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 3dlw_1_A DATA FIRST_RESID 24 DATA SEQUENCE LGLASANVDF AFSLYKQLVL KAPDKNVIFS PLSISTALAF LSLGAHNTTL DATA SEQUENCE TEILKGLKFN LTETSEAEIH QSFQHLLRTL NQSSDELQLS MGNAMFVKEQ DATA SEQUENCE LSLLDRFTED AKRLYGSEAF ATDFQDSAAA KKLINDYVKN GTRGKITDLI DATA SEQUENCE KDLDSQTMMV LVNYIFFKAK WEMPFDPQDT HQSRFYLSKK KWVMVPMMSL DATA SEQUENCE HHLTIPYFRD EELSCTVVEL KYTGNASALF ILPDQDKMEE VEAMLLPETL DATA SEQUENCE KRWRDSLEFR EIGELYLPKF SISRDYNLND ILLQLGIEEA FTSKADLSGI DATA SEQUENCE TGARNLAVSQ VVHKAVLDVF EEGTEASXXX XXXXXXXXXX XXXXTITRFN DATA SEQUENCE RPFLMIIVPT DTQNIFFMSK VTNPKQA 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.844 176.870 -0.044 0.000 1.165 24 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 24 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 25 G N 0.568 109.351 108.800 -0.028 0.000 3.609 25 G HA2 0.486 4.445 3.960 -0.001 0.000 0.280 25 G HA3 0.486 4.445 3.960 -0.001 0.000 0.280 25 G C 1.009 175.905 174.900 -0.008 0.000 1.155 25 G CA 0.041 45.128 45.100 -0.022 0.000 0.876 25 G HN 0.196 nan 8.290 nan 0.000 0.535 26 L N -0.157 121.064 121.223 -0.003 0.000 2.354 26 L HA 0.238 4.577 4.340 -0.001 0.000 0.212 26 L C 2.923 179.756 176.870 -0.063 0.000 1.091 26 L CA 0.818 55.694 54.840 0.060 0.000 0.828 26 L CB 0.045 42.149 42.059 0.074 0.000 0.973 26 L HN 0.194 nan 8.230 nan 0.000 0.461 27 A N -0.352 122.411 122.820 -0.096 0.000 1.969 27 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 27 A C 2.494 179.999 177.584 -0.131 0.000 1.169 27 A CA 1.764 53.725 52.037 -0.127 0.000 0.635 27 A CB -0.467 18.465 19.000 -0.114 0.000 0.810 27 A HN 0.306 nan 8.150 nan 0.000 0.445 28 S N -0.041 115.597 115.700 -0.104 0.000 2.356 28 S HA -0.090 4.379 4.470 -0.001 0.000 0.223 28 S C 2.336 176.858 174.600 -0.130 0.000 1.032 28 S CA 1.244 59.387 58.200 -0.095 0.000 1.005 28 S CB -0.463 62.699 63.200 -0.063 0.000 0.867 28 S HN 0.801 nan 8.310 nan 0.000 0.449 29 A N 2.499 125.200 122.820 -0.198 0.000 1.908 29 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 29 A C 1.920 179.311 177.584 -0.322 0.000 1.181 29 A CA 1.812 53.630 52.037 -0.364 0.000 0.627 29 A CB -0.778 17.744 19.000 -0.797 0.000 0.818 29 A HN 0.458 nan 8.150 nan 0.000 0.445 30 N N 0.020 118.557 118.700 -0.271 0.000 2.120 30 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 30 N C 1.662 177.117 175.510 -0.091 0.000 1.024 30 N CA 1.581 54.557 53.050 -0.123 0.000 0.852 30 N CB -0.620 37.806 38.487 -0.103 0.000 1.003 30 N HN 0.276 nan 8.380 nan 0.000 0.424 31 V N 1.439 121.248 119.914 -0.176 0.000 2.270 31 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 31 V C 2.157 178.095 176.094 -0.261 0.000 1.043 31 V CA 1.663 63.781 62.300 -0.303 0.000 1.014 31 V CB -0.615 31.066 31.823 -0.235 0.000 0.645 31 V HN 0.254 nan 8.190 nan 0.000 0.447 32 D N -0.125 120.226 120.400 -0.081 0.000 2.154 32 D HA -0.280 4.359 4.640 -0.001 0.000 0.190 32 D C 2.008 178.337 176.300 0.049 0.000 1.003 32 D CA 1.877 55.890 54.000 0.021 0.000 0.849 32 D CB -0.252 40.549 40.800 0.001 0.000 0.942 32 D HN 0.379 nan 8.370 nan 0.000 0.446 33 F N 1.138 121.017 119.950 -0.119 0.000 2.102 33 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 33 F C 2.244 178.023 175.800 -0.035 0.000 1.105 33 F CA 1.872 59.827 58.000 -0.076 0.000 1.239 33 F CB -0.754 38.187 39.000 -0.100 0.000 0.991 33 F HN 0.029 nan 8.300 nan 0.000 0.474 34 A N 0.370 123.095 122.820 -0.159 0.000 1.859 34 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 34 A C 2.090 179.622 177.584 -0.087 0.000 1.198 34 A CA 2.203 54.107 52.037 -0.222 0.000 0.629 34 A CB -1.576 17.146 19.000 -0.463 0.000 0.830 34 A HN 0.405 nan 8.150 nan 0.000 0.446 35 F N 0.682 120.642 119.950 0.017 0.000 2.259 35 F HA -0.045 4.481 4.527 -0.002 0.000 0.298 35 F C 2.780 178.602 175.800 0.037 0.000 1.088 35 F CA 0.922 58.951 58.000 0.049 0.000 1.358 35 F CB -0.945 38.052 39.000 -0.005 0.000 1.040 35 F HN 0.126 nan 8.300 nan 0.000 0.505 36 S N 0.399 116.162 115.700 0.106 0.000 2.368 36 S HA -0.166 4.303 4.470 -0.001 0.000 0.225 36 S C 2.055 176.587 174.600 -0.114 0.000 1.030 36 S CA 1.086 59.285 58.200 -0.000 0.000 0.999 36 S CB -0.618 62.567 63.200 -0.025 0.000 0.844 36 S HN 0.255 nan 8.310 nan 0.000 0.459 37 L N 0.650 121.699 121.223 -0.290 0.000 2.027 37 L HA 0.006 4.345 4.340 -0.001 0.000 0.206 37 L C 2.023 178.665 176.870 -0.379 0.000 1.074 37 L CA 1.637 56.214 54.840 -0.438 0.000 0.745 37 L CB -0.956 40.669 42.059 -0.722 0.000 0.898 37 L HN 0.378 nan 8.230 nan 0.000 0.433 38 Y N 0.537 120.665 120.300 -0.287 0.000 2.114 38 Y HA -0.353 4.196 4.550 -0.001 0.000 0.282 38 Y C 2.413 178.239 175.900 -0.123 0.000 1.165 38 Y CA 2.328 60.331 58.100 -0.162 0.000 1.148 38 Y CB -0.138 38.472 38.460 0.250 0.000 0.972 38 Y HN 0.169 nan 8.280 nan 0.000 0.504 39 K N -0.447 119.943 120.400 -0.016 0.000 2.097 39 K HA -0.201 4.118 4.320 -0.001 0.000 0.206 39 K C 2.121 178.604 176.600 -0.194 0.000 1.049 39 K CA 1.457 57.685 56.287 -0.098 0.000 0.933 39 K CB -0.122 32.395 32.500 0.028 0.000 0.717 39 K HN 0.389 nan 8.250 nan 0.000 0.442 40 Q N 0.683 120.358 119.800 -0.208 0.000 2.083 40 Q HA -0.056 4.283 4.340 -0.001 0.000 0.198 40 Q C 2.263 178.101 176.000 -0.269 0.000 0.969 40 Q CA 1.156 56.834 55.803 -0.209 0.000 0.838 40 Q CB -0.214 28.402 28.738 -0.202 0.000 0.900 40 Q HN 0.353 nan 8.270 nan 0.000 0.436 41 L N -0.079 120.902 121.223 -0.403 0.000 2.042 41 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 41 L C 2.441 179.114 176.870 -0.327 0.000 1.076 41 L CA 0.878 55.447 54.840 -0.453 0.000 0.749 41 L CB -0.651 40.977 42.059 -0.718 0.000 0.893 41 L HN 0.022 nan 8.230 nan 0.000 0.432 42 V N -0.047 119.624 119.914 -0.405 0.000 2.427 42 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 42 V C 2.376 178.367 176.094 -0.173 0.000 1.051 42 V CA 1.481 63.590 62.300 -0.317 0.000 1.048 42 V CB -0.304 31.264 31.823 -0.425 0.000 0.666 42 V HN 0.347 nan 8.190 nan 0.000 0.456 43 L N -0.155 120.975 121.223 -0.156 0.000 2.131 43 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 43 L C 2.548 179.372 176.870 -0.076 0.000 1.092 43 L CA 1.401 56.183 54.840 -0.097 0.000 0.759 43 L CB -0.422 41.584 42.059 -0.088 0.000 0.903 43 L HN 0.278 nan 8.230 nan 0.000 0.435 44 K N 0.786 121.133 120.400 -0.087 0.000 2.155 44 K HA 0.003 4.323 4.320 -0.001 0.000 0.203 44 K C 0.545 177.129 176.600 -0.026 0.000 1.052 44 K CA 1.187 57.443 56.287 -0.052 0.000 0.948 44 K CB 0.142 32.612 32.500 -0.050 0.000 0.728 44 K HN 0.162 nan 8.250 nan 0.000 0.448 45 A N 0.408 123.210 122.820 -0.031 0.000 3.266 45 A HA 0.394 4.714 4.320 -0.001 0.000 0.310 45 A C -2.248 175.324 177.584 -0.019 0.000 1.066 45 A CA -1.151 50.882 52.037 -0.007 0.000 0.839 45 A CB 0.684 19.701 19.000 0.028 0.000 1.192 45 A HN 0.031 nan 8.150 nan 0.000 0.496 46 P HA -0.194 nan 4.420 nan 0.000 0.220 46 P C 0.326 177.625 177.300 -0.003 0.000 1.155 46 P CA 1.658 64.745 63.100 -0.021 0.000 0.880 46 P CB 0.299 31.993 31.700 -0.010 0.000 0.790 47 D N -2.171 118.236 120.400 0.012 0.000 2.623 47 D HA 0.102 4.741 4.640 -0.001 0.000 0.252 47 D C 0.217 176.539 176.300 0.036 0.000 1.294 47 D CA 0.090 54.108 54.000 0.030 0.000 0.824 47 D CB 0.379 41.200 40.800 0.036 0.000 1.070 47 D HN 0.112 nan 8.370 nan 0.000 0.487 48 K N 0.747 121.164 120.400 0.030 0.000 2.123 48 K HA 0.333 4.652 4.320 -0.001 0.000 0.248 48 K C 0.297 176.924 176.600 0.045 0.000 0.969 48 K CA -0.817 55.492 56.287 0.037 0.000 0.882 48 K CB 1.095 33.619 32.500 0.041 0.000 1.080 48 K HN -0.158 nan 8.250 nan 0.000 0.441 49 N N 0.384 119.109 118.700 0.042 0.000 2.454 49 N HA 0.075 4.814 4.740 -0.001 0.000 0.254 49 N C -0.547 175.036 175.510 0.122 0.000 1.228 49 N CA -0.014 53.063 53.050 0.045 0.000 0.900 49 N CB 0.500 38.995 38.487 0.014 0.000 1.089 49 N HN 0.127 nan 8.380 nan 0.000 0.449 50 V N 2.727 122.745 119.914 0.174 0.000 2.628 50 V HA 0.576 4.696 4.120 -0.001 0.000 0.306 50 V C -0.330 175.997 176.094 0.388 0.000 1.045 50 V CA -0.769 61.719 62.300 0.313 0.000 0.905 50 V CB 1.745 33.748 31.823 0.300 0.000 0.997 50 V HN 0.524 nan 8.190 nan 0.000 0.436 51 I N 6.249 127.141 120.570 0.536 0.000 2.667 51 I HA 0.752 4.921 4.170 -0.001 0.000 0.288 51 I C -1.532 175.055 176.117 0.784 0.000 1.267 51 I CA -0.473 61.149 61.300 0.536 0.000 1.055 51 I CB 1.613 39.837 38.000 0.373 0.000 1.294 51 I HN 0.573 nan 8.210 nan 0.000 0.429 52 F N 3.977 124.200 119.950 0.456 0.000 2.719 52 F HA 0.671 5.197 4.527 -0.002 0.000 0.309 52 F C -1.294 174.730 175.800 0.374 0.000 1.138 52 F CA -1.145 57.169 58.000 0.524 0.000 0.943 52 F CB 1.051 40.215 39.000 0.273 0.000 1.304 52 F HN 0.349 nan 8.300 nan 0.000 0.445 53 S N 3.694 119.575 115.700 0.301 0.000 2.464 53 S HA 0.407 4.876 4.470 -0.001 0.000 0.313 53 S C -1.614 172.914 174.600 -0.120 0.000 1.078 53 S CA -1.572 56.526 58.200 -0.169 0.000 1.096 53 S CB 0.353 63.423 63.200 -0.217 0.000 1.032 53 S HN 0.555 nan 8.310 nan 0.000 0.498 54 P HA -0.120 nan 4.420 nan 0.000 0.218 54 P C 1.488 178.858 177.300 0.117 0.000 1.148 54 P CA 0.474 63.578 63.100 0.008 0.000 0.822 54 P CB 0.121 31.748 31.700 -0.121 0.000 0.784 55 L N 0.013 121.248 121.223 0.020 0.000 2.141 55 L HA -0.034 4.305 4.340 -0.001 0.000 0.209 55 L C 2.634 179.603 176.870 0.164 0.000 1.094 55 L CA 1.777 56.685 54.840 0.114 0.000 0.763 55 L CB -1.597 40.517 42.059 0.091 0.000 0.908 55 L HN -0.082 nan 8.230 nan 0.000 0.437 56 S N -0.815 114.962 115.700 0.128 0.000 2.382 56 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 56 S C 1.982 176.711 174.600 0.213 0.000 1.027 56 S CA 1.539 59.848 58.200 0.182 0.000 0.991 56 S CB -0.316 63.045 63.200 0.268 0.000 0.823 56 S HN 0.500 nan 8.310 nan 0.000 0.469 57 I N 0.775 121.479 120.570 0.224 0.000 2.233 57 I HA -0.087 4.083 4.170 -0.001 0.000 0.243 57 I C 2.544 178.778 176.117 0.194 0.000 1.093 57 I CA 0.959 62.406 61.300 0.246 0.000 1.380 57 I CB -0.520 37.659 38.000 0.298 0.000 1.067 57 I HN 0.244 nan 8.210 nan 0.000 0.413 58 S N 0.453 116.280 115.700 0.210 0.000 2.370 58 S HA -0.179 4.291 4.470 -0.001 0.000 0.226 58 S C 2.045 176.609 174.600 -0.060 0.000 1.033 58 S CA 2.081 60.316 58.200 0.059 0.000 1.011 58 S CB -0.486 62.868 63.200 0.256 0.000 0.852 58 S HN 0.465 nan 8.310 nan 0.000 0.457 59 T N 2.189 116.746 114.554 0.004 0.000 2.857 59 T HA 0.101 4.450 4.350 -0.001 0.000 0.266 59 T C 2.200 176.828 174.700 -0.120 0.000 1.048 59 T CA 1.002 62.991 62.100 -0.186 0.000 1.139 59 T CB -0.461 68.461 68.868 0.090 0.000 0.874 59 T HN 0.454 nan 8.240 nan 0.000 0.455 60 A N 1.455 124.289 122.820 0.024 0.000 1.883 60 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 60 A C 2.287 179.879 177.584 0.014 0.000 1.186 60 A CA 1.244 53.338 52.037 0.096 0.000 0.624 60 A CB -0.847 18.250 19.000 0.162 0.000 0.822 60 A HN 0.459 nan 8.150 nan 0.000 0.444 61 L N -1.051 120.150 121.223 -0.037 0.000 2.072 61 L HA -0.133 4.207 4.340 -0.001 0.000 0.205 61 L C 3.119 179.910 176.870 -0.132 0.000 1.079 61 L CA 0.905 55.700 54.840 -0.074 0.000 0.752 61 L CB -0.592 41.422 42.059 -0.075 0.000 0.906 61 L HN 0.444 nan 8.230 nan 0.000 0.436 62 A N 0.114 122.801 122.820 -0.222 0.000 1.908 62 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 62 A C 2.173 179.632 177.584 -0.208 0.000 1.181 62 A CA 1.636 53.527 52.037 -0.245 0.000 0.627 62 A CB -0.846 17.736 19.000 -0.696 0.000 0.818 62 A HN 0.402 nan 8.150 nan 0.000 0.445 63 F N 0.444 119.992 119.950 -0.670 0.000 2.126 63 F HA -0.149 4.378 4.527 -0.002 0.000 0.299 63 F C 1.818 177.375 175.800 -0.405 0.000 1.096 63 F CA 1.543 58.958 58.000 -0.975 0.000 1.255 63 F CB -0.670 37.832 39.000 -0.830 0.000 0.997 63 F HN 0.204 nan 8.300 nan 0.000 0.479 64 L N 0.791 121.789 121.223 -0.376 0.000 2.012 64 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 64 L C 2.704 179.458 176.870 -0.193 0.000 1.073 64 L CA 2.425 57.068 54.840 -0.327 0.000 0.748 64 L CB -1.350 40.580 42.059 -0.214 0.000 0.891 64 L HN 0.334 nan 8.230 nan 0.000 0.431 65 S N -1.131 114.501 115.700 -0.112 0.000 2.465 65 S HA -0.202 4.267 4.470 -0.001 0.000 0.241 65 S C 2.009 176.625 174.600 0.028 0.000 1.000 65 S CA 1.169 59.348 58.200 -0.035 0.000 0.964 65 S CB -0.978 62.223 63.200 0.001 0.000 0.763 65 S HN 0.397 nan 8.310 nan 0.000 0.512 66 L N 2.028 123.268 121.223 0.029 0.000 2.127 66 L HA 0.127 4.467 4.340 -0.001 0.000 0.211 66 L C 2.298 179.215 176.870 0.078 0.000 1.089 66 L CA 1.800 56.627 54.840 -0.021 0.000 0.757 66 L CB -1.028 40.943 42.059 -0.146 0.000 0.899 66 L HN 0.516 nan 8.230 nan 0.000 0.434 67 G N -2.037 106.815 108.800 0.087 0.000 3.088 67 G HA2 0.412 4.371 3.960 -0.001 0.000 0.217 67 G HA3 0.412 4.371 3.960 -0.001 0.000 0.217 67 G C 0.412 175.150 174.900 -0.270 0.000 1.159 