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 3dsq_1_A DATA FIRST_RESID 8 DATA SEQUENCE PPLSSFWTKV QYQRLKELNA SGEQLEMGFS DALSRDRAFQ GIEHQLMSQG DATA SEQUENCE KRHLEQLRTV KHRPALLELE EKLAKALHQQ GFVQVVTPTI ITKSALAKMT DATA SEQUENCE IGEXXPLFSQ VFWLDGKKCL RPMLAPNLYT LWRELERLWD KPIRIFEIGT DATA SEQUENCE CYRKESQGAQ HLNEFTMLNL TELGTPLEER HQRLEDMARW VLEAAGIREF DATA SEQUENCE ELVTESSVVY GDTVDVMKGD LELASGAMGP HFLDEKWEIF DPWVGLGFGL DATA SEQUENCE ERLLMIREGT QHVQSMARSL SYLDGVRLNI 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.273 177.300 -0.046 0.000 1.155 8 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 8 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 9 P HA 0.192 nan 4.420 nan 0.000 0.261 9 P C -0.264 176.974 177.300 -0.103 0.000 1.203 9 P CA 0.598 63.663 63.100 -0.058 0.000 0.767 9 P CB 0.267 31.944 31.700 -0.039 0.000 0.785 10 L N 2.209 123.343 121.223 -0.147 0.000 3.512 10 L HA -0.200 4.154 4.340 0.023 0.000 0.446 10 L C 1.057 177.650 176.870 -0.461 0.000 1.290 10 L CA 1.565 56.241 54.840 -0.273 0.000 0.871 10 L CB -3.145 38.762 42.059 -0.254 0.000 1.767 10 L HN 0.605 nan 8.230 nan 0.000 0.855 11 S N -4.040 111.427 115.700 -0.388 0.000 2.583 11 S HA 0.440 4.924 4.470 0.023 0.000 0.239 11 S C 0.631 174.879 174.600 -0.586 0.000 0.966 11 S CA 0.062 57.998 58.200 -0.441 0.000 0.973 11 S CB 0.483 63.619 63.200 -0.108 0.000 0.794 11 S HN 0.340 nan 8.310 nan 0.000 0.463 12 S N 1.778 117.060 115.700 -0.696 0.000 2.474 12 S HA 0.685 5.169 4.470 0.023 0.000 0.321 12 S C -0.816 173.399 174.600 -0.642 0.000 1.080 12 S CA -0.606 57.349 58.200 -0.409 0.000 1.106 12 S CB 0.272 63.401 63.200 -0.119 0.000 0.984 12 S HN 0.423 nan 8.310 nan 0.000 0.464 13 F N 0.078 119.974 119.950 -0.091 0.000 2.572 13 F HA 0.552 5.092 4.527 0.023 0.000 0.342 13 F C 0.134 175.925 175.800 -0.015 0.000 1.064 13 F CA -1.544 56.332 58.000 -0.208 0.000 1.008 13 F CB 0.697 39.595 39.000 -0.170 0.000 1.303 13 F HN 0.520 nan 8.300 nan 0.000 0.492 14 W N 0.879 122.431 121.300 0.419 0.000 2.293 14 W HA 0.213 4.886 4.660 0.022 0.000 0.342 14 W C 0.391 177.036 176.519 0.210 0.000 1.274 14 W CA -0.387 57.157 57.345 0.332 0.000 1.290 14 W CB -0.038 29.677 29.460 0.426 0.000 1.176 14 W HN 0.246 nan 8.180 nan 0.000 0.570 15 T N 2.139 116.934 114.554 0.401 0.000 2.788 15 T HA -0.005 4.359 4.350 0.023 0.000 0.287 15 T C 1.484 176.309 174.700 0.208 0.000 1.007 15 T CA -0.589 61.635 62.100 0.208 0.000 1.005 15 T CB 1.159 70.085 68.868 0.097 0.000 1.012 15 T HN 0.472 nan 8.240 nan 0.000 0.530 16 K N 0.543 121.021 120.400 0.130 0.000 2.020 16 K HA -0.138 4.196 4.320 0.023 0.000 0.212 16 K C 1.972 178.665 176.600 0.154 0.000 1.050 16 K CA 1.640 58.005 56.287 0.131 0.000 0.929 16 K CB -0.474 32.074 32.500 0.079 0.000 0.714 16 K HN 0.364 nan 8.250 nan 0.000 0.443 17 V N 1.588 121.548 119.914 0.078 0.000 2.287 17 V HA -0.274 3.859 4.120 0.023 0.000 0.248 17 V C 2.390 178.486 176.094 0.002 0.000 1.053 17 V CA 2.057 64.375 62.300 0.030 0.000 1.027 17 V CB -0.620 31.182 31.823 -0.035 0.000 0.646 17 V HN 0.446 nan 8.190 nan 0.000 0.447 18 Q N -1.440 118.317 119.800 -0.072 0.000 2.167 18 Q HA -0.217 4.137 4.340 0.023 0.000 0.202 18 Q C 2.163 178.207 176.000 0.074 0.000 0.970 18 Q CA 1.958 57.658 55.803 -0.171 0.000 0.855 18 Q CB -0.280 28.304 28.738 -0.258 0.000 0.911 18 Q HN 0.770 nan 8.270 nan 0.000 0.438 19 Y N 1.614 121.951 120.300 0.061 0.000 