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 2xqa_1_B 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 0.000 177.190 177.300 -0.183 0.000 1.155 7 P CA 0.000 63.126 63.100 0.043 0.000 0.800 7 P CB 0.000 31.743 31.700 0.071 0.000 0.726 8 P HA 0.286 nan 4.420 nan 0.000 0.277 8 P C -2.460 174.327 177.300 -0.854 0.000 1.240 8 P CA -1.688 60.525 63.100 -1.479 0.000 0.798 8 P CB -0.139 30.949 31.700 -1.019 0.000 0.979 9 P HA 0.220 nan 4.420 nan 0.000 0.276 9 P C 0.041 177.169 177.300 -0.286 0.000 1.253 9 P CA -0.029 62.832 63.100 -0.398 0.000 0.766 9 P CB 0.290 31.843 31.700 -0.245 0.000 0.845 10 I N 2.653 123.114 120.570 -0.182 0.000 2.577 10 I HA 0.108 4.285 4.170 0.011 0.000 0.299 10 I C 1.332 177.391 176.117 -0.096 0.000 1.157 10 I CA -0.146 61.075 61.300 -0.132 0.000 1.418 10 I CB -0.408 37.535 38.000 -0.094 0.000 1.467 10 I HN 0.351 nan 8.210 nan 0.000 0.624 11 A N 5.352 128.112 122.820 -0.101 0.000 2.301 11 A HA 0.362 4.689 4.320 0.011 0.000 0.287 11 A C 0.669 178.223 177.584 -0.049 0.000 1.274 11 A CA -0.351 51.648 52.037 -0.064 0.000 0.865 11 A CB 0.388 19.350 19.000 -0.063 0.000 1.324 11 A HN 0.679 nan 8.150 nan 0.000 0.508 12 D N -1.386 118.994 120.400 -0.034 0.000 2.500 12 D HA 0.230 4.876 4.640 0.011 0.000 0.218 12 D C -0.135 176.150 176.300 -0.025 0.000 1.140 12 D CA 0.260 54.243 54.000 -0.028 0.000 0.830 12 D CB 0.768 41.556 40.800 -0.021 0.000 1.055 12 D HN 0.411 nan 8.370 nan 0.000 0.512 13 E N -0.034 120.152 120.200 -0.024 0.000 2.456 13 E HA 0.361 4.717 4.350 0.011 0.000 0.278 13 E C -2.700 173.887 176.600 -0.022 0.000 1.034 13 E CA -1.923 54.464 56.400 -0.021 0.000 0.846 13 E CB 0.856 30.547 29.700 -0.014 0.000 1.460 13 E HN -0.304 nan 8.360 nan 0.000 0.463 14 P HA -0.033 nan 4.420 nan 0.000 0.251 14 P C -0.248 177.051 177.300 -0.002 0.000 1.154 14 P CA 0.126 63.217 63.100 -0.014 0.000 0.805 14 P CB -0.146 31.549 31.700 -0.010 0.000 0.759 15 L N 4.926 126.145 121.223 -0.005 0.000 2.562 15 L HA 0.101 4.448 4.340 0.011 0.000 0.271 15 L C 0.114 177.016 176.870 0.054 0.000 1.167 15 L CA 0.839 55.694 54.840 0.026 0.000 0.917 15 L CB -0.204 41.858 42.059 0.005 0.000 1.187 15 L HN 0.230 nan 8.230 nan 0.000 0.482 16 T N 4.827 119.426 114.554 0.075 0.000 2.884 16 T HA 0.387 4.744 4.350 0.011 0.000 0.298 16 T C -0.236 174.548 174.700 0.140 0.000 0.998 16 T CA -0.299 61.852 62.100 0.084 0.000 1.124 16 T CB 0.883 69.795 68.868 0.074 0.000 0.931 16 T HN 0.429 nan 8.240 nan 0.000 0.531 17 V N 5.121 125.107 119.914 0.120 0.000 2.384 17 V HA 0.330 4.457 4.120 0.011 0.000 0.287 17 V C 0.087 176.271 176.094 0.150 0.000 1.020 17 V CA -1.092 61.305 62.300 0.161 0.000 0.850 17 V CB 1.494 33.361 31.823 0.074 0.000 0.987 17 V HN 0.788 nan 8.190 nan 0.000 0.436 18 N N 3.485 122.300 118.700 0.191 0.000 2.414 18 N HA 0.346 5.092 4.740 0.011 0.000 0.256 18 N C 0.226 175.842 175.510 0.177 0.000 1.029 18 N CA -0.141 53.004 53.050 0.158 0.000 0.948 18 N CB 2.048 40.617 38.487 0.138 0.000 1.102 18 N HN 0.840 nan 8.380 nan 0.000 0.496 19 T N -1.131 113.526 114.554 0.172 0.000 2.884 19 T HA 0.833 5.190 4.350 0.011 0.000 0.277 19 T C 0.467 175.313 174.700 0.244 0.000 0.976 19 T CA -0.940 61.283 62.100 0.205 0.000 0.956 19 T CB 1.954 70.955 68.868 0.221 0.000 1.113 19 T HN 0.463 nan 8.240 nan 0.000 0.554 20 G N 0.263 109.205 108.800 0.236 0.000 2.093 20 G HA2 0.444 4.410 3.960 0.011 0.000 0.298 20 G HA3 0.444 4.410 3.960 0.011 0.000 0.298 20 G C -1.372 173.630 174.900 0.169 0.000 1.713 20 G CA -0.969 44.273 45.100 0.236 0.000 0.907 20 G HN 0.859 nan 8.290 nan 0.000 0.702 21 I N 1.966 122.585 120.570 0.082 0.000 2.378 21 I HA 0.326 4.503 4.170 0.011 0.000 0.291 21 I C -0.837 175.549 176.117 0.449 0.000 0.992 21 I CA -1.002 60.440 61.300 0.237 0.000 1.154 21 I CB 2.022 40.071 38.000 0.082 0.000 1.315 21 I HN 0.568 nan 8.210 nan 0.000 0.448 22 Y N 7.512 128.012 120.300 0.333 0.000 2.841 22 Y HA 0.443 5.000 4.550 0.011 0.000 0.329 22 Y C -0.083 175.857 175.900 0.067 0.000 1.062 22 Y CA -0.717 57.538 58.100 0.257 0.000 1.281 22 Y CB 0.417 39.068 38.460 0.319 0.000 1.147 22 Y HN 0.398 nan 8.280 nan 0.000 0.521 23 L N 6.694 127.806 121.223 -0.185 0.000 2.737 23 L HA -0.166 4.181 4.340 0.011 0.000 0.279 23 L C 0.875 177.538 176.870 -0.345 0.000 1.200 23 L CA 0.869 55.511 54.840 -0.328 0.000 0.952 23 L CB 0.159 41.940 42.059 -0.463 0.000 1.240 23 L HN 0.744 nan 8.230 nan 0.000 0.486 24 I N 0.708 121.136 120.570 -0.237 0.000 3.039 24 I HA 0.113 4.290 4.170 0.011 0.000 0.270 24 I C 0.766 176.816 176.117 -0.112 0.000 1.150 24 I CA 0.585 61.784 61.300 -0.169 0.000 1.448 24 I CB 0.288 38.142 38.000 -0.244 0.000 1.197 24 I HN 0.564 nan 8.210 nan 0.000 0.450 25 E N -0.134 120.015 120.200 -0.085 0.000 2.317 25 E HA 0.441 4.798 4.350 0.011 0.000 0.270 25 E C -1.688 174.984 176.600 0.120 0.000 0.885 25 E CA -0.411 56.023 56.400 0.056 0.000 0.760 25 E CB 2.916 32.671 29.700 0.092 0.000 1.227 25 E HN -0.023 nan 8.360 nan 0.000 0.434 26 C N 2.360 121.789 119.300 0.214 0.000 2.712 26 C HA 0.869 5.336 4.460 0.011 0.000 0.308 26 C C -1.269 173.904 174.990 0.305 0.000 1.201 26 C CA -0.451 58.644 59.018 0.128 0.000 1.554 26 C CB 0.115 27.854 27.740 -0.003 0.000 2.117 26 C HN 0.803 nan 8.230 nan 0.000 0.480 27 Y N -1.072 119.225 120.300 -0.004 0.000 2.960 27 Y HA 0.466 5.023 4.550 0.011 0.000 0.361 27 Y C 0.285 176.173 175.900 -0.019 0.000 1.318 27 Y CA -0.645 57.419 58.100 -0.060 0.000 1.103 27 Y CB -0.153 38.253 38.460 -0.090 0.000 1.650 27 Y HN 0.447 nan 8.280 nan 0.000 0.436 28 S N 0.738 116.527 115.700 0.148 0.000 3.317 28 S HA -0.238 4.239 4.470 0.011 0.000 0.358 28 S C -0.310 174.315 174.600 0.041 0.000 0.945 28 S CA 0.883 59.138 58.200 0.091 0.000 1.279 28 S CB -1.240 62.046 63.200 0.144 0.000 0.905 28 S HN 0.683 nan 8.310 nan 0.000 0.507 29 L N 1.984 123.233 121.223 0.043 0.000 2.485 29 L HA 0.160 4.507 4.340 0.011 0.000 0.279 29 L C 0.215 177.162 176.870 0.129 0.000 1.124 29 L CA 0.042 54.904 54.840 0.037 0.000 0.888 29 L CB 0.393 42.349 42.059 -0.173 0.000 1.217 29 L HN 0.122 nan 8.230 nan 0.000 0.464 30 D N 3.587 124.063 120.400 0.127 0.000 2.467 30 D HA 0.096 4.743 4.640 0.011 0.000 0.220 30 D C 0.607 177.032 176.300 0.208 0.000 1.103 30 D CA -0.289 53.801 54.000 0.149 0.000 0.886 30 D CB 1.209 42.070 40.800 0.101 0.000 1.025 30 D HN 0.602 nan 8.370 nan 0.000 0.514 31 D N 2.154 122.731 120.400 0.294 0.000 2.104 31 D HA -0.171 4.475 4.640 0.011 0.000 0.194 31 D C 1.813 178.301 176.300 0.314 0.000 0.994 31 D CA 1.060 55.328 54.000 0.447 0.000 0.830 31 D CB 0.409 41.519 40.800 0.518 0.000 0.959 31 D HN 0.279 nan 8.370 nan 0.000 0.452 32 K N 0.296 120.785 120.400 0.148 0.000 2.044 32 K HA -0.091 4.235 4.320 0.011 0.000 0.210 32 K C 2.056 178.719 176.600 0.105 0.000 1.049 32 K CA 1.294 57.620 56.287 0.065 0.000 0.927 32 K CB -0.335 32.182 32.500 0.028 0.000 0.713 32 K HN 0.159 nan 8.250 nan 0.000 0.443 33 A N 0.638 123.528 122.820 0.116 0.000 2.067 33 A HA -0.068 4.259 4.320 0.011 0.000 0.217 33 A C 0.178 177.839 177.584 0.127 0.000 1.156 33 A CA 0.559 52.656 52.037 0.099 0.000 0.683 33 A CB 0.000 19.045 19.000 0.074 0.000 0.808 33 A HN 0.439 nan 8.150 nan 0.000 0.455 34 E N 0.105 120.414 120.200 0.180 0.000 2.340 34 E HA -0.159 4.198 4.350 0.011 0.000 0.240 34 E C 0.017 176.702 176.600 0.141 0.000 1.154 34 E CA 0.805 57.315 56.400 0.185 0.000 0.717 34 E CB -2.530 27.284 29.700 0.189 0.000 1.250 34 E HN 0.847 nan 8.360 nan 0.000 0.386 35 T N -2.077 112.558 114.554 0.134 0.000 2.841 35 T HA 0.825 5.182 4.350 0.011 0.000 0.296 35 T C -0.647 174.158 174.700 0.176 0.000 1.166 35 T CA -0.810 61.358 62.100 0.113 0.000 1.007 35 T CB 2.328 71.206 68.868 0.016 0.000 1.253 35 T HN 0.367 nan 8.240 nan 0.000 0.511 36 F N -1.410 118.459 119.950 -0.135 0.000 2.668 36 F HA 0.825 5.359 4.527 0.011 0.000 0.309 36 F C -1.514 174.115 175.800 -0.286 0.000 1.117 36 F CA -1.385 56.485 58.000 -0.217 0.000 0.951 36 F CB 1.322 40.157 39.000 -0.275 0.000 1.323 36 F HN 0.685 nan 8.300 nan 0.000 0.451 37 K N 2.015 122.107 120.400 -0.513 0.000 2.185 37 K HA 0.713 5.039 4.320 0.011 0.000 0.269 37 K C -1.420 174.597 176.600 -0.971 0.000 0.987 37 K CA -1.104 54.703 56.287 -0.801 0.000 0.865 37 K CB 2.334 34.369 32.500 -0.776 0.000 1.090 37 K HN 0.653 nan 8.250 nan 0.000 0.450 38 V N 2.726 122.241 119.914 -0.666 0.000 2.709 38 V HA 0.450 4.577 4.120 0.011 0.000 0.308 38 V C -1.618 174.277 176.094 -0.330 0.000 1.062 38 V CA -0.668 61.384 62.300 -0.414 0.000 0.901 38 V CB 1.946 33.625 31.823 -0.240 0.000 1.003 38 V HN 0.837 nan 8.190 nan 0.000 0.425 39 N N 4.736 123.312 118.700 -0.206 0.000 2.342 39 N HA 0.893 5.640 4.740 0.011 0.000 0.293 39 N C -0.813 174.426 175.510 -0.451 0.000 1.026 39 N CA 0.350 53.206 53.050 -0.323 0.000 0.857 39 N CB 1.962 40.393 38.487 -0.093 0.000 1.256 39 N HN 1.209 nan 8.380 nan 0.000 0.484 40 A N 1.883 124.266 122.820 -0.728 0.000 2.586 40 A HA 0.542 4.869 4.320 0.011 0.000 0.291 40 A C -1.705 175.723 177.584 -0.261 0.000 1.062 40 A CA -0.653 51.078 52.037 -0.510 0.000 0.666 40 A CB 0.397 19.164 19.000 -0.387 0.000 1.281 40 A HN 0.385 nan 8.150 nan 0.000 0.421 41 F N 0.181 120.193 119.950 0.103 0.000 2.399 41 F HA 0.594 5.128 4.527 0.011 0.000 0.342 41 F C 0.164 176.192 175.800 0.379 0.000 1.106 41 F CA -0.777 57.350 58.000 0.211 0.000 1.196 41 F CB 1.615 40.730 39.000 0.190 0.000 1.163 41 F HN 0.392 nan 8.300 nan 0.000 0.547 42 L N 2.978 124.536 121.223 0.559 0.000 2.342 42 L HA 0.477 4.824 4.340 0.011 0.000 0.276 42 L C -0.728 176.269 176.870 0.212 0.000 0.997 42 L CA -0.174 54.899 54.840 0.389 0.000 0.838 42 L CB 1.165 43.442 42.059 0.363 0.000 1.224 42 L HN 0.418 nan 8.230 nan 0.000 0.416 43 S N 6.134 121.950 115.700 0.194 0.000 2.433 43 S HA 0.774 5.251 4.470 0.011 0.000 0.310 43 S C -0.405 174.333 174.600 0.230 0.000 1.097 43 S CA -0.482 57.804 58.200 0.144 0.000 1.103 43 S CB 0.929 64.191 63.200 0.103 0.000 0.992 43 S HN 0.546 nan 8.310 nan 0.000 0.469 44 L N 2.420 123.844 121.223 0.336 0.000 2.323 44 L HA 0.840 5.187 4.340 0.011 0.000 0.265 44 L C -0.106 176.992 176.870 0.380 0.000 1.012 44 L CA -0.550 54.521 54.840 0.384 0.000 0.820 44 L CB 2.202 44.537 42.059 0.460 0.000 1.334 44 L HN 0.800 nan 8.230 nan 0.000 0.427 45 S N 0.014 115.963 115.700 0.415 0.000 2.552 45 S HA 0.767 5.244 4.470 0.011 0.000 0.272 45 S C -1.998 172.894 174.600 0.487 0.000 1.150 45 S CA -0.822 57.565 58.200 0.311 0.000 0.849 45 S CB 1.617 64.886 63.200 0.116 0.000 1.113 45 S HN 0.793 nan 8.310 nan 0.000 0.458 46 W N 0.875 122.219 121.300 0.073 0.000 3.499 46 W HA 0.572 5.239 4.660 0.011 0.000 0.288 46 W C -1.765 174.787 176.519 0.055 0.000 1.258 46 W CA -0.883 56.508 57.345 0.078 0.000 1.203 46 W CB 0.493 30.034 29.460 0.135 0.000 1.325 46 