67 G CA 0.390 45.401 45.100 -0.148 0.000 0.760 67 G HN 0.486 nan 8.290 nan 0.000 0.550 68 A N -0.171 122.493 122.820 -0.261 0.000 2.281 68 A HA 0.849 5.168 4.320 -0.001 0.000 0.329 68 A C -0.908 176.441 177.584 -0.392 0.000 1.122 68 A CA -0.561 51.331 52.037 -0.242 0.000 0.850 68 A CB 1.111 20.026 19.000 -0.141 0.000 1.207 68 A HN 0.417 nan 8.150 nan 0.000 0.495 69 H N -0.141 118.912 119.070 -0.028 0.000 2.985 69 H HA 0.423 4.979 4.556 -0.001 0.000 0.360 69 H C 0.281 175.602 175.328 -0.012 0.000 1.221 69 H CA -0.309 55.731 56.048 -0.014 0.000 1.121 69 H CB 1.264 31.014 29.762 -0.020 0.000 1.854 69 H HN 0.871 nan 8.280 nan 0.000 0.551 70 N N -0.733 118.059 118.700 0.154 0.000 1.188 70 N HA -0.266 4.473 4.740 -0.001 0.000 0.128 70 N C 1.120 176.659 175.510 0.049 0.000 0.759 70 N CA 1.928 55.025 53.050 0.077 0.000 0.905 70 N CB -1.393 37.128 38.487 0.056 0.000 1.156 70 N HN 0.662 nan 8.380 nan 0.000 0.553 71 T N 0.721 115.296 114.554 0.036 0.000 2.867 71 T HA -0.058 4.291 4.350 -0.001 0.000 0.268 71 T C 1.782 176.496 174.700 0.022 0.000 1.057 71 T CA 2.123 64.240 62.100 0.028 0.000 1.136 71 T CB -0.517 68.366 68.868 0.024 0.000 0.874 71 T HN 0.542 nan 8.240 nan 0.000 0.466 72 T N 2.396 116.958 114.554 0.014 0.000 2.777 72 T HA -0.014 4.335 4.350 -0.001 0.000 0.266 72 T C 1.870 176.562 174.700 -0.015 0.000 1.040 72 T CA 0.732 62.826 62.100 -0.009 0.000 1.141 72 T CB -0.427 68.421 68.868 -0.033 0.000 0.868 72 T HN 0.122 nan 8.240 nan 0.000 0.444 73 L N 1.130 122.348 121.223 -0.008 0.000 2.046 73 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 73 L C 2.476 179.350 176.870 0.006 0.000 1.077 73 L CA 1.852 56.684 54.840 -0.014 0.000 0.747 73 L CB -1.264 40.788 42.059 -0.011 0.000 0.896 73 L HN 0.169 nan 8.230 nan 0.000 0.432 74 T N -0.578 113.988 114.554 0.021 0.000 2.708 74 T HA -0.172 4.177 4.350 -0.001 0.000 0.266 74 T C 1.714 176.437 174.700 0.038 0.000 1.037 74 T CA 1.674 63.792 62.100 0.030 0.000 1.146 74 T CB -0.179 68.709 68.868 0.033 0.000 0.865 74 T HN 0.444 nan 8.240 nan 0.000 0.435 75 E N 0.331 120.553 120.200 0.036 0.000 2.153 75 E HA -0.071 4.279 4.350 -0.001 0.000 0.194 75 E C 2.112 178.742 176.600 0.051 0.000 0.988 75 E CA 0.843 57.272 56.400 0.047 0.000 0.811 75 E CB -0.216 29.513 29.700 0.050 0.000 0.746 75 E HN 0.497 nan 8.360 nan 0.000 0.466 76 I N 0.653 121.242 120.570 0.031 0.000 2.233 76 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 76 I C 2.247 178.392 176.117 0.048 0.000 1.093 76 I CA 0.883 62.196 61.300 0.022 0.000 1.380 76 I CB -0.119 37.871 38.000 -0.016 0.000 1.067 76 I HN 0.098 nan 8.210 nan 0.000 0.413 77 L N 0.385 121.648 121.223 0.066 0.000 2.027 77 L HA -0.179 4.160 4.340 -0.001 0.000 0.206 77 L C 2.531 179.528 176.870 0.213 0.000 1.074 77 L CA 1.469 56.401 54.840 0.153 0.000 0.745 77 L CB -0.586 41.505 42.059 0.054 0.000 0.898 77 L HN 0.132 nan 8.230 nan 0.000 0.433 78 K N 0.186 120.661 120.400 0.124 0.000 2.097 78 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 78 K C 2.147 178.796 176.600 0.083 0.000 1.049 78 K CA 1.273 57.622 56.287 0.103 0.000 0.933 78 K CB -0.510 32.034 32.500 0.075 0.000 0.717 78 K HN 0.391 nan 8.250 nan 0.000 0.442 79 G N 1.403 110.250 108.800 0.078 0.000 2.422 79 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 79 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 79 G C 1.348 176.278 174.900 0.050 0.000 1.146 79 G CA 0.566 45.719 45.100 0.088 0.000 0.769 79 G HN 0.137 nan 8.290 nan 0.000 0.547 80 L N -0.510 120.663 121.223 -0.082 0.000 2.622 80 L HA 0.073 4.412 4.340 -0.001 0.000 0.233 80 L C 0.981 177.636 176.870 -0.358 0.000 1.156 80 L CA 0.392 54.998 54.840 -0.390 0.000 0.866 80 L CB 0.048 41.992 42.059 -0.191 0.000 0.980 80 L HN 0.085 nan 8.230 nan 0.000 0.448 81 K N -1.853 118.465 120.400 -0.138 0.000 3.399 81 K HA -0.161 4.158 4.320 -0.001 0.000 0.298 81 K C -0.395 176.070 176.600 -0.226 0.000 1.326 81 K CA 0.568 56.779 56.287 -0.126 0.000 0.874 81 K CB -2.449 30.008 32.500 -0.073 0.000 1.403 81 K HN 0.118 nan 8.250 nan 0.000 0.492 82 F N 1.453 121.403 119.950 -0.001 0.000 2.389 82 F HA 0.261 4.787 4.527 -0.001 0.000 0.337 82 F C 1.303 177.101 175.800 -0.003 0.000 1.112 82 F CA -0.690 57.304 58.000 -0.010 0.000 1.192 82 F CB 0.490 39.479 39.000 -0.019 0.000 1.185 82 F HN -0.065 nan 8.300 nan 0.000 0.552 83 N N 2.828 121.641 118.700 0.188 0.000 2.457 83 N HA 0.241 4.980 4.740 -0.001 0.000 0.250 83 N C 0.242 175.806 175.510 0.091 0.000 0.982 83 N CA -0.212 52.901 53.050 0.105 0.000 0.941 83 N CB 0.586 39.111 38.487 0.064 0.000 1.120 83 N HN 0.627 nan 8.380 nan 0.000 0.505 84 L N 1.890 123.156 121.223 0.071 0.000 2.551 84 L HA -0.026 4.313 4.340 -0.001 0.000 0.228 84 L C 1.342 178.228 176.870 0.027 0.000 1.153 84 L CA 0.601 55.465 54.840 0.040 0.000 0.851 84 L CB -0.496 41.584 42.059 0.034 0.000 0.959 84 L HN 0.553 nan 8.230 nan 0.000 0.451 85 T N -0.032 114.540 114.554 0.029 0.000 2.867 85 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 85 T C 1.553 176.262 174.700 0.016 0.000 1.057 85 T CA 1.677 63.789 62.100 0.020 0.000 1.136 85 T CB -0.050 68.830 68.868 0.020 0.000 0.874 85 T HN 0.641 nan 8.240 nan 0.000 0.466 86 E N 0.998 121.210 120.200 0.020 0.000 2.514 86 E HA 0.089 4.438 4.350 -0.001 0.000 0.215 86 E C 0.233 176.837 176.600 0.007 0.000 0.946 86 E CA -0.063 56.344 56.400 0.013 0.000 1.038 86 E CB 0.500 30.209 29.700 0.015 0.000 1.069 86 E HN 0.420 nan 8.360 nan 0.000 0.503 87 T N 0.025 114.584 114.554 0.008 0.000 3.011 87 T HA 0.429 4.778 4.350 -0.001 0.000 0.303 87 T C -0.081 174.594 174.700 -0.042 0.000 0.997 87 T CA -0.548 61.540 62.100 -0.019 0.000 1.007 87 T CB 1.710 70.567 68.868 -0.019 0.000 1.017 87 T HN 0.140 nan 8.240 nan 0.000 0.443 88 S N 2.009 117.681 115.700 -0.047 0.000 2.661 88 S HA 0.313 4.782 4.470 -0.001 0.000 0.265 88 S C 1.279 175.828 174.600 -0.086 0.000 1.225 88 S CA -0.239 57.934 58.200 -0.044 0.000 0.986 88 S CB 1.115 64.305 63.200 -0.017 0.000 1.008 88 S HN 0.936 nan 8.310 nan 0.000 0.565 89 E N 0.661 120.828 120.200 -0.055 0.000 2.058 89 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 89 E C 2.142 178.740 176.600 -0.004 0.000 0.997 89 E CA 1.401 57.764 56.400 -0.061 0.000 0.801 89 E CB -0.754 28.971 29.700 0.041 0.000 0.746 89 E HN 0.788 nan 8.360 nan 0.000 0.450 90 A N 0.807 123.662 122.820 0.058 0.000 1.933 90 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 90 A C 1.939 179.544 177.584 0.035 0.000 1.175 90 A CA 1.814 53.906 52.037 0.092 0.000 0.628 90 A CB -0.568 18.464 19.000 0.054 0.000 0.814 90 A HN 0.393 nan 8.150 nan 0.000 0.444 91 E N -0.391 119.791 120.200 -0.031 0.000 2.106 91 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 91 E C 1.831 178.360 176.600 -0.118 0.000 0.984 91 E CA 1.059 57.421 56.400 -0.063 0.000 0.806 91 E CB -0.253 29.405 29.700 -0.069 0.000 0.750 91 E HN 0.708 nan 8.360 nan 0.000 0.458 92 I N 0.867 121.304 120.570 -0.223 0.000 2.252 92 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 92 I C 2.286 178.322 176.117 -0.135 0.000 1.102 92 I CA 1.018 62.091 61.300 -0.379 0.000 1.385 92 I CB -0.302 37.249 38.000 -0.748 0.000 1.064 92 I HN 0.204 nan 8.210 nan 0.000 0.414 93 H N 0.574 119.662 119.070 0.029 0.000 2.423 93 H HA -0.118 4.437 4.556 -0.001 0.000 0.297 93 H C 2.204 177.520 175.328 -0.019 0.000 1.075 93 H CA 1.196 57.291 56.048 0.079 0.000 1.342 93 H CB -0.153 29.652 29.762 0.072 0.000 1.395 93 H HN 0.488 nan 8.280 nan 0.000 0.530 94 Q N -0.037 119.810 119.800 0.077 0.000 2.079 94 Q HA -0.109 4.230 4.340 -0.001 0.000 0.200 94 Q C 2.594 178.597 176.000 0.005 0.000 0.974 94 Q CA 1.336 57.151 55.803 0.020 0.000 0.840 94 Q CB 0.017 28.756 28.738 0.002 0.000 0.898 94 Q HN 0.204 nan 8.270 nan 0.000 0.430 95 S N -0.065 115.608 115.700 -0.044 0.000 2.359 95 S HA -0.174 4.295 4.470 -0.001 0.000 0.224 95 S C 1.623 176.161 174.600 -0.102 0.000 1.035 95 S CA 1.195 59.329 58.200 -0.110 0.000 1.018 95 S CB -0.223 62.850 63.200 -0.212 0.000 0.876 95 S HN 0.330 nan 8.310 nan 0.000 0.448 96 F N 1.712 121.641 119.950 -0.036 0.000 2.186 96 F HA 0.036 4.562 4.527 -0.001 0.000 0.299 96 F C 2.710 178.419 175.800 -0.151 0.000 1.090 96 F CA 1.425 59.392 58.000 -0.054 0.000 1.307 96 F CB -0.652 38.329 39.000 -0.032 0.000 1.019 96 F HN 0.333 nan 8.300 nan 0.000 0.489 97 Q N -0.629 119.147 119.800 -0.041 0.000 2.050 97 Q HA -0.266 4.074 4.340 -0.001 0.000 0.202 97 Q C 2.418 178.408 176.000 -0.018 0.000 0.980 97 Q CA 1.718 57.458 55.803 -0.106 0.000 0.840 97 Q CB -0.427 28.245 28.738 -0.110 0.000 0.898 97 Q HN 0.469 nan 8.270 nan 0.000 0.424 98 H N 0.342 119.377 119.070 -0.057 0.000 2.389 98 H HA -0.112 4.444 4.556 -0.001 0.000 0.299 98 H C 2.129 177.442 175.328 -0.026 0.000 1.081 98 H CA 1.381 57.404 56.048 -0.042 0.000 1.345 98 H CB -0.064 29.671 29.762 -0.045 0.000 1.393 98 H HN 0.341 nan 8.280 nan 0.000 0.520 99 L N 0.369 121.650 121.223 0.097 0.000 2.046 99 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 99 L C 2.534 179.425 176.870 0.034 0.000 1.077 99 L CA 0.807 55.690 54.840 0.071 0.000 0.747 99 L CB -0.217 41.874 42.059 0.053 0.000 0.896 99 L HN 0.229 nan 8.230 nan 0.000 0.432 100 L N -0.680 120.557 121.223 0.023 0.000 2.131 100 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 100 L C 2.704 179.548 176.870 -0.044 0.000 1.092 100 L CA 1.149 55.988 54.840 -0.001 0.000 0.759 100 L CB -0.379 41.668 42.059 -0.021 0.000 0.903 100 L HN 0.221 nan 8.230 nan 0.000 0.435 101 R N -1.024 119.423 120.500 -0.089 0.000 2.115 101 R HA -0.071 4.268 4.340 -0.001 0.000 0.226 101 R C 2.115 178.352 176.300 -0.105 0.000 1.100 101 R CA 1.589 57.621 56.100 -0.113 0.000 0.980 101 R CB -0.437 29.760 30.300 -0.173 0.000 0.875 101 R HN 0.267 nan 8.270 nan 0.000 0.445 102 T N 1.075 115.560 114.554 -0.114 0.000 3.023 102 T HA 0.057 4.406 4.350 -0.001 0.000 0.266 102 T C 1.727 176.431 174.700 0.008 0.000 1.093 102 T CA 0.695 62.761 62.100 -0.058 0.000 1.129 102 T CB 0.102 68.949 68.868 -0.034 0.000 0.899 102 T HN 0.107 nan 8.240 nan 0.000 0.491 103 L N 0.509 121.740 121.223 0.012 0.000 2.121 103 L HA 0.064 4.403 4.340 -0.001 0.000 0.200 103 L C 2.563 179.421 176.870 -0.018 0.000 1.077 103 L CA 0.620 55.464 54.840 0.006 0.000 0.766 103 L CB -0.536 41.521 42.059 -0.003 0.000 0.931 103 L HN 0.109 nan 8.230 nan 0.000 0.452 104 N N 0.403 119.091 118.700 -0.021 0.000 2.007 104 N HA -0.155 4.584 4.740 -0.001 0.000 0.197 104 N C 0.712 176.221 175.510 -0.003 0.000 1.050 104 N CA 1.034 54.078 53.050 -0.011 0.000 0.856 104 N CB -0.391 38.087 38.487 -0.014 0.000 1.050 104 N HN 0.355 nan 8.380 nan 0.000 0.423 105 Q N 0.257 120.050 119.800 -0.011 0.000 2.274 105 Q HA 0.102 4.441 4.340 -0.001 0.000 0.280 105 Q C 0.271 176.271 176.000 -0.000 0.000 1.047 105 Q CA 0.399 56.198 55.803 -0.007 0.000 0.907 105 Q CB 1.176 29.904 28.738 -0.016 0.000 1.171 105 Q HN 0.210 nan 8.270 nan 0.000 0.381 106 S N 0.908 116.611 115.700 0.005 0.000 2.138 106 S HA -0.064 4.405 4.470 -0.001 0.000 0.214 106 S C 0.116 174.720 174.600 0.007 0.000 0.829 106 S CA 0.040 58.243 58.200 0.006 0.000 1.385 106 S CB 0.041 63.243 63.200 0.005 0.000 0.905 106 S HN 0.607 nan 8.310 nan 0.000 0.374 107 S N 2.952 118.657 115.700 0.008 0.000 3.545 107 S HA -0.107 4.363 4.470 -0.001 0.000 0.421 107 S C 0.903 175.503 174.600 -0.001 0.000 1.160 107 S CA 1.038 59.243 58.200 0.007 0.000 1.002 107 S CB 0.143 63.351 63.200 0.014 0.000 0.703 107 S HN 0.622 nan 8.310 nan 0.000 0.505 108 D N 3.867 124.267 120.400 0.000 0.000 2.264 108 D HA -0.197 4.442 4.640 -0.001 0.000 0.208 108 D C 1.617 177.907 176.300 -0.017 0.000 0.966 108 D CA 1.495 55.493 54.000 -0.004 0.000 0.864 108 D CB -0.379 40.422 40.800 0.002 0.000 0.933 108 D HN 0.901 nan 8.370 nan 0.000 0.499 109 E N 0.287 120.478 120.200 -0.016 0.000 2.204 109 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 109 E C 0.708 177.270 176.600 -0.064 0.000 0.989 109 E CA 0.351 56.736 56.400 -0.024 0.000 0.824 109 E CB -0.172 29.527 29.700 -0.003 0.000 0.756 109 E HN 0.457 nan 8.360 nan 0.000 0.477 110 L N 0.880 122.055 121.223 -0.080 0.000 2.439 110 L HA 0.302 4.641 4.340 -0.001 0.000 0.270 110 L C -1.365 175.405 176.870 -0.168 0.000 0.972 110 L CA -0.687 54.051 54.840 -0.170 0.000 0.836 110 L CB 2.106 44.081 42.059 -0.141 0.000 1.255 110 L HN -0.149 nan 8.230 nan 0.000 0.404 111 Q N 5.371 125.017 119.800 -0.257 0.000 2.490 111 Q HA 0.382 4.721 4.340 -0.001 0.000 0.226 111 Q C -1.137 174.720 176.000 -0.238 0.000 1.132 111 Q CA -0.424 55.280 55.803 -0.164 0.000 0.928 111 Q CB 1.416 30.112 28.738 -0.071 0.000 1.299 111 Q HN 0.491 nan 8.270 nan 0.000 0.528 112 L N 2.252 123.413 121.223 -0.103 0.000 2.333 112 L HA 0.603 4.943 4.340 -0.001 0.000 0.280 112 L C -0.817 