2.163 19 Y HA -0.200 4.365 4.550 0.024 0.000 0.288 19 Y C 2.159 178.092 175.900 0.054 0.000 1.136 19 Y CA 1.610 59.753 58.100 0.071 0.000 1.147 19 Y CB 0.136 38.702 38.460 0.177 0.000 0.987 19 Y HN 0.062 nan 8.280 nan 0.000 0.509 20 Q N -0.618 119.299 119.800 0.196 0.000 2.079 20 Q HA -0.221 4.133 4.340 0.023 0.000 0.200 20 Q C 2.291 178.347 176.000 0.094 0.000 0.974 20 Q CA 1.496 57.389 55.803 0.151 0.000 0.840 20 Q CB -0.254 28.594 28.738 0.183 0.000 0.898 20 Q HN 0.215 nan 8.270 nan 0.000 0.430 21 R N 1.413 121.968 120.500 0.091 0.000 2.073 21 R HA -0.110 4.244 4.340 0.023 0.000 0.234 21 R C 1.969 178.281 176.300 0.020 0.000 1.134 21 R CA 1.444 57.603 56.100 0.097 0.000 0.952 21 R CB -0.675 29.753 30.300 0.214 0.000 0.850 21 R HN 0.241 nan 8.270 nan 0.000 0.433 22 L N 0.270 121.457 121.223 -0.060 0.000 2.131 22 L HA -0.099 4.255 4.340 0.023 0.000 0.210 22 L C 2.527 179.284 176.870 -0.189 0.000 1.092 22 L CA 1.643 56.366 54.840 -0.195 0.000 0.759 22 L CB -0.436 41.399 42.059 -0.374 0.000 0.903 22 L HN 0.232 nan 8.230 nan 0.000 0.435 23 K N 0.558 120.832 120.400 -0.210 0.000 2.057 23 K HA -0.179 4.155 4.320 0.023 0.000 0.206 23 K C 1.929 178.508 176.600 -0.034 0.000 1.050 23 K CA 1.301 57.450 56.287 -0.230 0.000 0.935 23 K CB 0.078 32.406 32.500 -0.286 0.000 0.715 23 K HN 0.301 nan 8.250 nan 0.000 0.439 24 E N 0.348 120.639 120.200 0.152 0.000 2.150 24 E HA -0.146 4.218 4.350 0.023 0.000 0.193 24 E C 1.589 178.298 176.600 0.181 0.000 0.985 24 E CA 0.896 57.483 56.400 0.311 0.000 0.814 24 E CB 0.007 29.810 29.700 0.172 0.000 0.752 24 E HN 0.341 nan 8.360 nan 0.000 0.466 25 L N 0.971 122.217 121.223 0.038 0.000 2.599 25 L HA 0.027 4.381 4.340 0.023 0.000 0.230 25 L C -0.073 176.779 176.870 -0.031 0.000 1.141 25 L CA -0.140 54.691 54.840 -0.015 0.000 0.877 25 L CB -0.396 41.615 42.059 -0.079 0.000 1.009 25 L HN 0.124 nan 8.230 nan 0.000 0.447 26 N N 0.604 119.288 118.700 -0.026 0.000 2.727 26 N HA -0.149 4.605 4.740 0.023 0.000 0.251 26 N C 0.198 175.655 175.510 -0.088 0.000 1.040 26 N CA 0.836 53.848 53.050 -0.064 0.000 0.712 26 N CB -0.844 37.612 38.487 -0.051 0.000 0.912 26 N HN 0.389 nan 8.380 nan 0.000 0.545 27 A N 0.255 123.006 122.820 -0.114 0.000 2.425 27 A HA 0.346 4.680 4.320 0.023 0.000 0.242 27 A C 1.630 179.172 177.584 -0.071 0.000 1.077 27 A CA 0.433 52.409 52.037 -0.101 0.000 0.781 27 A CB 0.257 19.173 19.000 -0.141 0.000 1.020 27 A HN 0.659 nan 8.150 nan 0.000 0.494 28 S N 1.326 117.008 115.700 -0.031 0.000 2.440 28 S HA 0.135 4.619 4.470 0.023 0.000 0.238 28 S C 1.600 176.201 174.600 0.003 0.000 1.010 28 S CA 1.627 59.821 58.200 -0.011 0.000 0.972 28 S CB -0.526 62.681 63.200 0.012 0.000 0.774 28 S HN 2.635 nan 8.310 nan 0.000 0.501 29 G N 0.875 109.686 108.800 0.017 0.000 2.490 29 G HA2 -0.317 3.656 3.960 0.023 0.000 0.214 29 G HA3 -0.317 3.656 3.960 0.023 0.000 0.214 29 G C 0.756 175.716 174.900 0.099 0.000 1.151 29 G CA 0.406 45.532 45.100 0.044 0.000 0.684 29 G HN 0.500 nan 8.290 nan 0.000 0.518 30 E N 0.999 121.248 120.200 0.082 0.000 2.047 30 E HA 0.033 4.397 4.350 0.023 0.000 0.191 30 E C 2.581 179.274 176.600 0.154 0.000 0.987 30 E CA 1.820 58.276 56.400 0.093 0.000 0.799 30 E CB -0.338 29.401 29.700 0.066 0.000 0.752 30 E HN 0.731 nan 8.360 nan 0.000 0.449 31 Q N -0.034 119.869 119.800 0.171 0.000 2.181 31 Q HA -0.118 4.236 4.340 0.023 0.000 0.205 31 Q C 2.071 178.386 176.000 