W HN 0.915 nan 8.180 nan 0.000 0.564 47 K N 2.139 122.641 120.400 0.170 0.000 2.292 47 K HA 0.237 4.564 4.320 0.011 0.000 0.290 47 K C -0.631 176.053 176.600 0.142 0.000 1.083 47 K CA -0.176 56.139 56.287 0.046 0.000 0.918 47 K CB 1.257 33.778 32.500 0.035 0.000 1.089 47 K HN 0.433 nan 8.250 nan 0.000 0.473 48 D N 4.748 125.174 120.400 0.042 0.000 2.772 48 D HA 0.077 4.724 4.640 0.011 0.000 0.273 48 D C 1.057 177.351 176.300 -0.009 0.000 1.233 48 D CA -0.679 53.387 54.000 0.109 0.000 0.984 48 D CB 0.395 41.319 40.800 0.208 0.000 1.000 48 D HN 0.666 nan 8.370 nan 0.000 0.514 49 R N 0.660 121.152 120.500 -0.014 0.000 2.244 49 R HA -0.192 4.155 4.340 0.011 0.000 0.252 49 R C 1.726 178.006 176.300 -0.033 0.000 1.177 49 R CA 0.692 56.773 56.100 -0.033 0.000 1.004 49 R CB -0.346 29.942 30.300 -0.019 0.000 0.873 49 R HN 0.171 nan 8.270 nan 0.000 0.469 50 R N 1.610 122.095 120.500 -0.026 0.000 2.200 50 R HA -0.033 4.314 4.340 0.011 0.000 0.234 50 R C 1.222 177.509 176.300 -0.022 0.000 1.127 50 R CA 1.275 57.361 56.100 -0.022 0.000 0.989 50 R CB -0.046 30.240 30.300 -0.024 0.000 0.869 50 R HN 0.468 nan 8.270 nan 0.000 0.459 51 L N -3.058 118.136 121.223 -0.049 0.000 3.186 51 L HA 0.591 4.938 4.340 0.011 0.000 0.292 51 L C -0.198 176.595 176.870 -0.127 0.000 1.303 51 L CA -0.835 53.974 54.840 -0.052 0.000 0.940 51 L CB 0.808 42.819 42.059 -0.080 0.000 1.358 51 L HN -0.166 nan 8.230 nan 0.000 0.581 52 A N 1.415 124.180 122.820 -0.091 0.000 2.406 52 A HA 0.567 4.894 4.320 0.011 0.000 0.243 52 A C -0.041 177.603 177.584 0.101 0.000 1.082 52 A CA 0.079 52.057 52.037 -0.099 0.000 0.786 52 A CB 0.177 19.165 19.000 -0.019 0.000 1.029 52 A HN 0.654 nan 8.150 nan 0.000 0.495 53 F N -0.248 119.719 119.950 0.028 0.000 2.753 53 F HA 0.340 4.874 4.527 0.011 0.000 0.379 53 F C -0.448 175.362 175.800 0.016 0.000 1.419 53 F CA -1.888 56.130 58.000 0.029 0.000 1.113 53 F CB -1.644 37.384 39.000 0.046 0.000 2.071 53 F HN 0.719 nan 8.300 nan 0.000 0.563 54 D N 1.084 121.621 120.400 0.228 0.000 2.894 54 D HA -0.231 4.416 4.640 0.011 0.000 0.216 54 D C -1.640 174.632 176.300 -0.047 0.000 1.245 54 D CA 0.661 54.703 54.000 0.069 0.000 0.728 54 D CB -0.746 40.077 40.800 0.038 0.000 0.924 54 D HN 0.357 nan 8.370 nan 0.000 0.395 55 P HA -0.358 nan 4.420 nan 0.000 0.214 55 P C 1.626 178.844 177.300 -0.137 0.000 1.164 55 P CA 1.636 64.654 63.100 -0.137 0.000 0.942 55 P CB 0.017 31.700 31.700 -0.028 0.000 0.791 56 V N 1.062 120.932 119.914 -0.072 0.000 2.261 56 V HA -0.229 3.898 4.120 0.011 0.000 0.246 56 V C 2.869 178.922 176.094 -0.067 0.000 1.047 56 V CA 2.084 64.348 62.300 -0.060 0.000 1.015 56 V CB -1.310 30.494 31.823 -0.033 0.000 0.642 56 V HN 0.038 nan 8.190 nan 0.000 0.446 57 R N 1.316 121.782 120.500 -0.055 0.000 2.154 57 R HA -0.098 4.249 4.340 0.011 0.000 0.248 57 R C 1.104 177.367 176.300 -0.062 0.000 1.155 57 R CA 1.613 57.687 56.100 -0.044 0.000 0.979 57 R CB -0.580 29.706 30.300 -0.023 0.000 0.869 57 R HN 0.733 nan 8.270 nan 0.000 0.452 58 S N -2.812 112.825 115.700 -0.105 0.000 2.625 58 S HA 0.555 5.032 4.470 0.011 0.000 0.271 58 S C 0.592 175.083 174.600 -0.181 0.000 1.161 58 S CA -0.321 57.809 58.200 -0.117 0.000 0.820 58 S CB 1.944 65.088 63.200 -0.092 0.000 1.137 58 S HN 0.338 nan 8.310 nan 0.000 0.470 59 G N 0.729 109.437 108.800 -0.153 0.000 2.672 59 G HA2 -0.141 3.826 3.960 0.011 0.000 0.356 59 G HA3 -0.141 3.826 3.960 0.011 0.000 0.356 59 G C 0.491 175.277 174.900 -0.190 0.000 1.312 59 G CA 2.383 47.380 45.100 -0.171 0.000 0.980 59 G HN 2.221 nan 8.290 nan 0.000 0.540 60 V N -3.824 115.947 119.914 -0.239 0.000 3.087 60 V HA 0.769 4.896 4.120 0.011 0.000 0.311 60 V C 1.652 177.622 176.094 -0.207 0.000 1.333 60 V CA 0.574 62.766 62.300 -0.181 0.000 1.054 60 V CB 1.078 32.836 31.823 -0.108 0.000 1.123 60 V HN 1.012 nan 8.190 nan 0.000 0.473 61 R N -0.458 119.987 120.500 -0.092 0.000 2.133 61 R HA -0.051 4.296 4.340 0.011 0.000 0.245 61 R C 0.005 176.358 176.300 0.088 0.000 1.137 61 R CA 2.462 58.552 56.100 -0.017 0.000 0.947 61 R CB -0.158 30.144 30.300 0.004 0.000 0.865 61 R HN 0.683 nan 8.270 nan 0.000 0.437 62 V N 0.246 120.221 119.914 0.102 0.000 2.808 62 V HA 0.207 4.333 4.120 0.011 0.000 0.308 62 V C -1.358 174.847 176.094 0.185 0.000 1.099 62 V CA -1.068 61.392 62.300 0.266 0.000 0.920 62 V CB 1.882 33.786 31.823 0.136 0.000 1.014 62 V HN 0.112 nan 8.190 nan 0.000 0.425 63 K N 1.919 122.523 120.400 0.340 0.000 2.213 63 K HA 0.568 4.894 4.320 0.011 0.000 0.270 63 K C -0.349 176.184 176.600 -0.111 0.000 1.002 63 K CA 0.059 56.403 56.287 0.094 0.000 0.868 63 K CB 1.549 34.182 32.500 0.222 0.000 1.093 63 K HN 0.698 nan 8.250 nan 0.000 0.454 64 T N 4.738 119.190 114.554 -0.171 0.000 2.749 64 T HA 0.295 4.652 4.350 0.011 0.000 0.295 64 T C -0.884 173.680 174.700 -0.227 0.000 0.936 64 T CA 0.116 62.141 62.100 -0.124 0.000 1.060 64 T CB -0.124 68.709 68.868 -0.058 0.000 0.904 64 T HN 0.387 nan 8.240 nan 0.000 0.500 65 Y N 1.532 121.864 120.300 0.052 0.000 2.567 65 Y HA 0.526 5.083 4.550 0.011 0.000 0.333 65 Y C 0.637 176.575 175.900 0.064 0.000 1.106 65 Y CA -1.169 56.967 58.100 0.060 0.000 1.157 65 Y CB 1.325 39.824 38.460 0.065 0.000 1.277 65 Y HN 0.476 nan 8.280 nan 0.000 0.490 66 E N 1.614 121.970 120.200 0.260 0.000 2.248 66 E HA 0.297 4.654 4.350 0.011 0.000 0.272 66 E C -1.991 174.711 176.600 0.169 0.000 1.008 66 E CA -2.225 54.278 56.400 0.172 0.000 0.856 66 E CB 1.259 31.035 29.700 0.125 0.000 1.120 66 E HN 0.205 nan 8.360 nan 0.000 0.397 67 P HA -0.228 nan 4.420 nan 0.000 0.217 67 P C 0.366 177.702 177.300 0.061 0.000 1.148 67 P CA 1.239 64.403 63.100 0.107 0.000 0.834 67 P CB 0.208 31.969 31.700 0.102 0.000 0.783 68 E N -0.207 120.032 120.200 0.066 0.000 2.110 68 E HA -0.154 4.202 4.350 0.011 0.000 0.193 68 E C 1.985 178.615 176.600 0.049 0.000 0.988 68 E CA 1.503 57.933 56.400 0.049 0.000 0.804 68 E CB -1.333 28.399 29.700 0.054 0.000 0.745 68 E HN 0.212 nan 8.360 nan 0.000 0.458 69 A N 2.376 125.237 122.820 0.068 0.000 1.828 69 A HA -0.058 4.269 4.320 0.011 0.000 0.215 69 A C 1.405 178.963 177.584 -0.043 0.000 1.203 69 A CA 0.679 52.735 52.037 0.032 0.000 0.614 69 A CB -0.507 18.554 19.000 0.102 0.000 0.844 69 A HN 0.114 nan 8.150 nan 0.000 0.445 70 I N -1.978 118.544 120.570 -0.082 0.000 2.938 70 I HA 0.022 4.199 4.170 0.011 0.000 0.285 70 I C 0.242 176.431 176.117 0.120 0.000 1.182 70 I CA -1.203 60.079 61.300 -0.029 0.000 1.388 70 I CB -0.380 37.631 38.000 0.019 0.000 1.390 70 I HN 0.606 nan 8.210 nan 0.000 0.600 71 W N 6.319 127.639 121.300 0.033 0.000 2.311 71 W HA 0.488 5.154 4.660 0.011 0.000 0.310 71 W C -0.711 175.817 176.519 0.016 0.000 1.274 71 W CA -0.360 56.988 57.345 0.006 0.000 1.215 71 W CB 0.469 29.919 29.460 -0.017 0.000 1.227 71 W HN 0.207 nan 8.180 nan 0.000 0.523 72 I N 7.777 127.757 120.570 -0.984 0.000 2.509 72 I HA 0.359 4.536 4.170 0.011 0.000 0.293 72 I C -2.219 172.867 176.117 -1.717 0.000 1.020 72 I CA -2.530 58.044 61.300 -1.210 0.000 1.088 72 I CB 1.444 39.078 38.000 -0.610 0.000 1.267 72 I HN 0.269 nan 8.210 nan 0.000 0.430 73 P HA 0.225 nan 4.420 nan 0.000 0.276 73 P C -0.775 176.134 177.300 -0.651 0.000 1.235 73 P CA -0.259 62.145 63.100 -1.159 0.000 0.772 73 P CB 0.497 31.666 31.700 -0.886 0.000 0.871 74 E N 2.800 122.741 120.200 -0.431 0.000 2.104 74 E HA 0.152 4.509 4.350 0.011 0.000 0.278 74 E C -0.215 176.277 176.600 -0.180 0.000 1.127 74 E CA -0.162 56.081 56.400 -0.263 0.000 0.897 74 E CB 0.207 29.801 29.700 -0.177 0.000 1.043 74 E HN 0.285 nan 8.360 nan 0.000 0.410 75 I N 4.846 125.326 120.570 -0.150 0.000 2.361 75 I HA 0.168 4.345 4.170 0.011 0.000 0.282 75 I C 0.181 176.289 176.117 -0.015 0.000 1.075 75 I CA -0.389 60.858 61.300 -0.088 0.000 1.205 75 I CB 0.263 38.215 38.000 -0.080 0.000 1.406 75 I HN 0.306 nan 8.210 nan 0.000 0.481 76 R N 4.551 125.045 120.500 -0.010 0.000 2.349 76 R HA 0.484 4.830 4.340 0.011 0.000 0.299 76 R C -0.791 175.560 176.300 0.084 0.000 1.027 76 R CA -0.602 55.535 56.100 0.062 0.000 0.958 76 R CB 1.005 31.318 30.300 0.022 0.000 1.047 76 R HN 0.096 nan 8.270 nan 0.000 0.468 77 F N 1.356 121.273 119.950 -0.055 0.000 2.412 77 F HA 0.047 4.581 4.527 0.011 0.000 0.348 77 F C 1.519 177.335 175.800 0.026 0.000 1.102 77 F CA -0.370 57.618 58.000 -0.020 0.000 1.196 77 F CB 1.038 39.994 39.000 -0.073 0.000 1.144 77 F HN 0.273 nan 8.300 nan 0.000 0.541 78 V N 2.629 122.668 119.914 0.209 0.000 2.231 78 V HA -0.246 3.881 4.120 0.011 0.000 0.240 78 V C 0.904 177.107 176.094 0.181 0.000 1.039 78 V CA 1.773 64.168 62.300 0.157 0.000 0.998 78 V CB -0.598 31.302 31.823 0.128 0.000 0.639 78 V HN 0.810 nan 8.190 nan 0.000 0.451 79 N N 0.727 119.595 118.700 0.281 0.000 3.124 79 N HA 0.348 5.094 4.740 0.011 0.000 0.284 79 N C -1.007 174.581 175.510 0.132 0.000 1.209 79 N CA -0.192 52.982 53.050 0.207 0.000 1.149 79 N CB 0.560 39.212 38.487 0.276 0.000 1.434 79 N HN 0.225 nan 8.380 nan 0.000 0.529 80 V N 0.835 120.804 119.914 0.092 0.000 2.735 80 V HA 0.158 4.285 4.120 0.011 0.000 0.310 80 V C 0.991 177.088 176.094 0.006 0.000 1.061 80 V CA -0.831 61.484 62.300 0.026 0.000 0.913 80 V CB 2.001 33.830 31.823 0.009 0.000 1.005 80 V HN 0.477 nan 8.190 nan 0.000 0.428 81 E N 2.323 122.510 120.200 -0.022 0.000 2.012 81 E HA -0.129 4.228 4.350 0.011 0.000 0.197 81 E C 0.067 176.658 176.600 -0.015 0.000 1.007 81 E CA 1.454 57.844 56.400 -0.017 0.000 0.816 81 E CB 0.159 29.842 29.700 -0.028 0.000 0.762 81 E HN 0.762 nan 8.360 nan 0.000 0.451 82 N N -0.906 117.778 118.700 -0.027 0.000 2.619 82 N HA 0.405 5.151 4.740 0.011 0.000 0.294 82 N C -1.111 174.383 175.510 -0.026 0.000 1.279 82 N CA -0.406 52.631 53.050 -0.022 0.000 0.867 82 N CB 1.166 39.640 38.487 -0.022 0.000 1.329 82 N HN 0.071 nan 8.380 nan 0.000 0.557 83 A N 1.060 123.869 122.820 -0.019 0.000 2.532 83 A HA -0.051 4.276 4.320 0.011 0.000 0.269 83 A C 0.027 177.589 177.584 -0.038 0.000 1.079 83 A CA 0.165 52.190 52.037 -0.019 0.000 0.800 83 A CB -0.735 18.258 19.000 -0.011 0.000 1.000 83 A HN 0.604 nan 8.150 nan 0.000 0.522 84 R N 2.946 123.403 120.500 -0.071 0.000 2.474 84 R HA -0.059 4.288 4.340 0.011 0.000 0.290 84 R C -0.556 175.718 176.300 -0.043 0.000 0.918 84 R CA 0.185 56.209 56.100 -0.126 0.000 1.130 84 R CB 0.261 30.394 30.300 -0.278 0.000 0.881 84 R HN 0.617 nan 8.270 nan 0.000 0.416 85 D N 2.580 122.975 120.400 -0.009 0.000 2.518 85 D HA 0.286 4.933 4.640 0.011 0.000 0.230 85 D C -0.979 175.358 176.300 0.062 0.000 1.138 85 D CA -0.187 53.825 54.000 0.020 0.000 0.964 85 D CB 0.679 41.482 40.800 0.004 0.000 1.011 85 D HN 0.630 nan 8.370 nan 0.000 0.517 86 A N 3.033 125.906 122.820 0.087 0.000 2.350 86 A HA 0.565 4.892 4.320 0.011 0.000 0.324 86 A C -0.545 177.102 177.584 0.105 0.000 1.118 