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 1as4_1_A DATA FIRST_RESID 25 DATA SEQUENCE GLASANVDFA FSLYKQLVLK APDKNVIFSP LSISTALAFL SLGAHNTTLT DATA SEQUENCE EILKGLKFNL TETSEAEIHQ SFQHLLRTLN QSSDELQLSM GNAMFVKEQL DATA SEQUENCE SLLDRFTEDA KRLYGSEAFA TDFQDSAAAK KLINDYVKNG TRGKITDLIK DATA SEQUENCE DLDSQTMMVL VNYIFFKAKW EMPFDPQDTH QSRFYLSKKK WVMVPMMSLH DATA SEQUENCE HTIPYFRDEE LSCTVVELKY TGNASALFIL PDQDKMEEVE AMLLPETLKR DATA SEQUENCE WRDLEFREIG ELYLPKFSIS RDYNLNDILL QLGIEEAFTS KADLSGITGA DATA SEQUENCE RNLAVSQVVH KAVLDVFEEG TEASRATAVK ITLL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 25 G C 0.000 174.943 174.900 0.072 0.000 0.946 25 G CA 0.000 45.124 45.100 0.040 0.000 0.502 26 L N 2.277 123.533 121.223 0.056 0.000 2.079 26 L HA 0.272 4.612 4.340 0.000 0.000 0.210 26 L C 2.966 179.807 176.870 -0.047 0.000 1.081 26 L CA 3.189 58.062 54.840 0.056 0.000 0.752 26 L CB -0.807 41.170 42.059 -0.135 0.000 0.896 26 L HN 0.591 nan 8.230 nan 0.000 0.433 27 A N -1.107 121.678 122.820 -0.058 0.000 1.883 27 A HA -0.207 4.113 4.320 0.000 0.000 0.217 27 A C 2.346 179.886 177.584 -0.073 0.000 1.186 27 A CA 2.094 54.089 52.037 -0.071 0.000 0.624 27 A CB -1.039 17.927 19.000 -0.057 0.000 0.822 27 A HN 0.586 nan 8.150 nan 0.000 0.444 28 S N 0.486 116.157 115.700 -0.049 0.000 2.359 28 S HA -0.104 4.366 4.470 0.000 0.000 0.224 28 S C 2.267 176.819 174.600 -0.079 0.000 1.035 28 S CA 1.385 59.556 58.200 -0.049 0.000 1.018 28 S CB -0.648 62.542 63.200 -0.016 0.000 0.876 28 S HN 0.839 nan 8.310 nan 0.000 0.448 29 A N 2.273 125.023 122.820 -0.117 0.000 1.898 29 A HA -0.143 4.177 4.320 0.000 0.000 0.216 29 A C 2.008 179.465 177.584 -0.210 0.000 1.181 29 A CA 1.864 53.743 52.037 -0.263 0.000 0.620 29 A CB -0.973 17.622 19.000 -0.675 0.000 0.819 29 A HN 0.505 nan 8.150 nan 0.000 0.442 30 N N 0.000 118.602 118.700 -0.163 0.000 2.104 30 N HA -0.139 4.601 4.740 0.000 0.000 0.190 30 N C 1.449 176.926 175.510 -0.054 0.000 1.024 30 N CA 1.859 54.877 53.050 -0.052 0.000 0.853 30 N CB -0.317 38.138 38.487 -0.053 0.000 1.008 30 N HN 0.157 nan 8.380 nan 0.000 0.424 31 V N 0.514 120.337 119.914 -0.152 0.000 2.343 31 V HA -0.182 3.938 4.120 0.000 0.000 0.247 31 V C 2.078 177.978 176.094 -0.324 0.000 1.051 31 V CA 1.986 64.092 62.300 -0.324 0.000 1.036 31 V CB -0.718 30.933 31.823 -0.287 0.000 0.654 31 V HN 0.424 nan 8.190 nan 0.000 0.451 32 D N -0.359 119.971 120.400 -0.116 0.000 2.097 32 D HA -0.210 4.430 4.640 0.000 0.000 0.195 32 D C 1.993 178.326 176.300 0.054 0.000 0.989 32 D CA 1.348 55.344 54.000 -0.007 0.000 0.827 32 D CB -0.160 40.642 40.800 0.003 0.000 0.966 32 D HN 0.375 nan 8.370 nan 0.000 0.456 33 F N 1.350 121.237 119.950 -0.105 0.000 2.102 33 F HA -0.072 4.454 4.527 -0.002 0.000 0.298 33 F C 2.169 177.977 175.800 0.014 0.000 1.105 33 F CA 1.734 59.699 58.000 -0.058 0.000 1.239 33 F CB -0.677 38.267 39.000 -0.094 0.000 0.991 33 F HN -0.002 nan 8.300 nan 0.000 0.474 34 A N 0.349 123.140 122.820 -0.049 0.000 1.873 34 A HA -0.216 4.104 4.320 0.000 0.000 0.218 34 A C 2.108 179.781 177.584 0.149 0.000 1.193 34 A CA 2.019 54.051 52.037 -0.009 0.000 0.629 34 A CB -1.513 17.384 19.000 -0.171 0.000 0.826 34 A HN 0.403 nan 8.150 nan 0.000 0.447 35 F N 0.741 120.727 119.950 0.060 0.000 2.234 35 F HA -0.053 4.473 4.527 -0.001 0.000 0.299 35 F C 2.799 178.624 175.800 0.041 0.000 1.087 35 F CA 0.831 58.873 58.000 0.070 0.000 1.340 35 F CB -1.070 37.939 39.000 0.016 0.000 1.031 35 F HN 0.149 nan 8.300 nan 0.000 0.500 36 S N 0.275 116.052 115.700 0.129 0.000 2.368 36 S HA -0.142 4.328 4.470 0.000 0.000 0.224 36 S C 2.078 176.611 174.600 -0.111 0.000 1.029 36 S CA 0.838 59.045 58.200 0.012 0.000 0.988 36 S CB -0.621 62.572 63.200 -0.011 0.000 0.838 36 S HN 0.243 nan 8.310 nan 0.000 0.462 37 L N 0.688 121.735 121.223 -0.294 0.000 2.056 37 L HA -0.041 4.299 4.340 0.000 0.000 0.207 37 L C 2.030 178.645 176.870 -0.426 0.000 1.078 37 L CA 1.662 56.212 54.840 -0.483 0.000 0.749 37 L CB -0.853 40.715 42.059 -0.818 0.000 0.901 37 L HN 0.357 nan 8.230 nan 0.000 0.433 38 Y N 0.540 120.643 120.300 -0.329 0.000 2.097 38 Y HA -0.332 4.218 4.550 -0.000 0.000 0.282 38 Y C 2.462 178.289 175.900 -0.121 0.000 1.152 38 Y CA 2.277 60.268 58.100 -0.181 0.000 1.136 38 Y CB -0.197 38.388 38.460 0.209 0.000 0.975 38 Y HN 0.144 nan 8.280 nan 0.000 0.498 39 K N -0.453 119.953 120.400 0.011 0.000 2.152 39 K HA -0.223 4.097 4.320 0.000 0.000 0.206 39 K C 2.086 178.588 176.600 -0.163 0.000 1.048 39 K CA 1.537 57.786 56.287 -0.062 0.000 0.933 39 K CB -0.128 32.393 32.500 0.036 0.000 0.721 39 K HN 0.391 nan 8.250 nan 0.000 0.447 40 Q N 0.575 120.263 119.800 -0.187 0.000 2.083 40 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 40 Q C 2.237 178.100 176.000 -0.229 0.000 0.969 40 Q CA 1.120 56.812 55.803 -0.185 0.000 0.838 40 Q CB -0.151 28.477 28.738 -0.183 0.000 0.900 40 Q HN 0.362 nan 8.270 nan 0.000 0.436 41 L N -0.125 120.893 121.223 -0.342 0.000 2.083 41 L HA -0.158 4.182 4.340 0.000 0.000 0.209 41 L C 2.397 179.114 176.870 -0.255 0.000 1.083 41 L CA 0.732 55.367 54.840 -0.341 0.000 0.752 41 L CB -0.474 41.272 42.059 -0.522 0.000 0.899 41 L HN 0.021 nan 8.230 nan 0.000 0.433 42 V N -0.038 119.667 119.914 -0.348 0.000 2.358 42 V HA -0.280 3.840 4.120 0.000 0.000 0.246 42 V C 2.389 178.401 176.094 -0.136 0.000 1.047 42 V CA 1.520 63.664 62.300 -0.260 0.000 1.035 42 V CB -0.343 31.278 31.823 -0.337 0.000 0.658 42 V HN 0.338 nan 8.190 nan 0.000 0.452 43 L N -0.290 120.857 121.223 -0.128 0.000 2.079 43 L HA -0.230 4.110 4.340 0.000 0.000 0.210 43 L C 2.579 179.412 176.870 -0.061 0.000 1.081 43 L CA 1.697 56.490 54.840 -0.079 0.000 0.752 43 L CB -0.450 41.564 42.059 -0.074 0.000 0.896 43 L HN 0.274 nan 8.230 nan 0.000 0.433 44 K N 0.233 120.591 120.400 -0.069 0.000 2.097 44 K HA -0.017 4.303 4.320 0.000 0.000 0.205 44 K C 0.458 177.047 176.600 -0.018 0.000 1.050 44 K CA 1.233 57.496 56.287 -0.040 0.000 0.938 44 K CB 0.136 32.615 32.500 -0.036 0.000 0.718 44 K HN 0.229 nan 8.250 nan 0.000 0.442 45 A N 0.302 123.111 122.820 -0.018 0.000 3.156 45 A HA 0.308 4.628 4.320 0.000 0.000 0.311 45 A C -2.283 175.297 177.584 -0.006 0.000 1.129 45 A CA -0.957 51.080 52.037 0.001 0.000 0.809 45 A CB 0.717 19.734 19.000 0.028 0.000 1.257 45 A HN 0.085 nan 8.150 nan 0.000 0.491 46 P HA -0.153 nan 4.420 nan 0.000 0.229 46 P C 0.282 177.590 177.300 0.014 0.000 1.150 46 P CA 1.525 64.621 63.100 -0.008 0.000 0.765 46 P CB 0.249 31.945 31.700 -0.007 0.000 0.783 47 D N -1.696 118.715 120.400 0.019 0.000 2.423 47 D HA 0.038 4.678 4.640 0.000 0.000 0.208 47 D C 0.496 176.820 176.300 0.040 0.000 1.068 47 D CA 0.114 54.133 54.000 0.031 0.000 0.860 47 D CB 0.085 40.899 40.800 0.024 0.000 0.992 47 D HN 0.125 nan 8.370 nan 0.000 0.504 48 K N 0.862 121.284 120.400 0.037 0.000 2.098 48 K HA 0.241 4.561 4.320 0.000 0.000 0.257 48 K C 0.205 176.847 176.600 0.070 0.000 0.999 48 K CA -0.788 55.525 56.287 0.044 0.000 0.924 48 K CB 0.885 33.406 32.500 0.036 0.000 1.028 48 K HN -0.093 nan 8.250 nan 0.000 0.466 49 N N 0.756 119.499 118.700 0.071 0.000 2.454 49 N HA 0.039 4.779 4.740 0.000 0.000 0.254 49 N C -0.781 174.833 175.510 0.174 0.000 1.228 49 N CA 0.081 53.194 53.050 0.105 0.000 0.900 49 N CB 0.761 39.294 38.487 0.077 0.000 1.089 49 N HN 0.137 nan 8.380 nan 0.000 0.449 50 V N 3.727 123.786 119.914 0.241 0.000 2.448 50 V HA 0.507 4.627 4.120 0.000 0.000 0.295 50 V C 0.137 176.496 176.094 0.442 0.000 1.025 50 V CA -0.578 61.933 62.300 0.352 0.000 0.859 50 V CB 0.974 32.968 31.823 0.284 0.000 0.988 50 V HN 0.436 nan 8.190 nan 0.000 0.431 51 I N 6.896 127.795 120.570 0.548 0.000 2.534 51 I HA 0.666 4.836 4.170 0.000 0.000 0.286 51 I C -0.811 175.706 176.117 0.667 0.000 1.094 51 I CA -0.370 61.219 61.300 0.482 0.000 1.055 51 I CB 1.559 39.761 38.000 0.336 0.000 1.225 51 I HN 0.675 nan 8.210 nan 0.000 0.435 52 F N 3.119 123.251 119.950 0.303 0.000 2.779 52 F HA 0.753 5.281 4.527 0.002 0.000 0.316 52 F C -1.219 174.739 175.800 0.263 0.000 1.164 52 F CA -1.193 57.024 58.000 0.361 0.000 0.924 52 F CB 1.697 40.784 39.000 0.145 0.000 1.348 52 F HN 0.211 nan 8.300 nan 0.000 0.467 53 S N 1.515 117.398 115.700 0.305 0.000 2.707 53 S HA 0.550 5.020 4.470 0.000 0.000 0.312 53 S C -2.366 172.336 174.600 0.170 0.000 1.116 53 S CA -1.471 56.773 58.200 0.074 0.000 1.078 53 S CB 1.355 64.680 63.200 0.210 0.000 0.997 53 S HN 0.482 nan 8.310 nan 0.000 0.477 54 P HA -0.063 nan 4.420 nan 0.000 0.216 54 P C 1.488 178.980 177.300 0.319 0.000 1.153 54 P CA 0.417 63.709 63.100 0.321 0.000 0.848 54 P CB 0.155 31.981 31.700 0.211 0.000 0.787 55 L N -0.538 120.802 121.223 0.195 0.000 2.042 55 L HA -0.152 4.188 4.340 0.000 0.000 0.210 55 L C 2.546 179.569 176.870 0.255 0.000 1.076 55 L CA 1.952 56.915 54.840 0.205 0.000 0.749 55 L CB -1.627 40.504 42.059 0.121 0.000 0.893 55 L HN -0.040 nan 8.230 nan 0.000 0.432 56 S N -0.933 114.918 115.700 0.251 0.000 2.368 56 S HA -0.146 4.324 4.470 0.000 0.000 0.225 56 S C 2.042 176.805 174.600 0.271 0.000 1.030 56 S CA 1.469 59.840 58.200 0.286 0.000 0.999 56 S CB -0.281 63.154 63.200 0.392 0.000 0.844 56 S HN 0.397 nan 8.310 nan 0.000 0.459 57 I N 0.933 121.648 120.570 0.241 0.000 2.202 57 I HA -0.125 4.045 4.170 0.000 0.000 0.242 57 I C 2.664 178.903 176.117 0.202 0.000 1.091 57 I CA 1.176 62.606 61.300 0.217 0.000 1.368 57 I CB -0.536 37.587 38.000 0.205 0.000 1.058 57 I HN 0.252 nan 8.210 nan 0.000 0.410 58 S N 0.254 116.087 115.700 0.221 0.000 2.359 58 S HA -0.196 4.274 4.470 0.000 0.000 0.224 58 S C 2.082 176.712 174.600 0.050 0.000 1.035 58 S CA 2.078 60.308 58.200 0.051 0.000 1.018 58 S CB -0.478 62.821 63.200 0.164 0.000 0.876 58 S HN 0.465 nan 8.310 nan 0.000 0.448 59 T N 2.426 117.101 114.554 0.201 0.000 2.652 59 T HA -0.095 4.255 4.350 0.000 0.000 0.267 59 T C 2.161 176.872 174.700 0.018 0.000 1.039 59 T CA 1.361 63.523 62.100 0.104 0.000 1.153 59 T CB -0.615 68.433 68.868 0.301 0.000 0.863 59 T HN 0.476 nan 8.240 nan 0.000 0.428 60 A N 1.084 123.975 122.820 0.118 0.000 1.940 60 A HA -0.017 4.303 4.320 0.000 0.000 0.219 60 A C 2.315 179.902 177.584 0.006 0.000 1.176 60 A CA 1.289 53.403 52.037 0.128 0.000 0.631 60 A CB -0.825 18.272 19.000 0.162 0.000 0.814 60 A HN 0.494 nan 8.150 nan 0.000 0.446 61 L N -1.200 120.004 121.223 -0.032 0.000 2.109 61 L HA -0.107 4.233 4.340 0.000 0.000 0.207 61 L C 3.049 179.839 176.870 -0.133 0.000 1.086 61 L CA 0.880 55.675 54.840 -0.075 0.000 0.760 61 L CB -0.526 41.501 42.059 -0.053 0.000 0.910 61 L HN 0.435 nan 8.230 nan 0.000 0.437 62 A N -0.084 122.590 122.820 -0.243 0.000 1.930 62 A HA -0.230 4.090 4.320 0.000 0.000 0.217 62 A C 2.185 179.594 177.584 -0.291 0.000 1.175 62 A CA 1.050 52.895 52.037 -0.321 0.000 0.627 62 A CB -0.663 17.817 19.000 -0.865 0.000 0.815 62 A HN 0.371 nan 8.150 nan 0.000 0.443 63 F N 0.736 120.228 119.950 -0.763 0.000 2.069 63 F HA -0.161 4.366 4.527 0.000 0.000 0.298 63 F C 1.871 177.443 175.800 -0.380 0.000 1.113 63 F CA 1.677 59.065 58.000 -1.021 0.000 1.214 63 F CB -1.000 37.573 39.000 -0.711 0.000 0.978 63 F HN 0.223 nan 8.300 nan 0.000 0.474 64 L N 0.903 122.012 121.223 -0.189 0.000 2.079 64 L HA -0.173 4.167 4.340 0.000 0.000 0.210 64 L C 2.620 179.429 176.870 -0.100 0.000 1.081 64 L CA 2.350 57.062 54.840 -0.214 0.000 0.752 64 L CB -1.126 40.806 42.059 -0.211 0.000 0.896 64 L HN 0.314 nan 8.230 nan 0.000 0.433 65 S N -1.300 114.378 115.700 -0.037 0.000 2.507 65 S HA -0.153 4.317 4.470 0.000 0.000 0.235 65 S C 1.952 176.623 174.600 0.119 0.000 0.988 65 S CA 0.947 59.165 58.200 0.030 0.000 0.944 65 S CB -0.823 62.408 63.200 0.052 0.000 0.762 65 S HN 0.407 nan 8.310 nan 0.000 0.526 66 L N 2.076 123.393 121.223 0.156 0.000 2.131 66 L HA 0.215 4.555 4.340 0.000 0.000 0.210 66 L C 