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 2xq5_1_D DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.187 177.300 -0.188 0.000 1.155 7 P CA 0.000 63.138 63.100 0.063 0.000 0.800 7 P CB 0.000 31.754 31.700 0.090 0.000 0.726 8 P HA 0.268 nan 4.420 nan 0.000 0.277 8 P C -2.425 174.376 177.300 -0.832 0.000 1.240 8 P CA -1.763 60.513 63.100 -1.373 0.000 0.798 8 P CB -0.096 31.096 31.700 -0.846 0.000 0.979 9 P HA 0.169 nan 4.420 nan 0.000 0.269 9 P C 0.216 177.344 177.300 -0.287 0.000 1.263 9 P CA 0.080 62.934 63.100 -0.411 0.000 0.813 9 P CB -0.026 31.508 31.700 -0.276 0.000 0.868 10 I N 2.584 123.036 120.570 -0.197 0.000 2.742 10 I HA 0.122 4.298 4.170 0.011 0.000 0.287 10 I C 1.085 177.140 176.117 -0.104 0.000 1.186 10 I CA 0.399 61.616 61.300 -0.138 0.000 1.417 10 I CB -0.061 37.880 38.000 -0.098 0.000 1.377 10 I HN 0.381 nan 8.210 nan 0.000 0.556 11 A N 5.437 128.201 122.820 -0.094 0.000 2.443 11 A HA 0.573 4.900 4.320 0.011 0.000 0.278 11 A C 0.034 177.588 177.584 -0.050 0.000 1.252 11 A CA -0.613 51.384 52.037 -0.067 0.000 0.816 11 A CB 1.191 20.151 19.000 -0.068 0.000 1.369 11 A HN 0.676 nan 8.150 nan 0.000 0.446 12 D N -0.561 119.816 120.400 -0.037 0.000 2.449 12 D HA 0.228 4.874 4.640 0.011 0.000 0.210 12 D C -0.114 176.170 176.300 -0.028 0.000 1.094 12 D CA 0.607 54.589 54.000 -0.031 0.000 0.846 12 D CB 0.859 41.645 40.800 -0.024 0.000 1.003 12 D HN 0.448 nan 8.370 nan 0.000 0.504 13 E N -0.276 119.907 120.200 -0.028 0.000 2.425 13 E HA 0.342 4.698 4.350 0.011 0.000 0.272 13 E C -2.673 173.912 176.600 -0.025 0.000 1.061 13 E CA -1.790 54.595 56.400 -0.025 0.000 0.877 13 E CB 0.629 30.318 29.700 -0.019 0.000 1.590 13 E HN -0.281 nan 8.360 nan 0.000 0.462 14 P HA 0.020 nan 4.420 nan 0.000 0.257 14 P C -0.278 177.018 177.300 -0.008 0.000 1.189 14 P CA -0.043 63.045 63.100 -0.019 0.000 0.780 14 P CB -0.130 31.559 31.700 -0.018 0.000 0.772 15 L N 4.446 125.665 121.223 -0.007 0.000 2.477 15 L HA 0.176 4.523 4.340 0.011 0.000 0.272 15 L C 0.038 176.935 176.870 0.044 0.000 1.157 15 L CA 0.827 55.680 54.840 0.022 0.000 0.889 15 L CB -0.031 42.035 42.059 0.011 0.000 1.158 15 L HN 0.184 nan 8.230 nan 0.000 0.473 16 T N 5.301 119.894 114.554 0.065 0.000 2.761 16 T HA 0.380 4.737 4.350 0.011 0.000 0.296 16 T C -0.256 174.521 174.700 0.128 0.000 0.934 16 T CA -0.246 61.897 62.100 0.072 0.000 1.091 16 T CB 0.492 69.394 68.868 0.057 0.000 0.896 16 T HN 0.453 nan 8.240 nan 0.000 0.515 17 V N 6.388 126.366 119.914 0.106 0.000 2.394 17 V HA 0.326 4.452 4.120 0.011 0.000 0.282 17 V C 0.326 176.498 176.094 0.131 0.000 1.031 17 V CA -0.985 61.403 62.300 0.145 0.000 0.881 17 V CB 1.294 33.142 31.823 0.042 0.000 0.982 17 V HN 0.777 nan 8.190 nan 0.000 0.451 18 N N 3.483 122.289 118.700 0.176 0.000 2.426 18 N HA 0.378 5.124 4.740 0.011 0.000 0.257 18 N C 0.105 175.710 175.510 0.158 0.000 1.002 18 N CA -0.177 52.958 53.050 0.142 0.000 0.942 18 N CB 2.077 40.639 38.487 0.124 0.000 1.112 18 N HN 0.811 nan 8.380 nan 0.000 0.499 19 T N -1.009 113.635 114.554 0.150 0.000 2.923 19 T HA 0.868 5.224 4.350 0.011 0.000 0.281 19 T C 0.474 175.304 174.700 0.217 0.000 0.995 19 T CA -0.948 61.259 62.100 0.179 0.000 0.985 19 T CB 2.104 71.086 68.868 0.189 0.000 1.114 19 T HN 0.463 nan 8.240 nan 0.000 0.548 20 G N -0.253 108.676 108.800 0.214 0.000 2.498 20 G HA2 0.497 4.463 3.960 0.011 0.000 0.301 20 G HA3 0.497 4.463 3.960 0.011 0.000 0.301 20 G C -1.760 173.230 174.900 0.149 0.000 1.577 20 G CA -0.963 44.274 45.100 0.228 0.000 0.868 20 G HN 0.874 nan 8.290 nan 0.000 0.599 21 I N 1.435 122.089 120.570 0.140 0.000 2.468 21 I HA 0.259 4.436 4.170 0.011 0.000 0.285 21 I C -1.339 175.050 176.117 0.453 0.000 1.039 21 I CA -0.805 60.648 61.300 0.254 0.000 1.074 21 I CB 2.385 40.437 38.000 0.086 0.000 1.228 21 I HN 0.572 nan 8.210 nan 0.000 0.436 22 Y N 7.391 127.918 120.300 0.378 0.000 2.700 22 Y HA 0.440 4.996 4.550 0.011 0.000 0.333 22 Y C 0.019 176.032 175.900 0.187 0.000 1.036 22 Y CA -0.564 57.728 58.100 0.319 0.000 1.287 22 Y CB 0.535 39.211 38.460 0.360 0.000 1.132 22 Y HN 0.407 nan 8.280 nan 0.000 0.510 23 L N 7.341 128.551 121.223 -0.021 0.000 2.628 23 L HA -0.108 4.238 4.340 0.011 0.000 0.274 23 L C 0.847 177.577 176.870 -0.234 0.000 1.209 23 L CA 0.755 55.504 54.840 -0.153 0.000 0.930 23 L CB 0.284 42.193 42.059 -0.250 0.000 1.183 23 L HN 0.772 nan 8.230 nan 0.000 0.492 24 I N 0.750 121.233 120.570 -0.144 0.000 2.947 24 I HA 0.107 4.283 4.170 0.011 0.000 0.263 24 I C 0.774 176.855 176.117 -0.059 0.000 1.130 24 I CA 0.605 61.848 61.300 -0.095 0.000 1.448 24 I CB 0.310 38.203 38.000 -0.177 0.000 1.222 24 I HN 0.558 nan 8.210 nan 0.000 0.453 25 E N -0.040 120.136 120.200 -0.039 0.000 2.293 25 E HA 0.425 4.781 4.350 0.011 0.000 0.270 25 E C -1.724 174.960 176.600 0.140 0.000 0.879 25 E CA -0.410 56.036 56.400 0.077 0.000 0.756 25 E CB 2.850 32.603 29.700 0.088 0.000 1.208 25 E HN -0.016 nan 8.360 nan 0.000 0.428 26 C N 3.219 122.651 119.300 0.219 0.000 2.547 26 C HA 0.857 5.324 4.460 0.011 0.000 0.313 26 C C -1.391 173.763 174.990 0.273 0.000 1.191 26 C CA -0.416 58.681 59.018 0.131 0.000 1.474 26 C CB -0.125 27.615 27.740 0.000 0.000 2.081 26 C HN 0.770 nan 8.230 nan 0.000 0.476 27 Y N -0.280 120.020 120.300 -0.001 0.000 2.852 27 Y HA 0.515 5.071 4.550 0.010 0.000 0.350 27 Y C 0.287 176.181 175.900 -0.010 0.000 1.272 27 Y CA -0.610 57.461 58.100 -0.048 0.000 1.086 27 Y CB 0.021 38.434 38.460 -0.078 0.000 1.408 27 Y HN 0.453 nan 8.280 nan 0.000 0.447 28 S N 0.742 116.531 115.700 0.148 0.000 3.317 28 S HA -0.237 4.240 4.470 0.011 0.000 0.358 28 S C -0.332 174.289 174.600 0.035 0.000 0.945 28 S CA 0.865 59.118 58.200 0.088 0.000 1.279 28 S CB -1.312 61.971 63.200 0.138 0.000 0.905 28 S HN 0.697 nan 8.310 nan 0.000 0.507 29 L N 1.891 123.139 121.223 0.042 0.000 2.418 29 L HA 0.182 4.529 4.340 0.011 0.000 0.274 29 L C 0.345 177.289 176.870 0.124 0.000 1.135 29 L CA 0.320 55.185 54.840 0.041 0.000 0.870 29 L CB 0.467 42.431 42.059 -0.158 0.000 1.154 29 L HN 0.217 nan 8.230 nan 0.000 0.462 30 D N 3.677 124.152 120.400 0.124 0.000 2.462 30 D HA 0.093 4.739 4.640 0.011 0.000 0.249 30 D C 0.239 176.651 176.300 0.187 0.000 1.117 30 D CA -0.356 53.726 54.000 0.137 0.000 0.900 30 D CB 1.131 41.983 40.800 0.086 0.000 1.039 30 D HN 0.654 nan 8.370 nan 0.000 0.516 31 D N 1.712 122.273 120.400 0.269 0.000 2.133 31 D HA -0.176 4.471 4.640 0.011 0.000 0.195 31 D C 1.934 178.395 176.300 0.268 0.000 0.997 31 D CA 1.054 55.298 54.000 0.407 0.000 0.840 31 D CB 0.499 41.584 40.800 0.476 0.000 0.947 31 D HN 0.256 nan 8.370 nan 0.000 0.452 32 K N 0.276 120.744 120.400 0.113 0.000 2.026 32 K HA -0.029 4.297 4.320 0.011 0.000 0.208 32 K C 2.037 178.681 176.600 0.073 0.000 1.048 32 K CA 1.203 57.511 56.287 0.035 0.000 0.929 32 K CB -0.283 32.217 32.500 0.001 0.000 0.713 32 K HN 0.145 nan 8.250 nan 0.000 0.439 33 A N 0.747 123.618 122.820 0.085 0.000 2.123 33 A HA -0.049 4.277 4.320 0.011 0.000 0.214 33 A C 0.101 177.742 177.584 0.096 0.000 1.152 33 A CA 0.410 52.490 52.037 0.071 0.000 0.728 33 A CB -0.044 18.985 19.000 0.048 0.000 0.814 33 A HN 0.426 nan 8.150 nan 0.000 0.464 34 E N 0.208 120.495 120.200 0.146 0.000 2.389 34 E HA -0.172 4.185 4.350 0.011 0.000 0.243 34 E C 0.136 176.802 176.600 0.109 0.000 1.154 34 E CA 0.781 57.272 56.400 0.152 0.000 0.723 34 E CB -2.534 27.261 29.700 0.159 0.000 1.261 34 E HN 0.841 nan 8.360 nan 0.000 0.390 35 T N -1.987 112.628 114.554 0.102 0.000 2.831 35 T HA 0.855 5.212 4.350 0.011 0.000 0.287 35 T C -0.529 174.257 174.700 0.145 0.000 1.070 35 T CA -0.644 61.497 62.100 0.068 0.000 1.010 35 T CB 2.377 71.232 68.868 -0.022 0.000 1.264 35 T HN 0.442 nan 8.240 nan 0.000 0.532 36 F N -1.747 118.114 119.950 -0.148 0.000 2.725 36 F HA 0.768 5.301 4.527 0.011 0.000 0.309 36 F C -1.765 173.856 175.800 -0.298 0.000 1.132 36 F CA -1.279 56.584 58.000 -0.228 0.000 0.957 36 F CB 1.138 39.974 39.000 -0.274 0.000 1.286 36 F HN 0.711 nan 8.300 nan 0.000 0.440 37 K N 2.175 122.283 120.400 -0.487 0.000 2.164 37 K HA 0.794 5.120 4.320 0.011 0.000 0.258 37 K C -1.525 174.569 176.600 -0.843 0.000 0.951 37 K CA -1.225 54.593 56.287 -0.781 0.000 0.844 37 K CB 2.500 34.470 32.500 -0.884 0.000 1.099 37 K HN 0.646 nan 8.250 nan 0.000 0.435 38 V N 2.146 121.701 119.914 -0.598 0.000 2.876 38 V HA 0.485 4.612 4.120 0.011 0.000 0.312 38 V C -1.779 174.127 176.094 -0.313 0.000 1.085 38 V CA -0.651 61.441 62.300 -0.347 0.000 0.945 38 V CB 2.168 33.888 31.823 -0.172 0.000 1.017 38 V HN 0.852 nan 8.190 nan 0.000 0.428 39 N N 4.146 122.712 118.700 -0.223 0.000 2.491 39 N HA 0.841 5.587 4.740 0.011 0.000 0.274 39 N C -0.844 174.416 175.510 -0.416 0.000 1.023 39 N CA 0.366 53.215 53.050 -0.335 0.000 0.902 39 N CB 1.836 40.268 38.487 -0.091 0.000 1.267 39 N HN 1.085 nan 8.380 nan 0.000 0.503 40 A N 2.031 124.405 122.820 -0.743 0.000 2.564 40 A HA 0.724 5.051 4.320 0.011 0.000 0.288 40 A C -1.549 175.979 177.584 -0.093 0.000 1.164 40 A CA -0.534 51.282 52.037 -0.369 0.000 0.712 40 A CB 0.697 19.649 19.000 -0.080 0.000 1.303 40 A HN 0.391 nan 8.150 nan 0.000 0.418 41 F N 0.134 120.242 119.950 0.264 0.000 2.394 41 F HA 0.568 5.102 4.527 0.011 0.000 0.340 41 F C 0.005 176.078 175.800 0.454 0.000 1.105 41 F CA -0.951 57.237 58.000 0.315 0.000 1.124 41 F CB 1.597 40.742 39.000 0.240 0.000 1.145 41 F HN 0.332 nan 8.300 nan 0.000 0.505 42 L N 3.100 124.689 121.223 0.609 0.000 2.296 42 L HA 0.500 4.846 4.340 0.011 0.000 0.286 42 L C -0.506 176.492 176.870 0.213 0.000 1.023 42 L CA -0.117 54.935 54.840 0.353 0.000 0.812 42 L CB 1.256 43.451 42.059 0.227 0.000 1.223 42 L HN 0.450 nan 8.230 nan 0.000 0.421 43 S N 6.444 122.262 115.700 0.197 0.000 2.601 43 S HA 0.644 5.120 4.470 0.011 0.000 0.312 43 S C -0.448 174.285 174.600 0.221 0.000 1.107 43 S CA -0.527 57.767 58.200 0.156 0.000 1.129 43 S CB 0.395 63.670 63.200 0.125 0.000 0.982 43 S HN 0.488 nan 8.310 nan 0.000 0.469 44 L N 2.611 124.041 121.223 0.345 0.000 2.334 44 L HA 0.842 5.188 4.340 0.011 0.000 0.272 44 L C 0.129 177.246 176.870 0.412 0.000 1.020 44 L CA -0.607 54.456 54.840 0.373 0.000 0.812 44 L CB 1.830 44.123 42.059 0.389 0.000 1.264 44 L HN 0.705 nan 8.230 nan 0.000 0.439 45 S N 0.339 116.296 115.700 0.428 0.000 2.542 45 S HA 0.705 5.182 4.470 0.011 0.000 0.276 45 S C -1.709 173.171 174.600 0.466 0.000 1.148 45 S CA -0.891 57.520 58.200 0.352 0.000 0.886 45 S CB 1.292 64.569 63.200 0.129 0.000 1.109 45 S HN 0.766 nan 8.310 nan 0.000 0.458 46 W N 1.393 122.732 121.300 0.064 0.000 3.248 46 W HA 0.679 5.346 4.660 0.011 0.000 0.311 46 W C -1.491 175.052 176.519 0.040 0.000 1.258 46 W CA -1.015 56.369 57.345 0.064 0.000 1.191 46 W CB 0.923 30.454 29.460 0.118 0.000 1.389 46 W HN 