0.525 0.000 0.980 31 Q CA 0.931 56.908 55.803 0.290 0.000 0.862 31 Q CB -0.163 28.688 28.738 0.187 0.000 0.905 31 Q HN 0.308 nan 8.270 nan 0.000 0.429 32 L N 0.378 121.824 121.223 0.370 0.000 2.376 32 L HA -0.099 4.255 4.340 0.023 0.000 0.219 32 L C 1.587 178.852 176.870 0.659 0.000 1.133 32 L CA 0.574 55.719 54.840 0.508 0.000 0.816 32 L CB 0.024 42.187 42.059 0.172 0.000 0.933 32 L HN 0.144 nan 8.230 nan 0.000 0.449 33 E N -0.505 119.918 120.200 0.371 0.000 2.498 33 E HA 0.191 4.555 4.350 0.023 0.000 0.203 33 E C 0.534 177.201 176.600 0.111 0.000 1.013 33 E CA -0.067 56.458 56.400 0.208 0.000 0.927 33 E CB 0.376 30.145 29.700 0.115 0.000 1.012 33 E HN 0.416 nan 8.360 nan 0.000 0.482 34 M N 0.693 120.313 119.600 0.034 0.000 2.250 34 M HA 0.123 4.617 4.480 0.023 0.000 0.337 34 M C 0.869 176.732 176.300 -0.728 0.000 1.161 34 M CA 0.599 55.719 55.300 -0.300 0.000 1.088 34 M CB 0.441 32.888 32.600 -0.255 0.000 1.639 34 M HN -0.091 nan 8.290 nan 0.000 0.447 35 G N 1.774 110.044 108.800 -0.884 0.000 2.511 35 G HA2 0.832 4.806 3.960 0.023 0.000 0.318 35 G HA3 0.832 4.806 3.960 0.023 0.000 0.318 35 G C -1.570 172.475 174.900 -1.425 0.000 1.210 35 G CA -0.538 43.834 45.100 -1.214 0.000 0.969 35 G HN 0.552 nan 8.290 nan 0.000 0.484 36 F N -1.220 118.417 119.950 -0.522 0.000 2.650 36 F HA 0.530 5.070 4.527 0.023 0.000 0.320 36 F C 1.363 177.007 175.800 -0.260 0.000 1.091 36 F CA -0.859 56.952 58.000 -0.315 0.000 0.962 36 F CB 1.943 40.782 39.000 -0.267 0.000 1.363 36 F HN 0.403 nan 8.300 nan 0.000 0.482 37 S N -0.915 114.822 115.700 0.061 0.000 2.461 37 S HA 0.051 4.535 4.470 0.023 0.000 0.228 37 S C -0.543 174.048 174.600 -0.014 0.000 1.005 37 S CA 1.218 59.413 58.200 -0.008 0.000 0.942 37 S CB -0.761 62.443 63.200 0.007 0.000 0.776 37 S HN 0.773 nan 8.310 nan 0.000 0.514 38 D N -2.726 117.678 120.400 0.008 0.000 2.738 38 D HA 0.504 5.158 4.640 0.023 0.000 0.308 38 D C 0.360 176.657 176.300 -0.005 0.000 1.311 38 D CA -0.158 53.837 54.000 -0.008 0.000 0.799 38 D CB 0.452 41.246 40.800 -0.011 0.000 1.332 38 D HN -0.106 nan 8.370 nan 0.000 0.441 39 A N -0.398 122.419 122.820 -0.005 0.000 1.969 39 A HA 0.009 4.343 4.320 0.023 0.000 0.218 39 A C 1.950 179.526 177.584 -0.013 0.000 1.169 39 A CA 1.153 53.192 52.037 0.002 0.000 0.635 39 A CB -0.891 18.114 19.000 0.009 0.000 0.810 39 A HN 0.527 nan 8.150 nan 0.000 0.445 40 L N -0.668 120.542 121.223 -0.022 0.000 2.095 40 L HA -0.085 4.269 4.340 0.023 0.000 0.204 40 L C 2.693 179.524 176.870 -0.065 0.000 1.080 40 L CA 1.305 56.127 54.840 -0.029 0.000 0.759 40 L CB -0.487 41.560 42.059 -0.020 0.000 0.914 40 L HN 0.298 nan 8.230 nan 0.000 0.439 41 S N -0.346 115.300 115.700 -0.089 0.000 2.423 41 S HA -0.158 4.326 4.470 0.023 0.000 0.231 41 S C 1.971 176.330 174.600 -0.402 0.000 1.014 41 S CA 0.986 59.089 58.200 -0.161 0.000 0.965 41 S CB -0.254 62.890 63.200 -0.093 0.000 0.785 41 S HN 0.353 nan 8.310 nan 0.000 0.495 42 R N 1.611 121.878 120.500 -0.388 0.000 2.061 42 R HA -0.116 4.238 4.340 0.023 0.000 0.230 42 R C 1.309 177.498 176.300 -0.185 0.000 1.140 42 R CA 1.802 57.534 56.100 -0.614 0.000 0.940 42 R CB -0.454 29.798 30.300 -0.081 0.000 0.839 42 R HN 0.243 nan 8.270 nan 0.000 0.429 43 D N 0.648 121.045 120.400 -0.006 0.000 2.158 43 D HA -0.214 4.440 4.640 0.023 0.000 0.197 43 D C 2.014 178.390 176.300 0.127 0.000 0.995 43 D CA 1.720 55.788 54.000 0.113 0.000 0.846 