176.052 176.870 -0.002 0.000 1.004 112 L CA -0.069 54.730 54.840 -0.068 0.000 0.820 112 L CB 1.904 43.894 42.059 -0.115 0.000 1.247 112 L HN 0.515 nan 8.230 nan 0.000 0.416 113 S N 4.731 120.465 115.700 0.057 0.000 2.533 113 S HA 0.758 5.228 4.470 -0.001 0.000 0.271 113 S C -0.944 173.657 174.600 0.002 0.000 1.143 113 S CA -0.835 57.403 58.200 0.063 0.000 0.891 113 S CB 1.364 64.665 63.200 0.168 0.000 1.105 113 S HN 0.815 nan 8.310 nan 0.000 0.468 114 M N 2.699 122.224 119.600 -0.125 0.000 2.267 114 M HA 0.700 5.179 4.480 -0.001 0.000 0.289 114 M C -0.518 175.512 176.300 -0.449 0.000 1.043 114 M CA -0.036 55.092 55.300 -0.287 0.000 0.928 114 M CB 1.667 34.188 32.600 -0.131 0.000 1.613 114 M HN 1.075 nan 8.290 nan 0.000 0.450 115 G N 2.477 110.662 108.800 -1.025 0.000 2.685 115 G HA2 0.686 4.645 3.960 -0.001 0.000 0.298 115 G HA3 0.686 4.645 3.960 -0.001 0.000 0.298 115 G C -1.582 173.094 174.900 -0.373 0.000 1.277 115 G CA -0.661 44.026 45.100 -0.687 0.000 0.986 115 G HN 0.697 nan 8.290 nan 0.000 0.487 116 N N -0.862 117.784 118.700 -0.091 0.000 2.277 116 N HA 0.707 5.446 4.740 -0.001 0.000 0.286 116 N C -0.893 174.611 175.510 -0.009 0.000 1.140 116 N CA -0.240 52.744 53.050 -0.110 0.000 0.799 116 N CB 2.428 40.619 38.487 -0.493 0.000 1.596 116 N HN 0.879 nan 8.380 nan 0.000 0.473 117 A N 1.012 123.873 122.820 0.068 0.000 2.609 117 A HA 0.813 5.132 4.320 -0.001 0.000 0.291 117 A C -1.299 176.359 177.584 0.123 0.000 1.096 117 A CA -0.715 51.311 52.037 -0.019 0.000 0.684 117 A CB 1.571 20.525 19.000 -0.077 0.000 1.282 117 A HN 0.635 nan 8.150 nan 0.000 0.412 118 M N 0.074 119.631 119.600 -0.071 0.000 2.267 118 M HA 0.769 5.248 4.480 -0.001 0.000 0.289 118 M C -2.078 174.189 176.300 -0.056 0.000 1.043 118 M CA -0.202 55.168 55.300 0.118 0.000 0.928 118 M CB 1.415 34.130 32.600 0.192 0.000 1.613 118 M HN 0.364 nan 8.290 nan 0.000 0.450 119 F N 2.671 122.710 119.950 0.149 0.000 2.404 119 F HA 0.706 5.233 4.527 0.000 0.000 0.354 119 F C -0.196 175.792 175.800 0.314 0.000 1.122 119 F CA -0.593 57.539 58.000 0.220 0.000 1.080 119 F CB 1.774 40.933 39.000 0.265 0.000 1.131 119 F HN 0.382 nan 8.300 nan 0.000 0.471 120 V N 2.656 122.776 119.914 0.344 0.000 2.914 120 V HA 0.382 4.502 4.120 -0.001 0.000 0.314 120 V C -0.200 176.064 176.094 0.283 0.000 1.084 120 V CA -1.584 60.909 62.300 0.322 0.000 0.963 120 V CB 2.101 34.023 31.823 0.165 0.000 1.025 120 V HN 0.582 nan 8.190 nan 0.000 0.432 121 K N 1.345 121.960 120.400 0.359 0.000 2.382 121 K HA 0.131 4.450 4.320 -0.001 0.000 0.275 121 K C 0.882 177.548 176.600 0.110 0.000 1.009 121 K CA 0.116 56.539 56.287 0.226 0.000 0.970 121 K CB 0.795 33.451 32.500 0.261 0.000 0.934 121 K HN 0.706 nan 8.250 nan 0.000 0.479 122 E N 1.870 122.105 120.200 0.059 0.000 2.012 122 E HA -0.237 4.112 4.350 -0.001 0.000 0.197 122 E C 1.483 178.108 176.600 0.041 0.000 1.007 122 E CA 1.838 58.261 56.400 0.039 0.000 0.816 122 E CB 0.083 29.795 29.700 0.020 0.000 0.762 122 E HN 0.589 nan 8.360 nan 0.000 0.451 123 Q N -0.099 119.724 119.800 0.039 0.000 2.369 123 Q HA -0.051 4.289 4.340 -0.001 0.000 0.206 123 Q C 0.141 176.160 176.000 0.032 0.000 0.963 123 Q CA -0.060 55.762 55.803 0.031 0.000 0.894 123 Q CB -0.051 28.703 28.738 0.027 0.000 0.965 123 Q HN 0.165 nan 8.270 nan 0.000 0.475 124 L N 1.768 123.018 121.223 0.044 0.000 2.615 124 L HA -0.008 4.331 4.340 -0.001 0.000 0.271 124 L C -0.552 176.335 176.870 0.027 0.000 1.183 124 L CA 0.664 55.525 54.840 0.035 0.000 0.933 124 L CB 0.594 42.684 42.059 0.051 0.000 1.199 124 L HN -0.196 nan 8.230 nan 0.000 0.487 125 S N 6.324 122.032 115.700 0.013 0.000 2.475 125 S HA 0.604 5.073 4.470 -0.001 0.000 0.281 125 S C -0.128 174.474 174.600 0.002 0.000 1.198 125 S CA -0.595 57.613 58.200 0.013 0.000 1.063 125 S CB 0.643 63.848 63.200 0.009 0.000 0.972 125 S HN 0.561 nan 8.310 nan 0.000 0.486 126 L N 2.899 124.133 121.223 0.019 0.000 2.358 126 L HA 0.550 4.890 4.340 -0.001 0.000 0.268 126 L C -0.141 176.753 176.870 0.040 0.000 1.032 126 L CA -1.035 53.817 54.840 0.019 0.000 0.805 126 L CB 0.516 42.627 42.059 0.086 0.000 1.253 126 L HN 0.377 nan 8.230 nan 0.000 0.452 127 L N 0.858 122.108 121.223 0.045 0.000 2.426 127 L HA 0.061 4.400 4.340 -0.001 0.000 0.271 127 L C 0.734 177.669 176.870 0.108 0.000 1.169 127 L CA -0.208 54.672 54.840 0.067 0.000 0.836 127 L CB 0.731 42.828 42.059 0.064 0.000 1.112 127 L HN 0.636 nan 8.230 nan 0.000 0.465 128 D N 0.907 121.349 120.400 0.071 0.000 2.117 128 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 128 D C 1.994 178.333 176.300 0.065 0.000 0.987 128 D CA 1.152 55.188 54.000 0.060 0.000 0.829 128 D CB 0.072 40.893 40.800 0.036 0.000 0.961 128 D HN 0.417 nan 8.370 nan 0.000 0.460 129 R N -0.083 120.460 120.500 0.072 0.000 2.133 129 R HA -0.213 4.126 4.340 -0.001 0.000 0.245 129 R C 2.090 178.440 176.300 0.084 0.000 1.137 129 R CA 1.442 57.584 56.100 0.069 0.000 0.947 129 R CB -1.097 29.253 30.300 0.082 0.000 0.865 129 R HN 0.243 nan 8.270 nan 0.000 0.437 130 F N 0.569 120.507 119.950 -0.020 0.000 2.075 130 F HA -0.146 4.380 4.527 -0.001 0.000 0.297 130 F C 2.019 177.813 175.800 -0.010 0.000 1.113 130 F CA 2.353 60.332 58.000 -0.036 0.000 1.218 130 F CB -0.746 38.220 39.000 -0.056 0.000 0.984 130 F HN 0.080 nan 8.300 nan 0.000 0.472 131 T N -0.194 114.378 114.554 0.030 0.000 2.867 131 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 131 T C 1.688 176.333 174.700 -0.091 0.000 1.057 131 T CA 1.692 63.757 62.100 -0.058 0.000 1.136 131 T CB -0.340 68.555 68.868 0.044 0.000 0.874 131 T HN 0.380 nan 8.240 nan 0.000 0.466 132 E N 0.854 121.024 120.200 -0.051 0.000 2.107 132 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 132 E C 1.901 178.461 176.600 -0.066 0.000 0.982 132 E CA 0.918 57.291 56.400 -0.045 0.000 0.809 132 E CB -0.030 29.659 29.700 -0.018 0.000 0.756 132 E HN 0.358 nan 8.360 nan 0.000 0.459 133 D N 0.498 120.843 120.400 -0.092 0.000 2.149 133 D HA -0.074 4.565 4.640 -0.001 0.000 0.201 133 D C 1.844 178.094 176.300 -0.084 0.000 0.972 133 D CA 1.130 55.072 54.000 -0.097 0.000 0.835 133 D CB -0.219 40.509 40.800 -0.120 0.000 0.966 133 D HN 0.149 nan 8.370 nan 0.000 0.476 134 A N 0.580 123.287 122.820 -0.188 0.000 1.902 134 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 134 A C 2.093 179.654 177.584 -0.038 0.000 1.181 134 A CA 1.784 53.776 52.037 -0.075 0.000 0.623 134 A CB -0.335 18.527 19.000 -0.230 0.000 0.818 134 A HN 0.071 nan 8.150 nan 0.000 0.443 135 K N -0.132 120.223 120.400 -0.075 0.000 2.031 135 K HA -0.066 4.253 4.320 -0.001 0.000 0.205 135 K C 2.248 178.815 176.600 -0.055 0.000 1.049 135 K CA 1.685 57.931 56.287 -0.067 0.000 0.939 135 K CB -0.305 32.159 32.500 -0.061 0.000 0.717 135 K HN 0.426 nan 8.250 nan 0.000 0.438 136 R N -0.137 120.333 120.500 -0.051 0.000 2.062 136 R HA -0.019 4.321 4.340 -0.001 0.000 0.231 136 R C 2.111 178.365 176.300 -0.077 0.000 1.136 136 R CA 1.655 57.723 56.100 -0.054 0.000 0.948 136 R CB -0.239 30.033 30.300 -0.046 0.000 0.845 136 R HN 0.199 nan 8.270 nan 0.000 0.430 137 L N -1.294 119.878 121.223 -0.085 0.000 2.209 137 L HA -0.016 4.323 4.340 -0.001 0.000 0.207 137 L C 1.155 177.764 176.870 -0.435 0.000 1.094 137 L CA 0.831 55.536 54.840 -0.225 0.000 0.790 137 L CB 0.080 42.015 42.059 -0.206 0.000 0.932 137 L HN 0.249 nan 8.230 nan 0.000 0.447 138 Y N -1.060 119.164 120.300 -0.127 0.000 2.527 138 Y HA 0.336 4.886 4.550 -0.001 0.000 0.247 138 Y C 1.577 177.320 175.900 -0.262 0.000 1.138 138 Y CA 0.136 58.099 58.100 -0.229 0.000 1.228 138 Y CB 0.777 38.973 38.460 -0.440 0.000 1.252 138 Y HN 0.123 nan 8.280 nan 0.000 0.531 139 G N 1.034 109.786 108.800 -0.080 0.000 2.179 139 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.257 139 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.257 139 G C 0.288 175.119 174.900 -0.115 0.000 1.010 139 G CA 0.599 45.649 45.100 -0.084 0.000 0.736 139 G HN 0.351 nan 8.290 nan 0.000 0.513 140 S N -0.293 115.303 115.700 -0.173 0.000 2.610 140 S HA 0.652 5.121 4.470 -0.001 0.000 0.273 140 S C -0.053 174.441 174.600 -0.177 0.000 1.274 140 S CA 0.390 58.462 58.200 -0.214 0.000 1.023 140 S CB 0.897 63.921 63.200 -0.293 0.000 0.962 140 S HN 0.620 nan 8.310 nan 0.000 0.523 141 E N 1.594 121.624 120.200 -0.283 0.000 2.308 141 E HA 0.663 5.012 4.350 -0.001 0.000 0.275 141 E C -0.939 175.284 176.600 -0.627 0.000 0.890 141 E CA -0.868 55.314 56.400 -0.364 0.000 0.754 141 E CB 1.104 30.609 29.700 -0.325 0.000 1.207 141 E HN 0.576 nan 8.360 nan 0.000 0.426 142 A N 2.394 124.971 122.820 -0.404 0.000 2.388 142 A HA 0.598 4.917 4.320 -0.001 0.000 0.257 142 A C -0.986 176.340 177.584 -0.430 0.000 1.095 142 A CA -0.245 51.584 52.037 -0.348 0.000 0.791 142 A CB -0.101 18.837 19.000 -0.104 0.000 1.029 142 A HN 0.429 nan 8.150 nan 0.000 0.489 143 F N 1.103 120.909 119.950 -0.239 0.000 2.460 143 F HA 0.530 5.056 4.527 -0.001 0.000 0.341 143 F C 0.748 176.467 175.800 -0.134 0.000 1.130 143 F CA -1.169 56.673 58.000 -0.264 0.000 0.962 143 F CB 1.386 40.052 39.000 -0.556 0.000 1.171 143 F HN 0.717 nan 8.300 nan 0.000 0.436 144 A N 2.808 125.694 122.820 0.111 0.000 2.545 144 A HA 0.474 4.794 4.320 -0.001 0.000 0.253 144 A C 0.150 177.736 177.584 0.004 0.000 1.074 144 A CA 0.502 52.565 52.037 0.045 0.000 0.760 144 A CB -0.463 18.552 19.000 0.025 0.000 1.005 144 A HN 0.702 nan 8.150 nan 0.000 0.506 145 T N 2.059 116.569 114.554 -0.073 0.000 2.912 145 T HA 0.389 4.739 4.350 -0.001 0.000 0.299 145 T C -1.206 173.238 174.700 -0.427 0.000 1.052 145 T CA -0.547 61.397 62.100 -0.261 0.000 0.996 145 T CB 1.591 70.222 68.868 -0.395 0.000 1.070 145 T HN 0.648 nan 8.240 nan 0.000 0.465 146 D N 1.431 121.604 120.400 -0.378 0.000 2.392 146 D HA 0.301 4.940 4.640 -0.001 0.000 0.228 146 D C -0.270 175.846 176.300 -0.306 0.000 1.074 146 D CA -0.689 53.155 54.000 -0.261 0.000 0.838 146 D CB 0.573 41.307 40.800 -0.111 0.000 1.067 146 D HN 0.356 nan 8.370 nan 0.000 0.511 147 F N 1.579 121.549 119.950 0.034 0.000 2.765 147 F HA 0.125 4.651 4.527 -0.002 0.000 0.302 147 F C 2.203 178.012 175.800 0.015 0.000 1.111 147 F CA 0.001 58.014 58.000 0.023 0.000 1.359 147 F CB 0.122 39.138 39.000 0.025 0.000 1.097 147 F HN 0.370 nan 8.300 nan 0.000 0.577 148 Q N 0.355 120.235 119.800 0.133 0.000 2.436 148 Q HA -0.057 4.282 4.340 -0.001 0.000 0.209 148 Q C -0.281 175.755 176.000 0.061 0.000 0.965 148 Q CA 0.644 56.500 55.803 0.088 0.000 0.910 148 Q CB -0.128 28.644 28.738 0.057 0.000 0.980 148 Q HN 0.374 nan 8.270 nan 0.000 0.491 149 D N -1.361 119.072 120.400 0.054 0.000 2.629 149 D HA 0.059 4.699 4.640 -0.001 0.000 0.250 149 D C -0.199 176.130 176.300 0.049 0.000 1.126 149 D CA -0.475 53.548 54.000 0.039 0.000 0.852 149 D CB 1.798 42.608 40.800 0.017 0.000 1.335 149 D HN -0.255 nan 8.370 nan 0.000 0.518 150 S N 1.249 116.977 115.700 0.048 0.000 2.561 150 S HA 0.089 4.558 4.470 -0.001 0.000 0.225 150 S C 1.638 176.255 174.600 0.029 0.000 0.977 150 S CA 0.827 59.057 58.200 0.050 0.000 0.926 150 S CB -0.228 62.997 63.200 0.042 0.000 0.769 150 S HN 0.585 nan 8.310 nan 0.000 0.533 151 A N 1.710 124.540 122.820 0.017 0.000 1.825 151 A HA 0.295 4.614 4.320 -0.001 0.000 0.214 151 A C 2.462 180.045 177.584 -0.002 0.000 1.206 151 A CA 1.485 53.526 52.037 0.006 0.000 0.609 151 A CB -1.586 17.416 19.000 0.002 0.000 0.851 151 A HN 0.664 nan 8.150 nan 0.000 0.445 152 A N -0.247 122.568 122.820 -0.009 0.000 1.877 152 A HA 0.129 4.449 4.320 -0.001 0.000 0.216 152 A C 2.549 180.113 177.584 -0.032 0.000 1.186 152 A CA 2.538 54.561 52.037 -0.023 0.000 0.620 152 A CB -1.273 17.707 19.000 -0.032 0.000 0.822 152 A HN 1.165 nan 8.150 nan 0.000 0.443 153 A N -0.416 122.391 122.820 -0.022 0.000 1.859 153 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 153 A C 2.178 179.753 177.584 -0.015 0.000 1.198 153 A CA 2.180 54.210 52.037 -0.012 0.000 0.629 153 A CB -0.551 18.520 19.000 0.118 0.000 0.830 153 A HN 0.500 nan 8.150 nan 0.000 0.446 154 K N -0.770 119.637 120.400 0.011 0.000 2.288 154 K HA -0.060 4.260 4.320 -0.001 0.000 0.201 154 K C 2.088 178.671 176.600 -0.028 0.000 1.048 154 K CA 1.238 57.522 56.287 -0.006 0.000 0.956 154 K CB -0.059 32.449 32.500 0.015 0.000 0.746 154 K HN 0.505 nan 8.250 nan 0.000 0.461 155 K N 0.432 120.816 120.400 -0.026 0.000 2.067 155 K HA -0.039 4.281 4.320 -0.001 0.000 0.203 155 K C 1.995 178.576 176.600 -0.031 0.000 1.048 155 K CA 0.244 56.517 56.287 -0.023 0.000 0.954 155 K CB 0.049 32.540 32.500 -0.015 0.000 0.737 155 K HN 0.047 nan 8.250 nan 0.000 0.444 156 L N 2.079 123.274 121.223 -0.046 0.000 2.081 156 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 156 L C 1.980 178.814 176.870 -0.060 0.000 1.080 156 L CA 1.653 