2.168 179.116 176.870 0.130 0.000 1.092 66 L CA 1.848 56.769 54.840 0.135 0.000 0.759 66 L CB -0.986 41.187 42.059 0.190 0.000 0.903 66 L HN 0.488 nan 8.230 nan 0.000 0.435 67 G N -1.780 107.029 108.800 0.015 0.000 3.233 67 G HA2 0.430 4.390 3.960 0.000 0.000 0.234 67 G HA3 0.430 4.390 3.960 0.000 0.000 0.234 67 G C 0.350 175.023 174.900 -0.378 0.000 1.137 67 G CA 0.342 45.266 45.100 -0.293 0.000 0.763 67 G HN 0.497 nan 8.290 nan 0.000 0.549 68 A N 0.098 122.776 122.820 -0.238 0.000 2.293 68 A HA 0.787 5.107 4.320 0.000 0.000 0.302 68 A C -0.750 176.736 177.584 -0.162 0.000 1.119 68 A CA -0.481 51.433 52.037 -0.205 0.000 0.823 68 A CB 0.761 19.705 19.000 -0.092 0.000 1.097 68 A HN 0.476 nan 8.150 nan 0.000 0.491 69 H N 0.631 119.684 119.070 -0.028 0.000 2.865 69 H HA 0.373 4.929 4.556 -0.001 0.000 0.372 69 H C 0.225 175.548 175.328 -0.008 0.000 1.173 69 H CA -0.803 55.237 56.048 -0.013 0.000 1.147 69 H CB 1.323 31.073 29.762 -0.020 0.000 1.805 69 H HN 0.928 nan 8.280 nan 0.000 0.553 70 N N -0.431 118.351 118.700 0.136 0.000 1.188 70 N HA -0.272 4.468 4.740 0.000 0.000 0.128 70 N C 1.168 176.710 175.510 0.054 0.000 0.759 70 N CA 1.829 54.918 53.050 0.064 0.000 0.905 70 N CB -1.275 37.238 38.487 0.044 0.000 1.156 70 N HN 0.626 nan 8.380 nan 0.000 0.553 71 T N 1.072 115.650 114.554 0.041 0.000 2.788 71 T HA -0.082 4.268 4.350 0.000 0.000 0.268 71 T C 1.831 176.553 174.700 0.035 0.000 1.044 71 T CA 2.155 64.277 62.100 0.036 0.000 1.139 71 T CB -0.520 68.367 68.868 0.031 0.000 0.867 71 T HN 0.512 nan 8.240 nan 0.000 0.454 72 T N 2.359 116.929 114.554 0.028 0.000 2.684 72 T HA -0.081 4.269 4.350 0.000 0.000 0.267 72 T C 1.881 176.588 174.700 0.012 0.000 1.036 72 T CA 1.100 63.205 62.100 0.009 0.000 1.148 72 T CB -0.485 68.371 68.868 -0.019 0.000 0.863 72 T HN 0.154 nan 8.240 nan 0.000 0.436 73 L N 1.039 122.278 121.223 0.028 0.000 1.976 73 L HA -0.104 4.236 4.340 0.000 0.000 0.209 73 L C 2.550 179.448 176.870 0.047 0.000 1.071 73 L CA 2.004 56.868 54.840 0.039 0.000 0.746 73 L CB -1.356 40.746 42.059 0.073 0.000 0.890 73 L HN 0.202 nan 8.230 nan 0.000 0.432 74 T N -0.356 114.229 114.554 0.051 0.000 2.653 74 T HA -0.257 4.093 4.350 0.000 0.000 0.268 74 T C 1.710 176.445 174.700 0.059 0.000 1.035 74 T CA 2.009 64.141 62.100 0.053 0.000 1.154 74 T CB -0.390 68.506 68.868 0.048 0.000 0.862 74 T HN 0.492 nan 8.240 nan 0.000 0.441 75 E N 0.355 120.588 120.200 0.054 0.000 2.077 75 E HA -0.080 4.270 4.350 0.000 0.000 0.193 75 E C 2.266 178.907 176.600 0.068 0.000 0.989 75 E CA 0.986 57.423 56.400 0.062 0.000 0.800 75 E CB -0.305 29.432 29.700 0.062 0.000 0.746 75 E HN 0.498 nan 8.360 nan 0.000 0.452 76 I N 1.082 121.683 120.570 0.053 0.000 2.142 76 I HA -0.309 3.861 4.170 0.000 0.000 0.240 76 I C 2.444 178.603 176.117 0.070 0.000 1.078 76 I CA 1.142 62.469 61.300 0.045 0.000 1.343 76 I CB -0.338 37.669 38.000 0.012 0.000 1.046 76 I HN 0.114 nan 8.210 nan 0.000 0.405 77 L N 0.375 121.654 121.223 0.093 0.000 2.042 77 L HA -0.238 4.102 4.340 0.000 0.000 0.210 77 L C 2.556 179.552 176.870 0.209 0.000 1.076 77 L CA 1.597 56.547 54.840 0.184 0.000 0.749 77 L CB -0.656 41.471 42.059 0.113 0.000 0.893 77 L HN 0.200 nan 8.230 nan 0.000 0.432 78 K N -0.002 120.476 120.400 0.130 0.000 2.097 78 K HA -0.092 4.228 4.320 0.000 0.000 0.205 78 K C 2.131 178.785 176.600 0.090 0.000 1.050 78 K CA 1.130 57.483 56.287 0.110 0.000 0.938 78 K CB -0.350 32.201 32.500 0.085 0.000 0.718 78 K HN 0.391 nan 8.250 nan 0.000 0.442 79 G N 0.908 109.761 108.800 0.089 0.000 2.422 79 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 79 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 79 G C 1.236 176.190 174.900 0.089 0.000 1.140 79 G CA 0.364 45.530 45.100 0.110 0.000 0.775 79 G HN 0.145 nan 8.290 nan 0.000 0.545 80 L N -0.183 120.997 121.223 -0.072 0.000 2.650 80 L HA 0.102 4.442 4.340 0.000 0.000 0.235 80 L C 0.763 177.365 176.870 -0.447 0.000 1.149 80 L CA 0.038 54.612 54.840 -0.443 0.000 0.887 80 L CB 0.021 41.885 42.059 -0.326 0.000 1.021 80 L HN 0.053 nan 8.230 nan 0.000 0.441 81 K N -1.383 118.929 120.400 -0.146 0.000 3.230 81 K HA -0.193 4.127 4.320 0.000 0.000 0.285 81 K C -0.532 175.953 176.600 -0.191 0.000 1.196 81 K CA 0.719 56.938 56.287 -0.113 0.000 0.838 81 K CB -2.522 29.952 32.500 -0.043 0.000 1.262 81 K HN 0.104 nan 8.250 nan 0.000 0.492 82 F N 1.340 121.303 119.950 0.020 0.000 2.396 82 F HA 0.241 4.768 4.527 -0.000 0.000 0.343 82 F C 1.413 177.224 175.800 0.018 0.000 1.104 82 F CA -1.084 56.924 58.000 0.014 0.000 1.161 82 F CB 0.628 39.632 39.000 0.006 0.000 1.146 82 F HN -0.098 nan 8.300 nan 0.000 0.522 83 N N 4.367 123.199 118.700 0.220 0.000 2.482 83 N HA 0.097 4.837 4.740 0.000 0.000 0.242 83 N C 0.771 176.350 175.510 0.114 0.000 1.100 83 N CA 0.139 53.266 53.050 0.128 0.000 0.946 83 N CB 0.324 38.864 38.487 0.089 0.000 1.227 83 N HN 0.703 nan 8.380 nan 0.000 0.508 84 L N 1.748 123.032 121.223 0.101 0.000 2.551 84 L HA -0.117 4.223 4.340 0.000 0.000 0.230 84 L C 1.554 178.450 176.870 0.043 0.000 1.163 84 L CA 0.847 55.726 54.840 0.065 0.000 0.826 84 L CB -0.228 41.868 42.059 0.061 0.000 0.943 84 L HN 0.433 nan 8.230 nan 0.000 0.452 85 T N -1.673 112.909 114.554 0.045 0.000 3.009 85 T HA -0.011 4.339 4.350 0.000 0.000 0.258 85 T C 1.572 176.290 174.700 0.030 0.000 1.063 85 T CA 0.647 62.767 62.100 0.033 0.000 1.139 85 T CB 0.159 69.046 68.868 0.032 0.000 0.890 85 T HN 0.234 nan 8.240 nan 0.000 0.471 86 E N 0.758 120.981 120.200 0.039 0.000 2.452 86 E HA 0.181 4.531 4.350 0.000 0.000 0.197 86 E C 0.721 177.340 176.600 0.030 0.000 1.022 86 E CA 0.294 56.715 56.400 0.034 0.000 0.890 86 E CB 0.630 30.354 29.700 0.041 0.000 0.918 86 E HN 0.277 nan 8.360 nan 0.000 0.496 87 T N 0.159 114.731 114.554 0.029 0.000 2.916 87 T HA 0.386 4.736 4.350 0.000 0.000 0.305 87 T C -1.007 173.678 174.700 -0.025 0.000 1.119 87 T CA -0.584 61.516 62.100 0.000 0.000 1.008 87 T CB 1.418 70.287 68.868 0.002 0.000 1.129 87 T HN 0.041 nan 8.240 nan 0.000 0.480 88 S N 2.234 117.908 115.700 -0.044 0.000 2.638 88 S HA 0.426 4.896 4.470 0.000 0.000 0.298 88 S C 1.135 175.685 174.600 -0.083 0.000 1.111 88 S CA -0.636 57.540 58.200 -0.041 0.000 1.027 88 S CB 1.593 64.786 63.200 -0.011 0.000 1.064 88 S HN 0.925 nan 8.310 nan 0.000 0.525 89 E N 1.209 121.376 120.200 -0.055 0.000 2.187 89 E HA -0.249 4.101 4.350 0.000 0.000 0.199 89 E C 1.924 178.535 176.600 0.019 0.000 1.004 89 E CA 1.497 57.860 56.400 -0.060 0.000 0.813 89 E CB -0.490 29.242 29.700 0.054 0.000 0.736 89 E HN 0.817 nan 8.360 nan 0.000 0.468 90 A N 1.052 123.904 122.820 0.055 0.000 1.873 90 A HA -0.213 4.107 4.320 0.000 0.000 0.215 90 A C 1.937 179.543 177.584 0.037 0.000 1.186 90 A CA 1.621 53.709 52.037 0.085 0.000 0.616 90 A CB -0.483 18.547 19.000 0.049 0.000 0.823 90 A HN 0.350 nan 8.150 nan 0.000 0.442 91 E N -0.197 119.991 120.200 -0.019 0.000 2.051 91 E HA -0.171 4.179 4.350 0.000 0.000 0.192 91 E C 1.907 178.457 176.600 -0.085 0.000 0.991 91 E CA 1.281 57.659 56.400 -0.037 0.000 0.799 91 E CB -0.362 29.310 29.700 -0.047 0.000 0.748 91 E HN 0.690 nan 8.360 nan 0.000 0.449 92 I N 0.659 121.103 120.570 -0.210 0.000 2.118 92 I HA -0.329 3.841 4.170 0.000 0.000 0.241 92 I C 2.192 178.262 176.117 -0.079 0.000 1.070 92 I CA 1.702 62.788 61.300 -0.356 0.000 1.327 92 I CB -0.443 37.114 38.000 -0.737 0.000 1.034 92 I HN 0.182 nan 8.210 nan 0.000 0.405 93 H N -0.244 118.858 119.070 0.054 0.000 2.421 93 H HA -0.139 4.417 4.556 0.000 0.000 0.298 93 H C 2.288 177.588 175.328 -0.047 0.000 1.087 93 H CA 0.850 56.949 56.048 0.085 0.000 1.330 93 H CB 0.071 29.871 29.762 0.064 0.000 1.388 93 H HN 0.288 nan 8.280 nan 0.000 0.526 94 Q N 0.140 119.961 119.800 0.035 0.000 2.079 94 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 94 Q C 2.516 178.458 176.000 -0.097 0.000 0.974 94 Q CA 1.071 56.818 55.803 -0.092 0.000 0.840 94 Q CB -0.173 28.552 28.738 -0.023 0.000 0.898 94 Q HN 0.375 nan 8.270 nan 0.000 0.430 95 S N 0.528 116.221 115.700 -0.010 0.000 2.370 95 S HA -0.106 4.364 4.470 0.000 0.000 0.226 95 S C 1.689 176.208 174.600 -0.134 0.000 1.033 95 S CA 1.031 59.206 58.200 -0.041 0.000 1.011 95 S CB -0.338 62.788 63.200 -0.124 0.000 0.852 95 S HN 0.288 nan 8.310 nan 0.000 0.457 96 F N 1.762 121.664 119.950 -0.081 0.000 2.216 96 F HA -0.090 4.437 4.527 -0.001 0.000 0.300 96 F C 2.651 178.299 175.800 -0.254 0.000 1.085 96 F CA 1.156 59.084 58.000 -0.119 0.000 1.326 96 F CB -0.398 38.545 39.000 -0.096 0.000 1.027 96 F HN 0.253 nan 8.300 nan 0.000 0.497 97 Q N -0.405 119.276 119.800 -0.198 0.000 2.046 97 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 97 Q C 1.975 177.846 176.000 -0.216 0.000 0.975 97 Q CA 1.929 57.547 55.803 -0.308 0.000 0.836 97 Q CB -0.269 28.221 28.738 -0.414 0.000 0.896 97 Q HN 0.505 nan 8.270 nan 0.000 0.428 98 H N 0.216 119.237 119.070 -0.082 0.000 2.353 98 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 98 H C 2.082 177.373 175.328 -0.062 0.000 1.090 98 H CA 1.222 57.230 56.048 -0.067 0.000 1.327 98 H CB 0.039 29.763 29.762 -0.064 0.000 1.383 98 H HN 0.227 nan 8.280 nan 0.000 0.508 99 L N 0.931 122.174 121.223 0.034 0.000 2.012 99 L HA -0.194 4.146 4.340 0.000 0.000 0.210 99 L C 1.912 178.790 176.870 0.013 0.000 1.073 99 L CA 1.698 56.534 54.840 -0.006 0.000 0.748 99 L CB -0.706 41.304 42.059 -0.082 0.000 0.891 99 L HN 0.374 nan 8.230 nan 0.000 0.431 100 L N -0.418 120.808 121.223 0.006 0.000 2.046 100 L HA -0.228 4.112 4.340 0.000 0.000 0.208 100 L C 2.870 179.740 176.870 -0.000 0.000 1.077 100 L CA 1.314 56.156 54.840 0.003 0.000 0.747 100 L CB -0.533 41.507 42.059 -0.033 0.000 0.896 100 L HN 0.304 nan 8.230 nan 0.000 0.432 101 R N -0.515 119.982 120.500 -0.004 0.000 2.081 101 R HA -0.155 4.185 4.340 0.000 0.000 0.235 101 R C 2.251 178.565 176.300 0.023 0.000 1.131 101 R CA 2.035 58.140 56.100 0.009 0.000 0.960 101 R CB -0.205 30.111 30.300 0.026 0.000 0.856 101 R HN 0.282 nan 8.270 nan 0.000 0.436 102 T N 1.486 116.057 114.554 0.030 0.000 2.668 102 T HA -0.092 4.258 4.350 0.000 0.000 0.262 102 T C 1.843 176.559 174.700 0.028 0.000 1.045 102 T CA 1.320 63.435 62.100 0.025 0.000 1.152 102 T CB -0.216 68.664 68.868 0.020 0.000 0.864 102 T HN 0.142 nan 8.240 nan 0.000 0.419 103 L N 1.060 122.301 121.223 0.030 0.000 1.997 103 L HA -0.120 4.220 4.340 0.000 0.000 0.216 103 L C 1.219 178.119 176.870 0.050 0.000 1.074 103 L CA 0.908 55.773 54.840 0.042 0.000 0.763 103 L CB -0.796 41.290 42.059 0.046 0.000 0.890 103 L HN 0.262 nan 8.230 nan 0.000 0.434 104 N N 2.178 120.903 118.700 0.043 0.000 2.383 104 N HA -0.078 4.662 4.740 0.000 0.000 0.295 104 N C -0.136 175.400 175.510 0.044 0.000 1.281 104 N CA 0.722 53.801 53.050 0.047 0.000 1.048 104 N CB -0.034 38.475 38.487 0.036 0.000 1.455 104 N HN 0.362 nan 8.380 nan 0.000 0.488 105 Q N 1.359 121.190 119.800 0.051 0.000 2.878 105 Q HA 0.153 4.493 4.340 0.000 0.000 0.232 105 Q C -1.501 174.523 176.000 0.040 0.000 0.893 105 Q CA -0.371 55.456 55.803 0.040 0.000 0.742 105 Q CB 0.559 29.317 28.738 0.034 0.000 1.354 105 Q HN 0.121 nan 8.270 nan 0.000 0.466 106 S N 1.730 117.456 115.700 0.042 0.000 2.475 106 S HA 0.349 4.819 4.470 0.000 0.000 0.249 106 S C 0.132 174.745 174.600 0.022 0.000 1.298 106 S CA 0.089 58.313 58.200 0.040 0.000 1.125 106 S CB 0.905 64.147 63.200 0.070 0.000 1.054 106 S HN 0.772 nan 8.310 nan 0.000 0.484 107 S N 0.570 116.276 115.700 0.009 0.000 5.436 107 S HA 0.084 4.554 4.470 0.000 0.000 0.141 107 S C -0.383 174.216 174.600 -0.001 0.000 1.082 107 S CA -0.453 57.751 58.200 0.006 0.000 1.393 107 S CB -0.136 63.071 63.200 0.010 0.000 2.010 107 S HN 0.435 nan 8.310 nan 0.000 0.610 108 D N 3.390 123.790 120.400 0.001 0.000 2.685 108 D HA 0.159 4.799 4.640 0.000 0.000 0.230 108 D