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 3kl9_1_L DATA FIRST_RESID 3 DATA SEQUENCE TLFSKIKEVT ELAAVSGHEA PVRAYLREKL TPHVDEVVTD GLGGIFGIKH DATA SEQUENCE SEAVDAPRVL VASHMDEVGF MVSEIKPDGT FRVVEIGGWN PMVVSSQRFK DATA SEQUENCE LLTRDGHEIP VISGXXXXXX XXXXXXXXXP AIADIVFDGG FADKAEAESF DATA SEQUENCE GIRPGDTIVP DSSAILTANE KNIISKAWDN RYGVLMVSEL AEALSGQKLG DATA SEQUENCE NELYLGSNVQ EEVGLRGAHT STTKFDPEVF LAVDCSPAGD VYGGQGKIGD DATA SEQUENCE GTLIRFYDPG HLLLPGMKDF LLTTAEEAGI KYQYYCGKGG TDAGAAHLKN DATA SEQUENCE GGVPSTTIGV CARYIHSHQT LYAMDDFLEA QAFLQALVKK LDRSTVDLIK DATA SEQUENCE HY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.717 174.700 0.028 0.000 1.109 3 T CA 0.000 62.127 62.100 0.044 0.000 1.349 3 T CB 0.000 68.886 68.868 0.029 0.000 0.612 4 L N 0.868 122.107 121.223 0.026 0.000 1.989 4 L HA 0.046 4.385 4.340 -0.001 0.000 0.211 4 L C 2.124 178.984 176.870 -0.017 0.000 1.071 4 L CA 2.378 57.203 54.840 -0.024 0.000 0.749 4 L CB -0.443 41.598 42.059 -0.029 0.000 0.890 4 L HN 0.492 nan 8.230 nan 0.000 0.431 5 F N 0.128 120.023 119.950 -0.092 0.000 2.161 5 F HA -0.287 4.240 4.527 -0.001 0.000 0.300 5 F C 2.485 178.252 175.800 -0.056 0.000 1.089 5 F CA 1.849 59.795 58.000 -0.090 0.000 1.282 5 F CB -0.073 38.874 39.000 -0.088 0.000 1.010 5 F HN 0.062 nan 8.300 nan 0.000 0.485 6 S N 0.484 116.101 115.700 -0.139 0.000 2.356 6 S HA -0.217 4.252 4.470 -0.001 0.000 0.223 6 S C 1.820 176.306 174.600 -0.191 0.000 1.032 6 S CA 1.658 59.740 58.200 -0.197 0.000 1.005 6 S CB -0.338 62.837 63.200 -0.042 0.000 0.867 6 S HN 0.407 nan 8.310 nan 0.000 0.449 7 K N 0.797 121.130 120.400 -0.111 0.000 2.057 7 K HA 0.028 4.347 4.320 -0.001 0.000 0.207 7 K C 2.032 178.580 176.600 -0.085 0.000 1.049 7 K CA 1.200 57.451 56.287 -0.060 0.000 0.931 7 K CB -0.333 32.146 32.500 -0.035 0.000 0.714 7 K HN 0.300 nan 8.250 nan 0.000 0.440 8 I N 1.245 121.736 120.570 -0.132 0.000 2.179 8 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 8 I C 2.539 178.578 176.117 -0.131 0.000 1.088 8 I CA 1.221 62.485 61.300 -0.060 0.000 1.357 8 I CB -0.202 37.753 38.000 -0.075 0.000 1.051 8 I HN 0.153 nan 8.210 nan 0.000 0.409 9 K N 1.008 121.187 120.400 -0.368 0.000 2.074 9 K HA -0.284 4.036 4.320 -0.001 0.000 0.209 9 K C 2.098 178.582 176.600 -0.193 0.000 1.048 9 K CA 1.873 57.935 56.287 -0.374 0.000 0.926 9 K CB -0.124 31.983 32.500 -0.655 0.000 0.713 9 K HN 0.276 nan 8.250 nan 0.000 0.444 10 E N -0.001 120.097 120.200 -0.171 0.000 2.023 10 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 10 E C 1.983 178.473 176.600 -0.183 0.000 1.003 10 E CA 2.069 58.393 56.400 -0.128 0.000 0.809 10 E CB -0.020 29.638 29.700 -0.069 0.000 0.755 10 E HN 0.338 nan 8.360 nan 0.000 0.449 11 V N -0.410 119.367 119.914 -0.228 0.000 2.358 11 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 11 V C 2.503 178.515 176.094 -0.136 0.000 1.047 11 V CA 2.149 64.263 62.300 -0.311 0.000 1.035 11 V CB -1.668 29.975 31.823 -0.300 0.000 0.658 11 V HN 0.345 nan 8.190 nan 0.000 0.452 12 T N -1.254 113.288 114.554 -0.021 0.000 2.915 12 T HA -0.132 4.218 4.350 -0.001 0.000 0.269 12 T C 1.594 176.300 174.700 0.011 0.000 1.071 12 T CA 1.672 63.803 62.100 0.051 0.000 1.132 12 T CB -0.521 68.432 68.868 0.141 0.000 0.878 12 T HN 0.633 nan 8.240 nan 0.000 0.479 13 E N 0.330 120.513 120.200 -0.029 0.000 2.489 13 E HA 0.280 4.630 4.350 -0.001 0.000 0.193 13 E C -0.001 176.587 176.600 -0.020 0.000 1.057 13 E CA -0.314 56.075 56.400 -0.017 0.000 0.866 13 E CB -0.027 29.658 29.700 -0.026 0.000 0.916 13 E HN 0.555 nan 8.360 nan 0.000 0.500 14 L N 0.863 122.057 121.223 -0.049 0.000 2.452 14 L HA 0.225 4.565 4.340 -0.001 0.000 0.267 14 L C 0.211 177.081 176.870 -0.000 0.000 1.188 14 L CA -0.540 54.277 54.840 -0.039 0.000 0.821 14 L CB 0.754 42.758 42.059 -0.092 0.000 1.102 14 L HN -0.028 nan 8.230 nan 0.000 0.470 15 A N 2.789 125.622 122.820 0.022 0.000 2.316 15 A HA 0.754 5.074 4.320 -0.001 0.000 0.324 15 A C -0.326 177.290 177.584 0.053 0.000 1.375 15 A CA -0.313 51.752 52.037 0.047 0.000 0.882 15 A CB 0.605 19.642 19.000 0.062 0.000 1.152 15 A HN 0.714 nan 8.150 nan 0.000 0.512 16 A N 3.016 125.869 122.820 0.055 0.000 2.530 16 A HA 0.592 4.912 4.320 -0.001 0.000 0.279 16 A C -0.565 177.067 177.584 0.080 0.000 1.109 16 A CA -0.283 51.798 52.037 0.072 0.000 0.763 16 A CB 0.620 19.657 19.000 0.062 0.000 1.257 16 A HN 0.814 nan 8.150 nan 0.000 0.424 17 V N 1.581 121.550 119.914 0.092 0.000 3.083 17 V HA 0.288 4.408 4.120 -0.001 0.000 0.306 17 V C 1.117 177.285 176.094 0.123 0.000 1.077 17 V CA -0.169 62.182 62.300 0.086 0.000 1.073 17 V CB 1.826 33.678 31.823 0.049 0.000 1.081 17 V HN 0.948 nan 8.190 nan 0.000 0.474 18 S N 2.298 118.054 115.700 0.094 0.000 2.573 18 S HA 0.294 4.764 4.470 -0.001 0.000 0.297 18 S C 1.239 175.925 174.600 0.143 0.000 1.280 18 S CA 0.626 58.879 58.200 0.088 0.000 1.061 18 S CB 0.201 63.429 63.200 0.046 0.000 0.812 18 S HN 1.571 nan 8.310 nan 0.000 0.500 19 G N 1.977 110.813 108.800 0.060 0.000 2.253 19 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.251 19 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.251 19 G C 0.167 174.895 174.900 -0.286 0.000 0.998 19 G CA 0.185 45.237 45.100 -0.079 0.000 0.621 19 G HN 0.819 nan 8.290 nan 0.000 0.524 20 H N 0.672 119.754 119.070 0.021 0.000 2.651 20 H HA 0.171 4.727 4.556 -0.001 0.000 0.241 20 H C 0.973 176.317 175.328 0.027 0.000 1.225 20 H CA 0.404 56.465 56.048 0.022 0.000 0.942 20 H CB 0.497 30.270 29.762 0.018 0.000 1.996 20 H HN 0.639 nan 8.280 nan 0.000 0.600 21 E N 0.394 120.644 120.200 0.083 0.000 2.403 21 E HA 0.117 4.467 4.350 -0.001 0.000 0.188 21 E C 1.488 178.120 176.600 0.053 0.000 1.056 21 E CA 0.101 56.542 56.400 0.069 0.000 0.892 21 E CB 0.137 29.871 29.700 0.057 0.000 1.049 21 E HN 0.296 nan 8.360 nan 0.000 0.465 22 A N 2.681 125.533 122.820 0.054 0.000 1.915 22 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 22 A C -0.125 177.492 177.584 0.055 0.000 1.198 22 A CA 1.667 53.733 52.037 0.049 0.000 0.647 22 A CB -1.518 17.512 19.000 0.050 0.000 0.825 22 A HN 0.300 nan 8.150 nan 0.000 0.456 23 P HA -0.081 nan 4.420 nan 0.000 0.217 23 P C 1.534 178.875 177.300 0.068 0.000 1.150 23 P CA 1.333 64.469 63.100 0.060 0.000 0.832 23 P CB -0.130 31.601 31.700 0.052 0.000 0.787 24 V N -0.173 119.772 119.914 0.051 0.000 2.453 24 V HA -0.165 3.955 4.120 -0.001 0.000 0.247 24 V C 2.663 178.818 176.094 0.101 0.000 1.048 24 V CA 1.556 63.888 62.300 0.054 0.000 1.049 24 V CB -1.030 30.796 31.823 0.004 0.000 0.672 24 V HN 0.030 nan 8.190 nan 0.000 0.457 25 R N 0.697 121.232 120.500 0.059 0.000 2.080 25 R HA -0.220 4.120 4.340 -0.001 0.000 0.236 25 R C 2.369 178.699 176.300 0.049 0.000 1.137 25 R CA 1.955 58.077 56.100 0.036 0.000 0.943 25 R CB -0.635 29.678 30.300 0.022 0.000 0.846 25 R HN 0.449 nan 8.270 nan 0.000 0.431 26 A N 0.322 123.180 122.820 0.062 0.000 1.884 26 A HA -0.296 4.023 4.320 -0.001 0.000 0.219 26 A C 2.111 179.736 177.584 0.069 0.000 1.197 26 A CA 1.859 53.931 52.037 0.058 0.000 0.637 26 A CB -1.257 17.782 19.000 0.065 0.000 0.827 26 A HN 0.714 nan 8.150 nan 0.000 0.450 27 Y N 0.092 120.385 120.300 -0.011 0.000 2.128 27 Y HA -0.188 4.361 4.550 -0.001 0.000 0.284 27 Y C 1.997 177.884 175.900 -0.023 0.000 1.154 27 Y CA 2.113 60.205 58.100 -0.014 0.000 1.149 27 Y CB -0.282 38.169 38.460 -0.015 0.000 0.976 27 Y HN 0.221 nan 8.280 nan 0.000 0.505 28 L N -0.057 121.168 121.223 0.003 0.000 2.156 28 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 28 L C 2.736 179.525 176.870 -0.135 0.000 1.095 28 L CA 1.288 56.062 54.840 -0.111 0.000 0.770 28 L CB -0.423 41.630 42.059 -0.009 0.000 0.914 28 L HN 0.212 nan 8.230 nan 0.000 0.439 29 R N 0.268 120.718 120.500 -0.083 0.000 2.073 29 R HA -0.223 4.117 4.340 -0.001 0.000 0.234 29 R C 2.270 178.518 176.300 -0.087 0.000 1.134 29 R CA 1.632 57.692 56.100 -0.067 0.000 0.952 29 R CB -0.213 30.068 30.300 -0.032 0.000 0.850 29 R HN 0.226 nan 8.270 nan 0.000 0.433 30 E N 0.655 120.786 120.200 -0.115 0.000 2.204 30 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 30 E C 0.960 177.474 176.600 -0.144 0.000 0.990 30 E CA 1.190 57.516 56.400 -0.122 0.000 0.821 30 E CB 0.220 29.848 29.700 -0.121 0.000 0.750 30 E HN 0.389 nan 8.360 nan 0.000 0.477 31 K N -0.521 119.748 120.400 -0.217 0.000 2.354 31 K HA 0.047 4.366 4.320 -0.001 0.000 0.194 31 K C 1.741 178.332 176.600 -0.015 0.000 1.038 31 K CA -0.141 56.049 56.287 -0.163 0.000 1.052 31 K CB 0.482 32.766 32.500 -0.360 0.000 0.861 31 K HN 0.042 nan 8.250 nan 0.000 0.535 32 L N 0.781 121.976 121.223 -0.046 0.000 2.221 32 L HA 0.032 4.372 4.340 -0.001 0.000 0.202 32 L C 2.108 178.983 176.870 0.008 0.000 1.074 32 L CA 1.616 56.451 54.840 -0.008 0.000 0.795 32 L CB -0.699 41.322 42.059 -0.063 0.000 0.960 32 L HN 0.009 nan 8.230 nan 0.000 0.458 33 T N 1.250 115.783 114.554 -0.036 0.000 2.624 33 T HA -0.158 4.192 4.350 -0.001 0.000 0.266 33 T C -0.735 173.908 174.700 -0.095 0.000 1.050 33 T CA 2.363 64.427 62.100 -0.059 0.000 1.163 33 T CB -1.167 67.665 68.868 -0.061 0.000 0.861 33 T HN 0.277 nan 8.240 nan 0.000 0.443 34 P HA 0.040 nan 4.420 nan 0.000 0.245 34 P C 0.401 177.434 177.300 -0.445 0.000 1.206 34 P CA 0.981 63.886 63.100 -0.326 0.000 0.781 34 P CB 0.023 31.460 31.700 -0.439 0.000 0.994 35 H N -1.438 117.595 119.070 -0.062 0.000 2.528 35 H HA 0.387 4.943 4.556 -0.001 0.000 0.282 35 H C 0.001 175.287 175.328 -0.071 0.000 1.097 35 H CA -0.097 55.916 56.048 -0.059 0.000 1.121 35 H CB 1.087 30.814 29.762 -0.060 0.000 1.590 35 H HN -0.053 nan 8.280 nan 0.000 0.553 36 V N 0.851 120.756 119.914 -0.015 0.000 2.971 36 V HA 0.033 4.153 4.120 -0.001 0.000 0.309 36 V C 0.294 176.340 176.094 -0.080 0.000 1.130 36 V CA -0.701 61.562 62.300 -0.061 0.000 0.964 36 V CB 3.102 34.880 31.823 -0.076 0.000 1.029 36 V HN 0.096 nan 8.190 nan 0.000 0.427 37 D N 1.429 121.761 120.400 -0.114 0.000 2.234 37 D HA 0.065 4.704 4.640 -0.001 0.000 0.205 37 D C 0.530 176.790 176.300 -0.065 0.000 0.962 37 D CA 1.089 55.048 54.000 -0.068 0.000 0.855 37 D CB 0.808 41.595 40.800 -0.021 0.000 0.951 37 D HN 0.670 nan 8.370 nan 0.000 0.500 38 E N -0.524 119.598 120.200 -0.130 0.000 2.375 38 E HA 0.320 4.669 4.350 -0.001 0.000 0.280 38 E C -1.831 174.712 176.600 -0.095 0.000 0.972 38 E CA -0.452 55.895 56.400 -0.087 0.000 0.782 38 E CB 2.449 32.103 29.700 -0.078 0.000 1.229 38 E HN -0.323 nan 8.360 nan 0.000 0.439 39 V N 4.162 124.052 119.914 -0.040 0.000 2.376 39 V HA 0.417 4.537 4.120 -0.001 0.000 0.287 39 V C 0.028 176.141 176.094 0.033 0.000 1.015 39 V CA -0.544 61.744 62.300 -0.020 0.000 0.834 39 V CB 1.128 32.940 31.823 -0.018 0.000 1.001 39 V HN 0.506 nan 8.190 nan 0.000 0.428 40 V N 2.204 122.159 119.914 0.069 0.000 3.166 40 V HA 0.924 5.044 4.120 -0.001 0.000 0.317 40 V C -0.255 175.998 176.094 0.265 0.000 1.136 40 V CA -0.624 61.780 62.300 0.174 0.000 1.035 40 V CB 2.145 34.123 31.823 0.259 0.000 1.110 40 V HN 0.718 nan 8.190 nan 0.000 0.450 41 T N 0.840 115.600 114.554 0.344 0.000 2.956 41 T HA 0.489 4.839 4.350 -0.001 0.000 0.312 41 T C -1.272 173.644 174.700 0.360 0.000 1.151 41 T CA -0.238 62.076 62.100 0.357 0.000 1.024 41 T CB 1.505 70.487 68.868 0.191 0.000 1.140 41 T HN 1.272 nan 8.240 nan 0.000 0.473 42 D N 1.567 122.184 120.400 0.361 0.000 2.433 42 D HA 0.370 5.009 4.640 -0.001 0.000 0.255 42 D C 1.626 177.976 176.300 0.084 0.000 1.226 42 D CA 0.049 54.136 54.000 0.145 0.000 1.015 42 D CB 0.008 40.858 40.800 0.083 0.000 1.091 42 D HN 0.591 nan 8.370 nan 0.000 0.527 43 G N -1.077 107.733 108.800 0.016 0.000 2.498 43 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.219 43 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.219 43 G C 0.982 175.893 174.900 0.018 0.000 1.119 43 G CA 0.326 45.431 45.100 0.008 0.000 0.766 43 G HN 0.325 nan 8.290 nan 0.000 0.552 44 L N -0.723 120.522 121.223 0.036 0.000 2.766 