43 D CB -0.292 40.541 40.800 0.054 0.000 0.941 43 D HN 0.364 nan 8.370 nan 0.000 0.456 44 R N 1.432 121.933 120.500 0.002 0.000 2.115 44 R HA 0.052 4.406 4.340 0.023 0.000 0.230 44 R C 1.996 178.294 176.300 -0.004 0.000 1.111 44 R CA 1.727 57.825 56.100 -0.002 0.000 0.976 44 R CB -0.814 29.460 30.300 -0.043 0.000 0.870 44 R HN 0.069 nan 8.270 nan 0.000 0.445 45 A N 0.371 123.135 122.820 -0.094 0.000 1.897 45 A HA -0.020 4.314 4.320 0.023 0.000 0.215 45 A C 2.046 179.750 177.584 0.200 0.000 1.181 45 A CA 1.060 53.077 52.037 -0.033 0.000 0.620 45 A CB -0.804 17.922 19.000 -0.457 0.000 0.821 45 A HN 0.453 nan 8.150 nan 0.000 0.443 46 F N 0.968 121.027 119.950 0.181 0.000 2.025 46 F HA -0.294 4.247 4.527 0.024 0.000 0.297 46 F C 2.465 178.261 175.800 -0.007 0.000 1.132 46 F CA 2.511 60.549 58.000 0.064 0.000 1.191 46 F CB -0.757 38.293 39.000 0.083 0.000 0.963 46 F HN 0.326 nan 8.300 nan 0.000 0.481 47 Q N -0.039 119.759 119.800 -0.004 0.000 2.133 47 Q HA -0.199 4.155 4.340 0.023 0.000 0.208 47 Q C 2.480 178.399 176.000 -0.136 0.000 0.991 47 Q CA 1.616 57.355 55.803 -0.106 0.000 0.867 47 Q CB -0.923 27.846 28.738 0.052 0.000 0.911 47 Q HN 0.668 nan 8.270 nan 0.000 0.417 48 G N 0.671 109.435 108.800 -0.061 0.000 2.404 48 G HA2 -0.195 3.779 3.960 0.023 0.000 0.215 48 G HA3 -0.195 3.779 3.960 0.023 0.000 0.215 48 G C 1.389 176.263 174.900 -0.043 0.000 1.174 48 G CA 0.560 45.649 45.100 -0.019 0.000 0.780 48 G HN 0.235 nan 8.290 nan 0.000 0.537 49 I N 0.524 121.041 120.570 -0.087 0.000 2.315 49 I HA -0.107 4.077 4.170 0.023 0.000 0.248 49 I C 2.631 178.606 176.117 -0.237 0.000 1.117 49 I CA 1.321 62.553 61.300 -0.114 0.000 1.404 49 I CB -0.179 37.782 38.000 -0.066 0.000 1.071 49 I HN 0.331 nan 8.210 nan 0.000 0.419 50 E N 0.862 120.803 120.200 -0.431 0.000 2.031 50 E HA -0.331 4.033 4.350 0.023 0.000 0.193 50 E C 2.232 178.705 176.600 -0.211 0.000 0.994 50 E CA 1.595 57.731 56.400 -0.441 0.000 0.800 50 E CB -0.158 29.101 29.700 -0.735 0.000 0.752 50 E HN 0.490 nan 8.360 nan 0.000 0.447 51 H N 0.519 119.457 119.070 -0.220 0.000 2.422 51 H HA -0.118 4.453 4.556 0.025 0.000 0.298 51 H C 2.113 177.383 175.328 -0.098 0.000 1.098 51 H CA 2.180 58.151 56.048 -0.129 0.000 1.315 51 H CB 0.006 29.710 29.762 -0.097 0.000 1.382 51 H HN 0.234 nan 8.280 nan 0.000 0.523 52 Q N -0.250 119.471 119.800 -0.132 0.000 2.046 52 Q HA -0.096 4.258 4.340 0.023 0.000 0.200 52 Q C 2.232 178.139 176.000 -0.155 0.000 0.975 52 Q CA 1.477 57.198 55.803 -0.136 0.000 0.836 52 Q CB 0.037 28.738 28.738 -0.062 0.000 0.896 52 Q HN 0.535 nan 8.270 nan 0.000 0.428 53 L N -0.194 120.940 121.223 -0.149 0.000 2.141 53 L HA -0.157 4.197 4.340 0.023 0.000 0.209 53 L C 2.487 179.276 176.870 -0.134 0.000 1.094 53 L CA 0.784 55.545 54.840 -0.131 0.000 0.763 53 L CB -0.243 41.735 42.059 -0.135 0.000 0.908 53 L HN 0.341 nan 8.230 nan 0.000 0.437 54 M N -1.164 118.334 119.600 -0.170 0.000 2.175 54 M HA -0.184 4.310 4.480 0.023 0.000 0.264 54 M C 2.602 178.798 176.300 -0.173 0.000 1.063 54 M CA 1.634 56.842 55.300 -0.154 0.000 1.119 54 M CB -0.324 32.187 32.600 -0.147 0.000 1.377 54 M HN 0.192 nan 8.290 nan 0.000 0.415 55 S N 0.025 115.565 115.700 -0.266 0.000 2.383 55 S HA -0.215 4.269 4.470 0.023 0.000 0.227 55 S C 1.895 176.425 174.600 -0.116 0.000 1.026 55 S CA 1.500 59.566 58.200 -0.223 0.000 0.981 55 S CB -0.162 62.867 63.200 -0.285 0.000 0.818 55 