C 0.207 176.502 176.300 -0.009 0.000 1.098 108 D CA 0.751 54.752 54.000 0.002 0.000 1.246 108 D CB -0.460 40.346 40.800 0.009 0.000 1.136 108 D HN 0.594 nan 8.370 nan 0.000 0.472 109 E N -1.090 119.101 120.200 -0.015 0.000 3.904 109 E HA -0.278 4.072 4.350 0.000 0.000 0.316 109 E C 0.371 176.923 176.600 -0.080 0.000 0.643 109 E CA 0.734 57.117 56.400 -0.028 0.000 1.129 109 E CB -0.654 29.041 29.700 -0.008 0.000 1.635 109 E HN 0.423 nan 8.360 nan 0.000 0.424 110 L N 1.471 122.639 121.223 -0.092 0.000 2.305 110 L HA 0.299 4.639 4.340 0.000 0.000 0.284 110 L C -0.631 176.153 176.870 -0.144 0.000 1.013 110 L CA -0.452 54.276 54.840 -0.186 0.000 0.819 110 L CB 1.071 43.045 42.059 -0.142 0.000 1.227 110 L HN -0.067 nan 8.230 nan 0.000 0.417 111 Q N 5.435 125.113 119.800 -0.203 0.000 2.347 111 Q HA 0.528 4.868 4.340 0.000 0.000 0.262 111 Q C -1.453 174.514 176.000 -0.055 0.000 0.980 111 Q CA -0.602 55.168 55.803 -0.055 0.000 0.867 111 Q CB 2.518 31.296 28.738 0.066 0.000 1.242 111 Q HN 0.448 nan 8.270 nan 0.000 0.453 112 L N 2.442 123.702 121.223 0.061 0.000 2.441 112 L HA 0.573 4.913 4.340 0.000 0.000 0.270 112 L C -1.247 175.722 176.870 0.165 0.000 0.973 112 L CA -0.052 54.871 54.840 0.138 0.000 0.842 112 L CB 2.052 44.201 42.059 0.150 0.000 1.239 112 L HN 0.666 nan 8.230 nan 0.000 0.406 113 S N 4.667 120.505 115.700 0.231 0.000 2.569 113 S HA 0.891 5.361 4.470 0.000 0.000 0.280 113 S C -0.800 173.888 174.600 0.147 0.000 1.111 113 S CA -0.790 57.525 58.200 0.192 0.000 0.887 113 S CB 1.956 65.299 63.200 0.238 0.000 1.095 113 S HN 0.794 nan 8.310 nan 0.000 0.476 114 M N 1.803 121.398 119.600 -0.008 0.000 2.371 114 M HA 0.655 5.135 4.480 0.000 0.000 0.287 114 M C -1.201 174.884 176.300 -0.359 0.000 1.149 114 M CA -0.122 55.061 55.300 -0.194 0.000 0.929 114 M CB 1.970 34.547 32.600 -0.038 0.000 1.683 114 M HN 1.114 nan 8.290 nan 0.000 0.470 115 G N 2.671 110.985 108.800 -0.810 0.000 2.612 115 G HA2 0.611 4.571 3.960 0.000 0.000 0.298 115 G HA3 0.611 4.571 3.960 0.000 0.000 0.298 115 G C -1.882 172.949 174.900 -0.116 0.000 1.336 115 G CA -0.557 44.287 45.100 -0.426 0.000 0.953 115 G HN 0.682 nan 8.290 nan 0.000 0.482 116 N N -0.446 118.321 118.700 0.113 0.000 2.269 116 N HA 0.780 5.520 4.740 0.000 0.000 0.304 116 N C -0.719 174.957 175.510 0.277 0.000 1.072 116 N CA -0.247 52.928 53.050 0.208 0.000 0.802 116 N CB 2.357 40.851 38.487 0.011 0.000 1.348 116 N HN 0.876 nan 8.380 nan 0.000 0.484 117 A N 1.288 124.324 122.820 0.360 0.000 2.594 117 A HA 0.731 5.051 4.320 0.000 0.000 0.295 117 A C -1.064 176.671 177.584 0.252 0.000 1.071 117 A CA -0.732 51.406 52.037 0.168 0.000 0.685 117 A CB 1.313 20.207 19.000 -0.176 0.000 1.285 117 A HN 0.662 nan 8.150 nan 0.000 0.405 118 M N 0.426 120.058 119.600 0.054 0.000 2.197 118 M HA 0.792 5.272 4.480 0.000 0.000 0.301 118 M C -2.074 174.213 176.300 -0.021 0.000 0.987 118 M CA -0.191 55.190 55.300 0.134 0.000 0.921 118 M CB 1.179 33.873 32.600 0.157 0.000 1.569 118 M HN 0.346 nan 8.290 nan 0.000 0.431 119 F N 3.286 123.355 119.950 0.198 0.000 2.334 119 F HA 0.599 5.126 4.527 -0.000 0.000 0.367 119 F C -0.330 175.628 175.800 0.264 0.000 1.115 119 F CA -0.725 57.395 58.000 0.199 0.000 1.116 119 F CB 1.406 40.499 39.000 0.155 0.000 1.230 119 F HN 0.368 nan 8.300 nan 0.000 0.484 120 V N 3.201 123.275 119.914 0.266 0.000 2.547 120 V HA 0.313 4.433 4.120 0.000 0.000 0.299 120 V C 0.185 176.410 176.094 0.219 0.000 1.040 120 V CA -1.553 60.916 62.300 0.281 0.000 0.913 120 V CB 1.811 33.725 31.823 0.152 0.000 0.992 120 V HN 0.588 nan 8.190 nan 0.000 0.449 121 K N 2.680 123.286 120.400 0.343 0.000 2.489 121 K HA 0.064 4.384 4.320 0.000 0.000 0.278 121 K C 0.201 176.862 176.600 0.102 0.000 1.000 121 K CA -0.031 56.403 56.287 0.244 0.000 1.012 121 K CB 0.392 33.089 32.500 0.330 0.000 0.903 121 K HN 0.730 nan 8.250 nan 0.000 0.485 122 E N 3.376 123.604 120.200 0.047 0.000 2.465 122 E HA -0.143 4.207 4.350 0.000 0.000 0.260 122 E C -0.192 176.432 176.600 0.039 0.000 0.980 122 E CA 0.623 57.040 56.400 0.030 0.000 0.927 122 E CB 0.344 30.052 29.700 0.013 0.000 0.934 122 E HN 0.595 nan 8.360 nan 0.000 0.459 123 Q N -0.579 119.240 119.800 0.031 0.000 2.385 123 Q HA -0.224 4.116 4.340 0.000 0.000 0.215 123 Q C -0.428 175.590 176.000 0.031 0.000 0.671 123 Q CA 0.258 56.077 55.803 0.027 0.000 1.335 123 Q CB -1.190 27.562 28.738 0.024 0.000 1.425 123 Q HN 0.435 nan 8.270 nan 0.000 0.781 124 L N 1.277 122.525 121.223 0.042 0.000 2.319 124 L HA 0.331 4.671 4.340 0.000 0.000 0.280 124 L C -0.182 176.705 176.870 0.028 0.000 1.099 124 L CA 0.568 55.431 54.840 0.037 0.000 0.828 124 L CB 1.552 43.643 42.059 0.054 0.000 1.150 124 L HN 0.013 nan 8.230 nan 0.000 0.442 125 S N 6.390 122.100 115.700 0.017 0.000 2.474 125 S HA 0.528 4.998 4.470 0.000 0.000 0.276 125 S C -0.209 174.399 174.600 0.014 0.000 1.227 125 S CA -0.426 57.783 58.200 0.016 0.000 1.050 125 S CB 0.165 63.371 63.200 0.010 0.000 0.939 125 S HN 0.520 nan 8.310 nan 0.000 0.490 126 L N 3.485 124.729 121.223 0.034 0.000 2.334 126 L HA 0.508 4.848 4.340 0.000 0.000 0.276 126 L C -0.129 176.783 176.870 0.071 0.000 1.014 126 L CA -0.941 53.932 54.840 0.056 0.000 0.815 126 L CB 1.045 43.184 42.059 0.135 0.000 1.268 126 L HN 0.411 nan 8.230 nan 0.000 0.428 127 L N 2.152 123.420 121.223 0.076 0.000 2.485 127 L HA -0.012 4.328 4.340 0.000 0.000 0.275 127 L C 1.049 177.985 176.870 0.110 0.000 1.207 127 L CA -0.181 54.708 54.840 0.081 0.000 0.855 127 L CB 0.461 42.567 42.059 0.078 0.000 1.114 127 L HN 0.682 nan 8.230 nan 0.000 0.485 128 D N 1.615 122.054 120.400 0.065 0.000 2.117 128 D HA -0.174 4.466 4.640 0.000 0.000 0.197 128 D C 1.983 178.308 176.300 0.041 0.000 0.987 128 D CA 1.233 55.258 54.000 0.042 0.000 0.829 128 D CB 0.033 40.845 40.800 0.020 0.000 0.961 128 D HN 0.487 nan 8.370 nan 0.000 0.460 129 R N -0.219 120.316 120.500 0.057 0.000 2.091 129 R HA -0.180 4.160 4.340 0.000 0.000 0.238 129 R C 2.311 178.649 176.300 0.063 0.000 1.136 129 R CA 0.994 57.124 56.100 0.049 0.000 0.959 129 R CB -0.458 29.878 30.300 0.061 0.000 0.856 129 R HN 0.132 nan 8.270 nan 0.000 0.437 130 F N 1.296 121.235 119.950 -0.018 0.000 2.075 130 F HA -0.186 4.341 4.527 0.000 0.000 0.297 130 F C 2.120 177.924 175.800 0.006 0.000 1.113 130 F CA 2.216 60.206 58.000 -0.016 0.000 1.218 130 F CB -0.806 38.176 39.000 -0.030 0.000 0.984 130 F HN -0.050 nan 8.300 nan 0.000 0.472 131 T N 0.343 114.824 114.554 -0.123 0.000 2.699 131 T HA -0.225 4.125 4.350 0.000 0.000 0.268 131 T C 1.775 176.352 174.700 -0.206 0.000 1.036 131 T CA 1.940 63.919 62.100 -0.201 0.000 1.147 131 T CB -0.383 68.459 68.868 -0.044 0.000 0.862 131 T HN 0.421 nan 8.240 nan 0.000 0.446 132 E N 0.753 120.874 120.200 -0.132 0.000 2.028 132 E HA -0.134 4.216 4.350 0.000 0.000 0.191 132 E C 2.159 178.672 176.600 -0.144 0.000 0.988 132 E CA 1.210 57.541 56.400 -0.115 0.000 0.799 132 E CB -0.168 29.490 29.700 -0.070 0.000 0.755 132 E HN 0.393 nan 8.360 nan 0.000 0.447 133 D N 0.608 120.917 120.400 -0.152 0.000 2.123 133 D HA -0.162 4.478 4.640 0.000 0.000 0.196 133 D C 1.816 178.010 176.300 -0.175 0.000 0.992 133 D CA 1.398 55.308 54.000 -0.151 0.000 0.833 133 D CB -0.273 40.449 40.800 -0.130 0.000 0.954 133 D HN 0.187 nan 8.370 nan 0.000 0.455 134 A N 0.700 123.344 122.820 -0.293 0.000 1.902 134 A HA -0.217 4.103 4.320 0.000 0.000 0.217 134 A C 2.023 179.457 177.584 -0.250 0.000 1.181 134 A CA 1.496 53.351 52.037 -0.303 0.000 0.623 134 A CB -0.324 18.414 19.000 -0.437 0.000 0.818 134 A HN 0.141 nan 8.150 nan 0.000 0.443 135 K N -0.559 119.712 120.400 -0.214 0.000 2.062 135 K HA -0.145 4.175 4.320 0.000 0.000 0.205 135 K C 2.338 178.842 176.600 -0.159 0.000 1.051 135 K CA 1.542 57.724 56.287 -0.175 0.000 0.941 135 K CB -0.187 32.225 32.500 -0.147 0.000 0.719 135 K HN 0.699 nan 8.250 nan 0.000 0.440 136 R N 0.648 121.056 120.500 -0.153 0.000 2.127 136 R HA 0.024 4.364 4.340 0.000 0.000 0.217 136 R C 1.997 178.178 176.300 -0.199 0.000 1.074 136 R CA 0.820 56.831 56.100 -0.149 0.000 0.991 136 R CB -0.335 29.892 30.300 -0.122 0.000 0.895 136 R HN 0.073 nan 8.270 nan 0.000 0.450 137 L N -0.733 120.348 121.223 -0.237 0.000 2.253 137 L HA 0.116 4.456 4.340 0.000 0.000 0.205 137 L C 1.106 177.566 176.870 -0.684 0.000 1.078 137 L CA 0.714 55.316 54.840 -0.397 0.000 0.805 137 L CB 0.139 41.993 42.059 -0.341 0.000 0.963 137 L HN 0.112 nan 8.230 nan 0.000 0.459 138 Y N -0.624 119.499 120.300 -0.295 0.000 2.481 138 Y HA 0.322 4.873 4.550 0.000 0.000 0.247 138 Y C 1.617 177.317 175.900 -0.333 0.000 1.151 138 Y CA 0.037 57.906 58.100 -0.385 0.000 1.238 138 Y CB 0.474 38.451 38.460 -0.805 0.000 1.179 138 Y HN 0.146 nan 8.280 nan 0.000 0.524 139 G N 1.102 109.789 108.800 -0.190 0.000 2.321 139 G HA2 -0.336 3.624 3.960 0.000 0.000 0.287 139 G HA3 -0.336 3.624 3.960 0.000 0.000 0.287 139 G C 0.343 175.168 174.900 -0.125 0.000 1.018 139 G CA 0.724 45.744 45.100 -0.134 0.000 0.855 139 G HN 0.348 nan 8.290 nan 0.000 0.507 140 S N -0.312 115.266 115.700 -0.202 0.000 2.528 140 S HA 0.448 4.918 4.470 0.000 0.000 0.277 140 S C 0.727 175.235 174.600 -0.154 0.000 1.297 140 S CA -0.218 57.877 58.200 -0.176 0.000 1.052 140 S CB 0.573 63.602 63.200 -0.286 0.000 0.917 140 S HN 0.475 nan 8.310 nan 0.000 0.492 141 E N 1.938 122.045 120.200 -0.155 0.000 2.314 141 E HA 0.619 4.969 4.350 0.000 0.000 0.262 141 E C -0.548 175.722 176.600 -0.550 0.000 1.093 141 E CA -0.745 55.430 56.400 -0.375 0.000 0.908 141 E CB 1.136 30.605 29.700 -0.387 0.000 1.091 141 E HN 0.634 nan 8.360 nan 0.000 0.425 142 A N 1.944 124.294 122.820 -0.782 0.000 2.343 142 A HA 0.617 4.937 4.320 0.000 0.000 0.308 142 A C -1.505 175.553 177.584 -0.877 0.000 1.092 142 A CA -0.596 51.076 52.037 -0.608 0.000 0.751 142 A CB 0.389 19.214 19.000 -0.292 0.000 1.203 142 A HN 0.445 nan 8.150 nan 0.000 0.452 143 F N 1.477 121.227 119.950 -0.334 0.000 2.518 143 F HA 0.612 5.139 4.527 -0.000 0.000 0.323 143 F C 0.688 176.394 175.800 -0.156 0.000 1.129 143 F CA -0.613 57.214 58.000 -0.288 0.000 0.920 143 F CB 2.224 40.930 39.000 -0.490 0.000 1.160 143 F HN 0.700 nan 8.300 nan 0.000 0.440 144 A N 2.525 125.384 122.820 0.064 0.000 2.396 144 A HA 0.606 4.926 4.320 0.000 0.000 0.279 144 A C -0.102 177.480 177.584 -0.003 0.000 1.165 144 A CA -0.086 51.967 52.037 0.026 0.000 0.824 144 A CB -0.285 18.724 19.000 0.014 0.000 1.100 144 A HN 0.709 nan 8.150 nan 0.000 0.516 145 T N 1.687 116.176 114.554 -0.108 0.000 2.856 145 T HA 0.380 4.730 4.350 0.000 0.000 0.283 145 T C -0.699 173.792 174.700 -0.348 0.000 1.008 145 T CA -0.369 61.553 62.100 -0.298 0.000 0.997 145 T CB 1.526 70.000 68.868 -0.656 0.000 0.992 145 T HN 0.602 nan 8.240 nan 0.000 0.454 146 D N 1.411 121.664 120.400 -0.245 0.000 2.522 146 D HA 0.248 4.888 4.640 0.000 0.000 0.218 146 D C 0.282 176.522 176.300 -0.099 0.000 1.149 146 D CA -0.809 53.121 54.000 -0.116 0.000 0.981 146 D CB -0.353 40.418 40.800 -0.048 0.000 1.041 146 D HN 0.337 nan 8.370 nan 0.000 0.518 147 F N 1.105 121.077 119.950 0.036 0.000 2.449 147 F HA -0.111 4.416 4.527 0.001 0.000 0.299 147 F C 2.180 177.988 175.800 0.014 0.000 1.092 147 F CA 0.852 58.866 58.000 0.024 0.000 1.446 147 F CB -0.246 38.768 39.000 0.024 0.000 1.084 147 F HN 0.453 nan 8.300 nan 0.000 0.567 148 Q N -0.906 118.990 119.800 0.160 0.000 2.172 148 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 148 Q C 0.595 176.637 176.000 0.071 0.000 0.964 148 Q CA 0.957 56.820 55.803 0.099 0.000 0.855 148 Q CB -0.038 28.740 28.738 0.067 0.000 0.918 148 Q HN 0.110 nan 8.270 nan 0.000 0.444 149 D N -0.090 120.343 120.400 0.055 0.000 2.564 149 D HA 0.048 4.688 4.640 0.000 0.000 0.226 149 D C 0.676 177.003 176.300 0.045 0.000 1.149 149 D CA -0.101 53.920 54.000 0.035 0.000 0.994 149 