0.881 nan 8.180 nan 0.000 0.561 47 K N 2.365 122.823 120.400 0.097 0.000 2.285 47 K HA 0.219 4.545 4.320 0.011 0.000 0.286 47 K C -0.912 175.709 176.600 0.035 0.000 1.072 47 K CA -0.188 56.079 56.287 -0.034 0.000 0.913 47 K CB 1.274 33.766 32.500 -0.014 0.000 1.067 47 K HN 0.505 nan 8.250 nan 0.000 0.479 48 D N 5.037 125.385 120.400 -0.087 0.000 2.683 48 D HA 0.108 4.754 4.640 0.011 0.000 0.309 48 D C 1.057 177.312 176.300 -0.075 0.000 1.238 48 D CA -0.600 53.393 54.000 -0.011 0.000 0.936 48 D CB 0.457 41.284 40.800 0.045 0.000 1.001 48 D HN 0.731 nan 8.370 nan 0.000 0.505 49 R N 1.003 121.466 120.500 -0.063 0.000 2.204 49 R HA -0.224 4.122 4.340 0.011 0.000 0.253 49 R C 1.806 178.069 176.300 -0.062 0.000 1.172 49 R CA 0.841 56.901 56.100 -0.067 0.000 0.994 49 R CB -0.467 29.805 30.300 -0.046 0.000 0.874 49 R HN 0.163 nan 8.270 nan 0.000 0.462 50 R N 1.888 122.356 120.500 -0.054 0.000 2.261 50 R HA -0.100 4.246 4.340 0.011 0.000 0.236 50 R C 1.164 177.443 176.300 -0.036 0.000 1.141 50 R CA 1.516 57.591 56.100 -0.042 0.000 1.001 50 R CB -0.116 30.157 30.300 -0.045 0.000 0.866 50 R HN 0.568 nan 8.270 nan 0.000 0.468 51 L N -3.310 117.872 121.223 -0.067 0.000 3.347 51 L HA 0.599 4.946 4.340 0.011 0.000 0.306 51 L C -0.086 176.716 176.870 -0.113 0.000 1.301 51 L CA -0.826 53.983 54.840 -0.053 0.000 0.985 51 L CB 0.765 42.768 42.059 -0.093 0.000 1.400 51 L HN -0.141 nan 8.230 nan 0.000 0.601 52 A N 1.422 124.172 122.820 -0.117 0.000 2.466 52 A HA 0.515 4.841 4.320 0.011 0.000 0.238 52 A C -0.013 177.606 177.584 0.058 0.000 1.074 52 A CA 0.213 52.157 52.037 -0.154 0.000 0.774 52 A CB 0.071 19.026 19.000 -0.075 0.000 1.015 52 A HN 0.630 nan 8.150 nan 0.000 0.498 53 F N -0.127 119.837 119.950 0.024 0.000 2.632 53 F HA 0.345 4.879 4.527 0.011 0.000 0.378 53 F C -0.380 175.428 175.800 0.015 0.000 1.478 53 F CA -1.876 56.140 58.000 0.027 0.000 1.089 53 F CB -1.652 37.376 39.000 0.047 0.000 1.917 53 F HN 0.692 nan 8.300 nan 0.000 0.538 54 D N 0.771 121.345 120.400 0.290 0.000 2.886 54 D HA -0.231 4.415 4.640 0.011 0.000 0.221 54 D C -1.626 174.681 176.300 0.013 0.000 1.227 54 D CA 0.682 54.751 54.000 0.115 0.000 0.746 54 D CB -0.870 39.967 40.800 0.060 0.000 0.935 54 D HN 0.358 nan 8.370 nan 0.000 0.399 55 P HA -0.360 nan 4.420 nan 0.000 0.219 55 P C 1.638 178.878 177.300 -0.100 0.000 1.159 55 P CA 1.646 64.698 63.100 -0.080 0.000 0.944 55 P CB 0.055 31.770 31.700 0.024 0.000 0.792 56 V N 1.234 121.122 119.914 -0.044 0.000 2.237 56 V HA -0.238 3.889 4.120 0.011 0.000 0.245 56 V C 2.875 178.937 176.094 -0.053 0.000 1.046 56 V CA 2.160 64.435 62.300 -0.042 0.000 1.007 56 V CB -1.301 30.510 31.823 -0.019 0.000 0.638 56 V HN 0.029 nan 8.190 nan 0.000 0.445 57 R N 1.029 121.505 120.500 -0.039 0.000 2.153 57 R HA -0.116 4.231 4.340 0.011 0.000 0.252 57 R C 1.177 177.442 176.300 -0.059 0.000 1.158 57 R CA 1.711 57.790 56.100 -0.036 0.000 0.975 57 R CB -0.640 29.652 30.300 -0.014 0.000 0.871 57 R HN 0.664 nan 8.270 nan 0.000 0.450 58 S N -2.142 113.498 115.700 -0.100 0.000 2.550 58 S HA 0.517 4.993 4.470 0.011 0.000 0.270 58 S C 0.473 174.950 174.600 -0.205 0.000 1.145 58 S CA 0.004 58.126 58.200 -0.129 0.000 0.852 58 S CB 2.073 65.202 63.200 -0.119 0.000 1.119 58 S HN 0.463 nan 8.310 nan 0.000 0.465 59 G N 1.632 110.327 108.800 -0.175 0.000 2.661 59 G HA2 -0.177 3.789 3.960 0.011 0.000 0.327 59 G HA3 -0.177 3.789 3.960 0.011 0.000 0.327 59 G C 0.485 175.263 174.900 -0.203 0.000 1.320 59 G CA 1.923 46.905 45.100 -0.197 0.000 0.997 59 G HN 2.187 nan 8.290 nan 0.000 0.543 60 V N -3.547 116.214 119.914 -0.256 0.000 3.119 60 V HA 0.785 4.912 4.120 0.011 0.000 0.309 60 V C 1.720 177.698 176.094 -0.193 0.000 1.304 60 V CA 0.623 62.815 62.300 -0.181 0.000 1.057 60 V CB 1.097 32.856 31.823 -0.108 0.000 1.150 60 V HN 1.068 nan 8.190 nan 0.000 0.474 61 R N -0.502 119.958 120.500 -0.068 0.000 2.113 61 R HA -0.010 4.337 4.340 0.011 0.000 0.244 61 R C -0.056 176.333 176.300 0.148 0.000 1.142 61 R CA 2.237 58.350 56.100 0.021 0.000 0.953 61 R CB -0.084 30.231 30.300 0.026 0.000 0.860 61 R HN 0.671 nan 8.270 nan 0.000 0.438 62 V N 0.362 120.359 119.914 0.138 0.000 2.932 62 V HA 0.223 4.349 4.120 0.011 0.000 0.307 62 V C -1.377 174.845 176.094 0.213 0.000 1.147 62 V CA -1.069 61.409 62.300 0.298 0.000 0.951 62 V CB 1.927 33.842 31.823 0.154 0.000 1.031 62 V HN 0.072 nan 8.190 nan 0.000 0.426 63 K N 1.750 122.384 120.400 0.390 0.000 2.274 63 K HA 0.603 4.929 4.320 0.011 0.000 0.262 63 K C -0.454 176.151 176.600 0.009 0.000 0.961 63 K CA -0.025 56.359 56.287 0.161 0.000 0.833 63 K CB 1.702 34.372 32.500 0.284 0.000 1.102 63 K HN 0.697 nan 8.250 nan 0.000 0.436 64 T N 4.742 119.232 114.554 -0.106 0.000 2.749 64 T HA 0.332 4.688 4.350 0.011 0.000 0.295 64 T C -0.990 173.610 174.700 -0.167 0.000 0.936 64 T CA 0.080 62.143 62.100 -0.061 0.000 1.060 64 T CB -0.138 68.712 68.868 -0.031 0.000 0.904 64 T HN 0.355 nan 8.240 nan 0.000 0.500 65 Y N 1.688 122.026 120.300 0.064 0.000 2.487 65 Y HA 0.502 5.059 4.550 0.011 0.000 0.337 65 Y C 0.633 176.577 175.900 0.073 0.000 1.076 65 Y CA -1.209 56.933 58.100 0.070 0.000 1.115 65 Y CB 1.216 39.724 38.460 0.079 0.000 1.235 65 Y HN 0.469 nan 8.280 nan 0.000 0.468 66 E N 2.717 123.064 120.200 0.245 0.000 2.349 66 E HA 0.223 4.579 4.350 0.011 0.000 0.265 66 E C -1.848 174.865 176.600 0.189 0.000 1.064 66 E CA -1.968 54.538 56.400 0.176 0.000 0.886 66 E CB 0.866 30.642 29.700 0.127 0.000 1.036 66 E HN 0.256 nan 8.360 nan 0.000 0.413 67 P HA -0.226 nan 4.420 nan 0.000 0.217 67 P C 0.449 177.801 177.300 0.088 0.000 1.151 67 P CA 1.319 64.499 63.100 0.132 0.000 0.849 67 P CB 0.203 31.976 31.700 0.122 0.000 0.787 68 E N -0.198 120.054 120.200 0.087 0.000 2.110 68 E HA -0.164 4.193 4.350 0.011 0.000 0.193 68 E C 1.985 178.634 176.600 0.082 0.000 0.988 68 E CA 1.534 57.976 56.400 0.070 0.000 0.804 68 E CB -1.374 28.367 29.700 0.068 0.000 0.745 68 E HN 0.211 nan 8.360 nan 0.000 0.458 69 A N 2.368 125.257 122.820 0.114 0.000 1.828 69 A HA -0.066 4.260 4.320 0.011 0.000 0.215 69 A C 1.431 179.038 177.584 0.039 0.000 1.203 69 A CA 0.732 52.839 52.037 0.117 0.000 0.614 69 A CB -0.485 18.667 19.000 0.255 0.000 0.844 69 A HN 0.123 nan 8.150 nan 0.000 0.445 70 I N -2.043 118.516 120.570 -0.017 0.000 2.938 70 I HA 0.030 4.207 4.170 0.011 0.000 0.285 70 I C 0.212 176.419 176.117 0.151 0.000 1.182 70 I CA -1.093 60.202 61.300 -0.008 0.000 1.388 70 I CB -0.324 37.663 38.000 -0.021 0.000 1.390 70 I HN 0.610 nan 8.210 nan 0.000 0.600 71 W N 6.346 127.674 121.300 0.046 0.000 2.335 71 W HA 0.480 5.147 4.660 0.011 0.000 0.306 71 W C -0.693 175.869 176.519 0.071 0.000 1.216 71 W CA -0.430 56.936 57.345 0.035 0.000 1.237 71 W CB 0.509 29.979 29.460 0.017 0.000 1.243 71 W HN 0.203 nan 8.180 nan 0.000 0.493 72 I N 7.558 127.655 120.570 -0.788 0.000 2.530 72 I HA 0.415 4.591 4.170 0.011 0.000 0.297 72 I C -2.214 172.856 176.117 -1.744 0.000 1.011 72 I CA -2.676 57.964 61.300 -1.101 0.000 1.107 72 I CB 1.183 38.816 38.000 -0.613 0.000 1.285 72 I HN 0.291 nan 8.210 nan 0.000 0.436 73 P HA 0.266 nan 4.420 nan 0.000 0.280 73 P C -0.775 176.107 177.300 -0.697 0.000 1.244 73 P CA -0.345 62.018 63.100 -1.229 0.000 0.784 73 P CB 0.549 31.694 31.700 -0.925 0.000 0.913 74 E N 2.523 122.448 120.200 -0.460 0.000 1.944 74 E HA 0.144 4.501 4.350 0.011 0.000 0.272 74 E C -0.236 176.248 176.600 -0.194 0.000 1.195 74 E CA -0.158 56.073 56.400 -0.281 0.000 0.926 74 E CB 0.048 29.635 29.700 -0.189 0.000 1.051 74 E HN 0.272 nan 8.360 nan 0.000 0.404 75 I N 4.630 125.094 120.570 -0.176 0.000 2.310 75 I HA 0.175 4.352 4.170 0.011 0.000 0.287 75 I C 0.389 176.501 176.117 -0.009 0.000 1.073 75 I CA -0.239 61.003 61.300 -0.097 0.000 1.216 75 I CB 0.259 38.201 38.000 -0.096 0.000 1.415 75 I HN 0.288 nan 8.210 nan 0.000 0.480 76 R N 4.496 125.000 120.500 0.006 0.000 2.457 76 R HA 0.479 4.825 4.340 0.011 0.000 0.284 76 R C -0.762 175.616 176.300 0.131 0.000 1.024 76 R CA -0.599 55.548 56.100 0.079 0.000 1.025 76 R CB 1.130 31.451 30.300 0.036 0.000 1.063 76 R HN 0.139 nan 8.270 nan 0.000 0.493 77 F N 0.924 120.846 119.950 -0.047 0.000 2.384 77 F HA 0.080 4.614 4.527 0.011 0.000 0.338 77 F C 1.376 177.194 175.800 0.031 0.000 1.103 77 F CA -0.438 57.554 58.000 -0.014 0.000 1.157 77 F CB 1.180 40.149 39.000 -0.053 0.000 1.167 77 F HN 0.238 nan 8.300 nan 0.000 0.529 78 V N 1.912 121.953 119.914 0.211 0.000 2.283 78 V HA -0.188 3.938 4.120 0.011 0.000 0.239 78 V C 0.748 176.946 176.094 0.174 0.000 1.035 78 V CA 1.320 63.729 62.300 0.182 0.000 1.018 78 V CB -0.600 31.365 31.823 0.236 0.000 0.658 78 V HN 0.788 nan 8.190 nan 0.000 0.459 79 N N 1.003 119.826 118.700 0.205 0.000 3.245 79 N HA 0.332 5.079 4.740 0.011 0.000 0.296 79 N C -0.976 174.576 175.510 0.071 0.000 1.254 79 N CA -0.051 53.074 53.050 0.124 0.000 1.190 79 N CB 0.497 39.044 38.487 0.100 0.000 1.460 79 N HN 0.217 nan 8.380 nan 0.000 0.538 80 V N 0.587 120.540 119.914 0.064 0.000 2.735 80 V HA 0.191 4.317 4.120 0.011 0.000 0.310 80 V C 1.004 177.092 176.094 -0.009 0.000 1.061 80 V CA -0.848 61.457 62.300 0.009 0.000 0.913 80 V CB 1.974 33.806 31.823 0.015 0.000 1.005 80 V HN 0.437 nan 8.190 nan 0.000 0.428 81 E N 2.495 122.672 120.200 -0.039 0.000 2.005 81 E HA -0.143 4.214 4.350 0.011 0.000 0.198 81 E C 0.072 176.658 176.600 -0.023 0.000 1.010 81 E CA 1.506 57.887 56.400 -0.030 0.000 0.825 81 E CB 0.117 29.791 29.700 -0.044 0.000 0.769 81 E HN 0.794 nan 8.360 nan 0.000 0.456 82 N N -0.501 118.180 118.700 -0.033 0.000 2.592 82 N HA 0.418 5.165 4.740 0.011 0.000 0.292 82 N C -0.927 174.566 175.510 -0.029 0.000 1.260 82 N CA -0.401 52.634 53.050 -0.026 0.000 0.910 82 N CB 0.825 39.297 38.487 -0.026 0.000 1.257 82 N HN 0.128 nan 8.380 nan 0.000 0.569 83 A N 0.653 123.459 122.820 -0.022 0.000 2.580 83 A HA -0.021 4.306 4.320 0.011 0.000 0.244 83 A C 0.161 177.718 177.584 -0.046 0.000 1.045 83 A CA 0.132 52.154 52.037 -0.025 0.000 0.761 83 A CB -0.426 18.565 19.000 -0.016 0.000 0.962 83 A HN 0.603 nan 8.150 nan 0.000 0.512 84 R N 2.548 123.000 120.500 -0.080 0.000 2.619 84 R HA 0.046 4.393 4.340 0.011 0.000 0.268 84 R C -0.563 175.707 176.300 -0.050 0.000 0.990 84 R CA 0.043 56.061 56.100 -0.136 0.000 1.092 84 R CB 0.441 30.554 30.300 -0.312 0.000 0.935 84 R HN 0.653 nan 8.270 nan 0.000 0.415 85 D N 1.576 121.970 120.400 -0.010 0.000 2.514 85 D HA 0.288 4.934 4.640 0.011 0.000 0.267 85 D C -1.169 175.168 176.300 0.062 0.000 1.165 85 D CA -0.265 53.744 54.000 0.015 0.000 0.958 85 D CB 0.815 41.612 40.800 -0.005 0.000 0.992 85 D HN 0.625 nan 8.370 nan 0.000 0.506 86 A N 2.666 125.539 122.820 0.088 0.000 2.317 86 A HA 0.572 4.898 4.320 0.011 0.000 0.327 86 A C -0.491 177.158 177.584 0.109 0.000 1.178 86 