56.473 54.840 -0.033 0.000 0.754 156 L CB -0.652 41.392 42.059 -0.025 0.000 0.893 156 L HN 0.306 nan 8.230 nan 0.000 0.433 157 I N -0.313 120.130 120.570 -0.213 0.000 2.233 157 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 157 I C 1.951 178.050 176.117 -0.029 0.000 1.093 157 I CA 1.112 62.226 61.300 -0.310 0.000 1.380 157 I CB -0.349 37.391 38.000 -0.434 0.000 1.067 157 I HN 0.277 nan 8.210 nan 0.000 0.413 158 N N 0.931 119.619 118.700 -0.020 0.000 2.289 158 N HA -0.170 4.570 4.740 -0.001 0.000 0.184 158 N C 1.340 176.870 175.510 0.032 0.000 1.016 158 N CA 1.061 54.123 53.050 0.020 0.000 0.872 158 N CB -0.276 38.215 38.487 0.007 0.000 0.973 158 N HN 0.297 nan 8.380 nan 0.000 0.433 159 D N -0.489 119.931 120.400 0.033 0.000 2.078 159 D HA -0.181 4.459 4.640 -0.001 0.000 0.193 159 D C 1.746 178.067 176.300 0.035 0.000 0.990 159 D CA 0.940 54.955 54.000 0.024 0.000 0.827 159 D CB -0.599 40.216 40.800 0.025 0.000 0.975 159 D HN 0.322 nan 8.370 nan 0.000 0.451 160 Y N 1.272 121.558 120.300 -0.024 0.000 2.165 160 Y HA -0.128 4.421 4.550 -0.001 0.000 0.286 160 Y C 0.553 176.407 175.900 -0.078 0.000 1.155 160 Y CA 0.923 59.006 58.100 -0.028 0.000 1.164 160 Y CB 0.304 38.859 38.460 0.158 0.000 0.978 160 Y HN -0.258 nan 8.280 nan 0.000 0.513 161 V N 2.222 122.239 119.914 0.172 0.000 2.357 161 V HA 0.182 4.301 4.120 -0.001 0.000 0.284 161 V C 0.086 176.224 176.094 0.075 0.000 1.018 161 V CA -0.585 61.797 62.300 0.136 0.000 0.841 161 V CB 1.589 33.564 31.823 0.253 0.000 0.991 161 V HN 0.201 nan 8.190 nan 0.000 0.437 162 K N 2.328 122.761 120.400 0.054 0.000 2.273 162 K HA 0.282 4.601 4.320 -0.001 0.000 0.206 162 K C 0.423 177.083 176.600 0.102 0.000 1.072 162 K CA 0.174 56.497 56.287 0.061 0.000 0.953 162 K CB 0.396 32.921 32.500 0.041 0.000 1.043 162 K HN 0.496 nan 8.250 nan 0.000 0.477 163 N N 0.956 119.755 118.700 0.165 0.000 2.469 163 N HA 0.307 5.047 4.740 -0.001 0.000 0.253 163 N C -0.572 175.065 175.510 0.213 0.000 0.970 163 N CA -0.050 53.119 53.050 0.199 0.000 0.940 163 N CB 1.888 40.572 38.487 0.329 0.000 1.128 163 N HN 0.306 nan 8.380 nan 0.000 0.503 164 G N 0.100 108.962 108.800 0.103 0.000 2.335 164 G HA2 0.228 4.188 3.960 -0.001 0.000 0.291 164 G HA3 0.228 4.188 3.960 -0.001 0.000 0.291 164 G C -1.578 173.425 174.900 0.172 0.000 1.261 164 G CA -0.412 44.801 45.100 0.188 0.000 0.871 164 G HN 0.331 nan 8.290 nan 0.000 0.491 165 T N -0.836 113.902 114.554 0.307 0.000 2.912 165 T HA 0.731 5.080 4.350 -0.001 0.000 0.299 165 T C -1.012 173.850 174.700 0.269 0.000 1.052 165 T CA -0.562 61.742 62.100 0.341 0.000 0.996 165 T CB 1.496 70.641 68.868 0.462 0.000 1.070 165 T HN 0.743 nan 8.240 nan 0.000 0.465 166 R N 2.165 122.801 120.500 0.227 0.000 2.621 166 R HA 0.649 4.989 4.340 -0.001 0.000 0.292 166 R C -0.204 176.189 176.300 0.154 0.000 0.969 166 R CA -1.267 54.947 56.100 0.189 0.000 0.887 166 R CB 2.195 32.584 30.300 0.148 0.000 1.180 166 R HN 0.777 nan 8.270 nan 0.000 0.450 167 G N 2.787 111.663 108.800 0.127 0.000 2.588 167 G HA2 0.234 4.193 3.960 -0.001 0.000 0.312 167 G HA3 0.234 4.193 3.960 -0.001 0.000 0.312 167 G C -0.410 174.504 174.900 0.024 0.000 1.257 167 G CA -0.628 44.514 45.100 0.070 0.000 0.994 167 G HN 0.322 nan 8.290 nan 0.000 0.498 168 K N 2.547 122.952 120.400 0.009 0.000 2.339 168 K HA 0.221 4.541 4.320 -0.001 0.000 0.286 168 K C -0.036 176.513 176.600 -0.085 0.000 1.050 168 K CA -0.288 55.967 56.287 -0.054 0.000 0.956 168 K CB 1.370 33.837 32.500 -0.056 0.000 0.990 168 K HN 0.283 nan 8.250 nan 0.000 0.475 169 I N 2.380 122.873 120.570 -0.128 0.000 2.437 169 I HA 0.269 4.438 4.170 -0.001 0.000 0.298 169 I C 0.516 176.541 176.117 -0.153 0.000 0.984 169 I CA -0.415 60.802 61.300 -0.139 0.000 1.214 169 I CB 1.404 39.316 38.000 -0.146 0.000 1.365 169 I HN 0.482 nan 8.210 nan 0.000 0.469 170 T N 3.070 117.552 114.554 -0.119 0.000 2.916 170 T HA 0.233 4.583 4.350 -0.001 0.000 0.292 170 T C -0.609 174.042 174.700 -0.082 0.000 1.055 170 T CA -0.477 61.560 62.100 -0.104 0.000 1.009 170 T CB 1.964 70.788 68.868 -0.073 0.000 1.118 170 T HN 0.447 nan 8.240 nan 0.000 0.497 171 D N 1.431 121.792 120.400 -0.066 0.000 2.458 171 D HA 0.088 4.728 4.640 -0.001 0.000 0.243 171 D C 1.039 177.316 176.300 -0.039 0.000 1.146 171 D CA -0.346 53.625 54.000 -0.048 0.000 0.877 171 D CB 0.698 41.479 40.800 -0.032 0.000 1.176 171 D HN 0.151 nan 8.370 nan 0.000 0.461 172 L N 4.112 125.313 121.223 -0.038 0.000 1.989 172 L HA 0.017 4.356 4.340 -0.001 0.000 0.211 172 L C 1.751 178.610 176.870 -0.019 0.000 1.071 172 L CA 1.758 56.581 54.840 -0.030 0.000 0.749 172 L CB -0.647 41.393 42.059 -0.031 0.000 0.890 172 L HN 0.817 nan 8.230 nan 0.000 0.431 173 I N -4.939 115.621 120.570 -0.016 0.000 4.794 173 I HA -0.074 4.096 4.170 -0.001 0.000 0.280 173 I C 0.005 176.115 176.117 -0.012 0.000 1.007 173 I CA -0.105 61.185 61.300 -0.016 0.000 1.549 173 I CB -0.097 37.890 38.000 -0.022 0.000 2.266 173 I HN -0.235 nan 8.210 nan 0.000 0.639 174 K N 2.152 122.545 120.400 -0.011 0.000 2.326 174 K HA 0.056 4.375 4.320 -0.001 0.000 0.275 174 K C 0.284 176.882 176.600 -0.004 0.000 1.018 174 K CA 0.586 56.869 56.287 -0.006 0.000 0.962 174 K CB 1.126 33.623 32.500 -0.004 0.000 0.953 174 K HN 0.245 nan 8.250 nan 0.000 0.475 175 D N 2.711 123.110 120.400 -0.002 0.000 2.077 175 D HA -0.092 4.548 4.640 -0.001 0.000 0.196 175 D C 1.825 178.125 176.300 0.000 0.000 0.986 175 D CA 1.323 55.322 54.000 -0.001 0.000 0.829 175 D CB 0.127 40.927 40.800 -0.001 0.000 0.983 175 D HN 0.424 nan 8.370 nan 0.000 0.453 176 L N -0.089 121.135 121.223 0.001 0.000 1.943 176 L HA -0.075 4.265 4.340 -0.001 0.000 0.215 176 L C 0.891 177.763 176.870 0.003 0.000 1.074 176 L CA 1.317 56.159 54.840 0.003 0.000 0.759 176 L CB -0.236 41.826 42.059 0.005 0.000 0.888 176 L HN 0.092 nan 8.230 nan 0.000 0.433 177 D N -2.179 118.223 120.400 0.003 0.000 2.531 177 D HA 0.151 4.791 4.640 -0.001 0.000 0.244 177 D C -0.932 175.366 176.300 -0.002 0.000 1.090 177 D CA -0.292 53.710 54.000 0.002 0.000 0.989 177 D CB 2.155 42.959 40.800 0.006 0.000 1.433 177 D HN -0.208 nan 8.370 nan 0.000 0.492 178 S N 0.856 116.553 115.700 -0.005 0.000 3.158 178 S HA 0.123 4.592 4.470 -0.001 0.000 0.215 178 S C -0.289 174.298 174.600 -0.022 0.000 1.359 178 S CA -0.501 57.691 58.200 -0.013 0.000 0.974 178 S CB -0.106 63.087 63.200 -0.010 0.000 1.336 178 S HN 0.251 nan 8.310 nan 0.000 0.488 179 Q N 1.953 121.740 119.800 -0.022 0.000 2.259 179 Q HA 0.355 4.694 4.340 -0.001 0.000 0.246 179 Q C -0.265 175.686 176.000 -0.081 0.000 0.920 179 Q CA 0.069 55.856 55.803 -0.027 0.000 0.895 179 Q CB 0.831 29.573 28.738 0.007 0.000 1.220 179 Q HN 0.417 nan 8.270 nan 0.000 0.439 180 T N 5.228 119.693 114.554 -0.149 0.000 2.853 180 T HA 0.084 4.433 4.350 -0.001 0.000 0.298 180 T C 0.669 175.128 174.700 -0.403 0.000 0.978 180 T CA -0.064 61.820 62.100 -0.360 0.000 1.152 180 T CB 0.294 68.784 68.868 -0.630 0.000 0.914 180 T HN 0.548 nan 8.240 nan 0.000 0.539 181 M N 2.283 121.699 119.600 -0.307 0.000 2.567 181 M HA 0.385 4.865 4.480 -0.001 0.000 0.261 181 M C 0.288 176.544 176.300 -0.074 0.000 1.180 181 M CA 0.652 55.879 55.300 -0.122 0.000 1.143 181 M CB -0.187 32.372 32.600 -0.069 0.000 1.319 181 M HN 0.624 nan 8.290 nan 0.000 0.490 182 M N 0.193 119.655 119.600 -0.230 0.000 2.490 182 M HA 0.413 4.892 4.480 -0.001 0.000 0.286 182 M C -2.093 174.166 176.300 -0.069 0.000 1.185 182 M CA -0.385 54.901 55.300 -0.024 0.000 0.912 182 M CB 2.356 34.953 32.600 -0.006 0.000 1.744 182 M HN -0.252 nan 8.290 nan 0.000 0.494 183 V N 4.922 124.922 119.914 0.144 0.000 2.482 183 V HA 0.477 4.596 4.120 -0.001 0.000 0.295 183 V C -0.552 175.695 176.094 0.255 0.000 1.026 183 V CA -0.626 61.763 62.300 0.149 0.000 0.856 183 V CB 1.779 33.702 31.823 0.167 0.000 1.001 183 V HN 0.785 nan 8.190 nan 0.000 0.424 184 L N 4.920 126.250 121.223 0.178 0.000 2.375 184 L HA 0.725 5.064 4.340 -0.001 0.000 0.271 184 L C -0.508 176.558 176.870 0.326 0.000 1.107 184 L CA -0.554 54.444 54.840 0.263 0.000 0.806 184 L CB 1.727 43.841 42.059 0.091 0.000 1.146 184 L HN 0.353 nan 8.230 nan 0.000 0.447 185 V N 1.993 122.159 119.914 0.420 0.000 2.888 185 V HA 0.364 4.484 4.120 -0.001 0.000 0.309 185 V C -0.943 175.363 176.094 0.353 0.000 1.114 185 V CA -0.749 61.788 62.300 0.394 0.000 0.940 185 V CB 2.349 34.466 31.823 0.489 0.000 1.021 185 V HN 0.847 nan 8.190 nan 0.000 0.426 186 N N 2.580 121.472 118.700 0.320 0.000 2.480 186 N HA 0.575 5.315 4.740 -0.001 0.000 0.289 186 N C -1.210 174.468 175.510 0.280 0.000 1.073 186 N CA -0.622 52.563 53.050 0.224 0.000 0.885 186 N CB 1.398 39.977 38.487 0.153 0.000 1.421 186 N HN 0.691 nan 8.380 nan 0.000 0.503 187 Y N 2.594 123.006 120.300 0.187 0.000 2.457 187 Y HA 0.722 5.272 4.550 -0.001 0.000 0.333 187 Y C -0.784 175.200 175.900 0.140 0.000 1.119 187 Y CA -1.163 57.031 58.100 0.157 0.000 1.143 187 Y CB 1.005 39.527 38.460 0.103 0.000 1.230 187 Y HN 0.396 nan 8.280 nan 0.000 0.469 188 I N 3.290 124.026 120.570 0.276 0.000 2.689 188 I HA 0.581 4.751 4.170 -0.001 0.000 0.299 188 I C -2.005 174.388 176.117 0.460 0.000 1.059 188 I CA -1.196 60.236 61.300 0.220 0.000 1.055 188 I CB 2.006 40.060 38.000 0.090 0.000 1.243 188 I HN 0.753 nan 8.210 nan 0.000 0.425 189 F N 7.505 127.595 119.950 0.233 0.000 2.569 189 F HA 0.593 5.119 4.527 -0.002 0.000 0.312 189 F C -2.112 173.842 175.800 0.256 0.000 1.109 189 F CA -1.115 57.027 58.000 0.235 0.000 0.919 189 F CB 1.710 40.810 39.000 0.167 0.000 1.211 189 F HN 0.295 nan 8.300 nan 0.000 0.446 190 F N 6.539 126.074 119.950 -0.690 0.000 2.617 190 F HA 0.498 5.024 4.527 -0.002 0.000 0.325 190 F C -1.577 173.696 175.800 -0.877 0.000 1.179 190 F CA -0.516 57.089 58.000 -0.658 0.000 0.965 190 F CB 1.052 39.908 39.000 -0.240 0.000 1.232 190 F HN 0.544 nan 8.300 nan 0.000 0.461 191 K N 5.317 124.926 120.400 -1.319 0.000 2.541 191 K HA 0.895 5.214 4.320 -0.001 0.000 0.250 191 K C -1.917 174.106 176.600 -0.962 0.000 0.950 191 K CA -0.478 55.233 56.287 -0.961 0.000 0.805 191 K CB 1.860 34.005 32.500 -0.590 0.000 1.166 191 K HN 0.726 nan 8.250 nan 0.000 0.430 192 A N 3.500 125.747 122.820 -0.955 0.000 2.606 192 A HA 0.613 4.933 4.320 -0.001 0.000 0.293 192 A C -1.620 175.636 177.584 -0.548 0.000 1.082 192 A CA -0.975 50.575 52.037 -0.812 0.000 0.685 192 A CB 1.422 19.667 19.000 -1.259 0.000 1.284 192 A HN 0.652 nan 8.150 nan 0.000 0.408 193 K N 0.222 120.449 120.400 -0.288 0.000 2.208 193 K HA 0.451 4.770 4.320 -0.001 0.000 0.247 193 K C -1.303 175.284 176.600 -0.021 0.000 0.953 193 K CA -0.331 55.848 56.287 -0.181 0.000 0.837 193 K CB 1.586 34.057 32.500 -0.050 0.000 1.131 193 K HN 0.672 nan 8.250 nan 0.000 0.431 194 W N 1.393 122.758 121.300 0.108 0.000 2.170 194 W HA 0.062 4.720 4.660 -0.003 0.000 0.336 194 W C 1.410 177.932 176.519 0.005 0.000 1.283 194 W CA -0.145 57.218 57.345 0.031 0.000 1.224 194 W CB 0.377 29.804 29.460 -0.055 0.000 1.132 194 W HN 0.721 nan 8.180 nan 0.000 0.571 195 E N 1.368 121.723 120.200 0.257 0.000 2.051 195 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 195 E C 0.476 177.126 176.600 0.083 0.000 0.991 195 E CA 1.035 57.519 56.400 0.139 0.000 0.799 195 E CB -0.038 29.729 29.700 0.112 0.000 0.748 195 E HN 0.375 nan 8.360 nan 0.000 0.449 196 M N 1.914 121.532 119.600 0.031 0.000 2.131 196 M HA 0.258 4.738 4.480 -0.001 0.000 0.345 196 M C -2.418 173.755 176.300 -0.213 0.000 1.060 196 M CA -1.968 53.269 55.300 -0.105 0.000 1.011 196 M CB 1.518 34.000 32.600 -0.196 0.000 1.328 196 M HN -0.162 nan 8.290 nan 0.000 0.396 197 P HA 0.195 nan 4.420 nan 0.000 0.274 197 P C -0.936 176.263 177.300 -0.169 0.000 1.231 197 P CA -0.092 63.029 63.100 0.035 0.000 0.790 197 P CB 0.557 32.368 31.700 0.185 0.000 0.951 198 F N 0.295 120.228 119.950 -0.029 0.000 2.399 198 F HA 0.174 4.701 4.527 0.001 0.000 0.342 198 F C 1.380 177.192 175.800 0.019 0.000 1.106 198 F CA 0.067 58.036 58.000 -0.051 0.000 1.196 198 F CB 0.285 39.234 39.000 -0.084 0.000 1.163 198 F HN 0.206 nan 8.300 nan 0.000 0.547 199 D N 4.695 125.201 120.400 0.177 0.000 2.295 199 D HA 0.172 4.811 4.640 -0.001 0.000 0.248 199 D C -1.537 174.832 176.300 0.114 0.000 1.154 199 D CA -2.512 51.560 54.000 0.120 0.000 0.857 199 D CB 1.409 42.253 40.800 0.074 0.000 1.117 199 D HN 0.104 nan 8.370 nan 0.000 0.468 200 P HA -0.208 nan 4.420 nan 0.000 0.217 200 P C 1.096 178.397 177.300 0.001 0.000 1.148 200 P CA 1.041 64.175 63.100 0.057 0.000 0.834 200 P CB 0.372 32.106 31.700 0.057 0.000 0.783 201 Q N -0.175 119.627 119.800 0.004 0.000 2.234 201 Q HA -0.139 4.200 4.340 -0.001 0.000 0.206 201 Q C 1.123 177.072 176.000 -0.085 0.000 0.980 201 Q CA 1.192 56.977 55.803 -0.031 0.000 0.869 201 Q CB -0.657 