0.117 0.000 0.834 133 N CB -0.079 38.470 38.487 0.104 0.000 1.014 133 N HN 0.453 nan 8.380 nan 0.000 0.491 134 C N 0.287 119.604 119.300 0.027 0.000 2.913 134 C HA 0.711 5.188 4.460 0.029 0.000 0.322 134 C C 0.446 175.418 174.990 -0.030 0.000 1.292 134 C CA -1.158 57.854 59.018 -0.011 0.000 1.649 134 C CB 1.313 29.021 27.740 -0.053 0.000 2.139 134 C HN 0.309 nan 8.230 nan 0.000 0.475 135 I N -0.215 120.300 120.570 -0.091 0.000 3.067 135 I HA 0.621 4.808 4.170 0.029 0.000 0.312 135 I C -0.856 175.171 176.117 -0.150 0.000 1.073 135 I CA -0.496 60.715 61.300 -0.149 0.000 1.016 135 I CB 1.367 39.202 38.000 -0.275 0.000 1.227 135 I HN 0.435 nan 8.210 nan 0.000 0.456 136 N N 2.182 120.796 118.700 -0.143 0.000 2.446 136 N HA 0.428 5.186 4.740 0.029 0.000 0.265 136 N C -1.218 174.347 175.510 0.092 0.000 0.975 136 N CA -0.300 52.719 53.050 -0.052 0.000 0.928 136 N CB 2.388 40.732 38.487 -0.239 0.000 1.160 136 N HN 0.395 nan 8.380 nan 0.000 0.495 137 V N 4.297 124.266 119.914 0.092 0.000 2.347 137 V HA 0.390 4.528 4.120 0.029 0.000 0.280 137 V C 0.812 176.926 176.094 0.033 0.000 1.021 137 V CA -0.725 61.579 62.300 0.007 0.000 0.847 137 V CB 1.097 32.902 31.823 -0.031 0.000 0.990 137 V HN 0.496 nan 8.190 nan 0.000 0.444 138 I N 5.218 125.745 120.570 -0.073 0.000 2.556 138 I HA 0.156 4.343 4.170 0.029 0.000 0.284 138 I C 0.616 176.673 176.117 -0.101 0.000 1.114 138 I CA -0.035 61.119 61.300 -0.244 0.000 1.418 138 I CB 0.749 38.568 38.000 -0.302 0.000 1.394 138 I HN 0.614 nan 8.210 nan 0.000 0.552 139 Q N 7.604 127.342 119.800 -0.104 0.000 2.162 139 Q HA 0.300 4.658 4.340 0.029 0.000 0.197 139 Q C -1.571 174.405 176.000 -0.041 0.000 1.013 139 Q CA -1.616 54.161 55.803 -0.043 0.000 1.040 139 Q CB 0.004 28.724 28.738 -0.029 0.000 1.114 139 Q HN 0.326 nan 8.270 nan 0.000 0.547 140 P HA -0.167 nan 4.420 nan 0.000 0.216 140 P C 0.543 177.826 177.300 -0.028 0.000 1.153 140 P CA 1.682 64.769 63.100 -0.022 0.000 0.848 140 P CB 0.090 31.781 31.700 -0.015 0.000 0.787 141 D N -1.411 118.970 120.400 -0.031 0.000 2.144 141 D HA -0.037 4.621 4.640 0.029 0.000 0.200 141 D C 1.578 177.847 176.300 -0.051 0.000 0.978 141 D CA 1.886 55.865 54.000 -0.034 0.000 0.833 141 D CB -1.046 39.737 40.800 -0.028 0.000 0.961 141 D HN 0.310 nan 8.370 nan 0.000 0.470 142 G N -1.011 107.744 108.800 -0.076 0.000 2.370 142 G HA2 -0.113 3.864 3.960 0.029 0.000 0.174 142 G HA3 -0.113 3.864 3.960 0.029 0.000 0.174 142 G C 0.222 175.020 174.900 -0.171 0.000 1.002 142 G CA 0.145 45.174 45.100 -0.118 0.000 0.730 142 G HN 0.716 nan 8.290 nan 0.000 0.497 143 S N -0.043 115.582 115.700 -0.125 0.000 2.632 143 S HA 0.736 5.223 4.470 0.029 0.000 0.267 143 S C -0.128 174.377 174.600 -0.158 0.000 1.276 143 S CA -0.566 57.572 58.200 -0.104 0.000 0.998 143 S CB 1.419 64.606 63.200 -0.022 0.000 0.953 143 S HN 0.261 nan 8.310 nan 0.000 0.547 144 Y N 1.099 121.386 120.300 -0.021 0.000 2.335 144 Y HA 0.579 5.147 4.550 0.029 0.000 0.323 144 Y C 0.925 176.811 175.900 -0.023 0.000 1.224 144 Y CA -0.496 57.587 58.100 -0.028 0.000 1.241 144 Y CB 1.241 39.678 38.460 -0.038 0.000 1.235 144 Y HN 0.821 nan 8.280 nan 0.000 0.492 145 R N -0.535 120.068 120.500 0.172 0.000 2.739 145 R HA 0.684 5.042 4.340 0.029 0.000 0.271 145 R C -1.388 174.953 176.300 0.067 0.000 1.010 145 R CA -1.069 55.089 56.100 0.096 0.000 0.897 145 R CB 1.524 31.861 30.300 0.062 0.000 1.236 145 R HN 0.470 nan 8.270 nan 0.000 0.466 146 S N 0.140 115.856 115.700 0.027 0.000 2.499 146 S HA 0.181 4.669 4.470 0.029 0.000 0.279 146 S C -0.763 173.846 174.600 0.014 0.000 1.219 146 S CA -0.525 57.670 58.200 -0.009 0.000 1.062 146 S CB 0.670 63.849 63.200 -0.033 0.000 0.978 146 S HN 0.546 nan 8.310 nan 0.000 0.489 147 E N 3.209 123.409 120.200 0.001 0.000 2.199 147 E HA 0.220 4.588 4.350 0.029 0.000 0.265 147 E C -0.879 175.747 176.600 0.043 0.000 0.882 147 E CA -0.487 55.940 56.400 0.046 0.000 0.759 147 E CB 1.186 30.930 29.700 0.073 0.000 1.148 147 E HN 0.683 nan 8.360 nan 0.000 0.412 148 E N 3.397 123.651 120.200 0.091 0.000 2.360 148 E HA 0.241 4.609 4.350 0.029 0.000 0.269 148 E C -0.307 176.375 176.600 0.136 0.000 1.022 148 E CA 0.058 56.524 56.400 0.110 0.000 0.887 148 E CB 0.745 30.546 29.700 0.168 0.000 0.990 148 E HN 0.326 nan 8.360 nan 0.000 0.426 149 L N 0.441 121.738 121.223 0.124 0.000 2.409 149 L HA 0.549 4.907 4.340 0.029 0.000 0.255 149 L C -0.254 176.696 176.870 0.133 0.000 1.027 149 L CA -1.036 53.897 54.840 0.155 0.000 0.834 149 L CB 1.737 43.901 42.059 0.175 0.000 1.426 149 L HN 0.180 nan 8.230 nan 0.000 0.411 150 N N 0.541 119.324 118.700 0.138 0.000 2.415 150 N HA 0.334 5.092 4.740 0.029 0.000 0.174 150 N C -0.549 175.018 175.510 0.094 0.000 1.048 150 N CA 0.559 53.681 53.050 0.120 0.000 0.895 150 N CB 0.539 39.100 38.487 0.123 0.000 1.036 150 N HN 0.553 nan 8.380 nan 0.000 0.449 151 L N -0.129 121.143 121.223 0.083 0.000 2.505 151 L HA 0.526 4.884 4.340 0.029 0.000 0.259 151 L C -1.814 175.065 176.870 0.015 0.000 0.952 151 L CA -0.657 54.212 54.840 0.049 0.000 0.840 151 L CB 2.183 44.317 42.059 0.126 0.000 1.358 151 L HN -0.301 nan 8.230 nan 0.000 0.409 152 V N 5.517 125.365 119.914 -0.110 0.000 2.531 152 V HA 0.551 4.689 4.120 0.029 0.000 0.301 152 V C -0.575 175.571 176.094 0.087 0.000 1.034 152 V CA -0.551 61.705 62.300 -0.073 0.000 0.865 152 V CB 1.888 33.446 31.823 -0.442 0.000 0.995 152 V HN 0.501 nan 8.190 nan 0.000 0.424 153 I N 6.022 126.721 120.570 0.215 0.000 2.331 153 I HA 0.544 4.732 4.170 0.029 0.000 0.292 153 I C -0.063 176.268 176.117 0.357 0.000 0.998 153 I CA -0.250 61.226 61.300 0.293 0.000 1.267 153 I CB 1.211 39.417 38.000 0.342 0.000 1.386 153 I HN 0.520 nan 8.210 nan 0.000 0.476 154 I N 2.923 123.720 120.570 0.379 0.000 2.994 154 I HA 0.655 4.843 4.170 0.029 0.000 0.306 154 I C 0.383 176.721 176.117 0.369 0.000 1.195 154 I CA -0.607 60.901 61.300 0.348 0.000 1.001 154 I CB 2.427 40.633 38.000 0.344 0.000 1.244 154 I HN 0.642 nan 8.210 nan 0.000 0.437 155 G N 4.055 112.983 108.800 0.215 0.000 2.606 155 G HA2 0.387 4.364 3.960 0.029 0.000 0.252 155 G HA3 0.387 4.364 3.960 0.029 0.000 0.252 155 G C -2.692 172.357 174.900 0.248 0.000 1.206 155 G CA -0.854 44.381 45.100 0.226 0.000 0.861 155 G HN 0.418 nan 8.290 nan 0.000 0.561 156 P HA 0.117 nan 4.420 nan 0.000 0.272 156 P C 0.409 177.805 177.300 0.160 0.000 1.223 156 P CA -0.222 63.028 63.100 0.250 0.000 0.784 156 P CB 1.659 33.537 31.700 0.297 0.000 0.923 157 S N 1.423 117.193 115.700 0.117 0.000 2.229 157 S HA 0.246 4.733 4.470 0.029 0.000 0.221 157 S C 1.898 176.522 174.600 0.039 0.000 1.316 157 S CA 0.492 58.729 58.200 0.063 0.000 1.002 157 S CB -0.634 62.598 63.200 0.052 0.000 0.854 157 S HN 0.473 nan 8.310 nan 0.000 0.451 158 A N 0.657 123.504 122.820 0.044 0.000 1.858 158 A HA -0.021 4.317 4.320 0.029 0.000 0.216 158 A C 1.011 178.482 177.584 -0.188 0.000 1.190 158 A CA 1.733 53.823 52.037 0.089 0.000 0.617 158 A CB -0.932 18.228 19.000 0.267 0.000 0.827 158 A HN 0.744 nan 8.150 nan 0.000 0.443 159 D N -0.192 119.994 120.400 -0.356 0.000 2.359 159 D HA 0.285 4.943 4.640 0.029 0.000 0.250 159 D C 0.911 177.010 176.300 -0.335 0.000 1.264 159 D CA -0.190 53.379 54.000 -0.718 0.000 0.911 159 D CB -0.011 40.493 40.800 -0.494 0.000 1.056 159 D HN 0.341 nan 8.370 nan 0.000 0.499 160 I N 3.697 124.058 120.570 -0.349 0.000 2.335 160 I HA -0.246 3.942 4.170 0.029 0.000 0.251 160 I C 1.922 177.957 176.117 -0.137 0.000 1.129 160 I CA 0.911 62.094 61.300 -0.195 0.000 1.402 160 I CB -0.202 37.566 38.000 -0.387 0.000 1.069 160 I HN 0.586 nan 8.210 nan 0.000 0.424 161 I N -2.069 118.354 120.570 -0.245 0.000 3.861 161 I HA 0.091 4.278 4.170 0.029 0.000 0.329 161 I C 1.137 177.037 176.117 -0.361 0.000 1.321 161 I CA 0.023 61.080 61.300 -0.405 0.000 1.126 161 I CB -0.254 37.661 38.000 -0.141 0.000 1.018 161 I HN 0.122 nan 8.210 nan 0.000 0.407 162 Q N 2.382 122.113 119.800 -0.116 0.000 3.026 162 Q HA 0.193 4.551 4.340 0.029 0.000 0.258 162 Q C -0.956 175.196 176.000 0.252 0.000 1.388 162 Q CA -0.535 55.275 55.803 0.011 0.000 1.000 162 Q CB 0.131 28.881 28.738 0.021 0.000 1.634 162 Q HN 0.271 nan 8.270 nan 0.000 0.571 163 F N 2.508 122.548 119.950 0.149 0.000 2.443 163 F HA 0.227 4.770 4.527 0.027 0.000 0.353 163 F C 0.829 176.749 175.800 0.200 0.000 1.101 163 F CA -0.663 57.467 58.000 0.216 0.000 1.226 163 F CB 0.447 39.630 39.000 0.306 0.000 1.140 163 F HN 0.438 nan 8.300 nan 0.000 0.557 164 E N 0.942 121.378 120.200 0.393 0.000 2.429 164 E HA 0.426 4.794 4.350 0.029 0.000 0.280 164 E C -2.040 174.701 176.600 0.235 0.000 1.068 164 E CA -1.026 55.540 56.400 0.277 0.000 0.837 164 E CB 1.723 31.534 29.700 0.186 0.000 1.357 164 E HN 0.538 nan 8.360 nan 0.000 0.455 165 C N 2.172 121.580 119.300 0.179 0.000 2.281 165 C HA 0.697 5.175 4.460 0.029 0.000 0.323 165 C C -0.606 174.454 174.990 0.116 0.000 1.270 165 C CA -0.107 59.010 59.018 0.164 0.000 1.559 165 C CB -0.784 27.061 27.740 0.175 0.000 2.239 165 C HN 0.725 nan 8.230 nan 0.000 0.488 166 K N 4.003 124.482 