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 1tl1_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI XXXXXXKWRK LVDFRELNKR TQDFWEVQLG IPHPAGLKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNETPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY MDDLYVGSDL EIGQHRTKIE DATA SEQUENCE ELRQHLLRWG LTTPDKKHQK EPPFLWMGYE LHPDKWTVQP IVLPEKDSWT DATA SEQUENCE VNDIQKLVGK LNWASQIYPG IKVRQLXKLL RGTKALTEVI PLTEEAELEL DATA SEQUENCE AENREILKEP VHGVYYDPSK DLIAEIQKQG QGQWTYQIYQ EPFKNLKTGK DATA SEQUENCE YARMRGAHTN DVKQLTEAVQ KITTESIVIW GKTPKFKLPI QKETWETWWT DATA SEQUENCE EYWQATWIPE WEFVNTPPLV KLWYQLEKEP IVGAETFYVD XXXXXXXXXX DATA SEQUENCE XAGYVTNRGR QKVVTLTDTT NQKTELQAIY LALQDSGLEV NIVTDSQYAL DATA SEQUENCE GIIQAQPDQS ESELVNQIIE QLIKKEKVYL AWVP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.493 177.300 0.322 0.000 1.155 4 P CA 0.000 63.221 63.100 0.202 0.000 0.800 4 P CB 0.000 31.787 31.700 0.144 0.000 0.726 5 I N 0.949 121.740 120.570 0.368 0.000 2.519 5 I HA 0.248 4.426 4.170 0.014 0.000 0.287 5 I C 0.910 177.139 176.117 0.186 0.000 1.047 5 I CA -0.040 61.455 61.300 0.325 0.000 1.381 5 I CB 0.812 38.913 38.000 0.169 0.000 1.417 5 I HN 0.529 nan 8.210 nan 0.000 0.540 6 E N 4.403 124.699 120.200 0.160 0.000 2.458 6 E HA -0.050 4.309 4.350 0.014 0.000 0.264 6 E C -0.733 175.914 176.600 0.079 0.000 1.097 6 E CA 0.362 56.825 56.400 0.105 0.000 0.973 6 E CB 0.510 30.262 29.700 0.088 0.000 0.963 6 E HN 0.638 nan 8.360 nan 0.000 0.451 7 T N 2.927 117.522 114.554 0.069 0.000 2.875 7 T HA 0.344 4.702 4.350 0.014 0.000 0.284 7 T C -0.978 173.753 174.700 0.051 0.000 0.995 7 T CA -0.733 61.403 62.100 0.061 0.000 1.060 7 T CB 0.778 69.686 68.868 0.067 0.000 0.967 7 T HN 0.325 nan 8.240 nan 0.000 0.476 8 V N 8.234 128.177 119.914 0.047 0.000 2.408 8 V HA 0.287 4.415 4.120 0.014 0.000 0.267 8 V C -1.753 174.382 176.094 0.069 0.000 1.047 8 V CA -1.663 60.666 62.300 0.049 0.000 0.937 8 V CB 0.803 32.648 31.823 0.037 0.000 0.999 8 V HN 0.731 nan 8.190 nan 0.000 0.472 9 P HA 0.221 nan 4.420 nan 0.000 0.276 9 P C -0.566 176.774 177.300 0.067 0.000 1.264 9 P CA 0.147 63.289 63.100 0.072 0.000 0.769 9 P CB 1.256 32.991 31.700 0.060 0.000 0.840 10 V N 4.844 124.785 119.914 0.045 0.000 2.966 10 V HA 0.529 4.658 4.120 0.014 0.000 0.317 10 V C 0.474 176.562 176.094 -0.009 0.000 1.070 10 V CA -0.447 61.820 62.300 -0.055 0.000 1.008 10 V CB 1.638 33.242 31.823 -0.365 0.000 1.070 10 V HN 0.510 nan 8.190 nan 0.000 0.457 11 K N 1.303 121.675 120.400 -0.046 0.000 2.556 11 K HA 0.635 4.964 4.320 0.014 0.000 0.274 11 K C -1.605 175.027 176.600 0.054 0.000 0.966 11 K CA -0.782 55.554 56.287 0.082 0.000 0.865 11 K CB 2.164 34.680 32.500 0.027 0.000 1.444 11 K HN 0.422 nan 8.250 nan 0.000 0.433 12 L N 1.602 122.848 121.223 0.039 0.000 2.439 12 L HA 0.361 4.709 4.340 0.014 0.000 0.261 12 L C 0.344 177.186 176.870 -0.047 0.000 1.153 12 L CA -0.672 54.151 54.840 -0.029 0.000 0.808 12 L CB 0.276 42.214 42.059 -0.201 0.000 1.126 12 L HN 0.374 nan 8.230 nan 0.000 0.460 13 K N 1.776 122.147 120.400 -0.047 0.000 2.494 13 K HA 0.059 4.387 4.320 0.014 0.000 0.273 13 K C -2.140 174.441 176.600 -0.031 0.000 0.970 13 K CA -1.159 55.098 56.287 -0.050 0.000 0.963 13 K CB -0.140 32.337 32.500 -0.037 0.000 0.913 13 K HN 0.389 nan 8.250 nan 0.000 0.502 14 P HA -0.137 nan 4.420 nan 0.000 0.262 14 P C 0.684 177.985 177.300 0.001 0.000 1.182 14 P CA 0.883 63.977 63.100 -0.010 0.000 0.761 14 P CB 0.769 32.462 31.700 -0.012 0.000 0.795 15 G N 3.050 111.857 108.800 0.012 0.000 2.708 15 G HA2 -0.316 3.653 3.960 0.014 0.000 0.229 15 G HA3 -0.316 3.653 3.960 0.014 0.000 0.229 15 G C 0.440 175.358 174.900 0.030 0.000 1.236 15 G CA 0.356 45.469 45.100 0.022 0.000 0.749 15 G HN 0.523 nan 8.290 nan 0.000 0.515 16 M N 1.241 120.853 119.600 0.021 0.000 2.243 16 M HA 0.408 4.897 4.480 0.014 0.000 0.309 16 M C 0.253 176.573 176.300 0.034 0.000 1.050 16 M CA 0.895 56.212 55.300 0.028 0.000 1.139 16 M CB 0.249 32.859 32.600 0.016 0.000 1.457 16 M HN 0.463 nan 8.290 nan 0.000 0.440 17 D N -0.008 120.435 120.400 0.072 0.000 2.527 17 D HA 0.501 5.150 4.640 0.014 0.000 0.233 17 D C -0.108 176.283 176.300 0.152 0.000 1.063 17 D CA -0.229 53.856 54.000 0.142 0.000 0.880 17 D CB 1.401 42.339 40.800 0.230 0.000 1.457 17 D HN 0.662 nan 8.370 nan 0.000 0.475 18 G N 1.343 110.244 108.800 0.168 0.000 2.905 18 G HA2 0.117 4.085 3.960 0.014 0.000 0.233 18 G HA3 0.117 4.085 3.960 0.014 0.000 0.233 18 G C -2.015 173.088 174.900 0.338 0.000 1.243 18 G CA -0.785 44.339 45.100 0.040 0.000 0.856 18 G HN 0.514 nan 8.290 nan 0.000 0.594 19 P HA 0.225 nan 4.420 nan 0.000 0.277 19 P C -0.630 176.859 177.300 0.316 0.000 1.354 19 P CA -0.148 63.112 63.100 0.267 0.000 0.891 19 P CB 0.853 32.690 31.700 0.229 0.000 1.058 20 K N 3.127 123.678 120.400 0.251 0.000 2.805 20 K HA 0.302 4.631 4.320 0.014 0.000 0.227 20 K C -0.576 176.090 176.600 0.110 0.000 1.207 20 K CA -0.383 55.999 56.287 0.159 0.000 1.153 20 K CB 0.067 32.622 32.500 0.092 0.000 1.688 20 K HN 0.213 nan 8.250 nan 0.000 0.467 21 V N 2.088 122.069 119.914 0.111 0.000 2.472 21 V HA 0.226 4.355 4.120 0.014 0.000 0.290 21 V C 0.156 176.283 176.094 0.055 0.000 1.037 21 V CA -1.006 61.348 62.300 0.091 0.000 0.908 21 V CB 1.553 33.439 31.823 0.106 0.000 0.985 21 V HN 0.380 nan 8.190 nan 0.000 0.454 22 K N 3.292 123.731 120.400 0.065 0.000 2.412 22 K HA 0.094 4.423 4.320 0.014 0.000 0.281 22 K C -0.052 176.547 176.600 -0.001 0.000 1.027 22 K CA -0.303 56.013 56.287 0.049 0.000 0.989 22 K CB 0.643 33.194 32.500 0.084 0.000 0.935 22 K HN 0.705 nan 8.250 nan 0.000 0.475 23 Q N 6.084 125.849 119.800 -0.057 0.000 2.307 23 Q HA 0.061 4.409 4.340 0.014 0.000 0.259 23 Q C -0.835 175.151 176.000 -0.023 0.000 0.998 23 Q CA -0.286 55.410 55.803 -0.178 0.000 0.923 23 Q CB 0.335 28.997 28.738 -0.127 0.000 1.196 23 Q HN 0.325 nan 8.270 nan 0.000 0.416 24 W N 4.578 125.884 121.300 0.010 0.000 2.226 24 W HA 0.133 4.802 4.660 0.014 0.000 0.352 24 W C -2.004 174.519 176.519 0.006 0.000 1.277 24 W CA -1.918 55.425 57.345 -0.003 0.000 1.305 24 W CB -1.112 28.332 29.460 -0.026 0.000 1.193 24 W HN 0.548 nan 8.180 nan 0.000 0.596 25 P HA 0.140 nan 4.420 nan 0.000 0.269 25 P C -0.445 176.939 177.300 0.140 0.000 1.217 25 P CA 0.194 63.372 63.100 0.130 0.000 0.783 25 P CB 0.444 32.203 31.700 0.097 0.000 0.898 26 L N 0.857 122.129 121.223 0.082 0.000 2.439 26 L HA 0.297 4.646 4.340 0.014 0.000 0.270 26 L C 0.430 177.317 176.870 0.027 0.000 0.972 26 L CA -0.747 54.132 54.840 0.065 0.000 0.836 26 L CB 2.035 44.112 42.059 0.030 0.000 1.255 26 L HN 0.275 nan 8.230 nan 0.000 0.404 27 T N 1.461 116.032 114.554 0.029 0.000 2.905 27 T HA -0.036 4.322 4.350 0.014 0.000 0.299 27 T C 1.331 176.018 174.700 -0.021 0.000 1.024 27 T CA -0.114 61.995 62.100 0.016 0.000 1.151 27 T CB 0.479 69.369 68.868 0.036 0.000 0.987 27 T HN 0.618 nan 8.240 nan 0.000 0.535 28 E N 3.344 123.539 120.200 -0.008 0.000 2.284 28 E HA -0.199 4.159 4.350 0.014 0.000 0.200 28 E C 1.709 178.285 176.600 -0.039 0.000 1.008 28 E CA 1.265 57.654 56.400 -0.019 0.000 0.829 28 E CB -0.089 29.610 29.700 -0.002 0.000 0.744 28 E HN 0.923 nan 8.360 nan 0.000 0.491 29 E N 0.965 121.148 120.200 -0.029 0.000 2.216 29 E HA -0.108 4.250 4.350 0.014 0.000 0.192 29 E C 1.623 178.097 176.600 -0.209 0.000 0.988 29 E CA 0.582 56.964 56.400 -0.030 0.000 0.834 29 E CB 0.211 29.959 29.700 0.080 0.000 0.772 29 E HN 0.153 nan 8.360 nan 0.000 0.479 30 K N 0.202 120.436 120.400 -0.276 0.000 2.128 30 K HA 0.084 4.413 4.320 0.014 0.000 0.202 30 K C 2.224 178.613 176.600 -0.351 0.000 1.050 30 K CA 0.469 56.434 56.287 -0.536 0.000 0.966 30 K CB 0.111 32.375 32.500 -0.393 0.000 0.759 30 K HN 0.137 nan 8.250 nan 0.000 0.454 31 I N 1.647 122.106 120.570 -0.185 0.000 2.264 31 I HA -0.333 3.845 4.170 0.014 0.000 0.248 31 I C 1.815 177.863 176.117 -0.116 0.000 1.111 31 I CA 1.538 62.767 61.300 -0.119 0.000 1.382 31 I CB -0.166 37.796 38.000 -0.063 0.000 1.060 31 I HN 0.134 nan 8.210 nan 0.000 0.418 32 K N 0.654 120.984 120.400 -0.118 0.000 2.217 32 K HA -0.012 4.317 4.320 0.014 0.000 0.202 32 K C 2.086 178.623 176.600 -0.104 0.000 1.051 32 K CA 1.171 57.409 56.287 -0.082 0.000 0.952 32 K CB -0.120 32.351 32.500 -0.048 0.000 0.736 32 K HN 0.289 nan 8.250 nan 0.000 0.453 33 A N 0.770 123.463 122.820 -0.212 0.000 2.021 33 A HA 0.048 4.376 4.320 0.014 0.000 0.216 33 A C 1.948 179.431 177.584 -0.168 0.000 1.163 33 A CA 0.641 52.545 52.037 -0.223 0.000 0.676 33 A CB -0.244 18.410 19.000 -0.577 0.000 0.818 33 A HN 0.105 nan 8.150 nan 0.000 0.453 34 L N -0.618 120.493 121.223 -0.187 0.000 2.068 34 L HA -0.093 4.255 4.340 0.014 0.000 0.204 34 L C 2.429 179.248 176.870 -0.085 0.000 1.076 34 L CA 0.799 55.560 54.840 -0.131 0.000 0.753 34 L CB -0.478 41.505 42.059 -0.127 0.000 0.910 34 L HN 0.211 nan 8.230 nan 0.000 0.439 35 V N -0.097 119.779 119.914 -0.063 0.000 2.469 35 V HA -0.314 3.814 4.120 0.014 0.000 0.251 35 V C 2.403 178.492 176.094 -0.009 0.000 1.064 35 V CA 1.787 64.075 62.300 -0.020 0.000 1.066 35 V CB -0.521 31.299 31.823 -0.005 0.000 0.667 35 V HN 0.469 nan 8.190 nan 0.000 0.461 36 E N 0.004 120.193 120.200 -0.018 0.000 2.017 36 E HA -0.195 4.164 4.350 0.014 0.000 0.193 36 E C 2.217 178.818 176.600 0.002 0.000 0.997 36 E CA 1.724 58.125 56.400 0.001 0.000 0.804 36 E CB -0.140 29.566 29.700 0.009 0.000 0.757 36 E HN 0.585 nan 8.360 nan 0.000 0.448 37 I N 0.532 121.094 120.570 -0.013 0.000 2.113 37 I HA -0.364 3.815 4.170 0.014 0.000 0.238 37 I C 2.716 178.816 176.117 -0.029 0.000 1.070 37 I CA 0.835 62.128 61.300 -0.011 0.000 1.332 37 I CB -0.435 37.553 38.000 -0.019 0.000 1.044 37 I HN 0.316 nan 8.210 nan 0.000 0.402 38 C N 0.268 119.516 119.300 -0.087 0.000 2.413 38 C HA -0.212 4.256 4.460 0.014 0.000 0.278 38 C C 3.023 177.983 174.990 -0.050 0.000 1.224 38 C CA 1.721 60.625 59.018 -0.190 0.000 1.732 38 C CB -1.204 26.234 27.740 -0.504 0.000 2.050 38 C HN 0.514 nan 8.230 nan 0.000 0.463 39 T N 0.326 114.900 114.554 0.034 0.000 2.684 39 T HA -0.281 4.078 4.350 0.014 0.000 0.267 39 T C 1.666 176.409 174.700 0.072 0.000 1.032 39 T CA 2.353 64.512 62.100 0.098 0.000 1.155 39 T CB -0.415 68.494 68.868 0.069 0.000 0.857 39 T HN 0.674 nan 8.240 nan 0.000 0.457 40 E N 0.949 121.176 120.200 0.045 0.000 2.051 40 E HA -0.090 4.269 4.350 0.014 0.000 0.192 40 E C 2.179 178.814 176.600 0.058 0.000 0.991 40 E CA 1.510 57.937 56.400 0.045 0.000 0.799 40 E CB -0.485 29.236 29.700 0.035 0.000 0.748 40 E HN 0.525 nan 8.360 nan 0.000 0.449 41 M N 0.070 119.703 119.600 0.056 0.000 2.106 41 M HA -0.191 4.298 4.480 0.014 0.000 0.259 41 M C 2.453 178.808 176.300 0.092 0.000 1.068 41 M CA 2.182 57.529 55.300 0.078 0.000 1.100 41 M CB -0.590 32.042 32.600 0.054 0.000 1.351 41 M HN 0.248 nan 8.290 nan 0.000 0.404 42 E N 1.136 121.403 120.200 0.110 0.000 2.051 42 E HA -0.234 4.124 4.350 0.014 0.000 0.192 42 E C 2.016 178.667 176.600 0.085 0.000 0.991 42 E CA 1.430 57.908 56.400 0.130 0.000 0.799 42 E CB -0.057 29.758 29.700 0.192 0.000 0.748 42 E HN 0.395 nan 8.360 nan 0.000 0.449 43 K N 0.330 120.774 120.400 0.073 0.000 2.281 43 K HA -0.194 4.135 4.320 0.014 0.000 0.203 43 K C 1.288 177.920 176.600 0.054 0.000 1.046 43 K CA 1.696 58.015 56.287 0.054 0.000 0.938 43 K CB 0.052 32.579 32.500 0.046 0.000 0.737 43 K HN 0.221 nan 8.250 nan 0.000 0.458 44 E N -1.484 118.755 120.200 0.066 0.000 2.472 44 E HA 0.077 4.436 4.350 0.014 0.000 0.196 44 E C 0.859 177.507 176.600 0.080 0.000 1.033 44 E CA 0.366 56.808 56.400 0.071 0.000 0.886 44 E CB 0.712 30.460 29.700 0.080 0.000 0.944 44 E HN 0.579 nan 8.360 nan 0.000 0.492 45 G N 1.876 110.724 108.800 0.081 0.000 2.234 45 G HA2 -0.347 3.621 3.960 0.014 0.000 0.235 45 G HA3 -0.347 3.621 3.960 0.014 0.000 0.235 45 G C 1.039 175.999 174.900 0.101 0.000 0.997 45 G CA 0.437 45.586 45.100 0.081 0.000 0.623 45 G HN 0.204 nan 8.290 nan 0.000 0.514 46 K N 0.284 120.758 120.400 0.124 0.000 2.103 46 K HA 0.118 4.447 4.320 0.014 0.000 0.207 46 K C 1.481 178.165 176.600 0.140 0.000 1.048 46 K CA 1.592 57.974 56.287 0.160 0.000 0.930 46 K CB -0.117 32.505 32.500 0.203 0.000 0.716 46 K HN 0.790 nan 8.250 nan 0.000 0.444 47 I N -3.575 117.053 120.570 0.096 0.000 3.042 47 I HA 0.422 4.601 4.170 0.014 0.000 0.310 47 I C -0.952 175.241 176.117 0.126 0.000 1.117 47 I CA -1.087 60.264 61.300 0.085 0.000 1.003 47 I CB 2.534 40.576 38.000 0.069 0.000 1.228 47 I HN -0.338 nan 8.210 nan 0.000 0.443 48 S N 1.669 117.427 115.700 0.097 0.000 2.668 48 S HA 0.345 4.824 4.470 0.014 0.000 0.277 48 S C -0.775 173.730 174.600 -0.159 0.000 1.170 48 S CA -0.822 57.375 58.200 -0.006 0.000 0.994 48 S CB 1.658 64.849 63.200 -0.015 0.000 1.051 48 S HN 0.506 nan 8.310 nan 0.000 0.484 49 K N 2.714 122.910 120.400 -0.341 0.000 2.524 49 K HA 0.173 4.501 4.320 0.014 0.000 0.279 49 K C 0.183 176.596 176.600 -0.312 0.000 0.993 49 K CA 0.538 56.491 56.287 -0.556 0.000 1.030 49 K CB 0.020 32.221 32.500 -0.498 0.000 0.891 49 K HN 0.643 nan 8.250 nan 0.000 0.488 50 I N -1.862 118.526 120.570 -0.303 0.000 3.322 50 I HA 0.711 4.890 4.170 0.014 0.000 0.313 50 I C 0.074 176.088 176.117 -0.173 0.000 1.129 50 I CA -1.069 60.119 61.300 -0.188 0.000 0.963 50 I CB 2.138 40.054 38.000 -0.140 0.000 1.273 50 I HN 0.527 nan 8.210 nan 0.000 0.473 51 G N 0.325 109.051 108.800 -0.125 0.000 3.016 51 G HA2 0.577 4.546 3.960 0.014 0.000 0.270 51 G HA3 0.577 4.546 3.960 0.014 0.000 0.270 51 G C -2.303 172.541 174.900 -0.092 0.000 1.352 51 G CA -1.436 43.598 45.100 -0.109 0.000 1.060 51 G HN 0.483 nan 8.290 nan 0.000 0.538 52 P HA -0.159 nan 4.420 nan 0.000 0.217 52 P C 1.535 178.789 177.300 -0.076 0.000 1.148 52 P CA 1.528 64.583 63.100 -0.075 0.000 0.834 52 P CB 0.297 31.958 31.700 -0.065 0.000 0.783 53 E N 0.549 120.706 120.200 -0.071 0.000 2.068 53 E HA -0.236 4.123 4.350 0.014 0.000 0.207 53 E C 0.891 177.442 176.600 -0.081 0.000 1.032 53 E CA 1.359 57.719 56.400 -0.067 0.000 0.839 53 E CB -1.239 28.427 29.700 -0.057 0.000 0.758 53 E HN 0.084 nan 8.360 nan 0.000 0.457 54 N N 0.818 119.475 118.700 -0.073 0.000 2.406 54 N HA 0.005 4.754 4.740 0.014 0.000 0.265 54 N C -1.810 173.630 175.510 -0.118 0.000 1.203 54 N CA -0.869 52.144 53.050 -0.062 0.000 0.945 54 N CB 1.052 39.536 38.487 -0.005 0.000 1.165 54 N HN 0.188 nan 8.380 nan 0.000 0.485 55 P HA -0.068 nan 4.420 nan 0.000 0.222 55 P C -0.127 177.019 177.300 -0.256 0.000 1.153 55 P CA 0.679 63.591 63.100 -0.314 0.000 0.798 55 P CB 0.097 31.529 31.700 -0.447 0.000 0.796 56 Y N 1.169 121.463 120.300 -0.010 0.000 2.550 56 Y HA 0.280 4.839 4.550 0.014 0.000 0.343 56 Y C 1.158 177.076 175.900 0.030 0.000 1.245 56 Y CA 0.305 58.421 58.100 0.027 0.000 1.462 56 Y CB -0.210 38.272 38.460 0.038 0.000 1.340 56 Y HN -0.011 nan 8.280 nan 0.000 0.604 57 N N -0.704 118.130 118.700 0.223 0.000 2.555 57 N HA 0.412 5.161 4.740 0.014 0.000 0.265 57 N C -1.949 173.644 175.510 0.139 0.000 1.135 57 N CA -0.547 52.591 53.050 0.148 0.000 0.925 57 N CB 1.708 40.236 38.487 0.069 0.000 1.662 57 N HN 0.523 nan 8.380 nan 0.000 0.489 58 T N 3.346 117.970 114.554 0.118 0.000 2.965 58 T HA 0.431 4.789 4.350 0.014 0.000 0.306 58 T C -2.788 171.835 174.700 -0.128 0.000 0.991 58 T CA -0.803 61.314 62.100 0.029 0.000 1.001 58 T CB 1.657 70.570 68.868 0.075 0.000 0.984 58 T HN 0.350 nan 8.240 nan 0.000 0.446 59 P HA 0.002 nan 4.420 nan 0.000 0.257 59 P C -0.814 176.166 177.300 -0.532 0.000 1.144 59 P CA 0.314 63.058 63.100 -0.593 0.000 0.761 59 P CB 0.267 31.490 31.700 -0.796 0.000 0.734 60 V N 5.317 124.953 119.914 -0.464 0.000 2.769 60 V HA 0.755 4.883 4.120 0.014 0.000 0.312 60 V C -0.017 176.051 176.094 -0.042 0.000 1.061 60 V CA -0.454 61.720 62.300 -0.211 0.000 0.931 60 V CB 1.518 33.247 31.823 -0.157 0.000 1.010 60 V HN 0.493 nan 8.190 nan 0.000 0.433 61 F N 0.684 120.532 119.950 -0.170 0.000 2.686 61 F HA 0.956 5.491 4.527 0.014 0.000 0.311 61 F C -0.344 175.476 175.800 0.033 0.000 1.128 61 F CA -1.277 56.731 58.000 0.015 0.000 0.946 61 F CB 1.547 40.749 39.000 0.336 0.000 1.336 61 F HN 0.628 nan 8.300 nan 0.000 0.457 62 A N 2.012 124.856 122.820 0.040 0.000 2.312 62 A HA 0.834 5.163 4.320 0.014 0.000 0.326 62 A C -1.086 176.648 177.584 0.250 0.000 1.172 62 A CA -0.528 51.492 52.037 -0.029 0.000 0.821 62 A CB 0.806 19.599 19.000 -0.345 0.000 1.166 62 A HN 0.614 nan 8.150 nan 0.000 0.493 71 W N 1.641 122.933 121.300 -0.012 0.000 2.739 71 W HA 0.601 5.270 4.660 0.014 0.000 0.331 71 W C -0.274 176.226 176.519 -0.032 0.000 1.049 71 W CA -0.666 56.668 57.345 -0.018 0.000 1.234 71 W CB 1.921 31.375 29.460 -0.011 0.000 1.404 71 W HN 0.313 nan 8.180 nan 0.000 0.477 72 R N 3.330 124.006 120.500 0.294 0.000 2.803 72 R HA 0.476 4.825 4.340 0.014 0.000 0.276 72 R C -0.956 175.371 176.300 0.045 0.000 0.978 72 R CA -0.892 55.278 56.100 0.116 0.000 0.939 72 R CB 2.049 32.379 30.300 0.050 0.000 1.179 72 R HN 0.538 nan 8.270 nan 0.000 0.472 73 K N 2.787 123.175 120.400 -0.020 0.000 2.143 73 K HA 0.328 4.656 4.320 0.014 0.000 0.272 73 K C -1.408 175.093 176.600 -0.165 0.000 1.001 73 K CA -0.635 55.588 56.287 -0.106 0.000 0.915 73 K CB 0.832 33.283 32.500 -0.081 0.000 1.047 73 K HN 0.269 nan 8.250 nan 0.000 0.458 74 L N 5.089 126.114 121.223 -0.330 0.000 2.555 74 L HA 0.305 4.653 4.340 0.014 0.000 0.264 74 L C -1.656 174.989 176.870 -0.375 0.000 0.972 74 L CA -0.560 54.048 54.840 -0.386 0.000 0.876 74 L CB 1.489 43.178 42.059 -0.616 0.000 1.216 74 L HN 0.352 nan 8.230 nan 0.000 0.415 75 V N 3.224 122.983 119.914 -0.257 0.000 2.509 75 V HA 0.359 4.487 4.120 0.014 0.000 0.284 75 V C -0.160 175.723 176.094 -0.352 0.000 1.047 75 V CA -0.555 61.499 62.300 -0.411 0.000 0.952 75 V CB 1.593 32.950 31.823 -0.777 0.000 0.988 75 V HN 0.733 nan 8.190 nan 0.000 0.469 76 D N 2.789 123.051 120.400 -0.230 0.000 2.380 76 D HA 0.329 4.977 4.640 0.014 0.000 0.230 76 D C 0.121 176.323 176.300 -0.165 0.000 1.154 76 D CA 0.016 54.001 54.000 -0.026 0.000 0.859 76 D CB 0.384 41.286 40.800 0.170 0.000 1.045 76 D HN 0.441 nan 8.370 nan 0.000 0.495 77 F N 2.141 122.190 119.950 0.166 0.000 2.641 77 F HA 0.242 4.777 4.527 0.014 0.000 0.302 77 F C 2.058 177.967 175.800 0.183 0.000 1.098 77 F CA -0.514 57.594 58.000 0.179 0.000 1.318 77 F CB 0.287 39.419 39.000 0.220 0.000 1.035 77 F HN 0.226 nan 8.300 nan 0.000 0.551 78 R N 0.522 121.199 120.500 0.295 0.000 2.112 78 R HA -0.260 4.089 4.340 0.014 0.000 0.242 78 R C 1.952 178.378 176.300 0.210 0.000 1.137 78 R CA 2.080 58.313 56.100 0.221 0.000 0.944 78 R CB -0.439 29.962 30.300 0.168 0.000 0.857 78 R HN 0.172 nan 8.270 nan 0.000 0.435 79 E N 0.790 121.114 120.200 0.208 0.000 2.051 79 E HA -0.176 4.182 4.350 0.014 0.000 0.192 79 E C 1.789 178.516 176.600 0.212 0.000 0.991 79 E CA 0.975 57.486 56.400 0.184 0.000 0.799 79 E CB -0.247 29.555 29.700 0.171 0.000 0.748 79 E HN 0.113 nan 8.360 nan 0.000 0.449 80 L N 0.999 122.399 121.223 0.296 0.000 2.046 80 L HA -0.162 4.187 4.340 0.014 0.000 0.208 80 L C 1.502 178.565 176.870 0.321 0.000 1.077 80 L CA 1.792 56.831 54.840 0.331 0.000 0.747 80 L CB -0.754 41.586 42.059 0.467 0.000 0.896 80 L HN 0.132 nan 8.230 nan 0.000 0.432 81 N N -0.175 118.712 118.700 0.311 0.000 2.289 81 N HA -0.170 4.579 4.740 0.014 0.000 0.184 81 N C 1.663 177.243 175.510 0.117 0.000 1.016 81 N CA 1.102 54.266 53.050 0.190 0.000 0.872 81 N CB -0.186 38.403 38.487 0.169 0.000 0.973 81 N HN 0.461 nan 8.380 nan 0.000 0.433 82 K N 0.279 120.754 120.400 0.125 0.000 2.228 82 K HA 0.116 4.445 4.320 0.014 0.000 0.202 82 K C 1.497 178.137 176.600 0.067 0.000 1.051 82 K CA 0.551 56.886 56.287 0.081 0.000 0.960 82 K CB 0.208 32.759 32.500 0.084 0.000 0.743 82 K HN 0.165 nan 8.250 nan 0.000 0.458 83 R N 0.012 120.570 120.500 0.096 0.000 2.290 83 R HA 0.093 4.442 4.340 0.014 0.000 0.197 83 R C 0.256 176.598 176.300 0.070 0.000 0.913 83 R CA 0.213 56.354 56.100 0.068 0.000 1.040 83 R CB 0.545 30.884 30.300 0.065 0.000 0.992 83 R HN -0.063 nan 8.270 nan 0.000 0.500 84 T N 2.431 117.060 114.554 0.125 0.000 2.889 84 T HA 0.071 4.429 4.350 0.014 0.000 0.291 84 T C 0.066 174.717 174.700 -0.082 0.000 0.995 84 T CA -0.527 61.653 62.100 0.132 0.000 1.092 84 T CB 1.366 70.397 68.868 0.272 0.000 0.954 84 T HN 0.219 nan 8.240 nan 0.000 0.506 85 Q N 2.366 122.035 119.800 -0.219 0.000 2.479 85 Q HA 0.097 4.445 4.340 0.014 0.000 0.267 85 Q C -0.721 174.906 176.000 -0.622 0.000 1.071 85 Q CA -0.258 55.310 55.803 -0.392 0.000 0.935 85 Q CB 0.408 28.861 28.738 -0.475 0.000 1.295 85 Q HN 0.411 nan 8.270 nan 0.000 0.476 86 D N 0.568 120.686 120.400 -0.471 0.000 2.329 86 D HA 0.334 4.983 4.640 0.014 0.000 0.246 86 D C -0.810 175.134 176.300 -0.593 0.000 1.111 86 D CA 0.088 53.863 54.000 -0.376 0.000 0.941 86 D CB 0.485 41.178 40.800 -0.177 0.000 1.169 86 D HN 0.373 nan 8.370 nan 0.000 0.441 87 F N -0.395 119.481 119.950 -0.123 0.000 2.611 87 F HA 0.244 4.779 4.527 0.014 0.000 0.324 87 F C 0.206 176.011 175.800 0.008 0.000 1.061 87 F CA -1.250 56.702 58.000 -0.079 0.000 0.954 87 F CB 1.148 40.045 39.000 -0.172 0.000 1.301 87 F HN 0.267 nan 8.300 nan 0.000 0.482 88 W N 3.583 124.924 121.300 0.067 0.000 2.774 88 W HA 0.108 4.776 4.660 0.014 0.000 0.353 88 W C 0.023 176.539 176.519 -0.004 0.000 1.373 88 W CA -0.136 57.211 57.345 0.003 0.000 1.432 88 W CB 0.282 29.734 29.460 -0.013 0.000 1.545 88 W HN 0.533 nan 8.180 nan 0.000 0.531 89 E N 2.694 122.693 120.200 -0.335 0.000 2.422 89 E HA -0.052 4.307 4.350 0.014 0.000 0.260 89 E C 1.084 177.480 176.600 -0.339 0.000 1.108 89 E CA 0.091 56.314 56.400 -0.294 0.000 0.943 89 E CB 1.089 30.622 29.700 -0.278 0.000 0.961 89 E HN 0.357 nan 8.360 nan 0.000 0.443 90 V N 2.252 122.031 119.914 -0.225 0.000 2.265 90 V HA -0.355 3.774 4.120 0.014 0.000 0.247 90 V C 1.801 177.777 176.094 -0.196 0.000 1.024 90 V CA 2.942 65.126 62.300 -0.193 0.000 1.038 90 V CB -0.757 30.959 31.823 -0.178 0.000 0.675 90 V HN 0.912 nan 8.190 nan 0.000 0.485 91 Q N -3.777 115.913 119.800 -0.182 0.000 2.093 91 Q HA 0.151 4.499 4.340 0.014 0.000 0.188 91 Q C 1.263 177.201 176.000 -0.102 0.000 0.697 91 Q CA 0.673 56.394 55.803 -0.136 0.000 0.827 91 Q CB 0.369 29.070 28.738 -0.062 0.000 1.250 91 Q HN 0.398 nan 8.270 nan 0.000 0.413 92 L N -0.109 121.066 121.223 -0.081 0.000 5.394 92 L HA -0.224 4.124 4.340 0.014 0.000 0.428 92 L C 0.179 177.056 176.870 0.012 0.000 0.929 92 L CA 1.308 56.122 54.840 -0.043 0.000 1.462 92 L CB -0.865 41.149 42.059 -0.075 0.000 1.520 92 L HN 0.387 nan 8.230 nan 0.000 0.636 93 G N 1.068 109.881 108.800 0.022 0.000 2.404 93 G HA2 0.550 4.519 3.960 0.014 0.000 0.316 93 G HA3 0.550 4.519 3.960 0.014 0.000 0.316 93 G C -0.197 174.785 174.900 0.137 0.000 1.074 93 G CA 0.013 45.150 45.100 0.062 0.000 0.989 93 G HN 0.478 nan 8.290 nan 0.000 0.430 94 I N 0.922 121.610 120.570 0.197 0.000 2.664 94 I HA 0.655 4.833 4.170 0.014 0.000 0.308 94 I C -2.219 174.042 176.117 0.240 0.000 0.984 94 I CA -2.392 59.114 61.300 0.344 0.000 1.213 94 I CB 1.341 39.625 38.000 0.473 0.000 1.379 94 I HN 0.150 nan 8.210 nan 0.000 0.501 95 P HA 0.186 nan 4.420 nan 0.000 0.272 95 P C -1.187 176.113 177.300 0.000 0.000 1.240 95 P CA 0.020 63.084 63.100 -0.059 0.000 0.791 95 P CB 0.295 31.757 31.700 -0.397 0.000 0.978 96 H N 2.136 121.063 119.070 -0.237 0.000 2.547 96 H HA 0.209 4.773 4.556 0.014 0.000 0.342 96 H C -1.908 173.117 175.328 -0.505 0.000 1.048 96 H CA -2.359 53.491 56.048 -0.330 0.000 1.204 96 H CB 1.668 31.218 29.762 -0.353 0.000 1.493 96 H HN 0.156 nan 8.280 nan 0.000 0.511 97 P HA -0.274 nan 4.420 nan 0.000 0.222 97 P C 1.177 178.238 177.300 -0.398 0.000 1.159 97 P CA 2.603 65.291 63.100 -0.688 0.000 0.920 97 P CB -0.141 30.714 31.700 -1.408 0.000 0.793 98 A N -0.616 121.979 122.820 -0.375 0.000 2.076 98 A HA -0.075 4.253 4.320 0.014 0.000 0.220 98 A C 2.477 180.232 177.584 0.286 0.000 1.160 98 A CA 1.975 54.040 52.037 0.047 0.000 0.653 98 A CB -1.645 17.469 19.000 0.189 0.000 0.801 98 A HN 0.357 nan 8.150 nan 0.000 0.455 99 G N -0.710 108.046 108.800 -0.073 0.000 2.551 99 G HA2 0.241 4.210 3.960 0.014 0.000 0.216 99 G HA3 0.241 4.210 3.960 0.014 0.000 0.216 99 G C 0.680 175.640 174.900 0.100 0.000 1.137 99 G CA -0.077 44.942 45.100 -0.135 0.000 0.798 99 G HN 0.434 nan 8.290 nan 0.000 0.536 100 L N 0.319 121.578 121.223 0.060 0.000 2.467 100 L HA 0.340 4.688 4.340 0.014 0.000 0.270 100 L C -0.028 176.902 176.870 0.100 0.000 1.205 100 L CA -0.397 54.420 54.840 -0.037 0.000 0.828 100 L CB 0.636 42.525 42.059 -0.284 0.000 1.101 100 L HN -0.071 nan 8.230 nan 0.000 0.479 101 K N 1.443 121.820 120.400 -0.039 0.000 2.118 101 K HA 0.332 4.661 4.320 0.014 0.000 0.254 101 K C -0.437 176.080 176.600 -0.139 0.000 0.961 101 K CA -0.790 55.512 56.287 0.024 0.000 0.876 101 K CB 1.060 33.562 32.500 0.004 0.000 1.077 101 K HN 0.268 nan 8.250 nan 0.000 0.440 102 K N 1.961 122.390 120.400 0.047 0.000 2.414 102 K HA 0.040 4.369 4.320 0.014 0.000 0.272 102 K C -0.522 176.050 176.600 -0.048 0.000 0.993 102 K CA 0.423 56.743 56.287 0.056 0.000 0.964 102 K CB 0.441 33.058 32.500 0.195 0.000 0.925 102 K HN 0.345 nan 8.250 nan 0.000 0.487 103 K N 3.035 123.398 120.400 -0.062 0.000 2.508 103 K HA 0.112 4.441 4.320 0.014 0.000 0.260 103 K C 0.096 176.675 176.600 -0.036 0.000 0.949 103 K CA -0.621 55.635 56.287 -0.052 0.000 0.834 103 K CB 1.834 34.288 32.500 -0.077 0.000 1.365 103 K HN 0.506 nan 8.250 nan 0.000 0.437 104 K N 0.453 120.824 120.400 -0.049 0.000 2.076 104 K HA 0.005 4.334 4.320 0.014 0.000 0.204 104 K C 0.273 176.791 176.600 -0.136 0.000 1.051 104 K CA 1.103 57.350 56.287 -0.067 0.000 0.949 104 K CB 0.305 32.773 32.500 -0.053 0.000 0.726 104 K HN 0.617 nan 8.250 nan 0.000 0.443 105 S N -0.590 114.953 115.700 -0.262 0.000 2.549 105 S HA 0.591 5.069 4.470 0.014 0.000 0.280 105 S C -1.044 173.325 174.600 -0.385 0.000 1.109 105 S CA -1.085 56.834 58.200 -0.467 0.000 0.905 105 S CB 2.523 65.153 63.200 -0.950 0.000 1.081 105 S HN -0.123 nan 8.310 nan 0.000 0.477 106 V N 1.817 121.658 119.914 -0.122 0.000 2.532 106 V HA 0.503 4.632 4.120 0.014 0.000 0.294 106 V C -0.690 175.600 176.094 0.326 0.000 1.036 106 V CA -0.407 61.999 62.300 0.177 0.000 0.876 106 V CB 1.838 33.821 31.823 0.266 0.000 1.012 106 V HN 1.049 nan 8.190 nan 0.000 0.432 107 T N 4.126 118.919 114.554 0.398 0.000 2.771 107 T HA 0.521 4.879 4.350 0.014 0.000 0.281 107 T C -0.506 174.304 174.700 0.183 0.000 0.982 107 T CA -0.342 61.940 62.100 0.302 0.000 0.978 107 T CB 1.829 70.840 68.868 0.238 0.000 0.930 107 T HN 0.478 nan 8.240 nan 0.000 0.447 108 V N 6.459 126.440 119.914 0.112 0.000 2.384 108 V HA 0.581 4.709 4.120 0.014 0.000 0.287 108 V C -0.887 175.090 176.094 -0.195 0.000 1.020 108 V CA -0.835 61.300 62.300 -0.275 0.000 0.850 108 V CB 0.411 31.759 31.823 -0.792 0.000 0.987 108 V HN 0.749 nan 8.190 nan 0.000 0.436 109 L N 5.286 126.393 121.223 -0.194 0.000 2.309 109 L HA 0.589 4.937 4.340 0.014 0.000 0.282 109 L C -0.419 176.382 176.870 -0.114 0.000 1.036 109 L CA -0.617 54.159 54.840 -0.107 0.000 0.806 109 L CB 1.607 43.624 42.059 -0.070 0.000 1.220 109 L HN 0.613 nan 8.230 nan 0.000 0.429 110 D N 1.833 122.191 120.400 -0.069 0.000 2.359 110 D HA 0.250 4.898 4.640 0.014 0.000 0.230 110 D C -0.411 175.866 176.300 -0.038 0.000 1.118 110 D CA -0.449 53.521 54.000 -0.050 0.000 0.844 110 D CB 1.419 42.195 40.800 -0.041 0.000 1.059 110 D HN 0.187 nan 8.370 nan 0.000 0.493 111 V N 4.663 124.571 119.914 -0.011 0.000 2.324 111 V HA 0.280 4.408 4.120 0.014 0.000 0.244 111 V C 1.481 177.524 176.094 -0.084 0.000 1.144 111 V CA -0.324 61.971 62.300 -0.008 0.000 1.158 111 V CB -0.239 31.637 31.823 0.089 0.000 1.254 111 V HN 0.664 nan 8.190 nan 0.000 0.492 112 G N 3.945 112.685 108.800 -0.099 0.000 2.353 112 G HA2 0.242 4.211 3.960 0.014 0.000 0.239 112 G HA3 0.242 4.211 3.960 0.014 0.000 0.239 112 G C 0.512 175.288 174.900 -0.207 0.000 1.295 112 G CA 0.201 45.205 45.100 -0.160 0.000 0.884 112 G HN 1.118 nan 8.290 nan 0.000 0.537 113 D N 0.177 120.371 120.400 -0.343 0.000 2.810 113 D HA -0.262 4.386 4.640 0.014 0.000 0.224 113 D C 1.043 177.289 176.300 -0.089 0.000 1.222 113 D CA 0.669 54.389 54.000 -0.467 0.000 0.698 113 D CB -1.221 39.148 40.800 -0.718 0.000 0.961 113 D HN 0.597 nan 8.370 nan 0.000 0.403 114 A N 0.725 123.456 122.820 -0.147 0.000 1.898 114 A HA -0.088 4.241 4.320 0.014 0.000 0.214 114 A C 1.998 179.567 177.584 -0.025 0.000 1.183 114 A CA 1.093 53.000 52.037 -0.217 0.000 0.622 114 A CB -0.761 17.746 19.000 -0.821 0.000 0.824 114 A HN 0.589 nan 8.150 nan 0.000 0.444 115 Y N -1.405 118.771 120.300 -0.207 0.000 2.384 115 Y HA -0.230 4.329 4.550 0.014 0.000 0.289 115 Y C 1.925 177.780 175.900 -0.075 0.000 1.152 115 Y CA 0.677 58.690 58.100 -0.146 0.000 1.258 115 Y CB -0.417 37.919 38.460 -0.207 0.000 0.979 115 Y HN 0.383 nan 8.280 nan 0.000 0.549 116 F N -0.819 119.160 119.950 0.049 0.000 2.569 116 F HA -0.074 4.462 4.527 0.014 0.000 0.295 116 F C 2.117 177.953 175.800 0.060 0.000 1.115 116 F CA 0.451 58.482 58.000 0.051 0.000 1.450 116 F CB -0.062 38.952 39.000 0.022 0.000 1.107 116 F HN -0.084 nan 8.300 nan 0.000 0.563 117 S N -0.485 115.359 115.700 0.241 0.000 2.614 117 S HA 0.308 4.786 4.470 0.014 0.000 0.230 117 S C -0.092 174.611 174.600 0.171 0.000 0.952 117 S CA -0.311 57.996 58.200 0.179 0.000 0.949 117 S CB -0.587 62.705 63.200 0.153 0.000 0.786 117 S HN -0.065 nan 8.310 nan 0.000 0.478 118 V N 3.936 123.944 119.914 0.156 0.000 2.487 118 V HA 0.510 4.638 4.120 0.014 0.000 0.298 118 V C -2.309 173.841 176.094 0.094 0.000 1.028 118 V CA -2.224 60.159 62.300 0.139 0.000 0.860 118 V CB 2.004 33.922 31.823 0.158 0.000 0.991 118 V HN 0.226 nan 8.190 nan 0.000 0.427 119 P HA 0.146 nan 4.420 nan 0.000 0.270 119 P C -1.016 176.311 177.300 0.046 0.000 1.223 119 P CA -0.217 62.928 63.100 0.075 0.000 0.785 119 P CB 1.333 33.085 31.700 0.087 0.000 0.923 120 L N 1.620 122.865 121.223 0.037 0.000 2.362 120 L HA 0.407 4.756 4.340 0.014 0.000 0.275 120 L C -0.419 176.484 176.870 0.055 0.000 0.998 120 L CA -0.798 54.047 54.840 0.008 0.000 0.820 120 L CB 1.070 43.098 42.059 -0.052 0.000 1.270 120 L HN 0.224 nan 8.230 nan 0.000 0.415 121 D N 3.069 123.513 120.400 0.073 0.000 2.661 121 D HA -0.114 4.534 4.640 0.014 0.000 0.244 121 D C 1.115 177.500 176.300 0.141 0.000 1.196 121 D CA 0.920 54.987 54.000 0.112 0.000 0.881 121 D CB 0.712 41.588 40.800 0.127 0.000 1.141 121 D HN 0.753 nan 8.370 nan 0.000 0.530 122 E N 2.447 122.707 120.200 0.101 0.000 2.095 122 E HA -0.277 4.081 4.350 0.014 0.000 0.212 122 E C 1.131 177.786 176.600 0.093 0.000 1.044 122 E CA 2.048 58.497 56.400 0.082 0.000 0.857 122 E CB 0.094 29.830 29.700 0.060 0.000 0.764 122 E HN 0.632 nan 8.360 nan 0.000 0.462 123 D N -0.898 119.573 120.400 0.120 0.000 2.357 123 D HA -0.168 4.480 4.640 0.014 0.000 0.216 123 D C 1.334 177.759 176.300 0.208 0.000 0.973 123 D CA 0.774 54.854 54.000 0.133 0.000 0.912 123 D CB -0.075 40.820 40.800 0.159 0.000 0.900 123 D HN 0.187 nan 8.370 nan 0.000 0.501 124 F N 0.684 120.681 119.950 0.079 0.000 2.653 124 F HA 0.181 4.717 4.527 0.014 0.000 0.288 124 F C 2.084 177.906 175.800 0.038 0.000 1.121 124 F CA -0.195 57.902 58.000 0.161 0.000 1.384 124 F CB 0.252 39.325 39.000 0.120 0.000 1.115 124 F HN -0.313 nan 8.300 nan 0.000 0.599 125 R N 1.227 121.756 120.500 0.048 0.000 2.140 125 R HA -0.273 4.075 4.340 0.014 0.000 0.250 125 R C 2.202 178.420 176.300 -0.136 0.000 1.150 125 R CA 2.473 58.560 56.100 -0.023 0.000 0.966 125 R CB -0.598 29.715 30.300 0.022 0.000 0.869 125 R HN 0.386 nan 8.270 nan 0.000 0.445 126 K N -0.277 119.971 120.400 -0.253 0.000 2.074 126 K HA -0.219 4.110 4.320 0.014 0.000 0.209 126 K C 1.588 177.939 176.600 -0.415 0.000 1.048 126 K CA 1.969 58.062 56.287 -0.324 0.000 0.926 126 K CB -0.655 31.600 32.500 -0.409 0.000 0.713 126 K HN 0.202 nan 8.250 nan 0.000 0.444 127 Y N 2.529 122.518 120.300 -0.518 0.000 2.569 127 Y HA -0.112 4.446 4.550 0.014 0.000 0.293 127 Y C 2.313 178.028 175.900 -0.308 0.000 1.144 127 Y CA 1.367 59.078 58.100 -0.648 0.000 1.321 127 Y CB -0.704 37.113 38.460 -1.071 0.000 0.982 127 Y HN 0.397 nan 8.280 nan 0.000 0.558 128 T N -2.629 111.889 114.554 -0.060 0.000 3.144 128 T HA 0.438 4.797 4.350 0.014 0.000 0.249 128 T C 0.829 175.774 174.700 0.409 0.000 1.089 128 T CA 0.007 62.236 62.100 0.215 0.000 0.989 128 T CB -0.558 68.426 68.868 0.194 0.000 0.992 128 T HN 0.216 nan 8.240 nan 0.000 0.540 129 A N 1.951 124.924 122.820 0.255 0.000 2.537 129 A HA 0.517 4.845 4.320 0.014 0.000 0.260 129 A C 0.107 177.878 177.584 0.313 0.000 1.082 129 A CA -0.551 51.632 52.037 0.242 0.000 0.765 129 A CB -0.808 18.269 19.000 0.128 0.000 1.019 129 A HN 0.730 nan 8.150 nan 0.000 0.507 130 F N 0.604 120.584 119.950 0.050 0.000 2.671 130 F HA 0.946 5.482 4.527 0.014 0.000 0.373 130 F C 0.049 175.852 175.800 0.006 0.000 1.122 130 F CA -0.909 57.087 58.000 -0.007 0.000 1.082 130 F CB 1.520 40.481 39.000 -0.065 0.000 1.399 130 F HN 0.319 nan 8.300 nan 0.000 0.509 131 T N 2.081 116.659 114.554 0.040 0.000 3.105 131 T HA 0.406 4.764 4.350 0.014 0.000 0.321 131 T C -1.257 173.441 174.700 -0.004 0.000 1.135 131 T CA -0.428 61.636 62.100 -0.060 0.000 1.053 131 T CB 1.786 70.627 68.868 -0.046 0.000 1.133 131 T HN 0.453 nan 8.240 nan 0.000 0.463 132 I N 4.836 125.400 120.570 -0.009 0.000 2.307 132 I HA 0.295 4.474 4.170 0.014 0.000 0.287 132 I C -2.001 174.111 176.117 -0.007 0.000 1.054 132 I CA -3.121 58.180 61.300 0.002 0.000 1.218 132 I CB 0.624 38.632 38.000 0.015 0.000 1.398 132 I HN 0.351 nan 8.210 nan 0.000 0.475 133 P HA 0.016 nan 4.420 nan 0.000 0.265 133 P C -0.059 177.233 177.300 -0.014 0.000 1.187 133 P CA 0.027 63.119 63.100 -0.014 0.000 0.766 133 P CB 0.444 32.140 31.700 -0.007 0.000 0.820 134 S N 2.458 118.150 115.700 -0.014 0.000 2.565 134 S HA 0.188 4.666 4.470 0.014 0.000 0.276 134 S C 1.730 176.324 174.600 -0.010 0.000 1.326 134 S CA -0.798 57.394 58.200 -0.013 0.000 1.045 134 S CB 0.211 63.402 63.200 -0.016 0.000 0.918 134 S HN 0.397 nan 8.310 nan 0.000 0.505 135 I N 0.988 121.552 120.570 -0.011 0.000 2.127 135 I HA -0.191 3.987 4.170 0.014 0.000 0.241 135 I C 0.853 176.967 176.117 -0.004 0.000 1.075 135 I CA 1.042 62.337 61.300 -0.008 0.000 1.334 135 I CB -1.221 36.775 38.000 -0.008 0.000 1.040 135 I HN 0.741 nan 8.210 nan 0.000 0.405 136 N N 1.321 120.018 118.700 -0.005 0.000 2.479 136 N HA 0.135 4.884 4.740 0.014 0.000 0.285 136 N C 0.340 175.848 175.510 -0.004 0.000 1.075 136 N CA -0.560 52.488 53.050 -0.003 0.000 0.967 136 N CB 0.427 38.912 38.487 -0.003 0.000 1.137 136 N HN 0.040 nan 8.380 nan 0.000 0.472 137 N N 2.316 121.015 118.700 -0.001 0.000 2.155 137 N HA -0.376 4.373 4.740 0.014 0.000 0.183 137 N C 1.022 176.530 175.510 -0.005 0.000 0.905 137 N CA 2.704 55.753 53.050 -0.001 0.000 0.890 137 N CB -0.588 37.899 38.487 -0.000 0.000 1.046 137 N HN 0.921 nan 8.380 nan 0.000 0.818 138 E N 0.332 120.528 120.200 -0.006 0.000 2.338 138 E HA -0.066 4.292 4.350 0.014 0.000 0.197 138 E C 0.664 177.256 176.600 -0.012 0.000 1.007 138 E CA 0.945 57.340 56.400 -0.008 0.000 0.849 138 E CB -0.326 29.369 29.700 -0.008 0.000 0.774 138 E HN 0.484 nan 8.360 nan 0.000 0.506 139 T N -0.291 114.256 114.554 -0.013 0.000 2.799 139 T HA 0.444 4.802 4.350 0.014 0.000 0.286 139 T C -2.644 172.045 174.700 -0.020 0.000 0.973 139 T CA -2.575 59.515 62.100 -0.017 0.000 1.035 139 T CB 1.727 70.585 68.868 -0.017 0.000 0.932 139 T HN -0.232 nan 8.240 nan 0.000 0.469 140 P HA 0.424 nan 4.420 nan 0.000 0.277 140 P C 0.432 177.711 177.300 -0.035 0.000 1.240 140 P CA -0.163 62.919 63.100 -0.031 0.000 0.798 140 P CB 0.666 32.343 31.700 -0.038 0.000 0.979 141 G N 1.295 110.073 108.800 -0.036 0.000 2.557 141 G HA2 0.564 4.533 3.960 0.014 0.000 0.302 141 G HA3 0.564 4.533 3.960 0.014 0.000 0.302 141 G C -0.265 174.602 174.900 -0.056 0.000 1.311 141 G CA -0.924 44.155 45.100 -0.035 0.000 1.030 141 G HN 0.557 nan 8.290 nan 0.000 0.509 142 I N -1.345 119.201 120.570 -0.041 0.000 2.474 142 I HA 0.537 4.715 4.170 0.014 0.000 0.287 142 I C -0.257 175.799 176.117 -0.102 0.000 1.048 142 I CA -0.695 60.548 61.300 -0.095 0.000 1.383 142 I CB 0.977 38.951 38.000 -0.043 0.000 1.412 142 I HN 0.021 nan 8.210 nan 0.000 0.531 143 R N 5.097 125.440 120.500 -0.261 0.000 2.437 143 R HA 0.529 4.878 4.340 0.014 0.000 0.310 143 R C -1.410 174.628 176.300 -0.438 0.000 0.955 143 R CA -0.674 55.269 56.100 -0.260 0.000 0.851 143 R CB 1.897 32.080 30.300 -0.196 0.000 1.161 143 R HN 0.627 nan 8.270 nan 0.000 0.446 144 Y N 0.424 120.312 120.300 -0.687 0.000 2.753 144 Y HA 0.420 4.979 4.550 0.014 0.000 0.324 144 Y C 0.151 175.797 175.900 -0.424 0.000 1.147 144 Y CA -0.933 56.781 58.100 -0.644 0.000 1.173 144 Y CB 1.380 39.292 38.460 -0.913 0.000 1.361 144 Y HN 0.404 nan 8.280 nan 0.000 0.545 145 Q N -0.883 118.936 119.800 0.033 0.000 2.438 145 Q HA 0.418 4.766 4.340 0.014 0.000 0.272 145 Q C -2.319 173.757 176.000 0.125 0.000 0.994 145 Q CA -0.982 54.905 55.803 0.140 0.000 0.887 145 Q CB 1.221 29.989 28.738 0.050 0.000 1.432 145 Q HN 0.565 nan 8.270 nan 0.000 0.392 146 Y N 1.726 122.138 120.300 0.187 0.000 2.411 146 Y HA 0.175 4.734 4.550 0.014 0.000 0.333 146 Y C 0.951 176.866 175.900 0.026 0.000 1.186 146 Y CA 0.328 58.481 58.100 0.088 0.000 1.381 146 Y CB 0.750 39.197 38.460 -0.021 0.000 1.273 146 Y HN 0.726 nan 8.280 nan 0.000 0.546 147 N N 0.925 119.752 118.700 0.212 0.000 2.250 147 N HA 0.067 4.816 4.740 0.014 0.000 0.190 147 N C -0.247 175.327 175.510 0.108 0.000 1.116 147 N CA 0.429 53.554 53.050 0.126 0.000 0.881 147 N CB 0.644 39.192 38.487 0.103 0.000 1.006 147 N HN 0.416 nan 8.380 nan 0.000 0.491 148 V N -2.534 117.457 119.914 0.129 0.000 3.145 148 V HA 0.524 4.653 4.120 0.014 0.000 0.311 148 V C 0.018 176.040 176.094 -0.120 0.000 1.238 148 V CA -1.122 61.199 62.300 0.036 0.000 1.066 148 V CB 1.238 33.102 31.823 0.069 0.000 1.144 148 V HN -0.168 nan 8.190 nan 0.000 0.465 149 L N 2.283 123.412 121.223 -0.155 0.000 2.530 149 L HA 0.330 4.679 4.340 0.014 0.000 0.273 149 L C -2.266 174.331 176.870 -0.456 0.000 1.141 149 L CA -1.163 53.531 54.840 -0.244 0.000 0.905 149 L CB 0.269 42.249 42.059 -0.131 0.000 1.202 149 L HN 0.489 nan 8.230 nan 0.000 0.473 150 P HA 0.023 nan 4.420 nan 0.000 0.271 150 P C -0.554 176.503 177.300 -0.406 0.000 1.226 150 P CA -0.412 62.126 63.100 -0.937 0.000 0.765 150 P CB 0.600 31.511 31.700 -1.316 0.000 0.835 151 Q N 3.049 122.633 119.800 -0.360 0.000 2.311 151 Q HA 0.360 4.708 4.340 0.014 0.000 0.272 151 Q C 1.231 177.329 176.000 0.164 0.000 1.012 151 Q CA 1.434 57.248 55.803 0.017 0.000 0.891 151 Q CB -0.510 28.253 28.738 0.043 0.000 1.201 151 Q HN 0.767 nan 8.270 nan 0.000 0.391 152 G N 2.830 111.770 108.800 0.234 0.000 2.195 152 G HA2 -0.262 3.707 3.960 0.014 0.000 0.224 152 G HA3 -0.262 3.707 3.960 0.014 0.000 0.224 152 G C -0.527 174.556 174.900 0.303 0.000 0.990 152 G CA -0.131 45.147 45.100 0.297 0.000 0.639 152 G HN 0.649 nan 8.290 nan 0.000 0.514 153 W N 1.989 123.198 121.300 -0.153 0.000 2.303 153 W HA 0.666 5.335 4.660 0.014 0.000 0.334 153 W C 1.330 177.745 176.519 -0.174 0.000 1.197 153 W CA -0.431 56.715 57.345 -0.332 0.000 1.262 153 W CB 0.983 30.067 29.460 -0.626 0.000 1.153 153 W HN 0.055 nan 8.180 nan 0.000 0.596 154 K N 2.107 122.106 120.400 -0.668 0.000 2.001 154 K HA -0.148 4.180 4.320 0.014 0.000 0.214 154 K C 1.622 177.635 176.600 -0.979 0.000 1.050 154 K CA 2.045 57.940 56.287 -0.654 0.000 0.934 154 K CB -0.813 31.409 32.500 -0.464 0.000 0.718 154 K HN 0.705 nan 8.250 nan 0.000 0.443 155 G N -0.534 107.062 108.800 -2.007 0.000 3.262 155 G HA2 -0.003 3.966 3.960 0.014 0.000 0.228 155 G HA3 -0.003 3.966 3.960 0.014 0.000 0.228 155 G C 0.877 175.010 174.900 -1.278 0.000 1.197 155 G CA -0.072 43.674 45.100 -2.256 0.000 0.819 155 G HN 0.224 nan 8.290 nan 0.000 0.531 156 S N 1.471 116.748 115.700 -0.705 0.000 2.371 156 S HA -0.029 4.450 4.470 0.014 0.000 0.224 156 S C -0.120 174.060 174.600 -0.700 0.000 1.029 156 S CA 0.896 58.812 58.200 -0.474 0.000 0.978 156 S CB -0.437 62.548 63.200 -0.359 0.000 0.833 156 S HN 0.282 nan 8.310 nan 0.000 0.466 157 P HA 0.043 nan 4.420 nan 0.000 0.216 157 P C 1.430 178.564 177.300 -0.276 0.000 1.153 157 P CA 1.286 64.183 63.100 -0.337 0.000 0.848 157 P CB -0.086 31.515 31.700 -0.165 0.000 0.787 158 A N -0.616 121.982 122.820 -0.371 0.000 1.898 158 A HA -0.134 4.195 4.320 0.014 0.000 0.216 158 A C 2.195 179.604 177.584 -0.292 0.000 1.181 158 A CA 1.369 53.220 52.037 -0.310 0.000 0.620 158 A CB -1.585 17.210 19.000 -0.342 0.000 0.819 158 A HN 0.097 nan 8.150 nan 0.000 0.442 159 I N -1.604 118.744 120.570 -0.370 0.000 2.546 159 I HA -0.147 4.031 4.170 0.014 0.000 0.255 159 I C 2.296 178.328 176.117 -0.142 0.000 1.163 159 I CA 1.074 62.233 61.300 -0.235 0.000 1.457 159 I CB -0.232 37.639 38.000 -0.215 0.000 1.092 159 I HN 0.544 nan 8.210 nan 0.000 0.434 160 F N 1.489 121.248 119.950 -0.318 0.000 2.128 160 F HA -0.252 4.284 4.527 0.014 0.000 0.295 160 F C 2.649 178.351 175.800 -0.163 0.000 1.100 160 F CA 1.534 59.389 58.000 -0.241 0.000 1.260 160 F CB -0.094 38.700 39.000 -0.343 0.000 1.009 160 F HN -0.051 nan 8.300 nan 0.000 0.476 161 Q N 0.227 119.643 119.800 -0.640 0.000 1.993 161 Q HA -0.238 4.110 4.340 0.014 0.000 0.202 161 Q C 2.480 178.210 176.000 -0.451 0.000 0.984 161 Q CA 2.278 57.667 55.803 -0.690 0.000 0.837 161 Q CB -0.494 28.008 28.738 -0.393 0.000 0.902 161 Q HN 0.487 nan 8.270 nan 0.000 0.423 162 S N -0.073 115.457 115.700 -0.283 0.000 2.378 162 S HA -0.274 4.204 4.470 0.014 0.000 0.229 162 S C 2.031 176.502 174.600 -0.214 0.000 1.052 162 S CA 2.456 60.539 58.200 -0.194 0.000 1.084 162 S CB -0.683 62.441 63.200 -0.126 0.000 0.950 162 S HN 0.668 nan 8.310 nan 0.000 0.440 163 S N 1.108 116.679 115.700 -0.215 0.000 2.368 163 S HA -0.069 4.410 4.470 0.014 0.000 0.225 163 S C 2.029 176.459 174.600 -0.283 0.000 1.030 163 S CA 1.444 59.527 58.200 -0.195 0.000 0.999 163 S CB -0.661 62.478 63.200 -0.102 0.000 0.844 163 S HN 0.451 nan 8.310 nan 0.000 0.459 164 M N 2.105 121.470 119.600 -0.391 0.000 2.260 164 M HA -0.069 4.419 4.480 0.014 0.000 0.261 164 M C 1.986 178.071 176.300 -0.358 0.000 1.066 164 M CA 1.474 56.519 55.300 -0.425 0.000 1.082 164 M CB -1.853 30.317 32.600 -0.717 0.000 1.388 164 M HN 0.461 nan 8.290 nan 0.000 0.419 165 T N -0.046 114.318 114.554 -0.317 0.000 2.851 165 T HA -0.074 4.284 4.350 0.014 0.000 0.262 165 T C 1.809 176.385 174.700 -0.207 0.000 1.043 165 T CA 1.001 62.959 62.100 -0.238 0.000 1.140 165 T CB 0.079 68.832 68.868 -0.190 0.000 0.872 165 T HN 0.410 nan 8.240 nan 0.000 0.446 166 K N 0.724 120.994 120.400 -0.217 0.000 2.148 166 K HA 0.098 4.427 4.320 0.014 0.000 0.204 166 K C 2.164 178.591 176.600 -0.288 0.000 1.050 166 K CA 0.871 57.043 56.287 -0.192 0.000 0.942 166 K CB -0.243 32.159 32.500 -0.165 0.000 0.724 166 K HN 0.346 nan 8.250 nan 0.000 0.446 167 I N 1.265 121.556 120.570 -0.465 0.000 2.179 167 I HA -0.274 3.905 4.170 0.014 0.000 0.242 167 I C 2.119 178.018 176.117 -0.364 0.000 1.088 167 I CA 1.306 62.181 61.300 -0.709 0.000 1.357 167 I CB -0.243 37.302 38.000 -0.759 0.000 1.051 167 I HN 0.106 nan 8.210 nan 0.000 0.409 168 L N 0.295 121.326 121.223 -0.320 0.000 2.313 168 L HA -0.133 4.216 4.340 0.014 0.000 0.214 168 L C 2.476 179.299 176.870 -0.079 0.000 1.119 168 L CA 0.730 55.407 54.840 -0.270 0.000 0.809 168 L CB -0.612 41.285 42.059 -0.270 0.000 0.933 168 L HN 0.333 nan 8.230 nan 0.000 0.449 169 E N 1.127 121.297 120.200 -0.051 0.000 2.049 169 E HA -0.231 4.127 4.350 0.014 0.000 0.198 169 E C -0.563 176.100 176.600 0.106 0.000 1.007 169 E CA 1.730 58.141 56.400 0.019 0.000 0.809 169 E CB -0.640 29.060 29.700 0.001 0.000 0.749 169 E HN 0.274 nan 8.360 nan 0.000 0.450 170 P HA -0.173 nan 4.420 nan 0.000 0.208 170 P C 1.205 178.669 177.300 0.274 0.000 1.189 170 P CA 1.386 64.625 63.100 0.231 0.000 0.931 170 P CB -0.370 31.529 31.700 0.333 0.000 0.783 171 F N 0.330 120.423 119.950 0.238 0.000 2.106 171 F HA -0.343 4.192 4.527 0.014 0.000 0.299 171 F C 2.386 178.221 175.800 0.059 0.000 1.082 171 F CA 1.599 59.698 58.000 0.166 0.000 1.244 171 F CB -0.195 38.819 39.000 0.023 0.000 0.997 171 F HN -0.228 nan 8.300 nan 0.000 0.486 172 R N 0.215 120.937 120.500 0.369 0.000 2.082 172 R HA -0.171 4.178 4.340 0.014 0.000 0.234 172 R C 2.092 178.478 176.300 0.143 0.000 1.136 172 R CA 1.684 57.920 56.100 0.226 0.000 0.935 172 R CB -0.341 30.022 30.300 0.105 0.000 0.842 172 R HN 0.160 nan 8.270 nan 0.000 0.430 173 K N 0.470 120.934 120.400 0.107 0.000 2.360 173 K HA -0.156 4.173 4.320 0.014 0.000 0.201 173 K C 1.887 178.512 176.600 0.041 0.000 1.046 173 K CA 1.003 57.330 56.287 0.065 0.000 0.945 173 K CB -0.037 32.497 32.500 0.057 0.000 0.750 173 K HN 0.159 nan 8.250 nan 0.000 0.464 174 Q N 1.022 120.839 119.800 0.028 0.000 2.204 174 Q HA 0.053 4.401 4.340 0.014 0.000 0.198 174 Q C 0.188 176.148 176.000 -0.066 0.000 0.946 174 Q CA 1.029 56.808 55.803 -0.040 0.000 0.859 174 Q CB 0.422 29.097 28.738 -0.107 0.000 0.946 174 Q HN 0.147 nan 8.270 nan 0.000 0.474 175 N N 0.974 119.644 118.700 -0.050 0.000 2.908 175 N HA 0.190 4.939 4.740 0.014 0.000 0.316 175 N C -2.326 173.220 175.510 0.061 0.000 1.619 175 N CA -1.043 51.998 53.050 -0.015 0.000 1.045 175 N CB 1.155 39.621 38.487 -0.035 0.000 1.357 175 N HN 0.188 nan 8.380 nan 0.000 0.501 176 P HA -0.156 nan 4.420 nan 0.000 0.221 176 P C 0.791 178.122 177.300 0.050 0.000 1.141 176 P CA 1.241 64.370 63.100 0.048 0.000 0.794 176 P CB 0.155 31.873 31.700 0.031 0.000 0.764 177 D N -1.614 118.817 120.400 0.053 0.000 2.340 177 D HA -0.004 4.645 4.640 0.014 0.000 0.220 177 D C 0.528 176.876 176.300 0.079 0.000 1.039 177 D CA 0.267 54.300 54.000 0.055 0.000 0.866 177 D CB -0.180 40.650 40.800 0.049 0.000 0.913 177 D HN 0.211 nan 8.370 nan 0.000 0.523 178 I N 1.036 121.665 120.570 0.098 0.000 2.509 178 I HA 0.287 4.465 4.170 0.014 0.000 0.293 178 I C -0.300 175.880 176.117 0.104 0.000 1.020 178 I CA -1.516 59.857 61.300 0.123 0.000 1.088 178 I CB 2.470 40.571 38.000 0.169 0.000 1.267 178 I HN -0.205 nan 8.210 nan 0.000 0.430 179 V N 4.357 124.323 119.914 0.087 0.000 2.667 179 V HA 0.676 4.804 4.120 0.014 0.000 0.308 179 V C -0.560 175.575 176.094 0.067 0.000 1.048 179 V CA -0.568 61.772 62.300 0.067 0.000 0.928 179 V CB 2.062 33.912 31.823 0.044 0.000 1.004 179 V HN 0.566 nan 8.190 nan 0.000 0.444 180 I N 4.203 124.805 120.570 0.054 0.000 2.498 180 I HA 0.466 4.644 4.170 0.014 0.000 0.290 180 I C -1.414 174.753 176.117 0.083 0.000 1.032 180 I CA -0.619 60.709 61.300 0.047 0.000 1.073 180 I CB 2.106 40.086 38.000 -0.033 0.000 1.251 180 I HN 0.857 nan 8.210 nan 0.000 0.426 181 Y N 6.076 126.365 120.300 -0.019 0.000 2.341 181 Y HA 0.435 4.993 4.550 0.015 0.000 0.338 181 Y C -0.710 175.217 175.900 0.043 0.000 0.965 181 Y CA -0.526 57.555 58.100 -0.033 0.000 1.108 181 Y CB 1.284 39.662 38.460 -0.136 0.000 1.180 181 Y HN 0.499 nan 8.280 nan 0.000 0.458 182 Q N 5.618 125.069 119.800 -0.580 0.000 2.256 182 Q HA 0.329 4.678 4.340 0.014 0.000 0.257 182 Q C -1.884 173.736 176.000 -0.633 0.000 0.936 182 Q CA -0.998 54.555 55.803 -0.417 0.000 0.903 182 Q CB 2.597 31.135 28.738 -0.332 0.000 1.263 182 Q HN 0.768 nan 8.270 nan 0.000 0.440 183 Y N 4.217 124.345 120.300 -0.287 0.000 2.347 183 Y HA 0.180 4.738 4.550 0.014 0.000 0.339 183 Y C -0.230 175.743 175.900 0.122 0.000 1.152 183 Y CA -0.279 57.771 58.100 -0.084 0.000 1.321 183 Y CB 0.313 38.875 38.460 0.170 0.000 1.137 183 Y HN 0.874 nan 8.280 nan 0.000 0.486 184 M N 0.733 120.329 119.600 -0.007 0.000 7.319 184 M HA -0.347 4.142 4.480 0.014 0.000 0.290 184 M C -0.082 176.432 176.300 0.357 0.000 0.480 184 M CA 2.031 57.433 55.300 0.170 0.000 1.311 184 M CB -1.320 31.407 32.600 0.212 0.000 0.421 184 M HN 0.537 nan 8.290 nan 0.000 0.466 185 D N 0.741 121.307 120.400 0.276 0.000 2.369 185 D HA 0.200 4.848 4.640 0.014 0.000 0.211 185 D C -0.439 175.957 176.300 0.159 0.000 1.077 185 D CA 0.406 54.530 54.000 0.207 0.000 0.842 185 D CB 0.138 40.953 40.800 0.025 0.000 0.947 185 D HN 0.270 nan 8.370 nan 0.000 0.509 186 D N 0.544 121.061 120.400 0.195 0.000 2.264 186 D HA 0.227 4.875 4.640 0.014 0.000 0.250 186 D C -0.474 175.865 176.300 0.065 0.000 1.113 186 D CA -0.300 53.742 54.000 0.070 0.000 0.871 186 D CB 1.471 42.381 40.800 0.183 0.000 1.167 186 D HN -0.103 nan 8.370 nan 0.000 0.447 187 L N 4.166 125.325 121.223 -0.108 0.000 2.342 187 L HA 0.313 4.661 4.340 0.014 0.000 0.276 187 L C -1.618 175.180 176.870 -0.119 0.000 0.997 187 L CA -0.736 54.080 54.840 -0.041 0.000 0.838 187 L CB 0.647 42.670 42.059 -0.059 0.000 1.224 187 L HN 0.245 nan 8.230 nan 0.000 0.416 188 Y N 4.314 124.595 120.300 -0.033 0.000 2.353 188 Y HA 0.551 5.109 4.550 0.015 0.000 0.340 188 Y C 0.062 175.963 175.900 0.003 0.000 0.972 188 Y CA -0.774 57.303 58.100 -0.037 0.000 1.157 188 Y CB 1.418 39.819 38.460 -0.099 0.000 1.157 188 Y HN 0.235 nan 8.280 nan 0.000 0.495 189 V N 3.247 123.248 119.914 0.146 0.000 2.435 189 V HA 0.872 5.000 4.120 0.014 0.000 0.290 189 V C 0.347 176.581 176.094 0.233 0.000 1.030 189 V CA -0.667 61.709 62.300 0.126 0.000 0.881 189 V CB 1.325 33.172 31.823 0.039 0.000 0.983 189 V HN 0.908 nan 8.190 nan 0.000 0.445 190 G N 2.577 111.498 108.800 0.202 0.000 2.667 190 G HA2 0.800 4.768 3.960 0.014 0.000 0.298 190 G HA3 0.800 4.768 3.960 0.014 0.000 0.298 190 G C -0.828 174.180 174.900 0.180 0.000 1.377 190 G CA -0.044 45.178 45.100 0.204 0.000 0.964 190 G HN 1.096 nan 8.290 nan 0.000 0.493 191 S N -0.503 115.289 115.700 0.153 0.000 2.636 191 S HA 0.514 4.992 4.470 0.014 0.000 0.268 191 S C -1.452 173.177 174.600 0.048 0.000 1.159 191 S CA -0.748 57.530 58.200 0.130 0.000 0.815 191 S CB 2.080 65.423 63.200 0.239 0.000 1.130 191 S HN 0.272 nan 8.310 nan 0.000 0.471 192 D N 0.936 121.365 120.400 0.049 0.000 2.615 192 D HA 0.389 5.038 4.640 0.014 0.000 0.236 192 D C -0.212 176.110 176.300 0.036 0.000 1.233 192 D CA -0.015 53.997 54.000 0.021 0.000 0.829 192 D CB -0.030 40.779 40.800 0.015 0.000 1.024 192 D HN 0.431 nan 8.370 nan 0.000 0.490 193 L N 0.474 121.740 121.223 0.072 0.000 2.399 193 L HA 0.257 4.606 4.340 0.014 0.000 0.266 193 L C 0.893 177.805 176.870 0.070 0.000 1.114 193 L CA -0.799 54.093 54.840 0.087 0.000 0.804 193 L CB 0.836 42.979 42.059 0.141 0.000 1.146 193 L HN -0.254 nan 8.230 nan 0.000 0.451 194 E N 2.581 122.816 120.200 0.058 0.000 2.406 194 E HA -0.034 4.324 4.350 0.014 0.000 0.258 194 E C 1.185 177.829 176.600 0.073 0.000 1.043 194 E CA -0.148 56.279 56.400 0.046 0.000 0.929 194 E CB 0.381 30.103 29.700 0.037 0.000 0.969 194 E HN 0.442 nan 8.360 nan 0.000 0.462 195 I N 2.459 123.063 120.570 0.056 0.000 2.500 195 I HA -0.403 3.776 4.170 0.014 0.000 0.236 195 I C 1.607 177.799 176.117 0.125 0.000 0.933 195 I CA 2.459 63.808 61.300 0.082 0.000 1.250 195 I CB -2.094 35.931 38.000 0.041 0.000 0.957 195 I HN 0.539 nan 8.210 nan 0.000 0.405 196 G N 0.187 109.036 108.800 0.083 0.000 2.459 196 G HA2 -0.349 3.620 3.960 0.014 0.000 0.217 196 G HA3 -0.349 3.620 3.960 0.014 0.000 0.217 196 G C 1.528 176.476 174.900 0.080 0.000 1.183 196 G CA 1.304 46.447 45.100 0.072 0.000 0.776 196 G HN 0.557 nan 8.290 nan 0.000 0.552 197 Q N -0.206 119.643 119.800 0.082 0.000 2.167 197 Q HA -0.074 4.274 4.340 0.014 0.000 0.202 197 Q C 2.118 178.175 176.000 0.095 0.000 0.970 197 Q CA 1.819 57.667 55.803 0.074 0.000 0.855 197 Q CB -0.576 28.201 28.738 0.064 0.000 0.911 197 Q HN 0.759 nan 8.270 nan 0.000 0.438 198 H N -0.384 118.714 119.070 0.046 0.000 2.353 198 H HA -0.013 4.552 4.556 0.014 0.000 0.300 198 H C 1.960 177.326 175.328 0.063 0.000 1.090 198 H CA 2.057 58.140 56.048 0.057 0.000 1.327 198 H CB 0.069 29.861 29.762 0.051 0.000 1.383 198 H HN 0.167 nan 8.280 nan 0.000 0.508 199 R N -0.185 120.370 120.500 0.091 0.000 2.148 199 R HA -0.095 4.254 4.340 0.014 0.000 0.227 199 R C 1.898 178.201 176.300 0.005 0.000 1.103 199 R CA 1.652 57.777 56.100 0.043 0.000 0.983 199 R CB -0.092 30.262 30.300 0.091 0.000 0.874 199 R HN 0.623 nan 8.270 nan 0.000 0.451 200 T N -1.701 112.864 114.554 0.018 0.000 2.851 200 T HA 0.007 4.365 4.350 0.014 0.000 0.262 200 T C 1.773 176.488 174.700 0.024 0.000 1.043 200 T CA 0.671 62.787 62.100 0.026 0.000 1.140 200 T CB -0.065 68.823 68.868 0.033 0.000 0.872 200 T HN 0.031 nan 8.240 nan 0.000 0.446 201 K N 1.124 121.526 120.400 0.004 0.000 2.002 201 K HA 0.087 4.416 4.320 0.014 0.000 0.209 201 K C 2.133 178.759 176.600 0.044 0.000 1.048 201 K CA 1.006 57.319 56.287 0.042 0.000 0.930 201 K CB -0.794 31.718 32.500 0.020 0.000 0.714 201 K HN 0.227 nan 8.250 nan 0.000 0.438 202 I N 1.686 122.185 120.570 -0.118 0.000 2.479 202 I HA -0.263 3.915 4.170 0.014 0.000 0.258 202 I C 1.487 177.599 176.117 -0.009 0.000 1.165 202 I CA 1.575 62.807 61.300 -0.113 0.000 1.422 202 I CB -0.803 37.090 38.000 -0.178 0.000 1.087 202 I HN 0.305 nan 8.210 nan 0.000 0.441 203 E N 0.198 120.414 120.200 0.027 0.000 2.447 203 E HA -0.040 4.318 4.350 0.014 0.000 0.195 203 E C 1.840 178.502 176.600 0.103 0.000 1.028 203 E CA 0.217 56.651 56.400 0.057 0.000 0.876 203 E CB 0.310 30.038 29.700 0.047 0.000 0.885 