A CA -0.722 51.400 52.037 0.141 0.000 0.817 86 A CB 1.207 20.322 19.000 0.192 0.000 1.189 86 A HN 0.308 nan 8.150 nan 0.000 0.489 87 D N 0.806 121.271 120.400 0.108 0.000 2.185 87 D HA 0.477 5.123 4.640 0.011 0.000 0.247 87 D C -0.427 175.927 176.300 0.089 0.000 1.027 87 D CA -0.130 53.922 54.000 0.087 0.000 0.861 87 D CB 1.893 42.733 40.800 0.067 0.000 1.202 87 D HN 0.184 nan 8.370 nan 0.000 0.453 88 V N 2.260 122.216 119.914 0.070 0.000 2.498 88 V HA 0.080 4.206 4.120 0.011 0.000 0.279 88 V C 1.257 177.346 176.094 -0.009 0.000 1.048 88 V CA -0.297 62.012 62.300 0.016 0.000 0.967 88 V CB 1.713 33.579 31.823 0.071 0.000 0.988 88 V HN 0.406 nan 8.190 nan 0.000 0.473 89 V N 2.974 122.842 119.914 -0.077 0.000 2.685 89 V HA 0.160 4.286 4.120 0.011 0.000 0.244 89 V C 0.304 176.354 176.094 -0.074 0.000 1.054 89 V CA 1.471 63.737 62.300 -0.057 0.000 1.076 89 V CB 0.360 32.134 31.823 -0.082 0.000 0.725 89 V HN 1.080 nan 8.190 nan 0.000 0.467 90 D N -2.035 118.297 120.400 -0.113 0.000 2.751 90 D HA 0.305 4.952 4.640 0.011 0.000 0.236 90 D C -1.477 174.801 176.300 -0.037 0.000 1.196 90 D CA -0.342 53.624 54.000 -0.057 0.000 0.741 90 D CB 1.045 41.806 40.800 -0.065 0.000 1.474 90 D HN 0.047 nan 8.370 nan 0.000 0.452 91 I N 1.549 122.150 120.570 0.052 0.000 2.466 91 I HA 0.498 4.675 4.170 0.011 0.000 0.289 91 I C -0.540 175.642 176.117 0.109 0.000 1.026 91 I CA -0.672 60.700 61.300 0.118 0.000 1.078 91 I CB 2.154 40.287 38.000 0.222 0.000 1.249 91 I HN 0.167 nan 8.210 nan 0.000 0.429 92 S N 4.719 120.462 115.700 0.072 0.000 2.746 92 S HA 0.314 4.791 4.470 0.011 0.000 0.273 92 S C -0.424 174.193 174.600 0.028 0.000 1.172 92 S CA -0.459 57.779 58.200 0.064 0.000 1.116 92 S CB 1.536 64.751 63.200 0.025 0.000 1.057 92 S HN 0.278 nan 8.310 nan 0.000 0.483 93 V N 3.322 123.290 119.914 0.091 0.000 2.470 93 V HA 0.271 4.398 4.120 0.011 0.000 0.276 93 V C 0.934 176.942 176.094 -0.143 0.000 1.040 93 V CA -0.024 62.245 62.300 -0.053 0.000 1.008 93 V CB 1.320 33.163 31.823 0.032 0.000 0.990 93 V HN 0.821 nan 8.190 nan 0.000 0.477 94 S N 6.491 122.066 115.700 -0.209 0.000 2.608 94 S HA 0.244 4.721 4.470 0.011 0.000 0.261 94 S C -1.248 173.050 174.600 -0.503 0.000 1.314 94 S CA -0.971 57.118 58.200 -0.185 0.000 0.992 94 S CB 1.094 64.225 63.200 -0.115 0.000 0.935 94 S HN 0.597 nan 8.310 nan 0.000 0.564 95 P HA -0.142 nan 4.420 nan 0.000 0.213 95 P C 0.699 177.838 177.300 -0.267 0.000 1.170 95 P CA 1.541 64.514 63.100 -0.213 0.000 0.902 95 P CB -0.264 31.556 31.700 0.199 0.000 0.789 96 D N -1.492 118.823 120.400 -0.142 0.000 2.411 96 D HA -0.027 4.619 4.640 0.011 0.000 0.226 96 D C 1.245 177.453 176.300 -0.154 0.000 0.988 96 D CA 1.167 55.102 54.000 -0.108 0.000 0.938 96 D CB -1.305 39.453 40.800 -0.070 0.000 0.883 96 D HN 0.355 nan 8.370 nan 0.000 0.525 97 G N -1.434 107.210 108.800 -0.259 0.000 2.131 97 G HA2 -0.238 3.729 3.960 0.011 0.000 0.223 97 G HA3 -0.238 3.729 3.960 0.011 0.000 0.223 97 G C 0.217 174.956 174.900 -0.268 0.000 0.990 97 G CA 0.118 45.063 45.100 -0.257 0.000 0.671 97 G HN 0.486 nan 8.290 nan 0.000 0.521 98 T N 0.891 115.285 114.554 -0.266 0.000 2.817 98 T HA 0.515 4.871 4.350 0.011 0.000 0.293 98 T C 0.607 175.090 174.700 -0.362 0.000 0.964 98 T CA 0.033 61.969 62.100 -0.274 0.000 1.085 98 T CB 1.482 70.248 68.868 -0.170 0.000 0.921 98 T HN 0.598 nan 8.240 nan 0.000 0.502 99 V N 5.226 124.794 119.914 -0.577 0.000 2.472 99 V HA 0.454 4.580 4.120 0.011 0.000 0.290 99 V C -0.015 175.824 176.094 -0.424 0.000 1.037 99 V CA -0.899 61.001 62.300 -0.667 0.000 0.908 99 V CB 1.684 32.644 31.823 -1.439 0.000 0.985 99 V HN 0.683 nan 8.190 nan 0.000 0.454 100 Q N 3.334 123.016 119.800 -0.197 0.000 2.413 100 Q HA 0.364 4.711 4.340 0.011 0.000 0.258 100 Q C -1.466 174.571 176.000 0.061 0.000 1.037 100 Q CA -0.387 55.389 55.803 -0.046 0.000 0.764 100 Q CB 2.137 30.852 28.738 -0.039 0.000 1.217 100 Q HN 0.811 nan 8.270 nan 0.000 0.490 101 Y N 2.941 123.258 120.300 0.027 0.000 2.342 101 Y HA 0.560 5.116 4.550 0.011 0.000 0.334 101 Y C -1.409 174.525 175.900 0.055 0.000 1.067 101 Y CA -1.071 57.087 58.100 0.096 0.000 1.128 101 Y CB 0.969 39.584 38.460 0.259 0.000 1.200 101 Y HN 0.521 nan 8.280 nan 0.000 0.464 102 L N 6.649 127.481 121.223 -0.652 0.000 2.528 102 L HA 0.391 4.737 4.340 0.011 0.000 0.267 102 L C -1.283 175.210 176.870 -0.627 0.000 0.961 102 L CA -0.271 54.233 54.840 -0.559 0.000 0.866 102 L CB 1.555 43.365 42.059 -0.415 0.000 1.248 102 L HN 0.818 nan 8.230 nan 0.000 0.404 103 E N 3.610 123.547 120.200 -0.438 0.000 2.281 103 E HA 0.628 4.984 4.350 0.011 0.000 0.257 103 E C -0.772 175.989 176.600 0.268 0.000 0.971 103 E CA -1.147 55.193 56.400 -0.099 0.000 0.839 103 E CB 1.769 31.483 29.700 0.023 0.000 1.238 103 E HN 0.373 nan 8.360 nan 0.000 0.412 104 R N 1.724 122.414 120.500 0.317 0.000 2.607 104 R HA 0.184 4.530 4.340 0.011 0.000 0.278 104 R C -1.350 175.080 176.300 0.217 0.000 1.637 104 R CA -0.482 55.838 56.100 0.367 0.000 1.325 104 R CB 0.176 30.667 30.300 0.317 0.000 1.211 104 R HN 0.575 nan 8.270 nan 0.000 0.565 105 F N 0.918 120.905 119.950 0.063 0.000 2.368 105 F HA 0.672 5.205 4.527 0.011 0.000 0.308 105 F C -0.151 175.611 175.800 -0.063 0.000 1.198 105 F CA -1.091 56.890 58.000 -0.032 0.000 1.130 105 F CB 0.874 39.801 39.000 -0.121 0.000 1.300 105 F HN 0.217 nan 8.300 nan 0.000 0.537 106 S N 0.513 116.098 115.700 -0.191 0.000 2.689 106 S HA 0.840 5.316 4.470 0.011 0.000 0.274 106 S C -1.153 173.370 174.600 -0.128 0.000 1.176 106 S CA -0.169 57.867 58.200 -0.274 0.000 1.014 106 S CB 0.654 63.773 63.200 -0.136 0.000 1.071 106 S HN 1.588 nan 8.310 nan 0.000 0.478 107 A N 2.789 125.509 122.820 -0.166 0.000 2.556 107 A HA 0.890 5.217 4.320 0.011 0.000 0.294 107 A C -0.475 176.962 177.584 -0.246 0.000 1.091 107 A CA -1.161 50.781 52.037 -0.158 0.000 0.704 107 A CB 1.501 20.396 19.000 -0.174 0.000 1.300 107 A HN 1.108 nan 8.150 nan 0.000 0.406 108 R N 0.962 121.324 120.500 -0.230 0.000 2.297 108 R HA 0.639 4.985 4.340 0.011 0.000 0.308 108 R C -1.563 174.533 176.300 -0.340 0.000 1.029 108 R CA -0.260 55.646 56.100 -0.322 0.000 0.929 108 R CB 0.971 31.141 30.300 -0.217 0.000 1.046 108 R HN 0.373 nan 8.270 nan 0.000 0.461 109 V N 5.610 125.174 119.914 -0.583 0.000 2.459 109 V HA 0.286 4.412 4.120 0.011 0.000 0.295 109 V C 0.069 175.968 176.094 -0.325 0.000 1.029 109 V CA -0.911 61.078 62.300 -0.519 0.000 0.874 109 V CB 1.596 32.864 31.823 -0.924 0.000 0.985 109 V HN 0.755 nan 8.190 nan 0.000 0.438 110 L N 4.180 125.335 121.223 -0.114 0.000 2.407 110 L HA 0.466 4.812 4.340 0.011 0.000 0.261 110 L C 0.295 177.197 176.870 0.052 0.000 1.108 110 L CA 0.263 55.095 54.840 -0.013 0.000 0.995 110 L CB 0.763 42.826 42.059 0.006 0.000 1.349 110 L HN 0.769 nan 8.230 nan 0.000 0.423 111 S N 5.220 120.989 115.700 0.116 0.000 2.475 111 S HA 0.648 5.124 4.470 0.011 0.000 0.298 111 S C -2.459 172.193 174.600 0.086 0.000 1.119 111 S CA -1.500 56.776 58.200 0.126 0.000 1.085 111 S CB 1.447 64.740 63.200 0.155 0.000 1.028 111 S HN 0.333 nan 8.310 nan 0.000 0.489 112 P HA 0.335 nan 4.420 nan 0.000 0.274 112 P C -1.181 176.094 177.300 -0.041 0.000 1.231 112 P CA -0.409 62.720 63.100 0.049 0.000 0.790 112 P CB 0.534 32.276 31.700 0.071 0.000 0.951 113 L N 0.898 122.059 121.223 -0.104 0.000 2.354 113 L HA 0.511 4.858 4.340 0.011 0.000 0.264 113 L C 0.060 176.716 176.870 -0.357 0.000 1.008 113 L CA -0.687 53.960 54.840 -0.321 0.000 0.819 113 L CB 1.687 43.411 42.059 -0.559 0.000 1.339 113 L HN 0.215 nan 8.230 nan 0.000 0.420 114 D N 0.206 120.399 120.400 -0.345 0.000 2.472 114 D HA 0.329 4.976 4.640 0.011 0.000 0.234 114 D C -0.144 176.099 176.300 -0.095 0.000 1.088 114 D CA -0.220 53.667 54.000 -0.188 0.000 0.882 114 D CB 0.511 41.203 40.800 -0.179 0.000 1.037 114 D HN 0.295 nan 8.370 nan 0.000 0.520 115 F N 1.774 121.925 119.950 0.335 0.000 2.725 115 F HA 0.235 4.768 4.527 0.011 0.000 0.303 115 F C 2.244 178.277 175.800 0.387 0.000 1.167 115 F CA -0.269 57.952 58.000 0.369 0.000 1.403 115 F CB 0.079 39.256 39.000 0.294 0.000 1.077 115 F HN 0.273 nan 8.300 nan 0.000 0.537 116 R N 0.625 121.355 120.500 0.382 0.000 2.105 116 R HA -0.090 4.257 4.340 0.011 0.000 0.239 116 R C 1.361 177.708 176.300 0.079 0.000 1.135 116 R CA 1.286 57.483 56.100 0.161 0.000 0.967 116 R CB -0.035 30.157 30.300 -0.181 0.000 0.861 116 R HN 0.239 nan 8.270 nan 0.000 0.442 117 R N -0.636 119.913 120.500 0.080 0.000 2.552 117 R HA 0.017 4.364 4.340 0.011 0.000 0.314 117 R C 0.425 176.943 176.300 0.363 0.000 1.041 117 R CA -0.234 55.926 56.100 0.099 0.000 1.076 117 R CB 0.087 30.134 30.300 -0.421 0.000 1.290 117 R HN 0.188 nan 8.270 nan 0.000 0.563 118 Y N 3.227 123.742 120.300 0.359 0.000 1.971 118 Y HA -0.363 4.194 4.550 0.010 0.000 0.181 118 Y C -1.152 174.864 175.900 0.194 0.000 1.167 118 Y CA 2.748 61.066 58.100 0.362 0.000 0.869 118 Y CB -1.616 37.079 38.460 0.391 0.000 0.693 118 Y HN 0.077 nan 8.280 nan 0.000 0.587 119 P HA -0.064 nan 4.420 nan 0.000 0.223 119 P C 0.033 176.729 177.300 -1.005 0.000 1.151 119 P CA 1.711 64.204 63.100 -1.011 0.000 0.787 119 P CB -0.190 31.029 31.700 -0.802 0.000 0.788 120 F N 0.848 120.729 119.950 -0.114 0.000 2.532 120 F HA 0.257 4.791 4.527 0.010 0.000 0.313 120 F C 0.285 175.980 175.800 -0.175 0.000 1.301 120 F CA -1.202 56.703 58.000 -0.158 0.000 1.154 120 F CB -0.023 38.950 39.000 -0.046 0.000 1.335 120 F HN -0.144 nan 8.300 nan 0.000 0.542 121 D N -0.736 119.635 120.400 -0.049 0.000 2.342 121 D HA 0.449 5.095 4.640 0.011 0.000 0.243 121 D C -0.597 175.726 176.300 0.038 0.000 1.019 121 D CA -0.657 53.334 54.000 -0.015 0.000 0.864 121 D CB 2.089 42.928 40.800 0.065 0.000 1.315 121 D HN -0.044 nan 8.370 nan 0.000 0.468 122 S N 0.666 116.383 115.700 0.029 0.000 2.537 122 S HA 0.455 4.931 4.470 0.011 0.000 0.301 122 S C -0.640 173.984 174.600 0.040 0.000 1.092 122 S CA -0.700 57.549 58.200 0.081 0.000 1.048 122 S CB 1.370 64.582 63.200 0.021 0.000 1.053 122 S HN 0.352 nan 8.310 nan 0.000 0.501 123 Q N 0.970 120.789 119.800 0.031 0.000 2.416 123 Q HA 0.538 4.885 4.340 0.011 0.000 0.279 123 Q C -0.574 175.310 176.000 -0.193 0.000 1.101 123 Q CA -0.559 55.167 55.803 -0.128 0.000 0.830 123 Q CB 1.905 30.475 28.738 -0.280 0.000 1.402 123 Q HN 0.656 nan 8.270 nan 0.000 0.445 124 T N 0.685 115.087 114.554 -0.253 0.000 3.077 124 T HA 0.507 4.864 4.350 0.011 0.000 0.359 124 T C -0.617 173.766 174.700 -0.528 0.000 1.108 124 T CA -0.424 61.486 62.100 -0.316 0.000 1.170 124 T CB -0.486 68.257 68.868 -0.209 0.000 1.045 124 T HN 0.369 nan 8.240 nan 0.000 0.505 125 L N 4.568 125.471 121.223 -0.533 0.000 2.436 125 L HA 0.547 4.894 4.340 0.011 0.000 0.265 125 L C 0.621 177.173 176.870 -0.531 0.000 1.168 125 L CA -0.818 53.715 