120.400 0.132 0.000 2.399 166 K HA 0.928 5.266 4.320 0.029 0.000 0.260 166 K C -0.926 175.723 176.600 0.082 0.000 1.049 166 K CA -0.388 55.940 56.287 0.069 0.000 0.890 166 K CB 1.891 34.389 32.500 -0.003 0.000 1.430 166 K HN 0.682 nan 8.250 nan 0.000 0.459 167 S N -0.417 115.272 115.700 -0.018 0.000 2.588 167 S HA 0.561 5.048 4.470 0.029 0.000 0.269 167 S C -1.098 173.424 174.600 -0.130 0.000 1.157 167 S CA -1.010 57.193 58.200 0.004 0.000 0.824 167 S CB 0.397 63.696 63.200 0.164 0.000 1.126 167 S HN 0.404 nan 8.310 nan 0.000 0.464 168 F N 1.216 121.225 119.950 0.098 0.000 2.389 168 F HA 0.656 5.201 4.527 0.030 0.000 0.337 168 F C 1.397 177.255 175.800 0.096 0.000 1.112 168 F CA 0.502 58.538 58.000 0.059 0.000 1.192 168 F CB 0.932 39.952 39.000 0.034 0.000 1.185 168 F HN 0.968 nan 8.300 nan 0.000 0.552 169 G N 0.303 109.265 108.800 0.270 0.000 2.511 169 G HA2 0.259 4.237 3.960 0.029 0.000 0.316 169 G HA3 0.259 4.237 3.960 0.029 0.000 0.316 169 G C -1.546 173.486 174.900 0.220 0.000 1.210 169 G CA -0.330 44.898 45.100 0.214 0.000 0.969 169 G HN 0.661 nan 8.290 nan 0.000 0.492 170 H N -0.830 118.304 119.070 0.105 0.000 2.616 170 H HA 0.291 4.865 4.556 0.029 0.000 0.353 170 H C 0.666 176.031 175.328 0.062 0.000 1.170 170 H CA -0.324 55.773 56.048 0.082 0.000 1.212 170 H CB 2.507 32.323 29.762 0.090 0.000 1.653 170 H HN 0.706 nan 8.280 nan 0.000 0.537 171 E N 1.695 121.770 120.200 -0.208 0.000 2.072 171 E HA -0.079 4.289 4.350 0.029 0.000 0.190 171 E C 1.293 177.955 176.600 0.103 0.000 0.982 171 E CA 0.977 57.344 56.400 -0.056 0.000 0.803 171 E CB 0.495 30.112 29.700 -0.139 0.000 0.755 171 E HN 0.423 nan 8.360 nan 0.000 0.453 172 V N 0.944 121.030 119.914 0.286 0.000 2.391 172 V HA -0.004 4.134 4.120 0.029 0.000 0.237 172 V C 1.229 177.449 176.094 0.210 0.000 1.046 172 V CA 0.498 62.945 62.300 0.244 0.000 1.053 172 V CB -0.155 31.809 31.823 0.234 0.000 0.704 172 V HN 0.149 nan 8.190 nan 0.000 0.475 173 L N 1.216 122.574 121.223 0.226 0.000 2.452 173 L HA 0.177 4.535 4.340 0.029 0.000 0.267 173 L C -0.044 176.850 176.870 0.040 0.000 1.188 173 L CA 0.392 55.208 54.840 -0.040 0.000 0.821 173 L CB -0.108 41.742 42.059 -0.348 0.000 1.102 173 L HN 0.281 nan 8.230 nan 0.000 0.470 174 N N 1.936 120.638 118.700 0.002 0.000 2.955 174 N HA 0.255 5.012 4.740 0.029 0.000 0.242 174 N C 0.770 176.319 175.510 0.064 0.000 1.123 174 N CA -0.243 52.844 53.050 0.061 0.000 0.949 174 N CB 0.706 39.240 38.487 0.079 0.000 1.214 174 N HN 0.530 nan 8.380 nan 0.000 0.504 175 L N 0.040 121.320 121.223 0.095 0.000 2.201 175 L HA -0.113 4.244 4.340 0.029 0.000 0.212 175 L C 2.217 179.204 176.870 0.195 0.000 1.105 175 L CA 1.047 55.972 54.840 0.141 0.000 0.775 175 L CB -0.544 41.639 42.059 0.206 0.000 0.913 175 L HN 0.578 nan 8.230 nan 0.000 0.440 176 T N -3.786 110.876 114.554 0.180 0.000 3.129 176 T HA 0.050 4.418 4.350 0.029 0.000 0.251 176 T C 1.509 176.332 174.700 0.204 0.000 1.117 176 T CA 0.118 62.331 62.100 0.189 0.000 1.034 176 T CB 0.078 69.041 68.868 0.158 0.000 0.968 176 T HN 0.318 nan 8.240 nan 0.000 0.526 177 R N 0.577 121.221 120.500 0.241 0.000 2.538 177 R HA 0.209 4.567 4.340 0.029 0.000 0.372 177 R C 0.551 177.161 176.300 0.518 0.000 0.950 177 R CA 0.168 56.495 56.100 0.377 0.000 1.168 177 R CB 0.352 30.818 30.300 0.276 0.000 1.542 177 R HN 0.401 nan 8.270 nan 0.000 0.536 178 N N -0.534 118.359 118.700 0.321 0.000 2.200 178 N HA 0.093 4.851 4.740 0.029 0.000 0.224 178 N C 0.986 176.656 175.510 0.268 0.000 1.179 178 N CA 0.614 53.787 53.050 0.205 0.000 0.877 178 N CB 1.209 39.613 38.487 -0.139 0.000 1.072 178 N HN 0.164 nan 8.380 nan 0.000 0.519 179 G N 0.047 109.109 108.800 0.437 0.000 2.268 179 G HA2 -0.385 3.593 3.960 0.029 0.000 0.240 179 G HA3 -0.385 3.593 3.960 0.029 0.000 0.240 179 G C 0.570 175.726 174.900 0.426 0.000 1.010 179 G CA 0.467 45.861 45.100 0.490 0.000 0.618 179 G HN 0.258 nan 8.290 nan 0.000 0.516 180 Y N 1.033 121.419 120.300 0.144 0.000 2.114 180 Y HA 0.361 4.929 4.550 0.029 0.000 0.284 180 Y C 2.276 178.306 175.900 0.217 0.000 1.119 180 Y CA 1.842 60.045 58.100 0.173 0.000 1.108 180 Y CB -0.861 37.709 38.460 0.184 0.000 0.995 180 Y HN 1.507 nan 8.280 nan 0.000 0.491 181 G N -0.685 108.346 108.800 0.385 0.000 2.712 181 G HA2 0.192 4.169 3.960 0.029 0.000 0.683 181 G HA3 0.192 4.169 3.960 0.029 0.000 0.683 181 G C -0.699 174.358 174.900 0.261 0.000 1.320 181 G CA -0.398 44.864 45.100 0.270 0.000 0.847 181 G HN 0.917 nan 8.290 nan 0.000 0.553 182 S N -1.755 114.078 115.700 0.222 0.000 2.552 182 S HA 0.730 5.217 4.470 0.029 0.000 0.272 182 S C -0.371 174.359 174.600 0.216 0.000 1.150 182 S CA 0.160 58.497 58.200 0.228 0.000 0.849 182 S CB 1.568 64.914 63.200 0.244 0.000 1.113 182 S HN 1.647 nan 8.310 nan 0.000 0.458 183 T N 3.383 118.078 114.554 0.234 0.000 2.902 183 T HA 0.232 4.600 4.350 0.029 0.000 0.301 183 T C -0.443 174.413 174.700 0.260 0.000 1.012 183 T CA 0.164 62.395 62.100 0.217 0.000 1.151 183 T CB 0.076 69.083 68.868 0.232 0.000 0.946 183 T HN 0.490 nan 8.240 nan 0.000 0.542 184 Q N 2.292 122.182 119.800 0.150 0.000 2.316 184 Q HA 0.331 4.688 4.340 0.029 0.000 0.264 184 Q C -1.169 174.869 176.000 0.062 0.000 0.987 184 Q CA -0.445 55.462 55.803 0.174 0.000 0.852 184 Q CB 1.542 30.368 28.738 0.147 0.000 1.287 184 Q HN 0.631 nan 8.270 nan 0.000 0.448 185 Y N 1.990 122.348 120.300 0.096 0.000 2.342 185 Y HA 0.406 4.974 4.550 0.029 0.000 0.338 185 Y C 0.318 176.293 175.900 0.125 0.000 0.965 185 Y CA -0.514 57.651 58.100 0.109 0.000 1.159 185 Y CB 0.909 39.403 38.460 0.056 0.000 1.157 185 Y HN 0.416 nan 8.280 nan 0.000 0.486 186 I N 5.032 125.739 120.570 0.228 0.000 2.297 186 I HA 0.342 4.530 4.170 0.029 0.000 0.291 186 I C -0.012 176.268 176.117 0.271 0.000 1.033 186 I CA -0.635 60.799 61.300 0.224 0.000 1.253 186 I CB 0.614 38.703 38.000 0.149 0.000 1.396 186 I HN 0.420 nan 8.210 nan 0.000 0.476 187 R N 6.335 127.000 120.500 0.276 0.000 2.296 187 R HA 0.447 4.805 4.340 0.029 0.000 0.323 187 R C -0.969 175.469 176.300 0.229 0.000 1.067 187 R CA 0.018 56.289 56.100 0.284 0.000 0.946 187 R CB 0.487 30.957 30.300 0.282 0.000 0.991 187 R HN 0.471 nan 8.270 nan 0.000 0.448 188 F N 0.708 120.621 119.950 -0.062 0.000 2.654 188 F HA 0.360 4.903 4.527 0.028 0.000 0.308 188 F C -1.276 174.360 175.800 -0.273 0.000 1.108 188 F CA -0.606 57.042 58.000 -0.586 0.000 0.957 188 F CB 2.223 40.987 39.000 -0.393 0.000 1.309 188 F HN 0.350 nan 8.300 nan 0.000 0.446 189 S N 4.574 119.418 115.700 -1.426 0.000 2.557 189 S HA 0.552 5.039 4.470 0.029 0.000 0.291 189 S C -2.418 171.521 174.600 -1.102 0.000 1.116 189 S CA -1.573 56.253 58.200 -0.623 0.000 0.992 189 S CB 2.045 65.346 63.200 0.167 0.000 1.028 189 S HN 0.515 nan 8.310 nan 0.000 0.484 190 P HA 0.174 nan 4.420 nan 0.000 0.249 190 P C 0.024 177.216 177.300 -0.180 0.000 1.229 190 P CA 0.350 63.291 63.100 -0.265 0.000 0.788 190 P CB 0.196 31.805 31.700 -0.152 0.000 1.072 191 D N -0.722 119.597 120.400 -0.134 0.000 2.354 191 D HA 0.102 4.760 4.640 0.029 0.000 0.209 191 D C 0.241 176.149 176.300 -0.654 0.000 1.015 191 D CA 0.636 54.447 54.000 -0.316 0.000 0.867 191 D CB 0.101 40.734 40.800 -0.278 0.000 0.933 191 D HN 0.220 nan 8.370 nan 0.000 0.520 192 F N -0.311 119.534 119.950 -0.175 0.000 2.577 192 F HA 0.481 5.025 4.527 0.028 0.000 0.318 192 F C 0.604 176.261 175.800 -0.239 0.000 1.065 192 F CA -0.791 57.089 58.000 -0.201 0.000 0.929 192 F CB 2.228 41.065 39.000 -0.272 0.000 1.237 192 F HN -0.448 nan 8.300 nan 0.000 0.468 193 T N 0.750 115.245 114.554 -0.099 0.000 2.778 193 T HA 0.731 5.098 4.350 0.029 0.000 0.293 193 T C -1.680 172.763 174.700 -0.429 0.000 1.144 193 T CA -0.567 61.355 62.100 -0.297 0.000 1.010 193 T CB 0.808 69.739 68.868 0.105 0.000 1.325 193 T HN 0.255 nan 8.240 nan 0.000 0.515 194 F N 0.135 120.243 119.950 0.263 0.000 2.507 194 F HA 0.719 5.262 4.527 0.026 0.000 0.327 194 F C 0.983 176.977 175.800 0.324 0.000 1.068 194 F CA -0.870 57.272 58.000 0.237 0.000 0.965 194 F CB 1.573 40.652 39.000 0.131 0.000 1.192 194 F HN 0.648 nan 8.300 nan 0.000 0.476 195 G N 0.885 109.991 108.800 0.510 0.000 2.388 195 G HA2 0.630 4.607 3.960 0.029 0.000 0.330 195 G HA3 0.630 4.607 3.960 0.029 0.000 0.330 195 G C -1.697 173.430 174.900 0.379 0.000 1.142 195 G CA -0.510 44.829 45.100 0.399 0.000 0.908 195 G HN 0.569 nan 8.290 nan 0.000 0.473 196 F N -0.881 119.163 119.950 0.156 0.000 2.626 196 F HA 0.744 5.284 4.527 0.022 0.000 0.311 196 F C -0.559 175.324 175.800 0.138 0.000 1.088 196 F CA -1.605 56.467 58.000 0.119 0.000 0.949 196 F CB 1.473 40.526 39.000 0.089 0.000 1.322 196 F HN 0.404 nan 8.300 nan 0.000 0.461 197 E N 0.808 121.111 120.200 0.171 0.000 2.231 197 E HA 0.509 4.877 4.350 0.029 0.000 0.277 197 E C -1.325 175.393 176.600 0.197 0.000 0.999 197 E CA -0.726 55.735 56.400 0.102 0.000 0.827 197 E CB 1.853 31.610 29.700 0.094 0.000 1.101 197 E HN 0.584 nan 8.360 nan 0.000 0.393 198 E N 0.494 120.811 120.200 0.195 0.000 2.343 198 E HA 0.294 4.662 4.350 0.029 0.000 0.278 198 