203 E HN 0.616 nan 8.360 nan 0.000 0.500 204 E N 0.997 121.292 120.200 0.158 0.000 2.075 204 E HA -0.006 4.353 4.350 0.014 0.000 0.190 204 E C 2.195 179.022 176.600 0.379 0.000 0.969 204 E CA -0.018 56.519 56.400 0.230 0.000 0.815 204 E CB 0.063 29.888 29.700 0.208 0.000 0.776 204 E HN 0.053 nan 8.360 nan 0.000 0.457 205 L N 1.900 123.378 121.223 0.425 0.000 1.976 205 L HA -0.287 4.062 4.340 0.014 0.000 0.223 205 L C 2.273 179.175 176.870 0.053 0.000 1.081 205 L CA 1.974 56.861 54.840 0.077 0.000 0.784 205 L CB -0.394 41.505 42.059 -0.267 0.000 0.896 205 L HN 0.134 nan 8.230 nan 0.000 0.438 206 R N -0.796 119.728 120.500 0.040 0.000 2.211 206 R HA -0.202 4.147 4.340 0.014 0.000 0.240 206 R C 2.030 178.395 176.300 0.108 0.000 1.144 206 R CA 1.241 57.370 56.100 0.048 0.000 0.992 206 R CB -0.125 30.197 30.300 0.037 0.000 0.869 206 R HN 0.591 nan 8.270 nan 0.000 0.462 207 Q N -1.241 118.656 119.800 0.161 0.000 2.402 207 Q HA -0.056 4.293 4.340 0.014 0.000 0.206 207 Q C 1.555 177.709 176.000 0.257 0.000 0.919 207 Q CA 0.998 56.904 55.803 0.173 0.000 0.923 207 Q CB 0.220 29.043 28.738 0.142 0.000 1.048 207 Q HN 0.640 nan 8.270 nan 0.000 0.515 208 H N -0.242 118.958 119.070 0.217 0.000 2.448 208 H HA 0.118 4.682 4.556 0.014 0.000 0.292 208 H C 1.788 177.320 175.328 0.340 0.000 1.035 208 H CA 0.426 56.658 56.048 0.307 0.000 1.349 208 H CB 0.343 30.381 29.762 0.460 0.000 1.425 208 H HN 0.070 nan 8.280 nan 0.000 0.539 209 L N 0.428 121.881 121.223 0.384 0.000 2.156 209 L HA -0.105 4.244 4.340 0.014 0.000 0.208 209 L C 2.335 179.383 176.870 0.297 0.000 1.095 209 L CA 0.464 55.464 54.840 0.266 0.000 0.770 209 L CB -0.164 41.935 42.059 0.067 0.000 0.914 209 L HN 0.350 nan 8.230 nan 0.000 0.439 210 L N -0.411 120.953 121.223 0.235 0.000 2.056 210 L HA -0.135 4.213 4.340 0.014 0.000 0.207 210 L C 2.567 179.546 176.870 0.180 0.000 1.078 210 L CA 1.074 56.017 54.840 0.173 0.000 0.749 210 L CB -0.338 41.793 42.059 0.119 0.000 0.901 210 L HN 0.182 nan 8.230 nan 0.000 0.433 211 R N -1.125 119.488 120.500 0.188 0.000 2.397 211 R HA -0.176 4.173 4.340 0.014 0.000 0.213 211 R C 0.281 176.590 176.300 0.014 0.000 1.102 211 R CA 1.008 57.136 56.100 0.047 0.000 1.040 211 R CB -0.145 30.131 30.300 -0.040 0.000 0.844 211 R HN 0.407 nan 8.270 nan 0.000 0.478 212 W N -1.020 120.342 121.300 0.104 0.000 2.075 212 W HA 0.298 4.967 4.660 0.014 0.000 0.332 212 W C 1.022 177.598 176.519 0.096 0.000 0.905 212 W CA 0.122 57.529 57.345 0.103 0.000 2.126 212 W CB 0.822 30.367 29.460 0.140 0.000 1.143 212 W HN 0.140 nan 8.180 nan 0.000 0.542 213 G N 0.667 109.622 108.800 0.257 0.000 2.328 213 G HA2 -0.356 3.613 3.960 0.014 0.000 0.256 213 G HA3 -0.356 3.613 3.960 0.014 0.000 0.256 213 G C 0.328 175.328 174.900 0.166 0.000 1.014 213 G CA 0.246 45.459 45.100 0.189 0.000 0.620 213 G HN 0.168 nan 8.290 nan 0.000 0.530 214 L N 2.338 123.675 121.223 0.190 0.000 2.410 214 L HA 0.450 4.799 4.340 0.014 0.000 0.273 214 L C 0.611 177.541 176.870 0.100 0.000 1.152 214 L CA 0.447 55.373 54.840 0.143 0.000 0.855 214 L CB 0.930 43.078 42.059 0.150 0.000 1.129 214 L HN 0.310 nan 8.230 nan 0.000 0.463 215 T N -0.761 113.828 114.554 0.058 0.000 2.770 215 T HA 0.520 4.879 4.350 0.014 0.000 0.283 215 T C 0.012 174.714 174.700 0.002 0.000 0.988 215 T CA -0.899 61.218 62.100 0.028 0.000 0.957 215 T CB 1.399 70.270 68.868 0.006 0.000 0.930 215 T HN 0.626 nan 8.240 nan 0.000 0.443 216 T N 0.732 115.287 114.554 0.003 0.000 2.945 216 T HA 0.742 5.101 4.350 0.014 0.000 0.286 216 T C -2.596 172.089 174.700 -0.025 0.000 1.025 216 T CA -1.928 60.164 62.100 -0.013 0.000 1.039 216 T CB 1.125 69.989 68.868 -0.007 0.000 1.068 216 T HN 0.463 nan 8.240 nan 0.000 0.497 217 P HA 0.293 nan 4.420 nan 0.000 0.276 217 P C -0.592 176.716 177.300 0.013 0.000 1.252 217 P CA -0.408 62.668 63.100 -0.040 0.000 0.802 217 P CB 0.700 32.389 31.700 -0.018 0.000 1.035 218 D N 0.295 120.721 120.400 0.045 0.000 2.358 218 D HA -0.004 4.645 4.640 0.014 0.000 0.244 218 D C 1.136 177.507 176.300 0.119 0.000 1.163 218 D CA -0.195 53.864 54.000 0.098 0.000 0.945 218 D CB 1.103 41.992 40.800 0.149 0.000 1.152 218 D HN 0.206 nan 8.370 nan 0.000 0.451 219 K N 1.019 121.471 120.400 0.087 0.000 2.281 219 K HA -0.123 4.206 4.320 0.014 0.000 0.203 219 K C 1.398 178.038 176.600 0.068 0.000 1.046 219 K CA 1.425 57.756 56.287 0.072 0.000 0.938 219 K CB 0.163 32.698 32.500 0.058 0.000 0.737 219 K HN 0.196 nan 8.250 nan 0.000 0.458 220 K N -1.005 119.441 120.400 0.077 0.000 2.305 220 K HA -0.024 4.304 4.320 0.014 0.000 0.199 220 K C 1.069 177.624 176.600 -0.074 0.000 1.047 220 K CA 0.897 57.182 56.287 -0.003 0.000 0.976 220 K CB 0.061 32.541 32.500 -0.033 0.000 0.765 220 K HN 0.375 nan 8.250 nan 0.000 0.474 221 H N 0.350 119.430 119.070 0.016 0.000 2.622 221 H HA 0.167 4.732 4.556 0.014 0.000 0.269 221 H C 0.793 176.132 175.328 0.018 0.000 0.977 221 H CA -0.195 55.861 56.048 0.014 0.000 1.179 221 H CB 0.427 30.192 29.762 0.005 0.000 1.458 221 H HN 0.124 nan 8.280 nan 0.000 0.531 222 Q N 0.982 120.857 119.800 0.126 0.000 3.244 222 Q HA 0.081 4.429 4.340 0.014 0.000 0.189 222 Q C -0.386 175.668 176.000 0.091 0.000 1.197 222 Q CA 0.694 56.551 55.803 0.091 0.000 1.312 222 Q CB 0.438 29.225 28.738 0.081 0.000 1.394 222 Q HN 0.238 nan 8.270 nan 0.000 0.724 223 K N 0.120 120.588 120.400 0.112 0.000 2.561 223 K HA 0.345 4.673 4.320 0.014 0.000 0.254 223 K C -1.394 175.339 176.600 0.223 0.000 0.942 223 K CA -0.328 56.059 56.287 0.165 0.000 0.818 223 K CB 1.955 34.587 32.500 0.220 0.000 1.306 223 K HN 0.395 nan 8.250 nan 0.000 0.435 224 E N 1.535 121.763 120.200 0.048 0.000 2.433 224 E HA 0.402 4.760 4.350 0.014 0.000 0.273 224 E C -2.700 173.531 176.600 -0.615 0.000 0.950 224 E CA -2.352 53.943 56.400 -0.175 0.000 0.796 224 E CB 1.984 31.648 29.700 -0.061 0.000 1.330 224 E HN 0.240 nan 8.360 nan 0.000 0.455 225 P HA -0.017 nan 4.420 nan 0.000 0.267 225 P C -2.305 174.835 177.300 -0.266 0.000 1.195 225 P CA -0.386 62.309 63.100 -0.675 0.000 0.773 225 P CB -0.237 31.270 31.700 -0.321 0.000 0.837 226 P HA 0.269 nan 4.420 nan 0.000 0.277 226 P C -1.107 176.064 177.300 -0.216 0.000 1.240 226 P CA -0.073 62.914 63.100 -0.189 0.000 0.798 226 P CB 0.577 32.218 31.700 -0.099 0.000 0.979 227 F N 0.525 120.512 119.950 0.062 0.000 2.422 227 F HA 0.366 4.902 4.527 0.014 0.000 0.333 227 F C 0.758 176.653 175.800 0.157 0.000 1.095 227 F CA -0.711 57.367 58.000 0.129 0.000 1.038 227 F CB 1.144 40.238 39.000 0.157 0.000 1.156 227 F HN 0.037 nan 8.300 nan 0.000 0.483 228 L N 3.114 124.575 121.223 0.396 0.000 2.504 228 L HA 0.210 4.558 4.340 0.014 0.000 0.249 228 L C -1.363 175.720 176.870 0.355 0.000 1.120 228 L CA -0.323 54.703 54.840 0.310 0.000 0.997 228 L CB 0.320 42.500 42.059 0.203 0.000 1.349 228 L HN 0.638 nan 8.230 nan 0.000 0.439 229 W N 5.550 126.964 121.300 0.190 0.000 2.329 229 W HA 0.479 5.147 4.660 0.013 0.000 0.312 229 W C 0.178 176.802 176.519 0.175 0.000 1.054 229 W CA -1.002 56.412 57.345 0.116 0.000 1.245 229 W CB 0.890 30.357 29.460 0.012 0.000 1.255 229 W HN 0.313 nan 8.180 nan 0.000 0.436 230 M N 6.783 126.204 119.600 -0.298 0.000 3.740 230 M HA -0.214 4.274 4.480 0.014 0.000 0.160 230 M C 1.237 177.348 176.300 -0.315 0.000 1.480 230 M CA 1.652 56.696 55.300 -0.428 0.000 1.002 230 M CB -1.333 30.791 32.600 -0.794 0.000 1.322 230 M HN 1.054 nan 8.290 nan 0.000 0.434 231 G N 1.184 109.817 108.800 -0.278 0.000 2.356 231 G HA2 -0.267 3.701 3.960 0.014 0.000 0.296 231 G HA3 -0.267 3.701 3.960 0.014 0.000 0.296 231 G C -0.550 174.335 174.900 -0.025 0.000 1.022 231 G CA 0.704 45.630 45.100 -0.291 0.000 0.961 231 G HN 0.786 nan 8.290 nan 0.000 0.510 232 Y N -1.782 118.738 120.300 0.367 0.000 2.655 232 Y HA 0.626 5.184 4.550 0.013 0.000 0.336 232 Y C 0.140 176.233 175.900 0.321 0.000 1.154 232 Y CA -1.150 57.211 58.100 0.436 0.000 1.055 232 Y CB 1.855 40.609 38.460 0.489 0.000 1.295 232 Y HN 0.095 nan 8.280 nan 0.000 0.465 233 E N 2.178 122.677 120.200 0.498 0.000 2.460 233 E HA 0.386 4.745 4.350 0.014 0.000 0.249 233 E C -1.974 174.674 176.600 0.080 0.000 0.962 233 E CA -0.264 56.259 56.400 0.206 0.000 0.787 233 E CB 0.757 30.519 29.700 0.103 0.000 1.341 233 E HN 0.483 nan 8.360 nan 0.000 0.407 234 L N 5.386 126.685 121.223 0.127 0.000 2.261 234 L HA 0.380 4.729 4.340 0.014 0.000 0.289 234 L C 0.183 177.054 176.870 0.001 0.000 1.059 234 L CA -0.560 54.381 54.840 0.168 0.000 0.816 234 L CB 0.277 42.519 42.059 0.305 0.000 1.191 234 L HN 0.436 nan 8.230 nan 0.000 0.431 235 H N 3.300 122.514 119.070 0.241 0.000 2.544 235 H HA 0.262 4.826 4.556 0.014 0.000 0.342 235 H C -1.674 173.787 175.328 0.223 0.000 1.185 235 H CA -2.200 53.924 56.048 0.127 0.000 1.264 235 H CB 1.397 31.195 29.762 0.058 0.000 1.607 235 H HN 0.259 nan 8.280 nan 0.000 0.550 236 P HA -0.145 nan 4.420 nan 0.000 0.218 236 P C 0.678 178.153 177.300 0.293 0.000 1.148 236 P CA 1.555 64.757 63.100 0.170 0.000 0.822 236 P CB 0.357 32.093 31.700 0.059 0.000 0.784 237 D N -1.749 118.845 120.400 0.324 0.000 2.423 237 D HA 0.030 4.679 4.640 0.014 0.000 0.208 237 D C 0.623 177.043 176.300 0.200 0.000 1.068 237 D CA 0.435 54.617 54.000 0.304 0.000 0.860 237 D CB -0.082 40.771 40.800 0.088 0.000 0.992 237 D HN 0.263 nan 8.370 nan 0.000 0.504 238 K N -0.921 119.550 120.400 0.119 0.000 2.533 238 K HA 0.474 4.803 4.320 0.014 0.000 0.272 238 K C -1.129 175.481 176.600 0.017 0.000 0.985 238 K CA -1.099 55.055 56.287 -0.221 0.000 0.876 238 K CB 2.005 34.305 32.500 -0.334 0.000 1.452 238 K HN 0.120 nan 8.250 nan 0.000 0.439 239 W N 0.396 121.547 121.300 -0.249 0.000 3.205 239 W HA 0.787 5.455 4.660 0.013 0.000 0.336 239 W C -1.324 175.229 176.519 0.056 0.000 1.171 239 W CA -0.839 56.476 57.345 -0.051 0.000 1.035 239 W CB 0.986 30.384 29.460 -0.105 0.000 1.500 239 W HN 0.917 nan 8.180 nan 0.000 0.602 240 T N -0.530 114.068 114.554 0.074 0.000 2.631 240 T HA 0.317 4.676 4.350 0.014 0.000 0.294 240 T C -1.596 173.318 174.700 0.357 0.000 1.881 240 T CA -0.081 61.850 62.100 -0.281 0.000 0.964 240 T CB 0.439 69.223 68.868 -0.140 0.000 1.962 240 T HN 1.065 nan 8.240 nan 0.000 0.496 241 V N 1.111 121.171 119.914 0.243 0.000 2.617 241 V HA 0.672 4.800 4.120 0.014 0.000 0.298 241 V C 0.587 176.899 176.094 0.363 0.000 1.048 241 V CA -0.808 61.753 62.300 0.435 0.000 0.964 241 V CB 1.031 33.024 31.823 0.284 0.000 1.004 241 V HN 1.012 nan 8.190 nan 0.000 0.466 242 Q N 3.354 123.367 119.800 0.355 0.000 2.414 242 Q HA 0.162 4.511 4.340 0.014 0.000 0.288 242 Q C -2.051 174.065 176.000 0.194 0.000 1.086 242 Q CA -0.900 55.039 55.803 0.227 0.000 0.943 242 Q CB 0.030 28.856 28.738 0.147 0.000 1.282 242 Q HN 0.693 nan 8.270 nan 0.000 0.438 243 P HA -0.063 nan 4.420 nan 0.000 0.261 243 P C -0.945 176.408 177.300 0.089 0.000 1.183 243 P CA 0.851 64.021 63.100 0.116 0.000 0.761 243 P CB 0.298 32.052 31.700 0.090 0.000 0.785 244 I N 4.724 125.339 120.570 0.076 0.000 2.382 244 I HA 0.287 4.466 4.170 0.014 0.000 0.286 244 I C -0.562 175.564 176.117 0.016 0.000 1.002 244 I CA -1.213 60.116 61.300 0.048 0.000 1.135 244 I CB 1.783 39.822 38.000 0.066 0.000 1.288 244 I HN 0.120 nan 8.210 nan 0.000 0.448 245 V N 6.781 126.707 119.914 0.019 0.000 2.417 245 V HA 0.541 4.670 4.120 0.014 0.000 0.291 245 V C -0.507 175.607 176.094 0.033 0.000 1.024 245 V CA -0.653 61.657 62.300 0.017 0.000 0.861 245 V CB 1.422 33.253 31.823 0.013 0.000 0.985 245 V HN 0.621 nan 8.190 nan 0.000 0.436 246 L N 6.245 127.497 121.223 0.049 0.000 2.305 246 L HA 0.497 4.845 4.340 0.014 0.000 0.281 246 L C -1.805 175.132 176.870 0.112 0.000 1.085 246 L CA -1.428 53.479 54.840 0.112 0.000 0.813 246 L CB 0.820 42.949 42.059 0.117 0.000 1.157 246 L HN 0.472 nan 8.230 nan 0.000 0.436 247 P HA 0.021 nan 4.420 nan 0.000 0.272 247 P C -0.093 177.253 177.300 0.076 0.000 1.254 247 P CA -0.177 62.907 63.100 -0.027 0.000 0.795 247 P CB 0.606 32.135 31.700 -0.284 0.000 1.022 248 E N -0.579 119.618 120.200 -0.004 0.000 2.887 248 E HA 0.087 4.445 4.350 0.014 0.000 0.206 248 E C -0.415 176.202 176.600 0.029 0.000 0.983 248 E CA -0.175 56.273 56.400 0.079 0.000 1.141 248 E CB -0.393 29.336 29.700 0.047 0.000 1.061 248 E HN 0.194 nan 8.360 nan 0.000 0.468 249 K N 0.310 120.614 120.400 -0.160 0.000 2.457 249 K HA -0.067 4.262 4.320 0.014 0.000 0.269 249 K C 0.111 176.710 176.600 -0.002 0.000 0.969 249 K CA 0.707 56.838 56.287 -0.260 0.000 0.921 249 K CB 0.441 32.470 32.500 -0.784 0.000 0.940 249 K HN 0.117 nan 8.250 nan 0.000 0.517 250 D N -0.475 119.915 120.400 -0.016 0.000 2.422 250 D HA -0.030 4.618 4.640 0.014 0.000 0.218 250 D C 0.113 176.483 176.300 0.117 0.000 1.047 250 D CA 0.687 54.732 54.000 0.076 0.000 0.885 250 D CB 0.561 41.379 40.800 0.030 0.000 1.035 250 D HN 0.312 nan 8.370 nan 0.000 0.502 251 S N 0.338 116.052 115.700 0.023 0.000 2.669 251 S HA 0.366 4.844 4.470 0.014 0.000 0.315 251 S C -1.584 173.001 174.600 -0.025 0.000 1.106 251 S CA -0.716 57.515 58.200 0.051 0.000 1.107 251 S CB 0.130 63.330 63.200 0.000 0.000 0.990 251 S HN -0.019 nan 8.310 nan 0.000 0.471 252 W N 3.166 124.461 121.300 -0.008 0.000 2.391 252 W HA 0.461 5.131 4.660 0.016 0.000 0.311 252 W C 0.731 177.245 176.519 -0.008 0.000 1.087 252 W CA -0.447 56.893 57.345 -0.008 0.000 1.209 252 W CB 1.362 30.817 29.460 -0.009 0.000 1.273 252 W HN 0.393 nan 8.180 nan 0.000 0.482 253 T N 1.713 116.371 114.554 0.175 0.000 2.874 253 T HA 0.087 4.445 4.350 0.014 0.000 0.281 253 T C 1.284 176.058 174.700 0.123 0.000 0.994 253 T CA -0.609 61.556 62.100 0.108 0.000 1.015 253 T CB 1.550 70.444 68.868 0.044 0.000 1.028 253 T HN 0.251 nan 8.240 nan 0.000 0.523 254 V N 2.278 122.239 119.914 0.078 0.000 2.469 254 V HA -0.177 3.951 4.120 0.014 0.000 0.251 254 V C 2.565 178.699 176.094 0.067 0.000 1.064 254 V CA 1.718 64.057 62.300 0.065 0.000 1.066 254 V CB -0.606 31.240 31.823 0.039 0.000 0.667 254 V HN 0.790 nan 8.190 nan 0.000 0.461 255 N N 0.080 118.814 118.700 0.056 0.000 2.135 255 N HA -0.170 4.579 4.740 0.014 0.000 0.186 255 N C 1.566 177.117 175.510 0.068 0.000 1.027 255 N CA 1.625 54.702 53.050 0.045 0.000 0.849 255 N CB -0.102 38.397 38.487 0.021 0.000 1.002 255 N HN 0.465 nan 8.380 nan 0.000 0.425 256 D N 1.143 121.597 120.400 0.089 0.000 2.104 256 D HA -0.129 4.520 4.640 0.014 0.000 0.194 256 D C 2.121 178.586 176.300 0.274 0.000 0.994 256 D CA 0.762 54.839 54.000 0.128 0.000 0.830 256 D CB -0.193 40.649 40.800 0.070 0.000 0.959 256 D HN 0.391 nan 8.370 nan 0.000 0.452 257 I N 0.933 121.685 120.570 0.303 0.000 2.226 257 I HA -0.277 3.902 4.170 0.014 0.000 0.245 257 I C 2.579 178.760 176.117 0.107 0.000 1.100 257 I CA 1.089 62.514 61.300 0.208 0.000 1.374 257 I CB -0.207 37.858 38.000 0.110 0.000 1.057 257 I HN -0.011 nan 8.210 nan 0.000 0.413 258 Q N 0.498 120.348 119.800 0.083 0.000 2.124 258 Q HA -0.212 4.137 4.340 0.014 0.000 0.202 258 Q C 2.182 178.212 176.000 0.051 0.000 0.977 258 Q CA 1.330 57.164 55.803 0.051 0.000 0.850 258 Q CB 0.010 28.771 28.738 0.037 0.000 0.901 258 Q HN 0.484 nan 8.270 nan 0.000 0.429 259 K N 0.223 120.662 120.400 0.064 0.000 2.103 259 K HA -0.114 4.215 4.320 0.014 0.000 0.204 259 K C 2.079 178.721 176.600 0.070 0.000 1.052 259 K CA 0.601 56.918 56.287 0.050 0.000 0.945 259 K CB -0.090 32.433 32.500 0.038 0.000 0.722 259 K HN 0.084 nan 8.250 nan 0.000 0.443 260 L N 1.123 122.419 121.223 0.121 0.000 1.994 260 L HA -0.171 4.177 4.340 0.014 0.000 0.208 260 L C 2.056 178.967 176.870 0.068 0.000 1.071 260 L CA 1.452 56.370 54.840 0.131 0.000 0.745 260 L CB -0.371 41.807 42.059 0.199 0.000 0.892 260 L HN -0.134 nan 8.230 nan 0.000 0.431 261 V N 0.397 120.340 119.914 0.047 0.000 2.380 261 V HA -0.273 3.856 4.120 0.014 0.000 0.251 261 V C 2.560 178.683 176.094 0.048 0.000 1.063 261 V CA 1.852 64.170 62.300 0.029 0.000 1.055 261 V CB -1.627 30.206 31.823 0.018 0.000 0.657 261 V HN 0.694 nan 8.190 nan 0.000 0.455 262 G N -0.410 108.420 108.800 0.050 0.000 2.414 262 G HA2 -0.209 3.760 3.960 0.014 0.000 0.215 262 G HA3 -0.209 3.760 3.960 0.014 0.000 0.215 262 G C 1.659 176.606 174.900 0.079 0.000 1.188 262 G CA 0.706 45.837 45.100 0.053 0.000 0.783 262 G HN 0.473 nan 8.290 nan 0.000 0.537 263 K N -0.073 120.368 120.400 0.068 0.000 2.097 263 K HA 0.146 4.474 4.320 0.014 0.000 0.205 263 K C 2.502 179.194 176.600 0.153 0.000 1.050 263 K CA 0.435 56.781 56.287 0.097 0.000 0.938 263 K CB -0.270 32.264 32.500 0.057 0.000 0.718 263 K HN 0.225 nan 8.250 nan 0.000 0.442 264 L N 1.385 122.667 121.223 0.098 0.000 2.079 264 L HA -0.242 4.106 4.340 0.014 0.000 0.210 264 L C 1.933 178.869 176.870 0.111 0.000 1.081 264 L CA 1.344 56.230 54.840 0.077 0.000 0.752 264 L CB -0.512 41.568 42.059 0.034 0.000 0.896 264 L HN 0.327 nan 8.230 nan 0.000 0.433 265 N N -1.014 117.766 118.700 0.133 0.000 2.188 265 N HA -0.241 4.508 4.740 0.014 0.000 0.184 265 N C 1.753 177.394 175.510 0.219 0.000 1.018 265 N CA 1.144 54.283 53.050 0.148 0.000 0.858 265 N CB -0.192 38.377 38.487 0.137 0.000 0.989 265 N HN 0.500 nan 8.380 nan 0.000 0.426 266 W N 2.476 123.804 121.300 0.048 0.000 2.317 266 W HA -0.251 4.419 4.660 0.015 0.000 0.318 266 W C 2.246 178.833 176.519 0.114 0.000 1.227 266 W CA 1.704 59.083 57.345 0.057 0.000 1.269 266 W CB -0.180 29.284 29.460 0.007 0.000 1.155 266 W HN 0.029 nan 8.180 nan 0.000 0.484 267 A N 0.746 123.682 122.820 0.192 0.000 1.948 267 A HA -0.251 4.077 4.320 0.014 0.000 0.220 267 A C 1.955 179.606 177.584 0.110 0.000 1.177 267 A CA 2.345 54.466 52.037 0.140 0.000 0.636 267 A CB -1.262 17.814 19.000 0.126 0.000 0.815 267 A HN 0.362 nan 8.150 nan 0.000 0.449 268 S N 0.243 115.993 115.700 0.083 0.000 2.413 268 S HA -0.326 4.152 4.470 0.014 0.000 0.237 268 S C 2.009 176.620 174.600 