S HN 0.504 nan 8.310 nan 0.000 0.472 56 Q N -0.072 119.664 119.800 -0.106 0.000 2.084 56 Q HA -0.050 4.304 4.340 0.023 0.000 0.202 56 Q C 2.150 178.137 176.000 -0.022 0.000 0.978 56 Q CA 1.620 57.388 55.803 -0.059 0.000 0.844 56 Q CB -0.751 27.945 28.738 -0.070 0.000 0.898 56 Q HN 0.679 nan 8.270 nan 0.000 0.426 57 G N 0.605 109.385 108.800 -0.033 0.000 2.402 57 G HA2 -0.240 3.734 3.960 0.023 0.000 0.216 57 G HA3 -0.240 3.734 3.960 0.023 0.000 0.216 57 G C 1.218 176.141 174.900 0.038 0.000 1.162 57 G CA 0.769 45.876 45.100 0.013 0.000 0.777 57 G HN 0.277 nan 8.290 nan 0.000 0.539 58 K N 0.122 120.516 120.400 -0.009 0.000 2.103 58 K HA -0.027 4.307 4.320 0.023 0.000 0.207 58 K C 2.659 179.257 176.600 -0.003 0.000 1.048 58 K CA 0.867 57.146 56.287 -0.012 0.000 0.930 58 K CB -0.121 32.357 32.500 -0.036 0.000 0.716 58 K HN 0.175 nan 8.250 nan 0.000 0.444 59 R N -0.430 120.073 120.500 0.005 0.000 2.115 59 R HA -0.096 4.257 4.340 0.023 0.000 0.226 59 R C 2.175 178.492 176.300 0.028 0.000 1.100 59 R CA 1.140 57.243 56.100 0.007 0.000 0.980 59 R CB -0.302 30.001 30.300 0.005 0.000 0.875 59 R HN 0.313 nan 8.270 nan 0.000 0.445 60 H N 1.063 120.112 119.070 -0.035 0.000 2.389 60 H HA 0.016 4.584 4.556 0.020 0.000 0.299 60 H C 1.822 177.131 175.328 -0.032 0.000 1.081 60 H CA 1.267 57.296 56.048 -0.030 0.000 1.345 60 H CB -0.063 29.685 29.762 -0.022 0.000 1.393 60 H HN 0.038 nan 8.280 nan 0.000 0.520 61 L N 0.081 121.283 121.223 -0.035 0.000 2.275 61 L HA -0.087 4.267 4.340 0.023 0.000 0.215 61 L C 2.189 178.993 176.870 -0.111 0.000 1.119 61 L CA 0.743 55.534 54.840 -0.083 0.000 0.790 61 L CB -0.169 41.878 42.059 -0.019 0.000 0.919 61 L HN 0.323 nan 8.230 nan 0.000 0.443 62 E N -0.064 120.080 120.200 -0.093 0.000 2.152 62 E HA -0.252 4.111 4.350 0.023 0.000 0.192 62 E C 1.998 178.516 176.600 -0.136 0.000 0.983 62 E CA 0.877 57.223 56.400 -0.090 0.000 0.818 62 E CB 0.010 29.675 29.700 -0.058 0.000 0.758 62 E HN 0.547 nan 8.360 nan 0.000 0.467 63 Q N 0.408 120.103 119.800 -0.175 0.000 2.167 63 Q HA -0.115 4.239 4.340 0.023 0.000 0.202 63 Q C 2.153 178.004 176.000 -0.250 0.000 0.970 63 Q CA 0.728 56.410 55.803 -0.202 0.000 0.855 63 Q CB 0.032 28.634 28.738 -0.226 0.000 0.911 63 Q HN 0.196 nan 8.270 nan 0.000 0.438 64 L N 0.756 121.820 121.223 -0.265 0.000 2.072 64 L HA -0.109 4.245 4.340 0.023 0.000 0.205 64 L C 2.332 179.057 176.870 -0.242 0.000 1.079 64 L CA 1.843 56.544 54.840 -0.231 0.000 0.752 64 L CB -0.736 41.214 42.059 -0.180 0.000 0.906 64 L HN 0.290 nan 8.230 nan 0.000 0.436 65 R N -0.462 119.924 120.500 -0.191 0.000 2.090 65 R HA -0.115 4.239 4.340 0.023 0.000 0.228 65 R C 1.928 178.086 176.300 -0.236 0.000 1.110 65 R CA 1.934 57.947 56.100 -0.146 0.000 0.973 65 R CB 0.046 30.302 30.300 -0.072 0.000 0.869 65 R HN 0.607 nan 8.270 nan 0.000 0.440 66 T N -4.162 110.228 114.554 -0.274 0.000 2.971 66 T HA 0.191 4.554 4.350 0.023 0.000 0.252 66 T C 1.410 175.920 174.700 -0.316 0.000 1.022 66 T CA 0.028 61.990 62.100 -0.231 0.000 0.980 66 T CB 0.676 69.489 68.868 -0.091 0.000 1.044 66 T HN -0.002 nan 8.240 nan 0.000 0.501 67 V N 1.091 120.782 119.914 -0.372 0.000 2.735 67 V HA 0.264 4.398 4.120 0.023 0.000 0.234 67 V C 2.450 178.398 176.094 -0.244 0.000 1.121 67 V CA 0.614 62.773 62.300 -0.236 0.000 1.160 67 V CB -0.088 31.650 31.823 -0.142 0.000 0.908 67 V HN 0.237 nan 8.190 nan 0.000 0.495 68 K N -1.020 