44 L HA 0.425 4.764 4.340 -0.001 0.000 0.242 44 L C 1.773 178.669 176.870 0.044 0.000 1.136 44 L CA 0.682 55.540 54.840 0.030 0.000 0.933 44 L CB 0.591 42.667 42.059 0.028 0.000 1.241 44 L HN 0.318 nan 8.230 nan 0.000 0.522 45 G N -1.337 107.509 108.800 0.077 0.000 2.175 45 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.182 45 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.182 45 G C 0.685 175.642 174.900 0.095 0.000 1.003 45 G CA -0.346 44.798 45.100 0.073 0.000 0.666 45 G HN 0.569 nan 8.290 nan 0.000 0.506 46 G N 0.443 109.345 108.800 0.171 0.000 2.378 46 G HA2 0.619 4.578 3.960 -0.001 0.000 0.255 46 G HA3 0.619 4.578 3.960 -0.001 0.000 0.255 46 G C 0.096 175.088 174.900 0.155 0.000 1.270 46 G CA 0.067 45.273 45.100 0.177 0.000 0.876 46 G HN 0.964 nan 8.290 nan 0.000 0.521 47 I N 0.242 120.692 120.570 -0.199 0.000 2.392 47 I HA 0.699 4.869 4.170 -0.001 0.000 0.295 47 I C -0.725 175.047 176.117 -0.575 0.000 0.985 47 I CA -1.018 60.185 61.300 -0.162 0.000 1.221 47 I CB 1.324 39.244 38.000 -0.133 0.000 1.366 47 I HN 0.224 nan 8.210 nan 0.000 0.467 48 F N 2.349 122.283 119.950 -0.026 0.000 2.588 48 F HA 0.763 5.290 4.527 -0.000 0.000 0.310 48 F C 0.559 176.259 175.800 -0.167 0.000 1.082 48 F CA -0.927 57.000 58.000 -0.122 0.000 0.929 48 F CB 2.300 41.140 39.000 -0.267 0.000 1.254 48 F HN 0.638 nan 8.300 nan 0.000 0.455 49 G N 2.435 111.223 108.800 -0.020 0.000 2.335 49 G HA2 0.629 4.588 3.960 -0.001 0.000 0.316 49 G HA3 0.629 4.588 3.960 -0.001 0.000 0.316 49 G C -0.862 173.882 174.900 -0.260 0.000 1.129 49 G CA -0.557 44.471 45.100 -0.120 0.000 0.899 49 G HN 0.572 nan 8.290 nan 0.000 0.448 50 I N 1.579 121.907 120.570 -0.403 0.000 2.325 50 I HA 0.267 4.436 4.170 -0.001 0.000 0.291 50 I C 0.354 176.107 176.117 -0.606 0.000 1.019 50 I CA -0.409 60.458 61.300 -0.722 0.000 1.302 50 I CB 1.574 39.059 38.000 -0.858 0.000 1.401 50 I HN 0.298 nan 8.210 nan 0.000 0.485 51 K N 6.440 126.529 120.400 -0.519 0.000 2.414 51 K HA 0.280 4.600 4.320 -0.001 0.000 0.251 51 K C -0.369 176.064 176.600 -0.278 0.000 1.037 51 K CA -0.598 55.489 56.287 -0.333 0.000 0.980 51 K CB 0.353 32.746 32.500 -0.179 0.000 1.280 51 K HN 0.489 nan 8.250 nan 0.000 0.451 52 H N 0.646 119.646 119.070 -0.116 0.000 2.871 52 H HA 0.001 4.556 4.556 -0.001 0.000 0.355 52 H C -0.057 175.242 175.328 -0.049 0.000 1.092 52 H CA 0.368 56.368 56.048 -0.081 0.000 1.420 52 H CB 1.585 31.310 29.762 -0.062 0.000 1.400 52 H HN 0.464 nan 8.280 nan 0.000 0.604 53 S N 0.983 116.750 115.700 0.112 0.000 2.501 53 S HA 0.143 4.613 4.470 -0.001 0.000 0.301 53 S C 0.981 175.605 174.600 0.040 0.000 1.096 53 S CA -0.746 57.486 58.200 0.054 0.000 1.063 53 S CB 1.225 64.448 63.200 0.039 0.000 1.042 53 S HN 0.663 nan 8.310 nan 0.000 0.494 54 E N 2.045 122.259 120.200 0.024 0.000 2.285 54 E HA 0.125 4.475 4.350 -0.001 0.000 0.194 54 E C 0.881 177.487 176.600 0.009 0.000 0.997 54 E CA 0.349 56.756 56.400 0.012 0.000 0.845 54 E CB 0.078 29.783 29.700 0.008 0.000 0.782 54 E HN 0.752 nan 8.360 nan 0.000 0.491 55 A N 0.628 123.455 122.820 0.012 0.000 2.466 55 A HA 0.068 4.388 4.320 -0.001 0.000 0.238 55 A C 1.481 179.070 177.584 0.009 0.000 1.074 55 A CA -0.236 51.807 52.037 0.009 0.000 0.774 55 A CB 0.548 19.553 19.000 0.009 0.000 1.015 55 A HN 0.001 nan 8.150 nan 0.000 0.498 56 V N 1.039 120.956 119.914 0.005 0.000 2.221 56 V HA -0.128 3.991 4.120 -0.001 0.000 0.240 56 V C 1.684 177.783 176.094 0.007 0.000 1.041 56 V CA 2.241 64.543 62.300 0.004 0.000 0.991 56 V CB -0.708 31.116 31.823 0.002 0.000 0.634 56 V HN 0.912 nan 8.190 nan 0.000 0.450 57 D N 0.481 120.885 120.400 0.006 0.000 2.538 57 D HA 0.289 4.929 4.640 -0.001 0.000 0.234 57 D C 0.496 176.801 176.300 0.010 0.000 1.191 57 D CA 0.081 54.085 54.000 0.007 0.000 0.828 57 D CB -0.506 40.295 40.800 0.002 0.000 0.981 57 D HN 0.452 nan 8.370 nan 0.000 0.490 58 A N 2.030 124.859 122.820 0.016 0.000 2.573 58 A HA 0.211 4.531 4.320 -0.001 0.000 0.250 58 A C -2.050 175.552 177.584 0.030 0.000 1.049 58 A CA -0.587 51.463 52.037 0.022 0.000 0.767 58 A CB -0.145 18.874 19.000 0.032 0.000 0.965 58 A HN 0.240 nan 8.150 nan 0.000 0.514 59 P HA 0.240 nan 4.420 nan 0.000 0.284 59 P C -0.601 176.731 177.300 0.052 0.000 1.253 59 P CA -0.474 62.639 63.100 0.022 0.000 0.800 59 P CB 0.736 32.430 31.700 -0.009 0.000 0.961 60 R N 1.364 121.906 120.500 0.070 0.000 2.370 60 R HA 0.320 4.659 4.340 -0.001 0.000 0.309 60 R C -0.417 175.932 176.300 0.082 0.000 1.059 60 R CA -0.273 55.896 56.100 0.115 0.000 0.981 60 R CB 0.231 30.574 30.300 0.071 0.000 0.972 60 R HN 0.315 nan 8.270 nan 0.000 0.437 61 V N 5.624 125.612 119.914 0.123 0.000 2.448 61 V HA 0.262 4.382 4.120 -0.001 0.000 0.295 61 V C -0.686 175.494 176.094 0.143 0.000 1.025 61 V CA -0.864 61.490 62.300 0.090 0.000 0.859 61 V CB 1.730 33.578 31.823 0.042 0.000 0.988 61 V HN 0.466 nan 8.190 nan 0.000 0.431 62 L N 7.061 128.371 121.223 0.145 0.000 2.313 62 L HA 0.727 5.067 4.340 -0.001 0.000 0.283 62 L C -0.590 176.380 176.870 0.167 0.000 1.013 62 L CA 0.032 54.996 54.840 0.205 0.000 0.816 62 L CB 1.731 43.932 42.059 0.237 0.000 1.236 62 L HN 0.426 nan 8.230 nan 0.000 0.419 63 V N 4.809 124.801 119.914 0.129 0.000 2.448 63 V HA 0.940 5.060 4.120 -0.001 0.000 0.295 63 V C -0.081 176.103 176.094 0.149 0.000 1.025 63 V CA -0.217 62.084 62.300 0.000 0.000 0.859 63 V CB 1.109 32.903 31.823 -0.048 0.000 0.988 63 V HN 0.998 nan 8.190 nan 0.000 0.431 64 A N 3.550 126.426 122.820 0.093 0.000 2.488 64 A HA 0.879 5.199 4.320 -0.001 0.000 0.298 64 A C -0.159 177.485 177.584 0.100 0.000 1.044 64 A CA -0.116 52.081 52.037 0.268 0.000 0.693 64 A CB 2.009 21.411 19.000 0.670 0.000 1.272 64 A HN 0.939 nan 8.150 nan 0.000 0.402 65 S N 1.144 116.864 115.700 0.033 0.000 2.618 65 S HA 0.852 5.322 4.470 -0.001 0.000 0.284 65 S C -0.128 174.520 174.600 0.080 0.000 1.102 65 S CA -0.258 57.926 58.200 -0.027 0.000 0.984 65 S CB 0.582 63.666 63.200 -0.194 0.000 1.280 65 S HN 1.359 nan 8.310 nan 0.000 0.525 66 H N -1.535 117.526 119.070 -0.015 0.000 2.894 66 H HA 0.478 5.034 4.556 -0.000 0.000 0.367 66 H C -0.329 174.983 175.328 -0.026 0.000 1.144 66 H CA -0.948 55.100 56.048 0.002 0.000 1.180 66 H CB 1.273 31.055 29.762 0.033 0.000 1.758 66 H HN 0.554 nan 8.280 nan 0.000 0.541 67 M N 0.724 120.371 119.600 0.078 0.000 2.476 67 M HA -0.019 4.461 4.480 -0.001 0.000 0.262 67 M C -0.071 176.265 176.300 0.059 0.000 1.111 67 M CA 0.294 55.601 55.300 0.012 0.000 1.127 67 M CB 0.066 32.674 32.600 0.013 0.000 1.376 67 M HN 0.587 nan 8.290 nan 0.000 0.465 68 D N 2.092 122.595 120.400 0.172 0.000 2.329 68 D HA 0.148 4.788 4.640 -0.001 0.000 0.246 68 D C -0.304 176.087 176.300 0.152 0.000 1.111 68 D CA -0.174 53.914 54.000 0.147 0.000 0.941 68 D CB 0.834 41.706 40.800 0.119 0.000 1.169 68 D HN 0.362 nan 8.370 nan 0.000 0.441 69 E N -0.799 119.445 120.200 0.072 0.000 2.336 69 E HA 0.455 4.805 4.350 -0.001 0.000 0.267 69 E C -0.191 176.388 176.600 -0.035 0.000 0.906 69 E CA -1.244 55.168 56.400 0.021 0.000 0.781 69 E CB 1.835 31.547 29.700 0.020 0.000 1.261 69 E HN 0.366 nan 8.360 nan 0.000 0.436 70 V N -0.596 119.208 119.914 -0.183 0.000 2.843 70 V HA 0.669 4.789 4.120 -0.001 0.000 0.305 70 V C 0.417 176.606 176.094 0.157 0.000 1.065 70 V CA 0.900 63.065 62.300 -0.226 0.000 1.116 70 V CB 0.266 31.570 31.823 -0.866 0.000 0.968 70 V HN 0.962 nan 8.190 nan 0.000 0.487 71 G N 2.689 111.653 108.800 0.272 0.000 2.510 71 G HA2 0.637 4.597 3.960 -0.001 0.000 0.277 71 G HA3 0.637 4.597 3.960 -0.001 0.000 0.277 71 G C -1.598 172.972 174.900 -0.549 0.000 1.223 71 G CA -0.751 44.425 45.100 0.126 0.000 0.887 71 G HN 0.695 nan 8.290 nan 0.000 0.485 72 F N -0.649 119.222 119.950 -0.131 0.000 2.691 72 F HA 0.867 5.394 4.527 -0.001 0.000 0.334 72 F C 0.137 175.761 175.800 -0.293 0.000 1.107 72 F CA -0.851 56.953 58.000 -0.327 0.000 0.991 72 F CB 2.595 41.166 39.000 -0.717 0.000 1.400 72 F HN 0.497 nan 8.300 nan 0.000 0.503 73 M N 1.145 120.682 119.600 -0.105 0.000 2.371 73 M HA 0.523 5.002 4.480 -0.001 0.000 0.287 73 M C -1.860 174.323 176.300 -0.195 0.000 1.149 73 M CA -0.761 54.446 55.300 -0.156 0.000 0.929 73 M CB 1.776 34.319 32.600 -0.097 0.000 1.683 73 M HN 0.288 nan 8.290 nan 0.000 0.470 74 V N 4.151 123.929 119.914 -0.228 0.000 2.493 74 V HA 0.046 4.166 4.120 -0.001 0.000 0.292 74 V C 1.029 177.063 176.094 -0.100 0.000 1.016 74 V CA 0.909 63.091 62.300 -0.196 0.000 1.097 74 V CB 0.488 32.168 31.823 -0.239 0.000 0.947 74 V HN 1.047 nan 8.190 nan 0.000 0.479 75 S N 2.719 118.382 115.700 -0.062 0.000 2.483 75 S HA 0.174 4.644 4.470 -0.001 0.000 0.221 75 S C 0.394 174.997 174.600 0.004 0.000 1.030 75 S CA 0.138 58.323 58.200 -0.024 0.000 0.925 75 S CB 0.083 63.273 63.200 -0.018 0.000 0.795 75 S HN 0.953 nan 8.310 nan 0.000 0.511 76 E N -0.066 120.154 120.200 0.034 0.000 2.388 76 E HA 0.505 4.855 4.350 -0.001 0.000 0.280 76 E C -1.805 174.881 176.600 0.144 0.000 1.019 76 E CA -1.043 55.395 56.400 0.063 0.000 0.806 76 E CB 0.705 30.430 29.700 0.041 0.000 1.246 76 E HN 0.208 nan 8.360 nan 0.000 0.443 77 I N 2.120 122.775 120.570 0.143 0.000 2.330 77 I HA 0.306 4.476 4.170 -0.001 0.000 0.289 77 I C 0.272 176.414 176.117 0.042 0.000 1.001 77 I CA -1.016 60.383 61.300 0.167 0.000 1.193 77 I CB 1.094 39.213 38.000 0.199 0.000 1.345 77 I HN 0.267 nan 8.210 nan 0.000 0.461 78 K N 6.822 127.213 120.400 -0.014 0.000 2.180 78 K HA 0.202 4.522 4.320 -0.001 0.000 0.251 78 K C -1.625 174.952 176.600 -0.038 0.000 1.014 78 K CA -1.427 54.843 56.287 -0.028 0.000 0.913 78 K CB 0.650 33.122 32.500 -0.046 0.000 1.008 78 K HN 0.187 nan 8.250 nan 0.000 0.490 79 P HA -0.137 nan 4.420 nan 0.000 0.225 79 P C 0.399 177.683 177.300 -0.027 0.000 1.148 79 P CA 1.129 64.218 63.100 -0.019 0.000 0.779 79 P CB 0.144 31.837 31.700 -0.011 0.000 0.780 80 D N -1.708 118.666 120.400 -0.043 0.000 2.340 80 D HA 0.071 4.711 4.640 -0.001 0.000 0.220 80 D C 1.452 177.713 176.300 -0.065 0.000 1.039 80 D CA 0.598 54.571 54.000 -0.045 0.000 0.866 80 D CB -0.781 39.992 40.800 -0.045 0.000 0.913 80 D HN 0.204 nan 8.370 nan 0.000 0.523 81 G N -0.080 108.657 108.800 -0.105 0.000 2.194 81 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.236 81 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.236 81 G C 0.607 175.239 174.900 -0.446 0.000 0.987 81 G CA 0.547 45.559 45.100 -0.147 0.000 0.635 81 G HN 0.778 nan 8.290 nan 0.000 0.520 82 T N -1.099 113.193 114.554 -0.438 0.000 2.771 82 T HA 0.730 5.080 4.350 -0.001 0.000 0.290 82 T C 0.008 174.220 174.700 -0.814 0.000 1.005 82 T CA -0.233 61.492 62.100 -0.626 0.000 0.944 82 T CB 1.316 70.042 68.868 -0.237 0.000 1.147 82 T HN 0.565 nan 8.240 nan 0.000 0.534 83 F N -0.760 119.243 119.950 0.088 0.000 2.576 83 F HA 0.673 5.200 4.527 -0.001 0.000 0.313 83 F C 0.356 176.176 175.800 0.034 0.000 1.078 83 F CA -1.392 56.634 58.000 0.042 0.000 0.921 83 F CB 1.660 40.669 39.000 0.015 0.000 1.232 83 F HN 0.259 nan 8.300 nan 0.000 0.459 84 R N 1.267 121.860 120.500 0.156 0.000 2.604 84 R HA 0.806 5.145 4.340 -0.001 0.000 0.287 84 R C -0.633 175.638 176.300 -0.047 0.000 0.970 84 R CA -0.824 55.313 56.100 0.062 0.000 0.946 84 R CB 1.871 32.196 30.300 0.042 0.000 1.127 84 R HN 0.635 nan 8.270 nan 0.000 0.473 85 V N -1.546 118.275 119.914 -0.154 0.000 3.158 85 V HA 0.760 4.879 4.120 -0.001 0.000 0.315 85 V C -0.468 175.571 176.094 -0.092 0.000 1.148 85 V CA -0.909 61.236 62.300 -0.257 0.000 1.042 85 V CB 2.222 33.626 31.823 -0.698 0.000 1.101 85 V HN 0.352 nan 8.190 nan 0.000 0.448 86 V N 1.459 121.345 119.914 -0.046 0.000 2.735 86 V HA 0.561 4.681 4.120 -0.001 0.000 0.310 86 V C -0.190 175.958 176.094 0.091 0.000 1.061 86 V CA -0.391 61.929 62.300 0.035 0.000 0.913 86 V CB 1.987 33.819 31.823 0.015 0.000 1.005 86 V HN 1.252 nan 8.190 nan 0.000 0.428 87 E N 6.208 126.484 120.200 0.126 0.000 2.338 87 E HA 0.406 4.755 4.350 -0.001 