54.840 -0.512 0.000 0.815 125 L CB 0.482 42.113 42.059 -0.713 0.000 1.109 125 L HN 0.549 nan 8.230 nan 0.000 0.462 126 H N 2.631 121.676 119.070 -0.041 0.000 2.637 126 H HA 0.591 5.154 4.556 0.011 0.000 0.363 126 H C -0.707 174.504 175.328 -0.194 0.000 1.131 126 H CA -0.522 55.428 56.048 -0.163 0.000 1.183 126 H CB 2.499 31.995 29.762 -0.443 0.000 1.637 126 H HN 0.385 nan 8.280 nan 0.000 0.531 127 I N 1.937 122.512 120.570 0.009 0.000 2.608 127 I HA 0.109 4.285 4.170 0.011 0.000 0.295 127 I C -0.284 175.832 176.117 -0.002 0.000 1.049 127 I CA -0.576 60.743 61.300 0.032 0.000 1.063 127 I CB 1.918 40.076 38.000 0.264 0.000 1.248 127 I HN 0.462 nan 8.210 nan 0.000 0.424 128 Y N 3.660 123.979 120.300 0.033 0.000 2.583 128 Y HA 0.376 4.932 4.550 0.011 0.000 0.270 128 Y C 0.111 175.937 175.900 -0.124 0.000 1.113 128 Y CA -0.308 57.791 58.100 -0.000 0.000 1.307 128 Y CB 0.123 38.603 38.460 0.035 0.000 1.369 128 Y HN 0.279 nan 8.280 nan 0.000 0.506 129 L N 0.974 122.112 121.223 -0.142 0.000 2.805 129 L HA -0.192 4.154 4.340 0.011 0.000 0.688 129 L C -0.465 176.387 176.870 -0.029 0.000 1.050 129 L CA 0.129 54.844 54.840 -0.208 0.000 1.362 129 L CB -1.868 40.057 42.059 -0.224 0.000 1.968 129 L HN 0.192 nan 8.230 nan 0.000 0.923 130 I N -0.841 119.727 120.570 -0.003 0.000 3.223 130 I HA 0.885 5.061 4.170 0.011 0.000 0.317 130 I C 0.412 176.526 176.117 -0.005 0.000 1.050 130 I CA -1.112 60.202 61.300 0.024 0.000 1.069 130 I CB 1.793 39.813 38.000 0.034 0.000 1.406 130 I HN 0.176 nan 8.210 nan 0.000 0.596 131 V N 1.772 121.689 119.914 0.006 0.000 2.739 131 V HA 0.367 4.493 4.120 0.011 0.000 0.293 131 V C -0.885 175.210 176.094 0.001 0.000 1.199 131 V CA -0.439 61.849 62.300 -0.020 0.000 0.931 131 V CB 1.719 33.516 31.823 -0.043 0.000 1.052 131 V HN 0.875 nan 8.190 nan 0.000 0.441 132 R N 3.715 124.212 120.500 -0.005 0.000 2.500 132 R HA 0.768 5.114 4.340 0.011 0.000 0.277 132 R C -0.082 176.225 176.300 0.012 0.000 1.026 132 R CA -0.144 55.961 56.100 0.008 0.000 1.058 132 R CB 1.665 31.965 30.300 0.000 0.000 1.078 132 R HN 0.835 nan 8.270 nan 0.000 0.509 133 S N 0.810 116.521 115.700 0.017 0.000 2.745 133 S HA 0.419 4.896 4.470 0.011 0.000 0.292 133 S C 0.332 174.943 174.600 0.018 0.000 1.133 133 S CA -0.984 57.227 58.200 0.020 0.000 0.998 133 S CB 1.973 65.178 63.200 0.009 0.000 1.087 133 S HN 0.467 nan 8.310 nan 0.000 0.551 134 V N 0.260 120.182 119.914 0.014 0.000 4.233 134 V HA 0.228 4.355 4.120 0.011 0.000 0.183 134 V C 0.615 176.704 176.094 -0.010 0.000 1.097 134 V CA 0.425 62.731 62.300 0.011 0.000 1.385 134 V CB -0.493 31.350 31.823 0.032 0.000 1.805 134 V HN 0.954 nan 8.190 nan 0.000 0.496 135 D N -1.123 119.260 120.400 -0.029 0.000 2.510 135 D HA 0.124 4.771 4.640 0.011 0.000 0.234 135 D C 0.223 176.492 176.300 -0.052 0.000 1.178 135 D CA 0.305 54.283 54.000 -0.037 0.000 0.816 135 D CB 0.352 41.126 40.800 -0.043 0.000 1.143 135 D HN 0.405 nan 8.370 nan 0.000 0.526 136 T N 0.705 115.219 114.554 -0.067 0.000 2.855 136 T HA 0.490 4.846 4.350 0.011 0.000 0.281 136 T C -0.202 174.471 174.700 -0.045 0.000 1.007 136 T CA -0.886 61.173 62.100 -0.069 0.000 1.009 136 T CB 1.844 70.644 68.868 -0.113 0.000 0.983 136 T HN -0.106 nan 8.240 nan 0.000 0.455 137 R N 2.347 122.827 120.500 -0.033 0.000 2.539 137 R HA 0.347 4.694 4.340 0.011 0.000 0.275 137 R C -0.369 175.923 176.300 -0.014 0.000 1.077 137 R CA -0.464 55.625 56.100 -0.019 0.000 1.097 137 R CB -0.021 30.267 30.300 -0.019 0.000 1.018 137 R HN 0.597 nan 8.270 nan 0.000 0.483 138 N N 1.463 120.162 118.700 -0.002 0.000 2.417 138 N HA 0.399 5.145 4.740 0.011 0.000 0.274 138 N C -0.629 174.878 175.510 -0.004 0.000 0.987 138 N CA -0.282 52.770 53.050 0.004 0.000 0.912 138 N CB 1.568 40.064 38.487 0.016 0.000 1.177 138 N HN 0.347 nan 8.380 nan 0.000 0.490 139 I N 2.446 123.014 120.570 -0.004 0.000 2.404 139 I HA 0.337 4.513 4.170 0.011 0.000 0.293 139 I C 0.063 176.180 176.117 0.001 0.000 0.992 139 I CA -1.173 60.119 61.300 -0.012 0.000 1.149 139 I CB 1.358 39.347 38.000 -0.018 0.000 1.315 139 I HN 0.222 nan 8.210 nan 0.000 0.446 140 V N 5.276 125.187 119.914 -0.005 0.000 2.904 140 V HA 0.657 4.783 4.120 0.011 0.000 0.305 140 V C -0.304 175.795 176.094 0.009 0.000 1.067 140 V CA -0.551 61.755 62.300 0.011 0.000 1.044 140 V CB 1.825 33.655 31.823 0.011 0.000 1.050 140 V HN 0.676 nan 8.190 nan 0.000 0.475 141 L N 1.141 122.383 121.223 0.030 0.000 2.671 141 L HA 0.781 5.127 4.340 0.011 0.000 0.259 141 L C -0.258 176.637 176.870 0.041 0.000 1.021 141 L CA -0.700 54.150 54.840 0.016 0.000 0.871 141 L CB 2.096 44.158 42.059 0.005 0.000 1.472 141 L HN 1.025 nan 8.230 nan 0.000 0.410 142 A N 1.625 124.453 122.820 0.012 0.000 2.331 142 A HA 0.635 4.961 4.320 0.011 0.000 0.283 142 A C -0.845 176.767 177.584 0.046 0.000 1.142 142 A CA -0.303 51.755 52.037 0.036 0.000 0.812 142 A CB 0.991 19.955 19.000 -0.060 0.000 1.074 142 A HN 0.338 nan 8.150 nan 0.000 0.497 143 V N 3.533 123.496 119.914 0.082 0.000 2.293 143 V HA 0.143 4.269 4.120 0.011 0.000 0.275 143 V C -0.104 176.034 176.094 0.074 0.000 1.021 143 V CA -0.394 61.948 62.300 0.070 0.000 0.815 143 V CB 0.986 32.856 31.823 0.078 0.000 1.025 143 V HN 0.951 nan 8.190 nan 0.000 0.448 144 D N 3.789 124.218 120.400 0.048 0.000 2.392 144 D HA -0.043 4.603 4.640 0.011 0.000 0.228 144 D C 1.589 177.928 176.300 0.066 0.000 1.003 144 D CA 0.749 54.776 54.000 0.045 0.000 0.917 144 D CB 0.427 41.236 40.800 0.016 0.000 0.890 144 D HN 0.496 nan 8.370 nan 0.000 0.532 145 L N -0.212 121.054 121.223 0.072 0.000 2.416 145 L HA 0.060 4.406 4.340 0.011 0.000 0.216 145 L C 1.515 178.451 176.870 0.110 0.000 1.098 145 L CA 0.588 55.475 54.840 0.079 0.000 0.840 145 L CB 0.237 42.329 42.059 0.055 0.000 0.981 145 L HN -0.214 nan 8.230 nan 0.000 0.462 146 E N -0.452 119.823 120.200 0.125 0.000 2.476 146 E HA -0.017 4.339 4.350 0.011 0.000 0.196 146 E C 1.576 178.320 176.600 0.239 0.000 1.029 146 E CA -0.017 56.485 56.400 0.169 0.000 0.896 146 E CB 0.409 30.189 29.700 0.134 0.000 1.012 146 E HN 0.062 nan 8.360 nan 0.000 0.475 147 K N 0.648 121.167 120.400 0.199 0.000 2.380 147 K HA 0.016 4.343 4.320 0.011 0.000 0.198 147 K C 1.238 177.915 176.600 0.127 0.000 1.070 147 K CA 0.639 57.033 56.287 0.178 0.000 1.040 147 K CB 0.574 33.158 32.500 0.140 0.000 0.903 147 K HN 0.140 nan 8.250 nan 0.000 0.549 148 V N 0.243 120.261 119.914 0.174 0.000 3.362 148 V HA 0.022 4.148 4.120 0.011 0.000 0.275 148 V C 1.011 177.241 176.094 0.227 0.000 1.208 148 V CA 0.606 63.017 62.300 0.184 0.000 1.195 148 V CB -2.128 29.815 31.823 0.200 0.000 0.843 148 V HN 0.209 nan 8.190 nan 0.000 0.556 149 G N 0.999 109.961 108.800 0.271 0.000 2.138 149 G HA2 0.256 4.223 3.960 0.011 0.000 0.256 149 G HA3 0.256 4.223 3.960 0.011 0.000 0.256 149 G C -0.105 174.789 174.900 -0.009 0.000 1.141 149 G CA 0.625 45.775 45.100 0.083 0.000 0.967 149 G HN 0.921 nan 8.290 nan 0.000 0.435 150 K N 2.083 122.093 120.400 -0.650 0.000 3.136 150 K HA -0.083 4.243 4.320 0.011 0.000 0.392 150 K C -0.733 175.602 176.600 -0.442 0.000 1.300 150 K CA -0.558 55.517 56.287 -0.353 0.000 1.021 150 K CB -0.251 32.230 32.500 -0.032 0.000 1.235 150 K HN 0.656 nan 8.250 nan 0.000 0.439 151 N N 0.852 119.381 118.700 -0.285 0.000 2.374 151 N HA 0.179 4.926 4.740 0.011 0.000 0.284 151 N C -0.233 175.269 175.510 -0.012 0.000 1.280 151 N CA -0.419 52.595 53.050 -0.060 0.000 0.963 151 N CB 0.510 39.003 38.487 0.009 0.000 1.141 151 N HN 0.439 nan 8.380 nan 0.000 0.565 152 D N -0.295 120.120 120.400 0.024 0.000 2.388 152 D HA 0.125 4.771 4.640 0.011 0.000 0.221 152 D C -0.635 175.650 176.300 -0.024 0.000 1.133 152 D CA 0.425 54.428 54.000 0.005 0.000 0.831 152 D CB 0.201 41.013 40.800 0.020 0.000 0.962 152 D HN 0.356 nan 8.370 nan 0.000 0.502 153 D N -0.130 120.251 120.400 -0.031 0.000 2.556 153 D HA 0.037 4.684 4.640 0.011 0.000 0.237 153 D C 0.329 176.596 176.300 -0.055 0.000 1.296 153 D CA -0.021 53.940 54.000 -0.065 0.000 0.807 153 D CB 1.503 42.275 40.800 -0.047 0.000 1.084 153 D HN -0.018 nan 8.370 nan 0.000 0.510 154 V N 0.475 120.371 119.914 -0.030 0.000 2.450 154 V HA 0.172 4.299 4.120 0.011 0.000 0.281 154 V C 1.294 177.440 176.094 0.086 0.000 1.019 154 V CA -0.269 62.037 62.300 0.010 0.000 1.062 154 V CB 0.054 31.853 31.823 -0.040 0.000 0.979 154 V HN -0.034 nan 8.190 nan 0.000 0.477 155 F N 3.699 123.649 119.950 0.000 0.000 2.123 155 F HA 0.315 4.848 4.527 0.011 0.000 0.276 155 F C 1.145 176.969 175.800 0.041 0.000 1.198 155 F CA 0.133 58.148 58.000 0.025 0.000 1.102 155 F CB 0.254 39.280 39.000 0.043 0.000 1.023 155 F HN 0.520 nan 8.300 nan 0.000 0.506 156 L N 2.322 123.729 121.223 0.307 0.000 3.523 156 L HA -0.161 4.185 4.340 0.011 0.000 0.668 156 L C -0.170 176.821 176.870 0.202 0.000 1.211 156 L CA 0.630 55.548 54.840 0.131 0.000 1.096 156 L CB -2.134 39.959 42.059 0.056 0.000 1.617 156 L HN 0.540 nan 8.230 nan 0.000 0.873 157 T N 0.127 114.663 114.554 -0.030 0.000 2.923 157 T HA 0.412 4.768 4.350 0.011 0.000 0.304 157 T C 1.527 176.346 174.700 0.197 0.000 1.044 157 T CA 0.293 62.403 62.100 0.018 0.000 1.141 157 T CB 0.804 69.563 68.868 -0.182 0.000 1.023 157 T HN 2.224 nan 8.240 nan 0.000 0.533 158 G N 1.714 110.585 108.800 0.118 0.000 2.179 158 G HA2 -0.209 3.757 3.960 0.011 0.000 0.257 158 G HA3 -0.209 3.757 3.960 0.011 0.000 0.257 158 G C -0.357 174.367 174.900 -0.292 0.000 1.010 158 G CA 0.016 45.083 45.100 -0.055 0.000 0.736 158 G HN 0.872 nan 8.290 nan 0.000 0.513 159 W N -0.232 121.066 121.300 -0.002 0.000 3.097 159 W HA 0.505 5.172 4.660 0.011 0.000 0.335 159 W C -0.721 175.786 176.519 -0.020 0.000 1.114 159 W CA -1.015 56.313 57.345 -0.028 0.000 1.231 159 W CB 1.283 30.714 29.460 -0.050 0.000 1.388 159 W HN -0.032 nan 8.180 nan 0.000 0.485 160 D N 3.334 123.848 120.400 0.189 0.000 2.277 160 D HA 0.311 4.958 4.640 0.011 0.000 0.249 160 D C -0.099 176.275 176.300 0.123 0.000 1.134 160 D CA -0.021 54.048 54.000 0.114 0.000 0.863 160 D CB 1.379 42.211 40.800 0.054 0.000 1.143 160 D HN 0.212 nan 8.370 nan 0.000 0.458 161 I N 2.397 123.012 120.570 0.074 0.000 2.325 161 I HA 0.032 4.208 4.170 0.011 0.000 0.291 161 I C 1.358 177.487 176.117 0.020 0.000 1.019 161 I CA -0.252 61.063 61.300 0.025 0.000 1.302 161 I CB 1.240 39.233 38.000 -0.011 0.000 1.401 161 I HN 0.222 nan 8.210 nan 0.000 0.485 162 E N 3.189 123.398 120.200 0.014 0.000 2.075 162 E HA 0.032 4.389 4.350 0.011 0.000 0.190 162 E C -0.170 176.446 176.600 0.027 0.000 0.969 162 E CA 0.682 57.094 56.400 0.021 0.000 0.815 162 E CB 0.399 30.110 29.700 0.019 0.000 0.776 162 E HN 0.709 nan 8.360 nan 0.000 0.457 163 S N -0.966 114.755 115.700 0.035 0.000 2.586 163 S HA 0.261 4.738 4.470 0.011 0.000 0.296 163 S C -1.194 173.500 174.600 0.158 