0.018 0.000 1.044 268 S CA 1.847 60.081 58.200 0.057 0.000 1.024 268 S CB -0.519 62.718 63.200 0.062 0.000 0.829 268 S HN 0.935 nan 8.310 nan 0.000 0.475 269 Q N -0.303 119.501 119.800 0.007 0.000 2.369 269 Q HA 0.080 4.428 4.340 0.014 0.000 0.206 269 Q C 1.720 177.782 176.000 0.103 0.000 0.963 269 Q CA 1.052 56.892 55.803 0.060 0.000 0.894 269 Q CB -0.082 28.706 28.738 0.084 0.000 0.965 269 Q HN 0.583 nan 8.270 nan 0.000 0.475 270 I N -1.566 118.995 120.570 -0.014 0.000 4.578 270 I HA 0.206 4.384 4.170 0.014 0.000 0.312 270 I C -0.689 175.252 176.117 -0.294 0.000 1.224 270 I CA -0.496 60.682 61.300 -0.202 0.000 1.318 270 I CB 0.933 38.636 38.000 -0.494 0.000 1.388 270 I HN -0.017 nan 8.210 nan 0.000 0.461 271 Y N 3.788 124.030 120.300 -0.097 0.000 2.383 271 Y HA 0.477 5.034 4.550 0.013 0.000 0.344 271 Y C -2.172 173.694 175.900 -0.057 0.000 0.986 271 Y CA -2.490 55.564 58.100 -0.076 0.000 1.175 271 Y CB 0.184 38.611 38.460 -0.054 0.000 1.152 271 Y HN 0.059 nan 8.280 nan 0.000 0.511 272 P HA 0.228 nan 4.420 nan 0.000 0.278 272 P C 0.615 177.946 177.300 0.052 0.000 1.238 272 P CA 0.256 63.373 63.100 0.028 0.000 0.794 272 P CB 1.166 32.868 31.700 0.004 0.000 0.955 273 G N 1.766 110.588 108.800 0.035 0.000 2.162 273 G HA2 -0.213 3.755 3.960 0.014 0.000 0.260 273 G HA3 -0.213 3.755 3.960 0.014 0.000 0.260 273 G C 0.239 175.154 174.900 0.024 0.000 0.976 273 G CA -0.502 44.616 45.100 0.029 0.000 0.655 273 G HN 0.445 nan 8.290 nan 0.000 0.533 274 I N 0.942 121.533 120.570 0.035 0.000 2.648 274 I HA 0.248 4.426 4.170 0.014 0.000 0.284 274 I C 0.688 176.812 176.117 0.012 0.000 1.153 274 I CA 0.601 61.910 61.300 0.017 0.000 1.426 274 I CB 0.818 38.833 38.000 0.025 0.000 1.381 274 I HN 0.103 nan 8.210 nan 0.000 0.571 275 K N 5.336 125.733 120.400 -0.005 0.000 2.371 275 K HA 0.488 4.817 4.320 0.014 0.000 0.251 275 K C 0.041 176.629 176.600 -0.020 0.000 0.934 275 K CA -0.495 55.787 56.287 -0.009 0.000 0.798 275 K CB 2.916 35.405 32.500 -0.018 0.000 1.204 275 K HN 0.410 nan 8.250 nan 0.000 0.427 276 V N -1.217 118.687 119.914 -0.016 0.000 3.330 276 V HA 0.188 4.316 4.120 0.014 0.000 0.309 276 V C 1.697 177.772 176.094 -0.033 0.000 1.481 276 V CA -0.188 62.096 62.300 -0.026 0.000 1.068 276 V CB 0.252 32.069 31.823 -0.009 0.000 0.935 276 V HN 0.747 nan 8.190 nan 0.000 0.453 277 R N 0.735 121.217 120.500 -0.030 0.000 2.113 277 R HA -0.192 4.157 4.340 0.014 0.000 0.231 277 R C 2.356 178.630 176.300 -0.043 0.000 1.129 277 R CA 2.737 58.817 56.100 -0.032 0.000 0.915 277 R CB -0.264 30.017 30.300 -0.032 0.000 0.837 277 R HN 0.542 nan 8.270 nan 0.000 0.430 278 Q N 0.616 120.384 119.800 -0.053 0.000 2.096 278 Q HA -0.148 4.201 4.340 0.014 0.000 0.208 278 Q C 1.503 177.454 176.000 -0.080 0.000 0.993 278 Q CA 1.217 56.981 55.803 -0.065 0.000 0.862 278 Q CB -0.663 28.030 28.738 -0.074 0.000 0.915 278 Q HN 0.362 nan 8.270 nan 0.000 0.416 282 L N 1.596 122.796 121.223 -0.039 0.000 2.313 282 L HA 0.059 4.407 4.340 0.014 0.000 0.214 282 L C 1.688 178.550 176.870 -0.014 0.000 1.119 282 L CA 0.802 55.622 54.840 -0.033 0.000 0.809 282 L CB -0.100 41.927 42.059 -0.052 0.000 0.933 282 L HN 0.131 nan 8.230 nan 0.000 0.449 283 L N -0.664 120.553 121.223 -0.011 0.000 2.552 283 L HA 0.010 4.358 4.340 0.014 0.000 0.227 283 L C 0.966 177.836 176.870 -0.001 0.000 1.146 283 L CA 0.044 54.884 54.840 -0.000 0.000 0.858 283 L CB -0.413 41.647 42.059 0.001 0.000 0.969 283 L HN 0.140 nan 8.230 nan 0.000 0.451 284 R N 0.538 121.035 120.500 -0.005 0.000 2.522 284 R HA 0.155 4.503 4.340 0.014 0.000 0.284 284 R C 1.345 177.644 176.300 -0.001 0.000 1.032 284 R CA 0.726 56.823 56.100 -0.004 0.000 1.049 284 R CB 0.118 30.414 30.300 -0.008 0.000 0.956 284 R HN 0.277 nan 8.270 nan 0.000 0.422 285 G N 1.962 110.762 108.800 0.000 0.000 2.205 285 G HA2 -0.378 3.591 3.960 0.014 0.000 0.269 285 G HA3 -0.378 3.591 3.960 0.014 0.000 0.269 285 G C 0.396 175.299 174.900 0.004 0.000 0.977 285 G CA 0.843 45.944 45.100 0.002 0.000 0.652 285 G HN 0.792 nan 8.290 nan 0.000 0.539 286 T N -1.227 113.330 114.554 0.006 0.000 2.939 286 T HA 0.363 4.722 4.350 0.014 0.000 0.312 286 T C 1.169 175.874 174.700 0.008 0.000 1.064 286 T CA 0.988 63.093 62.100 0.009 0.000 1.136 286 T CB 1.068 69.943 68.868 0.012 0.000 1.035 286 T HN 0.803 nan 8.240 nan 0.000 0.538 287 K N 0.704 121.109 120.400 0.009 0.000 2.355 287 K HA 0.667 4.996 4.320 0.014 0.000 0.198 287 K C 0.320 176.924 176.600 0.007 0.000 1.039 287 K CA -0.079 56.212 56.287 0.007 0.000 1.075 287 K CB 0.649 33.152 32.500 0.006 0.000 0.870 287 K HN 0.853 nan 8.250 nan 0.000 0.540 288 A N 0.224 123.050 122.820 0.010 0.000 2.605 288 A HA 0.451 4.780 4.320 0.014 0.000 0.294 288 A C -0.487 177.104 177.584 0.012 0.000 1.062 288 A CA -0.740 51.302 52.037 0.009 0.000 0.682 288 A CB 0.598 19.603 19.000 0.007 0.000 1.278 288 A HN 0.029 nan 8.150 nan 0.000 0.410 289 L N 1.163 122.392 121.223 0.010 0.000 2.549 289 L HA -0.034 4.315 4.340 0.014 0.000 0.230 289 L C 2.295 179.174 176.870 0.015 0.000 1.162 289 L CA 2.649 57.497 54.840 0.013 0.000 0.834 289 L CB -0.574 41.490 42.059 0.008 0.000 0.947 289 L HN 0.964 nan 8.230 nan 0.000 0.452 290 T N -5.405 109.156 114.554 0.012 0.000 3.044 290 T HA 0.097 4.456 4.350 0.014 0.000 0.260 290 T C 0.714 175.424 174.700 0.017 0.000 1.019 290 T CA -0.451 61.656 62.100 0.011 0.000 0.921 290 T CB -0.115 68.755 68.868 0.003 0.000 1.053 290 T HN 0.268 nan 8.240 nan 0.000 0.533 291 E N 1.867 122.079 120.200 0.021 0.000 2.415 291 E HA 0.267 4.625 4.350 0.014 0.000 0.263 291 E C -0.666 175.957 176.600 0.038 0.000 0.995 291 E CA -0.354 56.061 56.400 0.024 0.000 0.915 291 E CB 0.700 30.413 29.700 0.022 0.000 0.951 291 E HN 0.143 nan 8.360 nan 0.000 0.449 292 V N 5.691 125.628 119.914 0.038 0.000 2.607 292 V HA 0.214 4.342 4.120 0.014 0.000 0.289 292 V C 0.004 176.133 176.094 0.059 0.000 1.053 292 V CA -0.322 62.013 62.300 0.058 0.000 0.996 292 V CB 1.079 32.931 31.823 0.048 0.000 0.995 292 V HN 0.546 nan 8.190 nan 0.000 0.476 293 I N 6.592 127.212 120.570 0.082 0.000 2.439 293 I HA 0.412 4.590 4.170 0.014 0.000 0.285 293 I C -2.161 173.994 176.117 0.063 0.000 1.021 293 I CA -1.968 59.367 61.300 0.059 0.000 1.091 293 I CB 1.980 40.007 38.000 0.044 0.000 1.242 293 I HN 0.480 nan 8.210 nan 0.000 0.439 294 P HA 0.166 nan 4.420 nan 0.000 0.271 294 P C -0.578 176.722 177.300 0.000 0.000 1.216 294 P CA -0.280 62.843 63.100 0.037 0.000 0.776 294 P CB 0.904 32.619 31.700 0.025 0.000 0.881 295 L N 2.551 123.764 121.223 -0.017 0.000 2.410 295 L HA 0.122 4.470 4.340 0.014 0.000 0.273 295 L C 1.328 178.163 176.870 -0.058 0.000 1.152 295 L CA 0.016 54.806 54.840 -0.083 0.000 0.855 295 L CB 0.141 42.111 42.059 -0.149 0.000 1.129 295 L HN 0.423 nan 8.230 nan 0.000 0.463 296 T N 1.578 116.091 114.554 -0.067 0.000 2.748 296 T HA -0.062 4.296 4.350 0.014 0.000 0.304 296 T C 1.224 175.892 174.700 -0.052 0.000 1.041 296 T CA -0.279 61.791 62.100 -0.050 0.000 1.033 296 T CB 1.020 69.857 68.868 -0.052 0.000 0.995 296 T HN 0.696 nan 8.240 nan 0.000 0.536 297 E N 0.208 120.385 120.200 -0.039 0.000 2.106 297 E HA -0.162 4.196 4.350 0.014 0.000 0.192 297 E C 1.600 178.174 176.600 -0.044 0.000 0.984 297 E CA 1.224 57.603 56.400 -0.036 0.000 0.806 297 E CB 0.102 29.787 29.700 -0.025 0.000 0.750 297 E HN 0.565 nan 8.360 nan 0.000 0.458 298 E N 0.027 120.198 120.200 -0.047 0.000 2.208 298 E HA -0.052 4.307 4.350 0.014 0.000 0.193 298 E C 1.645 178.204 176.600 -0.069 0.000 0.988 298 E CA 0.910 57.280 56.400 -0.051 0.000 0.828 298 E CB -0.056 29.618 29.700 -0.045 0.000 0.763 298 E HN 0.354 nan 8.360 nan 0.000 0.478 299 A N 1.077 123.845 122.820 -0.088 0.000 1.897 299 A HA -0.159 4.169 4.320 0.014 0.000 0.215 299 A C 1.943 179.441 177.584 -0.144 0.000 1.181 299 A CA 1.098 53.058 52.037 -0.128 0.000 0.620 299 A CB -0.225 18.679 19.000 -0.159 0.000 0.821 299 A HN 0.041 nan 8.150 nan 0.000 0.443 300 E N -0.367 119.762 120.200 -0.119 0.000 2.110 300 E HA -0.158 4.200 4.350 0.014 0.000 0.193 300 E C 1.927 178.482 176.600 -0.075 0.000 0.988 300 E CA 0.899 57.238 56.400 -0.100 0.000 0.804 300 E CB -0.358 29.304 29.700 -0.063 0.000 0.745 300 E HN 0.492 nan 8.360 nan 0.000 0.458 301 L N 1.179 122.364 121.223 -0.063 0.000 2.093 301 L HA -0.157 4.191 4.340 0.014 0.000 0.208 301 L C 2.360 179.197 176.870 -0.055 0.000 1.085 301 L CA 1.542 56.352 54.840 -0.049 0.000 0.755 301 L CB -0.234 41.800 42.059 -0.041 0.000 0.904 301 L HN 0.101 nan 8.230 nan 0.000 0.435 302 E N -0.653 119.504 120.200 -0.070 0.000 2.047 302 E HA -0.215 4.143 4.350 0.014 0.000 0.191 302 E C 2.331 178.882 176.600 -0.081 0.000 0.987 302 E CA 0.845 57.202 56.400 -0.072 0.000 0.799 302 E CB -0.117 29.534 29.700 -0.083 0.000 0.752 302 E HN 0.433 nan 8.360 nan 0.000 0.449 303 L N 0.237 121.394 121.223 -0.110 0.000 2.083 303 L HA -0.168 4.180 4.340 0.014 0.000 0.209 303 L C 2.392 179.226 176.870 -0.061 0.000 1.083 303 L CA 1.268 56.040 54.840 -0.113 0.000 0.752 303 L CB -0.326 41.626 42.059 -0.178 0.000 0.899 303 L HN 0.233 nan 8.230 nan 0.000 0.433 304 A N -0.583 122.208 122.820 -0.050 0.000 1.898 304 A HA -0.268 4.061 4.320 0.014 0.000 0.216 304 A C 2.114 179.680 177.584 -0.030 0.000 1.181 304 A CA 1.747 53.767 52.037 -0.029 0.000 0.620 304 A CB -0.490 18.495 19.000 -0.024 0.000 0.819 304 A HN 0.505 nan 8.150 nan 0.000 0.442 305 E N -0.091 120.088 120.200 -0.035 0.000 2.007 305 E HA -0.222 4.137 4.350 0.014 0.000 0.194 305 E C 1.902 178.479 176.600 -0.039 0.000 0.999 305 E CA 1.341 57.722 56.400 -0.032 0.000 0.811 305 E CB -0.143 29.539 29.700 -0.031 0.000 0.762 305 E HN 0.555 nan 8.360 nan 0.000 0.450 306 N N 0.609 119.280 118.700 -0.048 0.000 2.060 306 N HA -0.237 4.511 4.740 0.014 0.000 0.195 306 N C 1.800 177.264 175.510 -0.076 0.000 1.028 306 N CA 1.122 54.134 53.050 -0.063 0.000 0.861 306 N CB -0.463 37.987 38.487 -0.061 0.000 1.029 306 N HN 0.150 nan 8.380 nan 0.000 0.428 307 R N 0.861 121.330 120.500 -0.050 0.000 2.105 307 R HA -0.120 4.229 4.340 0.014 0.000 0.239 307 R C 1.618 177.890 176.300 -0.046 0.000 1.135 307 R CA 1.182 57.259 56.100 -0.039 0.000 0.967 307 R CB 0.139 30.432 30.300 -0.010 0.000 0.861 307 R HN 0.197 nan 8.270 nan 0.000 0.442 308 E N 0.626 120.803 120.200 -0.037 0.000 2.006 308 E HA -0.171 4.188 4.350 0.014 0.000 0.192 308 E C 2.076 178.655 176.600 -0.036 0.000 0.993 308 E CA 1.175 57.558 56.400 -0.027 0.000 0.808 308 E CB -0.400 29.290 29.700 -0.018 0.000 0.764 308 E HN 0.368 nan 8.360 nan 0.000 0.449 309 I N 1.201 121.746 120.570 -0.042 0.000 2.181 309 I HA -0.340 3.839 4.170 0.014 0.000 0.247 309 I C 2.444 178.486 176.117 -0.126 0.000 1.081 309 I CA 1.208 62.489 61.300 -0.031 0.000 1.340 309 I CB -0.371 37.608 38.000 -0.035 0.000 1.036 309 I HN 0.085 nan 8.210 nan 0.000 0.417 310 L N -0.104 120.961 121.223 -0.262 0.000 2.141 310 L HA -0.163 4.186 4.340 0.014 0.000 0.209 310 L C 2.531 179.306 176.870 -0.157 0.000 1.094 310 L CA 0.851 55.441 54.840 -0.417 0.000 0.763 310 L CB -0.625 41.242 42.059 -0.321 0.000 0.908 310 L HN 0.172 nan 8.230 nan 0.000 0.437 311 K N 0.521 120.883 120.400 -0.063 0.000 2.147 311 K HA -0.066 4.262 4.320 0.014 0.000 0.205 311 K C 0.456 177.078 176.600 0.036 0.000 1.049 311 K CA 0.774 57.057 56.287 -0.007 0.000 0.936 311 K CB -0.156 32.342 32.500 -0.004 0.000 0.722 311 K HN 0.317 nan 8.250 nan 0.000 0.446 312 E N 1.593 121.833 120.200 0.067 0.000 2.257 312 E HA 0.154 4.512 4.350 0.014 0.000 0.278 312 E C -2.393 174.315 176.600 0.179 0.000 1.049 312 E CA -2.406 54.053 56.400 0.099 0.000 0.876 312 E CB 0.457 30.216 29.700 0.098 0.000 1.035 312 E HN -0.001 nan 8.360 nan 0.000 0.419 313 P HA 0.064 nan 4.420 nan 0.000 0.287 313 P C -0.630 176.647 177.300 -0.038 0.000 1.294 313 P CA -0.360 62.807 63.100 0.111 0.000 0.776 313 P CB 0.861 32.610 31.700 0.081 0.000 0.889 314 V N 2.126 121.912 119.914 -0.213 0.000 2.495 314 V HA 0.721 4.850 4.120 0.014 0.000 0.298 314 V C -0.659 175.117 176.094 -0.529 0.000 1.031 314 V CA -0.779 61.221 62.300 -0.499 0.000 0.871 314 V CB 1.147 32.551 31.823 -0.697 0.000 0.988 314 V HN 0.631 nan 8.190 nan 0.000 0.432 315 H N 3.107 121.950 119.070 -0.379 0.000 2.616 315 H HA 0.940 5.506 4.556 0.015 0.000 0.353 315 H C 0.111 175.104 175.328 -0.557 0.000 1.170 315 H CA -0.479 55.291 56.048 -0.463 0.000 1.212 315 H CB 1.758 31.366 29.762 -0.257 0.000 1.653 315 H HN 0.976 nan 8.280 nan 0.000 0.537 316 G N 0.420 108.799 108.800 -0.703 0.000 2.420 316 G HA2 0.476 4.444 3.960 0.014 0.000 0.331 316 G HA3 0.476 4.444 3.960 0.014 0.000 0.331 316 G C -0.912 173.950 174.900 -0.065 0.000 1.168 316 G CA -0.612 44.218 45.100 -0.451 0.000 0.936 316 G HN 0.662 nan 8.290 nan 0.000 0.479 317 V N 1.259 121.242 119.914 0.116 0.000 3.262 317 V HA 0.653 4.782 4.120 0.014 0.000 0.313 317 V C -0.498 175.608 176.094 0.020 0.000 1.070 317 V CA -0.861 61.444 62.300 0.009 0.000 1.049 317 V CB 1.262 33.125 31.823 0.066 0.000 1.157 317 V HN 0.571 nan 8.190 nan 0.000 0.454 318 Y N 1.190 121.641 120.300 0.253 0.000 2.334 318 Y HA 0.309 4.868 4.550 0.015 0.000 0.325 318 Y C 0.010 176.051 175.900 0.234 0.000 1.308 318 Y CA -0.398 57.839 58.100 0.229 0.000 1.389 318 Y CB 0.351 38.901 38.460 0.151 0.000 1.328 318 Y HN 0.627 nan 8.280 nan 0.000 0.532 319 Y N 1.582 122.072 120.300 0.317 0.000 2.465 319 Y HA 0.090 4.648 4.550 0.014 0.000 0.331 319 Y C -0.128 175.832 175.900 0.100 0.000 1.102 319 Y CA -0.516 57.684 58.100 0.167 0.000 1.358 319 Y CB 0.464 39.083 38.460 0.266 0.000 1.213 319 Y HN 0.515 nan 8.280 nan 0.000 0.525 320 D N 9.103 129.361 120.400 -0.237 0.000 2.493 320 D HA 0.251 4.900 4.640 0.014 0.000 0.235 320 D C -1.945 173.937 176.300 -0.697 0.000 1.117 320 D CA -2.590 51.208 54.000 -0.338 0.000 0.930 320 D CB 1.417 42.133 40.800 -0.140 0.000 1.010 320 D HN 0.385 nan 8.370 nan 0.000 0.514 321 P HA -0.218 nan 4.420 nan 0.000 0.218 321 P C 1.262 178.349 177.300 -0.354 0.000 1.147 321 P CA 1.273 63.891 63.100 -0.803 0.000 0.827 321 P CB 0.231 31.690 31.700 -0.401 0.000 0.778 322 S N -2.544 112.999 115.700 -0.261 0.000 2.436 322 S HA 0.006 4.485 4.470 0.014 0.000 0.228 322 S C 0.932 175.463 174.600 -0.115 0.000 1.014 322 S CA 0.511 58.626 58.200 -0.142 0.000 0.950 322 S CB -0.433 62.705 63.200 -0.105 0.000 0.784 322 S HN 0.086 nan 8.310 nan 0.000 0.504 323 K N 1.647 121.964 120.400 -0.138 0.000 2.095 323 K HA 0.368 4.697 4.320 0.014 0.000 0.252 323 K C -0.794 175.756 176.600 -0.083 0.000 0.977 323 K CA -0.719 55.513 56.287 -0.092 0.000 0.900 323 K CB 0.540 32.994 32.500 -0.075 0.000 1.060 323 K HN 0.191 nan 8.250 nan 0.000 0.449 324 D N 1.274 121.625 120.400 -0.082 0.000 2.360 324 D HA 0.163 4.811 4.640 0.014 0.000 0.242 324 D C -0.066 176.129 176.300 -0.176 0.000 1.184 324 D CA 0.069 54.004 54.000 -0.108 0.000 0.930 324 D CB 0.832 41.565 40.800 -0.112 0.000 1.161 324 D HN 0.157 nan 8.370 nan 0.000 0.447 325 L N 1.823 122.896 121.223 -0.250 0.000 2.307 325 L HA 0.390 4.739 4.340 0.014 0.000 0.284 325 L C -0.331 176.245 176.870 -0.490 0.000 1.023 325 L CA -0.697 53.892 54.840 -0.418 0.000 0.810 325 L CB 1.288 43.051 42.059 -0.492 0.000 1.231 325 L HN 0.110 nan 8.230 nan 0.000 0.423 326 I N 2.832 122.997 120.570 -0.675 0.000 2.436 326 I HA 0.543 4.721 4.170 0.014 0.000 0.289 326 I C -0.016 175.550 176.117 -0.919 0.000 1.010 326 I CA -0.516 60.286 61.300 -0.831 0.000 1.098 326 I CB 1.737 39.085 38.000 -1.087 0.000 1.266 326 I HN 0.545 nan 8.210 nan 0.000 0.434 327 A N 5.199 127.574 122.820 -0.741 0.000 2.318 327 A HA 0.708 5.036 4.320 0.014 0.000 0.324 327 A C -0.492 176.939 177.584 -0.254 0.000 1.170 327 A CA -0.516 51.206 52.037 -0.525 0.000 0.810 327 A CB 1.464 19.983 19.000 -0.801 0.000 1.198 327 A HN 0.779 nan 8.150 nan 0.000 0.484 328 E N 1.956 122.131 120.200 -0.041 0.000 2.222 328 E HA 0.669 5.027 4.350 0.014 0.000 0.267 328 E C -1.428 175.296 176.600 0.206 0.000 0.884 328 E CA -0.439 56.017 56.400 0.095 0.000 0.764 328 E CB 1.322 31.107 29.700 0.141 0.000 1.169 328 E HN 0.625 nan 8.360 nan 0.000 0.413 329 I N 3.411 124.100 120.570 0.197 0.000 2.465 329 I HA 0.330 4.508 4.170 0.014 0.000 0.291 329 I C -0.813 175.461 176.117 0.261 0.000 1.014 329 I CA -0.923 60.522 61.300 0.242 0.000 1.093 329 I CB 1.874 39.955 38.000 0.134 0.000 1.267 329 I HN 0.452 nan 8.210 nan 0.000 0.431 330 Q N 4.156 124.138 119.800 0.304 0.000 2.413 330 Q HA 0.432 4.780 4.340 0.014 0.000 0.276 330 Q C -0.811 175.322 176.000 0.222 0.000 1.099 330 Q CA -0.892 55.052 55.803 0.236 0.000 0.814 330 Q CB 2.477 31.298 28.738 0.138 0.000 1.379 330 Q HN 0.339 nan 8.270 nan 0.000 0.436 331 K N 1.518 121.913 120.400 -0.009 0.000 2.284 331 K HA 0.064 4.393 4.320 0.014 0.000 0.287 331 K C 0.274 176.725 176.600 -0.249 0.000 1.081 331 K CA 0.112 56.120 56.287 -0.466 0.000 0.910 331 K CB 0.608 32.727 32.500 -0.634 0.000 1.088 331 K HN 0.697 nan 8.250 nan 0.000 0.478 332 Q N 2.612 122.284 119.800 -0.214 0.000 2.389 332 Q HA 0.071 4.419 4.340 0.014 0.000 0.204 332 Q C 0.202 176.122 176.000 -0.134 0.000 0.944 332 Q CA 0.589 56.329 55.803 -0.106 0.000 0.908 332 Q CB 0.442 29.158 28.738 -0.036 0.000 1.002 332 Q HN 0.902 nan 8.270 nan 0.000 0.493 333 G N -0.184 108.480 108.800 -0.226 0.000 2.348 333 G HA2 0.001 3.970 3.960 0.014 0.000 0.296 333 G HA3 0.001 3.970 3.960 0.014 0.000 0.296 333 G C -1.957 172.796 174.900 -0.246 0.000 1.258 333 G CA -0.855 44.138 45.100 -0.177 0.000 0.868 333 G HN 0.134 nan 8.290 nan 0.000 0.488 334 Q N 0.080 119.787 119.800 -0.154 0.000 2.288 334 Q HA 0.439 4.787 4.340 0.014 0.000 0.258 334 Q C 1.282 177.217 176.000 -0.109 0.000 0.957 334 Q CA 1.026 56.748 55.803 -0.134 0.000 0.919 334 Q CB 0.570 29.264 28.738 -0.073 0.000 1.185 334 Q HN 2.158 nan 8.270 nan 0.000 