86 A CA -0.800 51.319 52.037 0.136 0.000 0.783 86 A CB 1.302 20.430 19.000 0.213 0.000 1.236 86 A HN 0.316 nan 8.150 nan 0.000 0.457 87 D N 0.699 121.159 120.400 0.101 0.000 2.198 87 D HA 0.494 5.141 4.640 0.011 0.000 0.247 87 D C -0.221 176.128 176.300 0.082 0.000 1.010 87 D CA -0.154 53.894 54.000 0.081 0.000 0.880 87 D CB 1.854 42.690 40.800 0.061 0.000 1.209 87 D HN 0.196 nan 8.370 nan 0.000 0.451 88 V N 1.646 121.599 119.914 0.066 0.000 2.686 88 V HA 0.146 4.273 4.120 0.011 0.000 0.295 88 V C 1.105 177.190 176.094 -0.015 0.000 1.057 88 V CA -0.338 61.974 62.300 0.020 0.000 1.012 88 V CB 1.871 33.742 31.823 0.081 0.000 1.006 88 V HN 0.402 nan 8.190 nan 0.000 0.477 89 V N 1.607 121.463 119.914 -0.097 0.000 2.908 89 V HA 0.291 4.417 4.120 0.011 0.000 0.240 89 V C -0.084 175.955 176.094 -0.091 0.000 1.117 89 V CA 0.890 63.138 62.300 -0.088 0.000 1.133 89 V CB 0.735 32.474 31.823 -0.141 0.000 0.857 89 V HN 0.992 nan 8.190 nan 0.000 0.478 90 D N -1.117 119.205 120.400 -0.129 0.000 2.836 90 D HA 0.395 5.042 4.640 0.011 0.000 0.215 90 D C -1.446 174.828 176.300 -0.042 0.000 1.255 90 D CA -0.195 53.759 54.000 -0.077 0.000 0.822 90 D CB 1.581 42.319 40.800 -0.102 0.000 1.656 90 D HN 0.106 nan 8.370 nan 0.000 0.511 91 I N 1.753 122.349 120.570 0.043 0.000 2.447 91 I HA 0.405 4.582 4.170 0.011 0.000 0.287 91 I C -0.434 175.731 176.117 0.080 0.000 1.023 91 I CA -0.645 60.722 61.300 0.112 0.000 1.083 91 I CB 2.046 40.175 38.000 0.215 0.000 1.245 91 I HN 0.115 nan 8.210 nan 0.000 0.434 92 S N 4.971 120.693 115.700 0.037 0.000 2.664 92 S HA 0.316 4.792 4.470 0.011 0.000 0.262 92 S C -0.284 174.306 174.600 -0.017 0.000 1.229 92 S CA -0.431 57.779 58.200 0.018 0.000 1.151 92 S CB 1.408 64.605 63.200 -0.005 0.000 1.054 92 S HN 0.299 nan 8.310 nan 0.000 0.483 93 V N 3.411 123.333 119.914 0.015 0.000 2.470 93 V HA 0.236 4.363 4.120 0.011 0.000 0.276 93 V C 0.910 176.885 176.094 -0.198 0.000 1.040 93 V CA 0.041 62.274 62.300 -0.111 0.000 1.008 93 V CB 1.341 33.138 31.823 -0.043 0.000 0.990 93 V HN 0.798 nan 8.190 nan 0.000 0.477 94 S N 6.551 122.120 115.700 -0.219 0.000 2.614 94 S HA 0.275 4.751 4.470 0.011 0.000 0.265 94 S C -1.253 173.122 174.600 -0.374 0.000 1.303 94 S CA -1.058 57.047 58.200 -0.158 0.000 1.000 94 S CB 1.163 64.310 63.200 -0.089 0.000 0.935 94 S HN 0.583 nan 8.310 nan 0.000 0.551 95 P HA -0.169 nan 4.420 nan 0.000 0.214 95 P C 0.769 178.001 177.300 -0.113 0.000 1.169 95 P CA 1.575 64.711 63.100 0.061 0.000 0.908 95 P CB -0.211 31.653 31.700 0.274 0.000 0.791 96 D N -1.673 118.689 120.400 -0.062 0.000 2.403 96 D HA -0.032 4.615 4.640 0.011 0.000 0.227 96 D C 1.255 177.495 176.300 -0.101 0.000 0.995 96 D CA 1.162 55.130 54.000 -0.053 0.000 0.928 96 D CB -1.105 39.678 40.800 -0.028 0.000 0.887 96 D HN 0.374 nan 8.370 nan 0.000 0.529 97 G N -0.813 107.871 108.800 -0.194 0.000 2.144 97 G HA2 -0.234 3.732 3.960 0.011 0.000 0.218 97 G HA3 -0.234 3.732 3.960 0.011 0.000 0.218 97 G C 0.217 174.979 174.900 -0.231 0.000 0.988 97 G CA 0.110 45.085 45.100 -0.209 0.000 0.659 97 G HN 0.434 nan 8.290 nan 0.000 0.522 98 T N 1.422 115.838 114.554 -0.229 0.000 2.737 98 T HA 0.485 4.842 4.350 0.011 0.000 0.296 98 T C 0.680 175.171 174.700 -0.349 0.000 0.922 98 T CA -0.015 61.937 62.100 -0.247 0.000 1.079 98 T CB 1.353 70.135 68.868 -0.143 0.000 0.892 98 T HN 0.446 nan 8.240 nan 0.000 0.514 99 V N 5.435 124.986 119.914 -0.604 0.000 2.509 99 V HA 0.368 4.495 4.120 0.011 0.000 0.284 99 V C 0.163 175.969 176.094 -0.480 0.000 1.047 99 V CA -0.758 61.119 62.300 -0.705 0.000 0.952 99 V CB 1.550 32.525 31.823 -1.414 0.000 0.988 99 V HN 0.668 nan 8.190 nan 0.000 0.469 100 Q N 3.511 123.170 119.800 -0.236 0.000 2.413 100 Q HA 0.362 4.709 4.340 0.011 0.000 0.258 100 Q C -1.449 174.571 176.000 0.033 0.000 1.037 100 Q CA -0.383 55.374 55.803 -0.076 0.000 0.764 100 Q CB 2.104 30.807 28.738 -0.058 0.000 1.217 100 Q HN 0.794 nan 8.270 nan 0.000 0.490 101 Y N 3.006 123.296 120.300 -0.017 0.000 2.360 101 Y HA 0.629 5.185 4.550 0.011 0.000 0.337 101 Y C -1.561 174.357 175.900 0.030 0.000 1.039 101 Y CA -1.085 57.047 58.100 0.054 0.000 1.109 101 Y CB 1.111 39.691 38.460 0.200 0.000 1.201 101 Y HN 0.546 nan 8.280 nan 0.000 0.458 102 L N 6.400 127.201 121.223 -0.704 0.000 2.505 102 L HA 0.468 4.815 4.340 0.011 0.000 0.266 102 L C -1.501 174.961 176.870 -0.679 0.000 0.954 102 L CA -0.199 54.274 54.840 -0.612 0.000 0.852 102 L CB 1.847 43.629 42.059 -0.461 0.000 1.282 102 L HN 0.835 nan 8.230 nan 0.000 0.403 103 E N 3.518 123.466 120.200 -0.421 0.000 2.423 103 E HA 0.602 4.958 4.350 0.011 0.000 0.269 103 E C -1.048 175.689 176.600 0.228 0.000 0.948 103 E CA -1.157 55.175 56.400 -0.114 0.000 0.802 103 E CB 1.842 31.540 29.700 -0.004 0.000 1.339 103 E HN 0.413 nan 8.360 nan 0.000 0.445 104 R N 1.767 122.439 120.500 0.286 0.000 2.639 104 R HA 0.197 4.543 4.340 0.011 0.000 0.273 104 R C -1.308 175.083 176.300 0.152 0.000 1.732 104 R CA -0.479 55.817 56.100 0.327 0.000 1.586 104 R CB 0.107 30.600 30.300 0.321 0.000 1.263 104 R HN 0.564 nan 8.270 nan 0.000 0.615 105 F N 0.690 120.678 119.950 0.062 0.000 2.378 105 F HA 0.574 5.108 4.527 0.011 0.000 0.319 105 F C -0.087 175.669 175.800 -0.074 0.000 1.155 105 F CA -0.858 57.121 58.000 -0.035 0.000 1.157 105 F CB 0.982 39.910 39.000 -0.120 0.000 1.252 105 F HN 0.156 nan 8.300 nan 0.000 0.550 106 S N 1.008 116.653 115.700 -0.093 0.000 2.721 106 S HA 0.834 5.311 4.470 0.011 0.000 0.264 106 S C -0.990 173.575 174.600 -0.060 0.000 1.161 106 S CA -0.263 57.844 58.200 -0.156 0.000 1.113 106 S CB 0.622 63.779 63.200 -0.071 0.000 1.079 106 S HN 1.384 nan 8.310 nan 0.000 0.479 107 A N 3.126 125.890 122.820 -0.093 0.000 2.515 107 A HA 0.852 5.179 4.320 0.011 0.000 0.298 107 A C -0.293 177.152 177.584 -0.231 0.000 1.059 107 A CA -1.242 50.718 52.037 -0.129 0.000 0.698 107 A CB 1.315 20.211 19.000 -0.172 0.000 1.289 107 A HN 0.991 nan 8.150 nan 0.000 0.404 108 R N 1.447 121.815 120.500 -0.219 0.000 2.234 108 R HA 0.579 4.925 4.340 0.011 0.000 0.324 108 R C -1.000 175.112 176.300 -0.315 0.000 1.054 108 R CA -0.395 55.520 56.100 -0.309 0.000 0.912 108 R CB 0.511 30.686 30.300 -0.209 0.000 1.030 108 R HN 0.278 nan 8.270 nan 0.000 0.455 109 V N 4.538 124.128 119.914 -0.540 0.000 2.785 109 V HA 0.184 4.310 4.120 0.011 0.000 0.300 109 V C 0.431 176.401 176.094 -0.207 0.000 1.062 109 V CA -0.880 61.180 62.300 -0.401 0.000 1.029 109 V CB 1.431 32.874 31.823 -0.632 0.000 1.024 109 V HN 0.744 nan 8.190 nan 0.000 0.477 110 L N 3.325 124.532 121.223 -0.026 0.000 2.603 110 L HA 0.380 4.727 4.340 0.011 0.000 0.242 110 L C 0.492 177.439 176.870 0.128 0.000 1.169 110 L CA 0.257 55.129 54.840 0.054 0.000 1.029 110 L CB 0.695 42.788 42.059 0.057 0.000 1.361 110 L HN 0.770 nan 8.230 nan 0.000 0.439 111 S N 3.196 119.011 115.700 0.191 0.000 2.537 111 S HA 0.545 5.022 4.470 0.011 0.000 0.275 111 S C -2.314 172.367 174.600 0.134 0.000 1.272 111 S CA -1.295 57.024 58.200 0.199 0.000 1.050 111 S CB 0.878 64.213 63.200 0.224 0.000 0.961 111 S HN 0.298 nan 8.310 nan 0.000 0.496 112 P HA 0.401 nan 4.420 nan 0.000 0.276 112 P C -1.270 176.026 177.300 -0.006 0.000 1.244 112 P CA -0.509 62.641 63.100 0.083 0.000 0.801 112 P CB 0.565 32.323 31.700 0.097 0.000 1.006 113 L N 0.326 121.507 121.223 -0.071 0.000 2.371 113 L HA 0.511 4.858 4.340 0.011 0.000 0.262 113 L C -0.132 176.538 176.870 -0.334 0.000 1.006 113 L CA -0.679 53.988 54.840 -0.287 0.000 0.818 113 L CB 1.825 43.575 42.059 -0.515 0.000 1.354 113 L HN 0.204 nan 8.230 nan 0.000 0.415 114 D N 0.321 120.520 120.400 -0.334 0.000 2.473 114 D HA 0.347 4.994 4.640 0.011 0.000 0.226 114 D C -0.253 175.951 176.300 -0.161 0.000 1.089 114 D CA -0.219 53.654 54.000 -0.212 0.000 0.883 114 D CB 0.469 41.149 40.800 -0.201 0.000 1.029 114 D HN 0.317 nan 8.370 nan 0.000 0.517 115 F N 1.934 122.062 119.950 0.298 0.000 2.697 115 F HA 0.234 4.768 4.527 0.012 0.000 0.297 115 F C 2.185 178.191 175.800 0.344 0.000 1.203 115 F CA -0.263 57.953 58.000 0.359 0.000 1.421 115 F CB 0.037 39.280 39.000 0.405 0.000 1.033 115 F HN 0.305 nan 8.300 nan 0.000 0.512 116 R N 0.442 121.085 120.500 0.239 0.000 2.237 116 R HA 0.043 4.390 4.340 0.011 0.000 0.219 116 R C 1.266 177.489 176.300 -0.127 0.000 1.080 116 R CA 0.846 56.956 56.100 0.017 0.000 0.995 116 R CB 0.104 30.239 30.300 -0.276 0.000 0.875 116 R HN 0.231 nan 8.270 nan 0.000 0.462 117 R N -0.981 119.516 120.500 -0.004 0.000 2.652 117 R HA 0.033 4.380 4.340 0.011 0.000 0.372 117 R C 0.162 176.657 176.300 0.325 0.000 1.104 117 R CA -0.263 55.862 56.100 0.041 0.000 1.072 117 R CB 0.155 30.249 30.300 -0.344 0.000 1.367 117 R HN 0.137 nan 8.270 nan 0.000 0.577 118 Y N 3.640 124.127 120.300 0.311 0.000 1.807 118 Y HA -0.373 4.184 4.550 0.011 0.000 0.160 118 Y C -1.044 174.945 175.900 0.148 0.000 1.054 118 Y CA 2.851 61.143 58.100 0.319 0.000 0.792 118 Y CB -1.325 37.334 38.460 0.331 0.000 0.659 118 Y HN 0.068 nan 8.280 nan 0.000 0.624 119 P HA -0.070 nan 4.420 nan 0.000 0.226 119 P C -0.189 176.507 177.300 -1.006 0.000 1.153 119 P CA 1.584 64.142 63.100 -0.903 0.000 0.777 119 P CB -0.240 31.109 31.700 -0.585 0.000 0.794 120 F N 1.345 121.222 119.950 -0.121 0.000 2.438 120 F HA 0.280 4.813 4.527 0.011 0.000 0.315 120 F C 0.314 176.011 175.800 -0.172 0.000 1.258 120 F CA -1.124 56.790 58.000 -0.143 0.000 1.180 120 F CB 0.150 39.129 39.000 -0.034 0.000 1.412 120 F HN -0.139 nan 8.300 nan 0.000 0.544 121 D N -0.643 119.701 120.400 -0.093 0.000 2.575 121 D HA 0.430 5.077 4.640 0.011 0.000 0.236 121 D C -0.851 175.439 176.300 -0.018 0.000 1.075 121 D CA -0.663 53.289 54.000 -0.080 0.000 0.860 121 D CB 2.134 42.907 40.800 -0.045 0.000 1.475 121 D HN -0.025 nan 8.370 nan 0.000 0.474 122 S N 0.766 116.455 115.700 -0.017 0.000 2.501 122 S HA 0.443 4.920 4.470 0.011 0.000 0.301 122 S C -0.725 173.881 174.600 0.010 0.000 1.096 122 S CA -0.673 57.552 58.200 0.043 0.000 1.063 122 S CB 1.283 64.481 63.200 -0.004 0.000 1.042 122 S HN 0.340 nan 8.310 nan 0.000 0.494 123 Q N 1.237 121.049 119.800 0.020 0.000 2.351 123 Q HA 0.512 4.859 4.340 0.011 0.000 0.273 123 Q C -0.448 175.440 176.000 -0.188 0.000 1.077 123 Q CA -0.564 55.164 55.803 -0.126 0.000 0.843 123 Q CB 1.908 30.488 28.738 -0.263 0.000 1.367 123 Q HN 0.690 nan 8.270 nan 0.000 0.449 124 T N 0.411 114.828 114.554 -0.228 0.000 3.009 124 T HA 0.578 4.935 4.350 0.011 0.000 0.346 124 T C -0.451 173.965 174.700 -0.473 0.000 1.092 124 T CA -0.496 61.430 62.100 -0.290 0.000 1.080 124 T CB -0.327 68.425 68.868 -0.193 0.000 1.037 124 T HN 0.367 nan 8.240 nan 0.000 0.487 125 L N 4.255 125.171 121.223 -0.512 0.000 2.456 125 L HA 0.595 4.942 4.340 0.011 0.000 0.257 125 L C 0.548 177.084 176.870 -0.557 0.000 1.162 125 L CA -1.094 53.450 54.840 -0.493 0.000 0.808 125 L CB 0.688 42.327 42.059 -0.701 0.000 1.136 125 L HN 0.598 nan 8.230 nan 0.000 0.466 126 H N 1.989 121.052 119.070 -0.012 0.000 2.679 126 H HA 0.562 5.125 4.556 0.011 0.000 0.360 126 H C -0.817 174.405 175.328 -0.178 0.000 1.105 126 H CA -0.481 55.467 56.048 -0.167 0.000 1.196 126 H CB 2.491 31.985 29.762 -0.447 0.000 1.636 126 H HN 0.369 nan 8.280 nan 0.000 0.531 127 I N 1.830 122.389 120.570 -0.018 0.000 2.646 127 I HA 0.136 4.313 4.170 0.011 0.000 0.299 127 I C -0.268 175.797 176.117 -0.087 0.000 1.036 127 I CA -0.544 60.796 61.300 0.067 0.000 1.074 127 I CB 1.802 40.012 38.000 0.349 0.000 1.258 127 I HN 0.473 nan 8.210 nan 0.000 0.430 128 Y N 3.114 123.459 120.300 0.074 0.000 2.972 128 Y HA 0.347 4.904 4.550 0.011 0.000 0.229 128 Y C 0.063 175.869 175.900 -0.157 0.000 0.980 128 Y CA -0.160 57.938 58.100 -0.004 0.000 1.475 128 Y CB 0.119 38.601 38.460 0.036 0.000 1.459 128 Y HN 0.243 nan 8.280 nan 0.000 0.460 129 L N 1.165 122.260 121.223 -0.214 0.000 3.386 129 L HA -0.195 4.152 4.340 0.011 0.000 0.686 129 L C -0.276 176.557 176.870 -0.062 0.000 1.220 129 L CA 0.044 54.731 54.840 -0.255 0.000 1.165 129 L CB -2.427 39.470 42.059 -0.270 0.000 1.730 129 L HN 0.224 nan 8.230 nan 0.000 0.889 130 I N -2.125 118.424 120.570 -0.035 0.000 3.269 130 I HA 0.704 4.881 4.170 0.011 0.000 0.287 130 I C 0.647 176.749 176.117 -0.025 0.000 1.152 130 I CA -0.771 60.523 61.300 -0.009 0.000 1.263 130 I CB 1.294 39.276 38.000 -0.029 0.000 1.439 130 I HN 0.102 nan 8.210 nan 0.000 0.637 131 V N 2.139 122.048 119.914 -0.009 0.000 2.781 131 V HA 0.345 4.472 4.120 0.011 0.000 0.289 131 V C -0.694 175.396 176.094 -0.006 0.000 1.275 131 V CA -0.479 61.806 62.300 -0.025 0.000 0.936 131 V CB 1.697 33.497 31.823 -0.038 0.000 1.074 131 V HN 0.879 nan 8.190 nan 0.000 0.444 132 R N 3.704 124.195 120.500 -0.015 0.000 2.459 132 R HA 0.711 5.058 4.340 0.011 0.000 0.281 132 R C 0.096 176.401 176.300 0.008 0.000 1.050 132 R CA -0.095 56.003 56.100 -0.003 0.000 1.055 132 R CB 1.435 31.726 30.300 -0.014 0.000 1.045 132 R HN 0.837 nan 8.270 nan 0.000 0.495 133 S N 1.177 116.884 115.700 0.012 0.000 2.693 133 S HA 0.296 4.773 4.470 0.011 0.000 0.276 133 S C 0.534 175.140 174.600 0.010 0.000 1.192 133 S CA -1.030 57.178 58.200 0.013 0.000 0.994 133 S CB 1.897 65.100 63.200 0.006 0.000 1.012 133 S HN 0.475 nan 8.310 nan 0.000 0.550 134 V N 0.227 120.143 119.914 0.004 0.000 3.444 134 V HA 0.191 4.318 4.120 0.011 0.000 0.210 134 V C 0.664 176.747 176.094 -0.019 0.000 1.217 134 V CA 0.601 62.900 62.300 -0.000 0.000 1.302 134 V CB -0.452 31.383 31.823 0.019 0.000 1.341 134 V HN 0.972 nan 8.190 nan 0.000 0.522 135 D N -1.549 118.828 120.400 -0.039 0.000 2.497 135 D HA 0.114 4.761 4.640 0.011 0.000 0.256 135 D C 0.245 176.509 176.300 -0.061 0.000 1.273 135 D CA 0.308 54.280 54.000 -0.046 0.000 0.812 135 D CB 0.304 41.073 40.800 -0.052 0.000 1.190 135 D HN 0.380 nan 8.370 nan 0.000 0.524 136 T N 0.396 114.905 114.554 -0.076 0.000 2.918 136 T HA 0.526 4.883 4.350 0.011 0.000 0.286 136 T C -0.191 174.480 174.700 -0.047 0.000 1.026 136 T CA -0.894 61.161 62.100 -0.075 0.000 1.031 136 T CB 1.847 70.644 68.868 -0.118 0.000 1.046 136 T HN -0.103 nan 8.240 nan 0.000 0.479 137 R N 1.926 122.406 120.500 -0.034 0.000 2.490 137 R HA 0.408 4.755 4.340 0.011 0.000 0.278 137 R C -0.531 175.763 176.300 -0.011 0.000 1.069 137 R CA -0.508 55.582 56.100 -0.018 0.000 1.080 137 R CB 0.112 30.403 30.300 -0.015 0.000 1.030 137 R HN 0.605 nan 8.270 nan 0.000 0.491 138 N N 1.123 119.824 118.700 0.003 0.000 2.399 138 N HA 0.405 5.151 4.740 0.011 0.000 0.280 138 N C -0.693 174.824 175.510 0.011 0.000 1.008 138 N CA -0.310 52.748 53.050 0.012 0.000 0.894 138 N CB 1.710 40.210 38.487 0.022 0.000 1.273 138 N HN 0.337 nan 8.380 nan 0.000 0.486 139 I N 2.290 122.868 120.570 0.013 0.000 2.412 139 I HA 0.408 4.585 4.170 0.011 0.000 0.296 139 I C 0.127 176.258 176.117 0.023 0.000 0.987 139 I CA -1.118 60.188 61.300 0.010 0.000 1.180 139 I CB 1.369 39.371 38.000 0.002 0.000 1.340 139 I HN 0.191 nan 8.210 nan 0.000 0.455 140 V N 4.971 124.897 119.914 0.020 0.000 2.973 140 V HA 0.715 4.841 4.120 0.011 0.000 0.314 140 V C -0.284 175.829 176.094 0.031 0.000 1.066 140 V CA -0.744 61.577 62.300 0.034 0.000 1.021 140 V CB 2.041 33.883 31.823 0.032 0.000 1.076 140 V HN 0.666 nan 8.190 nan 0.000 0.462 141 L N 0.235 121.488 121.223 0.050 0.000 2.866 141 L HA 0.698 5.045 4.340 0.011 0.000 0.262 141 L C -0.527 176.379 176.870 0.060 0.000 0.986 141 L CA -0.552 54.307 54.840 0.033 0.000 0.925 141 L CB 1.950 44.024 42.059 0.024 0.000 1.484 141 L HN 1.035 nan 8.230 nan 0.000 0.414 142 A N 1.825 124.663 122.820 0.031 0.000 2.331 142 A HA 0.656 4.983 4.320 0.011 0.000 0.283 142 A C -0.802 176.826 177.584 0.073 0.000 1.142 142 A CA -0.307 51.771 52.037 0.067 0.000 0.812 142 A CB 1.055 20.045 19.000 -0.016 0.000 1.074 142 A HN 0.338 nan 8.150 nan 0.000 0.497 143 V N 3.626 123.606 119.914 0.110 0.000 2.311 143 V HA 0.143 4.270 4.120 0.011 0.000 0.275 143 V C -0.101 176.054 176.094 0.101 0.000 1.022 143 V CA -0.407 61.948 62.300 0.092 0.000 0.830 143 V CB 1.052 32.931 31.823 0.093 0.000 1.012 143 V HN 0.948 nan 8.190 nan 0.000 0.452 144 D N 4.493 124.938 120.400 0.074 0.000 2.371 144 D HA -0.013 4.634 4.640 0.011 0.000 0.234 144 D C 1.370 177.725 176.300 0.091 0.000 1.049 144 D CA 0.588 54.632 54.000 0.074 0.000 0.907 144 D CB 0.509 41.334 40.800 0.041 0.000 0.891 144 D HN 0.493 nan 8.370 nan 0.000 0.531 145 L N -0.331 120.949 121.223 0.095 0.000 2.515 145 L HA 0.120 4.467 4.340 0.011 0.000 0.223 145 L C 1.411 178.357 176.870 0.127 0.000 1.079 145 L CA 0.400 55.298 54.840 0.096 0.000 0.857 145 L CB 0.348 42.447 42.059 0.067 0.000 1.050 145 L HN -0.242 nan 8.230 nan 0.000 0.476 146 E N -0.210 120.076 120.200 0.144 0.000 2.476 146 E HA 0.007 4.364 4.350 0.011 0.000 0.196 146 E C 1.483 178.244 176.600 0.267 0.000 1.029 146 E CA 0.015 56.528 56.400 0.188 0.000 0.896 146 E CB 0.387 30.172 29.700 0.142 0.000 1.012 146 E HN 0.039 nan 8.360 nan 0.000 0.475 147 K N 0.873 121.415 120.400 0.236 0.000 2.358 147 K HA 0.037 4.364 4.320 0.011 0.000 0.200 147 K C 0.797 177.518 176.600 0.202 0.000 1.030 147 K CA 0.411 56.843 56.287 0.243 0.000 1.097 147 K CB 0.686 33.300 32.500 0.190 0.000 0.862 147 K HN 0.135 nan 8.250 nan 0.000 0.534 148 V N -0.102 119.950 119.914 0.232 0.000 3.515 148 V HA 0.248 4.375 4.120 0.011 0.000 0.298 148 V C 0.745 176.989 176.094 0.250 0.000 1.206 148 V CA 0.000 62.427 62.300 0.212 0.000 1.253 148 V CB -1.260 30.688 31.823 0.209 0.000 1.035 148 V HN 0.164 nan 8.190 nan 0.000 0.428 149 G N 1.446 110.422 108.800 0.293 0.000 2.367 149 G HA2 0.377 4.344 3.960 0.011 0.000 0.282 149 G HA3 0.377 4.344 3.960 0.011 0.000 0.282 149 G C -0.134 174.702 174.900 -0.107 0.000 1.140 149 G CA -0.098 45.035 45.100 0.056 0.000 1.088 149 G HN 0.735 nan 8.290 nan 0.000 0.431 150 K N 2.488 122.476 120.400 -0.686 0.000 2.581 150 K HA -0.024 4.302 4.320 0.011 0.000 0.298 150 K C -0.871 175.471 176.600 -0.431 0.000 1.171 150 K CA -0.645 55.399 56.287 -0.405 0.000 1.106 150 K CB 0.327 32.778 32.500 -0.082 0.000 1.413 150 K HN 0.571 nan 8.250 nan 0.000 0.436 151 N N 1.058 119.548 118.700 -0.351 0.000 2.322 151 N HA 0.109 4.856 4.740 0.011 0.000 0.270 151 N C -0.277 175.205 175.510 -0.047 0.000 1.286 151 N CA -0.382 52.611 53.050 -0.094 0.000 0.948 151 N CB 0.525 39.007 38.487 -0.008 0.000 1.164 151 N HN 0.429 nan 8.380 nan 0.000 0.551 152 D N 0.038 120.436 120.400 -0.003 0.000 2.434 152 D HA 0.109 4.756 4.640 0.011 0.000 0.232 152 D C -0.575 175.699 176.300 -0.044 0.000 1.166 152 D CA 0.439 54.429 54.000 -0.016 0.000 0.830 152 D CB 0.115 40.915 40.800 0.001 0.000 0.960 152 D HN 0.366 nan 8.370 nan 0.000 0.497 153 D N -0.709 119.658 120.400 -0.055 0.000 2.510 153 D HA 0.008 4.655 4.640 0.011 0.000 0.234 153 D C 0.520 176.776 176.300 -0.073 0.000 1.178 153 D CA -0.001 53.948 54.000 -0.084 0.000 0.816 153 D CB 1.272 42.032 40.800 -0.066 0.000 1.143 153 D HN 0.003 nan 8.370 nan 0.000 0.526 154 V N 0.772 120.654 119.914 -0.053 0.000 2.678 154 V HA -0.064 4.063 4.120 0.011 0.000 0.304 154 V C 1.263 177.398 176.094 0.068 0.000 1.086 154 V CA 0.291 62.582 62.300 -0.015 0.000 1.246 154 V CB -0.102 31.680 31.823 -0.068 0.000 0.861 154 V HN 0.005 nan 8.190 nan 0.000 0.491 155 F N 3.593 123.536 119.950 -0.011 0.000 2.324 155 F HA 0.361 4.894 4.527 0.011 0.000 0.260 155 F C 1.133 176.956 175.800 0.038 0.000 1.073 155 F CA -0.144 57.868 58.000 0.020 0.000 1.073 155 F CB 0.297 39.322 39.000 0.042 0.000 1.114 155 F HN 0.545 nan 8.300 nan 0.000 0.588 156 L N 2.809 124.208 121.223 0.293 0.000 3.639 156 L HA -0.175 4.172 4.340 0.011 0.000 0.648 156 L C -0.361 176.611 176.870 0.170 0.000 1.130 156 L CA 0.531 55.434 54.840 0.106 0.000 1.057 156 L CB -2.097 39.974 42.059 0.019 0.000 1.428 156 L HN 0.450 nan 8.230 nan 0.000 0.829 157 T N 0.894 115.401 114.554 -0.079 0.000 2.905 157 T HA 0.422 4.779 4.350 0.011 0.000 0.299 157 T C 1.535 176.356 174.700 0.202 0.000 1.024 157 T CA 0.281 62.351 62.100 -0.049 0.000 1.151 157 T CB 0.785 69.497 68.868 -0.260 0.000 0.987 157 T HN 1.968 nan 8.240 nan 0.000 0.535 158 G N 1.578 110.471 108.800 0.155 0.000 2.162 158 G HA2 -0.216 3.751 3.960 0.011 0.000 0.260 158 G HA3 -0.216 3.751 3.960 0.011 0.000 0.260 158 G C -0.329 174.466 174.900 -0.175 0.000 0.976 158 G CA -0.185 44.922 45.100 0.013 0.000 0.655 158 G HN 0.767 nan 8.290 nan 0.000 0.533 159 W N 0.562 121.858 121.300 -0.007 0.000 2.883 159 W HA 0.592 5.258 4.660 0.012 0.000 0.335 159 W C -0.495 176.009 176.519 -0.026 0.000 1.083 159 W CA -1.035 56.286 57.345 -0.039 0.000 1.233 159 W CB 1.182 30.603 29.460 -0.064 0.000 1.412 159 W HN -0.065 nan 8.180 nan 0.000 0.490 160 D N 2.906 123.407 120.400 0.169 0.000 2.304 160 D HA 0.303 4.950 4.640 0.011 0.000 0.250 160 D C -0.160 176.210 176.300 0.117 0.000 1.107 160 D CA 0.057 54.117 54.000 0.100 0.000 0.885 160 D CB 1.362 42.183 40.800 0.035 0.000 1.192 160 D HN 0.187 nan 8.370 nan 0.000 0.436 161 I N 2.018 122.629 120.570 0.068 0.000 2.336 161 I HA 0.078 4.255 4.170 0.011 0.000 0.292 161 I C 1.234 177.360 176.117 0.016 0.000 0.991 161 I CA -0.384 60.931 61.300 0.025 0.000 1.227 161 I CB 1.564 39.561 38.000 -0.005 0.000 1.366 161 I HN 0.213 nan 8.210 nan 0.000 0.466 162 E N 2.932 123.138 120.200 0.010 0.000 2.127 162 E HA 0.056 4.412 4.350 0.011 0.000 0.191 162 E C -0.348 176.263 176.600 0.018 0.000 0.964 162 E CA 0.610 57.017 56.400 0.013 0.000 0.832 162 E CB 0.440 30.145 29.700 0.009 0.000 0.790 162 E HN 0.719 nan 8.360 nan 0.000 0.465 163 S N -1.063 114.654 115.700 0.029 0.000 2.596 163 S HA 0.249 4.726 4.470 0.011 0.000 0.305 163 S C -1.210 173.471 174.600 