119.225 120.400 -0.259 0.000 2.067 68 K HA 0.048 4.382 4.320 0.023 0.000 0.203 68 K C 0.814 177.390 176.600 -0.041 0.000 1.048 68 K CA 1.264 57.478 56.287 -0.122 0.000 0.954 68 K CB -0.067 32.372 32.500 -0.102 0.000 0.737 68 K HN 0.552 nan 8.250 nan 0.000 0.444 69 H N 0.140 119.188 119.070 -0.037 0.000 3.109 69 H HA -0.166 4.404 4.556 0.024 0.000 0.245 69 H C -0.665 174.649 175.328 -0.024 0.000 1.187 69 H CA 1.099 57.130 56.048 -0.028 0.000 1.136 69 H CB -1.170 28.579 29.762 -0.021 0.000 1.243 69 H HN 0.348 nan 8.280 nan 0.000 0.328 70 R N -1.621 118.901 120.500 0.037 0.000 2.664 70 R HA 0.426 4.780 4.340 0.023 0.000 0.260 70 R C -3.624 172.673 176.300 -0.005 0.000 1.062 70 R CA -1.859 54.255 56.100 0.023 0.000 0.902 70 R CB 1.827 32.146 30.300 0.032 0.000 1.258 70 R HN -0.114 nan 8.270 nan 0.000 0.465 71 P HA 0.085 nan 4.420 nan 0.000 0.276 71 P C 0.425 177.730 177.300 0.008 0.000 1.261 71 P CA -0.020 63.083 63.100 0.004 0.000 0.800 71 P CB 1.094 32.805 31.700 0.018 0.000 1.066 72 A N 1.096 123.928 122.820 0.021 0.000 1.927 72 A HA -0.231 4.103 4.320 0.023 0.000 0.220 72 A C 2.079 179.665 177.584 0.004 0.000 1.185 72 A CA 2.082 54.130 52.037 0.018 0.000 0.639 72 A CB -1.743 17.279 19.000 0.035 0.000 0.820 72 A HN 0.542 nan 8.150 nan 0.000 0.451 73 L N -0.275 120.950 121.223 0.003 0.000 2.012 73 L HA -0.146 4.208 4.340 0.023 0.000 0.210 73 L C 2.322 179.186 176.870 -0.009 0.000 1.073 73 L CA 1.883 56.719 54.840 -0.006 0.000 0.748 73 L CB -0.486 41.568 42.059 -0.008 0.000 0.891 73 L HN 0.437 nan 8.230 nan 0.000 0.431 74 L N -0.877 120.343 121.223 -0.004 0.000 2.141 74 L HA -0.169 4.185 4.340 0.023 0.000 0.209 74 L C 2.530 179.397 176.870 -0.004 0.000 1.094 74 L CA 1.447 56.285 54.840 -0.003 0.000 0.763 74 L CB -0.588 41.472 42.059 0.002 0.000 0.908 74 L HN 0.452 nan 8.230 nan 0.000 0.437 75 E N 0.736 120.933 120.200 -0.004 0.000 2.047 75 E HA -0.231 4.133 4.350 0.023 0.000 0.191 75 E C 2.377 178.966 176.600 -0.018 0.000 0.987 75 E CA 0.880 57.276 56.400 -0.007 0.000 0.799 75 E CB 0.045 29.742 29.700 -0.005 0.000 0.752 75 E HN 0.391 nan 8.360 nan 0.000 0.449 76 L N 0.857 122.066 121.223 -0.023 0.000 2.083 76 L HA -0.177 4.177 4.340 0.023 0.000 0.209 76 L C 2.093 178.932 176.870 -0.051 0.000 1.083 76 L CA 1.590 56.406 54.840 -0.041 0.000 0.752 76 L CB -0.289 41.746 42.059 -0.040 0.000 0.899 76 L HN 0.278 nan 8.230 nan 0.000 0.433 77 E N -0.275 119.905 120.200 -0.033 0.000 2.051 77 E HA -0.313 4.051 4.350 0.023 0.000 0.192 77 E C 1.955 178.541 176.600 -0.024 0.000 0.991 77 E CA 1.600 57.984 56.400 -0.026 0.000 0.799 77 E CB -0.054 29.640 29.700 -0.010 0.000 0.748 77 E HN 0.508 nan 8.360 nan 0.000 0.449 78 E N 1.014 121.204 120.200 -0.016 0.000 2.077 78 E HA -0.253 4.111 4.350 0.023 0.000 0.193 78 E C 2.020 178.597 176.600 -0.039 0.000 0.989 78 E CA 1.160 57.555 56.400 -0.009 0.000 0.800 78 E CB 0.110 29.812 29.700 0.004 0.000 0.746 78 E HN -0.103 nan 8.360 nan 0.000 0.452 79 K N 0.716 121.085 120.400 -0.051 0.000 2.026 79 K HA -0.108 4.225 4.320 0.023 0.000 0.208 79 K C 2.134 178.659 176.600 -0.125 0.000 1.048 79 K CA 1.269 57.513 56.287 -0.072 0.000 0.929 79 K CB -0.374 32.089 32.500 -0.062 0.000 0.713 79 K HN 0.173 nan 8.250 nan 0.000 0.439 80 L N -0.204 120.930 121.223 -0.149 0.000 1.994 80 L HA -0.174 4.180 4.340 0.023 0.000 0.208 80 L C 2.468 179.147 176.870 -0.317 0.000 1.071 80 L CA 1.406 56.104 