0.000 1.120 163 S CA -0.826 57.419 58.200 0.074 0.000 0.927 163 S CB -0.438 62.792 63.200 0.051 0.000 1.114 163 S HN 0.167 nan 8.310 nan 0.000 0.453 164 F N 4.383 124.327 119.950 -0.010 0.000 2.350 164 F HA 0.553 5.086 4.527 0.011 0.000 0.365 164 F C 0.730 176.556 175.800 0.043 0.000 1.122 164 F CA -0.078 57.932 58.000 0.015 0.000 1.139 164 F CB 0.762 39.774 39.000 0.020 0.000 1.220 164 F HN 0.973 nan 8.300 nan 0.000 0.499 165 T N 2.512 117.075 114.554 0.014 0.000 2.718 165 T HA 0.920 5.277 4.350 0.011 0.000 0.267 165 T C -0.758 173.783 174.700 -0.265 0.000 0.957 165 T CA -0.890 61.124 62.100 -0.144 0.000 1.025 165 T CB 1.821 70.658 68.868 -0.052 0.000 1.355 165 T HN 0.723 nan 8.240 nan 0.000 0.572 166 A N 0.057 122.716 122.820 -0.267 0.000 2.577 166 A HA 0.608 4.935 4.320 0.011 0.000 0.297 166 A C -0.939 176.486 177.584 -0.265 0.000 1.060 166 A CA -0.809 50.987 52.037 -0.401 0.000 0.697 166 A CB 1.393 19.828 19.000 -0.942 0.000 1.281 166 A HN 0.921 nan 8.150 nan 0.000 0.402 167 V N 4.049 123.839 119.914 -0.207 0.000 2.381 167 V HA 0.120 4.246 4.120 0.011 0.000 0.257 167 V C 1.884 177.885 176.094 -0.154 0.000 1.057 167 V CA 0.522 62.743 62.300 -0.132 0.000 1.013 167 V CB 0.131 31.907 31.823 -0.079 0.000 1.069 167 V HN 1.180 nan 8.190 nan 0.000 0.484 168 V N 2.738 122.575 119.914 -0.129 0.000 2.282 168 V HA -0.141 3.985 4.120 0.011 0.000 0.249 168 V C 1.180 177.217 176.094 -0.094 0.000 1.057 168 V CA 1.187 63.421 62.300 -0.111 0.000 1.032 168 V CB -0.653 31.122 31.823 -0.079 0.000 0.645 168 V HN 0.694 nan 8.190 nan 0.000 0.447 169 K N 2.875 123.223 120.400 -0.087 0.000 2.349 169 K HA 0.349 4.675 4.320 0.011 0.000 0.289 169 K C -2.282 174.255 176.600 -0.105 0.000 1.064 169 K CA -1.454 54.781 56.287 -0.086 0.000 0.947 169 K CB 0.751 33.203 32.500 -0.080 0.000 1.007 169 K HN 0.435 nan 8.250 nan 0.000 0.478 170 P HA 0.156 nan 4.420 nan 0.000 0.276 170 P C -1.081 176.101 177.300 -0.197 0.000 1.252 170 P CA -0.631 62.390 63.100 -0.132 0.000 0.802 170 P CB 0.830 32.467 31.700 -0.104 0.000 1.035 171 A N 1.971 124.622 122.820 -0.281 0.000 2.256 171 A HA 0.430 4.756 4.320 0.011 0.000 0.317 171 A C -0.420 176.725 177.584 -0.731 0.000 1.318 171 A CA -0.527 51.214 52.037 -0.494 0.000 0.894 171 A CB -0.504 18.170 19.000 -0.543 0.000 1.165 171 A HN 0.432 nan 8.150 nan 0.000 0.525 172 N N 2.204 120.554 118.700 -0.584 0.000 2.457 172 N HA 0.584 5.330 4.740 0.011 0.000 0.250 172 N C -0.987 174.241 175.510 -0.469 0.000 0.982 172 N CA -0.006 52.772 53.050 -0.453 0.000 0.941 172 N CB 0.583 38.943 38.487 -0.212 0.000 1.120 172 N HN 0.487 nan 8.380 nan 0.000 0.505 173 F N 0.291 120.208 119.950 -0.055 0.000 2.457 173 F HA 0.713 5.246 4.527 0.011 0.000 0.330 173 F C 0.903 176.679 175.800 -0.040 0.000 1.069 173 F CA -1.392 56.578 58.000 -0.051 0.000 1.009 173 F CB 0.851 39.817 39.000 -0.056 0.000 1.276 173 F HN 0.276 nan 8.300 nan 0.000 0.492 174 A N 1.878 124.809 122.820 0.184 0.000 2.249 174 A HA 0.661 4.988 4.320 0.011 0.000 0.314 174 A C -1.470 176.163 177.584 0.083 0.000 1.290 174 A CA -0.436 51.661 52.037 0.099 0.000 0.893 174 A CB 0.511 19.542 19.000 0.051 0.000 1.165 174 A HN 0.618 nan 8.150 nan 0.000 0.530 175 L N 2.443 123.698 121.223 0.052 0.000 2.401 175 L HA 0.447 4.794 4.340 0.011 0.000 0.263 175 L C -0.093 176.773 176.870 -0.008 0.000 1.004 175 L CA 0.212 55.050 54.840 -0.003 0.000 0.881 175 L CB -0.166 41.863 42.059 -0.051 0.000 1.219 175 L HN 0.924 nan 8.230 nan 0.000 0.441 176 E N 2.862 123.057 120.200 -0.009 0.000 2.266 176 E HA -0.251 4.105 4.350 0.011 0.000 0.209 176 E C -0.271 176.328 176.600 -0.003 0.000 1.286 176 E CA 0.727 57.122 56.400 -0.009 0.000 0.677 176 E CB -1.119 28.572 29.700 -0.015 0.000 1.173 176 E HN 0.891 nan 8.360 nan 0.000 0.384 177 D N -0.559 119.841 120.400 0.001 0.000 2.860 177 D HA -0.232 4.415 4.640 0.011 0.000 0.229 177 D C -0.169 176.133 176.300 0.003 0.000 1.169 177 D CA 1.724 55.725 54.000 0.002 0.000 0.737 177 D CB -0.217 40.582 40.800 -0.002 0.000 1.080 177 D HN 0.389 nan 8.370 nan 0.000 0.424 178 R N -0.223 120.282 120.500 0.008 0.000 2.523 178 R HA 0.328 4.674 4.340 0.011 0.000 0.278 178 R C -1.191 175.123 176.300 0.023 0.000 1.150 178 R CA -0.996 55.111 56.100 0.011 0.000 0.987 178 R CB 1.017 31.321 30.300 0.007 0.000 1.232 178 R HN 0.074 nan 8.270 nan 0.000 0.424 179 L N 0.905 122.142 121.223 0.024 0.000 2.397 179 L HA 0.510 4.857 4.340 0.011 0.000 0.271 179 L C -0.403 176.498 176.870 0.053 0.000 1.148 179 L CA 0.349 55.214 54.840 0.042 0.000 0.825 179 L CB 0.726 42.797 42.059 0.020 0.000 1.117 179 L HN 0.602 nan 8.230 nan 0.000 0.456 180 E N 1.421 121.685 120.200 0.107 0.000 2.299 180 E HA 0.652 5.008 4.350 0.011 0.000 0.260 180 E C -1.184 175.487 176.600 0.118 0.000 0.944 180 E CA -0.987 55.486 56.400 0.121 0.000 0.815 180 E CB 1.935 31.726 29.700 0.151 0.000 1.252 180 E HN 0.708 nan 8.360 nan 0.000 0.418 181 S N 0.844 116.591 115.700 0.079 0.000 2.672 181 S HA 0.303 4.780 4.470 0.011 0.000 0.291 181 S C -1.393 173.230 174.600 0.038 0.000 1.145 181 S CA -0.743 57.458 58.200 0.001 0.000 1.013 181 S CB 0.722 63.904 63.200 -0.029 0.000 1.017 181 S HN 0.393 nan 8.310 nan 0.000 0.487 182 K N 5.420 125.830 120.400 0.017 0.000 2.324 182 K HA 0.595 4.922 4.320 0.011 0.000 0.253 182 K C -1.402 175.179 176.600 -0.032 0.000 0.932 182 K CA -0.666 55.652 56.287 0.051 0.000 0.799 182 K CB 1.015 33.640 32.500 0.208 0.000 1.154 182 K HN 0.643 nan 8.250 nan 0.000 0.425 183 L N 1.911 123.148 121.223 0.024 0.000 2.322 183 L HA 0.358 4.705 4.340 0.011 0.000 0.269 183 L C -0.636 176.322 176.870 0.146 0.000 1.012 183 L CA -0.921 53.935 54.840 0.027 0.000 0.815 183 L CB 1.825 43.917 42.059 0.056 0.000 1.295 183 L HN 0.683 nan 8.230 nan 0.000 0.438 184 D N 0.741 121.189 120.400 0.079 0.000 2.461 184 D HA 0.235 4.882 4.640 0.011 0.000 0.240 184 D C -1.302 175.067 176.300 0.114 0.000 1.094 184 D CA -0.227 53.942 54.000 0.281 0.000 0.868 184 D CB 0.507 41.436 40.800 0.215 0.000 1.062 184 D HN 0.100 nan 8.370 nan 0.000 0.530 185 Y N 2.005 122.446 120.300 0.235 0.000 2.350 185 Y HA 0.293 4.849 4.550 0.011 0.000 0.340 185 Y C 0.699 176.798 175.900 0.330 0.000 1.006 185 Y CA -0.253 57.971 58.100 0.207 0.000 1.166 185 Y CB 1.189 39.801 38.460 0.253 0.000 1.168 185 Y HN 0.160 nan 8.280 nan 0.000 0.502 186 Q N 3.720 123.744 119.800 0.372 0.000 2.347 186 Q HA 0.360 4.706 4.340 0.011 0.000 0.262 186 Q C -1.429 174.769 176.000 0.330 0.000 0.980 186 Q CA -1.039 54.918 55.803 0.257 0.000 0.867 186 Q CB 2.011 30.833 28.738 0.139 0.000 1.242 186 Q HN 0.450 nan 8.270 nan 0.000 0.453 187 L N 4.032 125.291 121.223 0.060 0.000 2.295 187 L HA 0.347 4.693 4.340 0.011 0.000 0.281 187 L C -0.841 175.907 176.870 -0.203 0.000 1.018 187 L CA -0.125 54.656 54.840 -0.097 0.000 0.841 187 L CB 0.791 42.621 42.059 -0.381 0.000 1.218 187 L HN 0.448 nan 8.230 nan 0.000 0.424 188 R N 6.484 126.921 120.500 -0.104 0.000 2.229 188 R HA 0.611 4.957 4.340 0.011 0.000 0.328 188 R C -0.784 175.459 176.300 -0.095 0.000 1.009 188 R CA -0.419 55.616 56.100 -0.108 0.000 0.864 188 R CB 1.041 31.314 30.300 -0.044 0.000 1.085 188 R HN 0.755 nan 8.270 nan 0.000 0.453 189 I N -1.093 119.414 120.570 -0.105 0.000 2.730 189 I HA 0.478 4.654 4.170 0.011 0.000 0.298 189 I C -0.054 176.172 176.117 0.182 0.000 1.089 189 I CA -0.952 60.353 61.300 0.007 0.000 1.041 189 I CB 2.335 40.260 38.000 -0.125 0.000 1.235 189 I HN 0.378 nan 8.210 nan 0.000 0.423 190 S N 3.983 119.834 115.700 0.252 0.000 2.549 190 S HA 0.629 5.105 4.470 0.011 0.000 0.297 190 S C -0.302 174.429 174.600 0.218 0.000 1.115 190 S CA -0.809 57.531 58.200 0.232 0.000 1.059 190 S CB 1.859 65.128 63.200 0.115 0.000 1.046 190 S HN 0.885 nan 8.310 nan 0.000 0.506 191 R N 1.329 121.742 120.500 -0.145 0.000 2.539 191 R HA 0.232 4.578 4.340 0.011 0.000 0.275 191 R C -0.184 175.858 176.300 -0.429 0.000 1.077 191 R CA -0.113 55.505 56.100 -0.802 0.000 1.097 191 R CB 0.343 29.973 30.300 -1.118 0.000 1.018 191 R HN 0.802 nan 8.270 nan 0.000 0.483 192 Q N 3.990 123.464 119.800 -0.543 0.000 3.027 192 Q HA 0.064 4.411 4.340 0.011 0.000 0.260 192 Q C -1.040 174.647 176.000 -0.522 0.000 1.379 192 Q CA -0.390 55.166 55.803 -0.411 0.000 1.038 192 Q CB -0.049 28.509 28.738 -0.299 0.000 1.578 192 Q HN 0.494 nan 8.270 nan 0.000 0.571 193 Y N -0.807 119.166 120.300 -0.545 0.000 2.702 193 Y HA 0.131 4.687 4.550 0.010 0.000 0.336 193 Y C 0.375 176.193 175.900 -0.137 0.000 1.235 193 Y CA -0.181 57.517 58.100 -0.670 0.000 1.492 193 Y CB 0.266 38.334 38.460 -0.654 0.000 1.308 193 Y HN 0.484 nan 8.280 nan 0.000 0.589 194 F N 0.170 119.935 119.950 -0.309 0.000 1.778 194 F HA -0.204 4.330 4.527 0.011 0.000 0.253 194 F C 1.681 177.492 175.800 0.017 0.000 1.274 194 F CA 1.020 58.914 58.000 -0.176 0.000 1.218 194 F CB -1.153 37.649 39.000 -0.329 0.000 2.095 194 F HN 0.428 nan 8.300 nan 0.000 0.102 195 S N 0.924 116.710 115.700 0.143 0.000 2.528 195 S HA -0.146 4.330 4.470 0.011 0.000 0.244 195 S C 1.326 176.017 174.600 0.153 0.000 0.982 195 S CA 1.458 59.713 58.200 0.091 0.000 0.953 195 S CB -0.917 62.438 63.200 0.258 0.000 0.754 195 S HN 0.557 nan 8.310 nan 0.000 0.529 196 Y N 0.807 121.022 120.300 -0.142 0.000 2.544 196 Y HA 0.370 4.927 4.550 0.011 0.000 0.286 196 Y C 1.730 177.567 175.900 -0.104 0.000 1.141 196 Y CA -1.034 56.999 58.100 -0.111 0.000 1.299 196 Y CB -0.584 37.778 38.460 -0.164 0.000 1.030 196 Y HN 0.327 nan 8.280 nan 0.000 0.543 197 I N 0.019 120.573 120.570 -0.027 0.000 2.499 197 I HA -0.039 4.137 4.170 0.011 0.000 0.243 197 I C -0.652 175.375 176.117 -0.150 0.000 1.085 197 I CA 0.198 61.450 61.300 -0.081 0.000 1.422 197 I CB -1.074 36.866 38.000 -0.100 0.000 1.165 197 I HN -0.087 nan 8.210 nan 0.000 0.440 198 P HA -0.044 nan 4.420 nan 0.000 0.230 198 P C 0.670 177.930 177.300 -0.067 0.000 1.158 198 P CA 1.338 64.354 63.100 -0.140 0.000 0.769 198 P CB -0.006 31.594 31.700 -0.166 0.000 0.807 199 N N -2.049 116.616 118.700 -0.059 0.000 2.317 199 N HA 0.142 4.888 4.740 0.011 0.000 0.199 199 N C 0.913 176.470 175.510 0.079 0.000 1.145 199 N CA 0.347 53.403 53.050 0.009 0.000 0.882 199 N CB 0.822 39.297 38.487 -0.021 0.000 1.113 199 N HN 0.082 nan 8.380 nan 0.000 0.486 200 I N 0.399 120.971 120.570 0.003 0.000 3.685 200 I HA 0.095 4.271 4.170 0.011 0.000 0.258 200 I C 1.901 177.926 176.117 -0.154 0.000 1.135 200 I CA 0.087 61.395 61.300 0.014 0.000 1.436 200 I CB -0.633 37.371 38.000 0.006 0.000 1.670 200 I HN -0.196 nan 8.210 nan 0.000 0.424 201 I N 1.775 122.285 120.570 -0.100 0.000 2.113 201 I HA -0.235 3.941 4.170 0.011 0.000 0.238 201 I C 2.769 178.706 176.117 -0.299 0.000 1.070 201 I CA 1.592 62.816 61.300 -0.127 0.000 1.332 201 I CB -1.120 36.882 38.000 0.003 0.000 1.044 201 I HN 0.171 nan 