D CB 0.366 41.173 40.800 0.012 0.000 1.029 149 D HN 0.100 nan 8.370 nan 0.000 0.517 150 S N 1.553 117.292 115.700 0.065 0.000 2.381 150 S HA -0.324 4.146 4.470 0.000 0.000 0.230 150 S C 2.112 176.739 174.600 0.046 0.000 1.052 150 S CA 1.169 59.415 58.200 0.077 0.000 1.068 150 S CB -0.400 62.837 63.200 0.063 0.000 0.918 150 S HN 0.398 nan 8.310 nan 0.000 0.448 151 A N 2.033 124.869 122.820 0.026 0.000 1.933 151 A HA 0.277 4.597 4.320 0.000 0.000 0.218 151 A C 2.514 180.098 177.584 -0.000 0.000 1.175 151 A CA 1.869 53.913 52.037 0.011 0.000 0.628 151 A CB -1.351 17.653 19.000 0.007 0.000 0.814 151 A HN 0.881 nan 8.150 nan 0.000 0.444 152 A N -0.313 122.505 122.820 -0.003 0.000 1.897 152 A HA 0.290 4.610 4.320 0.000 0.000 0.215 152 A C 2.495 180.056 177.584 -0.038 0.000 1.181 152 A CA 1.704 53.729 52.037 -0.020 0.000 0.620 152 A CB -0.970 18.018 19.000 -0.021 0.000 0.821 152 A HN 0.983 nan 8.150 nan 0.000 0.443 153 A N 0.007 122.806 122.820 -0.036 0.000 1.902 153 A HA -0.177 4.143 4.320 0.000 0.000 0.217 153 A C 2.115 179.664 177.584 -0.059 0.000 1.181 153 A CA 1.890 53.884 52.037 -0.072 0.000 0.623 153 A CB -0.470 18.530 19.000 0.001 0.000 0.818 153 A HN 0.519 nan 8.150 nan 0.000 0.443 154 K N -0.499 119.893 120.400 -0.014 0.000 1.991 154 K HA -0.211 4.109 4.320 0.000 0.000 0.212 154 K C 2.269 178.831 176.600 -0.064 0.000 1.049 154 K CA 1.929 58.198 56.287 -0.029 0.000 0.932 154 K CB -0.215 32.281 32.500 -0.006 0.000 0.717 154 K HN 0.465 nan 8.250 nan 0.000 0.441 155 K N 1.195 121.566 120.400 -0.048 0.000 2.063 155 K HA -0.145 4.175 4.320 0.000 0.000 0.208 155 K C 2.160 178.721 176.600 -0.065 0.000 1.048 155 K CA 1.056 57.315 56.287 -0.048 0.000 0.928 155 K CB -0.123 32.357 32.500 -0.033 0.000 0.713 155 K HN 0.112 nan 8.250 nan 0.000 0.442 156 L N 1.011 122.184 121.223 -0.083 0.000 1.989 156 L HA -0.226 4.114 4.340 0.000 0.000 0.211 156 L C 2.228 179.006 176.870 -0.152 0.000 1.071 156 L CA 1.689 56.480 54.840 -0.082 0.000 0.749 156 L CB -0.304 41.717 42.059 -0.063 0.000 0.890 156 L HN 0.322 nan 8.230 nan 0.000 0.431 157 I N -0.091 120.254 120.570 -0.375 0.000 2.179 157 I HA -0.324 3.846 4.170 0.000 0.000 0.242 157 I C 2.190 178.207 176.117 -0.166 0.000 1.088 157 I CA 1.178 62.115 61.300 -0.605 0.000 1.357 157 I CB -0.571 37.024 38.000 -0.676 0.000 1.051 157 I HN 0.369 nan 8.210 nan 0.000 0.409 158 N N 0.861 119.497 118.700 -0.107 0.000 2.120 158 N HA -0.177 4.563 4.740 0.000 0.000 0.188 158 N C 1.482 176.975 175.510 -0.028 0.000 1.024 158 N CA 1.371 54.395 53.050 -0.043 0.000 0.852 158 N CB -0.412 38.052 38.487 -0.039 0.000 1.003 158 N HN 0.316 nan 8.380 nan 0.000 0.424 159 D N -0.298 120.086 120.400 -0.027 0.000 2.144 159 D HA -0.139 4.501 4.640 0.000 0.000 0.200 159 D C 1.815 178.105 176.300 -0.017 0.000 0.978 159 D CA 0.558 54.541 54.000 -0.029 0.000 0.833 159 D CB -0.330 40.455 40.800 -0.025 0.000 0.961 159 D HN 0.324 nan 8.370 nan 0.000 0.470 160 Y N 1.470 121.723 120.300 -0.078 0.000 2.128 160 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 160 Y C 2.146 177.988 175.900 -0.096 0.000 1.154 160 Y CA 1.345 59.424 58.100 -0.035 0.000 1.149 160 Y CB -0.370 38.173 38.460 0.138 0.000 0.976 160 Y HN -0.199 nan 8.280 nan 0.000 0.505 161 V N 1.023 120.920 119.914 -0.027 0.000 2.358 161 V HA -0.287 3.833 4.120 0.000 0.000 0.246 161 V C 2.447 178.371 176.094 -0.283 0.000 1.047 161 V CA 2.261 64.457 62.300 -0.172 0.000 1.035 161 V CB -0.736 31.115 31.823 0.046 0.000 0.658 161 V HN 0.361 nan 8.190 nan 0.000 0.452 162 K N 0.526 120.820 120.400 -0.176 0.000 2.032 162 K HA -0.278 4.042 4.320 0.000 0.000 0.209 162 K C 2.060 178.514 176.600 -0.243 0.000 1.048 162 K CA 2.241 58.432 56.287 -0.161 0.000 0.927 162 K CB -0.262 32.176 32.500 -0.103 0.000 0.712 162 K HN 0.499 nan 8.250 nan 0.000 0.441 163 N N -0.452 118.083 118.700 -0.275 0.000 2.043 163 N HA -0.126 4.614 4.740 0.000 0.000 0.193 163 N C 1.825 177.066 175.510 -0.448 0.000 1.037 163 N CA 1.963 54.832 53.050 -0.301 0.000 0.851 163 N CB -0.461 37.874 38.487 -0.253 0.000 1.027 163 N HN 0.298 nan 8.380 nan 0.000 0.422 164 G N -1.332 107.025 108.800 -0.738 0.000 2.422 164 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 164 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 164 G C 1.147 175.581 174.900 -0.776 0.000 1.146 164 G CA 1.485 45.888 45.100 -1.162 0.000 0.769 164 G HN 0.540 nan 8.290 nan 0.000 0.547 165 T N -2.377 111.860 114.554 -0.529 0.000 3.273 165 T HA 0.384 4.734 4.350 0.000 0.000 0.254 165 T C 0.979 175.486 174.700 -0.321 0.000 1.002 165 T CA -0.400 61.591 62.100 -0.181 0.000 0.913 165 T CB 0.085 68.978 68.868 0.042 0.000 1.056 165 T HN 0.165 nan 8.240 nan 0.000 0.576 166 R N 0.481 120.667 120.500 -0.523 0.000 3.610 166 R HA -0.181 4.159 4.340 0.000 0.000 0.274 166 R C 1.467 177.636 176.300 -0.219 0.000 1.123 166 R CA 1.070 56.895 56.100 -0.458 0.000 0.747 166 R CB -2.230 27.613 30.300 -0.761 0.000 1.149 166 R HN 1.063 nan 8.270 nan 0.000 0.471 167 G N -2.259 106.446 108.800 -0.159 0.000 2.194 167 G HA2 -0.343 3.617 3.960 0.000 0.000 0.236 167 G HA3 -0.343 3.617 3.960 0.000 0.000 0.236 167 G C 0.979 175.864 174.900 -0.026 0.000 0.987 167 G CA 0.250 45.299 45.100 -0.084 0.000 0.635 167 G HN 0.227 nan 8.290 nan 0.000 0.520 168 K N 0.121 120.534 120.400 0.021 0.000 2.007 168 K HA 0.177 4.497 4.320 0.000 0.000 0.206 168 K C 1.369 177.995 176.600 0.043 0.000 1.047 168 K CA 0.923 57.252 56.287 0.070 0.000 0.937 168 K CB -0.118 32.482 32.500 0.167 0.000 0.718 168 K HN 0.463 nan 8.250 nan 0.000 0.438 169 I N 2.256 122.845 120.570 0.032 0.000 2.297 169 I HA 0.074 4.245 4.170 0.000 0.000 0.291 169 I C 0.822 176.934 176.117 -0.008 0.000 1.033 169 I CA 0.273 61.585 61.300 0.020 0.000 1.253 169 I CB 0.991 39.013 38.000 0.036 0.000 1.396 169 I HN 0.010 nan 8.210 nan 0.000 0.476 170 T N 3.135 117.685 114.554 -0.006 0.000 3.000 170 T HA 0.016 4.366 4.350 0.000 0.000 0.248 170 T C 0.614 175.307 174.700 -0.012 0.000 1.034 170 T CA 0.382 62.472 62.100 -0.017 0.000 1.060 170 T CB 0.215 69.074 68.868 -0.016 0.000 0.983 170 T HN 0.671 nan 8.240 nan 0.000 0.482 171 D N 1.389 121.787 120.400 -0.003 0.000 2.963 171 D HA 0.160 4.800 4.640 0.000 0.000 0.361 171 D C 1.252 177.557 176.300 0.009 0.000 1.317 171 D CA -0.412 53.587 54.000 -0.001 0.000 0.832 171 D CB -0.186 40.613 40.800 -0.002 0.000 1.135 171 D HN 0.072 nan 8.370 nan 0.000 0.476 172 L N 0.158 121.391 121.223 0.018 0.000 2.012 172 L HA 0.001 4.341 4.340 0.000 0.000 0.210 172 L C 0.332 177.223 176.870 0.036 0.000 1.073 172 L CA 1.625 56.487 54.840 0.038 0.000 0.748 172 L CB -0.114 41.983 42.059 0.063 0.000 0.891 172 L HN 0.188 nan 8.230 nan 0.000 0.431 173 I N 0.545 121.126 120.570 0.017 0.000 2.307 173 I HA 0.121 4.291 4.170 0.000 0.000 0.289 173 I C 1.040 177.162 176.117 0.008 0.000 1.021 173 I CA 0.089 61.397 61.300 0.013 0.000 1.224 173 I CB 0.988 38.984 38.000 -0.006 0.000 1.376 173 I HN 0.245 nan 8.210 nan 0.000 0.470 174 K N 3.512 123.920 120.400 0.014 0.000 2.242 174 K HA 0.053 4.373 4.320 0.000 0.000 0.200 174 K C 0.117 176.723 176.600 0.010 0.000 1.050 174 K CA 0.622 56.915 56.287 0.010 0.000 0.981 174 K CB 0.407 32.914 32.500 0.011 0.000 0.795 174 K HN 0.742 nan 8.250 nan 0.000 0.477 175 D N -0.591 119.817 120.400 0.013 0.000 2.609 175 D HA 0.297 4.937 4.640 0.000 0.000 0.239 175 D C -0.983 175.323 176.300 0.011 0.000 1.229 175 D CA -0.619 53.388 54.000 0.012 0.000 0.808 175 D CB 1.604 42.410 40.800 0.010 0.000 1.448 175 D HN -0.132 nan 8.370 nan 0.000 0.433 176 L N 0.475 121.705 121.223 0.011 0.000 2.445 176 L HA 0.321 4.661 4.340 0.000 0.000 0.262 176 L C -0.965 175.897 176.870 -0.013 0.000 0.974 176 L CA -0.895 53.943 54.840 -0.005 0.000 0.822 176 L CB 2.338 44.411 42.059 0.024 0.000 1.339 176 L HN 0.339 nan 8.230 nan 0.000 0.409 177 D N -0.135 120.239 120.400 -0.044 0.000 2.372 177 D HA 0.094 4.734 4.640 0.000 0.000 0.243 177 D C 0.829 177.105 176.300 -0.039 0.000 1.121 177 D CA 0.029 54.005 54.000 -0.039 0.000 0.898 177 D CB 1.067 41.835 40.800 -0.054 0.000 1.202 177 D HN 0.570 nan 8.370 nan 0.000 0.428 178 S N 0.840 116.534 115.700 -0.011 0.000 2.607 178 S HA -0.149 4.321 4.470 0.000 0.000 0.224 178 S C 1.290 175.887 174.600 -0.005 0.000 0.969 178 S CA 0.232 58.440 58.200 0.013 0.000 0.927 178 S CB -0.011 63.203 63.200 0.023 0.000 0.772 178 S HN 0.525 nan 8.310 nan 0.000 0.533 179 Q N 1.299 121.073 119.800 -0.043 0.000 2.220 179 Q HA 0.193 4.533 4.340 0.000 0.000 0.205 179 Q C -0.634 175.292 176.000 -0.123 0.000 0.865 179 Q CA -0.086 55.684 55.803 -0.056 0.000 0.960 179 Q CB 0.210 28.921 28.738 -0.045 0.000 1.097 179 Q HN 0.385 nan 8.270 nan 0.000 0.493 180 T N 1.354 115.779 114.554 -0.215 0.000 2.834 180 T HA 0.054 4.404 4.350 0.000 0.000 0.298 180 T C 0.919 175.312 174.700 -0.512 0.000 0.966 180 T CA 0.024 61.853 62.100 -0.452 0.000 1.141 180 T CB 0.805 69.210 68.868 -0.771 0.000 0.905 180 T HN 0.217 nan 8.240 nan 0.000 0.535 181 M N 2.198 121.576 119.600 -0.369 0.000 2.552 181 M HA 0.326 4.806 4.480 0.000 0.000 0.264 181 M C 0.507 176.770 176.300 -0.061 0.000 1.159 181 M CA 1.059 56.270 55.300 -0.149 0.000 1.176 181 M CB -0.317 32.233 32.600 -0.084 0.000 1.327 181 M HN 0.758 nan 8.290 nan 0.000 0.481 182 M N -1.341 118.138 119.600 -0.201 0.000 2.732 182 M HA 0.593 5.073 4.480 0.000 0.000 0.272 182 M C -1.790 174.501 176.300 -0.014 0.000 1.203 182 M CA -0.838 54.505 55.300 0.072 0.000 0.841 182 M CB 2.674 35.342 32.600 0.112 0.000 1.685 182 M HN -0.293 nan 8.290 nan 0.000 0.492 183 V N 2.500 122.543 119.914 0.215 0.000 2.569 183 V HA 0.518 4.638 4.120 0.000 0.000 0.301 183 V C -0.631 175.596 176.094 0.223 0.000 1.044 183 V CA -0.578 61.818 62.300 0.160 0.000 0.874 183 V CB 1.898 33.837 31.823 0.194 0.000 1.002 183 V HN 0.783 nan 8.190 nan 0.000 0.424 184 L N 4.967 126.237 121.223 0.079 0.000 2.312 184 L HA 0.742 5.082 4.340 0.000 0.000 0.281 184 L C -0.601 176.395 176.870 0.209 0.000 1.070 184 L CA -0.654 54.220 54.840 0.055 0.000 0.805 184 L CB 1.749 43.655 42.059 -0.255 0.000 1.174 184 L HN 0.360 nan 8.230 nan 0.000 0.434 185 V N 2.588 122.716 119.914 0.357 0.000 2.789 185 V HA 0.490 4.610 4.120 0.000 0.000 0.311 185 V C -0.559 175.809 176.094 0.456 0.000 1.073 185 V CA -0.752 61.794 62.300 0.408 0.000 0.921 185 V CB 2.258 34.387 31.823 0.511 0.000 1.009 185 V HN 0.825 nan 8.190 nan 0.000 0.426 186 N N 2.557 121.504 118.700 0.412 0.000 2.235 186 N HA 0.539 5.279 4.740 0.000 0.000 0.293 186 N C -1.968 173.778 175.510 0.394 0.000 1.083 186 N CA -0.263 52.997 53.050 0.351 0.000 0.801 186 N CB 2.972 41.633 38.487 0.289 0.000 1.559 186 N HN 0.730 nan 8.380 nan 0.000 0.472 187 Y N 1.190 121.659 120.300 0.283 0.000 2.534 187 Y HA 0.740 5.290 4.550 -0.000 0.000 0.345 187 Y C -1.521 174.507 175.900 0.213 0.000 1.031 187 Y CA -1.042 57.195 58.100 0.228 0.000 1.022 187 Y CB 1.126 39.696 38.460 0.182 0.000 1.292 187 Y HN 0.302 nan 8.280 nan 0.000 0.459 188 I N 4.342 125.141 120.570 0.381 0.000 2.533 188 I HA 0.428 4.598 4.170 0.000 0.000 0.290 188 I C -1.630 174.729 176.117 0.404 0.000 1.056 188 I CA -0.743 60.732 61.300 0.292 0.000 1.057 188 I CB 2.238 40.352 38.000 0.190 0.000 1.240 188 I HN 0.690 nan 8.210 nan 0.000 0.423 189 F N 7.290 127.395 119.950 0.258 0.000 2.520 189 F HA 0.685 5.212 4.527 -0.000 0.000 0.322 189 F C -1.634 174.295 175.800 0.215 0.000 1.103 189 F CA -0.915 57.211 58.000 0.210 0.000 0.926 189 F CB 1.651 40.757 39.000 0.176 0.000 1.154 189 F HN 0.307 nan 8.300 nan 0.000 0.453 190 F N 6.569 126.007 119.950 -0.852 0.000 2.561 190 F HA 0.568 5.096 4.527 0.001 0.000 0.313 190 F C -1.645 173.645 175.800 -0.849 0.000 1.126 190 F CA -0.563 57.064 58.000 -0.622 0.000 0.918 190 F CB 1.417 40.192 39.000 -0.376 0.000 1.199 190 F HN 0.504 nan 8.300 