0.135 0.000 1.086 163 S CA -0.867 57.369 58.200 0.059 0.000 0.909 163 S CB -0.483 62.736 63.200 0.031 0.000 1.106 163 S HN 0.150 nan 8.310 nan 0.000 0.450 164 F N 3.813 123.748 119.950 -0.026 0.000 2.391 164 F HA 0.636 5.169 4.527 0.011 0.000 0.359 164 F C 0.531 176.352 175.800 0.034 0.000 1.122 164 F CA 0.132 58.131 58.000 -0.001 0.000 1.120 164 F CB 0.943 39.941 39.000 -0.003 0.000 1.142 164 F HN 0.961 nan 8.300 nan 0.000 0.483 165 T N 2.506 116.920 114.554 -0.233 0.000 2.716 165 T HA 0.921 5.278 4.350 0.011 0.000 0.286 165 T C -0.963 173.518 174.700 -0.366 0.000 1.052 165 T CA -0.999 60.951 62.100 -0.250 0.000 1.024 165 T CB 1.705 70.508 68.868 -0.108 0.000 1.349 165 T HN 0.759 nan 8.240 nan 0.000 0.525 166 A N 0.100 122.737 122.820 -0.305 0.000 2.604 166 A HA 0.658 4.985 4.320 0.011 0.000 0.295 166 A C -1.038 176.374 177.584 -0.286 0.000 1.067 166 A CA -0.814 50.972 52.037 -0.418 0.000 0.683 166 A CB 1.475 19.931 19.000 -0.908 0.000 1.281 166 A HN 0.908 nan 8.150 nan 0.000 0.407 167 V N 3.653 123.417 119.914 -0.250 0.000 2.370 167 V HA 0.145 4.272 4.120 0.011 0.000 0.257 167 V C 1.843 177.842 176.094 -0.157 0.000 1.064 167 V CA 0.474 62.684 62.300 -0.149 0.000 0.975 167 V CB 0.053 31.824 31.823 -0.086 0.000 1.067 167 V HN 1.138 nan 8.190 nan 0.000 0.485 168 V N 2.891 122.729 119.914 -0.127 0.000 2.250 168 V HA -0.168 3.959 4.120 0.011 0.000 0.250 168 V C 1.177 177.222 176.094 -0.082 0.000 1.060 168 V CA 1.246 63.486 62.300 -0.101 0.000 1.030 168 V CB -0.645 31.136 31.823 -0.070 0.000 0.643 168 V HN 0.692 nan 8.190 nan 0.000 0.445 169 K N 2.965 123.321 120.400 -0.074 0.000 2.338 169 K HA 0.350 4.677 4.320 0.011 0.000 0.290 169 K C -2.226 174.325 176.600 -0.081 0.000 1.069 169 K CA -1.419 54.826 56.287 -0.069 0.000 0.941 169 K CB 0.631 33.092 32.500 -0.066 0.000 1.023 169 K HN 0.483 nan 8.250 nan 0.000 0.477 170 P HA 0.135 nan 4.420 nan 0.000 0.274 170 P C -0.993 176.226 177.300 -0.135 0.000 1.246 170 P CA -0.583 62.466 63.100 -0.085 0.000 0.795 170 P CB 0.793 32.459 31.700 -0.057 0.000 1.006 171 A N 1.742 124.446 122.820 -0.193 0.000 2.271 171 A HA 0.455 4.782 4.320 0.011 0.000 0.317 171 A C -0.431 176.874 177.584 -0.466 0.000 1.245 171 A CA -0.554 51.262 52.037 -0.368 0.000 0.857 171 A CB -0.351 18.353 19.000 -0.493 0.000 1.175 171 A HN 0.470 nan 8.150 nan 0.000 0.512 172 N N 1.848 120.311 118.700 -0.394 0.000 2.437 172 N HA 0.577 5.324 4.740 0.011 0.000 0.259 172 N C -0.903 174.416 175.510 -0.318 0.000 0.983 172 N CA 0.010 52.899 53.050 -0.268 0.000 0.937 172 N CB 0.536 38.950 38.487 -0.121 0.000 1.122 172 N HN 0.519 nan 8.380 nan 0.000 0.499 173 F N 0.590 120.509 119.950 -0.051 0.000 2.375 173 F HA 0.673 5.207 4.527 0.011 0.000 0.317 173 F C 0.928 176.705 175.800 -0.039 0.000 1.124 173 F CA -1.101 56.870 58.000 -0.049 0.000 1.050 173 F CB 0.783 39.749 39.000 -0.057 0.000 1.314 173 F HN 0.296 nan 8.300 nan 0.000 0.511 174 A N 1.877 124.814 122.820 0.195 0.000 2.323 174 A HA 0.647 4.974 4.320 0.011 0.000 0.305 174 A C -1.711 175.923 177.584 0.084 0.000 1.275 174 A CA -0.439 51.658 52.037 0.100 0.000 0.804 174 A CB 0.517 19.548 19.000 0.052 0.000 1.152 174 A HN 0.577 nan 8.150 nan 0.000 0.487 175 L N 2.277 123.530 121.223 0.049 0.000 2.318 175 L HA 0.490 4.837 4.340 0.011 0.000 0.277 175 L C -0.000 176.859 176.870 -0.017 0.000 1.008 175 L CA 0.229 55.062 54.840 -0.012 0.000 0.846 175 L CB 0.059 42.070 42.059 -0.081 0.000 1.220 175 L HN 0.896 nan 8.230 nan 0.000 0.423 176 E N 3.094 123.285 120.200 -0.015 0.000 2.302 176 E HA -0.268 4.089 4.350 0.011 0.000 0.186 176 E C -0.357 176.238 176.600 -0.008 0.000 1.444 176 E CA 0.787 57.178 56.400 -0.014 0.000 0.671 176 E CB -1.147 28.540 29.700 -0.022 0.000 1.122 176 E HN 0.875 nan 8.360 nan 0.000 0.366 177 D N -0.150 120.249 120.400 -0.002 0.000 2.737 177 D HA -0.231 4.416 4.640 0.011 0.000 0.233 177 D C -0.321 175.978 176.300 -0.001 0.000 1.155 177 D CA 1.606 55.605 54.000 -0.002 0.000 0.667 177 D CB -0.233 40.564 40.800 -0.005 0.000 1.060 177 D HN 0.411 nan 8.370 nan 0.000 0.427 178 R N -0.099 120.403 120.500 0.004 0.000 2.745 178 R HA 0.223 4.570 4.340 0.011 0.000 0.290 178 R C -1.073 175.239 176.300 0.020 0.000 1.260 178 R CA -0.928 55.176 56.100 0.006 0.000 1.045 178 R CB 0.750 31.050 30.300 0.000 0.000 1.257 178 R HN 0.116 nan 8.270 nan 0.000 0.400 179 L N 0.797 122.035 121.223 0.025 0.000 2.499 179 L HA 0.310 4.657 4.340 0.011 0.000 0.273 179 L C -0.193 176.711 176.870 0.055 0.000 1.195 179 L CA 0.691 55.559 54.840 0.047 0.000 0.882 179 L CB 0.349 42.425 42.059 0.028 0.000 1.133 179 L HN 0.540 nan 8.230 nan 0.000 0.483 180 E N 1.729 121.994 120.200 0.109 0.000 2.285 180 E HA 0.662 5.019 4.350 0.011 0.000 0.254 180 E C -0.951 175.741 176.600 0.155 0.000 1.011 180 E CA -1.033 55.433 56.400 0.110 0.000 0.873 180 E CB 1.733 31.483 29.700 0.084 0.000 1.229 180 E HN 0.722 nan 8.360 nan 0.000 0.422 181 S N 0.522 116.296 115.700 0.122 0.000 2.677 181 S HA 0.260 4.737 4.470 0.011 0.000 0.283 181 S C -1.437 173.221 174.600 0.097 0.000 1.159 181 S CA -0.721 57.530 58.200 0.086 0.000 1.001 181 S CB 0.680 63.897 63.200 0.027 0.000 1.032 181 S HN 0.376 nan 8.310 nan 0.000 0.487 182 K N 5.335 125.809 120.400 0.124 0.000 2.270 182 K HA 0.619 4.946 4.320 0.011 0.000 0.255 182 K C -1.334 175.298 176.600 0.052 0.000 0.936 182 K CA -0.676 55.684 56.287 0.121 0.000 0.809 182 K CB 0.975 33.639 32.500 0.273 0.000 1.131 182 K HN 0.626 nan 8.250 nan 0.000 0.427 183 L N 1.914 123.187 121.223 0.083 0.000 2.319 183 L HA 0.357 4.704 4.340 0.011 0.000 0.267 183 L C -0.737 176.245 176.870 0.186 0.000 1.011 183 L CA -0.904 53.974 54.840 0.063 0.000 0.818 183 L CB 1.894 43.984 42.059 0.051 0.000 1.316 183 L HN 0.695 nan 8.230 nan 0.000 0.432 184 D N 0.759 121.197 120.400 0.065 0.000 2.454 184 D HA 0.242 4.889 4.640 0.011 0.000 0.247 184 D C -1.318 174.970 176.300 -0.020 0.000 1.129 184 D CA -0.212 53.911 54.000 0.205 0.000 0.877 184 D CB 0.465 41.397 40.800 0.221 0.000 1.082 184 D HN 0.102 nan 8.370 nan 0.000 0.537 185 Y N 1.913 122.273 120.300 0.100 0.000 2.350 185 Y HA 0.321 4.878 4.550 0.011 0.000 0.340 185 Y C 0.667 176.655 175.900 0.147 0.000 1.006 185 Y CA -0.277 57.858 58.100 0.058 0.000 1.166 185 Y CB 1.234 39.786 38.460 0.154 0.000 1.168 185 Y HN 0.153 nan 8.280 nan 0.000 0.502 186 Q N 3.661 123.559 119.800 0.162 0.000 2.333 186 Q HA 0.381 4.728 4.340 0.011 0.000 0.265 186 Q C -1.485 174.653 176.000 0.231 0.000 0.989 186 Q CA -1.084 54.772 55.803 0.088 0.000 0.842 186 Q CB 2.234 30.971 28.738 -0.002 0.000 1.262 186 Q HN 0.464 nan 8.270 nan 0.000 0.451 187 L N 3.795 125.072 121.223 0.089 0.000 2.277 187 L HA 0.353 4.700 4.340 0.011 0.000 0.284 187 L C -0.835 175.939 176.870 -0.160 0.000 1.028 187 L CA -0.180 54.670 54.840 0.016 0.000 0.835 187 L CB 0.740 42.683 42.059 -0.193 0.000 1.215 187 L HN 0.430 nan 8.230 nan 0.000 0.425 188 R N 6.381 126.830 120.500 -0.084 0.000 2.254 188 R HA 0.587 4.934 4.340 0.011 0.000 0.318 188 R C -0.719 175.526 176.300 -0.092 0.000 1.031 188 R CA -0.356 55.682 56.100 -0.103 0.000 0.905 188 R CB 0.862 31.131 30.300 -0.051 0.000 1.050 188 R HN 0.772 nan 8.270 nan 0.000 0.456 189 I N -1.187 119.322 120.570 -0.102 0.000 2.686 189 I HA 0.467 4.644 4.170 0.011 0.000 0.295 189 I C -0.112 176.114 176.117 0.182 0.000 1.114 189 I CA -0.925 60.378 61.300 0.005 0.000 1.038 189 I CB 2.421 40.341 38.000 -0.133 0.000 1.238 189 I HN 0.395 nan 8.210 nan 0.000 0.420 190 S N 4.346 120.186 115.700 0.234 0.000 2.509 190 S HA 0.598 5.074 4.470 0.011 0.000 0.297 190 S C -0.279 174.422 174.600 0.168 0.000 1.118 190 S CA -0.826 57.497 58.200 0.204 0.000 1.074 190 S CB 1.849 65.104 63.200 0.093 0.000 1.038 190 S HN 0.898 nan 8.310 nan 0.000 0.498 191 R N 1.576 121.948 120.500 -0.213 0.000 2.594 191 R HA 0.176 4.523 4.340 0.011 0.000 0.272 191 R C -0.203 175.815 176.300 -0.469 0.000 1.074 191 R CA -0.057 55.526 56.100 -0.860 0.000 1.105 191 R CB 0.298 29.833 30.300 -1.276 0.000 1.008 191 R HN 0.794 nan 8.270 nan 0.000 0.472 192 Q N 4.200 123.676 119.800 -0.540 0.000 2.844 192 Q HA 0.070 4.416 4.340 0.011 0.000 0.235 192 Q C -1.042 174.653 176.000 -0.507 0.000 1.336 192 Q CA -0.372 55.172 55.803 -0.431 0.000 1.026 192 Q CB 0.007 28.580 28.738 -0.276 0.000 1.513 192 Q HN 0.485 nan 8.270 nan 0.000 0.577 193 Y N -0.595 119.408 120.300 -0.494 0.000 2.578 193 Y HA 0.182 4.738 4.550 0.011 0.000 0.339 193 Y C 0.436 176.294 175.900 -0.069 0.000 1.231 193 Y CA -0.351 57.371 58.100 -0.630 0.000 1.461 193 Y CB 0.296 38.371 38.460 -0.643 0.000 1.323 193 Y HN 0.510 nan 8.280 nan 0.000 0.590 194 F N -0.310 119.579 119.950 -0.102 0.000 1.812 194 F HA -0.218 4.316 4.527 0.012 0.000 0.249 194 F C 1.744 177.623 175.800 0.131 0.000 1.281 194 F CA 1.072 59.071 58.000 -0.001 0.000 1.195 194 F CB -1.163 37.718 39.000 -0.199 0.000 2.117 194 F HN 0.407 nan 8.300 nan 0.000 0.101 195 S N 1.047 116.765 115.700 0.030 0.000 2.484 195 S HA -0.219 4.258 4.470 0.011 0.000 0.250 195 S C 1.465 176.102 174.600 0.062 0.000 0.995 195 S CA 1.770 59.949 58.200 -0.036 0.000 0.967 195 S CB -0.967 62.334 63.200 0.169 0.000 0.752 195 S HN 0.584 nan 8.310 nan 0.000 0.517 196 Y N 0.997 121.223 120.300 -0.123 0.000 2.457 196 Y HA 0.243 4.800 4.550 0.011 0.000 0.292 196 Y C 1.913 177.775 175.900 -0.063 0.000 1.125 196 Y CA -0.705 57.355 58.100 -0.066 0.000 1.254 196 Y CB -0.659 37.753 38.460 -0.080 0.000 1.012 196 Y HN 0.265 nan 8.280 nan 0.000 0.555 197 I N 0.094 120.691 120.570 0.046 0.000 2.260 197 I HA -0.091 4.086 4.170 0.011 0.000 0.237 197 I C -0.625 175.430 176.117 -0.104 0.000 1.075 197 I CA 0.584 61.879 61.300 -0.008 0.000 1.376 197 I CB -1.573 36.440 38.000 0.022 0.000 1.107 197 I HN -0.082 nan 8.210 nan 0.000 0.420 198 P HA -0.096 nan 4.420 nan 0.000 0.226 198 P C 0.631 177.890 177.300 -0.068 0.000 1.146 198 P CA 1.432 64.457 63.100 -0.126 0.000 0.773 198 P CB -0.047 31.540 31.700 -0.187 0.000 0.772 199 N N -2.584 116.076 118.700 -0.067 0.000 2.239 199 N HA 0.152 4.899 4.740 0.011 0.000 0.208 199 N C 0.875 176.423 175.510 0.064 0.000 1.200 199 N CA 0.192 53.237 53.050 -0.008 0.000 0.895 199 N CB 0.969 39.427 38.487 -0.048 0.000 1.085 199 N HN 0.087 nan 8.380 nan 0.000 0.500 200 I N 0.092 120.657 120.570 -0.009 0.000 3.859 200 I HA 0.092 4.269 4.170 0.011 0.000 0.266 200 I C 1.720 177.732 176.117 -0.174 0.000 1.132 200 I CA 0.048 61.343 61.300 -0.007 0.000 1.361 200 I CB -0.265 37.742 38.000 0.011 0.000 1.690 200 I HN -0.196 nan 8.210 nan 0.000 0.424 201 I N 1.691 122.210 120.570 -0.085 0.000 2.113 201 I HA -0.230 3.947 4.170 0.011 0.000 0.238 201 I C 2.669 178.634 176.117 -0.254 0.000 1.070 201 I CA 1.699 62.950 61.300 -0.083 0.000 1.332 201 I CB -0.905 37.137 38.000 0.070 0.000 1.044 201 I HN 