8.210 nan 0.000 0.402 202 L N 0.592 121.611 121.223 -0.340 0.000 1.955 202 L HA -0.186 4.160 4.340 0.011 0.000 0.213 202 L C 0.148 176.517 176.870 -0.836 0.000 1.072 202 L CA 2.320 56.771 54.840 -0.649 0.000 0.755 202 L CB -2.423 39.298 42.059 -0.564 0.000 0.888 202 L HN 0.147 nan 8.230 nan 0.000 0.432 203 P HA -0.219 nan 4.420 nan 0.000 0.216 203 P C 1.961 178.860 177.300 -0.668 0.000 1.150 203 P CA 1.644 64.500 63.100 -0.407 0.000 0.843 203 P CB -0.047 31.522 31.700 -0.218 0.000 0.787 204 M N -1.669 117.427 119.600 -0.840 0.000 2.080 204 M HA -0.168 4.318 4.480 0.011 0.000 0.260 204 M C 2.030 178.001 176.300 -0.547 0.000 1.068 204 M CA 1.850 56.697 55.300 -0.754 0.000 1.109 204 M CB -0.718 31.566 32.600 -0.527 0.000 1.342 204 M HN -0.060 nan 8.290 nan 0.000 0.405 205 L N -0.978 119.876 121.223 -0.615 0.000 1.994 205 L HA -0.228 4.119 4.340 0.011 0.000 0.208 205 L C 2.264 178.529 176.870 -1.008 0.000 1.071 205 L CA 1.565 55.887 54.840 -0.864 0.000 0.745 205 L CB -0.781 40.825 42.059 -0.755 0.000 0.892 205 L HN 0.259 nan 8.230 nan 0.000 0.431 206 F N 0.608 120.197 119.950 -0.601 0.000 2.063 206 F HA -0.391 4.143 4.527 0.011 0.000 0.297 206 F C 2.559 178.149 175.800 -0.350 0.000 1.099 206 F CA 1.667 59.457 58.000 -0.350 0.000 1.220 206 F CB -0.570 38.324 39.000 -0.177 0.000 0.972 206 F HN 0.177 nan 8.300 nan 0.000 0.487 207 I N -0.879 119.607 120.570 -0.141 0.000 2.361 207 I HA -0.230 3.947 4.170 0.011 0.000 0.251 207 I C 2.257 178.217 176.117 -0.262 0.000 1.133 207 I CA 1.333 62.555 61.300 -0.130 0.000 1.413 207 I CB -0.610 37.354 38.000 -0.061 0.000 1.073 207 I HN 0.181 nan 8.210 nan 0.000 0.424 208 L N 0.491 121.403 121.223 -0.518 0.000 2.093 208 L HA -0.083 4.263 4.340 0.011 0.000 0.208 208 L C 2.131 178.349 176.870 -1.087 0.000 1.085 208 L CA 1.820 56.124 54.840 -0.894 0.000 0.755 208 L CB -0.606 40.790 42.059 -1.106 0.000 0.904 208 L HN 0.115 nan 8.230 nan 0.000 0.435 209 F N 0.022 119.568 119.950 -0.673 0.000 2.098 209 F HA -0.062 4.471 4.527 0.010 0.000 0.294 209 F C 2.407 178.029 175.800 -0.297 0.000 1.107 209 F CA 1.031 58.746 58.000 -0.474 0.000 1.234 209 F CB -1.204 37.756 39.000 -0.066 0.000 1.002 209 F HN -0.018 nan 8.300 nan 0.000 0.472 210 I N -0.011 120.547 120.570 -0.021 0.000 2.185 210 I HA -0.420 3.756 4.170 0.011 0.000 0.246 210 I C 2.727 178.779 176.117 -0.108 0.000 1.088 210 I CA 1.752 63.023 61.300 -0.047 0.000 1.347 210 I CB -0.899 37.074 38.000 -0.046 0.000 1.041 210 I HN 0.241 nan 8.210 nan 0.000 0.415 211 S N 1.900 117.445 115.700 -0.259 0.000 2.378 211 S HA -0.242 4.235 4.470 0.011 0.000 0.229 211 S C 1.389 175.862 174.600 -0.212 0.000 1.052 211 S CA 2.240 60.251 58.200 -0.314 0.000 1.084 211 S CB -0.597 62.158 63.200 -0.742 0.000 0.950 211 S HN 0.649 nan 8.310 nan 0.000 0.440 212 W N 0.813 121.936 121.300 -0.296 0.000 3.151 212 W HA 0.598 5.263 4.660 0.009 0.000 0.424 212 W C 1.357 177.679 176.519 -0.328 0.000 1.012 212 W CA -0.499 56.480 57.345 -0.610 0.000 2.018 212 W CB -1.641 27.424 29.460 -0.659 0.000 1.087 212 W HN 0.080 nan 8.180 nan 0.000 0.740 213 T N 1.124 115.770 114.554 0.153 0.000 3.051 213 T HA 0.058 4.414 4.350 0.011 0.000 0.269 213 T C 1.731 176.575 174.700 0.241 0.000 1.127 213 T CA 1.607 63.807 62.100 0.168 0.000 1.107 213 T CB -0.110 68.780 68.868 0.037 0.000 0.898 213 T HN 0.302 nan 8.240 nan 0.000 0.517 214 A N -0.553 122.315 122.820 0.080 0.000 2.327 214 A HA 0.362 4.688 4.320 0.011 0.000 0.228 214 A C 1.351 179.085 177.584 0.249 0.000 1.275 214 A CA -0.115 51.992 52.037 0.116 0.000 0.875 214 A CB -0.771 18.253 19.000 0.040 0.000 0.925 214 A HN 0.669 nan 8.150 nan 0.000 0.493 215 F N -2.218 117.877 119.950 0.243 0.000 2.754 215 F HA 0.029 4.562 4.527 0.009 0.000 0.297 215 F C 1.178 176.826 175.800 -0.253 0.000 1.122 215 F CA -0.310 57.620 58.000 -0.117 0.000 1.400 215 F CB 0.271 39.016 39.000 -0.425 0.000 1.117 215 F HN 0.489 nan 8.300 nan 0.000 0.587 216 W N 0.636 122.025 121.300 0.149 0.000 2.862 216 W HA 0.304 4.969 4.660 0.007 0.000 0.426 216 W C 0.363 176.918 176.519 0.061 0.000 0.950 216 W CA -0.034 57.357 57.345 0.078 0.000 2.150 216 W CB 0.382 29.874 29.460 0.053 0.000 1.161 216 W HN -0.234 nan 8.180 nan 0.000 0.696 217 S N -0.577 115.266 115.700 0.238 0.000 2.632 217 S HA 0.569 5.045 4.470 0.011 0.000 0.289 217 S C 0.569 175.247 174.600 0.130 0.000 1.115 217 S CA -0.148 58.152 58.200 0.167 0.000 0.889 217 S CB 1.999 65.290 63.200 0.152 0.000 1.116 217 S HN -0.042 nan 8.310 nan 0.000 0.486 218 T N 0.923 115.546 114.554 0.115 0.000 2.954 218 T HA 0.165 4.522 4.350 0.011 0.000 0.252 218 T C 0.414 175.206 174.700 0.153 0.000 0.983 218 T CA 0.244 62.413 62.100 0.115 0.000 0.941 218 T CB -0.051 68.864 68.868 0.079 0.000 1.141 218 T HN 0.762 nan 8.240 nan 0.000 0.500 219 S N 2.338 118.119 115.700 0.135 0.000 2.466 219 S HA 0.145 4.621 4.470 0.011 0.000 0.286 219 S C 0.791 175.498 174.600 0.177 0.000 1.221 219 S CA -0.642 57.647 58.200 0.148 0.000 1.091 219 S CB 0.139 63.397 63.200 0.097 0.000 0.956 219 S HN 0.312 nan 8.310 nan 0.000 0.501 220 Y N 3.028 123.374 120.300 0.077 0.000 2.181 220 Y HA -0.125 4.429 4.550 0.007 0.000 0.288 220 Y C 2.361 178.250 175.900 -0.017 0.000 1.146 220 Y CA 2.121 60.214 58.100 -0.012 0.000 1.164 220 Y CB -0.280 38.051 38.460 -0.216 0.000 0.982 220 Y HN 0.766 nan 8.280 nan 0.000 0.515 221 E N 0.505 120.738 120.200 0.055 0.000 2.070 221 E HA -0.203 4.154 4.350 0.011 0.000 0.197 221 E C 1.999 178.563 176.600 -0.061 0.000 1.004 221 E CA 1.498 57.883 56.400 -0.026 0.000 0.805 221 E CB -0.505 29.218 29.700 0.039 0.000 0.744 221 E HN 0.482 nan 8.360 nan 0.000 0.451 222 A N 0.003 122.815 122.820 -0.014 0.000 2.251 222 A HA 0.057 4.383 4.320 0.011 0.000 0.209 222 A C 1.519 179.090 177.584 -0.021 0.000 1.187 222 A CA 0.272 52.303 52.037 -0.011 0.000 0.823 222 A CB -0.092 18.920 19.000 0.020 0.000 0.846 222 A HN 0.101 nan 8.150 nan 0.000 0.486 223 N N -0.538 118.130 118.700 -0.054 0.000 2.415 223 N HA -0.031 4.715 4.740 0.011 0.000 0.174 223 N C 1.781 177.217 175.510 -0.123 0.000 1.048 223 N CA 1.459 54.481 53.050 -0.047 0.000 0.895 223 N CB 0.211 38.708 38.487 0.016 0.000 1.036 223 N HN 0.408 nan 8.380 nan 0.000 0.449 224 V N -1.971 117.790 119.914 -0.256 0.000 2.446 224 V HA 0.019 4.146 4.120 0.011 0.000 0.244 224 V C 1.752 177.774 176.094 -0.120 0.000 1.039 224 V CA 1.478 63.630 62.300 -0.246 0.000 1.045 224 V CB -1.207 30.369 31.823 -0.412 0.000 0.681 224 V HN 0.021 nan 8.190 nan 0.000 0.459 225 T N 1.130 115.623 114.554 -0.102 0.000 2.996 225 T HA 0.006 4.363 4.350 0.011 0.000 0.271 225 T C 1.603 176.286 174.700 -0.029 0.000 1.126 225 T CA 1.666 63.735 62.100 -0.050 0.000 1.103 225 T CB -0.210 68.636 68.868 -0.037 0.000 0.870 225 T HN 0.320 nan 8.240 nan 0.000 0.528 226 L N 0.222 121.425 121.223 -0.033 0.000 2.416 226 L HA 0.148 4.494 4.340 0.011 0.000 0.188 226 L C 2.437 179.307 176.870 -0.001 0.000 1.145 226 L CA 0.982 55.813 54.840 -0.014 0.000 0.826 226 L CB -0.716 41.336 42.059 -0.012 0.000 1.064 226 L HN 0.089 nan 8.230 nan 0.000 0.490 227 V N -0.496 119.416 119.914 -0.002 0.000 2.515 227 V HA -0.182 3.944 4.120 0.011 0.000 0.250 227 V C 2.516 178.676 176.094 0.109 0.000 1.058 227 V CA 1.033 63.355 62.300 0.035 0.000 1.064 227 V CB -0.311 31.536 31.823 0.040 0.000 0.675 227 V HN 0.206 nan 8.190 nan 0.000 0.461 228 V N -0.506 119.441 119.914 0.055 0.000 2.407 228 V HA -0.154 3.973 4.120 0.011 0.000 0.245 228 V C 2.582 178.707 176.094 0.052 0.000 1.041 228 V CA 1.978 64.314 62.300 0.060 0.000 1.040 228 V CB -0.190 31.644 31.823 0.018 0.000 0.671 228 V HN 0.528 nan 8.190 nan 0.000 0.455 229 S N 0.577 116.297 115.700 0.033 0.000 2.374 229 S HA -0.242 4.234 4.470 0.011 0.000 0.227 229 S C 2.195 176.823 174.600 0.048 0.000 1.037 229 S CA 2.206 60.424 58.200 0.029 0.000 1.024 229 S CB -0.468 62.742 63.200 0.016 0.000 0.861 229 S HN 0.880 nan 8.310 nan 0.000 0.456 230 T N 0.829 115.433 114.554 0.083 0.000 2.821 230 T HA -0.021 4.335 4.350 0.011 0.000 0.267 230 T C 1.749 176.511 174.700 0.104 0.000 1.046 230 T CA 1.093 63.271 62.100 0.131 0.000 1.139 230 T CB -0.547 68.418 68.868 0.162 0.000 0.871 230 T HN 0.240 nan 8.240 nan 0.000 0.454 231 L N 0.715 121.975 121.223 0.062 0.000 2.083 231 L HA 0.153 4.499 4.340 0.011 0.000 0.209 231 L C 2.284 179.043 176.870 -0.185 0.000 1.083 231 L CA 1.223 55.852 54.840 -0.351 0.000 0.752 231 L CB -0.718 41.270 42.059 -0.118 0.000 0.899 231 L HN 0.310 nan 8.230 nan 0.000 0.433 232 I N -0.359 120.185 120.570 -0.043 0.000 2.099 232 I HA -0.352 3.825 4.170 0.011 0.000 0.239 232 I C 2.571 178.687 176.117 -0.001 0.000 1.066 232 I CA 1.462 62.756 61.300 -0.010 0.000 1.324 232 I CB -0.557 37.447 38.000 0.006 0.000 1.037 232 I HN 0.378 nan 8.210 nan 0.000 0.401 233 A N -0.405 122.433 122.820 0.030 0.000 2.042 233 A HA -0.347 3.980 4.320 0.011 0.000 0.222 233 A C 2.073 179.768 177.584 0.184 0.000 1.167 233 A CA 2.338 54.436 52.037 0.102 0.000 0.649 233 A CB -1.108 17.977 19.000 0.141 0.000 0.809 233 A HN 0.628 nan 8.150 nan 0.000 0.457 234 H N -0.383 118.637 119.070 -0.085 0.000 2.428 234 H HA 0.054 4.616 4.556 0.011 0.000 0.296 234 H C 1.683 176.930 175.328 -0.134 0.000 1.062 234 H CA 1.687 57.618 56.048 -0.196 0.000 1.350 234 H CB -0.187 29.195 29.762 -0.633 0.000 1.403 234 H HN 0.470 nan 8.280 nan 0.000 0.533 235 I N 0.068 120.588 120.570 -0.082 0.000 2.226 235 I HA -0.237 3.939 4.170 0.011 0.000 0.245 235 I C 2.669 178.748 176.117 -0.063 0.000 1.100 235 I CA 0.971 62.259 61.300 -0.021 0.000 1.374 235 I CB -0.527 37.501 38.000 0.046 0.000 1.057 235 I HN 0.381 nan 8.210 nan 0.000 0.413 236 A N 0.615 123.392 122.820 -0.073 0.000 1.986 236 A HA -0.216 4.110 4.320 0.011 0.000 0.220 236 A C 2.013 179.395 177.584 -0.337 0.000 1.171 236 A CA 1.827 53.752 52.037 -0.187 0.000 0.640 236 A CB -0.802 18.074 19.000 -0.207 0.000 0.811 236 A HN 0.395 nan 8.150 nan 0.000 0.451 237 F N -1.084 118.741 119.950 -0.208 0.000 2.317 237 F HA 0.066 4.599 4.527 0.010 0.000 0.290 237 F C 2.091 177.739 175.800 -0.252 0.000 1.075 237 F CA 0.895 58.755 58.000 -0.232 0.000 1.380 237 F CB -0.546 38.292 39.000 -0.270 0.000 1.093 237 F HN 0.292 nan 8.300 nan 0.000 0.524 238 N N 1.096 119.699 118.700 -0.162 0.000 2.094 238 N HA -0.213 4.533 4.740 0.011 0.000 0.191 238 N C 1.777 177.257 175.510 -0.051 0.000 1.023 238 N CA 1.651 54.639 53.050 -0.104 0.000 0.857 238 N CB -0.293 38.196 38.487 0.004 0.000 1.013 238 N HN 0.253 nan 8.380 nan 0.000 0.426 239 I N -0.419 120.110 120.570 -0.067 0.000 2.353 239 I HA -0.169 4.007 4.170 0.011 0.000 0.248 239 I C 1.961 178.016 176.117 -0.104 0.000 1.119 239 I CA 0.398 61.653 61.300 -0.074 0.000 1.417 239 I CB -0.081 37.876 38.000 -0.072 0.000 1.078 239 I HN 0.278 nan 8.210 nan 0.000 