nan 0.000 0.444 191 K N 5.136 124.836 120.400 -1.167 0.000 2.581 191 K HA 0.809 5.129 4.320 0.000 0.000 0.249 191 K C -2.013 173.993 176.600 -0.991 0.000 0.966 191 K CA -0.549 55.224 56.287 -0.856 0.000 0.811 191 K CB 1.676 33.981 32.500 -0.325 0.000 1.223 191 K HN 0.852 nan 8.250 nan 0.000 0.438 192 A N 3.515 125.718 122.820 -1.028 0.000 2.566 192 A HA 0.674 4.994 4.320 0.000 0.000 0.292 192 A C -1.544 175.738 177.584 -0.505 0.000 1.112 192 A CA -0.913 50.630 52.037 -0.824 0.000 0.707 192 A CB 1.455 19.730 19.000 -1.208 0.000 1.302 192 A HN 0.638 nan 8.150 nan 0.000 0.409 193 K N 0.349 120.612 120.400 -0.228 0.000 2.207 193 K HA 0.383 4.703 4.320 0.000 0.000 0.255 193 K C -1.370 175.289 176.600 0.098 0.000 0.941 193 K CA -0.243 55.990 56.287 -0.090 0.000 0.825 193 K CB 1.655 34.162 32.500 0.012 0.000 1.119 193 K HN 0.679 nan 8.250 nan 0.000 0.430 194 W N 1.631 123.050 121.300 0.199 0.000 2.158 194 W HA -0.012 4.648 4.660 -0.000 0.000 0.339 194 W C 1.616 178.168 176.519 0.055 0.000 1.294 194 W CA 0.047 57.460 57.345 0.114 0.000 1.231 194 W CB 0.377 29.857 29.460 0.034 0.000 1.143 194 W HN 0.782 nan 8.180 nan 0.000 0.571 195 E N 1.768 122.146 120.200 0.297 0.000 2.150 195 E HA -0.125 4.225 4.350 0.000 0.000 0.193 195 E C 0.460 177.123 176.600 0.104 0.000 0.985 195 E CA 0.930 57.428 56.400 0.163 0.000 0.814 195 E CB 0.050 29.826 29.700 0.127 0.000 0.752 195 E HN 0.399 nan 8.360 nan 0.000 0.466 196 M N 1.774 121.409 119.600 0.058 0.000 2.065 196 M HA 0.348 4.828 4.480 0.000 0.000 0.308 196 M C -2.472 173.723 176.300 -0.176 0.000 0.939 196 M CA -2.164 53.088 55.300 -0.079 0.000 0.890 196 M CB 1.956 34.450 32.600 -0.177 0.000 1.383 196 M HN -0.173 nan 8.290 nan 0.000 0.381 197 P HA 0.149 nan 4.420 nan 0.000 0.270 197 P C -0.967 176.261 177.300 -0.120 0.000 1.223 197 P CA 0.031 63.182 63.100 0.085 0.000 0.785 197 P CB 0.474 32.291 31.700 0.195 0.000 0.923 198 F N 0.168 120.130 119.950 0.019 0.000 2.385 198 F HA 0.210 4.737 4.527 -0.000 0.000 0.336 198 F C 1.203 177.022 175.800 0.031 0.000 1.100 198 F CA -0.077 57.904 58.000 -0.032 0.000 1.116 198 F CB 0.484 39.445 39.000 -0.064 0.000 1.166 198 F HN 0.185 nan 8.300 nan 0.000 0.511 199 D N 4.001 124.515 120.400 0.190 0.000 2.295 199 D HA 0.190 4.830 4.640 0.000 0.000 0.248 199 D C -1.839 174.529 176.300 0.114 0.000 1.154 199 D CA -2.153 51.923 54.000 0.128 0.000 0.857 199 D CB 1.709 42.563 40.800 0.090 0.000 1.117 199 D HN 0.161 nan 8.370 nan 0.000 0.468 200 P HA -0.141 nan 4.420 nan 0.000 0.217 200 P C 0.981 178.273 177.300 -0.013 0.000 1.148 200 P CA 1.175 64.305 63.100 0.050 0.000 0.828 200 P CB 0.254 31.988 31.700 0.056 0.000 0.783 201 Q N -1.044 118.760 119.800 0.007 0.000 2.437 201 Q HA -0.112 4.228 4.340 0.000 0.000 0.210 201 Q C 0.620 176.579 176.000 -0.067 0.000 0.972 201 Q CA 0.818 56.614 55.803 -0.011 0.000 0.903 201 Q CB -0.280 28.481 28.738 0.039 0.000 0.967 201 Q HN 0.356 nan 8.270 nan 0.000 0.486 202 D N -0.082 120.286 120.400 -0.053 0.000 2.363 202 D HA 0.037 4.677 4.640 0.000 0.000 0.214 202 D C -0.255 175.919 176.300 -0.210 0.000 1.093 202 D CA 0.305 54.293 54.000 -0.020 0.000 0.837 202 D CB 0.566 41.449 40.800 0.139 0.000 0.948 202 D HN -0.023 nan 8.370 nan 0.000 0.507 203 T N 0.535 114.883 114.554 -0.344 0.000 2.743 203 T HA 0.344 4.694 4.350 0.000 0.000 0.293 203 T C -0.320 174.090 174.700 -0.484 0.000 0.945 203 T CA -0.128 61.816 62.100 -0.261 0.000 1.030 203 T CB 0.732 69.528 68.868 -0.120 0.000 0.912 203 T HN 0.078 nan 8.240 nan 0.000 0.483 204 H N 0.742 119.862 119.070 0.083 0.000 2.851 204 H HA 0.326 4.882 4.556 -0.000 0.000 0.372 204 H C -0.385 174.978 175.328 0.058 0.000 1.158 204 H CA -1.102 54.988 56.048 0.069 0.000 1.159 204 H CB 1.105 30.912 29.762 0.074 0.000 1.757 204 H HN 0.295 nan 8.280 nan 0.000 0.546 205 Q N 1.468 121.372 119.800 0.174 0.000 2.274 205 Q HA 0.227 4.567 4.340 0.000 0.000 0.280 205 Q C -0.309 175.740 176.000 0.081 0.000 1.047 205 Q CA 0.387 56.253 55.803 0.106 0.000 0.907 205 Q CB 1.471 30.262 28.738 0.087 0.000 1.171 205 Q HN 0.583 nan 8.270 nan 0.000 0.381 206 S N 2.109 117.843 115.700 0.055 0.000 2.656 206 S HA 0.532 5.002 4.470 0.000 0.000 0.273 206 S C -1.078 173.501 174.600 -0.034 0.000 1.168 206 S CA -0.855 57.339 58.200 -0.009 0.000 0.817 206 S CB 1.202 64.396 63.200 -0.010 0.000 1.146 206 S HN 0.562 nan 8.310 nan 0.000 0.475 207 R N 0.931 121.328 120.500 -0.171 0.000 2.438 207 R HA 0.401 4.741 4.340 0.000 0.000 0.287 207 R C -1.187 175.022 176.300 -0.152 0.000 1.077 207 R CA -0.082 55.839 56.100 -0.299 0.000 1.034 207 R CB 0.451 30.238 30.300 -0.855 0.000 0.993 207 R HN 0.474 nan 8.270 nan 0.000 0.459 208 F N 3.335 123.181 119.950 -0.172 0.000 2.445 208 F HA 0.286 4.813 4.527 -0.001 0.000 0.348 208 F C -1.049 174.719 175.800 -0.053 0.000 1.125 208 F CA -1.042 56.923 58.000 -0.059 0.000 0.983 208 F CB 0.721 39.718 39.000 -0.006 0.000 1.198 208 F HN 0.401 nan 8.300 nan 0.000 0.436 209 Y N 7.108 127.256 120.300 -0.254 0.000 2.531 209 Y HA 0.137 4.687 4.550 -0.000 0.000 0.347 209 Y C 1.153 177.018 175.900 -0.059 0.000 1.024 209 Y CA -0.048 58.022 58.100 -0.049 0.000 1.306 209 Y CB 0.639 39.042 38.460 -0.096 0.000 1.149 209 Y HN 0.619 nan 8.280 nan 0.000 0.527 210 L N 1.856 123.221 121.223 0.236 0.000 2.109 210 L HA -0.042 4.298 4.340 0.000 0.000 0.207 210 L C 0.930 177.893 176.870 0.154 0.000 1.086 210 L CA 0.847 55.818 54.840 0.218 0.000 0.760 210 L CB -0.301 41.862 42.059 0.173 0.000 0.910 210 L HN 0.625 nan 8.230 nan 0.000 0.437 211 S N -1.557 114.247 115.700 0.173 0.000 2.720 211 S HA 0.303 4.773 4.470 0.000 0.000 0.287 211 S C 0.290 174.997 174.600 0.180 0.000 1.168 211 S CA -0.657 57.620 58.200 0.128 0.000 0.832 211 S CB 1.775 65.028 63.200 0.089 0.000 1.166 211 S HN 0.109 nan 8.310 nan 0.000 0.493 212 K N 0.708 121.164 120.400 0.093 0.000 2.281 212 K HA 0.074 4.394 4.320 0.000 0.000 0.203 212 K C 1.279 177.975 176.600 0.161 0.000 1.046 212 K CA 1.544 57.862 56.287 0.053 0.000 0.938 212 K CB -0.193 32.303 32.500 -0.005 0.000 0.737 212 K HN 0.553 nan 8.250 nan 0.000 0.458 213 K N -0.124 120.390 120.400 0.192 0.000 2.438 213 K HA 0.185 4.505 4.320 0.000 0.000 0.206 213 K C -0.752 175.947 176.600 0.165 0.000 1.081 213 K CA -0.258 56.156 56.287 0.212 0.000 1.053 213 K CB 0.544 33.104 32.500 0.099 0.000 0.908 213 K HN 0.067 nan 8.250 nan 0.000 0.556 214 K N 0.579 121.089 120.400 0.185 0.000 2.427 214 K HA 0.313 4.633 4.320 0.000 0.000 0.252 214 K C -1.851 174.815 176.600 0.109 0.000 0.931 214 K CA -0.871 55.400 56.287 -0.026 0.000 0.793 214 K CB 1.076 33.546 32.500 -0.049 0.000 1.211 214 K HN 0.078 nan 8.250 nan 0.000 0.426 215 W N 2.023 123.287 121.300 -0.060 0.000 3.042 215 W HA 0.608 5.268 4.660 -0.000 0.000 0.342 215 W C -1.637 174.835 176.519 -0.079 0.000 1.240 215 W CA -0.991 56.257 57.345 -0.163 0.000 1.166 215 W CB 0.136 29.261 29.460 -0.558 0.000 1.469 215 W HN 0.253 nan 8.180 nan 0.000 0.579 216 V N -0.007 120.073 119.914 0.277 0.000 3.001 216 V HA 0.661 4.781 4.120 0.000 0.000 0.314 216 V C -0.366 175.889 176.094 0.268 0.000 1.099 216 V CA -1.400 61.017 62.300 0.195 0.000 0.989 216 V CB 1.770 33.660 31.823 0.112 0.000 1.040 216 V HN 0.705 nan 8.190 nan 0.000 0.434 217 M N 3.966 123.680 119.600 0.190 0.000 2.144 217 M HA 0.702 5.183 4.480 0.000 0.000 0.356 217 M C -0.406 175.954 176.300 0.100 0.000 1.217 217 M CA -0.340 55.047 55.300 0.146 0.000 1.087 217 M CB 0.909 33.585 32.600 0.128 0.000 1.609 217 M HN 1.009 nan 8.290 nan 0.000 0.467 218 V N 2.334 122.306 119.914 0.096 0.000 3.114 218 V HA 0.736 4.856 4.120 0.000 0.000 0.308 218 V C -2.930 173.215 176.094 0.085 0.000 1.168 218 V CA -2.451 59.897 62.300 0.079 0.000 1.015 218 V CB 2.105 33.964 31.823 0.060 0.000 1.050 218 V HN 0.574 nan 8.190 nan 0.000 0.433 219 P HA 0.383 nan 4.420 nan 0.000 0.269 219 P C -0.760 176.580 177.300 0.067 0.000 1.252 219 P CA 0.144 63.283 63.100 0.065 0.000 0.780 219 P CB 0.372 32.102 31.700 0.051 0.000 0.829 220 M N 5.622 125.270 119.600 0.081 0.000 2.061 220 M HA 0.323 4.803 4.480 0.000 0.000 0.346 220 M C -0.539 175.796 176.300 0.058 0.000 1.112 220 M CA -0.231 55.128 55.300 0.098 0.000 1.021 220 M CB 0.158 32.850 32.600 0.155 0.000 1.530 220 M HN 0.236 nan 8.290 nan 0.000 0.437 221 M N 2.719 122.269 119.600 -0.083 0.000 2.255 221 M HA 0.505 4.985 4.480 0.000 0.000 0.336 221 M C 0.042 176.286 176.300 -0.093 0.000 1.135 221 M CA -0.286 54.893 55.300 -0.203 0.000 1.145 221 M CB 1.139 33.305 32.600 -0.723 0.000 1.473 221 M HN 0.781 nan 8.290 nan 0.000 0.462 222 S N 1.850 117.580 115.700 0.051 0.000 2.556 222 S HA 0.847 5.317 4.470 0.000 0.000 0.271 222 S C -1.155 173.408 174.600 -0.062 0.000 1.135 222 S CA -1.079 57.035 58.200 -0.143 0.000 0.858 222 S CB 1.723 64.649 63.200 -0.457 0.000 1.114 222 S HN 0.704 nan 8.310 nan 0.000 0.468 223 L N 1.682 122.673 121.223 -0.387 0.000 2.401 223 L HA 0.605 4.945 4.340 0.000 0.000 0.266 223 L C -1.401 175.131 176.870 -0.564 0.000 0.991 223 L CA -0.659 53.952 54.840 -0.381 0.000 0.818 223 L CB 2.290 44.056 42.059 -0.488 0.000 1.321 223 L HN 0.857 nan 8.230 nan 0.000 0.413 224 H N 0.675 119.608 119.070 -0.228 0.000 2.572 224 H HA 0.509 5.065 4.556 0.000 0.000 0.359 224 H C -1.142 174.058 175.328 -0.213 0.000 1.134 224 H CA -0.773 55.095 56.048 -0.300 0.000 1.187 224 H CB 1.189 30.788 29.762 -0.271 0.000 1.597 224 H HN 0.514 nan 8.280 nan 0.000 0.524 225 H N 0.316 119.398 119.070 0.021 0.000 3.389 225 H HA -0.116 4.441 4.556 0.000 0.000 0.278 225 H C -0.903 174.404 175.328 -0.035 0.000 0.746 225 H CA 0.987 57.031 56.048 -0.007 0.000 0.842 225 H CB -0.721 29.047 29.762 0.011 0.000 1.442 225 H HN 0.658 nan 8.280 nan 0.000 0.303 226 T N 4.429 119.010 114.554 0.045 0.000 3.335 226 T HA 0.548 4.898 4.350 0.000 0.000 0.321 226 T C -0.007 174.795 174.700 0.169 0.000 0.960 226 T CA -0.452 61.717 62.100 0.114 0.000 1.034 226 T CB 0.730 69.689 68.868 0.150 0.000 1.040 226 T HN 0.643 nan 8.240 nan 0.000 0.454 227 I N -0.169 120.444 120.570 0.073 0.000 3.095 227 I HA 0.771 4.941 4.170 0.000 0.000 0.310 227 I C -3.210 172.727 176.117 -0.299 0.000 1.196 227 I CA -3.570 57.675 61.300 -0.091 0.000 0.985 227 I CB 2.349 40.300 38.000 -0.081 0.000 1.250 227 I HN 0.179 nan 8.210 nan 0.000 0.446 228 P HA 0.171 nan 4.420 nan 0.000 0.267 228 P C -1.739 175.516 177.300 -0.076 0.000 1.205 228 P CA 0.596 63.414 63.100 -0.469 0.000 0.765 228 P CB 0.007 31.436 31.700 -0.451 0.000 0.828 229 Y N 4.654 124.889 120.300 -0.109 0.000 2.562 229 Y HA 0.720 5.270 4.550 0.001 0.000 0.345 229 Y C -1.969 174.002 175.900 0.119 0.000 1.045 229 Y CA -1.447 56.643 58.100 -0.017 0.000 1.028 229 Y CB 1.602 40.044 38.460 -0.030 0.000 1.297 229 Y HN 0.268 nan 8.280 nan 0.000 0.463 230 F N 5.556 125.156 119.950 -0.583 0.000 2.722 230 F HA 0.452 4.978 4.527 -0.001 0.000 0.336 230 F C -1.883 173.576 175.800 -0.569 0.000 1.216 230 F CA -0.796 56.989 58.000 -0.358 0.000 1.065 230 F CB 0.889 39.790 39.000 -0.164 0.000 1.325 230 F HN 0.530 nan 8.300 nan 0.000 0.524 231 R N 4.294 124.216 120.500 -0.964 0.000 2.196 231 R HA 0.291 4.631 4.340 0.000 0.000 0.340 231 R C -1.103 174.538 176.300 -1.099 0.000 1.043 231 R CA -0.162 55.465 56.100 -0.789 0.000 0.883 231 R CB 0.225 30.366 30.300 -0.265 0.000 1.078 231 R HN 0.542 nan 8.270 nan 0.000 0.462 232 D N 3.859 123.727 120.400 -0.886 0.000 2.453 232 D HA 0.048 4.688 4.640 0.000 0.000 0.223 232 D C 0.076 176.248 176.300 -0.213 0.000 1.183 232 D CA -0.044 53.633 54.000 -0.538 0.000 0.933 232 D CB 0.794 41.569 40.800 -0.041 0.000 1.038 232 D HN 0.523 nan 8.370 nan 0.000 0.513 233 E N 2.124 122.220 120.200 -0.173 0.000 2.153 233 E HA -0.188 4.162 4.350 0.000 0.000 0.194 233 E C 1.392 177.983 176.600 -0.016 0.000 0.988 233 E CA 0.575 56.930 56.400 -0.075 0.000 