0.408 335 G N 3.163 111.914 108.800 -0.081 0.000 2.245 335 G HA2 -0.302 3.667 3.960 0.014 0.000 0.264 335 G HA3 -0.302 3.667 3.960 0.014 0.000 0.264 335 G C 0.012 174.952 174.900 0.067 0.000 0.985 335 G CA 0.528 45.666 45.100 0.064 0.000 0.625 335 G HN 0.563 nan 8.290 nan 0.000 0.536 336 Q N -0.719 118.978 119.800 -0.171 0.000 2.271 336 Q HA 0.661 5.010 4.340 0.014 0.000 0.258 336 Q C -0.927 174.887 176.000 -0.310 0.000 0.936 336 Q CA -0.345 55.401 55.803 -0.095 0.000 0.909 336 Q CB 0.888 29.581 28.738 -0.075 0.000 1.253 336 Q HN 0.419 nan 8.270 nan 0.000 0.440 337 W N 0.961 122.370 121.300 0.181 0.000 2.998 337 W HA 0.522 5.193 4.660 0.019 0.000 0.335 337 W C -0.713 175.930 176.519 0.208 0.000 1.110 337 W CA -0.759 56.692 57.345 0.176 0.000 1.230 337 W CB 1.661 31.224 29.460 0.171 0.000 1.405 337 W HN 0.489 nan 8.180 nan 0.000 0.493 338 T N 0.193 114.969 114.554 0.370 0.000 2.829 338 T HA 0.779 5.137 4.350 0.014 0.000 0.280 338 T C -1.067 173.813 174.700 0.300 0.000 0.999 338 T CA -0.683 61.564 62.100 0.244 0.000 0.983 338 T CB 1.325 70.268 68.868 0.124 0.000 0.968 338 T HN 0.422 nan 8.240 nan 0.000 0.446 339 Y N 0.049 120.449 120.300 0.167 0.000 2.609 339 Y HA 0.794 5.351 4.550 0.012 0.000 0.342 339 Y C -1.097 174.877 175.900 0.124 0.000 1.058 339 Y CA -1.364 56.819 58.100 0.139 0.000 1.055 339 Y CB 1.773 40.309 38.460 0.126 0.000 1.292 339 Y HN 0.757 nan 8.280 nan 0.000 0.476 340 Q N 2.148 122.098 119.800 0.249 0.000 2.295 340 Q HA 0.482 4.830 4.340 0.014 0.000 0.268 340 Q C -2.019 174.082 176.000 0.168 0.000 1.010 340 Q CA -0.661 55.239 55.803 0.162 0.000 0.856 340 Q CB 2.668 31.489 28.738 0.138 0.000 1.349 340 Q HN 0.900 nan 8.270 nan 0.000 0.412 341 I N 3.730 124.382 120.570 0.137 0.000 2.336 341 I HA 0.496 4.675 4.170 0.014 0.000 0.292 341 I C -0.850 175.224 176.117 -0.072 0.000 0.991 341 I CA -0.702 60.541 61.300 -0.094 0.000 1.227 341 I CB 0.722 38.695 38.000 -0.046 0.000 1.366 341 I HN 0.615 nan 8.210 nan 0.000 0.466 342 Y N 3.038 123.205 120.300 -0.221 0.000 2.571 342 Y HA 0.534 5.091 4.550 0.011 0.000 0.341 342 Y C -0.079 175.679 175.900 -0.236 0.000 1.076 342 Y CA -1.018 56.962 58.100 -0.200 0.000 1.029 342 Y CB 1.088 39.440 38.460 -0.179 0.000 1.308 342 Y HN 0.501 nan 8.280 nan 0.000 0.461 343 Q N 0.462 120.291 119.800 0.049 0.000 2.387 343 Q HA 0.194 4.543 4.340 0.014 0.000 0.212 343 Q C -0.417 175.638 176.000 0.092 0.000 0.925 343 Q CA 0.312 56.103 55.803 -0.019 0.000 0.901 343 Q CB 0.908 29.617 28.738 -0.049 0.000 1.020 343 Q HN 0.747 nan 8.270 nan 0.000 0.545 344 E N 1.689 121.955 120.200 0.111 0.000 2.175 344 E HA 0.223 4.582 4.350 0.014 0.000 0.278 344 E C -2.546 174.055 176.600 0.001 0.000 0.969 344 E CA -2.605 53.832 56.400 0.061 0.000 0.796 344 E CB 1.337 31.054 29.700 0.028 0.000 1.104 344 E HN -0.164 nan 8.360 nan 0.000 0.395 345 P HA -0.189 nan 4.420 nan 0.000 0.247 345 P C -0.873 176.315 177.300 -0.187 0.000 1.103 345 P CA 0.903 63.932 63.100 -0.117 0.000 0.797 345 P CB -0.382 31.393 31.700 0.125 0.000 0.710 346 F N 0.715 120.031 119.950 -1.056 0.000 3.056 346 F HA -0.260 4.274 4.527 0.011 0.000 0.266 346 F C 0.983 176.541 175.800 -0.402 0.000 0.957 346 F CA 1.015 58.522 58.000 -0.820 0.000 0.894 346 F CB -1.805 36.916 39.000 -0.465 0.000 0.832 346 F HN 0.319 nan 8.300 nan 0.000 0.745 347 K N 1.252 121.523 120.400 -0.215 0.000 2.533 347 K HA 0.254 4.583 4.320 0.014 0.000 0.207 347 K C 0.179 176.795 176.600 0.027 0.000 1.052 347 K CA -0.608 55.649 56.287 -0.050 0.000 1.030 347 K CB 0.242 32.734 32.500 -0.015 0.000 1.522 347 K HN 0.036 nan 8.250 nan 0.000 0.543 348 N N 2.242 120.964 118.700 0.036 0.000 2.236 348 N HA -0.110 4.639 4.740 0.014 0.000 0.238 348 N C 0.707 176.308 175.510 0.152 0.000 1.244 348 N CA 0.366 53.482 53.050 0.109 0.000 0.848 348 N CB 0.541 39.066 38.487 0.062 0.000 1.094 348 N HN 0.431 nan 8.380 nan 0.000 0.448 349 L N 0.235 121.586 121.223 0.213 0.000 2.577 349 L HA 0.296 4.644 4.340 0.014 0.000 0.225 349 L C 0.850 178.036 176.870 0.527 0.000 1.053 349 L CA 0.722 55.764 54.840 0.336 0.000 0.866 349 L CB 0.080 42.272 42.059 0.222 0.000 1.132 349 L HN 0.584 nan 8.230 nan 0.000 0.486 350 K N -1.342 119.291 120.400 0.388 0.000 2.658 350 K HA 0.503 4.832 4.320 0.014 0.000 0.293 350 K C -1.436 175.294 176.600 0.218 0.000 1.026 350 K CA -0.131 56.407 56.287 0.418 0.000 0.871 350 K CB 1.717 34.471 32.500 0.424 0.000 1.524 350 K HN -0.065 nan 8.250 nan 0.000 0.400 351 T N -1.695 112.921 114.554 0.103 0.000 2.731 351 T HA 0.879 5.238 4.350 0.014 0.000 0.300 351 T C -0.279 174.183 174.700 -0.396 0.000 1.283 351 T CA -0.290 61.724 62.100 -0.143 0.000 1.005 351 T CB 1.757 70.565 68.868 -0.100 0.000 1.420 351 T HN 0.917 nan 8.240 nan 0.000 0.503 352 G N -0.124 108.174 108.800 -0.837 0.000 2.349 352 G HA2 0.560 4.529 3.960 0.014 0.000 0.294 352 G HA3 0.560 4.529 3.960 0.014 0.000 0.294 352 G C -2.022 172.589 174.900 -0.482 0.000 1.380 352 G CA -0.969 43.725 45.100 -0.677 0.000 0.811 352 G HN 0.799 nan 8.290 nan 0.000 0.519 353 K N -1.409 119.005 120.400 0.023 0.000 2.312 353 K HA 0.739 5.067 4.320 0.014 0.000 0.236 353 K C -1.834 175.059 176.600 0.488 0.000 1.079 353 K CA -1.001 55.429 56.287 0.238 0.000 0.900 353 K CB 2.451 35.044 32.500 0.155 0.000 1.297 353 K HN 0.590 nan 8.250 nan 0.000 0.498 354 Y N -0.586 119.891 120.300 0.295 0.000 2.252 354 Y HA 0.337 4.894 4.550 0.013 0.000 0.318 354 Y C -1.014 175.051 175.900 0.275 0.000 1.220 354 Y CA -0.428 57.832 58.100 0.267 0.000 1.207 354 Y CB 0.770 39.379 38.460 0.250 0.000 1.244 354 Y HN 0.614 nan 8.280 nan 0.000 0.404 355 A N 4.569 127.317 122.820 -0.121 0.000 2.035 355 A HA 0.231 4.560 4.320 0.014 0.000 0.208 355 A C 0.929 178.395 177.584 -0.198 0.000 1.206 355 A CA -0.103 51.904 52.037 -0.049 0.000 0.773 355 A CB 0.039 19.022 19.000 -0.028 0.000 0.878 355 A HN 0.514 nan 8.150 nan 0.000 0.469 356 R N 0.829 121.027 120.500 -0.502 0.000 3.651 356 R HA -0.145 4.204 4.340 0.014 0.000 0.201 356 R C -0.449 175.756 176.300 -0.159 0.000 0.627 356 R CA 0.663 56.508 56.100 -0.425 0.000 0.952 356 R CB -0.749 29.098 30.300 -0.756 0.000 1.005 356 R HN 0.592 nan 8.270 nan 0.000 0.327 357 M N 6.715 126.286 119.600 -0.049 0.000 2.044 357 M HA 0.235 4.724 4.480 0.014 0.000 0.333 357 M C -0.413 175.898 176.300 0.018 0.000 1.004 357 M CA -0.509 54.805 55.300 0.024 0.000 0.954 357 M CB 0.654 33.268 32.600 0.024 0.000 1.468 357 M HN 0.312 nan 8.290 nan 0.000 0.414 358 R N 3.796 124.323 120.500 0.046 0.000 2.220 358 R HA 0.615 4.963 4.340 0.014 0.000 0.340 358 R C 0.138 176.467 176.300 0.049 0.000 1.076 358 R CA -0.119 56.010 56.100 0.048 0.000 0.920 358 R CB 0.443 30.786 30.300 0.072 0.000 1.062 358 R HN 0.957 nan 8.270 nan 0.000 0.469 359 G N 1.243 110.055 108.800 0.019 0.000 2.697 359 G HA2 -0.077 3.891 3.960 0.014 0.000 0.686 359 G HA3 -0.077 3.891 3.960 0.014 0.000 0.686 359 G C 0.474 175.306 174.900 -0.115 0.000 1.179 359 G CA -0.481 44.612 45.100 -0.011 0.000 0.765 359 G HN 0.554 nan 8.290 nan 0.000 0.649 360 A N 1.498 124.140 122.820 -0.296 0.000 1.978 360 A HA 0.178 4.507 4.320 0.014 0.000 0.220 360 A C 1.120 178.399 177.584 -0.508 0.000 1.170 360 A CA 2.252 53.998 52.037 -0.486 0.000 0.636 360 A CB -0.462 18.102 19.000 -0.726 0.000 0.810 360 A HN 1.180 nan 8.150 nan 0.000 0.448 361 H N -2.523 116.587 119.070 0.065 0.000 2.797 361 H HA 0.704 5.268 4.556 0.013 0.000 0.372 361 H C -0.487 174.880 175.328 0.064 0.000 1.168 361 H CA 0.176 56.257 56.048 0.056 0.000 1.163 361 H CB 1.407 31.203 29.762 0.057 0.000 1.778 361 H HN 0.166 nan 8.280 nan 0.000 0.551 362 T N 0.759 115.406 114.554 0.155 0.000 2.676 362 T HA 0.254 4.612 4.350 0.014 0.000 0.308 362 T C -1.759 172.929 174.700 -0.020 0.000 1.740 362 T CA -0.933 61.203 62.100 0.060 0.000 0.982 362 T CB 1.282 70.177 68.868 0.045 0.000 1.724 362 T HN 0.959 nan 8.240 nan 0.000 0.497 363 N N 0.603 119.202 118.700 -0.168 0.000 2.262 363 N HA 0.470 5.218 4.740 0.014 0.000 0.295 363 N C 0.172 175.570 175.510 -0.187 0.000 1.161 363 N CA -0.646 52.274 53.050 -0.216 0.000 0.767 363 N CB 1.117 39.333 38.487 -0.452 0.000 1.499 363 N HN 0.440 nan 8.380 nan 0.000 0.476 364 D N 0.316 120.708 120.400 -0.012 0.000 2.172 364 D HA -0.144 4.505 4.640 0.014 0.000 0.196 364 D C 1.612 177.867 176.300 -0.075 0.000 0.999 364 D CA 1.208 55.311 54.000 0.172 0.000 0.856 364 D CB -0.156 40.824 40.800 0.299 0.000 0.934 364 D HN 0.392 nan 8.370 nan 0.000 0.453 365 V N 0.673 120.394 119.914 -0.322 0.000 2.255 365 V HA -0.275 3.853 4.120 0.014 0.000 0.247 365 V C 2.441 178.207 176.094 -0.546 0.000 1.051 365 V CA 1.917 63.934 62.300 -0.472 0.000 1.018 365 V CB -0.468 30.868 31.823 -0.812 0.000 0.641 365 V HN 0.183 nan 8.190 nan 0.000 0.445 366 K N -0.246 119.708 120.400 -0.744 0.000 2.026 366 K HA -0.264 4.065 4.320 0.014 0.000 0.208 366 K C 2.353 178.780 176.600 -0.289 0.000 1.048 366 K CA 1.986 57.988 56.287 -0.475 0.000 0.929 366 K CB -0.215 32.014 32.500 -0.451 0.000 0.713 366 K HN 0.494 nan 8.250 nan 0.000 0.439 367 Q N 0.301 119.962 119.800 -0.232 0.000 2.124 367 Q HA -0.173 4.175 4.340 0.014 0.000 0.202 367 Q C 2.122 177.781 176.000 -0.569 0.000 0.977 367 Q CA 1.352 57.054 55.803 -0.169 0.000 0.850 367 Q CB -0.060 28.757 28.738 0.133 0.000 0.901 367 Q HN 0.342 nan 8.270 nan 0.000 0.429 368 L N 0.092 120.865 121.223 -0.750 0.000 2.093 368 L HA -0.116 4.233 4.340 0.014 0.000 0.208 368 L C 2.078 178.467 176.870 -0.802 0.000 1.085 368 L CA 2.015 56.166 54.840 -1.149 0.000 0.755 368 L CB -0.770 40.774 42.059 -0.858 0.000 0.904 368 L HN 0.102 nan 8.230 nan 0.000 0.435 369 T N -0.400 113.849 114.554 -0.507 0.000 2.833 369 T HA -0.165 4.193 4.350 0.014 0.000 0.269 369 T C 1.659 176.115 174.700 -0.406 0.000 1.054 369 T CA 1.781 63.661 62.100 -0.367 0.000 1.135 369 T CB -0.171 68.639 68.868 -0.097 0.000 0.869 369 T HN 0.508 nan 8.240 nan 0.000 0.466 370 E N 0.883 120.843 120.200 -0.400 0.000 2.112 370 E HA 0.083 4.441 4.350 0.014 0.000 0.190 370 E C 2.588 178.826 176.600 -0.603 0.000 0.979 370 E CA 0.712 56.915 56.400 -0.330 0.000 0.814 370 E CB -0.191 29.439 29.700 -0.117 0.000 0.762 370 E HN 0.433 nan 8.360 nan 0.000 0.460 371 A N 1.129 123.326 122.820 -1.038 0.000 1.917 371 A HA -0.196 4.133 4.320 0.014 0.000 0.219 371 A C 2.489 179.579 177.584 -0.824 0.000 1.182 371 A CA 1.430 52.645 52.037 -1.370 0.000 0.633 371 A CB -0.798 17.382 19.000 -1.366 0.000 0.819 371 A HN 0.132 nan 8.150 nan 0.000 0.448 372 V N -0.448 118.992 119.914 -0.790 0.000 2.407 372 V HA -0.257 3.871 4.120 0.014 0.000 0.248 372 V C 2.701 178.459 176.094 -0.561 0.000 1.055 372 V CA 2.285 64.052 62.300 -0.889 0.000 1.049 372 V CB -0.731 30.451 31.823 -1.069 0.000 0.662 372 V HN 0.651 nan 8.190 nan 0.000 0.455 373 Q N 0.739 120.295 119.800 -0.408 0.000 2.083 373 Q HA -0.153 4.195 4.340 0.014 0.000 0.198 373 Q C 2.233 178.144 176.000 -0.148 0.000 0.969 373 Q CA 1.927 57.598 55.803 -0.220 0.000 0.838 373 Q CB -0.411 28.239 28.738 -0.146 0.000 0.900 373 Q HN 0.672 nan 8.270 nan 0.000 0.436 374 K N -0.009 120.286 120.400 -0.174 0.000 2.009 374 K HA -0.157 4.172 4.320 0.014 0.000 0.210 374 K C 1.978 178.511 176.600 -0.111 0.000 1.049 374 K CA 1.768 58.010 56.287 -0.076 0.000 0.929 374 K CB -0.433 32.082 32.500 0.024 0.000 0.714 374 K HN 0.299 nan 8.250 nan 0.000 0.440 375 I N 1.394 121.834 120.570 -0.216 0.000 2.264 375 I HA -0.260 3.918 4.170 0.014 0.000 0.248 375 I C 2.134 178.262 176.117 0.019 0.000 1.111 375 I CA 1.600 62.793 61.300 -0.178 0.000 1.382 375 I CB -0.508 37.378 38.000 -0.189 0.000 1.060 375 I HN 0.343 nan 8.210 nan 0.000 0.418 376 T N -0.154 114.443 114.554 0.070 0.000 2.821 376 T HA -0.138 4.221 4.350 0.014 0.000 0.267 376 T C 1.888 176.605 174.700 0.030 0.000 1.046 376 T CA 1.906 64.065 62.100 0.099 0.000 1.139 376 T CB -0.314 68.593 68.868 0.066 0.000 0.871 376 T HN 0.379 nan 8.240 nan 0.000 0.454 377 T N 1.509 116.061 114.554 -0.004 0.000 2.857 377 T HA -0.039 4.319 4.350 0.014 0.000 0.266 377 T C 1.878 176.555 174.700 -0.039 0.000 1.048 377 T CA 0.974 63.067 62.100 -0.012 0.000 1.139 377 T CB -0.131 68.731 68.868 -0.009 0.000 0.874 377 T HN 0.491 nan 8.240 nan 0.000 0.455 378 E N 0.977 121.145 120.200 -0.053 0.000 2.031 378 E HA -0.134 4.225 4.350 0.014 0.000 0.193 378 E C 2.362 178.846 176.600 -0.194 0.000 0.994 378 E CA 1.304 57.636 56.400 -0.113 0.000 0.800 378 E CB -0.022 29.626 29.700 -0.086 0.000 0.752 378 E HN 0.371 nan 8.360 nan 0.000 0.447 379 S N 0.775 116.434 115.700 -0.069 0.000 2.370 379 S HA -0.159 4.319 4.470 0.014 0.000 0.226 379 S C 1.983 176.568 174.600 -0.024 0.000 1.033 379 S CA 1.086 59.321 58.200 0.057 0.000 1.011 379 S CB -0.246 63.089 63.200 0.225 0.000 0.852 379 S HN 0.317 nan 8.310 nan 0.000 0.457 380 I N 1.105 121.660 120.570 -0.024 0.000 2.361 380 I HA -0.115 4.063 4.170 0.014 0.000 0.251 380 I C 2.101 178.170 176.117 -0.079 0.000 1.133 380 I CA 0.950 62.235 61.300 -0.024 0.000 1.413 380 I CB -0.495 37.505 38.000 -0.001 0.000 1.073 380 I HN 0.189 nan 8.210 nan 0.000 0.424 381 V N 1.067 120.902 119.914 -0.132 0.000 2.407 381 V HA -0.198 3.931 4.120 0.014 0.000 0.245 381 V C 2.222 178.157 176.094 -0.266 0.000 1.041 381 V CA 1.552 63.759 62.300 -0.155 0.000 1.040 381 V CB -0.065 31.673 31.823 -0.141 0.000 0.671 381 V HN 0.280 nan 8.190 nan 0.000 0.455 382 I N -1.524 118.752 120.570 -0.490 0.000 2.296 382 I HA -0.123 4.056 4.170 0.014 0.000 0.242 382 I C 2.038 177.678 176.117 -0.795 0.000 1.087 382 I CA 1.427 62.236 61.300 -0.818 0.000 1.393 382 I CB -0.238 36.836 38.000 -1.544 0.000 1.093 382 I HN 0.388 nan 8.210 nan 0.000 0.421 383 W N 0.500 121.606 121.300 -0.324 0.000 3.127 383 W HA 0.358 5.026 4.660 0.014 0.000 0.344 383 W C 1.494 177.863 176.519 -0.250 0.000 1.151 383 W CA 0.651 57.702 57.345 -0.490 0.000 1.765 383 W CB -0.392 28.592 29.460 -0.793 0.000 1.085 383 W HN 0.390 nan 8.180 nan 0.000 0.596 384 G N 2.047 110.847 108.800 0.000 0.000 2.184 384 G HA2 -0.313 3.655 3.960 0.014 0.000 0.264 384 G HA3 -0.313 3.655 3.960 0.014 0.000 0.264 384 G C 0.258 175.196 174.900 0.063 0.000 0.975 384 G CA 1.002 46.123 45.100 0.035 0.000 0.642 384 G HN 0.374 nan 8.290 nan 0.000 0.536 385 K N -0.989 119.460 120.400 0.082 0.000 2.533 385 K HA 0.725 5.053 4.320 0.014 0.000 0.272 385 K C -0.494 176.135 176.600 0.048 0.000 0.985 385 K CA -0.389 55.937 56.287 0.064 0.000 0.876 385 K CB 1.245 33.784 32.500 0.066 0.000 1.452 385 K HN 0.418 nan 8.250 nan 0.000 0.439 386 T N -0.280 114.286 114.554 0.020 0.000 2.767 386 T HA 0.415 4.773 4.350 0.014 0.000 0.284 386 T C -1.882 172.757 174.700 -0.101 0.000 0.973 386 T CA -1.594 60.502 62.100 -0.006 0.000 0.996 386 T CB 0.888 69.781 68.868 0.041 0.000 0.927 386 T HN 0.505 nan 8.240 nan 0.000 0.456 387 P HA 0.258 nan 4.420 nan 0.000 0.272 387 P C -0.850 176.186 177.300 -0.440 0.000 1.240 387 P CA -0.650 62.189 63.100 -0.436 0.000 0.791 387 P CB 0.788 32.077 31.700 -0.685 0.000 0.978 388 K N 1.075 121.242 120.400 -0.387 0.000 2.248 388 K HA 0.386 4.714 4.320 0.014 0.000 0.281 388 K C -0.318 176.088 176.600 -0.324 0.000 1.054 388 K CA -0.223 55.923 56.287 -0.235 0.000 0.903 388 K CB 0.243 32.640 32.500 -0.172 0.000 1.077 388 K HN 0.294 nan 8.250 nan 0.000 0.474 389 F N 2.043 121.923 119.950 -0.117 0.000 2.379 389 F HA 0.299 4.833 4.527 0.012 0.000 0.332 389 F C 0.682 176.471 175.800 -0.019 0.000 1.096 389 F CA -0.431 57.504 58.000 -0.109 0.000 1.105 389 F CB 1.140 40.051 39.000 -0.147 0.000 1.189 389 F HN 0.116 nan 8.300 nan 0.000 0.515 390 K N 5.199 125.698 120.400 0.166 0.000 2.507 390 K HA 0.522 4.850 4.320 0.014 0.000 0.253 390 K C -1.365 175.319 176.600 0.140 0.000 0.969 390 K CA -0.413 55.961 56.287 0.143 0.000 0.908 390 K CB 1.659 34.190 32.500 0.052 0.000 1.127 390 K HN 0.519 nan 8.250 nan 0.000 0.437 391 L N 3.731 125.054 121.223 0.167 0.000 2.346 391 L HA 0.466 4.815 4.340 0.014 0.000 0.274 391 L C -2.019 174.937 176.870 0.143 0.000 1.007 391 L CA -2.262 52.596 54.840 0.029 0.000 0.818 391 L CB 1.959 43.819 42.059 -0.332 0.000 1.284 391 L HN 0.344 nan 8.230 nan 0.000 0.424 392 P HA 0.210 nan 4.420 nan 0.000 0.218 392 P C -0.642 176.876 177.300 0.365 0.000 1.793 392 P CA 0.409 63.651 63.100 0.238 0.000 0.941 392 P CB 0.344 32.152 31.700 0.180 0.000 1.919 393 I N -0.398 120.460 120.570 0.480 0.000 2.841 393 I HA 0.272 4.451 4.170 0.014 0.000 0.298 393 I C -1.290 175.003 176.117 0.293 0.000 1.304 393 I CA -1.012 60.435 61.300 0.245 0.000 1.019 393 I CB 3.007 40.990 38.000 -0.028 0.000 1.282 393 I HN -0.124 nan 8.210 nan 0.000 0.432 394 Q N 5.592 125.397 119.800 0.009 0.000 2.241 394 Q HA 0.349 4.697 4.340 0.014 0.000 0.254 394 Q C 0.449 176.622 176.000 0.289 0.000 0.917 394 Q CA -0.912 54.843 55.803 -0.080 0.000 0.919 394 Q CB 1.974 30.464 28.738 -0.414 0.000 1.237 394 Q HN 0.484 nan 8.270 nan 0.000 0.434 395 K N 2.032 122.638 120.400 0.344 0.000 2.097 395 K HA -0.317 4.012 4.320 0.014 0.000 0.214 395 K C 1.628 178.456 176.600 0.379 0.000 1.052 395 K CA 2.510 59.020 56.287 0.372 0.000 0.932 395 K CB -0.099 32.425 32.500 0.041 0.000 0.716 395 K HN 0.789 nan 8.250 nan 0.000 0.455 396 E N 0.427 120.751 120.200 0.207 0.000 2.150 396 E HA -0.102 4.257 4.350 0.014 0.000 0.193 396 E C 1.670 178.386 176.600 0.194 0.000 0.985 396 E CA 1.504 58.010 56.400 0.176 0.000 0.814 396 E CB -0.322 29.425 29.700 0.078 0.000 0.752 396 E HN 0.111 nan 8.360 nan 0.000 0.466 397 T N 0.052 114.717 114.554 0.184 0.000 2.812 397 T HA -0.141 4.217 4.350 0.014 0.000 0.264 397 T C 1.060 175.915 174.700 0.259 0.000 1.042 397 T CA 1.234 63.430 62.100 0.160 0.000 1.140 397 T CB -0.426 68.500 68.868 0.096 0.000 0.870 397 T HN 0.408 nan 8.240 nan 0.000 0.445 398 W N 1.936 123.342 121.300 0.176 0.000 2.380 398 W HA -0.043 4.622 4.660 0.009 0.000 0.317 398 W C 2.359 179.109 176.519 0.384 0.000 1.196 398 W CA 1.235 58.712 57.345 0.220 0.000 1.307 398 W CB -0.334 29.240 29.460 0.189 0.000 1.157 398 W HN 0.228 nan 8.180 nan 0.000 0.483 399 E N -0.967 119.687 120.200 0.756 0.000 2.284 399 E HA -0.256 4.102 4.350 0.014 0.000 0.200 399 E C 1.910 178.655 176.600 0.241 0.000 1.008 399 E CA 1.802 58.627 56.400 0.709 0.000 0.829 399 E CB -0.116 29.937 29.700 0.588 0.000 0.744 399 E HN 0.210 nan 8.360 nan 0.000 0.491 400 T N -0.377 114.285 114.554 0.180 0.000 2.894 400 T HA -0.105 4.254 4.350 0.014 0.000 0.258 400 T C 1.053 175.780 174.700 0.045 0.000 1.043 400 T CA 0.832 62.975 62.100 0.072 0.000 1.141 400 T CB -0.182 68.737 68.868 0.085 0.000 0.873 400 T HN 0.459 nan 8.240 nan 0.000 0.449 401 W N 0.333 121.567 121.300 -0.110 0.000 2.576 401 W HA -0.008 4.664 4.660 0.019 0.000 0.270 401 W C 1.713 178.115 176.519 -0.195 0.000 1.255 401 W CA 0.001 57.237 57.345 -0.181 0.000 1.314 401 W CB -0.453 28.855 29.460 -0.255 0.000 1.101 401 W HN 0.324 nan 8.180 nan 0.000 0.595 402 W N 2.763 123.783 121.300 -0.466 0.000 2.233 402 W HA -0.226 4.441 4.660 0.012 0.000 0.321 402 W C 2.239 178.520 176.519 -0.396 0.000 1.187 402 W CA 3.583 60.560 57.345 -0.614 0.000 1.172 402 W CB -1.115 27.905 29.460 -0.733 0.000 1.186 402 W HN -0.267 nan 8.180 nan 0.000 0.456 403 T N 1.638 115.937 114.554 -0.426 0.000 2.996 403 T HA -0.245 4.113 4.350 0.014 0.000 0.271 403 T C 1.259 175.795 174.700 -0.274 0.000 1.126 403 T CA 1.721 63.525 62.100 -0.493 0.000 1.103 403 T CB -0.492 67.987 68.868 -0.649 0.000 0.870 403 T HN 0.629 nan 8.240 nan 0.000 0.528 404 E N -0.503 119.534 120.200 -0.272 0.000 2.479 404 E HA 0.027 4.385 4.350 0.014 0.000 0.193 404 E C 0.002 176.439 176.600 -0.271 0.000 1.049 404 E CA -0.411 55.845 56.400 -0.239 0.000 0.870 404 E CB 0.014 29.587 29.700 -0.213 0.000 0.944 404 E HN 0.452 nan 8.360 nan 0.000 0.492 405 Y N 2.279 122.238 120.300 -0.570 0.000 2.330 405 Y HA 0.117 4.677 4.550 0.017 0.000 0.336 405 Y C 0.975 176.642 175.900 -0.388 0.000 1.036 405 Y CA -2.249 55.450 58.100 -0.668 0.000 1.125 405 Y CB 0.644 38.492 38.460 -1.021 0.000 1.194 405 Y HN 0.158 nan 8.280 nan 0.000 0.469 406 W N 3.231 124.164 121.300 -0.611 0.000 2.350 406 W HA -0.119 4.550 4.660 0.015 0.000 0.289 406 W C -0.085 176.173 176.519 -0.435 0.000 1.215 406 W CA 0.456 57.523 57.345 -0.462 0.000 1.236 406 W CB -0.529 28.681 29.460 -0.416 0.000 1.130 406 W HN 0.551 nan 8.180 nan 0.000 0.541 407 Q N 1.373 120.283 119.800 -1.484 0.000 2.306 407 Q HA 0.488 4.836 4.340 0.014 0.000 0.241 407 Q C -0.245 175.547 176.000 -0.347 0.000 0.948 407 Q CA -0.250 54.985 55.803 -0.947 0.000 0.886 407 Q CB 1.403 29.237 28.738 -1.507 0.000 1.227 407 Q HN 0.077 nan 8.270 nan 0.000 0.457 408 A N 2.077 124.821 122.820 -0.126 0.000 2.327 408 A HA 0.590 4.918 4.320 0.014 0.000 0.283 408 A C -0.417 177.186 177.584 0.031 0.000 1.127 408 A CA -0.073 51.967 52.037 0.005 0.000 0.810 408 A CB 1.425 20.450 19.000 0.041 0.000 1.066 408 A HN 0.642 nan 8.150 nan 0.000 0.492 409 T N 2.152 116.757 114.554 0.085 0.000 2.885 409 T HA 0.563 4.921 4.350 0.014 0.000 0.322 409 T C -2.140 172.688 174.700 0.213 0.000 1.387 409 T CA -0.358 61.810 62.100 0.113 0.000 1.041 409 T CB 1.029 69.942 68.868 0.076 0.000 1.287 409 T HN 1.054 nan 8.240 nan 0.000 0.491 410 W N 6.490 127.794 121.300 0.007 0.000 3.211 410 W HA 0.569 5.239 4.660 0.017 0.000 0.335 410 W C -2.430 174.037 176.519 -0.086 0.000 1.113 410 W CA -1.030 56.303 57.345 -0.020 0.000 1.235 410 W CB 1.001 30.432 29.460 -0.048 0.000 1.365 410 W HN 0.629 nan 8.180 nan 0.000 0.476 411 I N 7.597 127.680 120.570 -0.812 0.000 2.359 411 I HA 0.240 4.419 4.170 0.014 0.000 0.294 411 I C -1.466 173.779 176.117 -1.453 0.000 0.987 411 I CA -2.021 58.651 61.300 -1.047 0.000 1.225 411 I CB 1.737 39.026 38.000 -1.187 0.000 1.366 411 I HN 0.169 nan 8.210 nan 0.000 0.466 412 P HA -0.112 nan 4.420 nan 0.000 0.314 412 P C -0.380 176.657 177.300 -0.438 0.000 1.376 412 P CA -0.049 62.707 63.100 -0.574 0.000 0.821 412 P CB 0.279 31.904 31.700 -0.125 0.000 1.691 413 E N 0.359 120.478 120.200 -0.136 0.000 2.223 413 E HA 0.163 4.521 4.350 0.014 0.000 0.282 413 E C -0.977 175.644 176.600 0.035 0.000 1.046 413 E CA -0.396 55.947 56.400 -0.096 0.000 0.857 413 E CB 0.193 29.865 29.700 -0.047 0.000 1.055 413 E HN 0.319 nan 8.360 nan 0.000 0.409 414 W N 3.978 125.145 121.300 -0.223 0.000 3.167 414 W HA 0.497 5.162 4.660 0.009 0.000 0.324 414 W C -1.619 174.829 176.519 -0.119 0.000 1.230 414 W CA -0.913 56.333 57.345 -0.164 0.000 1.184 414 W CB 0.552 29.855 29.460 -0.262 0.000 1.414 414 W HN 0.522 nan 8.180 nan 0.000 0.551 415 E N 2.343 122.620 120.200 0.128 0.000 2.266 415 E HA 0.422 4.781 4.350 0.014 0.000 0.268 415 E C -1.738 175.075 176.600 0.356 0.000 0.879 415 E CA -0.749 55.644 56.400 -0.013 0.000 0.762 415 E CB 2.614 32.312 29.700 -0.003 0.000 1.199 415 E HN 0.282 nan 8.360 nan 0.000 0.422 416 F N 3.916 123.942 119.950 0.127 0.000 2.450 416 F HA 0.368 4.892 4.527 -0.004 0.000 0.339 416 F C -0.855 175.052 175.800 0.179 0.000 1.146 416 F CA -0.274 57.909 58.000 0.305 0.000 1.267 416 F CB 1.318 40.442 39.000 0.206 0.000 1.178 416 F HN 0.178 nan 8.300 nan 0.000 0.585 417 V N 7.093 126.574 119.914 -0.722 0.000 2.501 417 V HA 0.205 4.334 4.120 0.014 0.000 0.277 417 V C -0.452 175.051 176.094 -0.986 0.000 1.004 417 V CA -0.814 61.106 62.300 -0.632 0.000 0.862 417 V CB 0.689 32.413 31.823 -0.166 0.000 1.035 417 V HN 0.850 nan 8.190 nan 0.000 0.448 418 N N 4.183 122.173 118.700 -1.184 0.000 2.657 418 N HA 0.014 4.763 4.740 0.014 0.000 0.308 418 N C -0.215 175.171 175.510 -0.207 0.000 1.212 418 N CA 0.503 53.198 53.050 -0.591 0.000 1.157 418 N CB -0.026 38.370 38.487 -0.151 0.000 1.462 418 N HN 0.697 nan 8.380 nan 0.000 0.509 419 T N 3.441 117.905 114.554 -0.150 0.000 3.064 419 T HA 0.303 4.662 4.350 0.014 0.000 0.367 419 T C -2.474 172.237 174.700 0.019 0.000 1.202 419 T CA -1.113 60.965 62.100 -0.037 0.000 1.133 419 T CB 1.655 70.516 68.868 -0.012 0.000 1.074 419 T HN 0.223 nan 8.240 nan 0.000 0.519 420 P HA 0.127 nan 4.420 nan 0.000 0.267 420 P C -2.157 175.161 177.300 0.030 0.000 1.201 420 P CA -0.842 62.283 63.100 0.041 0.000 0.775 420 P CB -0.072 31.646 31.700 0.030 0.000 0.854 421 P HA 0.224 nan 4.420 nan 0.000 0.281 421 P C -0.949 176.390 177.300 0.065 0.000 1.249 421 P CA -0.117 63.000 63.100 0.029 0.000 0.810 421 P CB 0.832 32.536 31.700 0.007 0.000 1.008 422 L N 2.116 123.385 121.223 0.077 0.000 2.276 422 L HA 0.272 4.621 4.340 0.014 0.000 0.286 422 L C 0.859 177.777 176.870 0.079 0.000 1.061 422 L CA -1.300 53.622 54.840 0.137 0.000 0.807 422 L CB 1.415 43.592 42.059 0.197 0.000 1.177 422 L HN 0.237 nan 8.230 nan 0.000 0.429 423 V N 1.763 121.754 119.914 0.128 0.000 2.585 423 V HA 0.290 4.418 4.120 0.014 0.000 0.296 423 V C 0.006 176.106 176.094 0.009 0.000 1.035 423 V CA -0.227 62.136 62.300 0.105 0.000 1.084 423 V CB 0.379 32.318 31.823 0.192 0.000 0.953 423 V HN 0.973 nan 8.190 nan 0.000 0.483 424 K N 4.317 124.670 120.400 -0.077 0.000 2.318 424 K HA 0.807 5.136 4.320 0.014 0.000 0.265 424 K C -1.523 174.978 176.600 -0.165 0.000 1.055 424 K CA -1.238 54.956 56.287 -0.156 0.000 0.896 424 K CB 1.979 34.309 32.500 -0.283 0.000 1.479 424 K HN 0.527 nan 8.250 nan 0.000 0.449 425 L N 1.865 123.000 121.223 -0.148 0.000 2.294 425 L HA 0.359 4.708 4.340 0.014 0.000 0.283 425 L C -0.334 176.521 176.870 -0.025 0.000 1.015 425 L CA -0.712 54.090 54.840 -0.063 0.000 0.831 425 L CB 0.756 42.792 42.059 -0.039 0.000 1.217 425 L HN 0.700 nan 8.230 nan 0.000 0.420 426 W N 3.114 124.425 121.300 0.018 0.000 2.721 426 W HA -0.028 4.647 4.660 0.025 0.000 0.245 426 W C 0.245 176.927 176.519 0.272 0.000 1.276 426 W CA -0.012 57.420 57.345 0.146 0.000 1.342 426 W CB -0.666 28.924 29.460 0.218 0.000 1.135 426 W HN 0.506 nan 8.180 nan 0.000 0.654 427 Y N -1.531 118.910 120.300 0.235 0.000 2.765 427 Y HA 0.466 5.022 4.550 0.011 0.000 0.350 427 Y C -1.377 174.607 175.900 0.139 0.000 1.196 427 Y CA -2.624 55.572 58.100 0.159 0.000 1.119 427 Y CB 0.258 38.807 38.460 0.148 0.000 1.368 427 Y HN 0.022 nan 8.280 nan 0.000 0.463 428 Q N 2.092 122.005 119.800 0.189 0.000 2.281 428 Q HA 0.639 4.987 4.340 0.014 0.000 0.263 428 Q C -2.030 174.082 176.000 0.187 0.000 0.989 428 Q CA -0.927 54.937 55.803 0.101 0.000 0.852 428 Q CB 2.431 31.207 28.738 0.063 0.000 1.337 428 Q HN 0.772 nan 8.270 nan 0.000 0.418 429 L N 1.884 123.220 121.223 0.188 0.000 2.483 429 L HA 0.160 4.508 4.340 0.014 0.000 0.276 429 L C 0.673 177.643 176.870 0.166 0.000 1.213 429 L CA -0.315 54.631 54.840 0.176 0.000 0.843 429 L CB 0.283 42.420 42.059 0.131 0.000 1.107 429 L HN 0.593 nan 8.230 nan 0.000 0.487 430 E N 1.570 121.896 120.200 0.209 0.000 2.413 430 E HA -0.048 4.311 4.350 0.014 0.000 0.263 430 E C 0.394 177.174 176.600 0.299 0.000 1.015 430 E CA 0.001 56.530 56.400 0.216 0.000 0.916 430 E CB 0.828 30.653 29.700 0.207 0.000 0.947 430 E HN 0.288 nan 8.360 nan 0.000 0.440 431 K N 1.215 121.726 120.400 0.184 0.000 2.418 431 K HA 0.001 4.330 4.320 0.014 0.000 0.195 431 K C -0.206 176.512 176.600 0.196 0.000 1.035 431 K CA 0.736 57.137 56.287 0.190 0.000 1.003 431 K CB 0.465 33.019 32.500 0.090 0.000 0.793 431 K HN 0.286 nan 8.250 nan 0.000 0.494 432 E N 0.319 120.513 120.200 -0.009 0.000 2.331 432 E HA 0.241 4.600 4.350 0.014 0.000 0.275 432 E C -2.747 173.342 176.600 -0.851 0.000 0.895 432 E CA -2.577 53.608 56.400 -0.359 0.000 0.753 432 E CB 1.391 30.985 29.700 -0.177 0.000 1.216 432 E HN -0.112 nan 8.360 nan 0.000 0.434 433 P HA 0.017 nan 4.420 nan 0.000 0.261 433 P C 0.040 177.106 177.300 -0.390 0.000 1.173 433 P CA 0.379 62.863 63.100 -1.028 0.000 0.760 433 P CB 0.393 31.748 31.700 -0.575 0.000 0.783 434 I N 3.215 123.667 120.570 -0.197 0.000 2.471 434 I HA 0.058 4.236 4.170 0.014 0.000 0.286 434 I C 0.741 176.830 176.117 -0.047 0.000 1.079 434 I CA -0.680 60.575 61.300 -0.075 0.000 1.398 434 I CB 0.553 38.553 38.000 -0.001 0.000 1.403 434 I HN 0.076 nan 8.210 nan 0.000 0.530 435 V N 6.066 125.956 119.914 -0.040 0.000 2.488 435 V HA 0.410 4.539 4.120 0.014 0.000 0.277 435 V C 1.173 177.265 176.094 -0.004 0.000 1.046 435 V CA 0.552 62.838 62.300 -0.023 0.000 0.986 435 V CB 0.420 32.229 31.823 -0.024 0.000 0.989 435 V HN 1.168 nan 8.190 nan 0.000 0.475 436 G N 3.621 112.423 108.800 0.004 0.000 2.217 436 G HA2 -0.115 3.853 3.960 0.014 0.000 0.246 436 G HA3 -0.115 3.853 3.960 0.014 0.000 0.246 436 G C 0.386 175.299 174.900 0.023 0.000 0.990 436 G CA 0.079 45.186 45.100 0.012 0.000 0.627 436 G HN 1.498 nan 8.290 nan 0.000 0.522 437 A N 0.535 123.373 122.820 0.029 0.000 2.320 437 A HA 0.662 4.990 4.320 0.014 0.000 0.287 437 A C 0.475 178.101 177.584 0.069 0.000 1.181 437 A CA 0.545 52.613 52.037 0.052 0.000 0.831 437 A CB 0.469 19.502 19.000 0.055 0.000 1.102 437 A HN 0.660 nan 8.150 nan 0.000 0.513 438 E N 1.447 121.700 120.200 0.088 0.000 2.459 438 E HA 0.105 4.463 4.350 0.014 0.000 0.264 438 E C -0.597 176.076 176.600 0.122 0.000 1.055 438 E CA 0.578 57.020 56.400 0.070 0.000 0.957 438 E CB 0.394 30.127 29.700 0.055 0.000 0.952 438 E HN 0.548 nan 8.360 nan 0.000 0.448 439 T N 4.298 118.872 114.554 0.033 0.000 2.786 439 T HA 0.374 4.733 4.350 0.014 0.000 0.283 439 T C -1.106 173.595 174.700 0.002 0.000 0.992 439 T CA -0.430 61.712 62.100 0.070 0.000 0.954 439 T CB 0.128 69.029 68.868 0.054 0.000 0.934 439 T HN 0.229 nan 8.240 nan 0.000 0.440 440 F N 2.679 122.564 119.950 -0.108 0.000 2.427 440 F HA 0.477 5.013 4.527 0.015 0.000 0.346 440 F C -0.353 175.361 175.800 -0.142 0.000 1.120 440 F CA -1.206 56.755 58.000 -0.065 0.000 1.033 440 F CB 0.928 39.811 39.000 -0.196 0.000 1.126 440 F HN 0.495 nan 8.300 nan 0.000 0.462 441 Y N 3.096 123.528 120.300 0.220 0.000 2.417 441 Y HA 0.504 5.063 4.550 0.015 0.000 0.336 441 Y C 0.081 176.108 175.900 0.211 0.000 0.961 441 Y CA -1.224 56.971 58.100 0.157 0.000 1.215 441 Y CB 1.152 39.666 38.460 0.090 0.000 1.120 441 Y HN 0.418 nan 8.280 nan 0.000 0.499 442 V N 0.034 120.108 119.914 0.266 0.000 2.713 442 V HA 0.824 4.952 4.120 0.014 0.000 0.307 442 V C -0.756 175.445 176.094 0.178 0.000 1.052 442 V CA -0.338 62.114 62.300 0.253 0.000 0.967 442 V CB 2.107 34.047 31.823 0.196 0.000 1.019 442 V HN 0.694 nan 8.190 nan 0.000 0.459 456 G N 0.108 108.959 108.800 0.085 0.000 2.490 456 G HA2 0.827 4.796 3.960 0.014 0.000 0.308 456 G HA3 0.827 4.796 3.960 0.014 0.000 0.308 456 G C -1.228 173.781 174.900 0.181 0.000 1.286 456 G CA 0.384 45.521 45.100 0.061 0.000 0.825 456 G HN 1.928 nan 8.290 nan 0.000 0.479 457 Y N -2.752 117.617 120.300 0.116 0.000 2.725 457 Y HA 0.824 5.383 4.550 0.015 0.000 0.333 457 Y C -1.693 174.287 175.900 0.132 0.000 1.242 457 Y CA -1.586 56.614 58.100 0.167 0.000 1.059 457 Y CB 1.469 40.093 38.460 0.274 0.000 1.306 457 Y HN 1.187 nan 8.280 nan 0.000 0.454 458 V N 1.850 122.044 119.914 0.466 0.000 2.851 458 V HA 0.748 4.876 4.120 0.014 0.000 0.307 458 V C -0.928 175.326 176.094 0.268 0.000 1.129 458 V CA 0.342 62.791 62.300 0.250 0.000 0.932 458 V CB 1.970 33.843 31.823 0.085 0.000 1.024 458 V HN 1.438 nan 8.190 nan 0.000 0.426 459 T N 2.260 116.855 114.554 0.068 0.000 2.950 459 T HA 0.367 4.725 4.350 0.014 0.000 0.288 459 T C 1.107 175.782 174.700 -0.041 0.000 1.035 459 T CA -0.096 61.931 62.100 -0.122 0.000 1.028 459 T CB 1.491 69.983 68.868 -0.626 0.000 1.109 459 T HN 0.860 nan 8.240 nan 0.000 0.514 460 N N 1.248 119.947 118.700 -0.000 0.000 2.443 460 N HA -0.146 4.602 4.740 0.014 0.000 0.184 460 N C 0.974 176.466 175.510 -0.031 0.000 1.037 460 N CA 0.637 53.698 53.050 0.018 0.000 0.896 460 N CB -0.259 38.268 38.487 0.067 0.000 0.959 460 N HN 0.665 nan 8.380 nan 0.000 0.442 461 R N -0.191 120.266 120.500 -0.072 0.000 2.568 461 R HA 0.210 4.558 4.340 0.014 0.000 0.288 461 R C 0.719 176.988 176.300 -0.051 0.000 1.077 461 R CA 0.346 56.411 56.100 -0.057 0.000 1.102 461 R CB 0.057 30.319 30.300 -0.064 0.000 1.278 461 R HN 0.365 nan 8.270 nan 0.000 0.560 462 G N 1.643 110.414 108.800 -0.049 0.000 2.184 462 G HA2 -0.344 3.625 3.960 0.014 0.000 0.264 462 G HA3 -0.344 3.625 3.960 0.014 0.000 0.264 462 G C 0.225 175.110 174.900 -0.025 0.000 0.975 462 G CA -0.011 45.068 45.100 -0.035 0.000 0.642 462 G HN 0.314 nan 8.290 nan 0.000 0.536 463 R N 0.549 121.034 120.500 -0.025 0.000 2.582 463 R HA 0.571 4.919 4.340 0.014 0.000 0.271 463 R C 0.509 176.854 176.300 0.076 0.000 1.078 463 R CA 0.449 56.572 56.100 0.039 0.000 1.127 463 R CB 0.501 30.852 30.300 0.085 0.000 1.038 463 R HN 0.720 nan 8.270 nan 0.000 0.500 464 Q N 0.462 120.248 119.800 -0.022 0.000 2.594 464 Q HA 0.405 4.753 4.340 0.014 0.000 0.278 464 Q C -1.735 173.985 176.000 -0.466 0.000 0.961 464 Q CA -1.168 54.427 55.803 -0.348 0.000 0.844 464 Q CB 2.233 30.852 28.738 -0.198 0.000 1.475 464 Q HN 0.527 nan 8.270 nan 0.000 0.389 465 K N 1.454 121.366 120.400 -0.815 0.000 2.565 465 K HA 0.521 4.849 4.320 0.014 0.000 0.251 465 K C -1.898 174.510 176.600 -0.320 0.000 0.956 465 K CA -0.549 55.472 56.287 -0.443 0.000 0.809 465 K CB 2.422 34.743 32.500 -0.299 0.000 1.267 465 K HN 0.526 nan 8.250 nan 0.000 0.438 466 V N 4.008 123.828 119.914 -0.156 0.000 2.547 466 V HA 0.578 4.706 4.120 0.014 0.000 0.299 466 V C -0.423 175.648 176.094 -0.037 0.000 1.040 466 V CA -0.710 61.540 62.300 -0.084 0.000 0.913 466 V CB 1.497 33.284 31.823 -0.060 0.000 0.992 466 V HN 0.586 nan 8.190 nan 0.000 0.449 467 V N 0.845 120.755 119.914 -0.006 0.000 2.760 467 V HA 0.721 4.849 4.120 0.014 0.000 0.309 467 V C -0.124 175.982 176.094 0.021 0.000 1.077 467 V CA -0.571 61.737 62.300 0.014 0.000 0.910 467 V CB 1.751 33.595 31.823 0.036 0.000 1.008 467 V HN 0.918 nan 8.190 nan 0.000 0.424 468 T N 2.596 117.161 114.554 0.018 0.000 2.747 468 T HA 0.672 5.030 4.350 0.014 0.000 0.301 468 T C -0.397 174.318 174.700 0.025 0.000 0.952 468 T CA -0.376 61.735 62.100 0.019 0.000 0.983 468 T CB 0.497 69.372 68.868 0.013 0.000 0.930 468 T HN 0.546 nan 8.240 nan 0.000 0.494 469 L N 4.546 125.787 121.223 0.031 0.000 2.349 469 L HA 0.452 4.800 4.340 0.014 0.000 0.275 469 L C 1.121 178.007 176.870 0.026 0.000 1.115 469 L CA 0.239 55.100 54.840 0.034 0.000 0.820 469 L CB 1.124 43.208 42.059 0.042 0.000 1.135 469 L HN 0.932 nan 8.230 nan 0.000 0.445 470 T N -1.833 112.736 114.554 0.024 0.000 2.797 470 T HA 0.598 4.956 4.350 0.014 0.000 0.279 470 T C 0.137 174.847 174.700 0.018 0.000 0.991 470 T CA -0.402 61.709 62.100 0.019 0.000 0.979 470 T CB 1.586 70.463 68.868 0.016 0.000 0.943 470 T HN 0.682 nan 8.240 nan 0.000 0.444 471 D N -0.846 119.563 120.400 0.015 0.000 2.265 471 D HA -0.190 4.459 4.640 0.014 0.000 0.165 471 D C 0.613 176.922 176.300 0.015 0.000 1.190 471 D CA 2.095 56.103 54.000 0.013 0.000 1.121 471 D CB -1.659 39.148 40.800 0.012 0.000 1.158 471 D HN 0.891 nan 8.370 nan 0.000 0.481 472 T N -0.057 114.509 114.554 0.019 0.000 2.709 472 T HA 0.299 4.657 4.350 0.014 0.000 0.345 472 T C 0.498 175.207 174.700 0.016 0.000 1.086 472 T CA 1.159 63.272 62.100 0.022 0.000 1.084 472 T CB 0.437 69.323 68.868 0.031 0.000 1.000 472 T HN 0.347 nan 8.240 nan 0.000 0.549 473 T N 1.422 115.985 114.554 0.014 0.000 2.942 473 T HA 0.422 4.780 4.350 0.014 0.000 0.289 473 T C 1.287 175.986 174.700 -0.003 0.000 1.044 473 T CA -1.094 61.006 62.100 -0.000 0.000 1.023 473 T CB 1.217 70.079 68.868 -0.011 0.000 1.123 473 T HN 0.553 nan 8.240 nan 0.000 0.512 474 N N 0.967 119.656 118.700 -0.018 0.000 2.036 474 N HA -0.203 4.546 4.740 0.014 0.000 0.199 474 N C 1.868 177.368 175.510 -0.017 0.000 1.036 474 N CA 1.924 54.964 53.050 -0.017 0.000 0.870 474 N CB -0.517 37.949 38.487 -0.034 0.000 1.055 474 N HN 0.719 