0.133 nan 8.210 nan 0.000 0.402 202 L N 0.428 121.470 121.223 -0.303 0.000 1.948 202 L HA -0.170 4.177 4.340 0.011 0.000 0.212 202 L C -0.063 176.295 176.870 -0.853 0.000 1.074 202 L CA 1.933 56.403 54.840 -0.617 0.000 0.753 202 L CB -2.190 39.545 42.059 -0.541 0.000 0.888 202 L HN 0.127 nan 8.230 nan 0.000 0.432 203 P HA -0.248 nan 4.420 nan 0.000 0.217 203 P C 1.797 178.712 177.300 -0.642 0.000 1.151 203 P CA 1.698 64.572 63.100 -0.376 0.000 0.849 203 P CB -0.118 31.526 31.700 -0.093 0.000 0.787 204 M N -1.546 117.515 119.600 -0.898 0.000 2.213 204 M HA -0.132 4.355 4.480 0.011 0.000 0.263 204 M C 1.844 177.804 176.300 -0.567 0.000 1.062 204 M CA 1.650 56.400 55.300 -0.917 0.000 1.105 204 M CB -0.529 31.608 32.600 -0.771 0.000 1.385 204 M HN -0.056 nan 8.290 nan 0.000 0.417 205 L N -0.700 120.168 121.223 -0.592 0.000 2.023 205 L HA -0.193 4.153 4.340 0.011 0.000 0.205 205 L C 2.269 178.597 176.870 -0.904 0.000 1.073 205 L CA 1.405 55.794 54.840 -0.752 0.000 0.745 205 L CB -0.698 41.019 42.059 -0.570 0.000 0.900 205 L HN 0.263 nan 8.230 nan 0.000 0.435 206 F N 0.617 120.281 119.950 -0.476 0.000 2.087 206 F HA -0.352 4.182 4.527 0.011 0.000 0.299 206 F C 2.551 178.173 175.800 -0.296 0.000 1.100 206 F CA 1.456 59.306 58.000 -0.250 0.000 1.226 206 F CB -0.482 38.467 39.000 -0.086 0.000 0.983 206 F HN 0.149 nan 8.300 nan 0.000 0.479 207 I N -0.636 119.870 120.570 -0.106 0.000 2.208 207 I HA -0.265 3.911 4.170 0.011 0.000 0.245 207 I C 2.334 178.283 176.117 -0.279 0.000 1.097 207 I CA 1.473 62.710 61.300 -0.106 0.000 1.363 207 I CB -0.815 37.172 38.000 -0.022 0.000 1.051 207 I HN 0.175 nan 8.210 nan 0.000 0.413 208 L N 0.511 121.399 121.223 -0.558 0.000 2.127 208 L HA -0.150 4.197 4.340 0.011 0.000 0.211 208 L C 2.121 178.267 176.870 -1.207 0.000 1.089 208 L CA 1.867 56.108 54.840 -0.998 0.000 0.757 208 L CB -0.593 40.755 42.059 -1.184 0.000 0.899 208 L HN 0.137 nan 8.230 nan 0.000 0.434 209 F N 0.056 119.609 119.950 -0.661 0.000 2.053 209 F HA -0.050 4.483 4.527 0.011 0.000 0.292 209 F C 2.415 178.050 175.800 -0.276 0.000 1.125 209 F CA 1.122 58.850 58.000 -0.452 0.000 1.193 209 F CB -1.212 37.759 39.000 -0.048 0.000 0.996 209 F HN -0.054 nan 8.300 nan 0.000 0.470 210 I N 0.237 120.820 120.570 0.022 0.000 2.229 210 I HA -0.424 3.752 4.170 0.011 0.000 0.250 210 I C 2.689 178.758 176.117 -0.080 0.000 1.096 210 I CA 1.794 63.084 61.300 -0.016 0.000 1.358 210 I CB -0.943 37.046 38.000 -0.018 0.000 1.047 210 I HN 0.281 nan 8.210 nan 0.000 0.422 211 S N 2.057 117.616 115.700 -0.235 0.000 2.368 211 S HA -0.234 4.243 4.470 0.011 0.000 0.226 211 S C 1.439 175.929 174.600 -0.182 0.000 1.044 211 S CA 2.014 60.045 58.200 -0.281 0.000 1.062 211 S CB -0.635 62.150 63.200 -0.692 0.000 0.931 211 S HN 0.678 nan 8.310 nan 0.000 0.440 212 W N 0.854 121.995 121.300 -0.264 0.000 3.194 212 W HA 0.592 5.258 4.660 0.010 0.000 0.408 212 W C 1.469 177.842 176.519 -0.244 0.000 1.072 212 W CA -0.617 56.420 57.345 -0.515 0.000 1.953 212 W CB -1.553 27.578 29.460 -0.548 0.000 1.091 212 W HN 0.077 nan 8.180 nan 0.000 0.699 213 T N 1.686 116.357 114.554 0.196 0.000 2.803 213 T HA -0.148 4.209 4.350 0.011 0.000 0.269 213 T C 1.888 176.742 174.700 0.258 0.000 1.052 213 T CA 2.414 64.607 62.100 0.155 0.000 1.136 213 T CB -0.253 68.637 68.868 0.036 0.000 0.864 213 T HN 0.317 nan 8.240 nan 0.000 0.467 214 A N -0.479 122.394 122.820 0.088 0.000 2.247 214 A HA 0.215 4.542 4.320 0.011 0.000 0.205 214 A C 1.566 179.279 177.584 0.215 0.000 1.261 214 A CA 0.344 52.447 52.037 0.109 0.000 0.853 214 A CB -1.031 17.990 19.000 0.035 0.000 0.793 214 A HN 0.680 nan 8.150 nan 0.000 0.487 215 F N -1.841 118.294 119.950 0.309 0.000 2.219 215 F HA -0.058 4.475 4.527 0.010 0.000 0.294 215 F C 1.539 177.318 175.800 -0.034 0.000 1.086 215 F CA -0.162 57.856 58.000 0.030 0.000 1.330 215 F CB -0.018 38.852 39.000 -0.218 0.000 1.047 215 F HN 0.441 nan 8.300 nan 0.000 0.495 216 W N 1.506 122.913 121.300 0.179 0.000 3.441 216 W HA 0.188 4.854 4.660 0.009 0.000 0.361 216 W C 0.433 176.996 176.519 0.074 0.000 1.184 216 W CA 0.154 57.556 57.345 0.094 0.000 1.746 216 W CB -0.395 29.105 29.460 0.067 0.000 0.961 216 W HN -0.155 nan 8.180 nan 0.000 0.787 217 S N -0.771 115.080 115.700 0.252 0.000 2.569 217 S HA 0.465 4.941 4.470 0.011 0.000 0.280 217 S C 0.553 175.238 174.600 0.142 0.000 1.111 217 S CA -0.353 57.955 58.200 0.180 0.000 0.887 217 S CB 1.854 65.156 63.200 0.169 0.000 1.095 217 S HN -0.011 nan 8.310 nan 0.000 0.476 218 T N 0.931 115.558 114.554 0.122 0.000 2.975 218 T HA 0.167 4.523 4.350 0.011 0.000 0.261 218 T C 0.443 175.233 174.700 0.149 0.000 0.984 218 T CA 0.080 62.250 62.100 0.117 0.000 0.911 218 T CB 0.061 68.977 68.868 0.081 0.000 1.127 218 T HN 0.706 nan 8.240 nan 0.000 0.514 219 S N 1.905 117.687 115.700 0.138 0.000 2.455 219 S HA 0.228 4.704 4.470 0.011 0.000 0.278 219 S C 0.690 175.397 174.600 0.179 0.000 1.216 219 S CA -0.694 57.592 58.200 0.143 0.000 1.055 219 S CB 0.433 63.690 63.200 0.095 0.000 0.939 219 S HN 0.265 nan 8.310 nan 0.000 0.494 220 Y N 3.053 123.377 120.300 0.041 0.000 2.220 220 Y HA -0.041 4.513 4.550 0.007 0.000 0.291 220 Y C 2.343 178.218 175.900 -0.042 0.000 1.129 220 Y CA 1.780 59.848 58.100 -0.053 0.000 1.161 220 Y CB -0.385 37.902 38.460 -0.288 0.000 0.997 220 Y HN 0.805 nan 8.280 nan 0.000 0.522 221 E N 0.512 120.715 120.200 0.005 0.000 2.086 221 E HA -0.228 4.129 4.350 0.011 0.000 0.200 221 E C 1.882 178.431 176.600 -0.085 0.000 1.012 221 E CA 1.584 57.942 56.400 -0.070 0.000 0.812 221 E CB -0.386 29.317 29.700 0.006 0.000 0.743 221 E HN 0.481 nan 8.360 nan 0.000 0.453 222 A N -0.150 122.656 122.820 -0.024 0.000 2.308 222 A HA 0.081 4.408 4.320 0.011 0.000 0.217 222 A C 1.491 179.068 177.584 -0.012 0.000 1.216 222 A CA 0.111 52.140 52.037 -0.013 0.000 0.864 222 A CB -0.016 18.995 19.000 0.018 0.000 0.902 222 A HN 0.098 nan 8.150 nan 0.000 0.499 223 N N -0.542 118.141 118.700 -0.027 0.000 2.405 223 N HA -0.022 4.725 4.740 0.011 0.000 0.175 223 N C 1.720 177.185 175.510 -0.075 0.000 1.051 223 N CA 1.415 54.464 53.050 -0.003 0.000 0.899 223 N CB 0.364 38.905 38.487 0.090 0.000 1.000 223 N HN 0.423 nan 8.380 nan 0.000 0.451 224 V N -2.457 117.335 119.914 -0.203 0.000 2.426 224 V HA 0.051 4.178 4.120 0.011 0.000 0.242 224 V C 1.740 177.766 176.094 -0.115 0.000 1.036 224 V CA 1.319 63.490 62.300 -0.215 0.000 1.044 224 V CB -1.170 30.407 31.823 -0.411 0.000 0.688 224 V HN -0.007 nan 8.190 nan 0.000 0.462 225 T N 1.371 115.860 114.554 -0.109 0.000 2.946 225 T HA -0.069 4.288 4.350 0.011 0.000 0.270 225 T C 1.506 176.188 174.700 -0.030 0.000 1.129 225 T CA 1.849 63.914 62.100 -0.057 0.000 1.103 225 T CB -0.317 68.523 68.868 -0.046 0.000 0.839 225 T HN 0.309 nan 8.240 nan 0.000 0.544 226 L N 0.008 121.213 121.223 -0.029 0.000 2.546 226 L HA 0.145 4.492 4.340 0.011 0.000 0.185 226 L C 2.521 179.394 176.870 0.006 0.000 1.247 226 L CA 0.846 55.680 54.840 -0.008 0.000 0.848 226 L CB -0.923 41.134 42.059 -0.003 0.000 1.133 226 L HN 0.065 nan 8.230 nan 0.000 0.504 227 V N -0.107 119.811 119.914 0.006 0.000 2.380 227 V HA -0.249 3.877 4.120 0.011 0.000 0.251 227 V C 2.537 178.702 176.094 0.119 0.000 1.063 227 V CA 1.389 63.715 62.300 0.043 0.000 1.055 227 V CB -0.737 31.117 31.823 0.053 0.000 0.657 227 V HN 0.246 nan 8.190 nan 0.000 0.455 228 V N -0.304 119.645 119.914 0.058 0.000 2.302 228 V HA -0.180 3.947 4.120 0.011 0.000 0.243 228 V C 2.590 178.712 176.094 0.046 0.000 1.036 228 V CA 2.122 64.453 62.300 0.053 0.000 1.020 228 V CB -0.494 31.330 31.823 0.001 0.000 0.657 228 V HN 0.547 nan 8.190 nan 0.000 0.453 229 S N 0.468 116.185 115.700 0.027 0.000 2.402 229 S HA -0.242 4.235 4.470 0.011 0.000 0.233 229 S C 2.101 176.731 174.600 0.049 0.000 1.030 229 S CA 2.113 60.328 58.200 0.025 0.000 1.003 229 S CB -0.433 62.774 63.200 0.012 0.000 0.813 229 S HN 0.898 nan 8.310 nan 0.000 0.477 230 T N 0.235 114.845 114.554 0.093 0.000 2.896 230 T HA 0.085 4.442 4.350 0.011 0.000 0.263 230 T C 1.735 176.504 174.700 0.114 0.000 1.050 230 T CA 0.718 62.909 62.100 0.152 0.000 1.140 230 T CB -0.509 68.483 68.868 0.207 0.000 0.877 230 T HN 0.218 nan 8.240 nan 0.000 0.457 231 L N 1.222 122.475 121.223 0.050 0.000 2.012 231 L HA 0.091 4.437 4.340 0.011 0.000 0.210 231 L C 2.363 179.130 176.870 -0.171 0.000 1.073 231 L CA 1.306 55.912 54.840 -0.390 0.000 0.748 231 L CB -0.956 41.001 42.059 -0.170 0.000 0.891 231 L HN 0.309 nan 8.230 nan 0.000 0.431 232 I N -0.301 120.245 120.570 -0.039 0.000 2.091 232 I HA -0.441 3.736 4.170 0.011 0.000 0.240 232 I C 2.467 178.583 176.117 -0.001 0.000 1.046 232 I CA 1.861 63.156 61.300 -0.008 0.000 1.306 232 I CB -0.562 37.439 38.000 0.001 0.000 1.018 232 I HN 0.439 nan 8.210 nan 0.000 0.404 233 A N -0.861 121.974 122.820 0.026 0.000 2.070 233 A HA -0.302 4.025 4.320 0.011 0.000 0.220 233 A C 2.016 179.702 177.584 0.170 0.000 1.159 233 A CA 1.984 54.070 52.037 0.081 0.000 0.656 233 A CB -0.933 18.142 19.000 0.125 0.000 0.800 233 A HN 0.623 nan 8.150 nan 0.000 0.453 234 H N -0.125 118.907 119.070 -0.063 0.000 2.326 234 H HA -0.005 4.557 4.556 0.011 0.000 0.301 234 H C 1.712 176.983 175.328 -0.095 0.000 1.081 234 H CA 1.938 57.894 56.048 -0.153 0.000 1.334 234 H CB -0.233 29.174 29.762 -0.593 0.000 1.385 234 H HN 0.423 nan 8.280 nan 0.000 0.504 235 I N 0.362 120.908 120.570 -0.039 0.000 2.194 235 I HA -0.307 3.870 4.170 0.011 0.000 0.246 235 I C 2.549 178.626 176.117 -0.067 0.000 1.093 235 I CA 1.245 62.553 61.300 0.014 0.000 1.355 235 I CB -0.456 37.585 38.000 0.067 0.000 1.046 235 I HN 0.411 nan 8.210 nan 0.000 0.413 236 A N -0.267 122.499 122.820 -0.090 0.000 2.178 236 A HA -0.136 4.190 4.320 0.011 0.000 0.218 236 A C 1.902 179.253 177.584 -0.387 0.000 1.157 236 A CA 1.399 53.310 52.037 -0.209 0.000 0.689 236 A CB -0.690 18.172 19.000 -0.230 0.000 0.787 236 A HN 0.395 nan 8.150 nan 0.000 0.465 237 F N -1.198 118.603 119.950 -0.249 0.000 2.343 237 F HA 0.089 4.622 4.527 0.011 0.000 0.286 237 F C 2.030 177.657 175.800 -0.289 0.000 1.057 237 F CA 0.822 58.652 58.000 -0.284 0.000 1.365 237 F CB -0.527 38.260 39.000 -0.355 0.000 1.114 237 F HN 0.265 nan 8.300 nan 0.000 0.545 238 N N 0.774 119.360 118.700 -0.191 0.000 2.184 238 N HA -0.235 4.512 4.740 0.011 0.000 0.190 238 N C 1.663 177.131 175.510 -0.071 0.000 1.011 238 N CA 1.475 54.454 53.050 -0.119 0.000 0.867 238 N CB -0.215 38.268 38.487 -0.006 0.000 0.993 238 N HN 0.171 nan 8.380 nan 0.000 0.433 239 I N -0.493 120.024 120.570 -0.088 0.000 2.333 239 I HA -0.109 4.068 4.170 0.011 0.000 0.246 239 I C 1.881 177.923 176.117 -0.124 0.000 1.106 239 I CA 0.357 61.601 61.300 -0.093 0.000 1.411 239 I CB -0.222 37.723 38.000 -0.092 0.000 1.082 239 I HN 0.232 nan 8.210 