0.811 233 E CB 0.210 29.881 29.700 -0.049 0.000 0.746 233 E HN 0.698 nan 8.360 nan 0.000 0.466 234 E N 0.280 120.495 120.200 0.025 0.000 2.106 234 E HA -0.113 4.237 4.350 0.000 0.000 0.192 234 E C 1.630 178.261 176.600 0.051 0.000 0.984 234 E CA 0.639 57.068 56.400 0.048 0.000 0.806 234 E CB 0.126 29.874 29.700 0.080 0.000 0.750 234 E HN 0.180 nan 8.360 nan 0.000 0.458 235 L N 0.215 121.485 121.223 0.078 0.000 2.640 235 L HA 0.173 4.513 4.340 0.000 0.000 0.230 235 L C 0.201 177.100 176.870 0.049 0.000 1.123 235 L CA -0.171 54.724 54.840 0.092 0.000 0.900 235 L CB 0.513 42.692 42.059 0.201 0.000 1.146 235 L HN -0.046 nan 8.230 nan 0.000 0.484 236 S N 0.446 116.147 115.700 0.003 0.000 3.706 236 S HA -0.172 4.298 4.470 0.000 0.000 0.363 236 S C 0.009 174.580 174.600 -0.047 0.000 0.999 236 S CA 0.698 58.881 58.200 -0.028 0.000 1.143 236 S CB -1.944 61.247 63.200 -0.015 0.000 0.902 236 S HN 0.691 nan 8.310 nan 0.000 0.476 237 C N -1.403 117.844 119.300 -0.087 0.000 3.173 237 C HA 0.870 5.330 4.460 0.000 0.000 0.310 237 C C -0.101 174.729 174.990 -0.267 0.000 1.306 237 C CA -0.685 58.247 59.018 -0.143 0.000 1.426 237 C CB 1.645 29.315 27.740 -0.117 0.000 1.800 237 C HN 0.407 nan 8.230 nan 0.000 0.470 238 T N 1.733 116.110 114.554 -0.295 0.000 2.807 238 T HA 0.669 5.019 4.350 0.000 0.000 0.279 238 T C -0.556 173.882 174.700 -0.436 0.000 0.993 238 T CA -0.317 61.536 62.100 -0.411 0.000 0.970 238 T CB 1.501 70.190 68.868 -0.299 0.000 0.950 238 T HN 0.780 nan 8.240 nan 0.000 0.441 239 V N 4.128 123.724 119.914 -0.530 0.000 2.495 239 V HA 0.761 4.881 4.120 0.000 0.000 0.298 239 V C -0.141 175.775 176.094 -0.298 0.000 1.031 239 V CA -0.779 61.270 62.300 -0.419 0.000 0.871 239 V CB 1.505 33.040 31.823 -0.479 0.000 0.988 239 V HN 0.817 nan 8.190 nan 0.000 0.432 240 V N 1.447 121.287 119.914 -0.125 0.000 3.007 240 V HA 0.777 4.897 4.120 0.000 0.000 0.311 240 V C -0.819 175.312 176.094 0.062 0.000 1.120 240 V CA -0.710 61.576 62.300 -0.024 0.000 0.980 240 V CB 2.111 33.945 31.823 0.018 0.000 1.033 240 V HN 0.936 nan 8.190 nan 0.000 0.429 241 E N 2.771 122.986 120.200 0.025 0.000 2.199 241 E HA 0.620 4.970 4.350 0.000 0.000 0.265 241 E C -1.763 174.857 176.600 0.034 0.000 0.882 241 E CA -0.836 55.588 56.400 0.040 0.000 0.759 241 E CB 2.061 31.744 29.700 -0.029 0.000 1.148 241 E HN 0.853 nan 8.360 nan 0.000 0.412 242 L N 5.078 126.365 121.223 0.105 0.000 2.318 242 L HA 0.419 4.759 4.340 0.000 0.000 0.277 242 L C -0.109 176.780 176.870 0.032 0.000 1.008 242 L CA -0.764 54.097 54.840 0.035 0.000 0.846 242 L CB 1.292 43.334 42.059 -0.029 0.000 1.220 242 L HN 0.422 nan 8.230 nan 0.000 0.423 243 K N 2.460 122.875 120.400 0.026 0.000 2.258 243 K HA 0.342 4.662 4.320 0.000 0.000 0.264 243 K C -1.040 175.598 176.600 0.063 0.000 1.007 243 K CA -0.228 56.086 56.287 0.043 0.000 0.941 243 K CB 0.748 33.304 32.500 0.093 0.000 0.966 243 K HN 0.199 nan 8.250 nan 0.000 0.480 244 Y N -0.181 120.245 120.300 0.209 0.000 2.519 244 Y HA 0.130 4.680 4.550 -0.000 0.000 0.324 244 Y C 0.719 176.672 175.900 0.089 0.000 1.214 244 Y CA -0.998 57.179 58.100 0.129 0.000 1.260 244 Y CB 1.216 39.703 38.460 0.045 0.000 1.311 244 Y HN 0.535 nan 8.280 nan 0.000 0.505 245 T N 0.021 114.712 114.554 0.227 0.000 2.743 245 T HA 0.610 4.960 4.350 0.000 0.000 0.290 245 T C 0.344 175.104 174.700 0.100 0.000 0.908 245 T CA 0.120 62.298 62.100 0.130 0.000 1.092 245 T CB -0.209 68.711 68.868 0.088 0.000 0.882 245 T HN 1.154 nan 8.240 nan 0.000 0.531 246 G N 2.777 111.640 108.800 0.105 0.000 2.302 246 G HA2 0.014 3.974 3.960 0.000 0.000 0.276 246 G HA3 0.014 3.974 3.960 0.000 0.000 0.276 246 G C -0.819 174.147 174.900 0.109 0.000 1.316 246 G CA -0.854 44.297 45.100 0.084 0.000 0.988 246 G HN 0.718 nan 8.290 nan 0.000 0.479 247 N N 1.038 119.799 118.700 0.101 0.000 3.131 247 N HA 0.635 5.375 4.740 0.000 0.000 0.312 247 N C -0.098 175.492 175.510 0.132 0.000 1.433 247 N CA 0.827 53.938 53.050 0.102 0.000 1.141 247 N CB -0.020 38.510 38.487 0.071 0.000 1.431 247 N HN 1.287 nan 8.380 nan 0.000 0.523 248 A N -0.307 122.632 122.820 0.198 0.000 2.574 248 A HA 0.786 5.106 4.320 0.000 0.000 0.297 248 A C -0.945 176.858 177.584 0.365 0.000 1.062 248 A CA -0.602 51.592 52.037 0.261 0.000 0.686 248 A CB 1.264 20.465 19.000 0.336 0.000 1.285 248 A HN 0.205 nan 8.150 nan 0.000 0.403 249 S N -0.580 115.287 115.700 0.278 0.000 2.588 249 S HA 0.840 5.310 4.470 0.000 0.000 0.275 249 S C -0.527 174.146 174.600 0.123 0.000 1.130 249 S CA -0.009 58.290 58.200 0.165 0.000 0.855 249 S CB 1.958 65.203 63.200 0.076 0.000 1.116 249 S HN 1.859 nan 8.310 nan 0.000 0.472 250 A N 1.920 124.736 122.820 -0.006 0.000 2.287 250 A HA 0.733 5.053 4.320 0.000 0.000 0.317 250 A C -0.928 176.537 177.584 -0.198 0.000 1.220 250 A CA -0.475 51.501 52.037 -0.101 0.000 0.835 250 A CB 0.143 19.120 19.000 -0.040 0.000 1.180 250 A HN 0.745 nan 8.150 nan 0.000 0.500 251 L N 2.588 123.657 121.223 -0.257 0.000 2.275 251 L HA 0.499 4.839 4.340 0.000 0.000 0.288 251 L C -1.187 175.481 176.870 -0.337 0.000 1.046 251 L CA -0.221 54.519 54.840 -0.168 0.000 0.805 251 L CB 0.992 43.010 42.059 -0.069 0.000 1.193 251 L HN 0.679 nan 8.230 nan 0.000 0.426 252 F N 4.130 124.053 119.950 -0.044 0.000 2.458 252 F HA 0.482 5.009 4.527 0.000 0.000 0.336 252 F C -0.124 175.582 175.800 -0.157 0.000 1.114 252 F CA -0.552 57.419 58.000 -0.047 0.000 0.987 252 F CB 1.634 40.625 39.000 -0.015 0.000 1.130 252 F HN 0.165 nan 8.300 nan 0.000 0.458 253 I N 4.559 125.121 120.570 -0.014 0.000 2.382 253 I HA 0.306 4.476 4.170 0.000 0.000 0.286 253 I C -1.069 174.999 176.117 -0.082 0.000 1.002 253 I CA -0.445 60.731 61.300 -0.207 0.000 1.135 253 I CB 1.610 39.386 38.000 -0.373 0.000 1.288 253 I HN 0.349 nan 8.210 nan 0.000 0.448 254 L N 9.975 131.131 121.223 -0.112 0.000 2.301 254 L HA 0.671 5.011 4.340 0.000 0.000 0.278 254 L C -2.526 174.293 176.870 -0.085 0.000 1.022 254 L CA -1.706 53.098 54.840 -0.060 0.000 0.854 254 L CB 0.697 42.724 42.059 -0.052 0.000 1.226 254 L HN 0.288 nan 8.230 nan 0.000 0.429 255 P HA 0.211 nan 4.420 nan 0.000 0.274 255 P C -0.948 176.324 177.300 -0.046 0.000 1.231 255 P CA -0.356 62.720 63.100 -0.039 0.000 0.790 255 P CB 0.604 32.305 31.700 0.001 0.000 0.951 256 D N 0.491 120.862 120.400 -0.048 0.000 2.363 256 D HA 0.041 4.681 4.640 0.000 0.000 0.240 256 D C 0.414 176.683 176.300 -0.050 0.000 1.236 256 D CA 0.085 54.052 54.000 -0.056 0.000 0.927 256 D CB 0.145 40.913 40.800 -0.052 0.000 1.150 256 D HN 0.275 nan 8.370 nan 0.000 0.458 257 Q N 0.803 120.563 119.800 -0.067 0.000 2.269 257 Q HA -0.045 4.295 4.340 0.000 0.000 0.300 257 Q C -0.530 175.446 176.000 -0.040 0.000 1.070 257 Q CA 0.662 56.424 55.803 -0.068 0.000 0.957 257 Q CB -0.070 28.610 28.738 -0.096 0.000 1.131 257 Q HN 0.283 nan 8.270 nan 0.000 0.377 258 D N 2.953 123.340 120.400 -0.023 0.000 3.041 258 D HA -0.182 4.458 4.640 0.000 0.000 0.220 258 D C -0.224 176.076 176.300 -0.000 0.000 1.157 258 D CA 0.829 54.824 54.000 -0.007 0.000 0.876 258 D CB -0.265 40.529 40.800 -0.010 0.000 1.107 258 D HN 0.599 nan 8.370 nan 0.000 0.422 259 K N -0.745 119.656 120.400 0.001 0.000 2.374 259 K HA 0.224 4.544 4.320 0.000 0.000 0.202 259 K C 1.708 178.324 176.600 0.027 0.000 1.040 259 K CA -0.310 55.982 56.287 0.009 0.000 1.085 259 K CB 0.216 32.716 32.500 0.000 0.000 0.873 259 K HN 0.163 nan 8.250 nan 0.000 0.539 260 M N 2.024 121.645 119.600 0.035 0.000 2.082 260 M HA -0.206 4.274 4.480 0.000 0.000 0.258 260 M C 1.220 177.562 176.300 0.069 0.000 1.071 260 M CA 2.056 57.392 55.300 0.060 0.000 1.103 260 M CB -0.241 32.402 32.600 0.072 0.000 1.307 260 M HN -0.001 nan 8.290 nan 0.000 0.409 261 E N -0.134 120.099 120.200 0.056 0.000 2.160 261 E HA -0.198 4.152 4.350 0.000 0.000 0.195 261 E C 1.919 178.546 176.600 0.044 0.000 0.991 261 E CA 1.649 58.080 56.400 0.052 0.000 0.810 261 E CB -0.268 29.453 29.700 0.035 0.000 0.742 261 E HN 0.583 nan 8.360 nan 0.000 0.466 262 E N -0.236 119.987 120.200 0.037 0.000 2.072 262 E HA -0.103 4.247 4.350 0.000 0.000 0.191 262 E C 2.051 178.675 176.600 0.041 0.000 0.985 262 E CA 0.721 57.139 56.400 0.031 0.000 0.801 262 E CB -0.219 29.496 29.700 0.026 0.000 0.750 262 E HN 0.077 nan 8.360 nan 0.000 0.452 263 V N 1.043 120.994 119.914 0.062 0.000 2.358 263 V HA -0.236 3.884 4.120 0.000 0.000 0.246 263 V C 1.944 178.074 176.094 0.060 0.000 1.047 263 V CA 1.850 64.206 62.300 0.094 0.000 1.035 263 V CB -0.437 31.460 31.823 0.124 0.000 0.658 263 V HN 0.262 nan 8.190 nan 0.000 0.452 264 E N 0.457 120.700 120.200 0.071 0.000 2.118 264 E HA -0.211 4.139 4.350 0.000 0.000 0.195 264 E C 2.267 178.884 176.600 0.028 0.000 0.992 264 E CA 1.323 57.774 56.400 0.086 0.000 0.804 264 E CB -0.344 29.465 29.700 0.182 0.000 0.741 264 E HN 0.597 nan 8.360 nan 0.000 0.458 265 A N 0.651 123.482 122.820 0.019 0.000 2.070 265 A HA -0.114 4.206 4.320 0.000 0.000 0.220 265 A C 1.874 179.431 177.584 -0.044 0.000 1.159 265 A CA 1.020 53.055 52.037 -0.004 0.000 0.656 265 A CB -0.040 18.961 19.000 0.002 0.000 0.800 265 A HN 0.126 nan 8.150 nan 0.000 0.453 266 M N -0.423 119.136 119.600 -0.068 0.000 2.419 266 M HA 0.299 4.779 4.480 0.000 0.000 0.252 266 M C -0.158 175.980 176.300 -0.270 0.000 1.143 266 M CA 0.194 55.416 55.300 -0.130 0.000 0.985 266 M CB -0.350 32.193 32.600 -0.095 0.000 1.489 266 M HN 0.213 nan 8.290 nan 0.000 0.484 267 L N 2.274 123.299 121.223 -0.329 0.000 2.536 267 L HA 0.209 4.549 4.340 0.000 0.000 0.282 267 L C -0.585 175.853 176.870 -0.719 0.000 1.174 267 L CA 0.182 54.585 54.840 -0.728 0.000 0.989 267 L CB -0.323 41.227 42.059 -0.848 0.000 1.311 267 L HN 0.167 nan 8.230 nan 0.000 0.455 268 L N 4.124 125.050 121.223 -0.495 0.000 2.350 268 L HA 0.436 4.776 4.340 0.000 0.000 0.260 268 L C -1.715 175.252 176.870 0.161 0.000 1.015 268 L CA -1.770 53.034 54.840 -0.061 0.000 0.821 268 L CB 1.984 43.993 42.059 -0.084 0.000 1.370 268 L HN 0.095 nan 8.230 nan 0.000 0.416 269 P HA -0.206 nan 4.420 nan 0.000 0.216 269 P C 1.090 178.413 177.300 0.038 0.000 1.153 269 P CA 1.220 64.418 63.100 0.163 0.000 0.858 269 P CB 0.142 31.880 31.700 0.063 0.000 0.789 270 E N -1.138 119.049 120.200 -0.022 0.000 2.204 270 E HA -0.123 4.227 4.350 0.000 0.000 0.194 270 E C 1.419 177.916 176.600 -0.172 0.000 0.989 270 E CA 1.491 57.845 56.400 -0.077 0.000 0.824 270 E CB -1.648 28.010 29.700 -0.070 0.000 0.756 270 E HN 0.206 nan 8.360 nan 0.000 0.477 271 T N 1.840 116.231 114.554 -0.271 0.000 2.770 271 T HA -0.070 4.280 4.350 0.000 0.000 0.263 271 T C 1.855 176.133 174.700 -0.703 0.000 1.039 271 T CA 1.043 62.783 62.100 -0.599 0.000 1.142 271 T CB -0.287 68.112 68.868 -0.781 0.000 0.868 271 T HN 0.074 nan 8.240 nan 0.000 0.435 272 L N 1.669 122.703 121.223 -0.314 0.000 2.012 272 L HA -0.011 4.329 4.340 0.000 0.000 0.210 272 L C 2.361 179.251 176.870 0.034 0.000 1.073 272 L CA 1.907 56.754 54.840 0.012 0.000 0.748 272 L CB -0.551 41.657 42.059 0.247 0.000 0.891 272 L HN 0.087 nan 8.230 nan 0.000 0.431 273 K N -0.568 119.817 120.400 -0.024 0.000 2.063 273 K HA -0.263 4.057 4.320 0.000 0.000 0.208 273 K C 2.450 179.024 176.600 -0.043 0.000 1.048 273 K CA 1.734 58.009 56.287 -0.020 0.000 0.928 273 K CB -0.251 32.229 32.500 -0.033 0.000 0.713 273 K HN 0.341 nan 8.250 nan 0.000 0.442 274 R N -0.363 120.071 120.500 -0.111 0.000 2.081 274 R HA -0.168 4.172 4.340 0.000 0.000 0.235 274 R C 2.023 178.277 176.300 -0.076 0.000 1.131 274 R CA 1.771 57.795 56.100 -0.126 0.000 0.960 274 R CB -0.277 29.915 30.300 -0.181 0.000 0.856 274 R HN 0.320 nan 8.270 nan 0.000 0.436 275 W N 1.204 122.438 121.300 -0.109 0.000 2.333 275 W HA -0.099 4.562 4.660 0.001 0.000 0.316 275 W C 2.293 178.710 176.519 -0.170 0.000 1.215 275 W CA 0.984 58.254 57.345 -0.125 0.000 1.278 275 