E C -1.770 174.941 176.600 0.185 0.000 0.910 198 E CA -0.464 56.044 56.400 0.179 0.000 0.757 198 E CB 1.996 31.737 29.700 0.068 0.000 1.218 198 E HN 0.228 nan 8.360 nan 0.000 0.435 199 S N 3.408 119.182 115.700 0.125 0.000 2.498 199 S HA 0.515 5.002 4.470 0.029 0.000 0.324 199 S C -0.302 174.359 174.600 0.101 0.000 1.071 199 S CA -0.575 57.692 58.200 0.112 0.000 1.113 199 S CB 0.030 63.279 63.200 0.083 0.000 0.976 199 S HN 0.381 nan 8.310 nan 0.000 0.462 211 G N 0.165 109.005 108.800 0.066 0.000 2.453 211 G HA2 0.617 4.594 3.960 0.029 0.000 0.323 211 G HA3 0.617 4.594 3.960 0.029 0.000 0.323 211 G C -1.009 173.808 174.900 -0.138 0.000 1.198 211 G CA -0.710 44.382 45.100 -0.013 0.000 0.959 211 G HN 0.707 nan 8.290 nan 0.000 0.482 212 K N 1.027 121.121 120.400 -0.511 0.000 2.507 212 K HA 0.612 4.950 4.320 0.029 0.000 0.253 212 K C -1.569 174.564 176.600 -0.778 0.000 0.969 212 K CA -0.506 55.525 56.287 -0.427 0.000 0.908 212 K CB 0.341 32.679 32.500 -0.269 0.000 1.127 212 K HN 0.283 nan 8.250 nan 0.000 0.437 213 F N 1.319 120.931 119.950 -0.562 0.000 2.579 213 F HA 0.758 5.317 4.527 0.052 0.000 0.324 213 F C 0.045 175.384 175.800 -0.769 0.000 1.058 213 F CA -1.070 56.491 58.000 -0.731 0.000 0.944 213 F CB 2.230 40.717 39.000 -0.854 0.000 1.245 213 F HN 0.445 nan 8.300 nan 0.000 0.477 214 A N 0.656 123.196 122.820 -0.465 0.000 2.342 214 A HA 0.661 4.998 4.320 0.029 0.000 0.323 214 A C -0.591 177.131 177.584 0.230 0.000 1.125 214 A CA -0.685 51.206 52.037 -0.243 0.000 0.785 214 A CB 0.572 19.139 19.000 -0.721 0.000 1.221 214 A HN 0.681 nan 8.150 nan 0.000 0.463 215 T N 1.938 116.778 114.554 0.478 0.000 2.934 215 T HA 0.067 4.434 4.350 0.029 0.000 0.306 215 T C 0.088 175.041 174.700 0.422 0.000 1.042 215 T CA 0.447 62.828 62.100 0.468 0.000 1.145 215 T CB 0.145 69.273 68.868 0.433 0.000 0.982 215 T HN 0.628 nan 8.240 nan 0.000 0.544 216 D N 4.038 124.669 120.400 0.385 0.000 2.371 216 D HA 0.073 4.731 4.640 0.029 0.000 0.256 216 D C -1.095 175.372 176.300 0.278 0.000 1.193 216 D CA -2.160 52.065 54.000 0.375 0.000 0.881 216 D CB 1.384 42.317 40.800 0.222 0.000 1.143 216 D HN 0.195 nan 8.370 nan 0.000 0.473 217 P HA -0.095 nan 4.420 nan 0.000 0.223 217 P C 1.030 178.417 177.300 0.145 0.000 1.151 217 P CA 0.565 63.816 63.100 0.251 0.000 0.787 217 P CB 0.214 32.031 31.700 0.195 0.000 0.788 218 A N 0.449 123.272 122.820 0.005 0.000 1.892 218 A HA -0.160 4.177 4.320 0.029 0.000 0.218 218 A C 2.422 179.971 177.584 -0.058 0.000 1.188 218 A CA 2.124 54.074 52.037 -0.145 0.000 0.631 218 A CB -1.693 17.049 19.000 -0.430 0.000 0.822 218 A HN 0.096 nan 8.150 nan 0.000 0.447 219 V N -0.223 119.733 119.914 0.070 0.000 2.515 219 V HA -0.195 3.942 4.120 0.029 0.000 0.250 219 V C 2.673 178.841 176.094 0.123 0.000 1.058 219 V CA 2.318 64.715 62.300 0.160 0.000 1.064 219 V CB -1.219 30.746 31.823 0.237 0.000 0.675 219 V HN 0.639 nan 8.190 nan 0.000 0.461 220 T N 0.467 115.136 114.554 0.192 0.000 2.777 220 T HA -0.131 4.236 4.350 0.029 0.000 0.266 220 T C 1.910 176.721 174.700 0.185 0.000 1.040 220 T CA 1.426 63.704 62.100 0.296 0.000 1.141 220 T CB -0.313 68.874 68.868 0.532 0.000 0.868 220 T HN 0.275 nan 8.240 nan 0.000 0.444 221 L N 1.801 122.979 121.223 -0.075 0.000 2.012 221 L HA 0.043 4.401 4.340 0.029 0.000 0.210 221 L C 2.649 179.297 176.870 -0.370 0.000 1.073 221 L CA 1.891 56.427 54.840 -0.508 0.000 0.748 221 L CB -1.235 40.310 42.059 -0.858 0.000 0.891 221 L HN 0.247 nan 8.230 nan 0.000 0.431 222 A N -1.501 121.095 122.820 -0.372 0.000 1.940 222 A HA -0.329 4.009 4.320 0.029 0.000 0.219 222 A C 2.268 179.677 177.584 -0.291 0.000 1.176 222 A CA 1.881 53.593 52.037 -0.541 0.000 0.631 222 A CB -1.098 17.302 19.000 -1.000 0.000 0.814 222 A HN 0.749 nan 8.150 nan 0.000 0.446 223 H N -0.363 118.603 119.070 -0.173 0.000 2.319 223 H HA -0.142 4.430 4.556 0.027 0.000 0.297 223 H C 1.960 177.234 175.328 -0.089 0.000 1.097 223 H CA 2.077 58.080 56.048 -0.075 0.000 1.285 223 H CB 0.103 29.914 29.762 0.082 0.000 1.368 223 H HN 0.378 nan 8.280 nan 0.000 0.495 224 E N 0.378 120.659 120.200 0.135 0.000 2.106 224 E HA -0.104 4.264 4.350 0.029 0.000 0.192 224 E C 2.550 179.156 176.600 0.011 0.000 0.984 224 E CA 0.755 57.253 56.400 0.163 0.000 0.806 224 E CB -0.218 29.576 29.700 0.155 0.000 0.750 224 E HN 0.556 nan 8.360 nan 0.000 0.458 225 L N 0.261 121.408 121.223 -0.126 0.000 2.141 225 L HA -0.086 4.272 4.340 0.029 0.000 0.209 225 L C 2.413 179.192 176.870 -0.152 0.000 1.094 225 L CA 0.594 55.350 54.840 -0.139 0.000 0.763 225 L CB -0.299 41.616 42.059 -0.239 0.000 0.908 225 L HN 0.077 nan 8.230 nan 0.000 0.437 226 I N -1.091 119.331 120.570 -0.246 0.000 2.286 226 I HA -0.294 3.894 4.170 0.029 0.000 0.248 226 I C 2.598 178.373 176.117 -0.569 0.000 1.115 226 I CA 0.943 62.022 61.300 -0.368 0.000 1.392 226 I CB -0.438 37.334 38.000 -0.379 0.000 1.065 226 I HN 0.306 nan 8.210 nan 0.000 0.418 227 H N 0.646 119.524 119.070 -0.321 0.000 2.387 227 H HA -0.074 4.501 4.556 0.032 0.000 0.299 227 H C 2.350 177.639 175.328 -0.065 0.000 1.090 227 H CA 1.489 57.434 56.048 -0.171 0.000 1.332 227 H CB -0.312 29.445 29.762 -0.009 0.000 1.386 227 H HN 0.357 nan 8.280 nan 0.000 0.516 228 A N 0.671 123.543 122.820 0.086 0.000 1.883 228 A HA -0.136 4.201 4.320 0.029 0.000 0.217 228 A C 2.865 180.521 177.584 0.121 0.000 1.186 228 A CA 1.802 53.903 52.037 0.106 0.000 0.624 228 A CB -1.192 17.860 19.000 0.087 0.000 0.822 228 A HN 0.476 nan 8.150 nan 0.000 0.444 229 G N -1.072 107.768 108.800 0.066 0.000 2.418 229 G HA2 -0.244 3.734 3.960 0.029 0.000 0.217 229 G HA3 -0.244 3.734 3.960 0.029 0.000 0.217 229 G C 1.343 176.406 174.900 0.272 0.000 1.158 229 G CA 1.204 46.411 45.100 0.179 0.000 0.771 229 G HN 0.798 nan 8.290 nan 0.000 0.545 230 H N 0.214 119.376 119.070 0.154 0.000 2.290 230 H HA -0.038 4.535 4.556 0.028 0.000 0.298 230 H C 2.995 178.421 175.328 0.164 0.000 1.087 230 H CA 1.280 57.395 56.048 0.112 0.000 1.291 230 H CB 0.053 29.859 29.762 0.073 0.000 1.369 230 H HN 0.251 nan 8.280 nan 0.000 0.492 231 R N 0.407 121.083 120.500 0.293 0.000 2.090 231 R HA -0.032 4.326 4.340 0.029 0.000 0.228 231 R C 2.388 178.828 176.300 0.233 0.000 1.110 231 R CA 0.673 56.915 56.100 0.236 0.000 0.973 231 R CB -0.120 30.299 30.300 0.199 0.000 0.869 231 R HN 0.267 nan 8.270 nan 0.000 0.440 232 L N -0.455 120.906 121.223 0.229 0.000 2.083 232 L HA -0.175 4.183 4.340 0.029 0.000 0.209 232 L C 1.285 178.191 176.870 0.060 0.000 1.083 232 L CA 1.275 56.203 54.840 0.146 0.000 0.752 232 L CB -0.123 42.004 42.059 0.114 0.000 0.899 232 L HN 0.218 nan 8.230 nan 0.000 0.433 233 Y N -0.337 120.083 120.300 0.201 0.000 2.461 233 Y HA 0.231 4.799 4.550 0.030 0.000 0.277 233 Y C 1.637 177.754 175.900 0.360 0.000 1.182 233 Y CA 0.231 58.491 58.100 0.268 0.000 1.276 233 Y CB -0.197 38.437 38.460 0.290 0.000 1.087 233 Y HN 0.218 nan 8.280 nan 0.000 0.519 234 G N 1.889 110.908 108.800 0.365 0.000 2.249 234 G HA2 -0.310 3.668 3.960 0.029 0.000 0.273 234 G HA3 -0.310 3.668 3.960 0.029 0.000 0.273 234 G C 0.520 175.514 174.900 0.157 0.000 1.036 234 G CA 0.733 46.018 45.100 0.308 0.000 0.824 234 G HN 0.684 nan 8.290 nan 0.000 0.504 235 I N -3.011 117.555 120.570 -0.007 0.000 3.654 235 I HA 0.768 4.956 4.170 0.029 0.000 0.337 235 I C 0.882 176.805 176.117 -0.324 0.000 1.568 235 I CA -0.325 60.635 61.300 -0.566 0.000 1.115 235 I CB 0.396 38.134 38.000 -0.437 0.000 1.300 235 I HN 0.309 nan 8.210 nan 0.000 0.471 236 A N 1.765 124.556 122.820 -0.047 0.000 2.407 236 A HA 0.593 4.930 4.320 0.029 0.000 0.248 236 A C 0.123 177.705 177.584 -0.004 0.000 1.082 236 A CA -0.250 51.792 52.037 0.008 0.000 0.785 236 A CB 0.283 19.344 19.000 0.102 0.000 1.020 236 A HN 0.512 nan 8.150 nan 0.000 0.489 237 I N 2.009 122.526 120.570 -0.089 0.000 2.519 237 I HA 0.037 4.224 4.170 0.029 0.000 0.287 237 I C 0.889 176.948 176.117 -0.097 0.000 1.047 237 I CA -0.534 60.649 61.300 -0.195 0.000 1.381 237 I CB 0.438 38.266 38.000 -0.286 0.000 1.417 237 I HN 0.654 nan 8.210 nan 0.000 0.540 238 N N 7.363 125.994 118.700 -0.114 0.000 2.292 238 N HA -0.046 4.712 4.740 0.029 0.000 0.258 238 N C -1.725 173.743 175.510 -0.071 0.000 1.261 238 N CA -0.635 52.374 53.050 -0.068 0.000 0.845 238 N CB 1.084 39.524 38.487 -0.077 0.000 1.064 238 N HN 0.320 nan 8.380 nan 0.000 0.471 239 P HA -0.027 nan 4.420 nan 0.000 0.233 239 P C 0.442 177.710 177.300 -0.053 0.000 1.167 239 P CA 0.687 63.769 63.100 -0.031 0.000 0.770 239 P CB 0.068 31.765 31.700 -0.005 0.000 0.837 240 N N -0.601 118.058 118.700 -0.069 0.000 2.515 240 N HA -0.082 4.676 4.740 0.029 0.000 0.185 240 N C 0.397 175.812 175.510 -0.158 0.000 1.109 240 N CA 0.402 53.400 53.050 -0.085 0.000 0.903 240 N CB -0.568 37.881 38.487 -0.064 0.000 0.969 240 N HN -0.105 nan 8.380 nan 0.000 0.450 241 R N 1.307 121.663 120.500 -0.239 0.000 2.216 241 R HA 0.377 4.735 4.340 0.029 0.000 0.332 241 R C 0.070 176.036 176.300 -0.557 0.000 1.056 241 R CA -0.552 55.248 56.100 -0.502 0.000 0.901 241 R CB 0.457 30.372 30.300 -0.643 0.000 1.039 241 R HN 0.189 nan 8.270 nan 0.000 0.456 242 V N -0.555 119.065 119.914 -0.489 0.000 3.103 242 V HA 0.701 4.838 4.120 0.029 0.000 0.311 242 V C -0.904 175.121 176.094 -0.115 0.000 1.322 242 V CA -1.150 61.052 62.300 -0.163 0.000 1.063 242 V CB 2.083 33.890 31.823 -0.026 0.000 1.090 242 V HN 0.401 nan 8.190 nan 0.000 0.462 243 F N 0.120 120.150 119.950 0.133 0.000 2.538 243 F HA 0.850 5.397 4.527 0.033 0.000 0.325 243 F C 0.852 176.692 175.800 0.068 0.000 1.066 243 F CA 0.095 58.172 58.000 0.128 0.000 0.946 243 F CB 1.857 40.938 39.000 0.135 0.000 1.199 243 F HN 0.994 nan 8.300 nan 0.000 0.473 258 V N 3.961 124.002 119.914 0.212 0.000 2.577 258 V HA 0.641 4.779 4.120 0.029 0.000 0.303 258 V C -0.507 175.758 176.094 0.286 0.000 1.042 258 V CA 0.107 62.549 62.300 0.237 0.000 0.872 258 V CB 1.907 33.864 31.823 0.223 0.000 0.998 258 V HN 0.801 nan 8.190 nan 0.000 0.423 259 S N 5.954 121.775 115.700 0.202 0.000 2.632 259 S HA 0.418 4.906 4.470 0.029 0.000 0.267 259 S C 0.846 175.672 174.600 0.376 0.000 1.276 259 S CA -0.372 57.956 58.200 0.213 0.000 0.998 259 S CB 0.799 64.059 63.200 0.101 0.000 0.953 259 S HN 0.567 nan 8.310 nan 0.000 0.547 260 F N 1.001 121.029 119.950 0.130 0.000 2.216 260 F HA 0.025 4.571 4.527 0.032 0.000 0.300 260 F C 2.515 178.361 175.800 0.076 0.000 1.085 260 F CA 1.313 59.404 58.000 0.152 0.000 1.326 260 F CB -1.354 37.730 39.000 0.140 0.000 1.027 260 F HN 0.751 nan 8.300 nan 0.000 0.497 261 E N 0.702 121.047 120.200 0.243 0.000 2.085 261 E HA -0.198 4.169 4.350 0.029 0.000 0.194 261 E C 1.983 178.711 176.600 0.213 0.000 0.994 261 E CA 1.641 58.145 56.400 0.173 0.000 0.801 261 E CB -0.193 29.592 29.700 0.141 0.000 0.743 261 E HN 0.222 nan 8.360 nan 0.000 0.453 262 E N 0.240 120.519 120.200 0.132 0.000 2.072 262 E HA -0.126 4.242 4.350 0.029 0.000 0.191 262 E C 2.379 178.875 176.600 -0.175 0.000 0.985 262 E CA 0.832 57.185 56.400 -0.078 0.000 0.801 262 E CB -0.392 29.012 29.700 -0.494 0.000 0.750 262 E HN 0.370 nan 8.360 nan 0.000 0.452 263 L N 0.650 121.826 121.223 -0.079 0.000 2.012 263 L HA -0.184 4.173 4.340 0.029 0.000 0.210 263 L C 2.879 179.802 176.870 0.088 0.000 1.073 263 L CA 1.499 56.342 54.840 0.005 0.000 0.748 263 L CB -0.454 41.652 42.059 0.078 0.000 0.891 263 L HN 0.105 nan 8.230 nan 0.000 0.431 264 R N -0.161 120.386 120.500 0.078 0.000 2.081 264 R HA -0.165 4.193 4.340 0.029 0.000 0.235 264 R C 2.105 178.444 176.300 0.065 0.000 1.131 264 R CA 2.118 58.251 56.100 0.054 0.000 0.960 264 R CB -0.422 29.881 30.300 0.004 0.000 0.856 264 R HN 0.231 nan 8.270 nan 0.000 0.436 265 T N 0.544 115.133 114.554 0.057 0.000 2.821 265 T HA -0.131 4.237 4.350 0.029 0.000 0.267 265 T C 1.310 175.997 174.700 -0.020 0.000 1.046 265 T CA 1.382 63.434 62.100 -0.080 0.000 1.139 265 T CB -0.343 68.226 68.868 -0.498 0.000 0.871 265 T HN 0.276 nan 8.240 nan 0.000 0.454 266 F N 1.730 121.675 119.950 -0.009 0.000 2.146 266 F HA 0.202 4.748 4.527 0.030 0.000 0.298 266 F C 1.722 177.551 175.800 0.048 0.000 1.096 266 F CA 1.130 59.187 58.000 0.095 0.000 1.275 266 F CB -0.685 38.402 39.000 0.145 0.000 1.008 266 F HN 0.385 nan 8.300 nan 0.000 0.480 267 G N -0.153 108.720 108.800 0.121 0.000 2.509 267 G HA2 0.083 4.061 3.960 0.029 0.000 0.259 267 G HA3 0.083 4.061 3.960 0.029 0.000 0.259 267 G C 0.899 175.846 174.900 0.078 0.000 1.169 267 G CA 0.233 45.348 45.100 0.025 0.000 0.953 267 G HN 1.558 nan 8.290 nan 0.000 0.563 268 G N -1.562 107.198 108.800 -0.067 0.000 2.574 268 G HA2 -0.175 3.802 3.960 0.029 0.000 0.282 268 G HA3 -0.175 3.802 3.960 0.029 0.000 0.282 268 G C 0.770 175.668 174.900 -0.003 0.000 1.257 268 G CA 1.308 46.337 45.100 -0.118 0.000 0.956 268 G HN 1.810 nan 8.290 nan 0.000 0.560 269 H N 0.718 119.857 119.070 0.114 0.000 2.502 269 H HA 0.042 4.616 4.556 0.030 0.000 0.283 269 H C 2.412 177.830 175.328 0.150 0.000 1.015 269 H CA 1.533 57.635 56.048 0.090 0.000 1.298 269 H CB -0.314 29.511 29.762 0.104 0.000 1.411 269 H HN 0.485 nan 8.280 nan 0.000 0.556 270 D N 0.870 121.458 120.400 0.314 0.000 2.123 270 D HA -0.106 4.551 4.640 0.029 0.000 0.196 270 D C 2.294 178.710 176.300 0.194 0.000 0.992 270 D CA 1.380 55.528 54.000 0.246 0.000 0.833 270 D CB -0.273 40.647 40.800 0.200 0.000 0.954 270 D HN 0.325 nan 8.370 nan 0.000 0.455 271 A N 0.745 123.661 122.820 0.160 0.000 1.940 271 A HA -0.239 4.099 4.320 0.029 0.000 0.219 271 A C 1.967 179.573 177.584 0.038 0.000 1.176 271 A CA 1.573 53.661 52.037 0.085 0.000 0.631 271 A CB -0.497 18.538 19.000 0.058 0.000 0.814 271 A HN 0.165 nan 8.150 nan 0.000 0.446 272 K N -1.461 118.942 120.400 0.005 0.000 2.360 272 K HA -0.122 4.216 4.320 0.029 0.000 0.201 272 K C 0.996 177.434 176.600 -0.269 0.000 1.046 272 K CA 1.257 57.456 56.287 -0.148 0.000 0.940 272 K CB -0.310 32.051 32.500 -0.231 0.000 0.748 272 K HN 0.557 nan 8.250 nan 0.000 0.465 273 F N 0.741 120.690 119.950 -0.002 0.000 2.780 273 F HA 0.096 4.638 4.527 0.026 0.000 0.299 273 F C 0.669 176.479 175.800 0.017 0.000 1.146 273 F CA 0.013 58.028 58.000 0.024 0.000 1.428 273 F CB -0.079 38.925 39.000 0.007 0.000 1.115 273 F HN -0.153 nan 8.300 nan 0.000 0.583 274 I N 1.919 122.496 120.570 0.011 0.000 2.578 274 I HA -0.036 4.151 4.170 0.029 0.000 0.286 274 I C 0.163 176.245 176.117 -0.058 0.000 1.126 274 I CA -0.400 60.798 61.300 -0.170 0.000 1.380 274 I CB -0.303 37.584 38.000 -0.188 0.000 1.408 274 I HN 0.124 nan 8.210 nan 0.000 0.532 275 D N 3.723 124.104 120.400 -0.032 0.000 2.414 275 D HA -0.035 4.623 4.640 0.029 0.000 0.242 275 D C 1.148 177.429 176.300 -0.032 0.000 1.129 275 D CA -0.302 53.686 54.000 -0.020 0.000 0.885 275 D CB 1.152 41.956 40.800 0.007 0.000 1.198 275 D HN 0.407 nan 8.370 nan 0.000 0.437 276 S N 1.690 117.370 115.700 -0.034 0.000 2.402 276 S HA -0.149 4.339 4.470 0.029 0.000 0.233 276 S C 1.722 176.303 174.600 -0.031 0.000 1.030 276 S CA 0.814 58.999 58.200 -0.025 0.000 1.003 276 S CB -0.410 62.773 63.200 -0.028 0.000 0.813 276 S HN 0.560 nan 8.310 nan 0.000 0.477 277 L N 0.596 121.793 121.223 -0.043 0.000 2.141 277 L HA -0.070 4.287 4.340 0.029 0.000 0.209 277 L C 2.743 179.548 176.870 -0.108 0.000 1.094 277 L CA 1.385 56.190 54.840 -0.060 0.000 0.763 277 L CB -0.698 41.331 42.059 -0.051 0.000 0.908 277 L HN 0.377 nan 8.230 nan 0.000 0.437 278 Q N 0.338 120.057 119.800 -0.135 0.000 2.119 278 Q HA -0.181 4.177 4.340 0.029 0.000 0.201 278 Q C 2.086 177.867 176.000 -0.365 0.000 0.972 278 Q CA 1.344 56.966 55.803 -0.301 0.000 0.847 278 Q CB 0.113 28.716 28.738 -0.225 0.000 0.903 278 Q HN 0.346 nan 8.270 nan 0.000 0.433 279 E N 0.143 120.294 120.200 -0.082 0.000 2.051 279 E HA -0.152 4.215 4.350 0.029 0.000 0.192 279 E C 1.711 178.368 176.600 0.096 0.000 0.991 279 E CA 1.132 57.599 56.400 0.113 0.000 0.799 279 E CB -0.333 29.443 29.700 0.126 0.000 0.748 279 E HN 0.456 nan 8.360 nan 0.000 0.449 280 N N 1.309 120.015 118.700 0.010 0.000 2.094 280 N HA -0.209 4.548 4.740 0.029 0.000 0.191 280 N C 1.804 177.303 175.510 -0.018 0.000 1.023 280 N CA 1.378 54.424 53.050 -0.007 0.000 0.857 280 N CB -0.435 38.033 38.487 -0.033 0.000 1.013 280 N HN 0.406 nan 8.380 nan 0.000 0.426 281 E N -0.253 119.899 120.200 -0.081 0.000 2.077 281 E HA -0.142 4.225 4.350 0.029 0.000 0.193 281 E C 1.358 177.966 176.600 0.013 0.000 0.989 281 E CA 0.860 57.205 56.400 -0.092 0.000 0.800 281 E CB -0.120 29.459 29.700 -0.203 0.000 0.746 281 E HN 0.145 nan 8.360 nan 0.000 0.452 282 F N 1.165 121.155 119.950 0.066 0.000 2.102 282 F HA -0.066 4.477 4.527 0.028 0.000 0.298 282 F C 2.649 178.542 175.800 0.156 0.000 1.105 282 F CA 1.452 59.523 58.000 0.117 0.000 1.239 282 F CB -0.917 38.231 39.000 0.248 0.000 0.991 282 F HN 0.038 nan 8.300 nan 0.000 0.474 283 R N 0.148 120.803 120.500 0.258 0.000 2.096 283 R HA -0.174 4.184 4.340 0.029 0.000 0.235 283 R C 2.201 178.495 176.300 -0.009 0.000 1.127 283 R CA 1.161 57.207 56.100 -0.091 0.000 0.968 283 R CB -0.529 29.643 30.300 -0.214 0.000 0.861 283 R HN 0.299 nan 8.270 nan 0.000 0.440 284 L N -0.164 121.068 121.223 0.015 0.000 2.044 284 L HA -0.144 4.214 4.340 0.029 0.000 0.205 284 L C 1.956 178.835 176.870 0.015 0.000 1.075 284 L CA 1.673 56.508 54.840 -0.008 0.000 0.747 284 L CB -0.823 41.229 42.059 -0.013 0.000 0.903 284 L HN 0.191 nan 8.230 nan 0.000 0.435 285 Y N -0.927 119.314 120.300 -0.098 0.000 2.139 285 Y HA -0.382 4.185 4.550 0.029 0.000 0.282 285 Y C 1.967 177.718 175.900 -0.248 0.000 1.179 285 Y CA 2.402 60.381 58.100 -0.201 0.000 1.161 285 Y CB -0.282 37.993 38.460 -0.308 0.000 0.970 285 Y HN 0.330 nan 8.280 nan 0.000 0.511 286 Y N -2.793 117.602 120.300 0.157 0.000 2.476 286 Y HA -0.079 4.488 4.550 0.029 0.000 0.283 286 Y C 2.135 177.888 175.900 -0.245 0.000 1.109 286 Y CA 0.569 58.708 58.100 0.065 0.000 1.246 286 Y CB -1.232 37.360 38.460 0.219 0.000 1.068 286 Y HN 0.207 nan 8.280 nan 0.000 0.552 287 Y N 1.766 121.734 120.300 -0.553 0.000 2.102 287 Y HA -0.334 4.234 4.550 0.029 0.000 0.280 287 Y C 1.992 177.632 175.900 -0.433 0.000 1.178 287 Y CA 1.889 