0.000 0.272 87 E C -0.821 175.771 176.600 -0.014 0.000 1.029 87 E CA -0.354 56.066 56.400 0.032 0.000 0.872 87 E CB 1.210 31.003 29.700 0.156 0.000 1.015 87 E HN 0.568 nan 8.360 nan 0.000 0.417 88 I N 3.293 123.805 120.570 -0.097 0.000 2.371 88 I HA 0.439 4.609 4.170 -0.001 0.000 0.282 88 I C 0.450 176.560 176.117 -0.011 0.000 1.031 88 I CA -0.144 61.140 61.300 -0.026 0.000 1.180 88 I CB 0.449 38.432 38.000 -0.028 0.000 1.336 88 I HN 0.964 nan 8.210 nan 0.000 0.467 89 G N 4.162 112.956 108.800 -0.009 0.000 2.712 89 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.683 89 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.683 89 G C -0.156 174.750 174.900 0.011 0.000 1.320 89 G CA -0.525 44.536 45.100 -0.066 0.000 0.847 89 G HN 0.908 nan 8.290 nan 0.000 0.553 90 G N -0.872 107.945 108.800 0.029 0.000 2.356 90 G HA2 0.499 4.459 3.960 -0.001 0.000 0.300 90 G HA3 0.499 4.459 3.960 -0.001 0.000 0.300 90 G C -0.429 174.538 174.900 0.112 0.000 1.107 90 G CA -0.269 44.912 45.100 0.136 0.000 0.960 90 G HN 0.672 nan 8.290 nan 0.000 0.418 91 W N 1.988 123.358 121.300 0.117 0.000 2.429 91 W HA 0.306 4.965 4.660 -0.001 0.000 0.314 91 W C 0.350 176.984 176.519 0.191 0.000 1.062 91 W CA -0.978 56.468 57.345 0.168 0.000 1.211 91 W CB 1.379 30.946 29.460 0.179 0.000 1.305 91 W HN 0.398 nan 8.180 nan 0.000 0.476 92 N N 4.734 123.676 118.700 0.403 0.000 2.438 92 N HA 0.043 4.783 4.740 -0.001 0.000 0.267 92 N C -1.517 174.211 175.510 0.362 0.000 1.222 92 N CA -1.210 52.025 53.050 0.308 0.000 0.930 92 N CB 1.306 39.931 38.487 0.231 0.000 1.083 92 N HN 0.106 nan 8.380 nan 0.000 0.476 93 P HA -0.106 nan 4.420 nan 0.000 0.219 93 P C 1.390 178.809 177.300 0.198 0.000 1.146 93 P CA 1.104 64.347 63.100 0.238 0.000 0.808 93 P CB 0.198 31.997 31.700 0.166 0.000 0.779 94 M N -1.115 118.590 119.600 0.175 0.000 2.460 94 M HA -0.044 4.435 4.480 -0.001 0.000 0.263 94 M C 1.704 178.095 176.300 0.152 0.000 1.071 94 M CA 1.258 56.638 55.300 0.133 0.000 1.096 94 M CB -1.339 31.321 32.600 0.101 0.000 1.408 94 M HN -0.023 nan 8.290 nan 0.000 0.463 95 V N -4.080 115.980 119.914 0.242 0.000 3.650 95 V HA 0.085 4.205 4.120 -0.001 0.000 0.271 95 V C 1.943 178.215 176.094 0.296 0.000 1.281 95 V CA 0.216 62.683 62.300 0.278 0.000 1.120 95 V CB -0.770 31.281 31.823 0.380 0.000 0.856 95 V HN 0.119 nan 8.190 nan 0.000 0.443 96 V N 0.601 120.680 119.914 0.275 0.000 2.591 96 V HA -0.002 4.118 4.120 -0.001 0.000 0.249 96 V C 1.490 177.592 176.094 0.012 0.000 1.053 96 V CA 1.347 63.761 62.300 0.190 0.000 1.068 96 V CB -0.569 31.345 31.823 0.151 0.000 0.689 96 V HN 0.547 nan 8.190 nan 0.000 0.462 97 S N 0.397 116.087 115.700 -0.018 0.000 2.562 97 S HA 0.230 4.699 4.470 -0.001 0.000 0.281 97 S C 0.792 175.324 174.600 -0.113 0.000 1.333 97 S CA 0.051 58.193 58.200 -0.097 0.000 1.052 97 S CB 0.813 63.975 63.200 -0.063 0.000 0.884 97 S HN 0.572 nan 8.310 nan 0.000 0.506 98 S N 1.874 117.479 115.700 -0.159 0.000 3.697 98 S HA -0.114 4.355 4.470 -0.001 0.000 0.388 98 S C -0.352 174.130 174.600 -0.197 0.000 0.941 98 S CA 0.505 58.614 58.200 -0.153 0.000 1.247 98 S CB -0.991 62.141 63.200 -0.113 0.000 0.904 98 S HN 0.657 nan 8.310 nan 0.000 0.518 99 Q N 0.506 120.159 119.800 -0.245 0.000 2.394 99 Q HA 0.446 4.786 4.340 -0.001 0.000 0.273 99 Q C 0.152 175.876 176.000 -0.460 0.000 1.089 99 Q CA -0.745 54.756 55.803 -0.503 0.000 0.812 99 Q CB 1.412 29.674 28.738 -0.793 0.000 1.353 99 Q HN 0.346 nan 8.270 nan 0.000 0.438 100 R N 1.318 121.530 120.500 -0.479 0.000 2.357 100 R HA 0.557 4.897 4.340 -0.001 0.000 0.296 100 R C -0.694 175.400 176.300 -0.344 0.000 1.052 100 R CA 0.112 56.075 56.100 -0.229 0.000 0.988 100 R CB 0.494 30.740 30.300 -0.090 0.000 1.025 100 R HN 0.396 nan 8.270 nan 0.000 0.469 101 F N 0.528 120.594 119.950 0.193 0.000 2.675 101 F HA 0.444 4.971 4.527 -0.001 0.000 0.324 101 F C -0.067 175.819 175.800 0.143 0.000 1.106 101 F CA -0.979 57.152 58.000 0.218 0.000 0.970 101 F CB 1.472 40.631 39.000 0.265 0.000 1.385 101 F HN 0.088 nan 8.300 nan 0.000 0.489 102 K N 1.512 122.119 120.400 0.345 0.000 2.358 102 K HA 0.533 4.852 4.320 -0.001 0.000 0.260 102 K C -1.448 175.249 176.600 0.162 0.000 0.956 102 K CA -0.559 55.852 56.287 0.205 0.000 0.834 102 K CB 2.214 34.803 32.500 0.148 0.000 1.102 102 K HN 0.486 nan 8.250 nan 0.000 0.431 103 L N 4.579 125.869 121.223 0.111 0.000 2.275 103 L HA 0.350 4.689 4.340 -0.001 0.000 0.288 103 L C -1.353 175.535 176.870 0.030 0.000 1.046 103 L CA -0.946 53.906 54.840 0.019 0.000 0.805 103 L CB 0.510 42.537 42.059 -0.054 0.000 1.193 103 L HN 0.443 nan 8.230 nan 0.000 0.426 104 L N 5.142 126.360 121.223 -0.009 0.000 2.276 104 L HA 0.413 4.753 4.340 -0.001 0.000 0.286 104 L C 0.399 177.265 176.870 -0.007 0.000 1.024 104 L CA 0.110 54.959 54.840 0.014 0.000 0.826 104 L CB 1.265 43.327 42.059 0.005 0.000 1.211 104 L HN 0.571 nan 8.230 nan 0.000 0.422 105 T N 2.243 116.821 114.554 0.040 0.000 2.860 105 T HA 0.132 4.481 4.350 -0.001 0.000 0.299 105 T C 1.453 176.163 174.700 0.016 0.000 1.045 105 T CA -0.347 61.761 62.100 0.013 0.000 1.071 105 T CB 1.038 69.920 68.868 0.023 0.000 0.985 105 T HN 0.519 nan 8.240 nan 0.000 0.537 106 R N 0.872 121.369 120.500 -0.006 0.000 2.115 106 R HA -0.104 4.236 4.340 -0.001 0.000 0.230 106 R C 1.251 177.560 176.300 0.016 0.000 1.111 106 R CA 1.567 57.674 56.100 0.012 0.000 0.976 106 R CB -0.066 30.236 30.300 0.002 0.000 0.870 106 R HN 0.719 nan 8.270 nan 0.000 0.445 107 D N -1.605 118.790 120.400 -0.008 0.000 2.325 107 D HA 0.085 4.724 4.640 -0.001 0.000 0.234 107 D C 0.882 177.238 176.300 0.093 0.000 1.122 107 D CA 0.646 54.652 54.000 0.009 0.000 0.850 107 D CB 0.388 41.154 40.800 -0.056 0.000 0.921 107 D HN 0.325 nan 8.370 nan 0.000 0.513 108 G N -0.174 108.692 108.800 0.110 0.000 2.176 108 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.253 108 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.253 108 G C 0.109 175.140 174.900 0.218 0.000 0.979 108 G CA -0.019 45.168 45.100 0.145 0.000 0.641 108 G HN 0.613 nan 8.290 nan 0.000 0.530 109 H N 1.284 120.394 119.070 0.067 0.000 2.928 109 H HA 0.273 4.828 4.556 -0.001 0.000 0.338 109 H C -0.036 175.347 175.328 0.092 0.000 1.047 109 H CA 0.391 56.499 56.048 0.100 0.000 1.435 109 H CB 0.574 30.422 29.762 0.143 0.000 1.428 109 H HN 0.397 nan 8.280 nan 0.000 0.590 110 E N 3.716 124.016 120.200 0.167 0.000 2.121 110 E HA 0.135 4.485 4.350 -0.001 0.000 0.255 110 E C -0.530 176.150 176.600 0.134 0.000 0.906 110 E CA -0.620 55.856 56.400 0.128 0.000 0.745 110 E CB 0.888 30.641 29.700 0.089 0.000 1.155 110 E HN 0.367 nan 8.360 nan 0.000 0.424 111 I N 1.072 121.738 120.570 0.160 0.000 2.336 111 I HA 0.403 4.573 4.170 -0.001 0.000 0.292 111 I C -2.757 173.441 176.117 0.133 0.000 0.991 111 I CA -2.684 58.716 61.300 0.166 0.000 1.227 111 I CB 0.951 39.113 38.000 0.270 0.000 1.366 111 I HN 0.073 nan 8.210 nan 0.000 0.466 112 P HA 0.198 nan 4.420 nan 0.000 0.267 112 P C -1.118 176.244 177.300 0.102 0.000 1.209 112 P CA 0.023 63.172 63.100 0.082 0.000 0.763 112 P CB 0.765 32.479 31.700 0.023 0.000 0.816 113 V N 5.420 125.446 119.914 0.187 0.000 2.686 113 V HA 0.463 4.582 4.120 -0.001 0.000 0.306 113 V C 0.285 176.562 176.094 0.306 0.000 1.065 113 V CA -0.646 61.807 62.300 0.254 0.000 0.894 113 V CB 1.776 33.790 31.823 0.317 0.000 1.004 113 V HN 0.407 nan 8.190 nan 0.000 0.424 114 I N 2.013 122.690 120.570 0.178 0.000 2.863 114 I HA 0.917 5.086 4.170 -0.001 0.000 0.311 114 I C 0.181 176.230 176.117 -0.113 0.000 1.026 114 I CA -0.495 60.864 61.300 0.097 0.000 1.077 114 I CB 2.432 40.422 38.000 -0.018 0.000 1.262 114 I HN 0.600 nan 8.210 nan 0.000 0.461 115 S N 2.047 117.578 115.700 -0.282 0.000 2.565 115 S HA 0.764 5.233 4.470 -0.001 0.000 0.290 115 S C 0.202 174.584 174.600 -0.363 0.000 1.150 115 S CA -0.463 57.324 58.200 -0.689 0.000 1.058 115 S CB 1.357 63.992 63.200 -0.941 0.000 1.032 115 S HN 1.078 nan 8.310 nan 0.000 0.510 133 A N 2.379 125.231 122.820 0.054 0.000 2.289 133 A HA 0.516 4.836 4.320 -0.001 0.000 0.298 133 A C 1.464 179.091 177.584 0.073 0.000 1.208 133 A CA -0.758 51.318 52.037 0.066 0.000 0.845 133 A CB 0.280 19.312 19.000 0.053 0.000 1.125 133 A HN 0.559 nan 8.150 nan 0.000 0.517 134 I N 2.302 122.933 120.570 0.103 0.000 2.181 134 I HA -0.395 3.774 4.170 -0.001 0.000 0.247 134 I C 2.719 178.882 176.117 0.078 0.000 1.081 134 I CA 2.130 63.498 61.300 0.114 0.000 1.340 134 I CB -0.079 38.036 38.000 0.192 0.000 1.036 134 I HN 0.748 nan 8.210 nan 0.000 0.417 135 A N -0.523 122.337 122.820 0.067 0.000 2.070 135 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 135 A C 1.772 179.381 177.584 0.043 0.000 1.159 135 A CA 1.809 53.873 52.037 0.046 0.000 0.656 135 A CB -0.371 18.654 19.000 0.042 0.000 0.800 135 A HN 0.399 nan 8.150 nan 0.000 0.453 136 D N -0.699 119.727 120.400 0.043 0.000 2.360 136 D HA 0.176 4.816 4.640 -0.001 0.000 0.210 136 D C 0.265 176.582 176.300 0.029 0.000 1.047 136 D CA 0.071 54.090 54.000 0.032 0.000 0.854 136 D CB 0.156 40.971 40.800 0.025 0.000 0.936 136 D HN 0.418 nan 8.370 nan 0.000 0.514 137 I N 1.782 122.377 120.570 0.042 0.000 2.471 137 I HA -0.009 4.161 4.170 -0.001 0.000 0.286 137 I C 0.347 176.497 176.117 0.056 0.000 1.079 137 I CA -0.357 60.950 61.300 0.011 0.000 1.398 137 I CB 1.358 39.348 38.000 -0.016 0.000 1.403 137 I HN -0.364 nan 8.210 nan 0.000 0.530 138 V N 7.730 127.625 119.914 -0.031 0.000 2.521 138 V HA 0.066 4.185 4.120 -0.001 0.000 0.286 138 V C -0.091 175.946 176.094 -0.095 0.000 1.034 138 V CA 0.187 62.481 62.300 -0.009 0.000 1.045 138 V CB 0.163 31.953 31.823 -0.055 0.000 0.974 138 V HN 0.318 nan 8.190 nan 0.000 0.480 139 F N 3.183 123.105 119.950 -0.048 0.000 2.436 139 F HA 0.508 5.035 4.527 -0.001 0.000 0.340 139 F C 0.186 176.042 175.800 0.093 0.000 1.113 139 F CA -0.695 57.316 58.000 0.017 0.000 1.022 139 F CB 1.588 40.597 39.000 0.015 0.000 1.128 139 F HN 0.403 nan 8.300 nan 0.000 0.466 140 D N 1.714 122.223 120.400 0.182 0.000 2.549 140 D HA 0.351 4.990 4.640 -0.001 0.000 0.251 140 D C 0.571 176.933 176.300 0.103 0.000 1.153 140 D CA -0.298 53.736 54.000 0.056 0.000 0.861 140 D CB 1.891 42.660 40.800 -0.053 0.000 1.207 140 D HN 0.671 nan 8.370 nan 0.000 0.543 141 G N 1.409 110.272 108.800 0.105 0.000 3.088 141 G HA2 0.372 4.332 3.960 -0.001 0.000 0.217 141 G HA3 0.372 4.332 3.960 -0.001 0.000 0.217 141 G C 0.961 175.407 174.900 -0.758 0.000 1.159 141 G CA 0.116 45.143 45.100 -0.121 0.000 0.760 141 G HN 0.930 nan 8.290 nan 0.000 0.550 142 G N -0.332 108.170 108.800 -0.496 0.000 2.212 142 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.255 142 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.255 142 G C -0.056 174.524 174.900 -0.534 0.000 1.062 142 G CA -0.264 44.569 45.100 -0.445 0.000 0.815 142 G HN 0.339 nan 8.290 nan 0.000 0.497 143 F N -0.716 119.179 119.950 -0.091 0.000 2.425 143 F HA 0.631 5.157 4.527 -0.001 0.000 0.331 143 F C 1.500 177.263 175.800 -0.061 0.000 1.085 143 F CA -0.448 57.508 58.000 -0.074 0.000 1.028 143 F CB 1.571 40.533 39.000 -0.063 0.000 1.177 143 F HN 0.087 nan 8.300 nan 0.000 0.487 144 A N 0.876 123.805 122.820 0.182 0.000 1.968 144 A HA 0.044 4.364 4.320 -0.001 0.000 0.217 144 A C -0.004 177.618 177.584 0.064 0.000 1.169 144 A CA 1.783 53.874 52.037 0.090 0.000 0.638 144 A CB -0.727 18.326 19.000 0.089 0.000 0.812 144 A HN 0.864 nan 8.150 nan 0.000 0.446 145 D N -4.356 116.091 120.400 0.078 0.000 2.792 145 D HA 0.155 4.794 4.640 -0.001 0.000 0.335 145 D C 0.303 176.609 176.300 0.009 0.000 1.353 145 D CA -0.253 53.764 54.000 0.028 0.000 0.839 145 D CB 0.230 41.044 40.800 0.023 0.000 1.396 145 D HN -0.132 nan 8.370 nan 0.000 0.479 146 K N -0.284 120.109 120.400 -0.011 0.000 2.044 146 K HA -0.134 4.186 4.320 -0.001 0.000 0.210 146 K C 1.983 178.575 176.600 -0.015 0.000 1.049 146 K CA 2.166 58.442 56.287 -0.017 0.000 0.927 