28.081 28.738 0.000 0.000 0.912 201 Q HN 0.446 nan 8.270 nan 0.000 0.436 202 D N 0.050 120.432 120.400 -0.029 0.000 2.340 202 D HA 0.034 4.673 4.640 -0.001 0.000 0.217 202 D C -0.200 176.071 176.300 -0.047 0.000 1.081 202 D CA 0.157 54.166 54.000 0.015 0.000 0.842 202 D CB 0.427 41.325 40.800 0.163 0.000 0.934 202 D HN -0.005 nan 8.370 nan 0.000 0.511 203 T N 1.650 116.115 114.554 -0.148 0.000 2.729 203 T HA 0.161 4.511 4.350 -0.001 0.000 0.296 203 T C -0.017 174.542 174.700 -0.234 0.000 0.928 203 T CA -0.047 61.999 62.100 -0.091 0.000 1.045 203 T CB 0.748 69.596 68.868 -0.033 0.000 0.902 203 T HN 0.077 nan 8.240 nan 0.000 0.500 204 H N 2.180 121.314 119.070 0.107 0.000 2.622 204 H HA 0.278 4.833 4.556 -0.002 0.000 0.363 204 H C -0.067 175.313 175.328 0.087 0.000 1.151 204 H CA -0.884 55.222 56.048 0.097 0.000 1.184 204 H CB 1.431 31.262 29.762 0.115 0.000 1.643 204 H HN 0.424 nan 8.280 nan 0.000 0.531 205 Q N 1.510 121.427 119.800 0.194 0.000 2.289 205 Q HA 0.265 4.604 4.340 -0.001 0.000 0.273 205 Q C -0.347 175.730 176.000 0.129 0.000 1.029 205 Q CA 0.287 56.175 55.803 0.142 0.000 0.896 205 Q CB 1.168 29.975 28.738 0.115 0.000 1.182 205 Q HN 0.557 nan 8.270 nan 0.000 0.385 206 S N 1.491 117.259 115.700 0.113 0.000 2.625 206 S HA 0.417 4.887 4.470 -0.001 0.000 0.271 206 S C -0.744 173.889 174.600 0.055 0.000 1.161 206 S CA -0.921 57.311 58.200 0.052 0.000 0.820 206 S CB 1.658 64.881 63.200 0.039 0.000 1.137 206 S HN 0.468 nan 8.310 nan 0.000 0.470 207 R N 0.689 121.142 120.500 -0.079 0.000 2.489 207 R HA 0.280 4.619 4.340 -0.001 0.000 0.287 207 R C -1.228 175.072 176.300 -0.000 0.000 1.053 207 R CA 0.328 56.325 56.100 -0.172 0.000 1.036 207 R CB 0.208 30.120 30.300 -0.646 0.000 0.966 207 R HN 0.500 nan 8.270 nan 0.000 0.432 208 F N 3.513 123.437 119.950 -0.043 0.000 2.499 208 F HA 0.267 4.794 4.527 -0.000 0.000 0.333 208 F C -1.048 174.795 175.800 0.071 0.000 1.138 208 F CA -0.937 57.104 58.000 0.068 0.000 0.945 208 F CB 0.858 39.946 39.000 0.148 0.000 1.181 208 F HN 0.382 nan 8.300 nan 0.000 0.435 209 Y N 6.974 127.163 120.300 -0.185 0.000 2.436 209 Y HA 0.203 4.754 4.550 0.001 0.000 0.343 209 Y C 1.031 176.917 175.900 -0.023 0.000 1.008 209 Y CA -0.234 57.863 58.100 -0.004 0.000 1.241 209 Y CB 0.759 39.175 38.460 -0.073 0.000 1.153 209 Y HN 0.602 nan 8.280 nan 0.000 0.521 210 L N 1.784 123.173 121.223 0.277 0.000 2.131 210 L HA -0.028 4.311 4.340 -0.001 0.000 0.206 210 L C 0.915 177.891 176.870 0.176 0.000 1.087 210 L CA 0.791 55.783 54.840 0.252 0.000 0.767 210 L CB -0.234 41.953 42.059 0.214 0.000 0.917 210 L HN 0.631 nan 8.230 nan 0.000 0.441 211 S N -2.252 113.555 115.700 0.178 0.000 2.697 211 S HA 0.256 4.725 4.470 -0.001 0.000 0.289 211 S C 0.377 175.074 174.600 0.162 0.000 1.149 211 S CA -0.847 57.432 58.200 0.132 0.000 0.850 211 S CB 2.173 65.431 63.200 0.097 0.000 1.151 211 S HN -0.020 nan 8.310 nan 0.000 0.491 212 K N 0.995 121.446 120.400 0.085 0.000 2.160 212 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 212 K C 1.899 178.578 176.600 0.131 0.000 1.047 212 K CA 1.986 58.297 56.287 0.041 0.000 0.930 212 K CB -0.253 32.243 32.500 -0.007 0.000 0.720 212 K HN 0.702 nan 8.250 nan 0.000 0.450 213 K N -0.507 119.992 120.400 0.165 0.000 2.276 213 K HA 0.035 4.355 4.320 -0.001 0.000 0.198 213 K C 0.437 177.208 176.600 0.284 0.000 1.052 213 K CA 0.135 56.544 56.287 0.204 0.000 0.984 213 K CB 0.216 32.785 32.500 0.116 0.000 0.836 213 K HN -0.168 nan 8.250 nan 0.000 0.490 214 K N 1.578 122.116 120.400 0.229 0.000 2.213 214 K HA 0.151 4.470 4.320 -0.001 0.000 0.270 214 K C -1.210 175.514 176.600 0.207 0.000 1.002 214 K CA -0.931 55.428 56.287 0.120 0.000 0.868 214 K CB 0.775 33.305 32.500 0.049 0.000 1.093 214 K HN 0.304 nan 8.250 nan 0.000 0.454 215 W N 2.422 123.717 121.300 -0.008 0.000 3.017 215 W HA 0.706 5.369 4.660 0.006 0.000 0.341 215 W C -1.745 174.747 176.519 -0.046 0.000 1.180 215 W CA -1.055 56.221 57.345 -0.116 0.000 1.097 215 W CB 0.547 29.704 29.460 -0.505 0.000 1.468 215 W HN 0.292 nan 8.180 nan 0.000 0.584 216 V N 2.378 122.483 119.914 0.319 0.000 3.087 216 V HA 0.416 4.536 4.120 -0.001 0.000 0.306 216 V C -0.615 175.681 176.094 0.336 0.000 1.187 216 V CA -1.135 61.286 62.300 0.202 0.000 0.999 216 V CB 2.537 34.428 31.823 0.112 0.000 1.049 216 V HN 0.564 nan 8.190 nan 0.000 0.431 217 M N 4.642 124.398 119.600 0.261 0.000 2.184 217 M HA 0.431 4.911 4.480 -0.001 0.000 0.351 217 M C -0.632 175.764 176.300 0.160 0.000 1.395 217 M CA 0.196 55.633 55.300 0.228 0.000 1.117 217 M CB 0.728 33.444 32.600 0.193 0.000 1.708 217 M HN 0.427 nan 8.290 nan 0.000 0.468 218 V N 6.442 126.453 119.914 0.162 0.000 2.823 218 V HA 0.454 4.573 4.120 -0.001 0.000 0.312 218 V C -2.285 173.883 176.094 0.123 0.000 1.072 218 V CA -1.843 60.533 62.300 0.126 0.000 0.937 218 V CB 2.555 34.453 31.823 0.125 0.000 1.013 218 V HN 0.614 nan 8.190 nan 0.000 0.430 219 P HA 0.264 nan 4.420 nan 0.000 0.270 219 P C -0.788 176.573 177.300 0.100 0.000 1.242 219 P CA -0.090 63.066 63.100 0.093 0.000 0.768 219 P CB 0.285 32.026 31.700 0.069 0.000 0.820 220 M N 5.314 124.990 119.600 0.126 0.000 2.114 220 M HA 0.374 4.853 4.480 -0.001 0.000 0.332 220 M C -0.626 175.742 176.300 0.113 0.000 1.014 220 M CA -0.461 54.925 55.300 0.144 0.000 0.956 220 M CB 0.651 33.381 32.600 0.217 0.000 1.551 220 M HN 0.206 nan 8.290 nan 0.000 0.427 221 M N 2.675 122.249 119.600 -0.044 0.000 2.247 221 M HA 0.583 5.062 4.480 -0.001 0.000 0.326 221 M C -0.175 176.109 176.300 -0.026 0.000 1.134 221 M CA -0.340 54.868 55.300 -0.154 0.000 1.136 221 M CB 1.342 33.525 32.600 -0.696 0.000 1.454 221 M HN 0.781 nan 8.290 nan 0.000 0.467 222 S N 1.665 117.451 115.700 0.143 0.000 2.536 222 S HA 0.785 5.255 4.470 -0.001 0.000 0.271 222 S C -1.175 173.483 174.600 0.097 0.000 1.134 222 S CA -1.095 57.104 58.200 -0.001 0.000 0.897 222 S CB 1.346 64.409 63.200 -0.229 0.000 1.094 222 S HN 0.665 nan 8.310 nan 0.000 0.473 223 L N 2.167 123.271 121.223 -0.197 0.000 2.362 223 L HA 0.646 4.986 4.340 -0.001 0.000 0.271 223 L C -1.140 175.486 176.870 -0.405 0.000 1.002 223 L CA -0.709 53.989 54.840 -0.236 0.000 0.818 223 L CB 1.991 43.795 42.059 -0.425 0.000 1.298 223 L HN 0.810 nan 8.230 nan 0.000 0.420 224 H N 1.750 120.722 119.070 -0.164 0.000 2.600 224 H HA 0.430 4.986 4.556 -0.001 0.000 0.357 224 H C -0.698 174.595 175.328 -0.058 0.000 1.106 224 H CA -0.667 55.281 56.048 -0.167 0.000 1.193 224 H CB 1.081 30.817 29.762 -0.043 0.000 1.594 224 H HN 0.484 nan 8.280 nan 0.000 0.526 225 H N 1.234 120.302 119.070 -0.003 0.000 2.748 225 H HA -0.161 4.395 4.556 -0.001 0.000 0.322 225 H C -0.918 174.383 175.328 -0.045 0.000 1.208 225 H CA 0.427 56.463 56.048 -0.020 0.000 1.151 225 H CB -1.567 28.198 29.762 0.004 0.000 1.505 225 H HN 0.260 nan 8.280 nan 0.000 0.429 226 L N -1.850 119.360 121.223 -0.022 0.000 2.322 226 L HA 0.782 5.121 4.340 -0.001 0.000 0.269 226 L C 0.526 177.380 176.870 -0.027 0.000 1.012 226 L CA -0.924 53.893 54.840 -0.038 0.000 0.815 226 L CB 1.324 43.322 42.059 -0.101 0.000 1.295 226 L HN 0.022 nan 8.230 nan 0.000 0.438 227 T N 3.831 118.386 114.554 0.001 0.000 2.772 227 T HA 0.820 5.170 4.350 -0.001 0.000 0.288 227 T C -0.075 174.707 174.700 0.136 0.000 0.994 227 T CA -0.140 61.992 62.100 0.053 0.000 0.951 227 T CB 0.401 69.289 68.868 0.034 0.000 0.933 227 T HN 0.744 nan 8.240 nan 0.000 0.447 228 I N 0.513 121.189 120.570 0.177 0.000 2.994 228 I HA 0.681 4.851 4.170 -0.001 0.000 0.306 228 I C -3.161 173.055 176.117 0.166 0.000 1.195 228 I CA -3.623 57.801 61.300 0.207 0.000 1.001 228 I CB 2.223 40.267 38.000 0.074 0.000 1.244 228 I HN 0.199 nan 8.210 nan 0.000 0.437 229 P HA 0.150 nan 4.420 nan 0.000 0.268 229 P C -1.677 175.663 177.300 0.068 0.000 1.204 229 P CA 0.592 63.577 63.100 -0.192 0.000 0.768 229 P CB 0.036 31.543 31.700 -0.322 0.000 0.842 230 Y N 4.011 124.286 120.300 -0.040 0.000 2.571 230 Y HA 0.684 5.233 4.550 -0.001 0.000 0.341 230 Y C -2.052 173.929 175.900 0.136 0.000 1.076 230 Y CA -1.372 56.748 58.100 0.034 0.000 1.029 230 Y CB 1.609 40.080 38.460 0.020 0.000 1.308 230 Y HN 0.281 nan 8.280 nan 0.000 0.461 231 F N 5.623 125.185 119.950 -0.647 0.000 2.722 231 F HA 0.471 4.998 4.527 -0.001 0.000 0.336 231 F C -1.844 173.592 175.800 -0.606 0.000 1.216 231 F CA -0.812 56.942 58.000 -0.410 0.000 1.065 231 F CB 0.938 39.823 39.000 -0.192 0.000 1.325 231 F HN 0.523 nan 8.300 nan 0.000 0.524 232 R N 4.162 124.094 120.500 -0.947 0.000 2.220 232 R HA 0.287 4.627 4.340 -0.001 0.000 0.340 232 R C -1.224 174.401 176.300 -1.125 0.000 1.076 232 R CA -0.159 55.461 56.100 -0.800 0.000 0.920 232 R CB 0.041 30.174 30.300 -0.279 0.000 1.062 232 R HN 0.568 nan 8.270 nan 0.000 0.469 233 D N 2.962 122.802 120.400 -0.934 0.000 2.441 233 D HA 0.055 4.695 4.640 -0.001 0.000 0.221 233 D C 0.394 176.557 176.300 -0.228 0.000 1.156 233 D CA -0.136 53.536 54.000 -0.547 0.000 0.896 233 D CB 1.088 41.843 40.800 -0.074 0.000 1.028 233 D HN 0.589 nan 8.370 nan 0.000 0.509 234 E N 2.580 122.677 120.200 -0.172 0.000 2.208 234 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 234 E C 1.210 177.790 176.600 -0.033 0.000 0.988 234 E CA 1.084 57.429 56.400 -0.092 0.000 0.828 234 E CB 0.256 29.915 29.700 -0.067 0.000 0.763 234 E HN 0.603 nan 8.360 nan 0.000 0.478 235 E N -0.367 119.836 120.200 0.006 0.000 2.072 235 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 235 E C 1.419 178.039 176.600 0.034 0.000 0.982 235 E CA 0.887 57.303 56.400 0.027 0.000 0.803 235 E CB 0.023 29.753 29.700 0.050 0.000 0.755 235 E HN 0.302 nan 8.360 nan 0.000 0.453 236 L N 0.524 121.786 121.223 0.065 0.000 2.611 236 L HA 0.156 4.496 4.340 -0.001 0.000 0.229 236 L C 0.158 177.056 176.870 0.046 0.000 1.137 236 L CA -0.248 54.640 54.840 0.081 0.000 0.901 236 L CB 0.066 42.229 42.059 0.173 0.000 1.098 236 L HN -0.079 nan 8.230 nan 0.000 0.456 237 S N 0.752 116.451 115.700 -0.002 0.000 3.628 237 S HA -0.169 4.300 4.470 -0.001 0.000 0.373 237 S C 0.078 174.643 174.600 -0.059 0.000 0.968 237 S CA 0.711 58.886 58.200 -0.040 0.000 1.215 237 S CB -1.846 61.337 63.200 -0.028 0.000 0.912 237 S HN 0.728 nan 8.310 nan 0.000 0.495 238 C N -1.060 118.181 119.300 -0.098 0.000 3.086 238 C HA 0.832 5.292 4.460 -0.001 0.000 0.311 238 C C -0.041 174.774 174.990 -0.292 0.000 1.260 238 C CA -0.733 58.190 59.018 -0.159 0.000 1.426 238 C CB 1.552 29.222 27.740 -0.117 0.000 1.826 238 C HN 0.431 nan 8.230 nan 0.000 0.474 239 T N 2.258 116.618 114.554 -0.323 0.000 2.794 239 T HA 0.611 4.960 4.350 -0.001 0.000 0.280 239 T C -0.180 174.269 174.700 -0.419 0.000 0.987 239 T CA -0.293 61.548 62.100 -0.433 0.000 0.993 239 T CB 1.338 69.990 68.868 -0.360 0.000 0.939 239 T HN 0.745 nan 8.240 nan 0.000 0.449 240 V N 4.059 123.664 119.914 -0.515 0.000 2.435 240 V HA 0.604 4.723 4.120 -0.001 0.000 0.290 240 V C -0.174 175.788 176.094 -0.220 0.000 1.030 240 V CA -0.658 61.421 62.300 -0.369 0.000 0.881 240 V CB 1.612 33.145 31.823 -0.484 0.000 0.983 240 V HN 0.702 nan 8.190 nan 0.000 0.445 241 V N 3.526 123.462 119.914 0.037 0.000 2.735 241 V HA 0.504 4.624 4.120 -0.001 0.000 0.310 241 V C -0.397 175.803 176.094 0.177 0.000 1.061 241 V CA -0.738 61.644 62.300 0.137 0.000 0.913 241 V CB 2.117 34.095 31.823 0.258 0.000 1.005 241 V HN 0.948 nan 8.190 nan 0.000 0.428 242 E N 3.513 123.788 120.200 0.124 0.000 2.129 242 E HA 0.550 4.900 4.350 -0.001 0.000 0.268 242 E C -1.544 175.118 176.600 0.103 0.000 0.900 242 E CA -0.544 55.928 56.400 0.121 0.000 0.755 242 E CB 1.270 31.004 29.700 0.057 0.000 1.117 242 E HN 0.617 nan 8.360 nan 0.000 0.410 243 L N 5.054 126.363 121.223 0.144 0.000 2.262 243 L HA 0.414 4.753 4.340 -0.001 0.000 0.288 243 L C 0.122 177.049 176.870 0.096 0.000 1.035 243 L CA -0.649 54.213 54.840 0.038 0.000 0.820 243 L CB 1.148 43.105 42.059 -0.171 0.000 1.204 243 L HN 0.393 nan 8.230 nan 0.000 0.424 244 K N 2.526 122.974 120.400 0.079 0.000 2.154 244 K HA 0.419 4.738 4.320 -0.001 0.000 0.264 244 K C -1.087 175.543 176.600 0.050 0.000 1.008 244 K CA -0.429 55.905 56.287 0.079 0.000 0.937 244 K CB 1.020 33.598 32.500 0.130 0.000 1.002 244 K HN 0.211 nan 8.250 nan 0.000 0.469 245 Y N -0.274 120.177 120.300 0.252 0.000 2.488 245 Y HA 0.131 4.680 4.550 -0.002 0.000 0.325 245 Y C 0.881 176.839 175.900 0.097 0.000 1.204 245 Y CA -0.963 57.211 58.100 0.124 0.000 1.229 245 Y CB 1.047 39.516 38.460 0.016 0.000 1.274 245 Y HN 0.547 nan 8.280 nan 0.000 0.493 246 T N -0.206 114.476 114.554 0.213 0.000 2.834 246 T HA 0.553 4.902 4.350 -0.001 0.000 0.298 246 T C 0.342 175.109 174.700 0.112 0.000 0.966 246 T CA 0.153 62.330 62.100 0.129 0.000 1.141 246 T CB -0.008 68.906 68.868 0.076 0.000 0.905 246 T HN 1.378 nan 8.240 