59.369 58.100 -1.033 0.000 1.146 287 Y CB -0.649 37.261 38.460 -0.917 0.000 0.968 287 Y HN 0.070 nan 8.280 nan 0.000 0.504 288 N N 0.149 118.644 118.700 -0.341 0.000 2.166 288 N HA -0.151 4.606 4.740 0.029 0.000 0.186 288 N C 1.722 177.077 175.510 -0.259 0.000 1.019 288 N CA 1.359 54.202 53.050 -0.345 0.000 0.856 288 N CB -0.216 38.103 38.487 -0.280 0.000 0.993 288 N HN 0.368 nan 8.380 nan 0.000 0.426 289 K N 0.369 120.672 120.400 -0.162 0.000 2.057 289 K HA -0.009 4.328 4.320 0.029 0.000 0.206 289 K C 1.821 178.489 176.600 0.114 0.000 1.050 289 K CA 0.556 56.836 56.287 -0.012 0.000 0.935 289 K CB -0.485 32.103 32.500 0.146 0.000 0.715 289 K HN 0.141 nan 8.250 nan 0.000 0.439 290 F N 1.897 121.771 119.950 -0.126 0.000 2.269 290 F HA -0.105 4.440 4.527 0.029 0.000 0.301 290 F C 2.214 177.838 175.800 -0.294 0.000 1.082 290 F CA 0.902 58.785 58.000 -0.197 0.000 1.360 290 F CB -0.428 38.571 39.000 -0.001 0.000 1.041 290 F HN 0.010 nan 8.300 nan 0.000 0.512 291 K N -0.002 120.292 120.400 -0.178 0.000 2.062 291 K HA -0.134 4.204 4.320 0.029 0.000 0.205 291 K C 1.741 178.242 176.600 -0.165 0.000 1.051 291 K CA 1.366 57.506 56.287 -0.245 0.000 0.941 291 K CB -0.142 32.134 32.500 -0.375 0.000 0.719 291 K HN 0.055 nan 8.250 nan 0.000 0.440 292 D N 0.881 121.193 120.400 -0.147 0.000 2.123 292 D HA -0.160 4.497 4.640 0.029 0.000 0.196 292 D C 1.825 178.053 176.300 -0.120 0.000 0.992 292 D CA 1.118 55.055 54.000 -0.105 0.000 0.833 292 D CB -0.164 40.585 40.800 -0.085 0.000 0.954 292 D HN 0.192 nan 8.370 nan 0.000 0.455 293 I N 1.182 121.620 120.570 -0.220 0.000 2.226 293 I HA -0.255 3.933 4.170 0.029 0.000 0.245 293 I C 2.499 178.437 176.117 -0.299 0.000 1.100 293 I CA 0.996 62.030 61.300 -0.444 0.000 1.374 293 I CB -0.242 37.218 38.000 -0.899 0.000 1.057 293 I HN -0.078 nan 8.210 nan 0.000 0.413 294 A N 0.752 123.457 122.820 -0.191 0.000 1.908 294 A HA -0.262 4.076 4.320 0.029 0.000 0.218 294 A C 2.479 180.085 177.584 0.036 0.000 1.181 294 A CA 2.493 54.516 52.037 -0.022 0.000 0.627 294 A CB -0.852 18.150 19.000 0.002 0.000 0.818 294 A HN 0.541 nan 8.150 nan 0.000 0.445 295 S N -1.998 113.694 115.700 -0.013 0.000 2.470 295 S HA -0.056 4.432 4.470 0.029 0.000 0.225 295 S C 1.736 176.350 174.600 0.022 0.000 1.006 295 S CA 1.461 59.661 58.200 0.001 0.000 0.934 295 S CB -0.719 62.469 63.200 -0.020 0.000 0.778 295 S HN 0.436 nan 8.310 nan 0.000 0.517 296 T N 2.966 117.537 114.554 0.028 0.000 2.777 296 T HA 0.168 4.535 4.350 0.029 0.000 0.266 296 T C 1.638 176.418 174.700 0.132 0.000 1.040 296 T CA 1.299 63.453 62.100 0.090 0.000 1.141 296 T CB -0.462 68.489 68.868 0.139 0.000 0.868 296 T HN 0.316 nan 8.240 nan 0.000 0.444 297 L N 1.183 122.498 121.223 0.152 0.000 2.017 297 L HA -0.126 4.231 4.340 0.029 0.000 0.208 297 L C 2.594 179.519 176.870 0.092 0.000 1.073 297 L CA 1.038 56.005 54.840 0.211 0.000 0.745 297 L CB -0.580 41.700 42.059 0.368 0.000 0.894 297 L HN 0.196 nan 8.230 nan 0.000 0.432 298 N N 0.446 119.170 118.700 0.039 0.000 2.120 298 N HA -0.146 4.612 4.740 0.029 0.000 0.188 298 N C 1.216 176.712 175.510 -0.023 0.000 1.024 298 N CA 1.198 54.221 53.050 -0.044 0.000 0.852 298 N CB -0.162 38.297 38.487 -0.045 0.000 1.003 298 N HN 0.336 nan 8.380 nan 0.000 0.424 299 K N 0.816 121.221 120.400 0.009 0.000 2.665 299 K HA 0.233 4.570 4.320 0.029 0.000 0.214 299 K C -0.187 176.429 176.600 0.028 0.000 1.032 299 K CA -0.161 56.135 56.287 0.014 0.000 1.198 299 K CB 0.231 32.744 32.500 0.021 0.000 0.941 299 K HN 0.072 nan 8.250 nan 0.000 0.491 300 A N 1.248 124.086 122.820 0.030 0.000 2.288 300 A HA 0.306 4.643 4.320 0.029 0.000 0.320 300 A C 0.525 178.124 177.584 0.026 0.000 1.217 300 A CA -0.653 51.410 52.037 0.043 0.000 0.840 300 A CB 0.707 19.748 19.000 0.069 0.000 1.179 300 A HN 0.014 nan 8.150 nan 0.000 0.504 301 K N 0.803 121.220 120.400 0.029 0.000 2.387 301 K HA 0.163 4.500 4.320 0.029 0.000 0.197 301 K C 0.530 177.147 176.600 0.028 0.000 1.127 301 K CA 1.067 57.367 56.287 0.022 0.000 0.950 301 K CB 0.308 32.819 32.500 0.019 0.000 1.017 301 K HN 0.770 nan 8.250 nan 0.000 0.519 302 S N 0.070 115.794 115.700 0.040 0.000 2.667 302 S HA 0.695 5.182 4.470 0.029 0.000 0.292 302 S C -0.644 173.996 174.600 0.066 0.000 1.126 302 S CA -0.859 57.369 58.200 0.047 0.000 0.881 302 S CB 2.152 65.379 63.200 0.044 0.000 1.132 302 S HN 0.120 nan 8.310 nan 0.000 0.492 303 I N 1.677 122.294 120.570 0.078 0.000 2.548 303 I HA 0.477 4.665 4.170 0.029 0.000 0.287 303 I C -1.300 174.902 176.117 0.142 0.000 1.103 303 I CA -1.015 60.359 61.300 0.124 0.000 1.049 303 I CB 1.715 39.770 38.000 0.091 0.000 1.232 303 I HN 0.812 nan 8.210 nan 0.000 0.429 304 V N 4.658 124.678 119.914 0.176 0.000 2.532 304 V HA 1.051 5.189 4.120 0.029 0.000 0.295 304 V C 0.462 176.667 176.094 0.184 0.000 1.041 304 V CA 0.468 62.849 62.300 0.135 0.000 0.926 304 V CB 0.619 32.487 31.823 0.075 0.000 0.992 304 V HN 1.201 nan 8.190 nan 0.000 0.457 309 S N 0.600 116.292 115.700 -0.013 0.000 2.645 309 S HA 0.449 4.937 4.470 0.029 0.000 0.266 309 S C 1.132 175.758 174.600 0.043 0.000 1.258 309 S CA 0.203 58.419 58.200 0.028 0.000 0.990 309 S CB 0.750 63.972 63.200 0.036 0.000 0.967 309 S HN 1.912 nan 8.310 nan 0.000 0.556 310 L N 0.773 122.014 121.223 0.030 0.000 2.046 310 L HA -0.054 4.303 4.340 0.029 0.000 0.208 310 L C 2.673 179.563 176.870 0.033 0.000 1.077 310 L CA 2.036 56.888 54.840 0.020 0.000 0.747 310 L CB -1.283 40.791 42.059 0.025 0.000 0.896 310 L HN 0.948 nan 8.230 nan 0.000 0.432 311 Q N -1.437 118.393 119.800 0.050 0.000 2.230 311 Q HA -0.257 4.100 4.340 0.029 0.000 0.202 311 Q C 2.211 178.256 176.000 0.074 0.000 0.963 311 Q CA 1.703 57.543 55.803 0.062 0.000 0.866 311 Q CB -0.490 28.279 28.738 0.051 0.000 0.931 311 Q HN 0.694 nan 8.270 nan 0.000 0.452 312 Y N 0.209 120.487 120.300 -0.036 0.000 2.163 312 Y HA -0.162 4.406 4.550 0.029 0.000 0.288 312 Y C 2.120 177.941 175.900 -0.132 0.000 1.136 312 Y CA 1.711 59.769 58.100 -0.069 0.000 1.147 312 Y CB -0.154 38.255 38.460 -0.085 0.000 0.987 312 Y HN 0.022 nan 8.280 nan 0.000 0.509 313 M N 0.597 120.094 119.600 -0.171 0.000 2.229 313 M HA -0.182 4.316 4.480 0.029 0.000 0.264 313 M C 1.917 178.059 176.300 -0.262 0.000 1.063 313 M CA 1.563 56.626 55.300 -0.395 0.000 1.114 313 M CB -0.773 31.533 32.600 -0.490 0.000 1.387 313 M HN 0.315 nan 8.290 nan 0.000 0.420 314 K N -0.270 120.106 120.400 -0.040 0.000 2.057 314 K HA -0.159 4.179 4.320 0.029 0.000 0.207 314 K C 1.828 178.501 176.600 0.122 0.000 1.049 314 K CA 1.123 57.526 56.287 0.195 0.000 0.931 314 K CB -0.207 32.459 32.500 0.276 0.000 0.714 314 K HN 0.276 nan 8.250 nan 0.000 0.440 315 N N 0.841 119.510 118.700 -0.051 0.000 2.331 315 N HA -0.092 4.665 4.740 0.029 0.000 0.180 315 N C 1.630 176.943 175.510 -0.329 0.000 1.019 315 N CA 0.574 53.530 53.050 -0.156 0.000 0.881 315 N CB 0.168 38.570 38.487 -0.142 0.000 0.972 315 N HN -0.071 nan 8.380 nan 0.000 0.435 316 V N 0.661 120.250 119.914 -0.541 0.000 2.332 316 V HA -0.217 3.921 4.120 0.029 0.000 0.248 316 V C 1.751 177.511 176.094 -0.558 0.000 1.055 316 V CA 1.489 63.396 62.300 -0.655 0.000 1.038 316 V CB -0.618 30.657 31.823 -0.913 0.000 0.651 316 V HN 0.168 nan 8.190 nan 0.000 0.450 317 F N 0.112 119.999 119.950 -0.105 0.000 2.416 317 F HA 0.041 4.585 4.527 0.029 0.000 0.296 317 F C 2.261 178.046 175.800 -0.024 0.000 1.099 317 F CA 1.110 59.125 58.000 0.024 0.000 1.427 317 F CB -0.631 38.516 39.000 0.246 0.000 1.079 317 F HN 0.052 nan 8.300 nan 0.000 0.536 318 K N 0.804 121.140 120.400 -0.106 0.000 2.044 318 K HA -0.284 4.053 4.320 0.029 0.000 0.210 318 K C 2.108 178.623 176.600 -0.143 0.000 1.049 318 K CA 2.021 58.104 56.287 -0.341 0.000 0.927 318 K CB -0.151 31.961 32.500 -0.647 0.000 0.713 318 K HN 0.177 nan 8.250 nan 0.000 0.443 319 E N 1.006 121.127 120.200 -0.132 0.000 2.072 319 E HA -0.200 4.168 4.350 0.029 0.000 0.191 319 E C 1.922 178.499 176.600 -0.038 0.000 0.985 319 E CA 1.599 57.949 56.400 -0.084 0.000 0.801 319 E CB -0.025 29.607 29.700 -0.113 0.000 0.750 319 E HN 0.312 nan 8.360 nan 0.000 0.452 320 K N -0.867 119.488 120.400 -0.076 0.000 2.002 320 K HA -0.165 4.173 4.320 0.029 0.000 0.209 320 K C 1.008 177.561 176.600 -0.077 0.000 1.048 320 K CA 1.481 57.687 56.287 -0.136 0.000 0.930 320 K CB -0.240 32.030 32.500 -0.382 0.000 0.714 320 K HN 0.226 nan 8.250 nan 0.000 0.438 321 Y N 1.015 121.374 120.300 0.098 0.000 2.495 321 Y HA 0.287 4.855 4.550 0.029 0.000 0.293 321 Y C -0.022 175.956 175.900 0.129 0.000 1.186 321 Y CA -0.074 58.072 58.100 0.078 0.000 1.266 321 Y CB 0.007 38.380 38.460 -0.144 0.000 1.101 321 Y HN 0.042 nan 8.280 nan 0.000 0.517 322 L N 0.121 121.455 121.223 0.185 0.000 3.742 322 L HA -0.300 4.058 4.340 0.029 0.000 0.431 322 L C -0.546 176.404 176.870 0.132 0.000 1.220 322 L CA 0.178 55.102 54.840 0.141 0.000 0.863 322 L CB -1.774 40.381 42.059 0.160 0.000 1.751 322 L HN 0.243 nan 8.230 nan 0.000 0.922 323 L N -0.511 120.748 121.223 0.061 0.000 2.417 323 L HA 0.265 4.622 4.340 0.029 0.000 0.268 