146 K CB -0.632 31.864 32.500 -0.006 0.000 0.713 146 K HN 0.437 nan 8.250 nan 0.000 0.443 147 A N 1.061 123.881 122.820 -0.000 0.000 1.883 147 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 147 A C 2.090 179.678 177.584 0.008 0.000 1.186 147 A CA 1.976 54.015 52.037 0.004 0.000 0.624 147 A CB -0.691 18.317 19.000 0.014 0.000 0.822 147 A HN 0.563 nan 8.150 nan 0.000 0.444 148 E N -0.466 119.754 120.200 0.033 0.000 2.077 148 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 148 E C 2.242 178.798 176.600 -0.074 0.000 0.989 148 E CA 0.956 57.411 56.400 0.092 0.000 0.800 148 E CB -0.214 29.609 29.700 0.204 0.000 0.746 148 E HN 0.576 nan 8.360 nan 0.000 0.452 149 A N 1.076 123.710 122.820 -0.311 0.000 1.902 149 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 149 A C 1.886 179.337 177.584 -0.221 0.000 1.181 149 A CA 1.576 53.239 52.037 -0.624 0.000 0.623 149 A CB -0.420 18.419 19.000 -0.268 0.000 0.818 149 A HN 0.255 nan 8.150 nan 0.000 0.443 150 E N 0.152 120.301 120.200 -0.085 0.000 2.106 150 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 150 E C 2.247 178.819 176.600 -0.047 0.000 0.984 150 E CA 1.274 57.647 56.400 -0.044 0.000 0.806 150 E CB -0.176 29.509 29.700 -0.025 0.000 0.750 150 E HN 0.778 nan 8.360 nan 0.000 0.458 151 S N 0.169 115.850 115.700 -0.032 0.000 2.474 151 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 151 S C 1.255 175.763 174.600 -0.154 0.000 0.997 151 S CA 0.565 58.721 58.200 -0.074 0.000 0.949 151 S CB -0.265 62.901 63.200 -0.057 0.000 0.766 151 S HN 0.132 nan 8.310 nan 0.000 0.517 152 F N 2.051 121.930 119.950 -0.118 0.000 2.664 152 F HA 0.430 4.956 4.527 -0.001 0.000 0.301 152 F C 1.881 177.567 175.800 -0.189 0.000 1.126 152 F CA -0.013 57.956 58.000 -0.050 0.000 1.373 152 F CB -0.006 39.014 39.000 0.033 0.000 1.042 152 F HN 0.382 nan 8.300 nan 0.000 0.535 153 G N 0.664 109.391 108.800 -0.121 0.000 2.179 153 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.260 153 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.260 153 G C 0.457 175.297 174.900 -0.099 0.000 0.977 153 G CA -0.044 44.950 45.100 -0.177 0.000 0.641 153 G HN 0.296 nan 8.290 nan 0.000 0.533 154 I N 1.455 121.989 120.570 -0.060 0.000 2.618 154 I HA 0.373 4.542 4.170 -0.001 0.000 0.284 154 I C 0.834 176.913 176.117 -0.063 0.000 1.146 154 I CA 0.173 61.427 61.300 -0.077 0.000 1.425 154 I CB 0.461 38.407 38.000 -0.090 0.000 1.383 154 I HN 0.026 nan 8.210 nan 0.000 0.562 155 R N 5.750 126.203 120.500 -0.079 0.000 2.774 155 R HA 0.468 4.808 4.340 -0.001 0.000 0.272 155 R C -2.715 173.546 176.300 -0.065 0.000 1.000 155 R CA -2.448 53.621 56.100 -0.051 0.000 0.906 155 R CB 1.192 31.467 30.300 -0.042 0.000 1.227 155 R HN 0.145 nan 8.270 nan 0.000 0.468 156 P HA 0.024 nan 4.420 nan 0.000 0.263 156 P C 0.737 178.009 177.300 -0.048 0.000 1.175 156 P CA 1.330 64.407 63.100 -0.037 0.000 0.761 156 P CB 0.403 32.096 31.700 -0.012 0.000 0.794 157 G N 2.073 110.834 108.800 -0.066 0.000 2.254 157 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.225 157 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.225 157 G C -0.021 174.813 174.900 -0.110 0.000 1.003 157 G CA -0.325 44.742 45.100 -0.056 0.000 0.622 157 G HN 0.509 nan 8.290 nan 0.000 0.507 158 D N 1.397 121.713 120.400 -0.141 0.000 2.472 158 D HA 0.418 5.057 4.640 -0.001 0.000 0.237 158 D C 0.705 176.862 176.300 -0.239 0.000 1.141 158 D CA 1.079 54.967 54.000 -0.187 0.000 0.875 158 D CB 1.132 41.822 40.800 -0.183 0.000 1.192 158 D HN 0.177 nan 8.370 nan 0.000 0.450 159 T N 1.593 115.978 114.554 -0.283 0.000 2.909 159 T HA 0.515 4.865 4.350 -0.001 0.000 0.289 159 T C 0.042 174.647 174.700 -0.158 0.000 1.005 159 T CA -0.540 61.396 62.100 -0.273 0.000 1.084 159 T CB 0.251 68.864 68.868 -0.425 0.000 0.975 159 T HN 0.195 nan 8.240 nan 0.000 0.509 160 I N 4.744 125.247 120.570 -0.111 0.000 2.439 160 I HA 0.398 4.568 4.170 -0.001 0.000 0.285 160 I C -0.789 175.411 176.117 0.139 0.000 1.021 160 I CA -0.841 60.432 61.300 -0.045 0.000 1.091 160 I CB 1.955 39.809 38.000 -0.242 0.000 1.242 160 I HN 0.321 nan 8.210 nan 0.000 0.439 161 V N 7.983 128.060 119.914 0.271 0.000 2.513 161 V HA 0.416 4.535 4.120 -0.001 0.000 0.299 161 V C -2.295 174.101 176.094 0.504 0.000 1.035 161 V CA -2.167 60.333 62.300 0.335 0.000 0.889 161 V CB 1.749 33.679 31.823 0.179 0.000 0.988 161 V HN 0.502 nan 8.190 nan 0.000 0.440 162 P HA 0.087 nan 4.420 nan 0.000 0.265 162 P C -0.880 176.414 177.300 -0.010 0.000 1.193 162 P CA 0.117 63.197 63.100 -0.033 0.000 0.765 162 P CB 0.361 31.786 31.700 -0.458 0.000 0.823 163 D N 1.900 122.314 120.400 0.023 0.000 2.473 163 D HA 0.373 5.013 4.640 -0.001 0.000 0.226 163 D C -1.045 175.319 176.300 0.106 0.000 1.089 163 D CA -0.103 53.941 54.000 0.073 0.000 0.883 163 D CB 0.021 40.867 40.800 0.077 0.000 1.029 163 D HN 0.038 nan 8.370 nan 0.000 0.517 164 S N 2.173 117.925 115.700 0.087 0.000 2.566 164 S HA 0.520 4.990 4.470 -0.001 0.000 0.273 164 S C -0.527 174.119 174.600 0.077 0.000 1.157 164 S CA -0.679 57.584 58.200 0.105 0.000 0.938 164 S CB 0.796 64.086 63.200 0.150 0.000 1.087 164 S HN 0.411 nan 8.310 nan 0.000 0.474 165 S N 3.480 119.222 115.700 0.070 0.000 2.681 165 S HA 0.831 5.301 4.470 -0.001 0.000 0.270 165 S C 0.199 174.844 174.600 0.075 0.000 1.209 165 S CA -0.378 57.858 58.200 0.059 0.000 0.988 165 S CB 1.120 64.353 63.200 0.055 0.000 1.006 165 S HN 1.300 nan 8.310 nan 0.000 0.558 166 A N 1.154 124.013 122.820 0.064 0.000 2.276 166 A HA 0.736 5.055 4.320 -0.001 0.000 0.316 166 A C -0.038 177.699 177.584 0.256 0.000 1.229 166 A CA -1.035 51.063 52.037 0.101 0.000 0.851 166 A CB -0.298 18.692 19.000 -0.017 0.000 1.165 166 A HN 1.164 nan 8.150 nan 0.000 0.513 167 I N -0.402 120.318 120.570 0.251 0.000 2.969 167 I HA 0.650 4.819 4.170 -0.001 0.000 0.307 167 I C -1.258 174.834 176.117 -0.042 0.000 1.149 167 I CA -1.261 60.148 61.300 0.182 0.000 1.008 167 I CB 1.422 39.452 38.000 0.050 0.000 1.232 167 I HN 0.320 nan 8.210 nan 0.000 0.435 168 L N 2.886 123.889 121.223 -0.366 0.000 2.417 168 L HA 0.411 4.750 4.340 -0.001 0.000 0.268 168 L C 0.949 177.672 176.870 -0.244 0.000 1.158 168 L CA 0.397 54.980 54.840 -0.429 0.000 0.819 168 L CB 1.157 42.863 42.059 -0.589 0.000 1.112 168 L HN 0.955 nan 8.230 nan 0.000 0.458 169 T N -0.515 113.909 114.554 -0.218 0.000 2.849 169 T HA 0.416 4.765 4.350 -0.001 0.000 0.284 169 T C 1.313 175.929 174.700 -0.141 0.000 1.004 169 T CA -0.144 61.864 62.100 -0.154 0.000 1.021 169 T CB 0.733 69.518 68.868 -0.138 0.000 1.013 169 T HN 0.627 nan 8.240 nan 0.000 0.527 170 A N 1.949 124.706 122.820 -0.104 0.000 1.986 170 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 170 A C 2.099 179.628 177.584 -0.091 0.000 1.171 170 A CA 1.972 53.955 52.037 -0.090 0.000 0.640 170 A CB -1.141 17.819 19.000 -0.066 0.000 0.811 170 A HN 0.985 nan 8.150 nan 0.000 0.451 171 N N -1.092 117.553 118.700 -0.092 0.000 2.336 171 N HA -0.016 4.724 4.740 -0.001 0.000 0.189 171 N C 0.176 175.626 175.510 -0.100 0.000 1.113 171 N CA 0.902 53.902 53.050 -0.084 0.000 0.858 171 N CB -0.350 38.096 38.487 -0.069 0.000 0.970 171 N HN 0.624 nan 8.380 nan 0.000 0.471 172 E N -1.541 118.579 120.200 -0.135 0.000 3.673 172 E HA -0.218 4.131 4.350 -0.001 0.000 0.309 172 E C 0.098 176.611 176.600 -0.145 0.000 0.819 172 E CA 0.850 57.151 56.400 -0.166 0.000 1.111 172 E CB -0.993 28.617 29.700 -0.150 0.000 1.561 172 E HN 0.329 nan 8.360 nan 0.000 0.450 173 K N 0.310 120.637 120.400 -0.122 0.000 2.361 173 K HA 0.176 4.496 4.320 -0.001 0.000 0.194 173 K C 0.527 177.052 176.600 -0.126 0.000 1.032 173 K CA 0.425 56.653 56.287 -0.098 0.000 1.048 173 K CB 0.268 32.727 32.500 -0.068 0.000 0.842 173 K HN 0.164 nan 8.250 nan 0.000 0.526 174 N N 0.304 118.896 118.700 -0.180 0.000 2.321 174 N HA 0.422 5.162 4.740 -0.001 0.000 0.290 174 N C -0.658 174.637 175.510 -0.359 0.000 1.212 174 N CA -0.559 52.336 53.050 -0.259 0.000 0.767 174 N CB 2.244 40.602 38.487 -0.216 0.000 1.494 174 N HN -0.162 nan 8.380 nan 0.000 0.479 175 I N 1.076 121.279 120.570 -0.613 0.000 2.603 175 I HA 0.478 4.648 4.170 -0.001 0.000 0.300 175 I C -0.332 175.376 176.117 -0.681 0.000 1.017 175 I CA -0.776 60.148 61.300 -0.626 0.000 1.098 175 I CB 2.093 39.684 38.000 -0.683 0.000 1.279 175 I HN 0.246 nan 8.210 nan 0.000 0.437 176 I N 4.522 124.909 120.570 -0.305 0.000 2.362 176 I HA 0.422 4.591 4.170 -0.001 0.000 0.289 176 I C -0.197 175.924 176.117 0.007 0.000 0.994 176 I CA 0.097 61.319 61.300 -0.131 0.000 1.158 176 I CB 1.545 39.523 38.000 -0.037 0.000 1.315 176 I HN 0.704 nan 8.210 nan 0.000 0.451 177 S N 5.500 121.279 115.700 0.132 0.000 2.643 177 S HA 0.493 4.962 4.470 -0.001 0.000 0.270 177 S C -0.993 173.751 174.600 0.241 0.000 1.166 177 S CA -1.107 57.208 58.200 0.192 0.000 0.815 177 S CB 1.848 65.178 63.200 0.217 0.000 1.139 177 S HN 0.593 nan 8.310 nan 0.000 0.472 178 K N -0.148 120.362 120.400 0.183 0.000 2.107 178 K HA 0.614 4.933 4.320 -0.001 0.000 0.251 178 K C 0.800 177.503 176.600 0.170 0.000 1.012 178 K CA 0.177 56.556 56.287 0.152 0.000 0.920 178 K CB 0.642 33.180 32.500 0.064 0.000 1.033 178 K HN 2.124 nan 8.250 nan 0.000 0.478 179 A N 1.137 124.035 122.820 0.130 0.000 2.829 179 A HA -0.165 4.154 4.320 -0.001 0.000 0.267 179 A C 1.042 178.709 177.584 0.138 0.000 1.370 179 A CA 1.222 53.317 52.037 0.097 0.000 0.900 179 A CB -2.671 16.362 19.000 0.055 0.000 1.044 179 A HN 1.080 nan 8.150 nan 0.000 0.691 180 W N 0.410 121.651 121.300 -0.099 0.000 2.313 180 W HA -0.163 4.496 4.660 -0.000 0.000 0.293 180 W C 0.611 177.039 176.519 -0.153 0.000 1.216 180 W CA 1.520 58.699 57.345 -0.276 0.000 1.223 180 W CB 0.062 29.064 29.460 -0.763 0.000 1.138 180 W HN 0.712 nan 8.180 nan 0.000 0.535 181 D N 0.452 120.827 120.400 -0.041 0.000 2.396 181 D HA 0.025 4.664 4.640 -0.001 0.000 0.225 181 D C -0.474 175.803 176.300 -0.039 0.000 1.121 181 D CA 0.098 54.052 54.000 -0.076 0.000 0.853 181 D CB -0.195 40.639 40.800 0.057 0.000 1.043 181 D HN 0.006 nan 8.370 nan 0.000 0.500 182 N N 3.685 122.258 118.700 -0.212 0.000 2.598 182 N HA 0.064 4.804 4.740 -0.001 0.000 0.309 182 N C 0.511 175.784 175.510 -0.395 0.000 1.645 182 N CA -0.459 52.335 53.050 -0.426 0.000 0.936 182 N CB 0.152 38.065 38.487 -0.958 0.000 1.323 182 N HN 0.191 nan 8.380 nan 0.000 0.497 183 R N 0.009 120.342 120.500 -0.279 0.000 2.236 183 R HA -0.108 4.232 4.340 -0.001 0.000 0.208 183 R C 1.522 177.592 176.300 -0.382 0.000 1.036 183 R CA 0.370 56.335 56.100 -0.224 0.000 1.001 183 R CB -0.974 29.298 30.300 -0.048 0.000 0.896 183 R HN 0.552 nan 8.270 nan 0.000 0.464 184 Y N 1.103 120.772 120.300 -1.051 0.000 2.030 184 Y HA -0.224 4.326 4.550 -0.001 0.000 0.274 184 Y C 2.295 177.845 175.900 -0.583 0.000 1.153 184 Y CA 2.091 59.315 58.100 -1.461 0.000 1.115 184 Y CB -0.834 36.410 38.460 -2.026 0.000 0.969 184 Y HN 0.076 nan 8.280 nan 0.000 0.488 185 G N -0.276 108.049 108.800 -0.793 0.000 2.448 185 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.219 185 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.219 185 G C 1.551 176.190 174.900 -0.435 0.000 1.127 185 G CA 1.174 45.853 45.100 -0.702 0.000 0.766 185 G HN 0.430 nan 8.290 nan 0.000 0.552 186 V N 0.538 120.257 119.914 -0.325 0.000 2.283 186 V HA -0.048 4.071 4.120 -0.001 0.000 0.243 186 V C 2.657 178.713 176.094 -0.064 0.000 1.039 186 V CA 1.235 63.436 62.300 -0.164 0.000 1.016 186 V CB -0.383 31.361 31.823 -0.132 0.000 0.650 186 V HN 0.335 nan 8.190 nan 0.000 0.449 187 L N -0.937 120.264 121.223 -0.037 0.000 2.027 187 L HA -0.207 4.132 4.340 -0.001 0.000 0.206 187 L C 2.481 179.436 176.870 0.143 0.000 1.074 187 L CA 2.172 57.093 54.840 0.134 0.000 0.745 187 L CB -0.256 41.940 42.059 0.228 0.000 0.898 187 L HN 0.391 nan 8.230 nan 0.000 0.433 188 M N -0.693 118.878 119.600 -0.049 0.000 2.088 188 M HA -0.257 4.223 4.480 -0.001 0.000 0.256 188 M C 2.019 