W CB -0.819 28.648 29.460 0.011 0.000 1.154 275 W HN 0.187 nan 8.180 nan 0.000 0.486 276 R N -0.359 120.236 120.500 0.159 0.000 2.120 276 R HA -0.123 4.217 4.340 0.000 0.000 0.234 276 R C 0.705 176.995 176.300 -0.016 0.000 1.123 276 R CA 1.275 57.409 56.100 0.058 0.000 0.975 276 R CB -0.630 29.707 30.300 0.063 0.000 0.866 276 R HN -0.031 nan 8.270 nan 0.000 0.446 277 D N 1.126 121.497 120.400 -0.047 0.000 2.652 277 D HA 0.144 4.784 4.640 0.000 0.000 0.247 277 D C -0.167 176.049 176.300 -0.140 0.000 1.232 277 D CA 0.232 54.189 54.000 -0.072 0.000 0.863 277 D CB -0.453 40.307 40.800 -0.066 0.000 1.023 277 D HN 0.081 nan 8.370 nan 0.000 0.474 278 L N 0.722 121.848 121.223 -0.163 0.000 0.917 278 L HA -0.260 4.080 4.340 0.000 0.000 0.366 278 L C 0.308 177.187 176.870 0.015 0.000 1.004 278 L CA 0.728 55.550 54.840 -0.029 0.000 1.219 278 L CB -0.203 41.826 42.059 -0.051 0.000 0.252 278 L HN 0.285 nan 8.230 nan 0.000 0.192 279 E N 3.341 123.589 120.200 0.081 0.000 2.317 279 E HA 0.530 4.880 4.350 0.000 0.000 0.270 279 E C -1.004 175.661 176.600 0.108 0.000 0.885 279 E CA -0.976 55.504 56.400 0.132 0.000 0.760 279 E CB 1.613 31.417 29.700 0.174 0.000 1.227 279 E HN 0.211 nan 8.360 nan 0.000 0.434 280 F N 1.509 121.508 119.950 0.080 0.000 2.529 280 F HA 0.278 4.805 4.527 0.000 0.000 0.365 280 F C 1.059 176.886 175.800 0.045 0.000 1.102 280 F CA 0.486 58.523 58.000 0.061 0.000 1.271 280 F CB 0.696 39.717 39.000 0.036 0.000 1.120 280 F HN 0.404 nan 8.300 nan 0.000 0.579 281 R N 2.037 122.629 120.500 0.154 0.000 2.604 281 R HA 0.228 4.568 4.340 0.000 0.000 0.270 281 R C -1.344 174.951 176.300 -0.008 0.000 1.052 281 R CA -0.764 55.353 56.100 0.029 0.000 0.902 281 R CB 1.447 31.681 30.300 -0.111 0.000 1.233 281 R HN 0.660 nan 8.270 nan 0.000 0.455 282 E N 4.022 124.208 120.200 -0.022 0.000 2.257 282 E HA 0.160 4.510 4.350 0.000 0.000 0.278 282 E C -0.237 176.317 176.600 -0.077 0.000 1.049 282 E CA -0.155 56.235 56.400 -0.017 0.000 0.876 282 E CB 0.835 30.540 29.700 0.009 0.000 1.035 282 E HN 0.245 nan 8.360 nan 0.000 0.419 283 I N 3.084 123.607 120.570 -0.078 0.000 2.339 283 I HA 0.116 4.286 4.170 0.000 0.000 0.290 283 I C 1.422 177.470 176.117 -0.115 0.000 0.994 283 I CA -0.042 61.185 61.300 -0.122 0.000 1.191 283 I CB 0.938 38.863 38.000 -0.125 0.000 1.343 283 I HN 0.682 nan 8.210 nan 0.000 0.458 284 G N 6.275 115.006 108.800 -0.115 0.000 2.433 284 G HA2 -0.080 3.880 3.960 0.000 0.000 0.216 284 G HA3 -0.080 3.880 3.960 0.000 0.000 0.216 284 G C 0.382 175.114 174.900 -0.279 0.000 1.186 284 G CA 0.380 45.383 45.100 -0.161 0.000 0.779 284 G HN 0.670 nan 8.290 nan 0.000 0.543 285 E N -1.381 118.681 120.200 -0.231 0.000 2.356 285 E HA 0.608 4.958 4.350 0.000 0.000 0.275 285 E C -1.792 174.594 176.600 -0.357 0.000 0.904 285 E CA -0.681 55.476 56.400 -0.404 0.000 0.757 285 E CB 2.814 32.347 29.700 -0.279 0.000 1.232 285 E HN 0.112 nan 8.360 nan 0.000 0.442 286 L N 2.548 123.433 121.223 -0.563 0.000 2.409 286 L HA 0.508 4.848 4.340 0.000 0.000 0.272 286 L C -1.934 174.636 176.870 -0.499 0.000 0.980 286 L CA -0.609 54.020 54.840 -0.353 0.000 0.826 286 L CB 1.038 42.943 42.059 -0.257 0.000 1.268 286 L HN 0.534 nan 8.230 nan 0.000 0.407 287 Y N 5.416 125.660 120.300 -0.093 0.000 2.341 287 Y HA 0.684 5.234 4.550 -0.000 0.000 0.338 287 Y C -0.680 175.164 175.900 -0.092 0.000 0.965 287 Y CA -0.691 57.367 58.100 -0.069 0.000 1.108 287 Y CB 2.031 40.462 38.460 -0.048 0.000 1.180 287 Y HN 0.450 nan 8.280 nan 0.000 0.458 288 L N 6.921 128.124 121.223 -0.034 0.000 2.438 288 L HA 0.696 5.036 4.340 0.000 0.000 0.270 288 L C -2.819 174.010 176.870 -0.069 0.000 0.972 288 L CA -2.399 52.374 54.840 -0.112 0.000 0.831 288 L CB 2.237 44.105 42.059 -0.319 0.000 1.273 288 L HN 0.274 nan 8.230 nan 0.000 0.405 289 P HA 0.121 nan 4.420 nan 0.000 0.275 289 P C -1.545 175.908 177.300 0.254 0.000 1.228 289 P CA -0.403 62.805 63.100 0.179 0.000 0.786 289 P CB 0.876 32.693 31.700 0.196 0.000 0.927 290 K N 3.370 123.863 120.400 0.156 0.000 2.211 290 K HA 0.485 4.805 4.320 0.000 0.000 0.275 290 K C -0.921 175.811 176.600 0.221 0.000 1.024 290 K CA -0.478 55.856 56.287 0.080 0.000 0.887 290 K CB 0.181 32.701 32.500 0.035 0.000 1.084 290 K HN 0.492 nan 8.250 nan 0.000 0.463 291 F N -0.526 119.468 119.950 0.072 0.000 2.741 291 F HA 0.450 4.977 4.527 0.000 0.000 0.311 291 F C -1.343 174.514 175.800 0.095 0.000 1.149 291 F CA -1.077 56.954 58.000 0.052 0.000 0.930 291 F CB 1.558 40.555 39.000 -0.005 0.000 1.312 291 F HN 0.270 nan 8.300 nan 0.000 0.450 292 S N 2.119 117.963 115.700 0.240 0.000 2.779 292 S HA 0.803 5.273 4.470 0.000 0.000 0.293 292 S C -1.059 173.672 174.600 0.218 0.000 1.150 292 S CA -0.525 57.773 58.200 0.163 0.000 1.057 292 S CB 0.344 63.602 63.200 0.097 0.000 1.021 292 S HN 0.909 nan 8.310 nan 0.000 0.485 293 I N 1.902 122.624 120.570 0.253 0.000 2.828 293 I HA 0.931 5.101 4.170 0.000 0.000 0.302 293 I C -0.572 175.629 176.117 0.140 0.000 1.101 293 I CA -0.840 60.575 61.300 0.191 0.000 1.031 293 I CB 2.399 40.528 38.000 0.214 0.000 1.231 293 I HN 0.565 nan 8.210 nan 0.000 0.427 294 S N 3.426 119.180 115.700 0.089 0.000 2.588 294 S HA 0.760 5.230 4.470 0.000 0.000 0.275 294 S C -0.884 173.723 174.600 0.010 0.000 1.130 294 S CA -0.998 57.238 58.200 0.060 0.000 0.855 294 S CB 2.515 65.738 63.200 0.039 0.000 1.116 294 S HN 0.743 nan 8.310 nan 0.000 0.472 295 R N 0.818 121.301 120.500 -0.029 0.000 2.698 295 R HA 0.558 4.898 4.340 0.000 0.000 0.275 295 R C -1.930 174.194 176.300 -0.293 0.000 1.001 295 R CA -0.473 55.502 56.100 -0.208 0.000 0.896 295 R CB 1.938 32.090 30.300 -0.245 0.000 1.218 295 R HN 0.865 nan 8.270 nan 0.000 0.462 296 D N 1.663 121.807 120.400 -0.426 0.000 2.375 296 D HA 0.422 5.062 4.640 0.000 0.000 0.247 296 D C -1.058 175.011 176.300 -0.385 0.000 1.061 296 D CA -0.196 53.649 54.000 -0.259 0.000 0.834 296 D CB 1.255 41.974 40.800 -0.135 0.000 1.247 296 D HN 0.259 nan 8.370 nan 0.000 0.489 297 Y N 1.226 121.582 120.300 0.094 0.000 2.492 297 Y HA 0.265 4.815 4.550 0.001 0.000 0.346 297 Y C 0.316 176.269 175.900 0.090 0.000 0.997 297 Y CA -1.111 57.044 58.100 0.092 0.000 1.025 297 Y CB 1.634 40.171 38.460 0.128 0.000 1.263 297 Y HN 0.217 nan 8.280 nan 0.000 0.454 298 N N 3.137 121.981 118.700 0.241 0.000 2.511 298 N HA 0.238 4.978 4.740 0.000 0.000 0.249 298 N C -0.457 175.128 175.510 0.124 0.000 0.971 298 N CA -0.168 52.972 53.050 0.149 0.000 0.938 298 N CB 0.804 39.344 38.487 0.088 0.000 1.131 298 N HN 0.841 nan 8.380 nan 0.000 0.505 299 L N 2.416 123.711 121.223 0.121 0.000 2.599 299 L HA 0.096 4.436 4.340 0.000 0.000 0.230 299 L C 1.324 178.209 176.870 0.025 0.000 1.141 299 L CA -0.165 54.707 54.840 0.054 0.000 0.877 299 L CB -0.267 41.827 42.059 0.059 0.000 1.009 299 L HN 0.384 nan 8.230 nan 0.000 0.447 300 N N 1.276 119.979 118.700 0.005 0.000 2.036 300 N HA -0.224 4.516 4.740 0.000 0.000 0.195 300 N C 1.312 176.669 175.510 -0.254 0.000 1.037 300 N CA 1.925 54.868 53.050 -0.180 0.000 0.855 300 N CB -0.266 38.094 38.487 -0.211 0.000 1.033 300 N HN 0.379 nan 8.380 nan 0.000 0.423 301 D N -0.139 120.169 120.400 -0.154 0.000 2.104 301 D HA -0.092 4.548 4.640 0.000 0.000 0.194 301 D C 1.834 178.064 176.300 -0.116 0.000 0.994 301 D CA 0.830 54.749 54.000 -0.135 0.000 0.830 301 D CB -0.192 40.556 40.800 -0.088 0.000 0.959 301 D HN 0.194 nan 8.370 nan 0.000 0.452 302 I N 0.404 120.914 120.570 -0.100 0.000 2.179 302 I HA -0.206 3.964 4.170 0.000 0.000 0.242 302 I C 2.206 178.286 176.117 -0.061 0.000 1.088 302 I CA 1.047 62.284 61.300 -0.104 0.000 1.357 302 I CB -0.416 37.490 38.000 -0.155 0.000 1.051 302 I HN 0.065 nan 8.210 nan 0.000 0.409 303 L N -0.625 120.588 121.223 -0.018 0.000 2.046 303 L HA -0.207 4.133 4.340 0.000 0.000 0.208 303 L C 2.515 179.414 176.870 0.048 0.000 1.077 303 L CA 1.275 56.162 54.840 0.078 0.000 0.747 303 L CB -0.664 41.532 42.059 0.228 0.000 0.896 303 L HN 0.248 nan 8.230 nan 0.000 0.432 304 L N -0.723 120.457 121.223 -0.071 0.000 2.046 304 L HA -0.220 4.120 4.340 0.000 0.000 0.208 304 L C 2.812 179.663 176.870 -0.032 0.000 1.077 304 L CA 1.035 55.828 54.840 -0.079 0.000 0.747 304 L CB -0.516 41.429 42.059 -0.190 0.000 0.896 304 L HN 0.339 nan 8.230 nan 0.000 0.432 305 Q N -0.144 119.630 119.800 -0.044 0.000 2.291 305 Q HA -0.076 4.264 4.340 0.000 0.000 0.205 305 Q C 2.004 178.001 176.000 -0.005 0.000 0.970 305 Q CA 1.130 56.914 55.803 -0.032 0.000 0.876 305 Q CB -0.033 28.674 28.738 -0.051 0.000 0.935 305 Q HN 0.550 nan 8.270 nan 0.000 0.455 306 L N -0.869 120.365 121.223 0.018 0.000 2.611 306 L HA 0.161 4.501 4.340 0.000 0.000 0.229 306 L C 1.060 177.975 176.870 0.075 0.000 1.137 306 L CA 0.444 55.316 54.840 0.054 0.000 0.901 306 L CB -0.033 42.081 42.059 0.092 0.000 1.098 306 L HN 0.317 nan 8.230 nan 0.000 0.456 307 G N 0.722 109.559 108.800 0.061 0.000 2.195 307 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 307 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 307 G C 0.292 175.248 174.900 0.092 0.000 0.984 307 G CA -0.345 44.796 45.100 0.067 0.000 0.633 307 G HN 0.281 nan 8.290 nan 0.000 0.525 308 I N 1.504 122.150 120.570 0.127 0.000 2.278 308 I HA 0.352 4.522 4.170 0.000 0.000 0.296 308 I C 1.123 177.394 176.117 0.256 0.000 1.121 308 I CA 0.380 61.787 61.300 0.177 0.000 1.267 308 I CB 1.015 39.143 38.000 0.213 0.000 1.447 308 I HN 0.402 nan 8.210 nan 0.000 0.509 309 E N 4.187 124.508 120.200 0.201 0.000 2.520 309 E HA -0.070 4.280 4.350 0.000 0.000 0.201 309 E C 1.677 178.411 176.600 0.224 0.000 0.894 309 E CA 0.021 56.552 56.400 0.219 0.000 1.161 309 E CB 0.158 29.919 29.700 0.102 0.000 1.137 309 E HN 0.637 nan 8.360 nan 0.000 0.510 310 E N 0.716 120.989 120.200 0.121 0.000 2.147 310 E HA -0.255 4.095 4.350 0.000 0.000 0.199 310 E C 1.815 178.442 176.600 0.045 0.000 1.005 310 E CA 1.423 57.867 56.400 0.074 0.000 0.810 310 E CB -0.143 29.581 29.700 0.041 0.000 0.736 310 E HN 0.348 nan 8.360 nan 0.000 0.460 311 A N -0.272 122.545 122.820 -0.004 0.000 2.024 311 A HA -0.163 4.157 4.320 0.000 0.000 0.220 311 A C 1.672 179.116 177.584 -0.233 0.000 1.164 311 A CA 1.218 53.156 52.037 -0.165 0.000 0.643 311 A CB -0.625 18.198 19.000 -0.295 0.000 0.806 311 A HN 0.374 nan 8.150 nan 0.000 0.451 312 F N 0.180 120.117 119.950 -0.021 0.000 2.754 312 F HA 0.081 4.609 4.527 0.001 0.000 0.297 312 F C 1.781 177.568 175.800 -0.021 0.000 1.122 312 F CA 0.875 58.862 58.000 -0.022 0.000 1.400 312 F CB -0.128 38.864 39.000 -0.014 0.000 1.117 312 F HN 0.218 nan 8.300 nan 0.000 0.587 313 T N -3.550 111.092 114.554 0.146 0.000 2.884 313 T HA 0.189 4.539 4.350 0.000 0.000 0.277 313 T C 1.397 176.117 174.700 0.034 0.000 0.976 313 T CA -0.363 61.786 62.100 0.081 0.000 0.956 313 T CB 1.308 70.216 68.868 0.066 0.000 1.113 313 T HN -0.083 nan 8.240 nan 0.000 0.554 314 S N -0.260 115.454 115.700 0.023 0.000 2.474 314 S HA 0.016 4.486 4.470 0.000 0.000 0.235 314 S C 1.473 176.074 174.600 0.002 0.000 0.997 314 S CA 0.545 58.749 58.200 0.007 0.000 0.949 314 S CB -0.298 62.906 63.200 0.006 0.000 0.766 314 S HN 0.629 nan 8.310 nan 0.000 0.517 315 K N 1.575 121.980 120.400 0.008 0.000 2.437 315 K HA 0.299 4.619 4.320 0.000 0.000 0.198 315 K C 0.352 176.950 176.600 -0.002 0.000 1.024 315 K CA -0.215 56.075 56.287 0.005 0.000 1.148 315 K CB 0.195 32.703 32.500 0.013 0.000 0.860 315 K HN 0.247 nan 8.250 nan 0.000 0.515 316 A N 2.274 125.086 122.820 -0.014 0.000 2.545 316 A HA -0.070 4.250 4.320 0.000 0.000 0.253 316 A C -0.225 177.332 177.584 -0.044 0.000 1.074 316 A CA 0.281 52.295 52.037 -0.039 0.000 0.760 316 A CB -0.028 18.930 19.000 -0.069 0.000 1.005 316 A HN 0.138 nan 8.150 nan 0.000 0.506 317 D N 3.122 123.498 120.400 -0.040 0.000 2.493 317 D HA 0.383 5.023 4.640 0.000 0.000 0.235 317 