nan 0.000 0.420 240 L N -0.328 120.796 121.223 -0.166 0.000 2.079 240 L HA -0.195 4.152 4.340 0.011 0.000 0.210 240 L C 2.283 179.064 176.870 -0.148 0.000 1.081 240 L CA 1.844 56.577 54.840 -0.178 0.000 0.752 240 L CB -0.377 41.534 42.059 -0.247 0.000 0.896 240 L HN 0.051 nan 8.230 nan 0.000 0.433 241 V N -0.888 118.944 119.914 -0.136 0.000 2.379 241 V HA -0.175 3.952 4.120 0.011 0.000 0.243 241 V C 2.400 178.371 176.094 -0.206 0.000 1.035 241 V CA 1.480 63.679 62.300 -0.168 0.000 1.035 241 V CB -0.461 31.277 31.823 -0.142 0.000 0.673 241 V HN 0.537 nan 8.190 nan 0.000 0.457 242 E N -0.300 119.805 120.200 -0.157 0.000 2.331 242 E HA -0.236 4.121 4.350 0.011 0.000 0.199 242 E C 2.099 178.608 176.600 -0.152 0.000 1.008 242 E CA 1.592 57.901 56.400 -0.151 0.000 0.843 242 E CB 0.042 29.687 29.700 -0.092 0.000 0.761 242 E HN 0.558 nan 8.360 nan 0.000 0.507 243 T N 0.241 114.713 114.554 -0.137 0.000 2.814 243 T HA 0.004 4.361 4.350 0.011 0.000 0.254 243 T C 1.193 175.825 174.700 -0.113 0.000 1.037 243 T CA 0.441 62.474 62.100 -0.112 0.000 1.143 243 T CB -0.036 68.774 68.868 -0.096 0.000 0.866 243 T HN 0.136 nan 8.240 nan 0.000 0.431 244 N N 1.737 120.366 118.700 -0.118 0.000 2.683 244 N HA 0.173 4.920 4.740 0.011 0.000 0.256 244 N C -1.117 174.320 175.510 -0.123 0.000 1.270 244 N CA 0.158 53.161 53.050 -0.078 0.000 0.954 244 N CB 0.036 38.502 38.487 -0.035 0.000 1.289 244 N HN 0.186 nan 8.380 nan 0.000 0.508 245 L N 0.416 121.514 121.223 -0.209 0.000 2.556 245 L HA 0.461 4.808 4.340 0.011 0.000 0.257 245 L C -2.394 174.288 176.870 -0.314 0.000 0.955 245 L CA -1.628 52.990 54.840 -0.370 0.000 0.850 245 L CB 2.603 44.339 42.059 -0.540 0.000 1.398 245 L HN -0.057 nan 8.230 nan 0.000 0.412 246 P HA 0.297 nan 4.420 nan 0.000 0.281 246 P C -1.179 176.005 177.300 -0.193 0.000 1.281 246 P CA -0.610 62.365 63.100 -0.208 0.000 0.811 246 P CB 0.678 32.314 31.700 -0.108 0.000 1.154 247 K N 1.055 121.388 120.400 -0.111 0.000 2.155 247 K HA 0.154 4.481 4.320 0.011 0.000 0.240 247 K C 0.406 176.933 176.600 -0.121 0.000 1.193 247 K CA 0.120 56.341 56.287 -0.109 0.000 1.104 247 K CB -1.322 31.138 32.500 -0.066 0.000 1.558 247 K HN 0.521 nan 8.250 nan 0.000 0.313 248 T N -0.499 113.917 114.554 -0.230 0.000 2.940 248 T HA 0.133 4.490 4.350 0.011 0.000 0.309 248 T C -1.080 173.422 174.700 -0.330 0.000 1.056 248 T CA -0.890 60.952 62.100 -0.430 0.000 1.137 248 T CB 0.776 69.077 68.868 -0.944 0.000 0.976 248 T HN 0.253 nan 8.240 nan 0.000 0.547 249 P HA 0.195 nan 4.420 nan 0.000 0.261 249 P C -0.506 176.835 177.300 0.069 0.000 1.268 249 P CA -0.077 63.017 63.100 -0.010 0.000 0.833 249 P CB -0.212 31.557 31.700 0.115 0.000 1.231 250 Y N -2.357 117.978 120.300 0.058 0.000 2.773 250 Y HA 0.785 5.342 4.550 0.011 0.000 0.323 250 Y C -0.213 175.732 175.900 0.075 0.000 1.183 250 Y CA -2.275 55.863 58.100 0.064 0.000 1.144 250 Y CB 0.165 38.664 38.460 0.066 0.000 1.340 250 Y HN -0.349 nan 8.280 nan 0.000 0.531 251 M N 2.372 122.175 119.600 0.339 0.000 2.180 251 M HA 0.415 4.902 4.480 0.011 0.000 0.350 251 M C -0.650 175.863 176.300 0.354 0.000 1.125 251 M CA -0.408 55.050 55.300 0.262 0.000 1.031 251 M CB 1.151 33.919 32.600 0.280 0.000 1.623 251 M HN 0.843 nan 8.290 nan 0.000 0.451 252 T N 2.962 117.669 114.554 0.256 0.000 2.802 252 T HA 0.063 4.420 4.350 0.011 0.000 0.305 252 T C 0.620 175.615 174.700 0.491 0.000 1.053 252 T CA -0.193 62.095 62.100 0.313 0.000 1.058 252 T CB 0.282 69.284 68.868 0.223 0.000 0.988 252 T HN 0.686 nan 8.240 nan 0.000 0.539 253 Y N 1.794 122.341 120.300 0.412 0.000 2.130 253 Y HA -0.094 4.463 4.550 0.012 0.000 0.287 253 Y C 2.745 178.967 175.900 0.537 0.000 1.124 253 Y CA 2.195 60.752 58.100 0.763 0.000 1.118 253 Y CB -1.196 37.705 38.460 0.734 0.000 0.994 253 Y HN 0.762 nan 8.280 nan 0.000 0.497 254 T N -1.280 113.489 114.554 0.358 0.000 3.007 254 T HA -0.034 4.322 4.350 0.011 0.000 0.270 254 T C 2.055 176.813 174.700 0.097 0.000 1.107 254 T CA 0.916 63.103 62.100 0.145 0.000 1.118 254 T CB -0.971 68.081 68.868 0.307 0.000 0.889 254 T HN 0.495 nan 8.240 nan 0.000 0.506 255 G N 0.951 109.843 108.800 0.154 0.000 2.448 255 G HA2 0.177 4.144 3.960 0.011 0.000 0.218 255 G HA3 0.177 4.144 3.960 0.011 0.000 0.218 255 G C 1.620 176.622 174.900 0.170 0.000 1.135 255 G CA 0.564 45.741 45.100 0.129 0.000 0.784 255 G HN 0.626 nan 8.290 nan 0.000 0.543 256 A N 1.746 124.663 122.820 0.162 0.000 1.823 256 A HA 0.092 4.419 4.320 0.011 0.000 0.214 256 A C 2.397 180.020 177.584 0.066 0.000 1.225 256 A CA 1.375 53.478 52.037 0.110 0.000 0.604 256 A CB -0.639 18.390 19.000 0.049 0.000 0.878 256 A HN 0.647 nan 8.150 nan 0.000 0.450 257 I N -2.227 118.270 120.570 -0.122 0.000 2.423 257 I HA -0.178 3.999 4.170 0.011 0.000 0.254 257 I C 2.155 178.269 176.117 -0.004 0.000 1.151 257 I CA 1.622 62.835 61.300 -0.145 0.000 1.421 257 I CB -0.309 37.514 38.000 -0.296 0.000 1.079 257 I HN 0.320 nan 8.210 nan 0.000 0.431 258 I N 0.142 120.748 120.570 0.060 0.000 2.546 258 I HA -0.220 3.957 4.170 0.011 0.000 0.255 258 I C 2.309 178.573 176.117 0.244 0.000 1.163 258 I CA 1.360 62.735 61.300 0.126 0.000 1.457 258 I CB 0.013 38.056 38.000 0.071 0.000 1.092 258 I HN 0.343 nan 8.210 nan 0.000 0.434 259 F N 0.536 120.573 119.950 0.146 0.000 2.220 259 F HA -0.133 4.401 4.527 0.012 0.000 0.290 259 F C 2.395 178.302 175.800 0.177 0.000 1.080 259 F CA 1.043 59.200 58.000 0.261 0.000 1.318 259 F CB -0.174 38.934 39.000 0.180 0.000 1.063 259 F HN -0.117 nan 8.300 nan 0.000 0.498 260 M N 0.465 120.248 119.600 0.305 0.000 2.192 260 M HA -0.229 4.258 4.480 0.011 0.000 0.259 260 M C 1.828 178.101 176.300 -0.046 0.000 1.071 260 M CA 1.562 56.934 55.300 0.120 0.000 1.082 260 M CB -0.455 32.142 32.600 -0.005 0.000 1.373 260 M HN 0.238 nan 8.290 nan 0.000 0.408 261 I N -0.143 120.377 120.570 -0.082 0.000 2.179 261 I HA -0.290 3.886 4.170 0.011 0.000 0.242 261 I C 2.161 178.184 176.117 -0.157 0.000 1.088 261 I CA 1.465 62.647 61.300 -0.197 0.000 1.357 261 I CB -1.879 35.896 38.000 -0.376 0.000 1.051 261 I HN 0.260 nan 8.210 nan 0.000 0.409 262 Y N 0.839 120.989 120.300 -0.251 0.000 2.173 262 Y HA -0.279 4.278 4.550 0.011 0.000 0.282 262 Y C 2.431 178.315 175.900 -0.026 0.000 1.192 262 Y CA 1.308 59.257 58.100 -0.251 0.000 1.176 262 Y CB -0.650 37.567 38.460 -0.405 0.000 0.969 262 Y HN 0.087 nan 8.280 nan 0.000 0.519 263 L N -1.890 119.428 121.223 0.158 0.000 2.017 263 L HA -0.205 4.142 4.340 0.011 0.000 0.208 263 L C 2.033 179.140 176.870 0.394 0.000 1.073 263 L CA 1.571 56.577 54.840 0.277 0.000 0.745 263 L CB -1.831 40.410 42.059 0.304 0.000 0.894 263 L HN 0.142 nan 8.230 nan 0.000 0.432 264 F N -1.775 118.196 119.950 0.035 0.000 2.722 264 F HA -0.140 4.393 4.527 0.011 0.000 0.298 264 F C 2.132 177.884 175.800 -0.081 0.000 1.175 264 F CA 0.293 58.230 58.000 -0.104 0.000 1.462 264 F CB -0.983 37.985 39.000 -0.053 0.000 1.111 264 F HN 0.078 nan 8.300 nan 0.000 0.592 265 Y N -2.816 117.563 120.300 0.132 0.000 2.441 265 Y HA -0.030 4.527 4.550 0.011 0.000 0.288 265 Y C 2.242 178.250 175.900 0.179 0.000 1.118 265 Y CA 0.414 58.570 58.100 0.093 0.000 1.215 265 Y CB -0.567 37.896 38.460 0.004 0.000 1.118 265 Y HN -0.007 nan 8.280 nan 0.000 0.547 266 F N 0.404 120.495 119.950 0.235 0.000 2.084 266 F HA -0.184 4.351 4.527 0.013 0.000 0.296 266 F C 2.353 178.261 175.800 0.180 0.000 1.111 266 F CA 1.751 59.853 58.000 0.170 0.000 1.224 266 F CB -0.601 38.468 39.000 0.114 0.000 0.991 266 F HN -0.104 nan 8.300 nan 0.000 0.471 267 V N -1.140 118.936 119.914 0.270 0.000 2.667 267 V HA 0.002 4.129 4.120 0.011 0.000 0.252 267 V C 2.364 178.738 176.094 0.467 0.000 1.065 267 V CA 1.194 63.645 62.300 0.253 0.000 1.083 267 V CB -1.829 30.111 31.823 0.194 0.000 0.692 267 V HN 0.342 nan 8.190 nan 0.000 0.468 268 A N 0.781 123.922 122.820 0.534 0.000 1.851 268 A HA -0.136 4.191 4.320 0.011 0.000 0.216 268 A C 2.436 180.230 177.584 0.350 0.000 1.195 268 A CA 2.504 54.954 52.037 0.689 0.000 0.622 268 A CB -1.110 18.160 19.000 0.449 0.000 0.831 268 A HN 0.421 nan 8.150 nan 0.000 0.444 269 V N 0.328 120.350 119.914 0.180 0.000 2.287 269 V HA -0.265 3.862 4.120 0.011 0.000 0.248 269 V C 2.459 178.563 176.094 0.016 0.000 1.053 269 V CA 1.880 64.219 62.300 0.065 0.000 1.027 269 V CB -0.640 31.167 31.823 -0.026 0.000 0.646 269 V HN 0.527 nan 8.190 nan 0.000 0.447 270 I N 0.021 120.537 120.570 -0.090 0.000 2.113 270 I HA -0.270 3.907 4.170 0.011 0.000 0.242 270 I C 2.625 178.775 176.117 0.055 0.000 1.064 270 I CA 1.998 63.257 61.300 -0.069 0.000 1.320 270 I CB -1.150 36.819 38.000 -0.052 0.000 1.028 270 I HN 0.499 nan 8.210 nan 0.000 0.406 271 E N 1.046 121.326 120.200 0.134 0.000 2.007 271 E HA -0.176 4.180 4.350 0.011 0.000 0.194 271 E C 2.255 178.938 176.600 0.138 0.000 0.999 271 E CA 2.573 59.039 56.400 0.109 0.000 0.811 271 E CB -0.327 29.422 29.700 0.082 0.000 0.762 271 E HN 0.342 nan 8.360 nan 0.000 0.450 272 V N -0.206 119.841 119.914 0.221 0.000 2.380 272 V HA -0.236 3.891 4.120 0.011 0.000 0.251 272 V C 2.465 178.710 176.094 0.251 0.000 1.063 272 V CA 2.466 64.916 62.300 0.251 0.000 1.055 272 V CB -1.622 30.363 31.823 0.270 0.000 0.657 272 V HN 0.141 nan 8.190 nan 0.000 0.455 273 T N -0.564 114.124 114.554 0.223 0.000 2.788 273 T HA -0.087 4.270 4.350 0.011 0.000 0.268 273 T C 1.785 176.514 174.700 0.049 0.000 1.044 273 T CA 1.852 64.047 62.100 0.160 0.000 1.139 273 T CB -0.063 68.873 68.868 0.113 0.000 0.867 273 T HN 0.356 nan 8.240 nan 0.000 0.454 274 V N 0.910 120.864 119.914 0.068 0.000 3.307 274 V HA 0.119 4.245 4.120 0.011 0.000 0.253 274 V C 2.164 178.287 176.094 0.048 0.000 1.149 274 V CA 0.609 62.946 62.300 0.063 0.000 1.112 274 V CB -0.080 31.770 31.823 0.044 0.000 0.777 274 V HN 0.443 nan 8.190 nan 0.000 0.464 275 Q N -0.823 119.007 119.800 0.049 0.000 2.615 275 Q HA -0.240 4.107 4.340 0.011 0.000 0.220 275 Q C 1.462 177.493 176.000 0.051 0.000 0.981 275 Q CA 1.672 57.496 55.803 0.035 0.000 0.939 275 Q CB 0.014 28.780 28.738 0.046 0.000 0.982 275 Q HN 0.870 nan 8.270 nan 0.000 0.550 276 H N -1.898 117.111 119.070 -0.103 0.000 2.067 276 H HA 0.016 4.577 4.556 0.008 0.000 0.220 276 H C 0.549 175.815 175.328 -0.103 0.000 0.883 276 H CA 0.138 56.083 56.048 -0.172 0.000 1.042 276 H CB -0.242 29.253 29.762 -0.446 0.000 1.305 276 H HN 0.221 nan 8.280 nan 0.000 0.430 277 Y N 0.397 120.640 120.300 -0.095 0.000 2.751 277 Y HA 0.011 4.567 4.550 0.010 0.000 0.310 277 Y C 1.010 176.849 175.900 -0.102 0.000 1.176 277 Y CA 0.733 58.770 58.100 -0.104 0.000 1.360 277 Y CB 0.138 38.571 38.460 -0.044 0.000 0.999 277 Y HN 0.325 nan 8.280 nan 0.000 0.532 278 L N -1.012 120.150 121.223 -0.100 0.000 3.039 278 L HA 0.236 4.582 4.340 0.011 0.000 0.269 278 L C 1.480 178.263 176.870 -0.147 