nan 0.000 0.535 247 G N 3.106 111.972 108.800 0.111 0.000 2.541 247 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.686 247 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.686 247 G C -0.622 174.370 174.900 0.153 0.000 1.286 247 G CA -1.056 44.106 45.100 0.103 0.000 0.894 247 G HN 0.826 nan 8.290 nan 0.000 0.575 248 N N 1.442 120.230 118.700 0.147 0.000 2.971 248 N HA 0.554 5.294 4.740 -0.001 0.000 0.294 248 N C 0.360 176.030 175.510 0.266 0.000 1.210 248 N CA 1.061 54.219 53.050 0.179 0.000 1.157 248 N CB 0.344 38.921 38.487 0.149 0.000 1.450 248 N HN 1.474 nan 8.380 nan 0.000 0.527 249 A N -0.006 123.003 122.820 0.315 0.000 2.590 249 A HA 0.713 5.032 4.320 -0.001 0.000 0.294 249 A C -0.989 176.891 177.584 0.493 0.000 1.046 249 A CA -0.762 51.537 52.037 0.437 0.000 0.684 249 A CB 0.792 20.117 19.000 0.542 0.000 1.279 249 A HN 0.281 nan 8.150 nan 0.000 0.415 250 S N -0.250 115.719 115.700 0.448 0.000 2.537 250 S HA 0.823 5.293 4.470 -0.001 0.000 0.270 250 S C -0.496 174.275 174.600 0.284 0.000 1.142 250 S CA -0.143 58.239 58.200 0.304 0.000 0.870 250 S CB 1.535 64.841 63.200 0.177 0.000 1.112 250 S HN 2.300 nan 8.310 nan 0.000 0.466 251 A N 2.618 125.548 122.820 0.184 0.000 2.252 251 A HA 0.659 4.978 4.320 -0.001 0.000 0.309 251 A C -0.243 177.366 177.584 0.040 0.000 1.285 251 A CA -0.702 51.418 52.037 0.138 0.000 0.900 251 A CB -0.123 19.040 19.000 0.271 0.000 1.157 251 A HN 0.834 nan 8.150 nan 0.000 0.536 252 L N 2.951 124.153 121.223 -0.036 0.000 2.281 252 L HA 0.352 4.692 4.340 -0.001 0.000 0.285 252 L C -1.015 175.773 176.870 -0.136 0.000 1.074 252 L CA 0.032 54.872 54.840 0.001 0.000 0.817 252 L CB 0.340 42.432 42.059 0.055 0.000 1.168 252 L HN 0.624 nan 8.230 nan 0.000 0.434 253 F N 4.029 124.039 119.950 0.101 0.000 2.411 253 F HA 0.458 4.984 4.527 -0.002 0.000 0.352 253 F C 0.069 175.984 175.800 0.193 0.000 1.123 253 F CA -0.535 57.559 58.000 0.158 0.000 1.044 253 F CB 1.500 40.459 39.000 -0.070 0.000 1.135 253 F HN 0.216 nan 8.300 nan 0.000 0.461 254 I N 4.680 125.452 120.570 0.336 0.000 2.378 254 I HA 0.343 4.513 4.170 -0.001 0.000 0.291 254 I C -0.944 175.326 176.117 0.254 0.000 0.992 254 I CA -0.573 60.778 61.300 0.086 0.000 1.154 254 I CB 1.688 39.594 38.000 -0.158 0.000 1.315 254 I HN 0.350 nan 8.210 nan 0.000 0.448 255 L N 9.456 130.709 121.223 0.050 0.000 2.384 255 L HA 0.658 4.998 4.340 -0.001 0.000 0.261 255 L C -2.550 174.271 176.870 -0.081 0.000 1.024 255 L CA -1.770 53.057 54.840 -0.022 0.000 0.899 255 L CB 0.789 42.584 42.059 -0.440 0.000 1.243 255 L HN 0.289 nan 8.230 nan 0.000 0.449 256 P HA 0.159 nan 4.420 nan 0.000 0.271 256 P C -0.916 176.354 177.300 -0.050 0.000 1.218 256 P CA -0.156 62.933 63.100 -0.017 0.000 0.780 256 P CB 0.504 32.227 31.700 0.038 0.000 0.901 257 D N 0.894 121.255 120.400 -0.065 0.000 2.368 257 D HA 0.045 4.685 4.640 -0.001 0.000 0.240 257 D C 0.437 176.702 176.300 -0.059 0.000 1.169 257 D CA 0.172 54.125 54.000 -0.079 0.000 0.906 257 D CB 0.110 40.864 40.800 -0.077 0.000 1.187 257 D HN 0.282 nan 8.370 nan 0.000 0.435 258 Q N 0.984 120.736 119.800 -0.080 0.000 2.283 258 Q HA -0.017 4.323 4.340 -0.001 0.000 0.301 258 Q C -0.317 175.660 176.000 -0.038 0.000 1.063 258 Q CA 0.802 56.564 55.803 -0.068 0.000 0.952 258 Q CB 0.148 28.824 28.738 -0.103 0.000 1.166 258 Q HN 0.356 nan 8.270 nan 0.000 0.381 259 D N 2.207 122.598 120.400 -0.015 0.000 2.911 259 D HA -0.169 4.471 4.640 -0.001 0.000 0.199 259 D C -0.376 175.928 176.300 0.007 0.000 1.041 259 D CA 1.086 55.086 54.000 -0.000 0.000 1.013 259 D CB -0.438 40.358 40.800 -0.007 0.000 1.093 259 D HN 0.607 nan 8.370 nan 0.000 0.431 260 K N -0.277 120.127 120.400 0.006 0.000 2.498 260 K HA 0.267 4.586 4.320 -0.001 0.000 0.207 260 K C 1.579 178.201 176.600 0.037 0.000 1.033 260 K CA -0.283 56.013 56.287 0.015 0.000 1.138 260 K CB 0.343 32.844 32.500 0.002 0.000 0.860 260 K HN 0.235 nan 8.250 nan 0.000 0.490 261 M N 1.386 121.015 119.600 0.049 0.000 2.123 261 M HA -0.060 4.419 4.480 -0.001 0.000 0.263 261 M C 1.515 177.864 176.300 0.081 0.000 1.069 261 M CA 1.912 57.258 55.300 0.077 0.000 1.133 261 M CB -0.017 32.636 32.600 0.089 0.000 1.356 261 M HN 0.099 nan 8.290 nan 0.000 0.415 262 E N -0.290 119.946 120.200 0.061 0.000 2.110 262 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 262 E C 1.885 178.514 176.600 0.048 0.000 0.988 262 E CA 1.563 57.995 56.400 0.055 0.000 0.804 262 E CB -0.161 29.560 29.700 0.036 0.000 0.745 262 E HN 0.594 nan 8.360 nan 0.000 0.458 263 E N 0.230 120.454 120.200 0.040 0.000 2.072 263 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 263 E C 2.079 178.706 176.600 0.044 0.000 0.985 263 E CA 0.722 57.142 56.400 0.033 0.000 0.801 263 E CB -0.046 29.670 29.700 0.026 0.000 0.750 263 E HN 0.024 nan 8.360 nan 0.000 0.452 264 V N 1.015 120.970 119.914 0.068 0.000 2.548 264 V HA -0.211 3.908 4.120 -0.001 0.000 0.249 264 V C 1.848 177.991 176.094 0.082 0.000 1.055 264 V CA 1.711 64.072 62.300 0.101 0.000 1.065 264 V CB -0.368 31.533 31.823 0.130 0.000 0.681 264 V HN 0.251 nan 8.190 nan 0.000 0.462 265 E N 0.393 120.648 120.200 0.092 0.000 2.106 265 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 265 E C 2.339 178.968 176.600 0.049 0.000 0.984 265 E CA 1.151 57.619 56.400 0.114 0.000 0.806 265 E CB -0.316 29.511 29.700 0.212 0.000 0.750 265 E HN 0.592 nan 8.360 nan 0.000 0.458 266 A N 1.137 123.976 122.820 0.031 0.000 1.940 266 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 266 A C 2.019 179.577 177.584 -0.045 0.000 1.176 266 A CA 1.240 53.278 52.037 0.001 0.000 0.631 266 A CB -0.203 18.800 19.000 0.004 0.000 0.814 266 A HN 0.134 nan 8.150 nan 0.000 0.446 267 M N -0.449 119.112 119.600 -0.066 0.000 2.561 267 M HA 0.239 4.718 4.480 -0.001 0.000 0.238 267 M C 0.084 176.211 176.300 -0.287 0.000 1.131 267 M CA 0.223 55.442 55.300 -0.134 0.000 1.046 267 M CB -0.869 31.676 32.600 -0.091 0.000 1.532 267 M HN 0.223 nan 8.290 nan 0.000 0.497 268 L N 2.363 123.379 121.223 -0.344 0.000 2.623 268 L HA 0.109 4.448 4.340 -0.001 0.000 0.281 268 L C -0.483 175.941 176.870 -0.744 0.000 1.150 268 L CA 0.256 54.626 54.840 -0.785 0.000 0.965 268 L CB -0.454 41.093 42.059 -0.853 0.000 1.303 268 L HN 0.160 nan 8.230 nan 0.000 0.467 269 L N 4.298 125.154 121.223 -0.612 0.000 2.415 269 L HA 0.421 4.760 4.340 -0.001 0.000 0.256 269 L C -1.753 175.129 176.870 0.021 0.000 1.010 269 L CA -1.709 53.044 54.840 -0.146 0.000 0.826 269 L CB 1.928 43.907 42.059 -0.132 0.000 1.405 269 L HN 0.091 nan 8.230 nan 0.000 0.410 270 P HA -0.171 nan 4.420 nan 0.000 0.216 270 P C 0.797 178.085 177.300 -0.020 0.000 1.153 270 P CA 1.287 64.445 63.100 0.096 0.000 0.858 270 P CB 0.365 32.085 31.700 0.033 0.000 0.789 271 E N -1.658 118.498 120.200 -0.075 0.000 2.106 271 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 271 E C 2.135 178.606 176.600 -0.215 0.000 0.984 271 E CA 1.332 57.661 56.400 -0.119 0.000 0.806 271 E CB -1.176 28.461 29.700 -0.105 0.000 0.750 271 E HN 0.136 nan 8.360 nan 0.000 0.458 272 T N -0.000 114.353 114.554 -0.335 0.000 2.904 272 T HA -0.042 4.308 4.350 -0.001 0.000 0.267 272 T C 1.586 175.807 174.700 -0.799 0.000 1.059 272 T CA 0.508 62.223 62.100 -0.641 0.000 1.137 272 T CB -0.121 68.255 68.868 -0.819 0.000 0.879 272 T HN 0.018 nan 8.240 nan 0.000 0.467 273 L N 1.400 122.365 121.223 -0.430 0.000 2.056 273 L HA 0.145 4.485 4.340 -0.001 0.000 0.207 273 L C 2.356 179.204 176.870 -0.035 0.000 1.078 273 L CA 1.909 56.674 54.840 -0.124 0.000 0.749 273 L CB -0.555 41.604 42.059 0.166 0.000 0.901 273 L HN 0.077 nan 8.230 nan 0.000 0.433 274 K N -0.640 119.717 120.400 -0.072 0.000 2.057 274 K HA -0.251 4.068 4.320 -0.001 0.000 0.207 274 K C 2.424 178.982 176.600 -0.070 0.000 1.049 274 K CA 1.604 57.859 56.287 -0.053 0.000 0.931 274 K CB -0.141 32.322 32.500 -0.061 0.000 0.714 274 K HN 0.265 nan 8.250 nan 0.000 0.440 275 R N -0.270 120.150 120.500 -0.134 0.000 2.080 275 R HA -0.172 4.167 4.340 -0.001 0.000 0.236 275 R C 2.107 178.357 176.300 -0.084 0.000 1.137 275 R CA 1.971 57.987 56.100 -0.139 0.000 0.943 275 R CB -0.300 29.887 30.300 -0.188 0.000 0.846 275 R HN 0.301 nan 8.270 nan 0.000 0.431 276 W N 1.096 122.327 121.300 -0.117 0.000 2.317 276 W HA -0.167 4.492 4.660 -0.001 0.000 0.318 276 W C 2.298 178.715 176.519 -0.170 0.000 1.227 276 W CA 1.105 58.378 57.345 -0.120 0.000 1.269 276 W CB -0.880 28.593 29.460 0.022 0.000 1.155 276 W HN 0.229 nan 8.180 nan 0.000 0.484 277 R N -0.252 120.334 120.500 0.143 0.000 2.081 277 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 277 R C 1.609 177.883 176.300 -0.044 0.000 1.131 277 R CA 1.797 57.923 56.100 0.043 0.000 0.960 277 R CB -0.676 29.652 30.300 0.046 0.000 0.856 277 R HN 0.077 nan 8.270 nan 0.000 0.436 278 D N -0.167 120.190 120.400 -0.071 0.000 2.178 278 D HA -0.057 4.582 4.640 -0.001 0.000 0.202 278 D C 1.595 177.790 176.300 -0.175 0.000 0.974 278 D CA 1.081 55.020 54.000 -0.102 0.000 0.841 278 D CB -0.004 40.742 40.800 -0.090 0.000 0.953 278 D HN 0.024 nan 8.370 nan 0.000 0.478 279 S N -0.205 115.307 115.700 -0.313 0.000 2.496 279 S HA 0.092 4.561 4.470 -0.001 0.000 0.224 279 S C 0.891 175.228 174.600 -0.439 0.000 0.996 279 S CA -0.128 57.714 58.200 -0.596 0.000 0.927 279 S CB 0.090 62.414 63.200 -1.461 0.000 0.774 279 S HN 0.223 nan 8.310 nan 0.000 0.524 280 L N 2.769 123.852 121.223 -0.234 0.000 2.534 280 L HA 0.118 4.457 4.340 -0.001 0.000 0.271 280 L C 0.271 177.064 176.870 -0.128 0.000 1.178 280 L CA 0.535 55.313 54.840 -0.105 0.000 0.907 280 L CB 0.136 42.137 42.059 -0.097 0.000 1.164 280 L HN 0.218 nan 8.230 nan 0.000 0.482 281 E N 2.840 123.012 120.200 -0.046 0.000 2.317 281 E HA 0.379 4.728 4.350 -0.001 0.000 0.270 281 E C -1.167 175.418 176.600 -0.026 0.000 0.885 281 E CA -0.932 55.438 56.400 -0.050 0.000 0.760 281 E CB 2.045 31.791 29.700 0.078 0.000 1.227 281 E HN 0.182 nan 8.360 nan 0.000 0.434 282 F N 1.903 121.907 119.950 0.091 0.000 2.578 282 F HA 0.156 4.682 4.527 -0.001 0.000 0.376 282 F C 0.909 176.744 175.800 0.057 0.000 1.085 282 F CA 0.453 58.496 58.000 0.072 0.000 1.260 282 F CB 0.413 39.438 39.000 0.043 0.000 1.095 282 F HN 0.141 nan 8.300 nan 0.000 0.573 283 R N 2.492 123.114 120.500 0.205 0.000 2.604 283 R HA 0.268 4.607 4.340 -0.001 0.000 0.281 283 R C -1.209 175.089 176.300 -0.003 0.000 1.020 283 R CA -0.775 55.356 56.100 0.051 0.000 0.899 283 R CB 1.338 31.586 30.300 -0.087 0.000 1.205 283 R HN 0.683 nan 8.270 nan 0.000 0.450 284 E N 4.675 124.858 120.200 -0.029 0.000 1.944 284 E HA 0.104 4.453 4.350 -0.001 0.000 0.272 284 E C 0.044 176.581 176.600 -0.104 0.000 1.195 284 E CA -0.075 56.302 56.400 -0.039 0.000 0.926 284 E CB 0.468 30.158 29.700 -0.017 0.000 1.051 284 E HN 0.283 nan 8.360 nan 0.000 0.404 285 I N 2.660 123.156 120.570 -0.124 0.000 2.496 285 I HA 0.001 4.171 4.170 -0.001 0.000 0.285 285 I C 1.585 177.591 176.117 -0.184 0.000 1.080 285 I CA 0.525 61.719 61.300 -0.177 0.000 1.404 285 I CB 1.109 39.011 38.000 -0.164 0.000 1.403 285 I HN 0.619 nan 8.210 nan 0.000 0.539 286 G N 6.577 115.250 108.800 -0.211 0.000 2.454 286 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.214 286 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.214 286 G C 0.308 174.962 174.900 -0.409 0.000 1.217 286 G CA 0.167 45.086 45.100 -0.301 0.000 0.799 286 G HN 0.675 nan 8.290 nan 0.000 0.538 287 E N -0.820 119.187 120.200 -0.322 0.000 2.292 287 E HA 0.536 4.885 4.350 -0.001 0.000 0.272 287 E C -1.898 174.474 176.600 -0.380 0.000 0.881 287 E CA -0.819 55.291 56.400 -0.482 0.000 0.754 287 E CB 2.864 32.358 29.700 -0.343 0.000 1.201 287 E HN 0.114 nan 8.360 nan 0.000 0.425 288 L N 2.732 123.629 121.223 -0.543 0.000 2.385 288 L HA 0.497 4.836 4.340 -0.001 0.000 0.273 288 L C -2.000 174.607 176.870 -0.438 0.000 0.990 288 L CA -0.703 53.962 54.840 -0.291 0.000 0.821 288 L CB 0.917 42.864 42.059 -0.187 0.000 1.279 288 L HN 0.473 nan 8.230 nan 0.000 0.412 289 Y N 5.581 125.883 120.300 0.004 0.000 2.338 289 Y HA 0.696 5.245 4.550 -0.001 0.000 0.333 289 Y C -0.781 175.130 175.900 0.018 0.000 0.968 289 Y CA -0.686 57.424 58.100 0.018 0.000 1.123 289 Y CB 1.983 40.457 38.460 0.024 0.000 1.165 289 Y HN 0.556 nan 8.280 nan 0.000 0.452 290 L N 7.067 128.271 121.223 -0.032 0.000 2.410 290 L HA 0.730 5.069 4.340 -0.001 0.000 0.270 290 L C -2.767 174.007 176.870 -0.160 0.000 0.983 290 L CA -2.505 52.174 54.840 -0.269 0.000 0.822 290 L CB 2.201 43.869 42.059 -0.652 0.000 1.285 290 L HN 0.258 nan 8.230 nan 0.000 0.409 291 P HA 0.111 nan 4.420 nan 0.000 0.275 291 P C -1.351 176.055 177.300 0.176 0.000 1.228 291 P CA -0.451 62.744 63.100 0.158 0.000 0.786 291 P CB 0.759 32.624 31.700 0.275 0.000 0.927 292 K N 