D C -0.181 176.070 176.300 -0.082 0.000 1.117 317 D CA -0.040 53.942 54.000 -0.029 0.000 0.930 317 D CB 0.174 40.988 40.800 0.024 0.000 1.010 317 D HN 0.442 nan 8.370 nan 0.000 0.514 318 L N 2.413 123.557 121.223 -0.132 0.000 3.154 318 L HA 0.094 4.434 4.340 0.000 0.000 0.266 318 L C 1.783 178.503 176.870 -0.251 0.000 1.300 318 L CA -0.146 54.559 54.840 -0.225 0.000 1.028 318 L CB 0.294 42.212 42.059 -0.235 0.000 1.412 318 L HN 0.210 nan 8.230 nan 0.000 0.564 319 S N -1.475 114.120 115.700 -0.175 0.000 2.507 319 S HA -0.090 4.380 4.470 0.000 0.000 0.235 319 S C 1.839 176.326 174.600 -0.189 0.000 0.988 319 S CA 0.802 58.939 58.200 -0.104 0.000 0.944 319 S CB -0.261 62.978 63.200 0.066 0.000 0.762 319 S HN 0.497 nan 8.310 nan 0.000 0.526 320 G N 0.919 109.419 108.800 -0.500 0.000 2.848 320 G HA2 0.219 4.179 3.960 0.000 0.000 0.208 320 G HA3 0.219 4.179 3.960 0.000 0.000 0.208 320 G C 1.117 175.794 174.900 -0.371 0.000 1.152 320 G CA 0.266 45.080 45.100 -0.477 0.000 0.789 320 G HN 0.594 nan 8.290 nan 0.000 0.531 321 I N 0.392 120.674 120.570 -0.480 0.000 2.729 321 I HA 0.021 4.191 4.170 0.000 0.000 0.256 321 I C 2.557 178.476 176.117 -0.330 0.000 1.115 321 I CA 1.617 62.494 61.300 -0.706 0.000 1.446 321 I CB 0.263 37.779 38.000 -0.807 0.000 1.176 321 I HN 0.234 nan 8.210 nan 0.000 0.446 322 T N -3.441 110.987 114.554 -0.210 0.000 3.004 322 T HA 0.394 4.744 4.350 0.000 0.000 0.266 322 T C 1.370 176.036 174.700 -0.056 0.000 0.986 322 T CA 0.460 62.498 62.100 -0.103 0.000 0.902 322 T CB 1.133 69.946 68.868 -0.092 0.000 1.118 322 T HN 0.435 nan 8.240 nan 0.000 0.522 323 G N 1.056 109.823 108.800 -0.055 0.000 2.194 323 G HA2 0.146 4.106 3.960 0.000 0.000 0.236 323 G HA3 0.146 4.106 3.960 0.000 0.000 0.236 323 G C 0.177 175.074 174.900 -0.005 0.000 0.987 323 G CA -0.303 44.792 45.100 -0.008 0.000 0.635 323 G HN 1.351 nan 8.290 nan 0.000 0.520 324 A N -0.336 122.466 122.820 -0.029 0.000 2.498 324 A HA 0.819 5.139 4.320 0.000 0.000 0.298 324 A C 0.233 177.793 177.584 -0.039 0.000 1.075 324 A CA -0.616 51.407 52.037 -0.023 0.000 0.714 324 A CB 0.930 19.917 19.000 -0.022 0.000 1.299 324 A HN 0.311 nan 8.150 nan 0.000 0.407 325 R N 2.242 122.726 120.500 -0.027 0.000 3.710 325 R HA 0.081 4.421 4.340 0.000 0.000 0.201 325 R C -0.238 176.036 176.300 -0.044 0.000 1.641 325 R CA 0.006 56.084 56.100 -0.037 0.000 1.390 325 R CB -0.281 30.007 30.300 -0.020 0.000 1.341 325 R HN 0.649 nan 8.270 nan 0.000 0.728 326 N N 1.187 119.851 118.700 -0.059 0.000 2.365 326 N HA 0.094 4.834 4.740 0.000 0.000 0.257 326 N C -0.510 174.956 175.510 -0.073 0.000 1.287 326 N CA -0.138 52.879 53.050 -0.055 0.000 0.882 326 N CB 0.658 39.118 38.487 -0.045 0.000 1.250 326 N HN 0.207 nan 8.380 nan 0.000 0.507 327 L N 0.238 121.405 121.223 -0.093 0.000 2.445 327 L HA 0.869 5.209 4.340 0.000 0.000 0.262 327 L C -1.101 175.697 176.870 -0.120 0.000 0.974 327 L CA -0.970 53.800 54.840 -0.116 0.000 0.822 327 L CB 2.237 44.204 42.059 -0.153 0.000 1.339 327 L HN 0.131 nan 8.230 nan 0.000 0.409 328 A N 2.035 124.783 122.820 -0.121 0.000 2.486 328 A HA 0.757 5.077 4.320 0.000 0.000 0.300 328 A C -1.010 176.481 177.584 -0.155 0.000 1.048 328 A CA -0.522 51.440 52.037 -0.125 0.000 0.696 328 A CB 1.875 20.832 19.000 -0.072 0.000 1.278 328 A HN 0.312 nan 8.150 nan 0.000 0.405 329 V N 2.427 122.198 119.914 -0.239 0.000 2.572 329 V HA 0.265 4.385 4.120 0.000 0.000 0.291 329 V C 1.516 177.531 176.094 -0.131 0.000 1.039 329 V CA 1.051 63.175 62.300 -0.293 0.000 1.055 329 V CB 1.082 32.532 31.823 -0.622 0.000 0.969 329 V HN 1.231 nan 8.190 nan 0.000 0.482 330 S N 2.785 118.462 115.700 -0.040 0.000 2.499 330 S HA 0.200 4.670 4.470 0.000 0.000 0.225 330 S C 0.398 175.103 174.600 0.176 0.000 1.050 330 S CA -0.028 58.216 58.200 0.074 0.000 0.928 330 S CB 0.309 63.514 63.200 0.009 0.000 0.803 330 S HN 0.784 nan 8.310 nan 0.000 0.506 331 Q N -0.181 119.704 119.800 0.142 0.000 2.503 331 Q HA 0.497 4.837 4.340 0.000 0.000 0.268 331 Q C -2.521 173.573 176.000 0.156 0.000 0.982 331 Q CA -0.598 55.324 55.803 0.199 0.000 0.907 331 Q CB 2.097 30.903 28.738 0.113 0.000 1.467 331 Q HN 0.171 nan 8.270 nan 0.000 0.394 332 V N 3.647 123.688 119.914 0.212 0.000 2.407 332 V HA 0.563 4.683 4.120 0.000 0.000 0.291 332 V C -0.116 176.085 176.094 0.179 0.000 1.018 332 V CA -0.560 61.844 62.300 0.174 0.000 0.842 332 V CB 1.341 33.285 31.823 0.201 0.000 0.996 332 V HN 0.571 nan 8.190 nan 0.000 0.426 333 V N 1.994 122.016 119.914 0.179 0.000 2.881 333 V HA 0.823 4.943 4.120 0.000 0.000 0.316 333 V C -0.839 175.437 176.094 0.303 0.000 1.070 333 V CA -0.638 61.789 62.300 0.211 0.000 0.976 333 V CB 1.922 33.838 31.823 0.155 0.000 1.038 333 V HN 0.927 nan 8.190 nan 0.000 0.446 334 H N 1.481 120.681 119.070 0.217 0.000 2.856 334 H HA 0.757 5.314 4.556 0.001 0.000 0.355 334 H C -1.036 174.458 175.328 0.277 0.000 1.079 334 H CA -0.491 55.712 56.048 0.259 0.000 1.240 334 H CB 1.965 31.898 29.762 0.284 0.000 1.701 334 H HN 0.930 nan 8.280 nan 0.000 0.527 335 K N 3.161 123.460 120.400 -0.169 0.000 2.324 335 K HA 0.853 5.173 4.320 0.000 0.000 0.253 335 K C -1.796 174.682 176.600 -0.202 0.000 0.932 335 K CA -0.443 55.785 56.287 -0.099 0.000 0.799 335 K CB 1.580 34.067 32.500 -0.021 0.000 1.154 335 K HN 0.648 nan 8.250 nan 0.000 0.425 336 A N 2.749 125.544 122.820 -0.042 0.000 2.449 336 A HA 0.784 5.104 4.320 0.000 0.000 0.302 336 A C -1.504 176.126 177.584 0.076 0.000 1.048 336 A CA -0.692 51.368 52.037 0.039 0.000 0.708 336 A CB 1.629 20.746 19.000 0.194 0.000 1.274 336 A HN 0.415 nan 8.150 nan 0.000 0.410 337 V N 2.059 122.026 119.914 0.089 0.000 2.760 337 V HA 0.646 4.766 4.120 0.000 0.000 0.309 337 V C -1.280 174.877 176.094 0.105 0.000 1.077 337 V CA -0.471 61.886 62.300 0.095 0.000 0.910 337 V CB 1.678 33.552 31.823 0.085 0.000 1.008 337 V HN 0.928 nan 8.190 nan 0.000 0.424 338 L N 3.622 124.920 121.223 0.125 0.000 2.409 338 L HA 0.716 5.056 4.340 0.000 0.000 0.272 338 L C -1.160 175.758 176.870 0.080 0.000 0.980 338 L CA 0.175 55.085 54.840 0.116 0.000 0.826 338 L CB 2.052 44.224 42.059 0.188 0.000 1.268 338 L HN 0.646 nan 8.230 nan 0.000 0.407 339 D N 4.531 124.952 120.400 0.034 0.000 2.481 339 D HA 0.469 5.109 4.640 0.000 0.000 0.246 339 D C -1.235 175.019 176.300 -0.077 0.000 1.109 339 D CA -0.098 53.931 54.000 0.047 0.000 0.845 339 D CB 2.627 43.570 40.800 0.238 0.000 1.160 339 D HN 0.300 nan 8.370 nan 0.000 0.534 340 V N 4.498 124.219 119.914 -0.322 0.000 2.444 340 V HA 0.540 4.660 4.120 0.000 0.000 0.294 340 V C -0.406 175.607 176.094 -0.136 0.000 1.022 340 V CA -0.631 61.441 62.300 -0.379 0.000 0.850 340 V CB 0.739 32.209 31.823 -0.589 0.000 0.992 340 V HN 0.404 nan 8.190 nan 0.000 0.426 341 F N 1.188 121.165 119.950 0.044 0.000 2.824 341 F HA 0.708 5.235 4.527 -0.000 0.000 0.330 341 F C 1.043 176.995 175.800 0.254 0.000 1.175 341 F CA -1.227 56.810 58.000 0.062 0.000 0.974 341 F CB 0.927 39.942 39.000 0.025 0.000 1.430 341 F HN 0.243 nan 8.300 nan 0.000 0.507 342 E N 0.274 120.735 120.200 0.436 0.000 2.070 342 E HA -0.172 4.178 4.350 0.000 0.000 0.197 342 E C 1.501 178.485 176.600 0.641 0.000 1.004 342 E CA 2.434 59.113 56.400 0.465 0.000 0.805 342 E CB -0.227 29.671 29.700 0.330 0.000 0.744 342 E HN 0.717 nan 8.360 nan 0.000 0.451 343 E N -0.866 119.686 120.200 0.588 0.000 2.158 343 E HA 0.163 4.513 4.350 0.000 0.000 0.191 343 E C 0.895 177.601 176.600 0.177 0.000 0.982 343 E CA 0.959 57.627 56.400 0.446 0.000 0.823 343 E CB 0.279 30.233 29.700 0.423 0.000 0.766 343 E HN 0.270 nan 8.360 nan 0.000 0.468 344 G N -1.644 106.915 108.800 -0.401 0.000 2.485 344 G HA2 0.325 4.285 3.960 0.000 0.000 0.182 344 G HA3 0.325 4.285 3.960 0.000 0.000 0.182 344 G C -1.028 172.984 174.900 -1.479 0.000 1.172 344 G CA -0.293 44.123 45.100 -1.140 0.000 0.996 344 G HN -0.046 nan 8.290 nan 0.000 0.496 345 T N 0.804 114.726 114.554 -1.053 0.000 2.909 345 T HA 0.670 5.020 4.350 0.000 0.000 0.299 345 T C -1.411 173.063 174.700 -0.378 0.000 1.073 345 T CA -0.517 61.167 62.100 -0.692 0.000 0.999 345 T CB 2.359 71.010 68.868 -0.361 0.000 1.098 345 T HN 0.459 nan 8.240 nan 0.000 0.477 346 E N 0.881 121.014 120.200 -0.112 0.000 2.224 346 E HA 0.646 4.996 4.350 0.000 0.000 0.265 346 E C -1.197 175.383 176.600 -0.034 0.000 0.878 346 E CA -0.904 55.450 56.400 -0.077 0.000 0.759 346 E CB 2.113 31.872 29.700 0.099 0.000 1.164 346 E HN 0.699 nan 8.360 nan 0.000 0.414 347 A N 2.190 124.968 122.820 -0.069 0.000 2.359 347 A HA 0.686 5.006 4.320 0.000 0.000 0.303 347 A C -0.835 176.719 177.584 -0.049 0.000 1.066 347 A CA -0.614 51.412 52.037 -0.018 0.000 0.730 347 A CB 1.598 20.581 19.000 -0.027 0.000 1.211 347 A HN 0.417 nan 8.150 nan 0.000 0.439 348 S N 1.797 117.525 115.700 0.047 0.000 2.538 348 S HA 0.822 5.292 4.470 0.000 0.000 0.288 348 S C -0.646 174.029 174.600 0.125 0.000 1.108 348 S CA -0.803 57.478 58.200 0.135 0.000 0.971 348 S CB 1.401 64.731 63.200 0.217 0.000 1.041 348 S HN 0.685 nan 8.310 nan 0.000 0.483 349 R N 1.023 121.620 120.500 0.162 0.000 2.740 349 R HA 0.884 5.224 4.340 0.000 0.000 0.273 349 R C -1.251 175.157 176.300 0.180 0.000 0.998 349 R CA -0.892 55.275 56.100 0.112 0.000 0.900 349 R CB 1.829 32.251 30.300 0.203 0.000 1.223 349 R HN 0.730 nan 8.270 nan 0.000 0.466 350 A N 0.654 123.527 122.820 0.089 0.000 2.547 350 A HA 0.707 5.027 4.320 0.000 0.000 0.297 350 A C -1.151 176.587 177.584 0.257 0.000 1.056 350 A CA -0.539 51.635 52.037 0.228 0.000 0.688 350 A CB 2.038 21.164 19.000 0.210 0.000 1.282 350 A HN 0.511 nan 8.150 nan 0.000 0.400 351 T N 1.030 115.801 114.554 0.362 0.000 2.861 351 T HA 0.777 5.127 4.350 0.000 0.000 0.287 351 T C -0.369 174.500 174.700 0.280 0.000 1.003 351 T CA 0.107 62.437 62.100 0.384 0.000 0.977 351 T CB 1.741 70.853 68.868 0.406 0.000 0.996 351 T HN 1.670 nan 8.240 nan 0.000 0.448 352 A N 2.112 125.067 122.820 0.224 0.000 2.393 352 A HA 0.788 5.108 4.320 0.000 0.000 0.306 352 A C -0.961 176.695 177.584 0.120 0.000 1.050 352 A CA -0.680 51.457 52.037 0.168 0.000 0.724 352 A CB 1.371 20.452 19.000 0.134 0.000 1.248 352 A HN 0.664 nan 8.150 nan 0.000 0.424 353 V N 3.346 123.303 119.914 0.072 0.000 2.326 353 V HA 0.265 4.385 4.120 0.000 0.000 0.281 353 V C -0.100 175.979 176.094 -0.026 0.000 1.015 353 V CA -0.536 61.768 62.300 0.007 0.000 0.823 353 V CB 1.096 32.884 31.823 -0.059 0.000 1.009 353 V HN 0.857 nan 8.190 nan 0.000 0.436 354 K N 5.747 126.130 120.400 -0.028 0.000 2.258 354 K HA 0.642 4.962 4.320 0.000 0.000 0.284 354 K C -0.821 175.710 176.600 -0.116 0.000 1.051 354 K CA -0.154 56.090 56.287 -0.071 0.000 0.923 354 K CB 1.377 33.846 32.500 -0.053 0.000 1.046 354 K HN 0.536 nan 8.250 nan 0.000 0.474 355 I N 2.469 122.943 120.570 -0.161 0.000 2.436 355 I HA 0.190 4.360 4.170 0.000 0.000 0.289 355 I C 0.409 176.413 176.117 -0.188 0.000 1.010 355 I CA -0.666 60.531 61.300 -0.171 0.000 1.098 355 I CB 2.076 39.970 38.000 -0.177 0.000 1.266 355 I HN 0.702 nan 8.210 nan 0.000 0.434 356 T N 2.974 117.438 114.554 -0.149 0.000 2.919 356 T HA 0.594 4.944 4.350 0.000 0.000 0.282 356 T C -0.386 174.250 174.700 -0.106 0.000 1.020 356 T CA -0.809 61.210 62.100 -0.136 0.000 0.994 356 T CB 1.610 70.418 68.868 -0.100 0.000 1.180 356 T HN 0.249 nan 8.240 nan 0.000 0.566 357 L N 1.056 122.228 121.223 -0.085 0.000 2.439 357 L HA 0.639 4.979 4.340 0.000 0.000 0.269 357 L C -0.355 176.484 176.870 -0.052 0.000 1.179 357 L CA -0.436 54.367 54.840 -0.062 0.000 0.828 357 L CB 0.589 42.621 42.059 -0.045 0.000 1.106 357 L HN 0.790 nan 8.230 nan 0.000 0.467 358 L N 0.000 121.194 121.223 -0.048 0.000 2.949 358 L HA 0.000 4.340 4.340 0.000 0.000 0.249 358 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 358 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502