nan 8.380 nan 0.000 0.436 475 Q N 0.047 119.794 119.800 -0.087 0.000 2.124 475 Q HA -0.047 4.301 4.340 0.014 0.000 0.202 475 Q C 1.891 177.951 176.000 0.100 0.000 0.977 475 Q CA 0.825 56.563 55.803 -0.108 0.000 0.850 475 Q CB -0.003 28.394 28.738 -0.567 0.000 0.901 475 Q HN 0.202 nan 8.270 nan 0.000 0.429 476 K N 0.269 120.710 120.400 0.068 0.000 2.211 476 K HA -0.080 4.249 4.320 0.014 0.000 0.203 476 K C 1.733 178.387 176.600 0.090 0.000 1.050 476 K CA 1.163 57.507 56.287 0.095 0.000 0.945 476 K CB -0.036 32.499 32.500 0.059 0.000 0.732 476 K HN 0.149 nan 8.250 nan 0.000 0.451 477 T N 0.929 115.529 114.554 0.077 0.000 2.904 477 T HA -0.044 4.315 4.350 0.014 0.000 0.267 477 T C 1.490 176.253 174.700 0.104 0.000 1.059 477 T CA 0.949 63.097 62.100 0.080 0.000 1.137 477 T CB 0.079 68.984 68.868 0.063 0.000 0.879 477 T HN 0.381 nan 8.240 nan 0.000 0.467 478 E N 0.935 121.208 120.200 0.123 0.000 2.031 478 E HA -0.061 4.297 4.350 0.014 0.000 0.193 478 E C 2.169 178.853 176.600 0.140 0.000 0.994 478 E CA 0.960 57.449 56.400 0.148 0.000 0.800 478 E CB -0.282 29.543 29.700 0.208 0.000 0.752 478 E HN 0.381 nan 8.360 nan 0.000 0.447 479 L N 1.044 122.353 121.223 0.144 0.000 2.083 479 L HA -0.234 4.115 4.340 0.014 0.000 0.209 479 L C 2.715 179.652 176.870 0.112 0.000 1.083 479 L CA 0.865 55.761 54.840 0.093 0.000 0.752 479 L CB -0.359 41.739 42.059 0.064 0.000 0.899 479 L HN 0.179 nan 8.230 nan 0.000 0.433 480 Q N -0.173 119.702 119.800 0.125 0.000 2.030 480 Q HA -0.241 4.108 4.340 0.014 0.000 0.204 480 Q C 2.449 178.556 176.000 0.178 0.000 0.986 480 Q CA 1.977 57.880 55.803 0.167 0.000 0.843 480 Q CB -0.423 28.394 28.738 0.132 0.000 0.904 480 Q HN 0.560 nan 8.270 nan 0.000 0.420 481 A N 1.273 124.180 122.820 0.146 0.000 1.869 481 A HA -0.234 4.095 4.320 0.014 0.000 0.218 481 A C 2.178 179.832 177.584 0.118 0.000 1.203 481 A CA 1.782 53.912 52.037 0.155 0.000 0.638 481 A CB -0.997 18.093 19.000 0.150 0.000 0.831 481 A HN 0.376 nan 8.150 nan 0.000 0.450 482 I N -2.102 118.520 120.570 0.087 0.000 2.151 482 I HA -0.311 3.868 4.170 0.014 0.000 0.243 482 I C 2.529 178.651 176.117 0.009 0.000 1.080 482 I CA 2.188 63.501 61.300 0.021 0.000 1.339 482 I CB -0.560 37.456 38.000 0.028 0.000 1.039 482 I HN 0.560 nan 8.210 nan 0.000 0.409 483 Y N 1.439 121.705 120.300 -0.057 0.000 2.128 483 Y HA -0.249 4.309 4.550 0.013 0.000 0.284 483 Y C 2.388 178.244 175.900 -0.074 0.000 1.154 483 Y CA 1.419 59.476 58.100 -0.071 0.000 1.149 483 Y CB -0.518 37.919 38.460 -0.038 0.000 0.976 483 Y HN 0.041 nan 8.280 nan 0.000 0.505 484 L N -0.626 120.544 121.223 -0.088 0.000 2.042 484 L HA -0.276 4.073 4.340 0.014 0.000 0.210 484 L C 2.596 179.325 176.870 -0.235 0.000 1.076 484 L CA 1.434 56.204 54.840 -0.117 0.000 0.749 484 L CB -0.825 41.319 42.059 0.142 0.000 0.893 484 L HN 0.404 nan 8.230 nan 0.000 0.432 485 A N 0.012 122.639 122.820 -0.322 0.000 1.845 485 A HA -0.225 4.104 4.320 0.014 0.000 0.215 485 A C 2.130 179.224 177.584 -0.817 0.000 1.195 485 A CA 1.544 53.101 52.037 -0.800 0.000 0.616 485 A CB -0.869 17.715 19.000 -0.694 0.000 0.832 485 A HN 0.400 nan 8.150 nan 0.000 0.443 486 L N -1.014 119.900 121.223 -0.515 0.000 2.089 486 L HA -0.327 4.022 4.340 0.014 0.000 0.213 486 L C 2.894 179.536 176.870 -0.379 0.000 1.079 486 L CA 1.996 56.597 54.840 -0.398 0.000 0.758 486 L CB -0.566 41.354 42.059 -0.232 0.000 0.891 486 L HN 0.533 nan 8.230 nan 0.000 0.433 487 Q N 0.076 119.617 119.800 -0.432 0.000 2.045 487 Q HA -0.240 4.109 4.340 0.014 0.000 0.206 487 Q C 1.666 177.535 176.000 -0.218 0.000 0.991 487 Q CA 2.239 57.827 55.803 -0.358 0.000 0.851 487 Q CB 0.057 28.536 28.738 -0.431 0.000 0.911 487 Q HN 0.456 nan 8.270 nan 0.000 0.418 488 D N -0.457 119.821 120.400 -0.204 0.000 2.305 488 D HA 0.012 4.660 4.640 0.014 0.000 0.206 488 D C 0.428 176.714 176.300 -0.023 0.000 0.974 488 D CA 0.638 54.607 54.000 -0.052 0.000 0.871 488 D CB -0.129 40.731 40.800 0.100 0.000 0.947 488 D HN 0.260 nan 8.370 nan 0.000 0.516 489 S N -0.042 115.532 115.700 -0.209 0.000 2.589 489 S HA 0.465 4.944 4.470 0.014 0.000 0.265 489 S C 0.877 175.454 174.600 -0.039 0.000 1.342 489 S CA -0.444 57.700 58.200 -0.093 0.000 1.005 489 S CB 1.461 64.407 63.200 -0.424 0.000 0.909 489 S HN 0.129 nan 8.310 nan 0.000 0.555 490 G N -0.393 108.422 108.800 0.026 0.000 2.543 490 G HA2 0.441 4.409 3.960 0.014 0.000 0.267 490 G HA3 0.441 4.409 3.960 0.014 0.000 0.267 490 G C 0.483 175.382 174.900 -0.003 0.000 1.406 490 G CA -0.830 44.279 45.100 0.015 0.000 1.048 490 G HN 0.548 nan 8.290 nan 0.000 0.548 491 L N -0.395 120.833 121.223 0.008 0.000 2.187 491 L HA 0.064 4.413 4.340 0.014 0.000 0.213 491 L C 1.326 178.204 176.870 0.013 0.000 1.100 491 L CA 1.379 56.223 54.840 0.007 0.000 0.765 491 L CB -0.396 41.672 42.059 0.016 0.000 0.904 491 L HN 0.455 nan 8.230 nan 0.000 0.437 492 E N -1.065 119.149 120.200 0.023 0.000 2.165 492 E HA 0.562 4.920 4.350 0.014 0.000 0.266 492 E C -1.213 175.414 176.600 0.044 0.000 0.889 492 E CA -0.388 56.032 56.400 0.033 0.000 0.756 492 E CB 2.227 31.949 29.700 0.037 0.000 1.131 492 E HN -0.173 nan 8.360 nan 0.000 0.411 493 V N 2.065 122.002 119.914 0.038 0.000 3.078 493 V HA 0.481 4.609 4.120 0.014 0.000 0.311 493 V C -0.519 175.624 176.094 0.081 0.000 1.138 493 V CA -1.193 61.136 62.300 0.048 0.000 1.007 493 V CB 2.369 34.148 31.823 -0.073 0.000 1.045 493 V HN 0.586 nan 8.190 nan 0.000 0.432 494 N N 1.910 120.682 118.700 0.120 0.000 2.346 494 N HA 0.717 5.466 4.740 0.014 0.000 0.289 494 N C -1.389 174.171 175.510 0.083 0.000 1.027 494 N CA -0.267 52.870 53.050 0.146 0.000 0.864 494 N CB 2.475 41.046 38.487 0.140 0.000 1.370 494 N HN 0.628 nan 8.380 nan 0.000 0.481 495 I N 1.331 121.911 120.570 0.016 0.000 2.545 495 I HA 0.444 4.622 4.170 0.014 0.000 0.292 495 I C -0.546 175.512 176.117 -0.099 0.000 1.040 495 I CA -1.049 60.219 61.300 -0.053 0.000 1.068 495 I CB 2.397 40.343 38.000 -0.089 0.000 1.251 495 I HN -0.039 nan 8.210 nan 0.000 0.424 496 V N 4.142 123.961 119.914 -0.158 0.000 2.487 496 V HA 0.582 4.710 4.120 0.014 0.000 0.298 496 V C -0.123 175.934 176.094 -0.061 0.000 1.028 496 V CA -0.319 61.884 62.300 -0.161 0.000 0.860 496 V CB 1.897 33.504 31.823 -0.361 0.000 0.991 496 V HN 0.849 nan 8.190 nan 0.000 0.427 497 T N 1.300 115.849 114.554 -0.009 0.000 2.864 497 T HA 0.452 4.811 4.350 0.014 0.000 0.289 497 T C -0.119 174.582 174.700 0.002 0.000 1.082 497 T CA -0.138 61.990 62.100 0.046 0.000 1.009 497 T CB 1.959 70.886 68.868 0.100 0.000 1.234 497 T HN 0.824 nan 8.240 nan 0.000 0.526 498 D N -0.158 120.270 120.400 0.046 0.000 2.454 498 D HA 0.163 4.812 4.640 0.014 0.000 0.214 498 D C 0.834 177.371 176.300 0.395 0.000 1.088 498 D CA -0.034 53.944 54.000 -0.037 0.000 0.855 498 D CB -0.357 40.414 40.800 -0.047 0.000 1.025 498 D HN 0.317 nan 8.370 nan 0.000 0.502 499 S N 0.712 116.612 115.700 0.333 0.000 2.519 499 S HA -0.042 4.436 4.470 0.014 0.000 0.310 499 S C 1.128 175.947 174.600 0.364 0.000 1.201 499 S CA -0.153 58.248 58.200 0.335 0.000 1.179 499 S CB 0.253 63.606 63.200 0.256 0.000 1.104 499 S HN 0.142 nan 8.310 nan 0.000 0.527 500 Q N 3.446 123.414 119.800 0.280 0.000 2.224 500 Q HA -0.145 4.203 4.340 0.014 0.000 0.203 500 Q C 1.207 177.193 176.000 -0.023 0.000 0.970 500 Q CA 1.517 57.237 55.803 -0.138 0.000 0.865 500 Q CB -0.181 28.389 28.738 -0.280 0.000 0.922 500 Q HN 0.993 nan 8.270 nan 0.000 0.445 501 Y N 1.242 121.534 120.300 -0.013 0.000 2.034 501 Y HA -0.289 4.270 4.550 0.015 0.000 0.269 501 Y C 2.321 178.225 175.900 0.006 0.000 1.125 501 Y CA 1.723 59.822 58.100 -0.001 0.000 1.097 501 Y CB -0.799 37.678 38.460 0.029 0.000 0.978 501 Y HN 0.053 nan 8.280 nan 0.000 0.480 502 A N 0.385 123.144 122.820 -0.101 0.000 1.958 502 A HA -0.259 4.070 4.320 0.014 0.000 0.221 502 A C 2.264 179.761 177.584 -0.145 0.000 1.178 502 A CA 2.049 53.974 52.037 -0.186 0.000 0.642 502 A CB -1.449 17.563 19.000 0.020 0.000 0.816 502 A HN 0.652 nan 8.150 nan 0.000 0.453 503 L N -0.091 121.100 121.223 -0.053 0.000 1.970 503 L HA -0.059 4.290 4.340 0.014 0.000 0.212 503 L C 2.469 179.287 176.870 -0.088 0.000 1.071 503 L CA 2.611 57.423 54.840 -0.048 0.000 0.751 503 L CB -1.167 40.868 42.059 -0.040 0.000 0.889 503 L HN 0.299 nan 8.230 nan 0.000 0.432 504 G N -0.329 108.396 108.800 -0.124 0.000 2.446 504 G HA2 -0.285 3.683 3.960 0.014 0.000 0.217 504 G HA3 -0.285 3.683 3.960 0.014 0.000 0.217 504 G C 1.643 176.519 174.900 -0.039 0.000 1.168 504 G CA 1.283 46.327 45.100 -0.093 0.000 0.771 504 G HN 0.486 nan 8.290 nan 0.000 0.551 505 I N 0.632 121.112 120.570 -0.150 0.000 2.118 505 I HA -0.221 3.958 4.170 0.014 0.000 0.241 505 I C 2.681 178.756 176.117 -0.071 0.000 1.070 505 I CA 1.211 62.406 61.300 -0.175 0.000 1.327 505 I CB -0.168 37.547 38.000 -0.475 0.000 1.034 505 I HN 0.163 nan 8.210 nan 0.000 0.405 506 I N -0.402 120.125 120.570 -0.072 0.000 2.439 506 I HA -0.248 3.931 4.170 0.014 0.000 0.251 506 I C 2.424 178.603 176.117 0.102 0.000 1.139 506 I CA 1.076 62.391 61.300 0.025 0.000 1.438 506 I CB -0.364 37.631 38.000 -0.007 0.000 1.085 506 I HN 0.300 nan 8.210 nan 0.000 0.427 507 Q N 0.586 120.426 119.800 0.067 0.000 2.291 507 Q HA -0.092 4.257 4.340 0.014 0.000 0.205 507 Q C 2.126 178.224 176.000 0.164 0.000 0.970 507 Q CA 1.180 57.036 55.803 0.088 0.000 0.876 507 Q CB -0.033 28.729 28.738 0.040 0.000 0.935 507 Q HN 0.548 nan 8.270 nan 0.000 0.455 508 A N 0.095 123.054 122.820 0.231 0.000 2.235 508 A HA -0.070 4.258 4.320 0.014 0.000 0.208 508 A C 0.416 178.250 177.584 0.417 0.000 1.172 508 A CA 0.095 52.362 52.037 0.383 0.000 0.786 508 A CB -0.014 19.252 19.000 0.444 0.000 0.804 508 A HN 0.412 nan 8.150 nan 0.000 0.479 509 Q N -1.048 118.921 119.800 0.283 0.000 2.439 509 Q HA -0.133 4.216 4.340 0.014 0.000 0.325 509 Q C -2.274 173.795 176.000 0.114 0.000 1.372 509 Q CA 0.433 56.347 55.803 0.185 0.000 0.909 509 Q CB -1.256 27.587 28.738 0.175 0.000 1.167 509 Q HN 0.605 nan 8.270 nan 0.000 0.418 510 P HA 0.020 nan 4.420 nan 0.000 0.274 510 P C -0.194 177.211 177.300 0.175 0.000 1.237 510 P CA 0.377 63.554 63.100 0.129 0.000 0.793 510 P CB 0.905 32.689 31.700 0.141 0.000 0.977 511 D N -1.428 119.021 120.400 0.081 0.000 2.525 511 D HA 0.057 4.705 4.640 0.014 0.000 0.231 511 D C 0.123 176.381 176.300 -0.069 0.000 1.216 511 D CA 0.078 54.095 54.000 0.027 0.000 0.813 511 D CB 0.159 40.970 40.800 0.019 0.000 1.108 511 D HN 0.515 nan 8.370 nan 0.000 0.524 512 Q N -0.974 118.822 119.800 -0.007 0.000 2.320 512 Q HA 0.639 4.988 4.340 0.014 0.000 0.272 512 Q C -1.658 174.370 176.000 0.047 0.000 1.023 512 Q CA -0.880 54.916 55.803 -0.012 0.000 0.855 512 Q CB 2.138 30.872 28.738 -0.006 0.000 1.367 512 Q HN -0.047 nan 8.270 nan 0.000 0.406 513 S N 0.470 116.195 115.700 0.042 0.000 2.570 513 S HA 0.245 4.724 4.470 0.014 0.000 0.270 513 S C -0.259 174.374 174.600 0.055 0.000 1.149 513 S CA -0.244 58.020 58.200 0.106 0.000 0.837 513 S CB 1.669 64.993 63.200 0.206 0.000 1.124 513 S HN 0.776 nan 8.310 nan 0.000 0.465 514 E N 1.128 121.359 120.200 0.052 0.000 2.150 514 E HA 0.061 4.420 4.350 0.014 0.000 0.193 514 E C 0.752 177.368 176.600 0.027 0.000 0.985 514 E CA 0.667 57.080 56.400 0.022 0.000 0.814 514 E CB -0.126 29.578 29.700 0.006 0.000 0.752 514 E HN 0.347 nan 8.360 nan 0.000 0.466 515 S N 0.325 116.063 115.700 0.062 0.000 2.549 515 S HA -0.032 4.446 4.470 0.014 0.000 0.279 515 S C 0.929 175.524 174.600 -0.010 0.000 1.321 515 S CA -0.426 57.799 58.200 0.042 0.000 1.054 515 S CB 1.083 64.334 63.200 0.085 0.000 0.899 515 S HN 0.332 nan 8.310 nan 0.000 0.497 516 E N 3.640 123.818 120.200 -0.036 0.000 2.076 516 E HA -0.070 4.288 4.350 0.014 0.000 0.190 516 E C 1.815 178.329 176.600 -0.143 0.000 0.979 516 E CA 0.548 56.902 56.400 -0.077 0.000 0.807 516 E CB -0.084 29.575 29.700 -0.068 0.000 0.761 516 E HN 0.838 nan 8.360 nan 0.000 0.454 517 L N 0.677 121.811 121.223 -0.148 0.000 1.971 517 L HA -0.235 4.114 4.340 0.014 0.000 0.215 517 L C 2.500 179.204 176.870 -0.277 0.000 1.072 517 L CA 1.388 56.074 54.840 -0.258 0.000 0.758 517 L CB -0.353 41.615 42.059 -0.152 0.000 0.889 517 L HN 0.115 nan 8.230 nan 0.000 0.433 518 V N 0.196 120.017 119.914 -0.155 0.000 2.453 518 V HA -0.338 3.791 4.120 0.014 0.000 0.252 518 V C 2.212 178.216 176.094 -0.150 0.000 1.068 518 V CA 1.972 64.185 62.300 -0.146 0.000 1.070 518 V CB -0.841 30.919 31.823 -0.104 0.000 0.664 518 V HN 0.529 nan 8.190 nan 0.000 0.461 519 N N -0.152 118.464 118.700 -0.141 0.000 2.244 519 N HA -0.166 4.582 4.740 0.014 0.000 0.183 519 N C 1.945 177.350 175.510 -0.175 0.000 1.016 519 N CA 1.290 54.257 53.050 -0.139 0.000 0.866 519 N CB -0.104 38.314 38.487 -0.114 0.000 0.980 519 N HN 0.633 nan 8.380 nan 0.000 0.430 520 Q N 0.435 120.083 119.800 -0.253 0.000 2.123 520 Q HA 0.054 4.402 4.340 0.014 0.000 0.199 520 Q C 2.103 178.030 176.000 -0.122 0.000 0.966 520 Q CA 0.748 56.398 55.803 -0.255 0.000 0.845 520 Q CB 0.092 28.459 28.738 -0.619 0.000 0.907 520 Q HN 0.382 nan 8.270 nan 0.000 0.439 521 I N 0.473 120.929 120.570 -0.191 0.000 2.202 521 I HA -0.274 3.904 4.170 0.014 0.000 0.242 521 I C 2.112 178.141 176.117 -0.147 0.000 1.091 521 I CA 1.132 62.403 61.300 -0.047 0.000 1.368 521 I CB -0.264 37.686 38.000 -0.083 0.000 1.058 521 I HN 0.207 nan 8.210 nan 0.000 0.410 522 I N 0.468 120.925 120.570 -0.188 0.000 2.315 522 I HA -0.282 3.897 4.170 0.014 0.000 0.251 522 I C 2.539 178.491 176.117 -0.275 0.000 1.125 522 I CA 1.277 62.422 61.300 -0.258 0.000 1.392 522 I CB -0.389 37.523 38.000 -0.146 0.000 1.065 522 I HN 0.300 nan 8.210 nan 0.000 0.424 523 E N 0.285 120.377 120.200 -0.180 0.000 2.072 523 E HA -0.168 4.191 4.350 0.014 0.000 0.190 523 E C 2.226 178.764 176.600 -0.104 0.000 0.982 523 E CA 0.818 57.136 56.400 -0.135 0.000 0.803 523 E CB -0.177 29.470 29.700 -0.088 0.000 0.755 523 E HN 0.453 nan 8.360 nan 0.000 0.453 524 Q N 0.714 120.471 119.800 -0.071 0.000 2.030 524 Q HA -0.124 4.224 4.340 0.014 0.000 0.204 524 Q C 2.585 178.502 176.000 -0.138 0.000 0.986 524 Q CA 1.012 56.774 55.803 -0.068 0.000 0.843 524 Q CB -0.644 28.078 28.738 -0.027 0.000 0.904 524 Q HN 0.316 nan 8.270 nan 0.000 0.420 525 L N 0.142 121.211 121.223 -0.255 0.000 2.013 525 L HA -0.220 4.129 4.340 0.014 0.000 0.212 525 L C 2.449 179.140 176.870 -0.298 0.000 1.073 525 L CA 1.114 55.708 54.840 -0.409 0.000 0.753 525 L CB -0.587 40.922 42.059 -0.916 0.000 0.890 525 L HN 0.194 nan 8.230 nan 0.000 0.432 526 I N -0.475 119.949 120.570 -0.243 0.000 2.361 526 I HA -0.247 3.931 4.170 0.014 0.000 0.251 526 I C 2.363 178.524 176.117 0.073 0.000 1.133 526 I CA 0.964 62.292 61.300 0.048 0.000 1.413 526 I CB -0.361 37.719 38.000 0.134 0.000 1.073 526 I HN 0.245 nan 8.210 nan 0.000 0.424 527 K N 0.957 121.362 120.400 0.009 0.000 2.167 527 K HA 0.045 4.373 4.320 0.014 0.000 0.203 527 K C 0.829 177.440 176.600 0.018 0.000 1.052 527 K CA 0.597 56.897 56.287 0.022 0.000 0.956 527 K CB -0.287 32.213 32.500 -0.001 0.000 0.735 527 K HN 0.215 nan 8.250 nan 0.000 0.451 528 K N 1.499 121.897 120.400 -0.003 0.000 2.286 528 K HA -0.023 4.306 4.320 0.014 0.000 0.256 528 K C 1.268 177.890 176.600 0.038 0.000 0.999 528 K CA 0.196 56.485 56.287 0.005 0.000 0.908 528 K CB 0.502 32.993 32.500 -0.015 0.000 0.981 528 K HN -0.023 nan 8.250 nan 0.000 0.500 529 E N 1.262 121.483 120.200 0.036 0.000 2.102 529 E HA 0.026 4.384 4.350 0.014 0.000 0.190 529 E C -0.196 176.440 176.600 0.059 0.000 0.971 529 E CA 1.101 57.529 56.400 0.047 0.000 0.821 529 E CB 0.388 30.110 29.700 0.036 0.000 0.777 529 E HN 0.370 nan 8.360 nan 0.000 0.460 530 K N 0.115 120.548 120.400 0.056 0.000 2.550 530 K HA 0.456 4.784 4.320 0.014 0.000 0.252 530 K C -1.431 175.214 176.600 0.075 0.000 0.943 530 K CA -0.358 55.973 56.287 0.073 0.000 0.806 530 K CB 3.137 35.675 32.500 0.064 0.000 1.289 530 K HN -0.229 nan 8.250 nan 0.000 0.435 531 V N 3.156 123.131 119.914 0.102 0.000 2.577 531 V HA 0.333 4.462 4.120 0.014 0.000 0.303 531 V C -1.574 174.617 176.094 0.162 0.000 1.042 531 V CA -0.857 61.499 62.300 0.094 0.000 0.872 531 V CB 1.517 33.365 31.823 0.042 0.000 0.998 531 V HN 0.695 nan 8.190 nan 0.000 0.423 532 Y N 5.591 125.901 120.300 0.017 0.000 2.328 532 Y HA 0.743 5.301 4.550 0.013 0.000 0.336 532 Y C -0.971 174.938 175.900 0.014 0.000 0.960 532 Y CA -0.938 57.176 58.100 0.023 0.000 1.134 532 Y CB 1.679 40.150 38.460 0.018 0.000 1.166 532 Y HN 0.603 nan 8.280 nan 0.000 0.464 533 L N 5.808 126.741 121.223 -0.483 0.000 2.307 533 L HA 0.904 5.252 4.340 0.014 0.000 0.284 533 L C -0.930 175.565 176.870 -0.624 0.000 1.023 533 L CA -0.266 54.346 54.840 -0.380 0.000 0.810 533 L CB 1.289 43.241 42.059 -0.178 0.000 1.231 533 L HN 0.779 nan 8.230 nan 0.000 0.423 534 A N 3.885 126.498 122.820 -0.346 0.000 2.475 534 A HA 0.635 4.964 4.320 0.014 0.000 0.301 534 A C -2.037 175.567 177.584 0.032 0.000 1.059 534 A CA -0.531 51.394 52.037 -0.185 0.000 0.710 534 A CB 0.858 19.817 19.000 -0.069 0.000 1.288 534 A HN 0.762 nan 8.150 nan 0.000 0.408 535 W N 2.103 123.359 121.300 -0.074 0.000 2.647 535 W HA 0.659 5.327 4.660 0.014 0.000 0.353 535 W C -0.886 175.638 176.519 0.008 0.000 1.080 535 W CA -0.192 57.136 57.345 -0.028 0.000 1.208 535 W CB 1.875 31.319 29.460 -0.026 0.000 1.396 535 W HN 1.090 nan 8.180 nan 0.000 0.573 536 V N 2.591 121.909 119.914 -0.993 0.000 3.000 536 V HA 0.581 4.709 4.120 0.014 0.000 0.300 536 V C -2.667 172.623 176.094 -1.341 0.000 1.251 536 V CA -2.487 59.253 62.300 -0.934 0.000 0.972 536 V CB 1.082 32.695 31.823 -0.350 0.000 1.065 536 V HN 0.556 nan 8.190 nan 0.000 0.431 537 P HA 0.000 nan 4.420 nan 0.000 0.216 537 P CA 0.000 62.738 63.100 -0.603 0.000 0.800 537 P CB 0.000 31.537 31.700 -0.272 0.000 0.726