3.472 123.923 120.400 0.084 0.000 2.379 292 K HA 0.331 4.651 4.320 -0.001 0.000 0.284 292 K C -0.571 176.146 176.600 0.195 0.000 1.044 292 K CA -0.116 56.203 56.287 0.053 0.000 0.974 292 K CB -0.255 32.268 32.500 0.038 0.000 0.962 292 K HN 0.490 nan 8.250 nan 0.000 0.474 293 F N -0.029 119.996 119.950 0.125 0.000 2.654 293 F HA 0.435 4.960 4.527 -0.003 0.000 0.308 293 F C -1.112 174.764 175.800 0.127 0.000 1.108 293 F CA -1.024 57.039 58.000 0.106 0.000 0.957 293 F CB 1.790 40.852 39.000 0.103 0.000 1.309 293 F HN 0.255 nan 8.300 nan 0.000 0.446 294 S N 3.212 119.107 115.700 0.325 0.000 2.652 294 S HA 0.661 5.130 4.470 -0.001 0.000 0.252 294 S C -1.222 173.515 174.600 0.228 0.000 1.219 294 S CA -0.426 57.902 58.200 0.213 0.000 1.151 294 S CB 0.041 63.306 63.200 0.108 0.000 1.080 294 S HN 0.634 nan 8.310 nan 0.000 0.481 295 I N 4.104 124.841 120.570 0.278 0.000 2.359 295 I HA 0.521 4.690 4.170 -0.001 0.000 0.294 295 I C 0.055 176.264 176.117 0.153 0.000 0.987 295 I CA -0.551 60.870 61.300 0.201 0.000 1.225 295 I CB 2.008 40.141 38.000 0.222 0.000 1.366 295 I HN 0.640 nan 8.210 nan 0.000 0.466 296 S N 6.466 122.228 115.700 0.103 0.000 2.614 296 S HA 0.678 5.147 4.470 -0.001 0.000 0.288 296 S C -0.720 173.894 174.600 0.023 0.000 1.137 296 S CA -1.032 57.213 58.200 0.075 0.000 0.992 296 S CB 2.081 65.312 63.200 0.052 0.000 1.026 296 S HN 0.515 nan 8.310 nan 0.000 0.486 297 R N 1.651 122.145 120.500 -0.009 0.000 2.744 297 R HA 0.564 4.904 4.340 -0.001 0.000 0.279 297 R C -1.708 174.404 176.300 -0.313 0.000 0.977 297 R CA -0.543 55.435 56.100 -0.203 0.000 0.906 297 R CB 1.878 32.017 30.300 -0.268 0.000 1.197 297 R HN 0.750 nan 8.270 nan 0.000 0.463 298 D N 2.100 122.236 120.400 -0.439 0.000 2.492 298 D HA 0.333 4.972 4.640 -0.001 0.000 0.248 298 D C -0.822 175.242 176.300 -0.394 0.000 1.101 298 D CA -0.185 53.637 54.000 -0.296 0.000 0.840 298 D CB 1.532 42.259 40.800 -0.122 0.000 1.209 298 D HN 0.257 nan 8.370 nan 0.000 0.524 299 Y N 0.619 120.991 120.300 0.119 0.000 2.409 299 Y HA 0.252 4.803 4.550 0.001 0.000 0.343 299 Y C 0.667 176.620 175.900 0.089 0.000 0.973 299 Y CA -1.067 57.089 58.100 0.092 0.000 1.064 299 Y CB 1.411 39.929 38.460 0.096 0.000 1.207 299 Y HN 0.172 nan 8.280 nan 0.000 0.452 300 N N 3.322 122.147 118.700 0.208 0.000 2.419 300 N HA 0.205 4.944 4.740 -0.001 0.000 0.264 300 N C -0.319 175.256 175.510 0.108 0.000 1.031 300 N CA 0.016 53.147 53.050 0.136 0.000 0.951 300 N CB 0.873 39.406 38.487 0.077 0.000 1.101 300 N HN 0.846 nan 8.380 nan 0.000 0.488 301 L N 2.910 124.195 121.223 0.104 0.000 2.700 301 L HA 0.160 4.499 4.340 -0.001 0.000 0.234 301 L C 1.211 178.074 176.870 -0.011 0.000 1.156 301 L CA -0.260 54.610 54.840 0.050 0.000 0.946 301 L CB -0.146 41.972 42.059 0.097 0.000 1.216 301 L HN 0.419 nan 8.230 nan 0.000 0.493 302 N N 0.931 119.589 118.700 -0.071 0.000 2.039 302 N HA -0.182 4.557 4.740 -0.001 0.000 0.193 302 N C 1.330 176.632 175.510 -0.347 0.000 1.044 302 N CA 1.598 54.459 53.050 -0.315 0.000 0.847 302 N CB -0.141 38.167 38.487 -0.298 0.000 1.030 302 N HN 0.208 nan 8.380 nan 0.000 0.422 303 D N 0.578 120.856 120.400 -0.204 0.000 2.117 303 D HA -0.054 4.585 4.640 -0.001 0.000 0.197 303 D C 2.093 178.315 176.300 -0.129 0.000 0.987 303 D CA 0.535 54.438 54.000 -0.161 0.000 0.829 303 D CB -0.315 40.422 40.800 -0.105 0.000 0.961 303 D HN 0.287 nan 8.370 nan 0.000 0.460 304 I N 0.341 120.845 120.570 -0.110 0.000 2.226 304 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 304 I C 2.284 178.367 176.117 -0.056 0.000 1.100 304 I CA 0.737 61.977 61.300 -0.099 0.000 1.374 304 I CB -0.146 37.771 38.000 -0.138 0.000 1.057 304 I HN -0.003 nan 8.210 nan 0.000 0.413 305 L N 0.100 121.309 121.223 -0.024 0.000 2.141 305 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 305 L C 2.511 179.412 176.870 0.052 0.000 1.094 305 L CA 0.898 55.785 54.840 0.078 0.000 0.763 305 L CB -0.366 41.814 42.059 0.201 0.000 0.908 305 L HN 0.347 nan 8.230 nan 0.000 0.437 306 L N -0.266 120.915 121.223 -0.070 0.000 2.046 306 L HA -0.262 4.077 4.340 -0.001 0.000 0.208 306 L C 2.656 179.518 176.870 -0.013 0.000 1.077 306 L CA 1.429 56.233 54.840 -0.060 0.000 0.747 306 L CB -0.071 41.896 42.059 -0.153 0.000 0.896 306 L HN 0.337 nan 8.230 nan 0.000 0.432 307 Q N 0.314 120.097 119.800 -0.029 0.000 2.084 307 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 307 Q C 1.807 177.814 176.000 0.011 0.000 0.978 307 Q CA 1.556 57.349 55.803 -0.016 0.000 0.844 307 Q CB -0.320 28.397 28.738 -0.036 0.000 0.898 307 Q HN 0.560 nan 8.270 nan 0.000 0.426 308 L N -0.624 120.618 121.223 0.031 0.000 2.693 308 L HA 0.177 4.516 4.340 -0.001 0.000 0.242 308 L C 0.876 177.800 176.870 0.090 0.000 1.157 308 L CA 0.470 55.352 54.840 0.070 0.000 0.929 308 L CB -0.602 41.526 42.059 0.116 0.000 1.103 308 L HN 0.558 nan 8.230 nan 0.000 0.430 309 G N 0.731 109.576 108.800 0.074 0.000 2.132 309 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.234 309 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.234 309 G C 0.142 175.100 174.900 0.097 0.000 0.989 309 G CA -0.391 44.753 45.100 0.075 0.000 0.676 309 G HN 0.336 nan 8.290 nan 0.000 0.522 310 I N 1.406 122.057 120.570 0.134 0.000 2.361 310 I HA 0.296 4.466 4.170 -0.001 0.000 0.282 310 I C 1.181 177.458 176.117 0.266 0.000 1.075 310 I CA -0.008 61.401 61.300 0.183 0.000 1.205 310 I CB 0.529 38.669 38.000 0.232 0.000 1.406 310 I HN 0.518 nan 8.210 nan 0.000 0.481 311 E N 3.470 123.788 120.200 0.198 0.000 2.367 311 E HA -0.040 4.310 4.350 -0.001 0.000 0.204 311 E C 1.499 178.228 176.600 0.215 0.000 0.840 311 E CA -0.101 56.431 56.400 0.219 0.000 1.051 311 E CB 0.032 29.797 29.700 0.107 0.000 1.051 311 E HN 0.565 nan 8.360 nan 0.000 0.509 312 E N 1.454 121.724 120.200 0.116 0.000 2.110 312 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 312 E C 2.025 178.641 176.600 0.027 0.000 0.988 312 E CA 1.267 57.706 56.400 0.065 0.000 0.804 312 E CB -0.133 29.586 29.700 0.033 0.000 0.745 312 E HN 0.369 nan 8.360 nan 0.000 0.458 313 A N 0.072 122.870 122.820 -0.036 0.000 2.024 313 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 313 A C 1.462 178.855 177.584 -0.318 0.000 1.164 313 A CA 1.001 52.901 52.037 -0.229 0.000 0.643 313 A CB -0.597 18.170 19.000 -0.388 0.000 0.806 313 A HN 0.360 nan 8.150 nan 0.000 0.451 314 F N 0.230 120.174 119.950 -0.011 0.000 2.732 314 F HA 0.164 4.690 4.527 -0.001 0.000 0.303 314 F C 0.750 176.543 175.800 -0.012 0.000 1.110 314 F CA 0.256 58.249 58.000 -0.011 0.000 1.355 314 F CB -0.053 38.945 39.000 -0.004 0.000 1.081 314 F HN -0.074 nan 8.300 nan 0.000 0.565 315 T N -1.438 113.184 114.554 0.113 0.000 2.949 315 T HA 0.147 4.497 4.350 -0.001 0.000 0.287 315 T C 1.281 175.998 174.700 0.028 0.000 1.034 315 T CA -0.133 62.010 62.100 0.072 0.000 1.018 315 T CB 1.706 70.612 68.868 0.063 0.000 1.135 315 T HN 0.089 nan 8.240 nan 0.000 0.532 316 S N 0.752 116.464 115.700 0.021 0.000 2.419 316 S HA -0.147 4.322 4.470 -0.001 0.000 0.235 316 S C 1.383 175.982 174.600 -0.001 0.000 1.019 316 S CA 0.922 59.125 58.200 0.005 0.000 0.982 316 S CB -0.525 62.679 63.200 0.006 0.000 0.789 316 S HN 0.642 nan 8.310 nan 0.000 0.490 317 K N 1.823 122.227 120.400 0.006 0.000 2.525 317 K HA 0.332 4.651 4.320 -0.001 0.000 0.192 317 K C 0.707 177.304 176.600 -0.005 0.000 1.029 317 K CA 0.309 56.598 56.287 0.003 0.000 1.029 317 K CB -0.297 32.209 32.500 0.011 0.000 0.814 317 K HN 0.522 nan 8.250 nan 0.000 0.503 318 A N 2.050 124.860 122.820 -0.016 0.000 2.540 318 A HA -0.045 4.275 4.320 -0.001 0.000 0.239 318 A C -0.222 177.339 177.584 -0.038 0.000 1.061 318 A CA 0.133 52.147 52.037 -0.038 0.000 0.758 318 A CB 0.159 19.117 19.000 -0.070 0.000 0.991 318 A HN 0.120 nan 8.150 nan 0.000 0.502 319 D N 2.724 123.104 120.400 -0.034 0.000 2.462 319 D HA 0.392 5.031 4.640 -0.001 0.000 0.249 319 D C -0.515 175.764 176.300 -0.035 0.000 1.117 319 D CA -0.086 53.906 54.000 -0.014 0.000 0.900 319 D CB 0.338 41.155 40.800 0.029 0.000 1.039 319 D HN 0.417 nan 8.370 nan 0.000 0.516 320 L N 2.827 124.006 121.223 -0.074 0.000 3.096 320 L HA 0.123 4.462 4.340 -0.001 0.000 0.247 320 L C 1.785 178.584 176.870 -0.118 0.000 1.321 320 L CA -0.211 54.550 54.840 -0.131 0.000 1.044 320 L CB 0.313 42.260 42.059 -0.187 0.000 1.434 320 L HN 0.219 nan 8.230 nan 0.000 0.533 321 S N -1.571 114.121 115.700 -0.012 0.000 2.453 321 S HA -0.078 4.391 4.470 -0.001 0.000 0.231 321 S C 1.982 176.591 174.600 0.015 0.000 1.005 321 S CA 0.746 58.947 58.200 0.003 0.000 0.949 321 S CB -0.198 63.022 63.200 0.034 0.000 0.774 321 S HN 0.515 nan 8.310 nan 0.000 0.510 322 G N 1.578 110.403 108.800 0.042 0.000 2.498 322 G HA2 0.015 3.975 3.960 -0.001 0.000 0.219 322 G HA3 0.015 3.975 3.960 -0.001 0.000 0.219 322 G C 1.238 175.988 174.900 -0.250 0.000 1.119 322 G CA 0.714 45.802 45.100 -0.020 0.000 0.766 322 G HN 0.571 nan 8.290 nan 0.000 0.552 323 I N 0.836 121.120 120.570 -0.477 0.000 2.188 323 I HA -0.071 4.098 4.170 -0.001 0.000 0.237 323 I C 3.040 178.926 176.117 -0.385 0.000 1.073 323 I CA 1.809 62.619 61.300 -0.817 0.000 1.359 323 I CB -0.255 37.276 38.000 -0.783 0.000 1.083 323 I HN 0.286 nan 8.210 nan 0.000 0.412 324 T N -3.048 111.367 114.554 -0.232 0.000 3.023 324 T HA 0.361 4.711 4.350 -0.001 0.000 0.249 324 T C 1.455 176.112 174.700 -0.071 0.000 1.050 324 T CA 0.632 62.657 62.100 -0.125 0.000 1.088 324 T CB 0.992 69.798 68.868 -0.104 0.000 0.946 324 T HN 0.516 nan 8.240 nan 0.000 0.480 325 G N 1.090 109.852 108.800 -0.063 0.000 2.380 325 G HA2 0.216 4.175 3.960 -0.001 0.000 0.197 325 G HA3 0.216 4.175 3.960 -0.001 0.000 0.197 325 G C 0.157 175.036 174.900 -0.035 0.000 1.001 325 G CA -0.212 44.868 45.100 -0.034 0.000 0.668 325 G HN 1.123 nan 8.290 nan 0.000 0.483 326 A N -0.157 122.637 122.820 -0.044 0.000 2.386 326 A HA 0.842 5.161 4.320 -0.001 0.000 0.308 326 A C 0.267 177.825 177.584 -0.044 0.000 1.128 326 A CA -0.573 51.441 52.037 -0.039 0.000 0.789 326 A CB 0.869 19.848 19.000 -0.035 0.000 1.325 326 A HN 0.307 nan 8.150 nan 0.000 0.437 327 R N 1.874 122.352 120.500 -0.037 0.000 4.576 327 R HA 0.066 4.406 4.340 -0.001 0.000 0.185 327 R C 0.210 176.484 176.300 -0.042 0.000 1.837 327 R CA 0.134 56.211 56.100 -0.038 0.000 1.520 327 R CB -0.264 30.019 30.300 -0.028 0.000 1.403 327 R HN 0.664 nan 8.270 nan 0.000 0.831 328 N N 0.673 119.341 118.700 -0.053 0.000 2.200 328 N HA 0.046 4.785 4.740 -0.001 0.000 0.224 328 N C -0.354 175.118 175.510 -0.064 0.000 1.179 328 N CA -0.054 52.965 53.050 -0.050 0.000 0.877 328 N CB 0.782 39.242 38.487 -0.044 0.000 1.072 328 N HN 0.193 nan 8.380 nan 0.000 0.519 329 L N 0.733 121.907 121.223 -0.081 0.000 2.401 329 L HA 0.825 5.164 4.340 -0.001 0.000 0.266 329 L C -0.825 175.981 176.870 -0.106 0.000 0.991 329 L CA -0.875 53.904 54.840 -0.102 0.000 0.818 329 L CB 2.179 44.154 42.059 -0.139 0.000 1.321 329 L HN 0.097 nan 8.230 nan 0.000 0.413 330 A N 2.130 124.886 122.820 -0.108 0.000 2.515 330 A HA 0.730 5.049 4.320 -0.001 0.000 0.298 330 A C -1.095 176.404 177.584 -0.142 0.000 1.059 330 A CA -0.529 51.438 52.037 -0.116 0.000 0.698 330 A CB 1.856 20.817 19.000 -0.065 0.000 1.289 330 A HN 0.310 nan 8.150 nan 0.000 0.404 331 V N 2.607 122.385 119.914 -0.226 0.000 2.415 331 V HA 0.176 4.295 4.120 -0.001 0.000 0.267 331 V C 1.649 177.708 176.094 -0.059 0.000 1.042 331 V CA 0.977 63.121 62.300 -0.260 0.000 1.000 331 V CB 0.580 32.025 31.823 -0.629 0.000 1.015 331 V HN 1.151 nan 8.190 nan 0.000 0.478 332 S N 3.767 119.468 115.700 0.002 0.000 2.414 332 S HA -0.007 4.462 4.470 -0.001 0.000 0.227 332 S C 0.597 175.297 174.600 0.166 0.000 1.022 332 S CA 1.007 59.252 58.200 0.073 0.000 0.958 332 S CB 0.054 63.256 63.200 0.004 0.000 0.797 332 S HN 0.879 nan 8.310 nan 0.000 0.493 333 Q N -0.480 119.427 119.800 0.178 0.000 2.574 333 Q HA 0.432 4.771 4.340 -0.001 0.000 0.265 333 Q C -2.491 173.633 176.000 0.206 0.000 0.975 333 Q CA -0.672 55.255 55.803 0.207 0.000 0.923 333 Q CB 1.531 30.334 28.738 0.108 0.000 1.518 333 Q HN 0.141 nan 8.270 nan 0.000 0.401 334 V N 3.550 123.614 119.914 0.250 0.000 2.443 334 V HA 0.613 4.732 4.120 -0.001 0.000 0.293 334 V C -0.109 176.103 176.094 0.197 0.000 1.021 334 V CA -0.490 61.940 62.300 0.216 0.000 0.848 334 V CB 1.428 33.408 31.823 0.261 0.000 0.998 334 V HN 0.603 nan 8.190 nan 0.000 0.424 335 V N 2.022 122.052 119.914 0.193 0.000 3.019 335 V HA 0.846 4.965 4.120 -0.001 0.000 0.317 335 V C -0.898 175.374 176.094 0.296 0.000 1.094 335 V CA -0.719 61.708 62.300 0.212 0.000 1.000 335 V CB 2.017 33.930 31.823 0.150 0.000 1.060 335 V HN 0.989 nan 8.190 nan 0.000 0.443 336 H N 0.857 120.055 119.070 0.212 0.000 2.966 336 H HA 0.616 5.171 4.556 -0.001 0.000 