54.840 -0.235 0.000 0.745 80 L CB -0.780 41.139 42.059 -0.233 0.000 0.892 80 L HN 0.280 nan 8.230 nan 0.000 0.431 81 A N 0.315 123.001 122.820 -0.223 0.000 1.892 81 A HA -0.265 4.069 4.320 0.023 0.000 0.218 81 A C 2.331 179.506 177.584 -0.682 0.000 1.188 81 A CA 2.080 53.943 52.037 -0.291 0.000 0.631 81 A CB -0.469 18.496 19.000 -0.058 0.000 0.822 81 A HN 0.344 nan 8.150 nan 0.000 0.447 82 K N -0.514 119.674 120.400 -0.352 0.000 2.057 82 K HA -0.062 4.272 4.320 0.023 0.000 0.207 82 K C 2.352 178.841 176.600 -0.186 0.000 1.049 82 K CA 1.094 57.277 56.287 -0.172 0.000 0.931 82 K CB -0.383 32.103 32.500 -0.024 0.000 0.714 82 K HN 0.453 nan 8.250 nan 0.000 0.440 83 A N 1.532 124.217 122.820 -0.225 0.000 1.917 83 A HA -0.181 4.153 4.320 0.023 0.000 0.219 83 A C 2.118 179.520 177.584 -0.304 0.000 1.182 83 A CA 1.488 53.391 52.037 -0.223 0.000 0.633 83 A CB -0.693 18.178 19.000 -0.215 0.000 0.819 83 A HN 0.184 nan 8.150 nan 0.000 0.448 84 L N -1.899 119.049 121.223 -0.459 0.000 2.156 84 L HA -0.127 4.227 4.340 0.023 0.000 0.208 84 L C 2.419 179.235 176.870 -0.090 0.000 1.095 84 L CA 1.216 55.736 54.840 -0.533 0.000 0.770 84 L CB -0.701 40.629 42.059 -1.216 0.000 0.914 84 L HN 0.545 nan 8.230 nan 0.000 0.439 85 H N -0.428 118.640 119.070 -0.003 0.000 2.421 85 H HA -0.164 4.408 4.556 0.026 0.000 0.298 85 H C 2.131 177.465 175.328 0.010 0.000 1.087 85 H CA 0.914 57.022 56.048 0.099 0.000 1.330 85 H CB 0.141 29.959 29.762 0.093 0.000 1.388 85 H HN 0.430 nan 8.280 nan 0.000 0.526 86 Q N 0.257 120.085 119.800 0.047 0.000 2.291 86 Q HA -0.102 4.252 4.340 0.023 0.000 0.205 86 Q C 1.225 177.151 176.000 -0.124 0.000 0.970 86 Q CA 0.652 56.427 55.803 -0.046 0.000 0.876 86 Q CB 0.291 28.971 28.738 -0.096 0.000 0.935 86 Q HN 0.494 nan 8.270 nan 0.000 0.455 87 Q N -0.815 118.896 119.800 -0.149 0.000 2.220 87 Q HA 0.150 4.504 4.340 0.023 0.000 0.205 87 Q C 0.718 176.652 176.000 -0.110 0.000 0.865 87 Q CA 0.535 56.183 55.803 -0.259 0.000 0.960 87 Q CB 1.201 29.568 28.738 -0.619 0.000 1.097 87 Q HN 0.507 nan 8.270 nan 0.000 0.493 88 G N 0.822 109.611 108.800 -0.020 0.000 2.136 88 G HA2 -0.259 3.715 3.960 0.023 0.000 0.242 88 G HA3 -0.259 3.715 3.960 0.023 0.000 0.242 88 G C -0.299 174.558 174.900 -0.072 0.000 0.989 88 G CA -0.345 44.708 45.100 -0.079 0.000 0.682 88 G HN 0.254 nan 8.290 nan 0.000 0.522 89 F N 0.393 120.396 119.950 0.088 0.000 2.420 89 F HA 0.546 5.089 4.527 0.027 0.000 0.352 89 F C 0.890 176.942 175.800 0.419 0.000 1.108 89 F CA -0.784 57.372 58.000 0.261 0.000 1.162 89 F CB 1.694 40.843 39.000 0.249 0.000 1.118 89 F HN -0.041 nan 8.300 nan 0.000 0.510 90 V N 4.108 124.302 119.914 0.466 0.000 2.461 90 V HA 0.147 4.281 4.120 0.023 0.000 0.275 90 V C 0.088 176.300 176.094 0.197 0.000 1.047 90 V CA -0.670 61.822 62.300 0.321 0.000 0.955 90 V CB 1.132 33.131 31.823 0.294 0.000 0.988 90 V HN 0.714 nan 8.190 nan 0.000 0.471 91 Q N 3.618 123.395 119.800 -0.038 0.000 2.261 91 Q HA 0.604 4.958 4.340 0.023 0.000 0.252 91 Q C -0.705 175.115 176.000 -0.300 0.000 0.915 91 Q CA -0.444 54.980 55.803 -0.631 0.000 0.915 91 Q CB 1.762 30.156 28.738 -0.574 0.000 1.204 91 Q HN 0.770 nan 8.270 nan 0.000 0.421 92 V N 0.705 120.419 119.914 -0.334 0.000 3.074 92 V HA 0.822 4.956 4.120 0.023 0.000 0.314 92 V C -1.182 174.809 176.094 -0.172 0.000 1.117 92 V CA -0.899 61.296 62.300 -0.175 0.000 1.014 92 V CB 1.906 33.656 31.823 -0.121 