178.185 176.300 -0.223 0.000 1.071 188 M CA 2.035 57.129 55.300 -0.343 0.000 1.097 188 M CB -0.351 31.736 32.600 -0.855 0.000 1.315 188 M HN 0.038 nan 8.290 nan 0.000 0.406 189 V N -0.814 118.975 119.914 -0.209 0.000 2.295 189 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 189 V C 2.502 178.538 176.094 -0.097 0.000 1.049 189 V CA 2.199 64.410 62.300 -0.148 0.000 1.024 189 V CB -0.885 30.854 31.823 -0.140 0.000 0.648 189 V HN 0.720 nan 8.190 nan 0.000 0.447 190 S N -0.825 114.846 115.700 -0.049 0.000 2.382 190 S HA -0.212 4.258 4.470 -0.001 0.000 0.228 190 S C 1.957 176.512 174.600 -0.074 0.000 1.027 190 S CA 1.577 59.746 58.200 -0.051 0.000 0.991 190 S CB -0.262 62.950 63.200 0.021 0.000 0.823 190 S HN 0.644 nan 8.310 nan 0.000 0.469 191 E N 0.931 121.124 120.200 -0.013 0.000 2.152 191 E HA -0.014 4.336 4.350 -0.001 0.000 0.192 191 E C 2.097 178.658 176.600 -0.065 0.000 0.983 191 E CA 0.385 56.781 56.400 -0.007 0.000 0.818 191 E CB -0.449 29.326 29.700 0.124 0.000 0.758 191 E HN 0.472 nan 8.360 nan 0.000 0.467 192 L N 0.663 121.835 121.223 -0.086 0.000 2.017 192 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 192 L C 2.333 179.137 176.870 -0.109 0.000 1.073 192 L CA 1.420 56.201 54.840 -0.098 0.000 0.745 192 L CB -0.491 41.500 42.059 -0.113 0.000 0.894 192 L HN 0.047 nan 8.230 nan 0.000 0.432 193 A N -0.519 122.222 122.820 -0.131 0.000 1.948 193 A HA -0.305 4.015 4.320 -0.001 0.000 0.220 193 A C 2.177 179.610 177.584 -0.252 0.000 1.177 193 A CA 2.162 54.110 52.037 -0.148 0.000 0.636 193 A CB -0.524 18.393 19.000 -0.139 0.000 0.815 193 A HN 0.603 nan 8.150 nan 0.000 0.449 194 E N -0.678 119.308 120.200 -0.357 0.000 2.076 194 E HA 0.040 4.389 4.350 -0.001 0.000 0.190 194 E C 2.129 178.627 176.600 -0.171 0.000 0.979 194 E CA 0.675 56.806 56.400 -0.450 0.000 0.807 194 E CB -0.188 29.274 29.700 -0.397 0.000 0.761 194 E HN 0.532 nan 8.360 nan 0.000 0.454 195 A N 0.474 123.231 122.820 -0.106 0.000 2.015 195 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 195 A C 1.817 179.380 177.584 -0.035 0.000 1.163 195 A CA 0.827 52.835 52.037 -0.049 0.000 0.646 195 A CB -0.124 18.856 19.000 -0.032 0.000 0.806 195 A HN 0.250 nan 8.150 nan 0.000 0.448 196 L N -0.879 120.316 121.223 -0.047 0.000 2.567 196 L HA 0.133 4.472 4.340 -0.001 0.000 0.225 196 L C 2.409 179.276 176.870 -0.005 0.000 1.119 196 L CA 1.269 56.093 54.840 -0.028 0.000 0.871 196 L CB -0.547 41.488 42.059 -0.039 0.000 1.036 196 L HN 0.406 nan 8.230 nan 0.000 0.459 197 S N -0.392 115.316 115.700 0.013 0.000 2.365 197 S HA -0.172 4.297 4.470 -0.001 0.000 0.225 197 S C 1.915 176.544 174.600 0.048 0.000 1.039 197 S CA 1.682 59.929 58.200 0.078 0.000 1.033 197 S CB -0.293 63.033 63.200 0.209 0.000 0.887 197 S HN 0.517 nan 8.310 nan 0.000 0.447 198 G N 1.247 110.067 108.800 0.033 0.000 2.733 198 G HA2 0.020 3.980 3.960 -0.001 0.000 0.213 198 G HA3 0.020 3.980 3.960 -0.001 0.000 0.213 198 G C -0.218 174.690 174.900 0.012 0.000 1.351 198 G CA 0.103 45.216 45.100 0.021 0.000 0.853 198 G HN 0.602 nan 8.290 nan 0.000 0.590 199 Q N 1.051 120.856 119.800 0.008 0.000 3.296 199 Q HA -0.147 4.193 4.340 -0.001 0.000 0.384 199 Q C -0.096 175.906 176.000 0.003 0.000 1.173 199 Q CA 1.162 56.968 55.803 0.004 0.000 0.962 199 Q CB -0.209 28.529 28.738 0.000 0.000 1.299 199 Q HN 0.756 nan 8.270 nan 0.000 0.576 200 K N 1.947 122.350 120.400 0.004 0.000 2.207 200 K HA 0.745 5.064 4.320 -0.001 0.000 0.255 200 K C -0.441 176.162 176.600 0.005 0.000 0.941 200 K CA -0.794 55.496 56.287 0.004 0.000 0.825 200 K CB 1.368 33.873 32.500 0.007 0.000 1.119 200 K HN 0.350 nan 8.250 nan 0.000 0.430 201 L N 0.827 122.053 121.223 0.004 0.000 2.322 201 L HA 0.444 4.783 4.340 -0.001 0.000 0.269 201 L C 1.129 178.004 176.870 0.008 0.000 1.012 201 L CA -0.970 53.873 54.840 0.004 0.000 0.815 201 L CB 1.845 43.903 42.059 -0.002 0.000 1.295 201 L HN 1.028 nan 8.230 nan 0.000 0.438 202 G N 0.328 109.133 108.800 0.009 0.000 3.262 202 G HA2 0.089 4.049 3.960 -0.001 0.000 0.228 202 G HA3 0.089 4.049 3.960 -0.001 0.000 0.228 202 G C -0.046 174.858 174.900 0.007 0.000 1.197 202 G CA -0.013 45.092 45.100 0.008 0.000 0.819 202 G HN 0.731 nan 8.290 nan 0.000 0.531 203 N N -1.718 116.988 118.700 0.010 0.000 2.329 203 N HA 0.349 5.089 4.740 -0.001 0.000 0.282 203 N C -1.131 174.396 175.510 0.029 0.000 1.198 203 N CA -1.075 51.985 53.050 0.017 0.000 0.790 203 N CB 1.447 39.938 38.487 0.008 0.000 1.579 203 N HN -0.156 nan 8.380 nan 0.000 0.475 204 E N 0.989 121.225 120.200 0.060 0.000 1.858 204 E HA 0.208 4.557 4.350 -0.001 0.000 0.267 204 E C -1.246 175.403 176.600 0.082 0.000 1.215 204 E CA -0.408 56.038 56.400 0.077 0.000 0.952 204 E CB -0.115 29.682 29.700 0.161 0.000 1.058 204 E HN 0.559 nan 8.360 nan 0.000 0.407 205 L N 5.936 127.137 121.223 -0.038 0.000 2.313 205 L HA 0.282 4.621 4.340 -0.001 0.000 0.282 205 L C -1.403 175.370 176.870 -0.161 0.000 1.092 205 L CA -0.130 54.691 54.840 -0.031 0.000 0.831 205 L CB 0.080 42.105 42.059 -0.056 0.000 1.159 205 L HN 0.437 nan 8.230 nan 0.000 0.442 206 Y N 5.978 126.229 120.300 -0.081 0.000 2.342 206 Y HA 0.544 5.094 4.550 -0.000 0.000 0.338 206 Y C -0.233 175.665 175.900 -0.004 0.000 0.965 206 Y CA -0.429 57.601 58.100 -0.117 0.000 1.159 206 Y CB 1.371 39.694 38.460 -0.228 0.000 1.157 206 Y HN 0.438 nan 8.280 nan 0.000 0.486 207 L N 3.693 124.988 121.223 0.120 0.000 2.376 207 L HA 0.897 5.237 4.340 -0.001 0.000 0.275 207 L C -0.152 176.782 176.870 0.106 0.000 0.987 207 L CA 0.002 54.901 54.840 0.098 0.000 0.828 207 L CB 1.351 43.401 42.059 -0.017 0.000 1.249 207 L HN 0.834 nan 8.230 nan 0.000 0.409 208 G N 1.868 110.723 108.800 0.092 0.000 2.450 208 G HA2 0.350 4.309 3.960 -0.001 0.000 0.273 208 G HA3 0.350 4.309 3.960 -0.001 0.000 0.273 208 G C -1.873 172.781 174.900 -0.411 0.000 1.221 208 G CA -0.214 44.692 45.100 -0.323 0.000 0.900 208 G HN 0.488 nan 8.290 nan 0.000 0.483 209 S N -0.448 114.771 115.700 -0.801 0.000 2.540 209 S HA 0.608 5.078 4.470 -0.001 0.000 0.275 209 S C -1.079 173.343 174.600 -0.297 0.000 1.123 209 S CA -0.756 57.226 58.200 -0.364 0.000 0.907 209 S CB 1.365 64.441 63.200 -0.206 0.000 1.081 209 S HN 0.564 nan 8.310 nan 0.000 0.476 210 N N 1.447 120.199 118.700 0.086 0.000 2.513 210 N HA 0.303 5.043 4.740 -0.001 0.000 0.274 210 N C -0.500 175.101 175.510 0.153 0.000 1.189 210 N CA -0.223 52.967 53.050 0.233 0.000 0.975 210 N CB 1.624 40.291 38.487 0.301 0.000 1.157 210 N HN 0.445 nan 8.380 nan 0.000 0.465 211 V N 1.683 121.685 119.914 0.147 0.000 2.743 211 V HA 0.100 4.220 4.120 -0.001 0.000 0.301 211 V C 0.277 176.422 176.094 0.084 0.000 1.057 211 V CA -0.128 62.232 62.300 0.100 0.000 1.006 211 V CB 0.472 32.343 31.823 0.079 0.000 1.024 211 V HN 0.792 nan 8.190 nan 0.000 0.473 212 Q N 2.258 122.093 119.800 0.058 0.000 2.453 212 Q HA -0.226 4.114 4.340 -0.001 0.000 0.294 212 Q C 1.164 177.152 176.000 -0.020 0.000 1.295 212 Q CA 1.033 56.849 55.803 0.023 0.000 0.853 212 Q CB -0.807 27.944 28.738 0.022 0.000 1.193 212 Q HN 0.905 nan 8.270 nan 0.000 0.461 213 E N 0.959 121.100 120.200 -0.099 0.000 2.072 213 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 213 E C 1.180 177.647 176.600 -0.223 0.000 0.985 213 E CA 1.101 57.355 56.400 -0.243 0.000 0.801 213 E CB 0.302 29.596 29.700 -0.677 0.000 0.750 213 E HN 0.436 nan 8.360 nan 0.000 0.452 214 E N 0.357 120.428 120.200 -0.214 0.000 2.153 214 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 214 E C 1.989 178.561 176.600 -0.046 0.000 0.988 214 E CA 1.288 57.617 56.400 -0.119 0.000 0.811 214 E CB -0.116 29.520 29.700 -0.107 0.000 0.746 214 E HN 0.309 nan 8.360 nan 0.000 0.466 215 V N -2.830 117.066 119.914 -0.031 0.000 3.499 215 V HA 0.506 4.625 4.120 -0.001 0.000 0.308 215 V C 0.949 177.046 176.094 0.004 0.000 1.319 215 V CA 0.415 62.713 62.300 -0.003 0.000 1.194 215 V CB -0.142 31.684 31.823 0.005 0.000 1.072 215 V HN 0.187 nan 8.190 nan 0.000 0.426 216 G N 0.760 109.561 108.800 0.002 0.000 2.188 216 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.112 216 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.112 216 G C 0.021 174.949 174.900 0.048 0.000 1.048 216 G CA -0.410 44.704 45.100 0.023 0.000 0.720 216 G HN 1.041 nan 8.290 nan 0.000 0.487 217 L N -1.561 119.673 121.223 0.018 0.000 3.634 217 L HA -0.291 4.048 4.340 -0.001 0.000 0.423 217 L C 2.269 179.209 176.870 0.117 0.000 1.253 217 L CA 1.107 55.966 54.840 0.032 0.000 0.885 217 L CB -1.552 40.521 42.059 0.024 0.000 1.789 217 L HN 0.496 nan 8.230 nan 0.000 0.904 218 R N 0.789 121.344 120.500 0.093 0.000 2.073 218 R HA -0.049 4.290 4.340 -0.001 0.000 0.229 218 R C 2.212 178.584 176.300 0.120 0.000 1.120 218 R CA 1.511 57.679 56.100 0.112 0.000 0.967 218 R CB -0.254 30.065 30.300 0.033 0.000 0.862 218 R HN 0.603 nan 8.270 nan 0.000 0.436 219 G N 1.093 109.948 108.800 0.092 0.000 2.422 219 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 219 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 219 G C 1.590 176.548 174.900 0.097 0.000 1.140 219 G CA 0.682 45.846 45.100 0.108 0.000 0.775 219 G HN 0.385 nan 8.290 nan 0.000 0.545 220 A N 0.198 123.053 122.820 0.058 0.000 2.024 220 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 220 A C 2.082 179.561 177.584 -0.175 0.000 1.164 220 A CA 1.551 53.547 52.037 -0.069 0.000 0.643 220 A CB -0.648 18.286 19.000 -0.110 0.000 0.806 220 A HN 0.492 nan 8.150 nan 0.000 0.451 221 H N -0.185 118.828 119.070 -0.094 0.000 2.357 221 H HA -0.102 4.453 4.556 -0.001 0.000 0.301 221 H C 2.603 177.848 175.328 -0.138 0.000 1.082 221 H CA 2.188 58.167 56.048 -0.115 0.000 1.342 221 H CB -0.200 29.512 29.762 -0.083 0.000 1.389 221 H HN 0.736 nan 8.280 nan 0.000 0.511 222 T N -1.256 113.306 114.554 0.013 0.000 2.852 222 T HA -0.097 4.252 4.350 -0.001 0.000 0.256 222 T C 2.468 177.055 174.700 -0.188 0.000 1.038 222 T CA 1.210 63.269 62.100 -0.067 0.000 1.141 222 T CB -0.529 68.322 68.868 -0.028 0.000 0.869 222 T HN 0.345 nan 8.240 nan 0.000 0.439 223 S N 1.849 117.459 115.700 -0.149 0.000 2.359 223 S HA -0.172 4.298 4.470 -0.001 0.000 0.224 223 S C 2.204 176.585 174.600 -0.366 0.000 1.035 223 S CA 1.787 59.822 58.200 -0.276 0.000 1.018 223 S CB -1.727 61.384 63.200 -0.148 0.000 0.876 223 S HN 0.574 nan 8.310 nan 0.000 0.448 224 T N 2.133 116.504 114.554 -0.304 0.000 2.788 224 T HA -0.078 4.272 4.350 -0.001 0.000 0.268 224 T C 1.992 176.521 174.700 -0.285 0.000 1.044 224 T CA 1.917 63.824 62.100 -0.322 0.000 1.139 224 T CB -1.034 67.591 68.868 -0.404 0.000 0.867 224 T HN 0.624 nan 8.240 nan 0.000 0.454 225 T N 1.580 115.976 114.554 -0.264 0.000 2.777 225 T HA -0.030 4.319 4.350 -0.001 0.000 0.266 225 T C 1.941 176.457 174.700 -0.306 0.000 1.040 225 T CA 0.990 62.953 62.100 -0.229 0.000 1.141 225 T CB -0.093 68.676 68.868 -0.166 0.000 0.868 225 T HN 0.366 nan 8.240 nan 0.000 0.444 226 K N 0.464 120.578 120.400 -0.475 0.000 2.002 226 K HA -0.024 4.295 4.320 -0.001 0.000 0.209 226 K C 1.163 177.335 176.600 -0.713 0.000 1.048 226 K CA 1.388 57.252 56.287 -0.706 0.000 0.930 226 K CB -0.186 31.629 32.500 -1.141 0.000 0.714 226 K HN 0.391 nan 8.250 nan 0.000 0.438 227 F N 0.973 120.719 119.950 -0.340 0.000 2.660 227 F HA 0.104 4.631 4.527 -0.000 0.000 0.302 227 F C 0.056 175.557 175.800 -0.497 0.000 1.103 227 F CA -0.523 57.154 58.000 -0.539 0.000 1.340 227 F CB 0.040 38.493 39.000 -0.912 0.000 1.048 227 F HN 0.087 nan 8.300 nan 0.000 0.551 228 D N 2.095 122.364 120.400 -0.218 0.000 2.829 228 D HA -0.169 4.470 4.640 -0.001 0.000 0.219 228 D C -2.237 173.985 176.300 -0.129 0.000 1.239 228 D CA -0.062 53.847 54.000 -0.153 0.000 0.685 228 D CB -0.087 40.648 40.800 -0.108 0.000 0.950 228 D HN 0.149 nan 8.370 nan 0.000 0.398 229 P HA 0.121 nan 4.420 nan 0.000 0.276 229 P C 0.412 177.703 177.300 -0.016 0.000 1.252 229 P CA -0.189 62.874 63.100 -0.062 0.000 0.802 229 P CB 0.801 32.490 