0.421 240 L N 0.014 121.152 121.223 -0.141 0.000 2.083 240 L HA -0.153 4.193 4.340 0.011 0.000 0.209 240 L C 2.213 179.011 176.870 -0.120 0.000 1.083 240 L CA 1.691 56.436 54.840 -0.157 0.000 0.752 240 L CB -0.209 41.706 42.059 -0.240 0.000 0.899 240 L HN -0.046 nan 8.230 nan 0.000 0.433 241 V N -0.683 119.176 119.914 -0.092 0.000 2.446 241 V HA -0.177 3.950 4.120 0.011 0.000 0.244 241 V C 2.426 178.442 176.094 -0.131 0.000 1.039 241 V CA 1.562 63.813 62.300 -0.082 0.000 1.045 241 V CB -0.283 31.530 31.823 -0.017 0.000 0.681 241 V HN 0.549 nan 8.190 nan 0.000 0.459 242 E N -0.458 119.676 120.200 -0.111 0.000 2.265 242 E HA -0.206 4.150 4.350 0.011 0.000 0.196 242 E C 2.116 178.629 176.600 -0.144 0.000 0.996 242 E CA 1.457 57.780 56.400 -0.128 0.000 0.832 242 E CB 0.063 29.715 29.700 -0.081 0.000 0.756 242 E HN 0.526 nan 8.360 nan 0.000 0.491 243 T N 0.415 114.894 114.554 -0.126 0.000 2.851 243 T HA 0.010 4.367 4.350 0.011 0.000 0.262 243 T C 1.079 175.708 174.700 -0.119 0.000 1.043 243 T CA 0.516 62.549 62.100 -0.111 0.000 1.140 243 T CB -0.006 68.806 68.868 -0.093 0.000 0.872 243 T HN 0.125 nan 8.240 nan 0.000 0.446 244 N N 1.746 120.370 118.700 -0.128 0.000 2.802 244 N HA 0.240 4.986 4.740 0.011 0.000 0.288 244 N C -1.230 174.160 175.510 -0.200 0.000 1.268 244 N CA 0.089 53.075 53.050 -0.106 0.000 1.035 244 N CB 0.364 38.824 38.487 -0.045 0.000 1.353 244 N HN 0.175 nan 8.380 nan 0.000 0.522 245 L N 1.093 122.144 121.223 -0.287 0.000 2.705 245 L HA 0.345 4.692 4.340 0.011 0.000 0.260 245 L C -2.396 174.223 176.870 -0.418 0.000 0.921 245 L CA -1.475 53.056 54.840 -0.515 0.000 0.948 245 L CB 2.307 43.971 42.059 -0.658 0.000 1.427 245 L HN -0.010 nan 8.230 nan 0.000 0.432 246 P HA 0.202 nan 4.420 nan 0.000 0.274 246 P C -0.925 176.225 177.300 -0.251 0.000 1.256 246 P CA -0.517 62.426 63.100 -0.263 0.000 0.795 246 P CB 0.594 32.202 31.700 -0.154 0.000 1.038 247 K N 1.138 121.446 120.400 -0.153 0.000 2.155 247 K HA 0.126 4.452 4.320 0.011 0.000 0.240 247 K C 0.400 176.909 176.600 -0.153 0.000 1.193 247 K CA 0.154 56.354 56.287 -0.145 0.000 1.104 247 K CB -1.374 31.071 32.500 -0.092 0.000 1.558 247 K HN 0.525 nan 8.250 nan 0.000 0.313 248 T N -0.333 114.057 114.554 -0.273 0.000 2.934 248 T HA 0.086 4.443 4.350 0.011 0.000 0.306 248 T C -1.044 173.461 174.700 -0.325 0.000 1.042 248 T CA -0.947 60.878 62.100 -0.457 0.000 1.145 248 T CB 0.722 68.950 68.868 -1.066 0.000 0.982 248 T HN 0.249 nan 8.240 nan 0.000 0.544 249 P HA 0.138 nan 4.420 nan 0.000 0.249 249 P C -0.214 177.133 177.300 0.078 0.000 1.229 249 P CA 0.143 63.251 63.100 0.013 0.000 0.788 249 P CB -0.178 31.591 31.700 0.115 0.000 1.072 250 Y N -1.835 118.486 120.300 0.035 0.000 2.772 250 Y HA 0.786 5.343 4.550 0.011 0.000 0.324 250 Y C -0.009 175.921 175.900 0.050 0.000 1.169 250 Y CA -2.307 55.816 58.100 0.038 0.000 1.198 250 Y CB 0.030 38.511 38.460 0.035 0.000 1.402 250 Y HN -0.351 nan 8.280 nan 0.000 0.577 251 M N 2.135 121.895 119.600 0.265 0.000 2.205 251 M HA 0.429 4.915 4.480 0.011 0.000 0.344 251 M C -0.871 175.621 176.300 0.320 0.000 1.085 251 M CA -0.380 55.039 55.300 0.198 0.000 1.001 251 M CB 1.274 34.014 32.600 0.233 0.000 1.626 251 M HN 0.833 nan 8.290 nan 0.000 0.442 252 T N 2.913 117.617 114.554 0.250 0.000 2.868 252 T HA 0.111 4.468 4.350 0.011 0.000 0.292 252 T C 0.589 175.690 174.700 0.668 0.000 1.028 252 T CA -0.308 62.021 62.100 0.381 0.000 1.059 252 T CB 0.409 69.419 68.868 0.237 0.000 0.991 252 T HN 0.694 nan 8.240 nan 0.000 0.531 253 Y N 1.964 122.689 120.300 0.709 0.000 2.133 253 Y HA -0.115 4.442 4.550 0.011 0.000 0.287 253 Y C 2.670 178.871 175.900 0.502 0.000 1.134 253 Y CA 2.171 60.815 58.100 0.908 0.000 1.133 253 Y CB -1.107 37.921 38.460 0.948 0.000 0.987 253 Y HN 0.766 nan 8.280 nan 0.000 0.502 254 T N -1.558 113.258 114.554 0.436 0.000 2.962 254 T HA -0.025 4.332 4.350 0.011 0.000 0.270 254 T C 2.024 176.822 174.700 0.165 0.000 1.088 254 T CA 0.933 63.174 62.100 0.235 0.000 1.127 254 T CB -0.860 68.260 68.868 0.421 0.000 0.883 254 T HN 0.484 nan 8.240 nan 0.000 0.493 255 G N 0.834 109.757 108.800 0.205 0.000 2.551 255 G HA2 0.254 4.220 3.960 0.011 0.000 0.216 255 G HA3 0.254 4.220 3.960 0.011 0.000 0.216 255 G C 1.642 176.652 174.900 0.183 0.000 1.137 255 G CA 0.499 45.696 45.100 0.162 0.000 0.798 255 G HN 0.605 nan 8.290 nan 0.000 0.536 256 A N 1.771 124.680 122.820 0.149 0.000 1.825 256 A HA 0.030 4.356 4.320 0.011 0.000 0.214 256 A C 2.401 180.033 177.584 0.079 0.000 1.206 256 A CA 1.529 53.615 52.037 0.081 0.000 0.609 256 A CB -0.668 18.274 19.000 -0.097 0.000 0.851 256 A HN 0.670 nan 8.150 nan 0.000 0.445 257 I N -1.896 118.610 120.570 -0.108 0.000 2.264 257 I HA -0.186 3.990 4.170 0.011 0.000 0.248 257 I C 2.213 178.372 176.117 0.069 0.000 1.111 257 I CA 1.987 63.226 61.300 -0.101 0.000 1.382 257 I CB -0.265 37.582 38.000 -0.256 0.000 1.060 257 I HN 0.332 nan 8.210 nan 0.000 0.418 258 I N -0.005 120.641 120.570 0.126 0.000 2.567 258 I HA -0.263 3.914 4.170 0.011 0.000 0.257 258 I C 2.146 178.507 176.117 0.408 0.000 1.184 258 I CA 1.421 62.850 61.300 0.216 0.000 1.451 258 I CB -0.032 38.054 38.000 0.143 0.000 1.089 258 I HN 0.433 nan 8.210 nan 0.000 0.441 259 F N -0.128 119.969 119.950 0.246 0.000 2.383 259 F HA -0.017 4.517 4.527 0.012 0.000 0.287 259 F C 2.216 178.182 175.800 0.275 0.000 1.069 259 F CA 0.645 58.852 58.000 0.344 0.000 1.402 259 F CB -0.132 38.984 39.000 0.193 0.000 1.116 259 F HN -0.129 nan 8.300 nan 0.000 0.549 260 M N 0.519 120.314 119.600 0.326 0.000 2.106 260 M HA -0.231 4.255 4.480 0.011 0.000 0.259 260 M C 1.946 178.334 176.300 0.147 0.000 1.068 260 M CA 1.715 57.134 55.300 0.199 0.000 1.100 260 M CB -0.437 32.220 32.600 0.095 0.000 1.351 260 M HN 0.220 nan 8.290 nan 0.000 0.404 261 I N -0.210 120.409 120.570 0.082 0.000 2.163 261 I HA -0.315 3.861 4.170 0.011 0.000 0.243 261 I C 2.176 178.287 176.117 -0.010 0.000 1.085 261 I CA 1.636 62.926 61.300 -0.017 0.000 1.347 261 I CB -1.777 36.098 38.000 -0.210 0.000 1.044 261 I HN 0.296 nan 8.210 nan 0.000 0.408 262 Y N 0.444 120.664 120.300 -0.134 0.000 2.283 262 Y HA -0.251 4.305 4.550 0.010 0.000 0.285 262 Y C 2.346 178.233 175.900 -0.021 0.000 1.176 262 Y CA 1.085 59.081 58.100 -0.174 0.000 1.229 262 Y CB -0.341 37.931 38.460 -0.314 0.000 0.975 262 Y HN 0.096 nan 8.280 nan 0.000 0.537 263 L N -2.094 119.226 121.223 0.161 0.000 2.068 263 L HA -0.137 4.209 4.340 0.011 0.000 0.204 263 L C 1.840 178.872 176.870 0.269 0.000 1.076 263 L CA 1.423 56.385 54.840 0.204 0.000 0.753 263 L CB -1.612 40.553 42.059 0.176 0.000 0.910 263 L HN 0.117 nan 8.230 nan 0.000 0.439 264 F N -1.866 118.120 119.950 0.059 0.000 2.664 264 F HA -0.166 4.368 4.527 0.010 0.000 0.297 264 F C 1.814 177.580 175.800 -0.056 0.000 1.164 264 F CA 0.643 58.616 58.000 -0.045 0.000 1.472 264 F CB -0.749 38.241 39.000 -0.016 0.000 1.108 264 F HN 0.098 nan 8.300 nan 0.000 0.596 265 Y N -3.413 116.970 120.300 0.139 0.000 2.507 265 Y HA 0.039 4.595 4.550 0.010 0.000 0.263 265 Y C 1.962 177.989 175.900 0.212 0.000 1.093 265 Y CA 0.008 58.175 58.100 0.113 0.000 1.285 265 Y CB -0.243 38.221 38.460 0.007 0.000 1.115 265 Y HN 0.012 nan 8.280 nan 0.000 0.533 266 F N -0.097 119.977 119.950 0.206 0.000 2.220 266 F HA -0.060 4.474 4.527 0.012 0.000 0.290 266 F C 2.284 178.174 175.800 0.149 0.000 1.080 266 F CA 1.172 59.261 58.000 0.150 0.000 1.318 266 F CB -0.566 38.491 39.000 0.096 0.000 1.063 266 F HN -0.124 nan 8.300 nan 0.000 0.498 267 V N -0.900 119.103 119.914 0.150 0.000 2.667 267 V HA 0.023 4.149 4.120 0.011 0.000 0.252 267 V C 2.321 178.643 176.094 0.381 0.000 1.065 267 V CA 1.354 63.731 62.300 0.129 0.000 1.083 267 V CB -1.756 30.097 31.823 0.051 0.000 0.692 267 V HN 0.276 nan 8.190 nan 0.000 0.468 268 A N 0.441 123.544 122.820 0.471 0.000 1.877 268 A HA -0.102 4.225 4.320 0.011 0.000 0.216 268 A C 2.390 180.177 177.584 0.339 0.000 1.186 268 A CA 2.232 54.665 52.037 0.659 0.000 0.620 268 A CB -0.957 18.319 19.000 0.459 0.000 0.822 268 A HN 0.448 nan 8.150 nan 0.000 0.443 269 V N 0.209 120.233 119.914 0.184 0.000 2.667 269 V HA -0.161 3.966 4.120 0.011 0.000 0.252 269 V C 2.332 178.442 176.094 0.026 0.000 1.065 269 V CA 1.163 63.517 62.300 0.090 0.000 1.083 269 V CB -0.480 31.380 31.823 0.062 0.000 0.692 269 V HN 0.481 nan 8.190 nan 0.000 0.468 270 I N -0.057 120.484 120.570 -0.048 0.000 2.142 270 I HA -0.170 4.007 4.170 0.011 0.000 0.240 270 I C 2.570 178.711 176.117 0.040 0.000 1.078 270 I CA 1.574 62.830 61.300 -0.073 0.000 1.343 270 I CB -1.081 36.840 38.000 -0.131 0.000 1.046 270 I HN 0.423 nan 8.210 nan 0.000 0.405 271 E N 1.224 121.482 120.200 0.098 0.000 2.013 271 E HA -0.218 4.139 4.350 0.011 0.000 0.202 271 E C 2.259 178.929 176.600 0.117 0.000 1.018 271 E CA 2.872 59.307 56.400 0.059 0.000 0.834 271 E CB -0.390 29.299 29.700 -0.019 0.000 0.770 271 E HN 0.311 nan 8.360 nan 0.000 0.459 272 V N -0.228 119.806 119.914 0.199 0.000 2.363 272 V HA -0.286 3.841 4.120 0.011 0.000 0.254 272 V C 2.378 178.658 176.094 0.310 0.000 1.074 272 V CA 2.677 65.121 62.300 0.241 0.000 1.069 272 V CB -1.628 30.318 31.823 0.204 0.000 0.659 272 V HN 0.166 nan 8.190 nan 0.000 0.455 273 T N -0.157 114.558 114.554 0.268 0.000 2.737 273 T HA -0.091 4.265 4.350 0.011 0.000 0.265 273 T C 1.961 176.734 174.700 0.122 0.000 1.038 273 T CA 1.807 64.052 62.100 0.241 0.000 1.144 273 T CB -0.252 68.706 68.868 0.149 0.000 0.866 273 T HN 0.346 nan 8.240 nan 0.000 0.434 274 V N 1.751 121.723 119.914 0.097 0.000 2.548 274 V HA -0.074 4.052 4.120 0.011 0.000 0.249 274 V C 2.483 178.619 176.094 0.070 0.000 1.055 274 V CA 1.307 63.654 62.300 0.079 0.000 1.065 274 V CB -0.478 31.366 31.823 0.036 0.000 0.681 274 V HN 0.513 nan 8.190 nan 0.000 0.462 275 Q N -1.078 118.764 119.800 0.071 0.000 2.591 275 Q HA -0.232 4.114 4.340 0.011 0.000 0.219 275 Q C 1.497 177.550 176.000 0.088 0.000 0.981 275 Q CA 1.658 57.493 55.803 0.054 0.000 0.945 275 Q CB -0.019 28.745 28.738 0.044 0.000 0.985 275 Q HN 0.879 nan 8.270 nan 0.000 0.542 276 H N -1.936 117.108 119.070 -0.043 0.000 2.067 276 H HA 0.013 4.574 4.556 0.008 0.000 0.220 276 H C 0.737 176.021 175.328 -0.074 0.000 0.883 276 H CA 0.103 56.087 56.048 -0.107 0.000 1.042 276 H CB -0.238 29.344 29.762 -0.299 0.000 1.305 276 H HN 0.213 nan 8.280 nan 0.000 0.430 277 Y N 0.403 120.691 120.300 -0.020 0.000 2.736 277 Y HA -0.027 4.529 4.550 0.010 0.000 0.298 277 Y C 0.820 176.673 175.900 -0.079 0.000 1.156 277 Y CA 0.858 58.921 58.100 -0.061 0.000 1.384 277 Y CB 0.166 38.610 38.460 -0.026 0.000 0.976 277 Y HN 0.325 nan 8.280 nan 0.000 0.556 278 L N -0.589 120.565 121.223 -0.115 0.000 3.259 278 L HA 0.260 4.606 4.340 0.011 0.000 0.292 278 L C 0.972 177.751 176.870 -0.152 