323 L C 1.117 177.984 176.870 -0.005 0.000 1.158 323 L CA 0.135 54.982 54.840 0.012 0.000 0.819 323 L CB 1.284 43.260 42.059 -0.139 0.000 1.112 323 L HN 0.095 nan 8.230 nan 0.000 0.458 324 S N 1.462 117.206 115.700 0.074 0.000 2.586 324 S HA 0.245 4.733 4.470 0.029 0.000 0.274 324 S C -0.300 174.417 174.600 0.195 0.000 1.281 324 S CA -0.520 57.744 58.200 0.107 0.000 1.035 324 S CB 1.176 64.444 63.200 0.114 0.000 0.962 324 S HN 0.543 nan 8.310 nan 0.000 0.512 325 E N 1.442 121.769 120.200 0.211 0.000 2.248 325 E HA 0.348 4.715 4.350 0.029 0.000 0.267 325 E C -1.245 175.451 176.600 0.160 0.000 0.877 325 E CA -0.785 55.799 56.400 0.307 0.000 0.759 325 E CB 1.043 30.980 29.700 0.396 0.000 1.182 325 E HN 0.687 nan 8.360 nan 0.000 0.418 326 D N 1.649 122.118 120.400 0.116 0.000 2.564 326 D HA 0.166 4.824 4.640 0.029 0.000 0.273 326 D C 0.695 177.021 176.300 0.045 0.000 1.192 326 D CA -0.328 53.712 54.000 0.067 0.000 1.080 326 D CB 0.390 41.220 40.800 0.049 0.000 1.160 326 D HN 0.297 nan 8.370 nan 0.000 0.607 327 T N -0.655 113.917 114.554 0.031 0.000 2.788 327 T HA -0.101 4.267 4.350 0.029 0.000 0.268 327 T C 1.730 176.433 174.700 0.006 0.000 1.044 327 T CA 1.704 63.816 62.100 0.020 0.000 1.139 327 T CB -0.456 68.422 68.868 0.017 0.000 0.867 327 T HN 0.449 nan 8.240 nan 0.000 0.454 328 S N 0.347 116.046 115.700 -0.003 0.000 2.500 328 S HA 0.168 4.655 4.470 0.029 0.000 0.239 328 S C 1.855 176.426 174.600 -0.048 0.000 0.989 328 S CA 0.679 58.865 58.200 -0.023 0.000 0.951 328 S CB -0.493 62.691 63.200 -0.027 0.000 0.759 328 S HN 0.787 nan 8.310 nan 0.000 0.523 329 G N 1.413 110.188 108.800 -0.041 0.000 2.147 329 G HA2 -0.278 3.700 3.960 0.029 0.000 0.244 329 G HA3 -0.278 3.700 3.960 0.029 0.000 0.244 329 G C -0.083 174.678 174.900 -0.232 0.000 1.005 329 G CA 0.100 45.149 45.100 -0.086 0.000 0.713 329 G HN 0.472 nan 8.290 nan 0.000 0.515 330 K N 0.307 120.625 120.400 -0.136 0.000 2.248 330 K HA 0.537 4.875 4.320 0.029 0.000 0.281 330 K C -0.117 176.484 176.600 0.001 0.000 1.054 330 K CA -0.776 55.415 56.287 -0.161 0.000 0.903 330 K CB 0.178 32.637 32.500 -0.069 0.000 1.077 330 K HN -0.028 nan 8.250 nan 0.000 0.474 331 F N 1.657 121.621 119.950 0.023 0.000 2.399 331 F HA 0.201 4.746 4.527 0.030 0.000 0.342 331 F C 0.996 176.807 175.800 0.018 0.000 1.106 331 F CA -0.565 57.452 58.000 0.029 0.000 1.196 331 F CB 1.079 40.099 39.000 0.035 0.000 1.163 331 F HN 0.428 nan 8.300 nan 0.000 0.547 332 S N 0.244 116.082 115.700 0.229 0.000 2.651 332 S HA 0.787 5.275 4.470 0.029 0.000 0.279 332 S C -1.257 173.413 174.600 0.115 0.000 1.148 332 S CA -1.055 57.219 58.200 0.124 0.000 0.837 332 S CB 1.605 64.861 63.200 0.094 0.000 1.138 332 S HN 0.259 nan 8.310 nan 0.000 0.478 333 V N 1.802 121.767 119.914 0.084 0.000 2.406 333 V HA 0.336 4.474 4.120 0.029 0.000 0.272 333 V C 0.036 176.252 176.094 0.205 0.000 1.043 333 V CA -0.363 62.025 62.300 0.147 0.000 0.915 333 V CB 0.663 32.524 31.823 0.063 0.000 0.988 333 V HN 0.983 nan 8.190 nan 0.000 0.466 334 D N 3.852 124.383 120.400 0.217 0.000 2.345 334 D HA 0.177 4.835 4.640 0.029 0.000 0.247 334 D C 1.072 177.530 176.300 0.264 0.000 1.108 334 D CA -0.093 54.026 54.000 0.199 0.000 0.894 334 D CB 1.052 41.945 40.800 0.155 0.000 1.203 334 D HN 0.451 nan 8.370 nan 0.000 0.430 335 K N 2.467 122.978 120.400 0.185 0.000 2.076 335 K HA 0.011 4.348 4.320 0.029 0.000 0.204 335 K C 1.826 178.504 176.600 0.129 0.000 1.051 335 K CA 0.573 56.927 56.287 0.112 0.000 0.949 335 K CB -0.006 32.469 32.500 -0.042 0.000 0.726 335 K HN 0.519 nan 8.250 nan 0.000 0.443 336 L N 1.172 122.454 121.223 0.099 0.000 2.017 336 L HA -0.193 4.165 4.340 0.029 0.000 0.208 336 L C 2.275 179.210 176.870 0.108 0.000 1.073 336 L CA 1.534 56.423 54.840 0.081 0.000 0.745 336 L CB -0.522 41.570 42.059 0.056 0.000 0.894 336 L HN 0.160 nan 8.230 nan 0.000 0.432 337 K N -0.478 120.007 120.400 0.142 0.000 2.097 337 K HA -0.196 4.142 4.320 0.029 0.000 0.206 337 K C 2.029 178.751 176.600 0.203 0.000 1.049 337 K CA 1.414 57.792 56.287 0.151 0.000 0.933 337 K CB -0.221 32.376 32.500 0.162 0.000 0.717 337 K HN 0.093 nan 8.250 nan 0.000 0.442 338 F N 2.519 122.560 119.950 0.152 0.000 2.084 338 F HA -0.217 4.329 4.527 0.031 0.000 0.296 338 F C 1.638 177.504 175.800 0.109 0.000 1.111 338 F CA 1.640 59.746 58.000 0.177 0.000 1.224 338 F CB -0.170 38.955 39.000 0.209 0.000 0.991 338 F HN -0.021 nan 8.300 nan 0.000 0.471 339 D N 0.631 121.117 120.400 0.145 0.000 2.133 339 D HA -0.225 4.433 4.640 0.029 0.000 0.195 339 D C 2.203 178.473 176.300 -0.050 0.000 0.997 339 D CA 1.393 55.404 54.000 0.020 0.000 0.840 339 D CB -0.463 40.377 40.800 0.067 0.000 0.947 339 D HN 0.338 nan 8.370 nan 0.000 0.452 340 K N 0.193 120.577 120.400 -0.028 0.000 1.991 340 K HA -0.180 4.158 4.320 0.029 0.000 0.212 340 K C 2.163 178.689 176.600 -0.123 0.000 1.049 340 K CA 0.929 57.182 56.287 -0.057 0.000 0.932 340 K CB -0.364 32.126 32.500 -0.018 0.000 0.717 340 K HN 0.054 nan 8.250 nan 0.000 0.441 341 L N 0.661 121.812 121.223 -0.120 0.000 2.017 341 L HA -0.202 4.156 4.340 0.029 0.000 0.208 341 L C 2.294 178.994 176.870 -0.283 0.000 1.073 341 L CA 1.786 56.517 54.840 -0.183 0.000 0.745 341 L CB -0.908 41.102 42.059 -0.081 0.000 0.894 341 L HN 0.293 nan 8.230 nan 0.000 0.432 342 Y N 0.649 120.656 120.300 -0.488 0.000 2.128 342 Y HA -0.350 4.218 4.550 0.031 0.000 0.284 342 Y C 2.757 178.459 175.900 -0.330 0.000 1.154 342 Y CA 2.583 60.372 58.100 -0.518 0.000 1.149 342 Y CB -0.247 37.706 38.460 -0.846 0.000 0.976 342 Y HN 0.298 nan 8.280 nan 0.000 0.505 343 K N -0.718 119.572 120.400 -0.184 0.000 2.147 343 K HA -0.246 4.091 4.320 0.029 0.000 0.205 343 K C 2.038 178.445 176.600 -0.321 0.000 1.049 343 K CA 1.682 57.852 56.287 -0.196 0.000 0.936 343 K CB -0.230 32.205 32.500 -0.108 0.000 0.722 343 K HN 0.331 nan 8.250 nan 0.000 0.446 344 M N 0.658 120.010 119.600 -0.413 0.000 2.156 344 M HA -0.004 4.493 4.480 0.029 0.000 0.264 344 M C 1.632 177.366 176.300 -0.944 0.000 1.067 344 M CA 1.437 56.330 55.300 -0.679 0.000 1.131 344 M CB 0.007 32.219 32.600 -0.647 0.000 1.368 344 M HN 0.157 nan 8.290 nan 0.000 0.416 345 L N -1.316 119.522 121.223 -0.640 0.000 2.156 345 L HA -0.114 4.244 4.340 0.029 0.000 0.208 345 L C 2.196 178.966 176.870 -0.167 0.000 1.095 345 L CA 1.638 56.254 54.840 -0.373 0.000 0.770 345 L CB -0.966 40.939 42.059 -0.257 0.000 0.914 345 L HN 0.471 nan 8.230 nan 0.000 0.439 346 T N -4.976 109.377 114.554 -0.335 0.000 3.034 346 T HA 0.054 4.422 4.350 0.029 0.000 0.248 346 T C 1.578 176.179 174.700 -0.166 0.000 1.040 346 T CA 0.191 62.119 62.100 -0.288 0.000 1.107 346 T CB 0.244 68.751 68.868 -0.602 0.000 0.932 346 T HN 0.229 nan 8.240 nan 0.000 0.474 347 E N -0.027 120.055 120.200 -0.197 0.000 2.330 347 E HA 0.251 4.619 4.350 0.029 0.000 0.200 347 E C 1.638 178.160 176.600 -0.130 0.000 0.922 347 E CA -0.001 56.319 56.400 -0.133 0.000 0.935 347 E CB 0.474 30.101 29.700 -0.120 0.000 0.917 347 E HN 0.332 nan 8.360 nan 0.000 0.491 348 I N 0.292 120.744 120.570 -0.196 0.000 2.927 348 I HA -0.035 4.153 4.170 0.029 0.000 0.268 348 I C 0.351 176.437 176.117 -0.051 0.000 1.153 348 I CA 0.642 61.842 61.300 -0.166 0.000 1.459 348 I CB -0.364 37.482 38.000 -0.257 0.000 1.149 348 I HN -0.001 nan 8.210 nan 0.000 0.443 349 Y N 3.739 123.949 120.300 -0.150 0.000 2.627 349 Y HA 0.358 4.924 4.550 0.026 0.000 0.347 349 Y C 1.025 176.875 175.900 -0.083 0.000 1.099 349 Y CA -1.231 56.790 58.100 -0.131 0.000 1.408 349 Y CB -0.671 37.727 38.460 -0.103 0.000 1.247 349 Y HN 0.102 nan 8.280 nan 0.000 0.506 350 T N -2.244 112.347 114.554 0.061 0.000 2.883 350 T HA 0.297 4.664 4.350 0.029 0.000 0.301 350 T C 0.858 175.605 174.700 0.078 0.000 1.158 350 T CA -0.918 61.191 62.100 0.015 0.000 1.007 350 T CB 2.234 71.064 68.868 -0.063 0.000 1.186 350 T HN 0.478 nan 8.240 nan 0.000 0.499 351 E N 0.511 120.711 120.200 0.000 0.000 2.058 351 E HA -0.248 4.119 4.350 0.029 0.000 0.194 351 E C 1.353 177.890 176.600 -0.105 0.000 0.997 351 E CA 1.985 58.395 56.400 0.016 0.000 0.801 351 E CB -0.222 29.477 29.700 -0.002 0.000 0.746 351 E HN 0.814 nan 8.360 nan 0.000 0.450 352 D N -0.032 120.161 120.400 -0.346 0.000 2.133 352 D HA -0.189 4.468 4.640 0.029 0.000 0.195 352 D C 1.772 177.978 176.300 -0.157 0.000 0.997 352 D CA 1.507 55.298 54.000 -0.349 0.000 0.840 352 D CB -0.104 40.444 40.800 -0.418 0.000 0.947 352 D HN 0.133 nan 8.370 nan 0.000 0.452 353 N N -0.819 117.804 118.700 -0.127 0.000 2.244 353 N HA -0.108 4.649 4.740 0.029 0.000 0.183 353 N C 1.588 177.035 175.510 -0.105 0.000 1.016 353 N CA 0.492 53.477 53.050 -0.107 0.000 0.866 353 N CB -0.381 38.014 38.487 -0.154 0.000 0.980 353 N HN 0.257 nan 8.380 nan 0.000 0.430 354 F N 1.083 120.968 119.950 -0.109 0.000 2.095 354 F HA -0.144 4.399 4.527 0.027 0.000 0.298 354 F C 2.413 178.139 175.800 -0.123 0.000 1.104 354 F CA 0.719 58.578 58.000 -0.236 0.000 1.232 354 F CB -0.828 38.044 39.000 -0.214 0.000 0.987 354 F HN -0.183 nan 8.300 nan 0.000 0.475 355 V N 0.325 120.334 