31.700 -0.019 0.000 1.035 230 E N -0.611 119.594 120.200 0.008 0.000 2.340 230 E HA 0.144 4.494 4.350 -0.001 0.000 0.194 230 E C 0.022 176.641 176.600 0.033 0.000 0.996 230 E CA 0.450 56.858 56.400 0.013 0.000 0.869 230 E CB 0.503 30.203 29.700 -0.000 0.000 0.835 230 E HN 0.142 nan 8.360 nan 0.000 0.493 231 V N 0.627 120.571 119.914 0.050 0.000 3.012 231 V HA 0.338 4.458 4.120 -0.001 0.000 0.307 231 V C -1.686 174.500 176.094 0.154 0.000 1.166 231 V CA -0.880 61.463 62.300 0.072 0.000 0.974 231 V CB 2.453 34.270 31.823 -0.010 0.000 1.040 231 V HN 0.083 nan 8.190 nan 0.000 0.428 232 F N 5.089 125.038 119.950 -0.003 0.000 2.518 232 F HA 0.753 5.279 4.527 -0.001 0.000 0.323 232 F C -1.363 174.428 175.800 -0.016 0.000 1.129 232 F CA -0.719 57.276 58.000 -0.008 0.000 0.920 232 F CB 1.596 40.593 39.000 -0.006 0.000 1.160 232 F HN 0.322 nan 8.300 nan 0.000 0.440 233 L N 6.436 127.192 121.223 -0.777 0.000 2.356 233 L HA 0.551 4.891 4.340 -0.001 0.000 0.264 233 L C 0.082 176.339 176.870 -1.021 0.000 1.029 233 L CA -0.491 53.919 54.840 -0.717 0.000 0.897 233 L CB 0.748 42.596 42.059 -0.351 0.000 1.256 233 L HN 0.726 nan 8.230 nan 0.000 0.444 234 A N 3.246 125.375 122.820 -1.151 0.000 2.445 234 A HA 0.598 4.918 4.320 -0.001 0.000 0.242 234 A C -0.270 177.145 177.584 -0.281 0.000 1.075 234 A CA -0.159 51.533 52.037 -0.574 0.000 0.777 234 A CB 0.423 19.311 19.000 -0.186 0.000 1.013 234 A HN 0.367 nan 8.150 nan 0.000 0.493 235 V N 3.253 123.072 119.914 -0.158 0.000 2.483 235 V HA 0.600 4.720 4.120 -0.001 0.000 0.297 235 V C -0.793 175.275 176.094 -0.042 0.000 1.027 235 V CA -0.392 61.827 62.300 -0.136 0.000 0.855 235 V CB 1.519 33.187 31.823 -0.259 0.000 0.995 235 V HN 1.037 nan 8.190 nan 0.000 0.424 236 D N 2.273 122.743 120.400 0.116 0.000 2.685 236 D HA 0.407 5.046 4.640 -0.001 0.000 0.236 236 D C -0.913 175.395 176.300 0.014 0.000 1.233 236 D CA -0.246 53.816 54.000 0.104 0.000 0.760 236 D CB 2.146 42.999 40.800 0.088 0.000 1.410 236 D HN 0.779 nan 8.370 nan 0.000 0.439 237 C N 0.738 119.943 119.300 -0.159 0.000 2.401 237 C HA 0.998 5.457 4.460 -0.001 0.000 0.356 237 C C -0.197 174.668 174.990 -0.210 0.000 1.192 237 C CA -0.146 58.639 59.018 -0.387 0.000 2.028 237 C CB 0.999 28.348 27.740 -0.652 0.000 2.344 237 C HN 0.421 nan 8.230 nan 0.000 0.525 238 S N 1.340 116.893 115.700 -0.246 0.000 2.588 238 S HA 0.677 5.147 4.470 -0.001 0.000 0.275 238 S C -3.014 171.528 174.600 -0.097 0.000 1.130 238 S CA -0.438 57.668 58.200 -0.157 0.000 0.855 238 S CB 1.990 65.050 63.200 -0.233 0.000 1.116 238 S HN 0.742 nan 8.310 nan 0.000 0.472 239 P HA 0.166 nan 4.420 nan 0.000 0.262 239 P C -1.324 176.052 177.300 0.126 0.000 1.182 239 P CA 0.081 63.229 63.100 0.081 0.000 0.761 239 P CB 0.158 31.929 31.700 0.118 0.000 0.795 240 A N 3.487 126.341 122.820 0.056 0.000 2.289 240 A HA 0.522 4.841 4.320 -0.001 0.000 0.298 240 A C 1.442 179.091 177.584 0.109 0.000 1.208 240 A CA 0.034 52.112 52.037 0.069 0.000 0.845 240 A CB 0.153 19.138 19.000 -0.026 0.000 1.125 240 A HN 0.625 nan 8.150 nan 0.000 0.517 241 G N 1.492 110.390 108.800 0.164 0.000 3.088 241 G HA2 0.082 4.041 3.960 -0.001 0.000 0.217 241 G HA3 0.082 4.041 3.960 -0.001 0.000 0.217 241 G C 0.723 175.699 174.900 0.126 0.000 1.159 241 G CA 0.833 46.050 45.100 0.195 0.000 0.760 241 G HN 0.816 nan 8.290 nan 0.000 0.550 242 D N 0.803 121.239 120.400 0.060 0.000 2.191 242 D HA -0.187 4.453 4.640 -0.001 0.000 0.195 242 D C 1.988 178.280 176.300 -0.014 0.000 1.003 242 D CA 1.220 55.235 54.000 0.025 0.000 0.867 242 D CB -0.661 40.140 40.800 0.001 0.000 0.926 242 D HN 0.162 nan 8.370 nan 0.000 0.450 243 V N -1.288 118.564 119.914 -0.103 0.000 3.235 243 V HA 0.007 4.126 4.120 -0.001 0.000 0.259 243 V C 0.743 176.691 176.094 -0.243 0.000 1.133 243 V CA 0.565 62.740 62.300 -0.209 0.000 1.128 243 V CB -0.440 31.197 31.823 -0.310 0.000 0.757 243 V HN 0.234 nan 8.190 nan 0.000 0.469 244 Y N -0.445 119.908 120.300 0.089 0.000 2.607 244 Y HA 0.463 5.013 4.550 -0.000 0.000 0.266 244 Y C 1.767 177.702 175.900 0.059 0.000 1.178 244 Y CA 0.320 58.468 58.100 0.081 0.000 1.226 244 Y CB 0.698 39.214 38.460 0.092 0.000 1.144 244 Y HN 0.266 nan 8.280 nan 0.000 0.528 245 G N 0.083 108.972 108.800 0.148 0.000 2.205 245 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.261 245 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.261 245 G C 0.855 175.816 174.900 0.102 0.000 0.980 245 G CA -0.010 45.153 45.100 0.106 0.000 0.632 245 G HN 0.684 nan 8.290 nan 0.000 0.533 246 G N -0.334 108.547 108.800 0.134 0.000 2.588 246 G HA2 0.575 4.534 3.960 -0.001 0.000 0.278 246 G HA3 0.575 4.534 3.960 -0.001 0.000 0.278 246 G C 0.359 175.320 174.900 0.101 0.000 1.307 246 G CA 0.388 45.554 45.100 0.110 0.000 1.016 246 G HN 1.076 nan 8.290 nan 0.000 0.503 247 Q N -1.589 118.265 119.800 0.090 0.000 2.212 247 Q HA 0.555 4.894 4.340 -0.001 0.000 0.238 247 Q C 0.072 176.192 176.000 0.199 0.000 0.955 247 Q CA -0.352 55.520 55.803 0.115 0.000 0.906 247 Q CB 1.336 30.128 28.738 0.089 0.000 1.215 247 Q HN 1.735 nan 8.270 nan 0.000 0.478 248 G N 1.072 110.022 108.800 0.250 0.000 3.391 248 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.683 248 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.683 248 G C -1.201 173.777 174.900 0.130 0.000 1.071 248 G CA -0.242 45.032 45.100 0.289 0.000 0.904 248 G HN 0.619 nan 8.290 nan 0.000 0.452 249 K N 2.345 122.792 120.400 0.078 0.000 2.358 249 K HA 0.599 4.918 4.320 -0.001 0.000 0.260 249 K C 0.609 177.213 176.600 0.007 0.000 0.956 249 K CA -1.220 55.087 56.287 0.034 0.000 0.834 249 K CB 0.723 33.245 32.500 0.036 0.000 1.102 249 K HN 0.345 nan 8.250 nan 0.000 0.431 250 I N 3.744 124.307 120.570 -0.013 0.000 2.828 250 I HA -0.016 4.153 4.170 -0.001 0.000 0.292 250 I C 1.368 177.480 176.117 -0.009 0.000 1.206 250 I CA 1.706 62.997 61.300 -0.015 0.000 1.420 250 I CB 0.484 38.461 38.000 -0.038 0.000 1.368 250 I HN 0.993 nan 8.210 nan 0.000 0.556 251 G N 4.404 113.206 108.800 0.003 0.000 2.194 251 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.236 251 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.236 251 G C 0.645 175.543 174.900 -0.004 0.000 0.987 251 G CA 0.096 45.198 45.100 0.002 0.000 0.635 251 G HN 0.525 nan 8.290 nan 0.000 0.520 252 D N 1.144 121.540 120.400 -0.006 0.000 2.358 252 D HA 0.490 5.130 4.640 -0.001 0.000 0.224 252 D C 1.429 177.712 176.300 -0.028 0.000 1.123 252 D CA 1.714 55.703 54.000 -0.019 0.000 0.833 252 D CB 0.149 40.944 40.800 -0.007 0.000 0.946 252 D HN 1.468 nan 8.370 nan 0.000 0.505 253 G N -0.339 108.453 108.800 -0.014 0.000 2.582 253 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.222 253 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.222 253 G C 0.064 174.957 174.900 -0.012 0.000 1.311 253 G CA -0.467 44.624 45.100 -0.015 0.000 0.915 253 G HN 0.127 nan 8.290 nan 0.000 0.528 254 T N -0.191 114.356 114.554 -0.012 0.000 2.813 254 T HA 0.539 4.888 4.350 -0.001 0.000 0.297 254 T C 0.747 175.443 174.700 -0.006 0.000 1.036 254 T CA 0.030 62.126 62.100 -0.007 0.000 1.044 254 T CB -0.029 68.860 68.868 0.034 0.000 0.993 254 T HN 0.686 nan 8.240 nan 0.000 0.535 255 L N 3.934 125.146 121.223 -0.018 0.000 2.295 255 L HA 0.464 4.803 4.340 -0.001 0.000 0.285 255 L C -0.073 176.830 176.870 0.056 0.000 1.035 255 L CA -1.024 53.815 54.840 -0.002 0.000 0.806 255 L CB 1.259 43.228 42.059 -0.150 0.000 1.214 255 L HN 0.471 nan 8.230 nan 0.000 0.426 256 I N 3.734 124.352 120.570 0.080 0.000 2.269 256 I HA 0.168 4.338 4.170 -0.001 0.000 0.293 256 I C 0.569 176.829 176.117 0.239 0.000 1.106 256 I CA 0.015 61.366 61.300 0.085 0.000 1.248 256 I CB 0.500 38.425 38.000 -0.125 0.000 1.444 256 I HN 0.672 nan 8.210 nan 0.000 0.497 257 R N 6.165 126.772 120.500 0.178 0.000 2.612 257 R HA 0.104 4.443 4.340 -0.001 0.000 0.273 257 R C 0.931 177.320 176.300 0.149 0.000 1.376 257 R CA -0.234 55.946 56.100 0.132 0.000 1.171 257 R CB -0.067 30.297 30.300 0.106 0.000 1.151 257 R HN 0.524 nan 8.270 nan 0.000 0.560 258 F N 2.134 122.236 119.950 0.254 0.000 2.325 258 F HA 0.102 4.629 4.527 -0.001 0.000 0.299 258 F C -0.165 175.783 175.800 0.246 0.000 1.090 258 F CA -0.219 57.923 58.000 0.237 0.000 1.392 258 F CB -0.203 38.947 39.000 0.251 0.000 1.053 258 F HN 0.255 nan 8.300 nan 0.000 0.521 259 Y N 1.521 121.623 120.300 -0.330 0.000 2.513 259 Y HA 0.479 5.028 4.550 -0.001 0.000 0.340 259 Y C -1.755 174.048 175.900 -0.163 0.000 1.055 259 Y CA -1.944 56.065 58.100 -0.153 0.000 1.020 259 Y CB 1.475 39.893 38.460 -0.071 0.000 1.301 259 Y HN 0.263 nan 8.280 nan 0.000 0.453 260 D N 4.173 124.052 120.400 -0.869 0.000 2.583 260 D HA 0.427 5.067 4.640 -0.001 0.000 0.248 260 D C -2.813 172.882 176.300 -1.009 0.000 1.209 260 D CA -2.068 51.477 54.000 -0.759 0.000 0.848 260 D CB 2.209 42.864 40.800 -0.242 0.000 1.431 260 D HN 0.183 nan 8.370 nan 0.000 0.436 261 P HA 0.078 nan 4.420 nan 0.000 0.226 261 P C 0.985 178.198 177.300 -0.145 0.000 1.146 261 P CA 1.257 64.237 63.100 -0.201 0.000 0.773 261 P CB 0.180 31.877 31.700 -0.006 0.000 0.772 262 G N -3.122 105.588 108.800 -0.150 0.000 3.228 262 G HA2 0.019 3.979 3.960 -0.001 0.000 0.245 262 G HA3 0.019 3.979 3.960 -0.001 0.000 0.245 262 G C -0.084 174.833 174.900 0.029 0.000 1.051 262 G CA 0.246 45.332 45.100 -0.024 0.000 0.809 262 G HN 0.284 nan 8.290 nan 0.000 0.531 263 H N -0.156 118.773 119.070 -0.235 0.000 3.087 263 H HA 0.365 4.921 4.556 -0.000 0.000 0.348 263 H C -1.710 173.455 175.328 -0.272 0.000 1.092 263 H CA -0.484 55.385 56.048 -0.298 0.000 1.285 263 H CB 1.515 31.089 29.762 -0.313 0.000 1.875 263 H HN -0.108 nan 8.280 nan 0.000 0.512 264 L N 5.157 125.927 121.223 -0.754 0.000 2.295 264 L HA 0.232 4.572 4.340 -0.001 0.000 0.285 264 L C 0.070 176.591 176.870 -0.582 0.000 1.035 264 L CA -1.165 53.416 54.840 -0.431 0.000 0.806 264 L CB 1.550 43.515 42.059 -0.156 0.000 1.214 264 L HN 0.374 nan 8.230 nan 0.000 0.426 265 L N 4.743 125.904 121.223 -0.103 0.000 2.369 265 L HA 0.263 4.603 4.340 -0.001 0.000 0.279 265 L C -0.244 176.673 176.870 0.078 0.000 1.108 265 L CA 0.377 55.268 54.840 0.085 0.000 0.852 265 L CB 0.225 42.429 42.059 0.241 0.000 1.169 265 L HN 0.384 nan 8.230 nan 0.000 0.452 266 L N 7.796 129.064 121.223 0.075 0.000 2.439 266 L HA 0.221 4.561 4.340 -0.001 0.000 0.269 266 L C -1.129 175.820 176.870 0.132 0.000 1.179 266 L CA -1.416 53.484 54.840 0.100 0.000 0.828 266 L CB 0.161 42.297 42.059 0.129 0.000 1.106 266 L HN 0.521 nan 8.230 nan 0.000 0.467 267 P HA -0.148 nan 4.420 nan 0.000 0.217 267 P C 1.385 178.765 177.300 0.133 0.000 1.148 267 P CA 1.278 64.452 63.100 0.124 0.000 0.828 267 P CB 0.189 31.956 31.700 0.112 0.000 0.783 268 G N -0.395 108.491 108.800 0.144 0.000 2.433 268 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 268 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 268 G C 1.514 176.498 174.900 0.139 0.000 1.186 268 G CA 1.177 46.351 45.100 0.123 0.000 0.779 268 G HN 0.173 nan 8.290 nan 0.000 0.543 269 M N 0.781 120.469 119.600 0.147 0.000 2.202 269 M HA 0.054 4.534 4.480 -0.001 0.000 0.262 269 M C 2.249 178.670 176.300 0.202 0.000 1.063 269 M CA 1.662 57.071 55.300 0.181 0.000 1.097 269 M CB -0.299 32.401 32.600 0.167 0.000 1.382 269 M HN 0.283 nan 8.290 nan 0.000 0.413 270 K N -0.467 120.034 120.400 0.169 0.000 2.057 270 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 270 K C 1.443 178.117 176.600 0.124 0.000 1.050 270 K CA 1.809 58.186 56.287 0.150 0.000 0.935 270 K CB -0.236 32.356 32.500 0.153 0.000 0.715 270 K HN 0.305 nan 8.250 nan 0.000 0.439 271 D N 0.411 120.891 120.400 0.133 0.000 2.092 271 D HA -0.198 4.441 4.640 -0.001 0.000 0.193 271 D C 1.675 178.055 176.300 0.134 0.000 0.994 271 D CA 1.085 55.156 54.000 0.118 0.000 0.828 271 D CB -0.420 40.453 40.800 0.122 0.000 0.963 271 D HN 0.190 nan 8.370 nan 0.000 0.450 272 F N 1.172 121.139 119.950 0.028 