0.347 336 H C -1.039 174.438 175.328 0.248 0.000 1.048 336 H CA -0.453 55.749 56.048 0.257 0.000 1.295 336 H CB 1.800 31.752 29.762 0.316 0.000 1.744 336 H HN 0.845 nan 8.280 nan 0.000 0.513 337 K N 3.693 123.944 120.400 -0.249 0.000 2.292 337 K HA 0.817 5.136 4.320 -0.001 0.000 0.257 337 K C -1.384 175.093 176.600 -0.205 0.000 0.940 337 K CA -0.990 55.211 56.287 -0.144 0.000 0.811 337 K CB 2.330 34.808 32.500 -0.036 0.000 1.120 337 K HN 0.570 nan 8.250 nan 0.000 0.428 338 A N 1.925 124.746 122.820 0.001 0.000 2.515 338 A HA 0.744 5.064 4.320 -0.001 0.000 0.298 338 A C -1.352 176.335 177.584 0.173 0.000 1.059 338 A CA -0.699 51.439 52.037 0.168 0.000 0.698 338 A CB 1.611 20.850 19.000 0.400 0.000 1.289 338 A HN 0.358 nan 8.150 nan 0.000 0.404 339 V N 1.642 121.661 119.914 0.176 0.000 2.733 339 V HA 0.619 4.738 4.120 -0.001 0.000 0.306 339 V C -1.198 174.943 176.094 0.080 0.000 1.084 339 V CA -0.365 62.009 62.300 0.124 0.000 0.905 339 V CB 1.583 33.462 31.823 0.092 0.000 1.010 339 V HN 0.874 nan 8.190 nan 0.000 0.424 340 L N 3.470 124.744 121.223 0.085 0.000 2.385 340 L HA 0.796 5.135 4.340 -0.001 0.000 0.273 340 L C -1.298 175.619 176.870 0.078 0.000 0.990 340 L CA 0.060 54.914 54.840 0.025 0.000 0.821 340 L CB 2.118 44.206 42.059 0.049 0.000 1.279 340 L HN 0.599 nan 8.230 nan 0.000 0.412 341 D N 3.627 124.060 120.400 0.055 0.000 2.391 341 D HA 0.509 5.149 4.640 -0.001 0.000 0.245 341 D C -0.965 175.396 176.300 0.102 0.000 1.069 341 D CA -0.019 54.037 54.000 0.093 0.000 0.831 341 D CB 2.463 43.340 40.800 0.130 0.000 1.204 341 D HN 0.159 nan 8.370 nan 0.000 0.503 342 V N 3.775 123.589 119.914 -0.166 0.000 2.384 342 V HA 0.631 4.751 4.120 -0.001 0.000 0.287 342 V C -0.415 175.673 176.094 -0.010 0.000 1.020 342 V CA -0.645 61.520 62.300 -0.225 0.000 0.850 342 V CB 0.375 31.832 31.823 -0.609 0.000 0.987 342 V HN 0.444 nan 8.190 nan 0.000 0.436 343 F N 1.290 121.251 119.950 0.019 0.000 2.754 343 F HA 0.698 5.225 4.527 -0.001 0.000 0.320 343 F C 0.916 176.839 175.800 0.206 0.000 1.156 343 F CA -1.316 56.704 58.000 0.034 0.000 0.950 343 F CB 0.986 39.992 39.000 0.010 0.000 1.388 343 F HN 0.253 nan 8.300 nan 0.000 0.485 344 E N 0.210 120.602 120.200 0.319 0.000 2.085 344 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 344 E C 1.442 178.340 176.600 0.497 0.000 0.994 344 E CA 2.264 58.869 56.400 0.342 0.000 0.801 344 E CB -0.182 29.680 29.700 0.270 0.000 0.743 344 E HN 0.729 nan 8.360 nan 0.000 0.453 345 E N -0.778 119.661 120.200 0.398 0.000 2.112 345 E HA 0.170 4.519 4.350 -0.001 0.000 0.190 345 E C 0.853 177.463 176.600 0.017 0.000 0.979 345 E CA 0.978 57.557 56.400 0.298 0.000 0.814 345 E CB 0.320 30.232 29.700 0.353 0.000 0.762 345 E HN 0.250 nan 8.360 nan 0.000 0.460 346 G N -1.686 106.696 108.800 -0.696 0.000 2.450 346 G HA2 0.350 4.309 3.960 -0.001 0.000 0.273 346 G HA3 0.350 4.309 3.960 -0.001 0.000 0.273 346 G C -1.020 172.923 174.900 -1.595 0.000 1.221 346 G CA -0.457 43.864 45.100 -1.298 0.000 0.900 346 G HN -0.069 nan 8.290 nan 0.000 0.483 347 T N 0.261 114.179 114.554 -1.061 0.000 2.893 347 T HA 0.697 5.047 4.350 -0.001 0.000 0.291 347 T C -1.208 173.282 174.700 -0.351 0.000 1.028 347 T CA -0.370 61.380 62.100 -0.583 0.000 0.995 347 T CB 2.125 70.835 68.868 -0.263 0.000 1.051 347 T HN 0.608 nan 8.240 nan 0.000 0.470 348 E N 0.945 121.129 120.200 -0.027 0.000 2.287 348 E HA 0.561 4.911 4.350 -0.001 0.000 0.274 348 E C -1.276 175.294 176.600 -0.050 0.000 0.896 348 E CA -0.745 55.629 56.400 -0.044 0.000 0.788 348 E CB 1.221 31.012 29.700 0.151 0.000 1.244 348 E HN 0.743 nan 8.360 nan 0.000 0.408 349 A N 3.498 126.246 122.820 -0.120 0.000 2.437 349 A HA 0.395 4.715 4.320 -0.001 0.000 0.303 349 A C 0.160 177.812 177.584 0.115 0.000 1.324 349 A CA -0.224 51.778 52.037 -0.059 0.000 0.983 349 A CB 0.263 19.236 19.000 -0.045 0.000 1.142 349 A HN 0.555 nan 8.150 nan 0.000 0.541 369 I N 3.221 123.742 120.570 -0.082 0.000 2.405 369 I HA 0.281 4.450 4.170 -0.001 0.000 0.280 369 I C 0.179 176.278 176.117 -0.030 0.000 1.027 369 I CA -0.553 60.723 61.300 -0.041 0.000 1.161 369 I CB 1.411 39.410 38.000 -0.001 0.000 1.300 369 I HN 0.493 nan 8.210 nan 0.000 0.463 370 T N 6.024 120.565 114.554 -0.022 0.000 2.747 370 T HA 0.291 4.640 4.350 -0.001 0.000 0.301 370 T C 0.045 174.750 174.700 0.010 0.000 0.952 370 T CA -0.359 61.721 62.100 -0.034 0.000 0.983 370 T CB 0.216 69.109 68.868 0.042 0.000 0.930 370 T HN 0.509 nan 8.240 nan 0.000 0.494 371 R N 2.908 123.361 120.500 -0.079 0.000 2.409 371 R HA 0.399 4.739 4.340 -0.001 0.000 0.313 371 R C -1.303 174.916 176.300 -0.134 0.000 0.953 371 R CA -0.727 55.390 56.100 0.029 0.000 0.849 371 R CB 0.377 30.665 30.300 -0.021 0.000 1.171 371 R HN 0.378 nan 8.270 nan 0.000 0.458 372 F N 5.117 125.025 119.950 -0.069 0.000 2.606 372 F HA 0.174 4.700 4.527 -0.002 0.000 0.347 372 F C 0.701 176.504 175.800 0.005 0.000 1.207 372 F CA -0.567 57.343 58.000 -0.149 0.000 1.306 372 F CB 0.398 39.107 39.000 -0.485 0.000 1.657 372 F HN 0.611 nan 8.300 nan 0.000 0.606 373 N N 1.641 120.364 118.700 0.038 0.000 2.273 373 N HA 0.094 4.833 4.740 -0.001 0.000 0.231 373 N C -0.164 175.002 175.510 -0.573 0.000 1.134 373 N CA -0.364 52.649 53.050 -0.060 0.000 0.856 373 N CB 0.208 38.719 38.487 0.041 0.000 1.068 373 N HN 0.529 nan 8.380 nan 0.000 0.510 374 R N -2.310 117.865 120.500 -0.541 0.000 2.734 374 R HA 0.580 4.919 4.340 -0.001 0.000 0.271 374 R C -3.259 173.067 176.300 0.042 0.000 1.021 374 R CA -1.707 54.070 56.100 -0.539 0.000 0.893 374 R CB -0.020 30.159 30.300 -0.201 0.000 1.244 374 R HN -0.242 nan 8.270 nan 0.000 0.464 375 P HA -0.097 nan 4.420 nan 0.000 0.261 375 P C -1.227 176.334 177.300 0.436 0.000 1.158 375 P CA 0.667 63.993 63.100 0.377 0.000 0.758 375 P CB 0.007 31.833 31.700 0.211 0.000 0.763 376 F N 1.765 121.892 119.950 0.296 0.000 2.664 376 F HA 0.732 5.259 4.527 -0.001 0.000 0.317 376 F C -1.822 174.126 175.800 0.246 0.000 1.108 376 F CA -1.651 56.532 58.000 0.306 0.000 0.957 376 F CB 0.588 39.909 39.000 0.535 0.000 1.365 376 F HN -0.127 nan 8.300 nan 0.000 0.475 377 L N 2.739 124.184 121.223 0.371 0.000 2.334 377 L HA 0.632 4.971 4.340 -0.001 0.000 0.276 377 L C -0.437 176.583 176.870 0.250 0.000 1.014 377 L CA -0.752 54.203 54.840 0.191 0.000 0.815 377 L CB 1.730 43.871 42.059 0.137 0.000 1.268 377 L HN 0.893 nan 8.230 nan 0.000 0.428 378 M N 4.565 124.218 119.600 0.089 0.000 2.190 378 M HA 0.621 5.100 4.480 -0.001 0.000 0.312 378 M C -1.684 174.579 176.300 -0.061 0.000 0.990 378 M CA -0.214 55.019 55.300 -0.111 0.000 0.927 378 M CB 1.166 33.720 32.600 -0.076 0.000 1.571 378 M HN 0.453 nan 8.290 nan 0.000 0.427 379 I N 6.481 126.998 120.570 -0.089 0.000 2.382 379 I HA 0.402 4.571 4.170 -0.001 0.000 0.286 379 I C -0.649 175.458 176.117 -0.017 0.000 1.002 379 I CA -0.691 60.598 61.300 -0.019 0.000 1.135 379 I CB 1.567 39.597 38.000 0.049 0.000 1.288 379 I HN 0.706 nan 8.210 nan 0.000 0.448 380 I N 6.687 127.272 120.570 0.025 0.000 2.396 380 I HA 0.488 4.657 4.170 -0.001 0.000 0.292 380 I C -0.356 175.764 176.117 0.005 0.000 0.999 380 I CA -0.619 60.730 61.300 0.082 0.000 1.310 380 I CB 1.895 39.936 38.000 0.068 0.000 1.404 380 I HN 0.276 nan 8.210 nan 0.000 0.496 381 V N 8.045 127.978 119.914 0.031 0.000 2.969 381 V HA 0.471 4.591 4.120 -0.001 0.000 0.304 381 V C -2.372 173.696 176.094 -0.043 0.000 1.192 381 V CA -1.588 60.606 62.300 -0.176 0.000 0.962 381 V CB 3.121 34.883 31.823 -0.101 0.000 1.045 381 V HN 0.536 nan 8.190 nan 0.000 0.428 382 P HA 0.279 nan 4.420 nan 0.000 0.274 382 P C 0.515 177.859 177.300 0.072 0.000 1.256 382 P CA 0.086 63.252 63.100 0.110 0.000 0.795 382 P CB 0.843 32.597 31.700 0.090 0.000 1.038 383 T N -0.490 114.138 114.554 0.123 0.000 2.812 383 T HA -0.083 4.267 4.350 -0.001 0.000 0.264 383 T C 0.599 175.333 174.700 0.056 0.000 1.042 383 T CA 1.740 63.896 62.100 0.094 0.000 1.140 383 T CB -0.637 68.297 68.868 0.111 0.000 0.870 383 T HN 0.600 nan 8.240 nan 0.000 0.445 384 D N 1.553 121.986 120.400 0.055 0.000 2.755 384 D HA 0.222 4.861 4.640 -0.001 0.000 0.257 384 D C -0.149 176.161 176.300 0.017 0.000 1.291 384 D CA -0.309 53.715 54.000 0.039 0.000 0.836 384 D CB -0.219 40.613 40.800 0.054 0.000 1.059 384 D HN 0.243 nan 8.370 nan 0.000 0.486 385 T N -1.850 112.696 114.554 -0.014 0.000 2.749 385 T HA 0.195 4.544 4.350 -0.001 0.000 0.310 385 T C 0.054 174.702 174.700 -0.087 0.000 1.496 385 T CA -0.627 61.443 62.100 -0.050 0.000 1.006 385 T CB 1.842 70.673 68.868 -0.062 0.000 1.457 385 T HN -0.142 nan 8.240 nan 0.000 0.497 386 Q N 0.013 119.751 119.800 -0.104 0.000 2.356 386 Q HA 0.313 4.653 4.340 -0.001 0.000 0.205 386 Q C 0.241 176.131 176.000 -0.183 0.000 0.901 386 Q CA 0.285 56.018 55.803 -0.116 0.000 0.938 386 Q CB -0.172 28.513 28.738 -0.088 0.000 1.081 386 Q HN 0.584 nan 8.270 nan 0.000 0.517 387 N N -0.262 118.299 118.700 -0.232 0.000 2.273 387 N HA 0.054 4.793 4.740 -0.001 0.000 0.227 387 N C -0.730 174.510 175.510 -0.450 0.000 1.292 387 N CA 0.767 53.630 53.050 -0.313 0.000 0.875 387 N CB 0.470 38.768 38.487 -0.314 0.000 1.105 387 N HN 0.156 nan 8.380 nan 0.000 0.434 388 I N 2.014 122.324 120.570 -0.433 0.000 2.439 388 I HA 0.174 4.343 4.170 -0.001 0.000 0.283 388 I C -0.108 175.767 176.117 -0.403 0.000 1.023 388 I CA -0.470 60.568 61.300 -0.437 0.000 1.100 388 I CB 0.946 38.723 38.000 -0.372 0.000 1.238 388 I HN 0.472 nan 8.210 nan 0.000 0.445 389 F N 5.038 124.832 119.950 -0.260 0.000 2.098 389 F HA 0.107 4.633 4.527 -0.002 0.000 0.294 389 F C 0.637 175.981 175.800 -0.760 0.000 1.107 389 F CA 0.977 58.706 58.000 -0.451 0.000 1.234 389 F CB -0.252 38.519 39.000 -0.383 0.000 1.002 389 F HN 0.177 nan 8.300 nan 0.000 0.472 390 F N -1.118 118.777 119.950 -0.093 0.000 2.599 390 F HA 0.549 5.076 4.527 -0.001 0.000 0.311 390 F C -0.208 175.455 175.800 -0.228 0.000 1.076 390 F CA -1.164 56.738 58.000 -0.162 0.000 0.937 390 F CB 2.074 41.011 39.000 -0.104 0.000 1.282 390 F HN -0.323 nan 8.300 nan 0.000 0.460 391 M N 2.367 121.902 119.600 -0.110 0.000 2.433 391 M HA 0.708 5.187 4.480 -0.001 0.000 0.290 391 M C -1.655 174.692 176.300 0.078 0.000 1.173 391 M CA -0.117 55.113 55.300 -0.116 0.000 0.905 391 M CB 2.154 34.555 32.600 -0.332 0.000 1.692 391 M HN 0.671 nan 8.290 nan 0.000 0.462 392 S N 2.567 118.354 115.700 0.145 0.000 2.550 392 S HA 0.596 5.065 4.470 -0.001 0.000 0.270 392 S C -1.692 173.005 174.600 0.162 0.000 1.145 392 S CA -1.081 57.255 58.200 0.226 0.000 0.852 392 S CB 2.098 65.414 63.200 0.193 0.000 1.119 392 S HN 0.814 nan 8.310 nan 0.000 0.465 393 K N 1.594 122.112 120.400 0.196 0.000 2.274 393 K HA 0.582 4.901 4.320 -0.001 0.000 0.262 393 K C -1.507 175.001 176.600 -0.153 0.000 0.961 393 K CA -0.704 55.623 56.287 0.068 0.000 0.833 393 K CB 1.618 34.262 32.500 0.239 0.000 1.102 393 K HN 0.618 nan 8.250 nan 0.000 0.436 394 V N 4.502 124.124 119.914 -0.488 0.000 2.304 394 V HA 0.102 4.222 4.120 -0.001 0.000 0.269 394 V C 0.825 176.753 176.094 -0.277 0.000 1.036 394 V CA -0.260 61.657 62.300 -0.638 0.000 0.840 394 V CB 1.089 32.060 31.823 -1.420 0.000 1.036 394 V HN 0.914 nan 8.190 nan 0.000 0.466 395 T N 2.918 117.422 114.554 -0.083 0.000 2.983 395 T HA 0.067 4.416 4.350 -0.001 0.000 0.250 395 T C 0.779 175.584 174.700 0.176 0.000 1.037 395 T CA 0.747 62.906 62.100 0.097 0.000 1.142 395 T CB -0.031 68.882 68.868 0.075 0.000 0.876 395 T HN 0.523 nan 8.240 nan 0.000 0.455 396 N N 0.750 119.443 118.700 -0.011 0.000 2.549 396 N HA 0.250 4.989 4.740 -0.001 0.000 0.290 396 N C -2.583 172.808 175.510 -0.198 0.000 1.122 396 N CA -1.988 51.013 53.050 -0.081 0.000 0.885 396 N CB 2.205 40.709 38.487 0.029 0.000 1.455 396 N HN -0.145 nan 8.380 nan 0.000 0.521 397 P HA -0.033 nan 4.420 nan 0.000 0.226 397 P C -0.045 177.227 177.300 -0.046 0.000 1.153 397 P CA 0.872 63.862 63.100 -0.183 0.000 0.777 397 P CB 0.301 31.886 31.700 -0.193 0.000 0.794 398 K N 0.637 121.004 120.400 -0.054 0.000 3.100 398 K HA 0.126 4.446 4.320 -0.001 0.000 0.256 398 K C 0.615 177.219 176.600 0.007 0.000 1.146 398 K CA 0.161 56.448 56.287 -0.001 0.000 1.233 398 K CB -0.043 32.462 32.500 0.009 0.000 1.226 398 K HN 0.277 nan 8.250 nan 0.000 0.442 399 Q N 0.054 119.859 119.800 0.009 0.000 2.438 399 Q HA 0.394 4.733 4.340 -0.001 0.000 0.272 399 Q C -1.615 174.401 176.000 0.025 0.000 0.994 399 Q CA -0.140 55.671 55.803 0.014 0.000 0.887 399 Q CB 1.944 30.687 28.738 0.007 0.000 1.432 399 Q HN 0.260 nan 8.270 nan 0.000 0.392 400 A N 0.000 122.837 122.820 0.029 0.000 2.254 400 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 400 A CA 0.000 52.060 52.037 0.039 0.000 0.836 400 A CB 0.000 19.029 19.000 0.049 0.000 0.831 400 A HN 0.000 nan 8.150 nan 0.000 0.486