0.000 1.169 278 L CA 0.281 55.049 54.840 -0.120 0.000 0.986 278 L CB 0.128 42.160 42.059 -0.045 0.000 1.377 278 L HN -0.091 nan 8.230 nan 0.000 0.575 279 K N -1.225 119.066 120.400 -0.181 0.000 2.370 279 K HA 0.101 4.428 4.320 0.011 0.000 0.194 279 K C 1.613 178.074 176.600 -0.232 0.000 1.070 279 K CA 1.038 57.221 56.287 -0.175 0.000 0.998 279 K CB 0.613 33.035 32.500 -0.131 0.000 0.911 279 K HN 0.253 nan 8.250 nan 0.000 0.533 280 V N -0.812 118.901 119.914 -0.335 0.000 2.599 280 V HA 0.085 4.212 4.120 0.011 0.000 0.245 280 V C 0.384 176.310 176.094 -0.281 0.000 1.046 280 V CA 0.279 62.388 62.300 -0.318 0.000 1.065 280 V CB -0.237 31.356 31.823 -0.384 0.000 0.703 280 V HN 0.020 nan 8.190 nan 0.000 0.464 281 E N 2.248 122.238 120.200 -0.350 0.000 2.328 281 E HA 0.143 4.500 4.350 0.011 0.000 0.265 281 E C 0.132 176.610 176.600 -0.203 0.000 1.057 281 E CA 0.229 56.444 56.400 -0.310 0.000 0.916 281 E CB 1.026 30.496 29.700 -0.382 0.000 0.993 281 E HN 0.396 nan 8.360 nan 0.000 0.446 282 S N 3.360 118.967 115.700 -0.155 0.000 3.944 282 S HA -0.057 4.420 4.470 0.011 0.000 0.215 282 S C 0.692 175.231 174.600 -0.102 0.000 1.220 282 S CA 0.431 58.561 58.200 -0.117 0.000 0.950 282 S CB -0.317 62.828 63.200 -0.092 0.000 1.615 282 S HN 0.391 nan 8.310 nan 0.000 0.466 283 Q N 1.723 121.458 119.800 -0.108 0.000 2.141 283 Q HA 0.204 4.551 4.340 0.011 0.000 0.295 283 Q C -2.243 173.706 176.000 -0.085 0.000 0.870 283 Q CA -1.162 54.586 55.803 -0.091 0.000 1.096 283 Q CB 0.522 29.204 28.738 -0.094 0.000 1.288 283 Q HN 0.269 nan 8.270 nan 0.000 0.418 284 P HA -0.121 nan 4.420 nan 0.000 0.226 284 P C 0.949 178.209 177.300 -0.068 0.000 1.146 284 P CA 1.234 64.290 63.100 -0.074 0.000 0.773 284 P CB 0.140 31.801 31.700 -0.066 0.000 0.772 285 A N 0.251 123.032 122.820 -0.065 0.000 1.870 285 A HA -0.311 4.016 4.320 0.011 0.000 0.219 285 A C 2.387 179.930 177.584 -0.069 0.000 1.224 285 A CA 2.410 54.410 52.037 -0.062 0.000 0.650 285 A CB -1.197 17.769 19.000 -0.057 0.000 0.836 285 A HN 0.050 nan 8.150 nan 0.000 0.454 286 R N -0.801 119.657 120.500 -0.070 0.000 2.062 286 R HA 0.065 4.411 4.340 0.011 0.000 0.231 286 R C 2.470 178.718 176.300 -0.085 0.000 1.136 286 R CA 1.749 57.804 56.100 -0.075 0.000 0.948 286 R CB -0.966 29.294 30.300 -0.067 0.000 0.845 286 R HN 0.493 nan 8.270 nan 0.000 0.430 287 A N 0.436 123.208 122.820 -0.080 0.000 1.881 287 A HA -0.231 4.096 4.320 0.011 0.000 0.219 287 A C 2.196 179.721 177.584 -0.098 0.000 1.215 287 A CA 2.320 54.309 52.037 -0.080 0.000 0.648 287 A CB -1.348 17.612 19.000 -0.067 0.000 0.832 287 A HN 0.465 nan 8.150 nan 0.000 0.455 288 A N -1.533 121.232 122.820 -0.093 0.000 2.239 288 A HA 0.202 4.529 4.320 0.011 0.000 0.209 288 A C 2.105 179.608 177.584 -0.134 0.000 1.171 288 A CA 1.573 53.545 52.037 -0.108 0.000 0.768 288 A CB -0.524 18.426 19.000 -0.084 0.000 0.790 288 A HN 0.501 nan 8.150 nan 0.000 0.478 289 S N -0.684 114.938 115.700 -0.131 0.000 2.398 289 S HA 0.074 4.551 4.470 0.011 0.000 0.220 289 S C 1.828 176.315 174.600 -0.187 0.000 1.046 289 S CA 0.579 58.693 58.200 -0.143 0.000 0.953 289 S CB -0.307 62.826 63.200 -0.112 0.000 0.856 289 S HN 0.506 nan 8.310 nan 0.000 0.506 290 I N 1.612 122.074 120.570 -0.181 0.000 2.099 290 I HA -0.226 3.951 4.170 0.011 0.000 0.239 290 I C 2.437 178.345 176.117 -0.349 0.000 1.066 290 I CA 1.719 62.879 61.300 -0.233 0.000 1.324 290 I CB -0.848 37.043 38.000 -0.182 0.000 1.037 290 I HN 0.341 nan 8.210 nan 0.000 0.401 291 T N 0.286 114.655 114.554 -0.308 0.000 2.737 291 T HA -0.220 4.137 4.350 0.011 0.000 0.269 291 T C 2.060 176.443 174.700 -0.529 0.000 1.040 291 T CA 1.075 62.941 62.100 -0.390 0.000 1.142 291 T CB -0.297 68.445 68.868 -0.209 0.000 0.861 291 T HN 0.180 nan 8.240 nan 0.000 0.456 292 R N 1.067 121.321 120.500 -0.409 0.000 2.096 292 R HA 0.085 4.432 4.340 0.011 0.000 0.235 292 R C 2.617 178.642 176.300 -0.458 0.000 1.127 292 R CA 1.536 57.384 56.100 -0.420 0.000 0.968 292 R CB -0.970 29.164 30.300 -0.277 0.000 0.861 292 R HN 0.479 nan 8.270 nan 0.000 0.440 293 A N 0.003 122.565 122.820 -0.430 0.000 1.855 293 A HA -0.098 4.229 4.320 0.011 0.000 0.215 293 A C 2.246 179.484 177.584 -0.577 0.000 1.191 293 A CA 1.763 53.555 52.037 -0.409 0.000 0.613 293 A CB -0.583 18.223 19.000 -0.324 0.000 0.829 293 A HN 0.356 nan 8.150 nan 0.000 0.442 294 S N 0.203 115.370 115.700 -0.889 0.000 2.420 294 S HA -0.197 4.279 4.470 0.011 0.000 0.237 294 S C 1.740 175.625 174.600 -1.191 0.000 1.023 294 S CA 1.413 58.767 58.200 -1.409 0.000 0.991 294 S CB -0.406 61.330 63.200 -2.440 0.000 0.792 294 S HN 0.606 nan 8.310 nan 0.000 0.488 295 R N 0.028 119.969 120.500 -0.932 0.000 2.341 295 R HA 0.080 4.427 4.340 0.011 0.000 0.213 295 R C 1.103 177.264 176.300 -0.232 0.000 1.082 295 R CA 0.641 56.423 56.100 -0.529 0.000 1.017 295 R CB -0.115 29.656 30.300 -0.883 0.000 0.860 295 R HN 0.345 nan 8.270 nan 0.000 0.473 296 I N -1.438 118.956 120.570 -0.293 0.000 3.739 296 I HA 0.124 4.301 4.170 0.011 0.000 0.272 296 I C 2.099 178.146 176.117 -0.117 0.000 1.167 296 I CA 0.532 61.742 61.300 -0.149 0.000 1.386 296 I CB -1.072 36.853 38.000 -0.124 0.000 1.490 296 I HN -0.013 nan 8.210 nan 0.000 0.452 297 A N 1.408 124.124 122.820 -0.173 0.000 1.896 297 A HA -0.265 4.062 4.320 0.011 0.000 0.220 297 A C 2.319 179.982 177.584 0.132 0.000 1.206 297 A CA 1.990 53.996 52.037 -0.053 0.000 0.647 297 A CB -1.270 17.652 19.000 -0.130 0.000 0.828 297 A HN 0.359 nan 8.150 nan 0.000 0.455 298 F N 0.021 119.816 119.950 -0.258 0.000 2.014 298 F HA -0.132 4.401 4.527 0.012 0.000 0.295 298 F C -0.022 175.714 175.800 -0.108 0.000 1.145 298 F CA 1.369 59.204 58.000 -0.275 0.000 1.178 298 F CB -1.340 37.385 39.000 -0.457 0.000 0.972 298 F HN 0.188 nan 8.300 nan 0.000 0.476 299 P HA -0.159 nan 4.420 nan 0.000 0.216 299 P C 1.642 179.139 177.300 0.328 0.000 1.150 299 P CA 1.347 64.533 63.100 0.143 0.000 0.843 299 P CB -0.105 31.598 31.700 0.004 0.000 0.787 300 V N -0.486 119.551 119.914 0.204 0.000 2.244 300 V HA -0.183 3.944 4.120 0.011 0.000 0.244 300 V C 2.409 178.661 176.094 0.264 0.000 1.042 300 V CA 1.827 64.243 62.300 0.193 0.000 1.006 300 V CB -1.337 30.549 31.823 0.105 0.000 0.641 300 V HN -0.055 nan 8.190 nan 0.000 0.446 301 V N -0.520 119.568 119.914 0.291 0.000 2.867 301 V HA -0.232 3.894 4.120 0.011 0.000 0.260 301 V C 2.023 178.456 176.094 0.566 0.000 1.099 301 V CA 1.983 64.480 62.300 0.328 0.000 1.122 301 V CB -0.941 31.015 31.823 0.223 0.000 0.708 301 V HN 0.544 nan 8.190 nan 0.000 0.490 302 F N 0.551 120.854 119.950 0.589 0.000 2.094 302 F HA -0.042 4.492 4.527 0.012 0.000 0.291 302 F C 2.079 177.999 175.800 0.201 0.000 1.109 302 F CA 1.701 59.948 58.000 0.411 0.000 1.221 302 F CB -0.245 39.071 39.000 0.526 0.000 1.014 302 F HN 0.067 nan 8.300 nan 0.000 0.473 303 L N -0.227 121.213 121.223 0.362 0.000 2.187 303 L HA -0.182 4.164 4.340 0.011 0.000 0.213 303 L C 2.023 178.926 176.870 0.055 0.000 1.100 303 L CA 1.099 56.038 54.840 0.166 0.000 0.765 303 L CB -0.369 41.829 42.059 0.232 0.000 0.904 303 L HN 0.337 nan 8.230 nan 0.000 0.437 304 L N -0.442 120.840 121.223 0.100 0.000 2.068 304 L HA -0.013 4.333 4.340 0.011 0.000 0.204 304 L C 2.548 179.430 176.870 0.019 0.000 1.076 304 L CA 1.706 56.583 54.840 0.063 0.000 0.753 304 L CB -0.510 41.608 42.059 0.098 0.000 0.910 304 L HN 0.231 nan 8.230 nan 0.000 0.439 305 A N -1.261 121.573 122.820 0.023 0.000 2.168 305 A HA -0.141 4.186 4.320 0.011 0.000 0.215 305 A C 1.926 179.413 177.584 -0.162 0.000 1.152 305 A CA 1.598 53.618 52.037 -0.028 0.000 0.716 305 A CB -0.691 18.339 19.000 0.050 0.000 0.794 305 A HN 0.545 nan 8.150 nan 0.000 0.465 306 N N -0.588 117.957 118.700 -0.258 0.000 2.305 306 N HA 0.133 4.880 4.740 0.011 0.000 0.179 306 N C 1.432 176.879 175.510 -0.104 0.000 1.019 306 N CA 0.640 53.524 53.050 -0.276 0.000 0.869 306 N CB -0.154 38.083 38.487 -0.418 0.000 1.000 306 N HN 0.420 nan 8.380 nan 0.000 0.431 307 I N 0.484 121.015 120.570 -0.064 0.000 2.361 307 I HA -0.204 3.972 4.170 0.011 0.000 0.251 307 I C 1.154 177.294 176.117 0.039 0.000 1.133 307 I CA 0.524 61.819 61.300 -0.008 0.000 1.413 307 I CB 0.009 37.999 38.000 -0.016 0.000 1.073 307 I HN 0.187 nan 8.210 nan 0.000 0.424 308 I N -0.402 120.178 120.570 0.016 0.000 2.193 308 I HA -0.216 3.961 4.170 0.011 0.000 0.240 308 I C 2.376 178.542 176.117 0.082 0.000 1.084 308 I CA 1.420 62.754 61.300 0.057 0.000 1.365 308 I CB -1.221 36.794 38.000 0.025 0.000 1.064 308 I HN 0.157 nan 8.210 nan 0.000 0.410 309 L N 1.124 122.339 121.223 -0.014 0.000 1.988 309 L HA -0.104 4.243 4.340 0.011 0.000 0.207 309 L C 2.683 179.556 176.870 0.004 0.000 1.071 309 L CA 2.217 57.002 54.840 -0.091 0.000 0.744 309 L CB -1.059 40.902 42.059 -0.164 0.000 0.893 309 L HN 0.232 nan 8.230 nan 0.000 0.433 310 A N -0.821 122.054 122.820 0.090 0.000 1.896 310 A HA -0.368 3.959 4.320 0.011 0.000 0.220 310 A C 2.331 179.979 177.584 0.106 0.000 1.206 310 A CA 2.486 54.590 52.037 0.112 0.000 0.647 310 A CB -1.425 17.553 19.000 -0.036 0.000 0.828 310 A HN 0.540 nan 8.150 nan 0.000 0.455 311 F N -0.263 119.694 119.950 0.012 0.000 2.216 311 F HA -0.077 4.457 4.527 0.011 0.000 0.300 311 F C 1.665 177.557 175.800 0.153 0.000 1.085 311 F CA 1.472 59.515 58.000 0.070 0.000 1.326 311 F CB -0.154 38.867 39.000 0.035 0.000 1.027 311 F HN 0.185 nan 8.300 nan 0.000 0.497 312 L N -0.745 120.515 121.223 0.062 0.000 2.362 312 L HA -0.104 4.243 4.340 0.011 0.000 0.219 312 L C 1.347 178.332 176.870 0.192 0.000 1.134 312 L CA 1.554 56.387 54.840 -0.012 0.000 0.807 312 L CB -1.001 41.032 42.059 -0.043 0.000 0.927 312 L HN 0.144 nan 8.230 nan 0.000 0.447 313 F N -2.764 117.284 119.950 0.164 0.000 2.490 313 F HA 0.146 4.679 4.527 0.011 0.000 0.280 313 F C 1.931 177.858 175.800 0.210 0.000 1.030 313 F CA 0.306 58.465 58.000 0.265 0.000 1.367 313 F CB -0.664 38.628 39.000 0.487 0.000 1.131 313 F HN -0.070 nan 8.300 nan 0.000 0.632 314 F N 0.006 119.983 119.950 0.045 0.000 2.274 314 F HA 0.249 4.783 4.527 0.011 0.000 0.288 314 F C 2.628 178.354 175.800 -0.123 0.000 1.069 314 F CA 0.955 58.907 58.000 -0.080 0.000 1.343 314 F CB -1.511 37.404 39.000 -0.142 0.000 1.089 314 F HN -0.067 nan 8.300 nan 0.000 0.517 315 G N -1.034 107.764 108.800 -0.004 0.000 2.509 315 G HA2 -0.144 3.823 3.960 0.011 0.000 0.218 315 G HA3 -0.144 3.823 3.960 0.011 0.000 0.218 315 G C 0.282 175.033 174.900 -0.248 0.000 1.124 315 G CA 0.471 45.466 45.100 -0.175 0.000 0.776 315 G HN 0.219 nan 8.290 nan 0.000 0.547 316 F N 0.000 119.714 119.950 -0.393 0.000 2.286 316 F HA 0.000 4.534 4.527 0.011 0.000 0.279 316 F CA 0.000 57.854 58.000 -0.244 0.000 1.383 316 F CB 0.000 38.840 39.000 -0.267 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574