0.000 2.126 272 F HA -0.142 4.385 4.527 -0.001 0.000 0.299 272 F C 2.199 178.017 175.800 0.030 0.000 1.096 272 F CA 1.068 59.078 58.000 0.017 0.000 1.255 272 F CB -0.406 38.594 39.000 0.001 0.000 0.997 272 F HN -0.099 nan 8.300 nan 0.000 0.479 273 L N -0.498 120.725 121.223 -0.001 0.000 1.994 273 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 273 L C 2.537 179.377 176.870 -0.049 0.000 1.071 273 L CA 1.310 56.146 54.840 -0.006 0.000 0.745 273 L CB -0.802 41.323 42.059 0.111 0.000 0.892 273 L HN 0.172 nan 8.230 nan 0.000 0.431 274 L N -1.113 120.044 121.223 -0.111 0.000 1.994 274 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 274 L C 2.650 179.443 176.870 -0.129 0.000 1.071 274 L CA 1.622 56.340 54.840 -0.203 0.000 0.745 274 L CB -0.950 41.046 42.059 -0.105 0.000 0.892 274 L HN 0.270 nan 8.230 nan 0.000 0.431 275 T N -0.776 113.730 114.554 -0.080 0.000 2.635 275 T HA -0.213 4.137 4.350 -0.001 0.000 0.267 275 T C 1.869 176.509 174.700 -0.100 0.000 1.040 275 T CA 2.151 64.212 62.100 -0.064 0.000 1.156 275 T CB -0.330 68.521 68.868 -0.029 0.000 0.863 275 T HN 0.402 nan 8.240 nan 0.000 0.430 276 T N 2.059 116.490 114.554 -0.205 0.000 2.684 276 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 276 T C 2.335 177.043 174.700 0.013 0.000 1.036 276 T CA 1.291 63.290 62.100 -0.169 0.000 1.148 276 T CB -0.628 68.019 68.868 -0.368 0.000 0.863 276 T HN 0.445 nan 8.240 nan 0.000 0.436 277 A N 1.188 124.024 122.820 0.027 0.000 1.933 277 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 277 A C 2.258 179.825 177.584 -0.028 0.000 1.175 277 A CA 1.763 53.724 52.037 -0.127 0.000 0.628 277 A CB -0.531 18.149 19.000 -0.532 0.000 0.814 277 A HN 0.402 nan 8.150 nan 0.000 0.444 278 E N 0.062 120.258 120.200 -0.006 0.000 2.072 278 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 278 E C 1.937 178.546 176.600 0.014 0.000 0.985 278 E CA 1.505 57.922 56.400 0.030 0.000 0.801 278 E CB -0.211 29.508 29.700 0.032 0.000 0.750 278 E HN 0.724 nan 8.360 nan 0.000 0.452 279 E N -0.674 119.528 120.200 0.003 0.000 2.150 279 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 279 E C 1.411 178.017 176.600 0.011 0.000 0.985 279 E CA 0.956 57.359 56.400 0.005 0.000 0.814 279 E CB -0.018 29.680 29.700 -0.003 0.000 0.752 279 E HN 0.246 nan 8.360 nan 0.000 0.466 280 A N 0.249 123.080 122.820 0.019 0.000 2.275 280 A HA 0.329 4.649 4.320 -0.001 0.000 0.212 280 A C 1.352 178.950 177.584 0.023 0.000 1.201 280 A CA 0.490 52.545 52.037 0.031 0.000 0.843 280 A CB -0.183 18.856 19.000 0.065 0.000 0.873 280 A HN 0.244 nan 8.150 nan 0.000 0.492 281 G N 0.343 109.150 108.800 0.012 0.000 2.350 281 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.298 281 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.298 281 G C -0.165 174.730 174.900 -0.008 0.000 1.037 281 G CA 0.307 45.409 45.100 0.003 0.000 1.074 281 G HN 0.301 nan 8.290 nan 0.000 0.511 282 I N -0.177 120.380 120.570 -0.022 0.000 2.353 282 I HA 0.323 4.493 4.170 -0.001 0.000 0.293 282 I C 0.740 176.822 176.117 -0.058 0.000 0.992 282 I CA -1.133 60.130 61.300 -0.063 0.000 1.268 282 I CB 1.592 39.462 38.000 -0.216 0.000 1.387 282 I HN 0.233 nan 8.210 nan 0.000 0.478 283 K N 7.354 127.705 120.400 -0.082 0.000 2.316 283 K HA 0.287 4.607 4.320 -0.001 0.000 0.289 283 K C -1.284 175.247 176.600 -0.114 0.000 1.070 283 K CA -0.188 56.017 56.287 -0.136 0.000 0.928 283 K CB 0.423 32.865 32.500 -0.096 0.000 1.039 283 K HN 0.524 nan 8.250 nan 0.000 0.480 284 Y N 0.708 120.891 120.300 -0.195 0.000 2.581 284 Y HA 0.382 4.931 4.550 -0.001 0.000 0.345 284 Y C -1.474 174.339 175.900 -0.143 0.000 1.036 284 Y CA -1.225 56.742 58.100 -0.223 0.000 1.042 284 Y CB 1.132 39.369 38.460 -0.371 0.000 1.289 284 Y HN 0.527 nan 8.280 nan 0.000 0.471 285 Q N 1.020 120.880 119.800 0.100 0.000 2.347 285 Q HA 0.456 4.795 4.340 -0.001 0.000 0.271 285 Q C -1.890 174.246 176.000 0.226 0.000 1.064 285 Q CA -1.038 54.840 55.803 0.125 0.000 0.800 285 Q CB 2.296 31.098 28.738 0.106 0.000 1.304 285 Q HN 0.798 nan 8.270 nan 0.000 0.438 286 Y N 1.456 121.943 120.300 0.312 0.000 2.597 286 Y HA 0.127 4.677 4.550 -0.001 0.000 0.336 286 Y C -0.716 175.434 175.900 0.417 0.000 1.216 286 Y CA 0.611 58.949 58.100 0.397 0.000 1.463 286 Y CB 0.481 39.168 38.460 0.378 0.000 1.303 286 Y HN 0.631 nan 8.280 nan 0.000 0.576 287 Y N 2.930 123.452 120.300 0.370 0.000 2.361 287 Y HA 0.361 4.911 4.550 -0.000 0.000 0.328 287 Y C -1.253 174.500 175.900 -0.246 0.000 1.044 287 Y CA -1.671 56.488 58.100 0.098 0.000 1.085 287 Y CB 1.079 39.563 38.460 0.040 0.000 1.194 287 Y HN 0.744 nan 8.280 nan 0.000 0.438 288 C N 6.584 125.495 119.300 -0.648 0.000 2.200 288 C HA 0.761 5.220 4.460 -0.001 0.000 0.328 288 C C 0.957 175.553 174.990 -0.656 0.000 1.148 288 C CA -0.044 58.559 59.018 -0.692 0.000 1.624 288 C CB -1.660 25.909 27.740 -0.285 0.000 2.167 288 C HN 1.090 nan 8.230 nan 0.000 0.484 289 G N 4.542 113.083 108.800 -0.432 0.000 2.441 289 G HA2 0.279 4.239 3.960 -0.001 0.000 0.243 289 G HA3 0.279 4.239 3.960 -0.001 0.000 0.243 289 G C 0.343 175.190 174.900 -0.088 0.000 1.281 289 G CA -0.241 44.726 45.100 -0.222 0.000 0.854 289 G HN 0.881 nan 8.290 nan 0.000 0.560 290 K N 0.636 121.004 120.400 -0.053 0.000 2.374 290 K HA 0.281 4.601 4.320 -0.001 0.000 0.202 290 K C 1.016 177.619 176.600 0.005 0.000 1.040 290 K CA 0.219 56.506 56.287 0.000 0.000 1.085 290 K CB 1.072 33.568 32.500 -0.007 0.000 0.873 290 K HN 0.584 nan 8.250 nan 0.000 0.539 291 G N -0.833 107.967 108.800 -0.000 0.000 2.818 291 G HA2 0.576 4.536 3.960 -0.001 0.000 0.286 291 G HA3 0.576 4.536 3.960 -0.001 0.000 0.286 291 G C -0.790 174.101 174.900 -0.015 0.000 1.364 291 G CA -0.843 44.252 45.100 -0.009 0.000 0.938 291 G HN 0.089 nan 8.290 nan 0.000 0.490 292 G N -1.209 107.584 108.800 -0.012 0.000 2.451 292 G HA2 0.636 4.596 3.960 -0.001 0.000 0.303 292 G HA3 0.636 4.596 3.960 -0.001 0.000 0.303 292 G C 0.076 174.976 174.900 -0.001 0.000 1.166 292 G CA 0.465 45.559 45.100 -0.010 0.000 0.884 292 G HN 1.145 nan 8.290 nan 0.000 0.514 293 T N -2.374 112.180 114.554 0.001 0.000 2.864 293 T HA 0.350 4.700 4.350 -0.001 0.000 0.289 293 T C 0.365 175.090 174.700 0.041 0.000 1.082 293 T CA -0.496 61.617 62.100 0.022 0.000 1.009 293 T CB 1.891 70.769 68.868 0.017 0.000 1.234 293 T HN 0.200 nan 8.240 nan 0.000 0.526 294 D N 0.503 120.964 120.400 0.101 0.000 2.190 294 D HA -0.090 4.550 4.640 -0.001 0.000 0.200 294 D C 2.327 178.721 176.300 0.158 0.000 0.992 294 D CA 1.791 55.876 54.000 0.141 0.000 0.854 294 D CB -0.684 40.286 40.800 0.283 0.000 0.936 294 D HN 0.753 nan 8.370 nan 0.000 0.462 295 A N 0.783 123.750 122.820 0.246 0.000 1.958 295 A HA -0.159 4.161 4.320 -0.001 0.000 0.221 295 A C 2.408 180.051 177.584 0.099 0.000 1.178 295 A CA 2.329 54.460 52.037 0.157 0.000 0.642 295 A CB -1.173 17.666 19.000 -0.268 0.000 0.816 295 A HN 0.329 nan 8.150 nan 0.000 0.453 296 G N -0.678 108.163 108.800 0.069 0.000 2.476 296 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.218 296 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.218 296 G C 1.742 176.742 174.900 0.166 0.000 1.164 296 G CA 1.732 46.937 45.100 0.175 0.000 0.768 296 G HN 0.893 nan 8.290 nan 0.000 0.560 297 A N 0.844 123.636 122.820 -0.046 0.000 1.874 297 A HA 0.456 4.775 4.320 -0.001 0.000 0.214 297 A C 2.824 180.181 177.584 -0.379 0.000 1.189 297 A CA 1.966 53.795 52.037 -0.346 0.000 0.615 297 A CB -0.792 17.857 19.000 -0.585 0.000 0.830 297 A HN 0.792 nan 8.150 nan 0.000 0.443 298 A N 0.433 123.066 122.820 -0.313 0.000 1.877 298 A HA -0.234 4.086 4.320 -0.001 0.000 0.216 298 A C 2.040 179.484 177.584 -0.233 0.000 1.186 298 A CA 1.810 53.575 52.037 -0.453 0.000 0.620 298 A CB -1.122 17.249 19.000 -1.048 0.000 0.822 298 A HN 0.870 nan 8.150 nan 0.000 0.443 299 H N -0.338 118.661 119.070 -0.118 0.000 2.543 299 H HA 0.071 4.626 4.556 -0.001 0.000 0.286 299 H C 1.329 176.644 175.328 -0.021 0.000 1.037 299 H CA 1.311 57.364 56.048 0.009 0.000 1.250 299 H CB -0.473 29.396 29.762 0.179 0.000 1.373 299 H HN 0.459 nan 8.280 nan 0.000 0.580 300 L N 0.168 121.075 121.223 -0.527 0.000 2.607 300 L HA 0.131 4.470 4.340 -0.001 0.000 0.228 300 L C 0.673 177.405 176.870 -0.229 0.000 1.123 300 L CA -0.005 54.573 54.840 -0.436 0.000 0.890 300 L CB 0.102 41.913 42.059 -0.413 0.000 1.103 300 L HN -0.008 nan 8.230 nan 0.000 0.468 301 K N 0.932 121.208 120.400 -0.206 0.000 2.090 301 K HA 0.272 4.592 4.320 -0.001 0.000 0.250 301 K C 0.259 176.788 176.600 -0.117 0.000 1.004 301 K CA -0.352 55.842 56.287 -0.156 0.000 0.919 301 K CB 0.964 33.350 32.500 -0.189 0.000 1.045 301 K HN 0.115 nan 8.250 nan 0.000 0.471 302 N N -0.247 118.393 118.700 -0.100 0.000 1.156 302 N HA -0.315 4.425 4.740 -0.001 0.000 0.125 302 N C 0.986 176.459 175.510 -0.061 0.000 0.726 302 N CA 1.413 54.415 53.050 -0.079 0.000 0.887 302 N CB -1.243 37.194 38.487 -0.084 0.000 1.163 302 N HN 0.777 nan 8.380 nan 0.000 0.564 303 G N 0.043 108.817 108.800 -0.045 0.000 3.141 303 G HA2 0.494 4.454 3.960 -0.001 0.000 0.218 303 G HA3 0.494 4.454 3.960 -0.001 0.000 0.218 303 G C 0.415 175.304 174.900 -0.019 0.000 1.170 303 G CA 0.762 45.846 45.100 -0.028 0.000 0.769 303 G HN 1.146 nan 8.290 nan 0.000 0.546 304 G N -1.449 107.333 108.800 -0.031 0.000 2.906 304 G HA2 0.180 4.140 3.960 -0.001 0.000 0.686 304 G HA3 0.180 4.140 3.960 -0.001 0.000 0.686 304 G C -1.014 173.906 174.900 0.034 0.000 1.170 304 G CA -0.468 44.627 45.100 -0.009 0.000 0.775 304 G HN 0.868 nan 8.290 nan 0.000 0.630 305 V N 3.839 123.794 119.914 0.069 0.000 2.501 305 V HA 0.407 4.527 4.120 -0.001 0.000 0.277 305 V C -2.105 174.110 176.094 0.203 0.000 1.004 305 V CA -1.348 61.016 62.300 0.107 0.000 0.862 305 V CB 2.094 33.949 31.823 0.054 0.000 1.035 305 V HN 0.660 nan 8.190 nan 0.000 0.448 306 P HA 0.164 nan 4.420 nan 0.000 0.261 306 P C -0.240 177.198 177.300 0.231 0.000 1.183 306 P CA 0.874 64.106 63.100 0.220 0.000 0.761 306 P CB 0.460 32.261 31.700 0.168 0.000 0.785 307 S N 1.435 117.312 115.700 0.296 0.000 2.599 307 S HA 0.803 5.272 4.470 -0.001 0.000 0.287 307 S C -0.223 174.440 174.600 0.105 0.000 1.105 307 S CA -0.583 57.745 58.200 0.214 0.000 0.899 307 S CB 1.993 65.371 63.200 0.297 0.000 1.100 307 S HN 0.467 nan 8.310 nan 0.000 0.482 308 T N -0.490 114.028 114.554 -0.060 0.000 2.654 308 T HA 0.725 5.074 4.350 -0.001 0.000 0.289 308 T C -1.154 173.418 174.700 -0.214 0.000 1.062 308 T CA -0.835 61.197 62.100 -0.113 0.000 1.041 308 T CB 1.231 70.097 68.868 -0.002 0.000 1.417 308 T HN 0.480 nan 8.240 nan 0.000 0.510 309 T N 1.821 116.291 114.554 -0.141 0.000 2.841 309 T HA 0.484 4.833 4.350 -0.001 0.000 0.285 309 T C -0.571 174.088 174.700 -0.067 0.000 0.991 309 T CA -0.642 61.379 62.100 -0.131 0.000 0.966 309 T CB 0.712 69.527 68.868 -0.089 0.000 0.962 309 T HN 0.453 nan 8.240 nan 0.000 0.438 310 I N 3.792 124.312 120.570 -0.084 0.000 2.311 310 I HA 0.347 4.517 4.170 -0.001 0.000 0.297 310 I C 1.058 177.217 176.117 0.069 0.000 1.131 310 I CA -0.305 60.988 61.300 -0.012 0.000 1.289 310 I CB -0.440 37.497 38.000 -0.105 0.000 1.446 310 I HN 0.731 nan 8.210 nan 0.000 0.524 311 G N 4.975 113.798 108.800 0.038 0.000 2.417 311 G HA2 0.616 4.575 3.960 -0.001 0.000 0.334 311 G HA3 0.616 4.575 3.960 -0.001 0.000 0.334 311 G C -1.045 173.744 174.900 -0.185 0.000 1.150 311 G CA -0.377 44.676 45.100 -0.079 0.000 0.923 311 G HN 0.277 nan 8.290 nan 0.000 0.485 312 V N 0.219 119.854 119.914 -0.465 0.000 2.823 312 V HA 0.540 4.659 4.120 -0.001 0.000 0.312 312 V C 0.194 176.039 176.094 -0.414 0.000 1.072 312 V CA -0.754 61.270 62.300 -0.460 0.000 0.937 312 V CB 1.829 33.199 31.823 -0.755 0.000 1.013 312 V HN 1.184 nan 8.190 nan 0.000 0.430 313 C N 3.341 122.478 119.300 -0.272 0.000 2.391 313 C HA 1.024 5.484 4.460 -0.001 0.000 0.339 313 C C 0.064 175.013 174.990 -0.067 0.000 1.205 313 C CA -0.433 58.448 59.018 -0.228 