119.914 0.160 0.000 2.282 355 V HA -0.358 3.780 4.120 0.029 0.000 0.249 355 V C 2.266 178.418 176.094 0.097 0.000 1.057 355 V CA 2.057 64.450 62.300 0.153 0.000 1.032 355 V CB -0.744 31.104 31.823 0.042 0.000 0.645 355 V HN 0.322 nan 8.190 nan 0.000 0.447 356 K N -0.853 119.554 120.400 0.011 0.000 2.103 356 K HA -0.183 4.155 4.320 0.029 0.000 0.207 356 K C 2.073 178.605 176.600 -0.113 0.000 1.048 356 K CA 1.812 58.060 56.287 -0.064 0.000 0.930 356 K CB -0.356 32.059 32.500 -0.142 0.000 0.716 356 K HN 0.407 nan 8.250 nan 0.000 0.444 357 F N -0.380 119.455 119.950 -0.193 0.000 2.234 357 F HA -0.046 4.510 4.527 0.048 0.000 0.296 357 F C 1.843 177.582 175.800 -0.100 0.000 1.089 357 F CA 0.895 58.754 58.000 -0.235 0.000 1.343 357 F CB -0.030 38.704 39.000 -0.443 0.000 1.040 357 F HN -0.105 nan 8.300 nan 0.000 0.498 358 F N 0.268 120.351 119.950 0.221 0.000 2.367 358 F HA 0.047 4.587 4.527 0.022 0.000 0.298 358 F C 1.036 176.911 175.800 0.125 0.000 1.094 358 F CA 0.258 58.357 58.000 0.165 0.000 1.409 358 F CB -0.878 38.221 39.000 0.164 0.000 1.064 358 F HN -0.209 nan 8.300 nan 0.000 0.528 359 K N 0.310 120.871 120.400 0.269 0.000 3.244 359 K HA -0.122 4.216 4.320 0.029 0.000 0.270 359 K C -0.563 176.248 176.600 0.352 0.000 1.016 359 K CA 0.451 56.882 56.287 0.241 0.000 0.754 359 K CB -2.009 30.593 32.500 0.171 0.000 1.326 359 K HN 0.210 nan 8.250 nan 0.000 0.465 360 V N -2.636 117.447 119.914 0.281 0.000 3.103 360 V HA 0.713 4.851 4.120 0.029 0.000 0.318 360 V C 0.108 176.098 176.094 -0.174 0.000 1.114 360 V CA -1.415 61.003 62.300 0.196 0.000 1.020 360 V CB 1.826 33.772 31.823 0.205 0.000 1.085 360 V HN 0.172 nan 8.190 nan 0.000 0.446 361 L N 2.369 123.299 121.223 -0.489 0.000 2.357 361 L HA 0.746 5.104 4.340 0.029 0.000 0.273 361 L C -0.346 176.451 176.870 -0.122 0.000 1.080 361 L CA 0.550 55.020 54.840 -0.616 0.000 0.803 361 L CB 1.057 42.566 42.059 -0.917 0.000 1.174 361 L HN 1.124 nan 8.230 nan 0.000 0.443 362 N N 0.497 119.097 118.700 -0.166 0.000 3.043 362 N HA 0.345 5.102 4.740 0.029 0.000 0.243 362 N C -1.580 173.609 175.510 -0.535 0.000 1.347 362 N CA -0.847 51.996 53.050 -0.345 0.000 0.896 362 N CB 1.229 39.640 38.487 -0.126 0.000 1.501 362 N HN 0.626 nan 8.380 nan 0.000 0.504 363 R N 1.463 121.490 120.500 -0.788 0.000 2.640 363 R HA 0.149 4.507 4.340 0.029 0.000 0.270 363 R C -0.092 176.183 176.300 -0.041 0.000 1.024 363 R CA 0.055 55.893 56.100 -0.437 0.000 1.085 363 R CB 0.419 30.498 30.300 -0.368 0.000 0.963 363 R HN 0.477 nan 8.270 nan 0.000 0.426 364 K N 0.965 121.369 120.400 0.007 0.000 2.400 364 K HA 0.037 4.374 4.320 0.029 0.000 0.194 364 K C 0.397 177.122 176.600 0.209 0.000 1.033 364 K CA 0.548 56.910 56.287 0.124 0.000 1.021 364 K CB 0.456 32.997 32.500 0.068 0.000 0.808 364 K HN 0.724 nan 8.250 nan 0.000 0.505 365 T N -1.533 112.999 114.554 -0.036 0.000 2.900 365 T HA 0.220 4.587 4.350 0.029 0.000 0.303 365 T C -0.074 174.115 174.700 -0.852 0.000 1.142 365 T CA -0.705 61.154 62.100 -0.402 0.000 1.007 365 T CB 1.095 69.842 68.868 -0.201 0.000 1.156 365 T HN 0.109 nan 8.240 nan 0.000 0.490 366 Y N 3.138 122.605 120.300 -1.387 0.000 2.352 366 Y HA 0.059 4.624 4.550 0.026 0.000 0.292 366 Y C 1.710 177.311 175.900 -0.498 0.000 1.136 366 Y CA 1.184 58.757 58.100 -0.879 0.000 1.227 366 Y CB 0.050 38.129 38.460 -0.634 0.000 0.991 366 Y HN 0.497 nan 8.280 nan 0.000 0.545 367 L N 1.009 122.004 121.223 -0.380 0.000 2.551 367 L HA -0.185 4.173 4.340 0.029 0.000 0.230 367 L C 0.278 176.820 176.870 -0.547 0.000 1.163 367 L CA 0.970 55.564 54.840 -0.409 0.000 0.826 367 L CB -1.871 40.008 42.059 -0.302 0.000 0.943 367 L HN 0.276 nan 8.230 nan 0.000 0.452 368 N N -0.013 118.406 118.700 -0.469 0.000 2.483 368 N HA -0.013 4.745 4.740 0.029 0.000 0.264 368 N C -0.417 174.849 175.510 -0.408 0.000 1.197 368 N CA 0.095 52.935 53.050 -0.351 0.000 0.927 368 N CB 0.523 38.882 38.487 -0.213 0.000 1.065 368 N HN -0.114 nan 8.380 nan 0.000 0.461 369 F N 1.424 121.308 119.950 -0.111 0.000 2.438 369 F HA 0.110 4.655 4.527 0.030 0.000 0.356 369 F C 1.235 177.003 175.800 -0.053 0.000 1.099 369 F CA -0.373 57.570 58.000 -0.095 0.000 1.185 369 F CB 0.467 39.432 39.000 -0.058 0.000 1.115 369 F HN 0.236 nan 8.300 nan 0.000 0.526 370 D N 3.420 123.885 120.400 0.108 0.000 2.362 370 D HA 0.116 4.774 4.640 0.029 0.000 0.242 370 D C 0.708 177.081 176.300 0.121 0.000 1.132 370 D CA 0.046 54.109 54.000 0.105 0.000 0.907 370 D CB 1.282 42.092 40.800 0.016 0.000 1.195 370 D HN 0.538 nan 8.370 nan 0.000 0.429 371 K N 0.521 120.998 120.400 0.129 0.000 2.253 371 K HA 0.337 4.675 4.320 0.029 0.000 0.225 371 K C 0.443 177.061 176.600 0.029 0.000 1.037 371 K CA -0.109 56.220 56.287 0.070 0.000 0.928 371 K CB 0.063 32.607 32.500 0.072 0.000 1.057 371 K HN 0.380 nan 8.250 nan 0.000 0.462 372 A N 1.534 124.366 122.820 0.020 0.000 2.299 372 A HA 0.576 4.914 4.320 0.029 0.000 0.332 372 A C -0.499 177.019 177.584 -0.111 0.000 1.131 372 A CA -0.592 51.358 52.037 -0.145 0.000 0.844 372 A CB 1.248 20.025 19.000 -0.372 0.000 1.251 372 A HN 0.044 nan 8.150 nan 0.000 0.486 373 V N 0.416 120.157 119.914 -0.289 0.000 2.547 373 V HA 0.621 4.758 4.120 0.029 0.000 0.299 373 V C -0.946 174.848 176.094 -0.501 0.000 1.040 373 V CA -0.216 61.921 62.300 -0.272 0.000 0.913 373 V CB 0.951 32.579 31.823 -0.324 0.000 0.992 373 V HN 0.690 nan 8.190 nan 0.000 0.449 374 F N 1.854 121.746 119.950 -0.097 0.000 2.563 374 F HA 0.642 5.187 4.527 0.031 0.000 0.316 374 F C 0.041 175.796 175.800 -0.075 0.000 1.076 374 F CA -0.981 56.990 58.000 -0.048 0.000 0.921 374 F CB 2.100 41.135 39.000 0.058 0.000 1.209 374 F HN 0.289 nan 8.300 nan 0.000 0.462 375 K N 3.303 123.734 120.400 0.052 0.000 2.172 375 K HA 0.719 5.057 4.320 0.029 0.000 0.276 375 K C -1.051 175.457 176.600 -0.153 0.000 1.013 375 K CA -0.232 55.916 56.287 -0.233 0.000 0.913 375 K CB 0.572 32.938 32.500 -0.223 0.000 1.055 375 K HN 0.604 nan 8.250 nan 0.000 0.461 376 I N -0.308 120.104 120.570 -0.263 0.000 3.074 376 I HA 0.624 4.811 4.170 0.029 0.000 0.310 376 I C -1.119 174.870 176.117 -0.212 0.000 1.153 376 I CA -1.052 60.118 61.300 -0.216 0.000 0.993 376 I CB 2.437 40.366 38.000 -0.117 0.000 1.237 376 I HN 0.447 nan 8.210 nan 0.000 0.443 377 N N 2.695 121.294 118.700 -0.168 0.000 2.607 377 N HA 0.383 5.141 4.740 0.029 0.000 0.271 377 N C -0.134 175.298 175.510 -0.130 0.000 1.142 377 N CA -0.767 52.199 53.050 -0.139 0.000 0.810 377 N CB 1.238 39.660 38.487 -0.107 0.000 1.306 377 N HN 0.879 nan 8.380 nan 0.000 0.536 378 I N 0.266 120.705 120.570 -0.218 0.000 3.428 378 I HA 0.092 4.279 4.170 0.029 0.000 0.286 378 I C 0.498 176.493 176.117 -0.204 0.000 1.287 378 I CA 0.120 61.209 61.300 -0.351 0.000 1.396 378 I CB 0.194 37.662 38.000 -0.887 0.000 1.062 378 I HN 0.065 nan 8.210 nan 0.000 0.471 379 V N 1.875 121.710 119.914 -0.132 0.000 2.295 379 V HA -0.036 4.102 4.120 0.029 0.000 0.246 379 V C -1.292 174.780 176.094 -0.036 0.000 1.049 379 V CA 1.277 63.533 62.300 -0.074 0.000 1.024 379 V CB -1.931 29.859 31.823 -0.054 0.000 0.648 379 V HN 0.407 nan 8.190 nan 0.000 0.447 380 P HA 0.072 nan 4.420 nan 0.000 0.271 380 P C 0.500 177.805 177.300 0.008 0.000 1.216 380 P CA 0.034 63.128 63.100 -0.010 0.000 0.771 380 P CB 0.289 31.982 31.700 -0.011 0.000 0.864 381 K N 2.225 122.626 120.400 0.002 0.000 2.365 381 K HA -0.058 4.279 4.320 0.029 0.000 0.199 381 K C 1.110 177.716 176.600 0.009 0.000 1.045 381 K CA 1.325 57.614 56.287 0.003 0.000 0.962 381 K CB -0.746 31.743 32.500 -0.018 0.000 0.759 381 K HN 0.290 nan 8.250 nan 0.000 0.469 382 V N -1.105 118.816 119.914 0.012 0.000 2.809 382 V HA -0.099 4.039 4.120 0.029 0.000 0.256 382 V C 1.178 177.294 176.094 0.037 0.000 1.080 382 V CA 1.309 63.620 62.300 0.017 0.000 1.102 382 V CB -0.631 31.198 31.823 0.009 0.000 0.705 382 V HN 0.225 nan 8.190 nan 0.000 0.475 383 N N -1.234 117.497 118.700 0.051 0.000 2.432 383 N HA 0.194 4.952 4.740 0.029 0.000 0.174 383 N C -0.278 175.349 175.510 0.194 0.000 1.037 383 N CA 0.645 53.756 53.050 0.101 0.000 0.892 383 N CB 0.461 38.987 38.487 0.065 0.000 1.049 383 N HN 0.729 nan 8.380 nan 0.000 0.442 384 Y N -0.477 119.779 120.300 -0.074 0.000 2.465 384 Y HA 0.274 4.843 4.550 0.032 0.000 0.323 384 Y C -1.176 174.631 175.900 -0.156 0.000 1.191 384 Y CA -1.062 56.923 58.100 -0.192 0.000 1.082 384 Y CB 0.749 38.999 38.460 -0.349 0.000 1.334 384 Y HN -0.058 nan 8.280 nan 0.000 0.449 385 T N 2.174 116.563 114.554 -0.275 0.000 2.930 385 T HA 0.485 4.852 4.350 0.029 0.000 0.290 385 T C 0.883 175.437 174.700 -0.244 0.000 1.052 385 T CA -0.729 61.261 62.100 -0.182 0.000 1.017 385 T CB 1.596 70.369 68.868 -0.158 0.000 1.137 385 T HN 0.632 nan 8.240 nan 0.000 0.511 386 I N -0.174 120.294 120.570 -0.170 0.000 2.226 386 I HA -0.132 4.055 4.170 0.029 0.000 0.245 386 I C 1.815 177.916 176.117 -0.027 0.000 1.100 386 I CA 1.450 62.676 61.300 -0.124 0.000 1.374 386 I CB -0.266 37.634 38.000 -0.166 0.000 1.057 386 I HN 0.631 nan 8.210 nan 0.000 0.413 387 Y N 0.184 120.460 120.300 -0.040 0.000 2.243 387 Y HA -0.107 4.460 4.550 0.029 0.000 0.293 387 Y C 1.998 177.867 175.900 -0.050 0.000 1.124 387 Y CA 0.569 58.661 58.100 -0.013 0.000 1.159 387 Y CB -0.532 37.929 38.460 0.002 0.000 1.008 387 Y HN 0.207 nan 8.280 nan 0.000 0.527 388 D N -1.484 118.926 120.400 0.018 0.000 2.433 388 D HA 0.230 4.888 4.640 0.029 0.000 0.211 388 D C 1.666 177.816 176.300 -0.250 0.000 1.114 388 D CA 0.864 54.832 54.000 -0.053 0.000 0.837 388 D CB 0.675 41.467 40.800 -0.013 0.000 0.984 388 D HN 0.305 nan 8.370 nan 0.000 0.505 389 G N 1.772 110.210 108.800 -0.603 0.000 2.591 389 G HA2 -0.392 3.585 3.960 0.029 0.000 0.298 389 G HA3 -0.392 3.585 3.960 0.029 0.000 0.298 389 G C 0.729 175.007 174.900 -1.037 0.000 1.195 389 G CA 0.365 44.670 45.100 -1.325 0.000 0.989 389 G HN 0.224 nan 8.290 nan 0.000 0.551 390 F N 1.791 121.555 119.950 -0.311 0.000 2.456 390 F HA 0.205 4.746 4.527 0.024 0.000 0.298 390 F C 1.919 177.723 175.800 0.007 0.000 1.104 390 F CA 0.969 58.961 58.000 -0.013 0.000 1.435 390 F CB -0.033 39.087 39.000 0.200 0.000 1.078 390 F HN 0.117 nan 8.300 nan 0.000 0.546 391 N N 1.956 120.747 118.700 0.151 0.000 3.303 391 N HA 0.141 4.899 4.740 0.029 0.000 0.304 391 N C -0.441 175.108 175.510 0.065 0.000 1.302 391 N CA 0.103 53.239 53.050 0.142 0.000 1.213 391 N CB -0.164 38.429 38.487 0.176 0.000 1.481 391 N HN 0.180 nan 8.380 nan 0.000 0.546 392 L N 1.528 122.787 121.223 0.059 0.000 2.462 392 L HA 0.097 4.455 4.340 0.029 0.000 0.272 392 L C 1.503 178.390 176.870 0.028 0.000 1.166 392 L CA -0.324 54.534 54.840 0.029 0.000 0.880 392 L CB 0.272 42.351 42.059 0.032 0.000 1.142 392 L HN 0.257 nan 8.230 nan 0.000 0.473 393 R N 3.456 123.971 120.500 0.026 0.000 2.863 393 R HA 0.057 4.414 4.340 0.029 0.000 0.273 393 R C 0.108 176.419 176.300 0.018 0.000 1.057 393 R CA -0.652 55.461 56.100 0.022 0.000 1.191 393 R CB 0.056 30.374 30.300 0.030 0.000 1.104 393 R HN 0.649 nan 8.270 nan 0.000 0.519 394 N N 0.012 118.719 118.700 0.011 0.000 2.702 394 N HA -0.210 4.548 4.740 0.029 0.000 0.255 394 N C -0.763 174.753 175.510 0.010 0.000 0.983 394 N CA 1.839 54.894 53.050 0.009 0.000 0.768 394 N CB -1.132 37.361 38.487 0.011 0.000 0.918 394 N HN 0.895 nan 8.380 nan 0.000 0.540 395 T N -4.309 110.251 114.554 0.011 0.000 2.731 395 T HA 0.310 4.677 4.350 0.029 0.000 0.300 395 T C 1.051 175.758 174.700 0.011 0.000 1.283 395 T CA -0.417 61.690 62.100 0.013 0.000 1.005 395 T CB 0.869 69.749 68.868 0.020 0.000 1.420 395 T HN 0.043 nan 8.240 nan 0.000 0.503 396 N N 0.127 118.835 118.700 0.014 0.000 2.512 396 N HA -0.056 4.702 4.740 0.029 0.000 0.183 396 N C 1.228 176.751 175.510 0.022 0.000 1.073 396 N CA 0.543 53.600 53.050 0.013 0.000 0.911 396 N CB -0.483 38.011 38.487 0.012 0.000 0.964 396 N HN 0.419 nan 8.380 nan 0.000 0.447 397 L N 1.027 122.271 121.223 0.035 0.000 2.313 397 L HA 0.170 4.528 4.340 0.029 0.000 0.214 397 L C 2.583 179.484 176.870 0.051 0.000 1.119 397 L CA 0.726 55.601 54.840 0.060 0.000 0.809 397 L CB -1.004 41.103 42.059 0.080 0.000 0.933 397 L HN 0.262 nan 8.230 nan 0.000 0.449 398 A N -0.693 122.139 122.820 0.021 0.000 2.121 398 A HA 0.274 4.611 4.320 0.029 0.000 0.218 398 A C 1.319 178.868 177.584 -0.059 0.000 1.154 398 A CA 0.968 53.001 52.037 -0.007 0.000 0.679 398 A CB -0.556 18.439 19.000 -0.008 0.000 0.795 398 A HN 0.279 nan 8.150 nan 0.000 0.458 399 A N -1.201 121.585 122.820 -0.058 0.000 2.324 399 A HA 0.567 4.905 4.320 0.029 0.000 0.330 399 A C 0.431 177.945 177.584 -0.116 0.000 1.165 399 A CA -0.147 51.826 52.037 -0.106 0.000 0.813 399 A CB 0.000 18.963 19.000 -0.062 0.000 1.197 399 A HN 0.548 nan 8.150 nan 0.000 0.484 400 N N -0.024 118.526 118.700 -0.250 0.000 2.741 400 N HA -0.211 4.546 4.740 0.029 0.000 0.250 400 N C -0.701 174.825 175.510 0.027 0.000 1.115 400 N CA 0.728 53.681 53.050 -0.161 0.000 0.724 400 N CB -1.672 36.832 38.487 0.029 0.000 1.090 400 N HN 0.877 nan 8.380 nan 0.000 0.558 401 F N -2.336 117.675 119.950 0.101 0.000 3.090 401 F HA -0.277 4.233 4.527 -0.028 0.000 0.282 401 F C 1.239 177.175 175.800 0.226 0.000 0.923 401 F CA 0.401 58.486 58.000 0.141 0.000 0.977 401 F CB -2.042 36.993 39.000 0.057 0.000 0.954 401 F HN 0.299 nan 8.300 nan 0.000 0.695 402 N N 0.607 119.444 118.700 0.228 0.000 2.289 402 N HA -0.090 4.668 4.740 0.029 0.000 0.184 402 N C 2.143 177.745 175.510 0.153 0.000 1.016 402 N CA 1.318 54.466 53.050 0.163 0.000 0.872 402 N CB -0.359 38.177 38.487 0.082 0.000 0.973 402 N HN 0.640 nan 8.380 nan 0.000 0.433 403 G N 0.107 109.032 108.800 0.208 0.000 2.448 403 G HA2 -0.175 3.802 3.960 0.029 0.000 0.218 403 G HA3 -0.175 3.802 3.960 0.029 0.000 0.218 403 G C 1.277 176.316 174.900 0.232 0.000 1.135 403 G CA 0.196 45.443 45.100 0.245 0.000 0.784 403 G HN 0.370 nan 8.290 nan 0.000 0.543 404 Q N -0.042 119.898 119.800 0.235 0.000 2.360 404 Q HA 0.097 4.455 4.340 0.029 0.000 0.202 404 Q C 0.352 176.239 176.000 -0.187 0.000 0.915 404 Q CA -0.415 55.423 55.803 0.059 0.000 0.943 404 Q CB 0.267 29.176 28.738 0.286 0.000 1.064 404 Q HN 0.227 nan 8.270 nan 0.000 0.511 405 N N 1.601 120.209 118.700 -0.152 0.000 2.420 405 N HA -0.024 4.733 4.740 0.029 0.000 0.262 405 N C 0.606 175.797 175.510 -0.532 0.000 1.144 405 N CA 0.356 53.088 53.050 -0.530 0.000 0.952 405 N CB 1.243 39.518 38.487 -0.353 0.000 1.081 405 N HN 0.139 nan 8.380 nan 0.000 0.480 406 T N 0.162 114.278 114.554 -0.731 0.000 3.148 406 T HA 0.113 4.481 4.350 0.029 0.000 0.253 406 T C 0.944 175.469 174.700 -0.292 0.000 1.134 406 T CA 0.688 62.377 62.100 -0.685 0.000 1.051 406 T CB 0.142 68.451 68.868 -0.932 0.000 0.959 406 T HN 0.508 nan 8.240 nan 0.000 0.525 407 E N 0.344 120.385 120.200 -0.265 0.000 2.206 407 E HA 0.306 4.674 4.350 0.029 0.000 0.195 407 E C 1.885 178.425 176.600 -0.101 0.000 0.935 407 E CA 0.090 56.402 56.400 -0.146 0.000 0.875 407 E CB 0.165 29.776 29.700 -0.149 0.000 0.841 407 E HN 0.411 nan 8.360 nan 0.000 0.477 408 I N 1.431 121.929 120.570 -0.120 0.000 2.163 408 I HA -0.165 4.023 4.170 0.029 0.000 0.240 408 I C 1.430 177.534 176.117 -0.023 0.000 1.081 408 I CA 0.792 62.056 61.300 -0.061 0.000 1.353 408 I CB -0.067 37.902 38.000 -0.051 0.000 1.054 408 I HN 0.014 nan 8.210 nan 0.000 0.407 409 N N 1.674 120.370 118.700 -0.007 0.000 2.802 409 N HA -0.024 4.734 4.740 0.029 0.000 0.288 409 N C 0.839 176.405 175.510 0.093 0.000 1.268 409 N CA -0.068 53.016 53.050 0.056 0.000 1.035 409 N CB -0.652 37.911 38.487 0.126 0.000 1.353 409 N HN 0.359 nan 8.380 nan 0.000 0.522 410 N N 0.096 118.820 118.700 0.040 0.000 2.223 410 N HA -0.226 4.531 4.740 0.029 0.000 0.185 410 N C 1.769 177.303 175.510 0.040 0.000 1.016 410 N CA 1.095 54.178 53.050 0.055 0.000 0.863 410 N CB -0.285 38.213 38.487 0.018 0.000 0.983 410 N HN 0.348 nan 8.380 nan 0.000 0.429 411 M N 0.103 119.703 119.600 -0.001 0.000 2.146 411 M HA -0.192 4.305 4.480 0.029 0.000 0.256 411 M C 0.641 176.873 176.300 -0.114 0.000 1.075 411 M CA 1.756 57.033 55.300 -0.038 0.000 1.082 411 M CB -0.196 32.386 32.600 -0.030 0.000 1.355 411 M HN 0.230 nan 8.290 nan 0.000 0.402 412 N N -0.652 117.909 118.700 -0.232 0.000 2.336 412 N HA 0.132 4.890 4.740 0.029 0.000 0.189 412 N C -1.082 173.793 175.510 -1.057 0.000 1.113 412 N CA 0.363 53.057 53.050 -0.593 0.000 0.858 412 N CB 0.416 38.474 38.487 -0.715 0.000 0.970 412 N HN 0.229 nan 8.380 nan 0.000 0.471 413 F N -0.211 119.635 119.950 -0.173 0.000 2.617 413 F HA 0.272 4.816 4.527 0.029 0.000 0.325 413 F C -0.159 175.678 175.800 0.062 0.000 1.179 413 F CA -0.812 57.091 58.000 -0.162 0.000 0.965 413 F CB 1.581 40.256 39.000 -0.541 0.000 1.232 413 F HN -0.382 nan 8.300 nan 0.000 0.461 414 T N 2.610 117.327 114.554 0.272 0.000 2.758 414 T HA 0.309 4.677 4.350 0.029 0.000 0.285 414 T C -0.347 174.477 174.700 0.206 0.000 0.981 414 T CA -0.823 61.398 62.100 0.202 0.000 0.965 414 T CB 1.277 70.181 68.868 0.059 0.000 0.927 414 T HN 0.437 nan 8.240 nan 0.000 0.448 415 K N 2.952 123.393 120.400 0.069 0.000 2.249 415 K HA 0.442 4.779 4.320 0.029 0.000 0.280 415 K C -0.058 176.411 176.600 -0.219 0.000 1.033 415 K CA -0.345 55.767 56.287 -0.292 0.000 0.946 415 K CB 0.429 32.745 32.500 -0.307 0.000 1.005 415 K HN 0.437 nan 8.250 nan 0.000 0.469 416 L N 2.662 123.692 121.223 -0.322 0.000 2.614 416 L HA 0.344 4.702 4.340 0.029 0.000 0.185 416 L C 0.624 177.372 176.870 -0.203 0.000 1.098 416 L CA 0.429 55.125 54.840 -0.240 0.000 0.852 416 L CB -0.507 41.331 42.059 -0.368 0.000 1.213 416 L HN 0.546 nan 8.230 nan 0.000 0.491 417 K N 0.544 120.772 120.400 -0.286 0.000 2.306 417 K HA 0.719 5.057 4.320 0.029 0.000 0.236 417 K C 0.244 176.749 176.600 -0.159 0.000 1.013 417 K CA -0.065 56.143 56.287 -0.131 0.000 0.857 417 K CB -0.605 31.890 32.500 -0.008 0.000 1.214 417 K HN 0.370 nan 8.250 nan 0.000 0.449 418 N N 0.000 118.649 118.700 -0.085 0.000 1.763 418 N HA 0.000 4.758 4.740 0.029 0.000 0.220 418 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 418 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 418 N HN 0.000 nan 8.380 nan 0.000 0.667