0.000 1.219 278 L CA 0.189 54.943 54.840 -0.142 0.000 1.035 278 L CB 0.254 42.280 42.059 -0.054 0.000 1.424 278 L HN -0.058 nan 8.230 nan 0.000 0.603 279 K N -1.485 118.800 120.400 -0.192 0.000 2.477 279 K HA 0.179 4.505 4.320 0.011 0.000 0.208 279 K C 1.188 177.637 176.600 -0.252 0.000 1.117 279 K CA 0.901 57.075 56.287 -0.188 0.000 1.039 279 K CB 0.917 33.329 32.500 -0.146 0.000 0.937 279 K HN 0.197 nan 8.250 nan 0.000 0.570 280 V N -1.509 118.209 119.914 -0.326 0.000 3.263 280 V HA 0.223 4.350 4.120 0.011 0.000 0.248 280 V C 0.294 176.227 176.094 -0.268 0.000 1.145 280 V CA -0.106 62.015 62.300 -0.298 0.000 1.107 280 V CB 0.142 31.768 31.823 -0.329 0.000 0.797 280 V HN -0.008 nan 8.190 nan 0.000 0.467 281 E N 2.090 122.087 120.200 -0.340 0.000 2.299 281 E HA 0.225 4.582 4.350 0.011 0.000 0.272 281 E C 0.051 176.528 176.600 -0.205 0.000 1.043 281 E CA 0.135 56.351 56.400 -0.307 0.000 0.895 281 E CB 1.348 30.816 29.700 -0.387 0.000 1.011 281 E HN 0.349 nan 8.360 nan 0.000 0.432 282 S N 3.194 118.800 115.700 -0.156 0.000 4.053 282 S HA -0.050 4.427 4.470 0.011 0.000 0.184 282 S C 0.690 175.227 174.600 -0.105 0.000 1.324 282 S CA 0.354 58.483 58.200 -0.119 0.000 0.956 282 S CB -0.357 62.787 63.200 -0.093 0.000 1.503 282 S HN 0.376 nan 8.310 nan 0.000 0.440 283 Q N 1.019 120.750 119.800 -0.116 0.000 2.215 283 Q HA 0.219 4.565 4.340 0.011 0.000 0.337 283 Q C -2.247 173.699 176.000 -0.091 0.000 0.887 283 Q CA -1.542 54.203 55.803 -0.097 0.000 1.134 283 Q CB 0.482 29.159 28.738 -0.103 0.000 1.303 283 Q HN 0.226 nan 8.270 nan 0.000 0.421 284 P HA -0.099 nan 4.420 nan 0.000 0.229 284 P C 0.882 178.140 177.300 -0.071 0.000 1.150 284 P CA 1.060 64.114 63.100 -0.078 0.000 0.765 284 P CB 0.149 31.808 31.700 -0.070 0.000 0.783 285 A N 0.197 122.977 122.820 -0.068 0.000 1.869 285 A HA -0.290 4.037 4.320 0.011 0.000 0.218 285 A C 2.390 179.932 177.584 -0.070 0.000 1.203 285 A CA 2.205 54.204 52.037 -0.063 0.000 0.638 285 A CB -1.064 17.901 19.000 -0.059 0.000 0.831 285 A HN 0.049 nan 8.150 nan 0.000 0.450 286 R N -0.704 119.752 120.500 -0.073 0.000 2.062 286 R HA 0.117 4.463 4.340 0.011 0.000 0.229 286 R C 2.403 178.651 176.300 -0.087 0.000 1.128 286 R CA 1.584 57.638 56.100 -0.077 0.000 0.960 286 R CB -0.944 29.313 30.300 -0.070 0.000 0.855 286 R HN 0.478 nan 8.270 nan 0.000 0.432 287 A N 0.545 123.315 122.820 -0.083 0.000 1.848 287 A HA -0.209 4.117 4.320 0.011 0.000 0.217 287 A C 2.136 179.658 177.584 -0.104 0.000 1.220 287 A CA 2.282 54.269 52.037 -0.083 0.000 0.645 287 A CB -1.467 17.491 19.000 -0.069 0.000 0.842 287 A HN 0.445 nan 8.150 nan 0.000 0.451 288 A N -1.250 121.513 122.820 -0.096 0.000 2.264 288 A HA 0.189 4.515 4.320 0.011 0.000 0.207 288 A C 2.064 179.566 177.584 -0.137 0.000 1.196 288 A CA 1.555 53.523 52.037 -0.115 0.000 0.778 288 A CB -0.630 18.317 19.000 -0.088 0.000 0.779 288 A HN 0.528 nan 8.150 nan 0.000 0.483 289 S N -0.715 114.907 115.700 -0.131 0.000 2.387 289 S HA 0.058 4.534 4.470 0.011 0.000 0.221 289 S C 1.825 176.316 174.600 -0.182 0.000 1.041 289 S CA 0.641 58.758 58.200 -0.139 0.000 0.959 289 S CB -0.291 62.844 63.200 -0.109 0.000 0.843 289 S HN 0.534 nan 8.310 nan 0.000 0.488 290 I N 1.423 121.883 120.570 -0.184 0.000 2.090 290 I HA -0.197 3.979 4.170 0.011 0.000 0.236 290 I C 2.465 178.367 176.117 -0.357 0.000 1.064 290 I CA 1.648 62.805 61.300 -0.239 0.000 1.324 290 I CB -0.901 36.981 38.000 -0.196 0.000 1.044 290 I HN 0.324 nan 8.210 nan 0.000 0.399 291 T N 0.505 114.864 114.554 -0.327 0.000 2.649 291 T HA -0.273 4.083 4.350 0.011 0.000 0.268 291 T C 2.073 176.451 174.700 -0.538 0.000 1.036 291 T CA 1.321 63.172 62.100 -0.415 0.000 1.157 291 T CB -0.352 68.372 68.868 -0.239 0.000 0.861 291 T HN 0.179 nan 8.240 nan 0.000 0.445 292 R N 1.035 121.291 120.500 -0.407 0.000 2.091 292 R HA 0.042 4.388 4.340 0.011 0.000 0.238 292 R C 2.625 178.668 176.300 -0.428 0.000 1.136 292 R CA 1.715 57.573 56.100 -0.404 0.000 0.959 292 R CB -1.049 29.093 30.300 -0.262 0.000 0.856 292 R HN 0.489 nan 8.270 nan 0.000 0.437 293 A N -0.139 122.444 122.820 -0.396 0.000 1.855 293 A HA -0.099 4.227 4.320 0.011 0.000 0.215 293 A C 2.337 179.619 177.584 -0.502 0.000 1.191 293 A CA 1.735 53.556 52.037 -0.360 0.000 0.613 293 A CB -0.713 18.116 19.000 -0.285 0.000 0.829 293 A HN 0.349 nan 8.150 nan 0.000 0.442 294 S N 0.052 115.286 115.700 -0.776 0.000 2.389 294 S HA -0.279 4.198 4.470 0.011 0.000 0.231 294 S C 1.865 175.852 174.600 -1.021 0.000 1.052 294 S CA 1.862 59.289 58.200 -1.288 0.000 1.053 294 S CB -0.478 61.336 63.200 -2.309 0.000 0.886 294 S HN 0.622 nan 8.310 nan 0.000 0.456 295 R N -0.047 119.946 120.500 -0.846 0.000 2.316 295 R HA -0.036 4.310 4.340 0.011 0.000 0.232 295 R C 1.303 177.494 176.300 -0.182 0.000 1.137 295 R CA 0.813 56.612 56.100 -0.503 0.000 1.012 295 R CB -0.208 29.552 30.300 -0.900 0.000 0.859 295 R HN 0.376 nan 8.270 nan 0.000 0.474 296 I N -1.255 119.175 120.570 -0.234 0.000 3.518 296 I HA 0.096 4.273 4.170 0.011 0.000 0.260 296 I C 2.272 178.349 176.117 -0.067 0.000 1.148 296 I CA 0.652 61.888 61.300 -0.108 0.000 1.440 296 I CB -1.338 36.607 38.000 -0.092 0.000 1.485 296 I HN 0.010 nan 8.210 nan 0.000 0.456 297 A N 1.487 124.252 122.820 -0.091 0.000 1.896 297 A HA -0.271 4.055 4.320 0.011 0.000 0.220 297 A C 2.319 180.031 177.584 0.213 0.000 1.206 297 A CA 1.975 54.033 52.037 0.036 0.000 0.647 297 A CB -1.309 17.693 19.000 0.003 0.000 0.828 297 A HN 0.349 nan 8.150 nan 0.000 0.455 298 F N -0.014 119.834 119.950 -0.170 0.000 1.997 298 F HA -0.149 4.385 4.527 0.012 0.000 0.296 298 F C -0.043 175.712 175.800 -0.076 0.000 1.160 298 F CA 1.550 59.462 58.000 -0.147 0.000 1.176 298 F CB -1.317 37.504 39.000 -0.300 0.000 0.964 298 F HN 0.178 nan 8.300 nan 0.000 0.484 299 P HA -0.145 nan 4.420 nan 0.000 0.217 299 P C 1.581 179.038 177.300 0.260 0.000 1.148 299 P CA 1.187 64.302 63.100 0.025 0.000 0.828 299 P CB -0.036 31.607 31.700 -0.095 0.000 0.783 300 V N -0.487 119.535 119.914 0.179 0.000 2.221 300 V HA -0.201 3.925 4.120 0.011 0.000 0.242 300 V C 2.435 178.677 176.094 0.248 0.000 1.041 300 V CA 1.767 64.173 62.300 0.177 0.000 0.995 300 V CB -1.364 30.521 31.823 0.102 0.000 0.635 300 V HN -0.091 nan 8.190 nan 0.000 0.448 301 V N -0.158 119.916 119.914 0.266 0.000 2.357 301 V HA -0.364 3.762 4.120 0.011 0.000 0.257 301 V C 2.102 178.484 176.094 0.479 0.000 1.082 301 V CA 2.773 65.259 62.300 0.310 0.000 1.078 301 V CB -0.875 31.102 31.823 0.256 0.000 0.663 301 V HN 0.551 nan 8.190 nan 0.000 0.455 302 F N 0.395 120.642 119.950 0.495 0.000 2.000 302 F HA -0.190 4.344 4.527 0.012 0.000 0.295 302 F C 2.222 178.077 175.800 0.092 0.000 1.159 302 F CA 2.195 60.307 58.000 0.187 0.000 1.171 302 F CB -0.574 38.566 39.000 0.232 0.000 0.971 302 F HN 0.097 nan 8.300 nan 0.000 0.479 303 L N -0.154 121.241 121.223 0.287 0.000 2.263 303 L HA -0.192 4.155 4.340 0.011 0.000 0.216 303 L C 2.021 178.896 176.870 0.009 0.000 1.111 303 L CA 1.278 56.185 54.840 0.111 0.000 0.773 303 L CB -0.462 41.735 42.059 0.231 0.000 0.906 303 L HN 0.407 nan 8.230 nan 0.000 0.439 304 L N 0.012 121.270 121.223 0.058 0.000 2.068 304 L HA -0.004 4.342 4.340 0.011 0.000 0.204 304 L C 2.634 179.499 176.870 -0.009 0.000 1.076 304 L CA 1.745 56.606 54.840 0.035 0.000 0.753 304 L CB -0.551 41.555 42.059 0.077 0.000 0.910 304 L HN 0.268 nan 8.230 nan 0.000 0.439 305 A N -1.073 121.739 122.820 -0.012 0.000 2.121 305 A HA -0.170 4.157 4.320 0.011 0.000 0.218 305 A C 1.932 179.417 177.584 -0.165 0.000 1.154 305 A CA 1.757 53.769 52.037 -0.042 0.000 0.679 305 A CB -0.748 18.278 19.000 0.044 0.000 0.795 305 A HN 0.568 nan 8.150 nan 0.000 0.458 306 N N -0.661 117.872 118.700 -0.279 0.000 2.333 306 N HA 0.106 4.852 4.740 0.011 0.000 0.178 306 N C 1.403 176.839 175.510 -0.123 0.000 1.018 306 N CA 0.737 53.611 53.050 -0.294 0.000 0.882 306 N CB -0.161 38.065 38.487 -0.436 0.000 0.984 306 N HN 0.474 nan 8.380 nan 0.000 0.434 307 I N 0.328 120.854 120.570 -0.074 0.000 2.286 307 I HA -0.168 4.008 4.170 0.011 0.000 0.245 307 I C 1.420 177.563 176.117 0.043 0.000 1.104 307 I CA 0.515 61.808 61.300 -0.010 0.000 1.397 307 I CB -0.049 37.941 38.000 -0.016 0.000 1.072 307 I HN 0.126 nan 8.210 nan 0.000 0.417 308 I N 0.007 120.587 120.570 0.016 0.000 2.142 308 I HA -0.273 3.903 4.170 0.011 0.000 0.240 308 I C 2.484 178.665 176.117 0.106 0.000 1.078 308 I CA 1.673 63.009 61.300 0.060 0.000 1.343 308 I CB -1.208 36.809 38.000 0.028 0.000 1.046 308 I HN 0.208 nan 8.210 nan 0.000 0.405 309 L N 1.058 122.284 121.223 0.004 0.000 1.988 309 L HA -0.078 4.268 4.340 0.011 0.000 0.207 309 L C 2.651 179.524 176.870 0.005 0.000 1.071 309 L CA 2.179 56.976 54.840 -0.072 0.000 0.744 309 L CB -1.028 40.919 42.059 -0.187 0.000 0.893 309 L HN 0.217 nan 8.230 nan 0.000 0.433 310 A N -1.012 121.851 122.820 0.070 0.000 1.892 310 A HA -0.327 3.999 4.320 0.011 0.000 0.218 310 A C 2.320 179.991 177.584 0.145 0.000 1.188 310 A CA 2.170 54.277 52.037 0.116 0.000 0.631 310 A CB -1.273 17.694 19.000 -0.054 0.000 0.822 310 A HN 0.527 nan 8.150 nan 0.000 0.447 311 F N 0.057 120.033 119.950 0.044 0.000 2.095 311 F HA -0.166 4.367 4.527 0.010 0.000 0.298 311 F C 1.792 177.718 175.800 0.211 0.000 1.104 311 F CA 1.767 59.829 58.000 0.103 0.000 1.232 311 F CB -0.369 38.668 39.000 0.061 0.000 0.987 311 F HN 0.179 nan 8.300 nan 0.000 0.475 312 L N -0.530 120.818 121.223 0.208 0.000 2.189 312 L HA -0.241 4.105 4.340 0.011 0.000 0.214 312 L C 1.830 178.946 176.870 0.410 0.000 1.097 312 L CA 1.738 56.690 54.840 0.186 0.000 0.764 312 L CB -1.074 41.096 42.059 0.184 0.000 0.900 312 L HN 0.162 nan 8.230 nan 0.000 0.436 313 F N -2.483 117.594 119.950 0.211 0.000 2.298 313 F HA 0.072 4.606 4.527 0.011 0.000 0.282 313 F C 2.135 178.043 175.800 0.179 0.000 1.045 313 F CA 0.542 58.709 58.000 0.279 0.000 1.280 313 F CB -1.110 38.200 39.000 0.516 0.000 1.114 313 F HN -0.071 nan 8.300 nan 0.000 0.546 314 F N 0.196 120.180 119.950 0.056 0.000 2.179 314 F HA 0.181 4.714 4.527 0.011 0.000 0.292 314 F C 2.651 178.372 175.800 -0.131 0.000 1.089 314 F CA 0.943 58.894 58.000 -0.082 0.000 1.295 314 F CB -1.638 37.272 39.000 -0.150 0.000 1.041 314 F HN -0.034 nan 8.300 nan 0.000 0.487 315 G N -1.360 107.432 108.800 -0.013 0.000 2.625 315 G HA2 -0.101 3.865 3.960 0.011 0.000 0.214 315 G HA3 -0.101 3.865 3.960 0.011 0.000 0.214 315 G C 0.186 174.908 174.900 -0.298 0.000 1.132 315 G CA 0.388 45.360 45.100 -0.213 0.000 0.782 315 G HN 0.234 nan 8.290 nan 0.000 0.538 316 F N 0.000 119.708 119.950 -0.404 0.000 2.286 316 F HA 0.000 4.533 4.527 0.011 0.000 0.279 316 F CA 0.000 57.845 58.000 -0.258 0.000 1.383 316 F CB 0.000 38.838 39.000 -0.271 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574