0.000 1.937 313 C CB 0.310 27.899 27.740 -0.251 0.000 2.341 313 C HN 1.287 nan 8.230 nan 0.000 0.516 314 A N 2.869 125.669 122.820 -0.033 0.000 2.572 314 A HA 0.845 5.165 4.320 -0.001 0.000 0.295 314 A C -0.772 176.778 177.584 -0.057 0.000 1.072 314 A CA -0.861 51.204 52.037 0.047 0.000 0.691 314 A CB 1.104 20.223 19.000 0.199 0.000 1.291 314 A HN 0.930 nan 8.150 nan 0.000 0.404 315 R N 0.553 120.933 120.500 -0.199 0.000 2.349 315 R HA 0.495 4.834 4.340 -0.001 0.000 0.299 315 R C -1.193 174.801 176.300 -0.510 0.000 1.027 315 R CA -0.408 55.327 56.100 -0.609 0.000 0.958 315 R CB 0.270 29.834 30.300 -1.228 0.000 1.047 315 R HN 0.776 nan 8.270 nan 0.000 0.468 316 Y N -0.998 119.403 120.300 0.168 0.000 3.568 316 Y HA -0.205 4.344 4.550 -0.001 0.000 0.220 316 Y C 0.029 176.021 175.900 0.152 0.000 1.319 316 Y CA -0.794 57.411 58.100 0.176 0.000 1.629 316 Y CB -2.706 35.859 38.460 0.175 0.000 1.515 316 Y HN 0.520 nan 8.280 nan 0.000 0.613 317 I N 1.435 122.114 120.570 0.182 0.000 3.003 317 I HA -0.073 4.096 4.170 -0.001 0.000 0.294 317 I C 1.676 177.893 176.117 0.166 0.000 1.237 317 I CA 0.739 62.122 61.300 0.138 0.000 1.417 317 I CB -0.085 37.931 38.000 0.026 0.000 1.340 317 I HN 0.551 nan 8.210 nan 0.000 0.594 318 H N 1.890 120.909 119.070 -0.085 0.000 2.826 318 H HA -0.147 4.408 4.556 -0.001 0.000 0.306 318 H C -0.006 175.084 175.328 -0.397 0.000 1.235 318 H CA 0.377 56.230 56.048 -0.326 0.000 1.150 318 H CB -1.089 28.465 29.762 -0.347 0.000 1.409 318 H HN 0.678 nan 8.280 nan 0.000 0.420 319 S N -1.784 113.899 115.700 -0.027 0.000 2.705 319 S HA 0.305 4.775 4.470 -0.001 0.000 0.280 319 S C 0.704 175.466 174.600 0.270 0.000 1.174 319 S CA -0.940 57.376 58.200 0.194 0.000 0.823 319 S CB 1.626 65.010 63.200 0.307 0.000 1.162 319 S HN 0.350 nan 8.310 nan 0.000 0.487 320 H N 0.389 119.629 119.070 0.283 0.000 2.495 320 H HA 0.158 4.713 4.556 -0.001 0.000 0.287 320 H C -0.074 175.356 175.328 0.170 0.000 1.033 320 H CA 0.752 56.921 56.048 0.202 0.000 1.307 320 H CB 0.253 30.092 29.762 0.128 0.000 1.401 320 H HN 0.395 nan 8.280 nan 0.000 0.555 321 Q N 1.457 121.441 119.800 0.306 0.000 2.798 321 Q HA 0.245 4.584 4.340 -0.001 0.000 0.250 321 Q C -0.535 175.668 176.000 0.337 0.000 1.006 321 Q CA -0.182 55.776 55.803 0.259 0.000 0.759 321 Q CB 1.330 30.181 28.738 0.189 0.000 1.201 321 Q HN 0.052 nan 8.270 nan 0.000 0.486 322 T N 1.933 116.680 114.554 0.322 0.000 2.845 322 T HA 0.565 4.915 4.350 -0.001 0.000 0.288 322 T C -0.084 174.796 174.700 0.301 0.000 0.980 322 T CA -0.374 61.938 62.100 0.353 0.000 1.071 322 T CB 1.079 70.164 68.868 0.363 0.000 0.941 322 T HN 0.365 nan 8.240 nan 0.000 0.487 323 L N 4.697 126.030 121.223 0.183 0.000 2.346 323 L HA 0.757 5.097 4.340 -0.001 0.000 0.276 323 L C -1.458 175.426 176.870 0.023 0.000 1.006 323 L CA -0.830 54.002 54.840 -0.013 0.000 0.817 323 L CB 0.865 42.907 42.059 -0.028 0.000 1.272 323 L HN 0.844 nan 8.230 nan 0.000 0.421 324 Y N 2.595 122.783 120.300 -0.186 0.000 2.656 324 Y HA 0.810 5.360 4.550 -0.000 0.000 0.334 324 Y C -1.055 174.732 175.900 -0.188 0.000 1.179 324 Y CA -1.230 56.753 58.100 -0.195 0.000 1.050 324 Y CB 1.022 39.304 38.460 -0.298 0.000 1.308 324 Y HN 0.580 nan 8.280 nan 0.000 0.456 325 A N 2.836 125.690 122.820 0.056 0.000 2.292 325 A HA 0.536 4.856 4.320 -0.001 0.000 0.319 325 A C 0.408 178.059 177.584 0.112 0.000 1.206 325 A CA -0.951 51.092 52.037 0.011 0.000 0.835 325 A CB 0.796 19.811 19.000 0.025 0.000 1.164 325 A HN 1.032 nan 8.150 nan 0.000 0.505 326 M N 0.848 120.474 119.600 0.043 0.000 2.229 326 M HA -0.135 4.344 4.480 -0.001 0.000 0.264 326 M C 1.243 177.659 176.300 0.193 0.000 1.063 326 M CA 1.748 57.119 55.300 0.118 0.000 1.114 326 M CB -0.258 32.357 32.600 0.026 0.000 1.387 326 M HN 0.980 nan 8.290 nan 0.000 0.420 327 D N 0.609 121.082 120.400 0.123 0.000 2.149 327 D HA -0.188 4.451 4.640 -0.001 0.000 0.198 327 D C 1.466 177.864 176.300 0.164 0.000 0.990 327 D CA 1.286 55.358 54.000 0.120 0.000 0.839 327 D CB 0.068 40.905 40.800 0.062 0.000 0.948 327 D HN 0.233 nan 8.370 nan 0.000 0.460 328 D N -0.936 119.573 120.400 0.182 0.000 2.178 328 D HA -0.141 4.499 4.640 -0.001 0.000 0.202 328 D C 1.651 178.121 176.300 0.285 0.000 0.974 328 D CA 0.365 54.475 54.000 0.182 0.000 0.841 328 D CB -0.333 40.556 40.800 0.147 0.000 0.953 328 D HN 0.278 nan 8.370 nan 0.000 0.478 329 F N 1.130 121.247 119.950 0.279 0.000 2.075 329 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 329 F C 2.146 178.088 175.800 0.235 0.000 1.113 329 F CA 1.168 59.391 58.000 0.371 0.000 1.218 329 F CB -0.179 39.098 39.000 0.461 0.000 0.984 329 F HN -0.126 nan 8.300 nan 0.000 0.472 330 L N 0.109 121.613 121.223 0.467 0.000 2.012 330 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 330 L C 2.563 179.520 176.870 0.145 0.000 1.073 330 L CA 1.366 56.385 54.840 0.299 0.000 0.748 330 L CB -0.783 41.415 42.059 0.232 0.000 0.891 330 L HN 0.141 nan 8.230 nan 0.000 0.431 331 E N 0.088 120.362 120.200 0.124 0.000 2.085 331 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 331 E C 2.258 178.906 176.600 0.081 0.000 0.994 331 E CA 1.460 57.905 56.400 0.075 0.000 0.801 331 E CB -0.237 29.491 29.700 0.047 0.000 0.743 331 E HN 0.509 nan 8.360 nan 0.000 0.453 332 A N 1.244 124.109 122.820 0.075 0.000 1.855 332 A HA -0.244 4.076 4.320 -0.001 0.000 0.215 332 A C 2.236 179.819 177.584 -0.001 0.000 1.191 332 A CA 1.940 54.028 52.037 0.085 0.000 0.613 332 A CB -0.617 18.451 19.000 0.113 0.000 0.829 332 A HN 0.190 nan 8.150 nan 0.000 0.442 333 Q N 0.177 119.870 119.800 -0.178 0.000 2.045 333 Q HA -0.142 4.197 4.340 -0.001 0.000 0.206 333 Q C 2.025 177.995 176.000 -0.051 0.000 0.991 333 Q CA 2.739 58.416 55.803 -0.210 0.000 0.851 333 Q CB -0.754 27.828 28.738 -0.259 0.000 0.911 333 Q HN 0.552 nan 8.270 nan 0.000 0.418 334 A N -0.225 122.609 122.820 0.025 0.000 1.917 334 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 334 A C 2.173 179.823 177.584 0.111 0.000 1.182 334 A CA 1.585 53.658 52.037 0.061 0.000 0.633 334 A CB -1.225 17.819 19.000 0.074 0.000 0.819 334 A HN 0.639 nan 8.150 nan 0.000 0.448 335 F N -0.156 119.758 119.950 -0.062 0.000 2.134 335 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 335 F C 2.114 177.859 175.800 -0.091 0.000 1.097 335 F CA 1.284 59.238 58.000 -0.077 0.000 1.264 335 F CB -0.035 38.921 39.000 -0.072 0.000 1.001 335 F HN 0.191 nan 8.300 nan 0.000 0.479 336 L N 0.178 121.319 121.223 -0.136 0.000 2.046 336 L HA -0.278 4.062 4.340 -0.001 0.000 0.208 336 L C 2.384 179.150 176.870 -0.173 0.000 1.077 336 L CA 1.634 56.329 54.840 -0.242 0.000 0.747 336 L CB -0.506 41.431 42.059 -0.203 0.000 0.896 336 L HN 0.314 nan 8.230 nan 0.000 0.432 337 Q N -0.774 118.967 119.800 -0.099 0.000 2.050 337 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 337 Q C 2.313 178.282 176.000 -0.052 0.000 0.980 337 Q CA 1.643 57.408 55.803 -0.063 0.000 0.840 337 Q CB -0.276 28.443 28.738 -0.031 0.000 0.898 337 Q HN 0.602 nan 8.270 nan 0.000 0.424 338 A N 1.155 123.952 122.820 -0.039 0.000 1.883 338 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 338 A C 2.118 179.654 177.584 -0.080 0.000 1.186 338 A CA 1.282 53.300 52.037 -0.032 0.000 0.624 338 A CB -0.865 18.148 19.000 0.021 0.000 0.822 338 A HN 0.292 nan 8.150 nan 0.000 0.444 339 L N -0.331 120.778 121.223 -0.191 0.000 1.970 339 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 339 L C 2.794 179.696 176.870 0.054 0.000 1.071 339 L CA 1.973 56.708 54.840 -0.176 0.000 0.751 339 L CB -0.682 41.154 42.059 -0.371 0.000 0.889 339 L HN 0.492 nan 8.230 nan 0.000 0.432 340 V N -2.163 117.739 119.914 -0.021 0.000 2.515 340 V HA -0.219 3.901 4.120 -0.001 0.000 0.250 340 V C 2.338 178.447 176.094 0.025 0.000 1.058 340 V CA 1.499 63.802 62.300 0.004 0.000 1.064 340 V CB -0.511 31.290 31.823 -0.037 0.000 0.675 340 V HN 0.379 nan 8.190 nan 0.000 0.461 341 K N 0.484 120.894 120.400 0.017 0.000 2.057 341 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 341 K C 2.284 178.917 176.600 0.055 0.000 1.049 341 K CA 1.852 58.153 56.287 0.024 0.000 0.931 341 K CB -0.250 32.257 32.500 0.012 0.000 0.714 341 K HN 0.439 nan 8.250 nan 0.000 0.440 342 K N 0.673 121.134 120.400 0.101 0.000 2.525 342 K HA 0.071 4.391 4.320 -0.001 0.000 0.192 342 K C -0.348 176.389 176.600 0.228 0.000 1.029 342 K CA 0.026 56.416 56.287 0.172 0.000 1.029 342 K CB 0.178 32.789 32.500 0.184 0.000 0.814 342 K HN 0.030 nan 8.250 nan 0.000 0.503 343 L N 2.603 123.913 121.223 0.143 0.000 2.260 343 L HA 0.168 4.508 4.340 -0.001 0.000 0.289 343 L C -0.640 176.212 176.870 -0.030 0.000 1.057 343 L CA -0.454 54.383 54.840 -0.005 0.000 0.811 343 L CB 0.684 42.725 42.059 -0.030 0.000 1.184 343 L HN 0.261 nan 8.230 nan 0.000 0.429 344 D N 1.197 121.558 120.400 -0.065 0.000 2.677 344 D HA 0.195 4.835 4.640 -0.001 0.000 0.298 344 D C 0.633 176.895 176.300 -0.064 0.000 1.250 344 D CA -0.861 53.113 54.000 -0.043 0.000 0.888 344 D CB 0.685 41.476 40.800 -0.015 0.000 1.397 344 D HN 0.006 nan 8.370 nan 0.000 0.461 345 R N 0.414 120.890 120.500 -0.041 0.000 2.159 345 R HA -0.200 4.140 4.340 -0.001 0.000 0.249 345 R C 1.657 177.923 176.300 -0.057 0.000 1.136 345 R CA 2.783 58.858 56.100 -0.042 0.000 0.951 345 R CB -1.274 29.011 30.300 -0.024 0.000 0.876 345 R HN 0.497 nan 8.270 nan 0.000 0.440 346 S N -0.842 114.829 115.700 -0.049 0.000 2.356 346 S HA -0.167 4.302 4.470 -0.001 0.000 0.223 346 S C 1.984 176.536 174.600 -0.081 0.000 1.032 346 S CA 1.803 59.972 58.200 -0.053 0.000 1.005 346 S CB -0.898 62.282 63.200 -0.032 0.000 0.867 346 S HN 0.735 nan 8.310 nan 0.000 0.449 347 T N 1.470 115.962 114.554 -0.104 0.000 2.857 347 T HA -0.030 4.320 4.350 -0.001 0.000 0.266 347 T C 2.051 176.581 174.700 -0.284 0.000 1.048 347 T CA 1.127 63.117 62.100 -0.183 0.000 1.139 347 T CB -1.053 67.681 68.868 -0.222 0.000 0.874 347 T HN 0.393 nan 8.240 nan 0.000 0.455 348 V N 0.669 120.436 119.914 -0.246 0.000 2.427 348 V HA -0.096 4.023 4.120 -0.001 0.000 0.248 348 V C 2.070 178.069 176.094 -0.159 0.000 1.051 348 V CA 2.017 64.189 62.300 -0.214 0.000 1.048 348 V CB -1.018 30.716 31.823 -0.148 0.000 0.666 348 V HN 0.171 nan 8.190 nan 0.000 0.456 349 D N 0.411 120.735 120.400 -0.125 0.000 2.117 349 D HA -0.085 4.555 4.640 -0.001 0.000 0.197 349 D C 2.100 178.335 176.300 -0.109 0.000 0.987 349 D CA 1.601 55.538 54.000 -0.105 0.000 0.829 349 D CB -0.315 40.443 40.800 -0.071 0.000 0.961 349 D HN 0.443 nan 8.370 nan 0.000 0.460 350 L N 0.328 121.486 121.223 -0.108 0.000 2.141 350 L HA -0.079 4.261 4.340 -0.001 0.000 0.209 350 L C 2.066 178.898 176.870 -0.064 0.000 1.094 350 L CA 0.730 55.519 54.840 -0.086 0.000 0.763 350 L CB -0.080 41.936 42.059 -0.072 0.000 0.908 350 L HN 0.065 nan 8.230 nan 0.000 0.437 351 I N -0.178 120.323 120.570 -0.114 0.000 2.315 351 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 351 I C 1.510 177.536 176.117 -0.152 0.000 1.117 351 I CA 1.329 62.573 61.300 -0.093 0.000 1.404 351 I CB 0.026 37.939 38.000 -0.145 0.000 1.071 351 I HN 0.119 nan 8.210 nan 0.000 0.419 352 K N -0.322 119.903 120.400 -0.292 0.000 2.570 352 K HA 0.057 4.376 4.320 -0.001 0.000 0.210 352 K C -0.133 175.868 176.600 -0.998 0.000 1.048 352 K CA -0.182 55.661 56.287 -0.740 0.000 1.167 352 K CB -0.154 32.092 32.500 -0.424 0.000 0.892 352 K HN 0.131 nan 8.250 nan 0.000 0.480 353 H N 0.915 119.629 119.070 -0.593 0.000 3.232 353 H HA 0.036 4.592 4.556 -0.000 0.000 0.254 353 H C -0.843 174.350 175.328 -0.226 0.000 1.213 353 H CA 0.071 55.917 56.048 -0.337 0.000 1.503 353 H CB -0.256 29.423 29.762 -0.139 0.000 1.563 353 H HN -0.021 nan 8.280 nan 0.000 0.490 354 Y N 0.000 120.142 120.300 -0.263 0.000 2.660 354 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 354 Y CA 0.000 57.962 58.100 -0.230 0.000 1.940 354 Y CB 0.000 38.402 38.460 -0.097 0.000 1.050 354 Y HN 0.000 nan 8.280 nan 0.000 0.758