0.000 1.057 92 V HN 0.533 nan 8.190 nan 0.000 0.438 93 V N 2.969 122.814 119.914 -0.115 0.000 2.488 93 V HA 0.774 4.908 4.120 0.023 0.000 0.293 93 V C 0.036 176.083 176.094 -0.079 0.000 1.027 93 V CA 0.786 63.029 62.300 -0.096 0.000 0.862 93 V CB 1.660 33.437 31.823 -0.076 0.000 1.008 93 V HN 1.491 nan 8.190 nan 0.000 0.428 94 T N 4.674 119.179 114.554 -0.082 0.000 2.927 94 T HA 0.765 5.129 4.350 0.023 0.000 0.286 94 T C -2.845 171.820 174.700 -0.058 0.000 1.040 94 T CA -2.162 59.895 62.100 -0.073 0.000 1.010 94 T CB 1.569 70.382 68.868 -0.091 0.000 1.177 94 T HN 0.495 nan 8.240 nan 0.000 0.546 95 P HA 0.188 nan 4.420 nan 0.000 0.269 95 P C 0.947 178.222 177.300 -0.042 0.000 1.209 95 P CA -0.308 62.767 63.100 -0.041 0.000 0.776 95 P CB 0.425 32.104 31.700 -0.035 0.000 0.876 96 T N -1.230 113.304 114.554 -0.034 0.000 3.081 96 T HA 0.209 4.573 4.350 0.023 0.000 0.250 96 T C 0.664 175.328 174.700 -0.060 0.000 1.100 96 T CA 0.260 62.351 62.100 -0.015 0.000 1.038 96 T CB -0.329 68.565 68.868 0.043 0.000 0.962 96 T HN 0.213 nan 8.240 nan 0.000 0.516 97 I N 3.077 123.604 120.570 -0.070 0.000 2.330 97 I HA 0.492 4.675 4.170 0.023 0.000 0.289 97 I C -0.108 175.973 176.117 -0.059 0.000 1.001 97 I CA -1.399 59.849 61.300 -0.087 0.000 1.193 97 I CB 1.355 39.310 38.000 -0.076 0.000 1.345 97 I HN 0.286 nan 8.210 nan 0.000 0.461 98 I N 2.380 122.908 120.570 -0.070 0.000 2.910 98 I HA 0.659 4.843 4.170 0.023 0.000 0.310 98 I C 0.343 176.447 176.117 -0.021 0.000 1.043 98 I CA -0.625 60.654 61.300 -0.034 0.000 1.053 98 I CB 2.087 40.071 38.000 -0.026 0.000 1.242 98 I HN 0.483 nan 8.210 nan 0.000 0.452 99 T N -0.695 113.875 114.554 0.026 0.000 2.899 99 T HA 0.247 4.611 4.350 0.023 0.000 0.284 99 T C 0.774 175.522 174.700 0.080 0.000 1.004 99 T CA -0.500 61.634 62.100 0.055 0.000 1.043 99 T CB 1.692 70.593 68.868 0.056 0.000 1.013 99 T HN 0.925 nan 8.240 nan 0.000 0.518 100 K N 0.723 121.212 120.400 0.148 0.000 2.097 100 K HA -0.118 4.216 4.320 0.023 0.000 0.206 100 K C 2.259 178.959 176.600 0.166 0.000 1.049 100 K CA 1.509 57.912 56.287 0.193 0.000 0.933 100 K CB -0.471 32.136 32.500 0.178 0.000 0.717 100 K HN 0.628 nan 8.250 nan 0.000 0.442 101 S N 0.805 116.574 115.700 0.114 0.000 2.368 101 S HA -0.146 4.338 4.470 0.023 0.000 0.225 101 S C 2.104 176.737 174.600 0.054 0.000 1.030 101 S CA 1.179 59.424 58.200 0.074 0.000 0.999 101 S CB -0.304 62.904 63.200 0.014 0.000 0.844 101 S HN 0.523 nan 8.310 nan 0.000 0.459 102 A N 1.470 124.340 122.820 0.083 0.000 1.898 102 A HA 0.016 4.349 4.320 0.023 0.000 0.216 102 A C 2.130 179.870 177.584 0.259 0.000 1.181 102 A CA 1.231 53.371 52.037 0.170 0.000 0.620 102 A CB -0.722 18.430 19.000 0.253 0.000 0.819 102 A HN 0.392 nan 8.150 nan 0.000 0.442 103 L N -0.156 121.185 121.223 0.196 0.000 2.083 103 L HA -0.078 4.275 4.340 0.023 0.000 0.209 103 L C 2.652 179.738 176.870 0.359 0.000 1.083 103 L CA 2.088 57.062 54.840 0.224 0.000 0.752 103 L CB -0.681 41.421 42.059 0.072 0.000 0.899 103 L HN 0.348 nan 8.230 nan 0.000 0.433 104 A N -0.782 122.269 122.820 0.386 0.000 1.972 104 A HA -0.209 4.124 4.320 0.023 0.000 0.219 104 A C 2.182 179.879 177.584 0.189 0.000 1.169 104 A CA 1.668 53.916 52.037 0.353 0.000 0.635 104 A CB -0.514 18.669 19.000 0.305 0.000 0.810 104 A HN 0.521 nan 8.150 nan 0.000 0.446 105 K N -0.832 119.641 120.400 0.122 0.000 2.555 105 K HA 0.055 4.389 4.320 0.023 0.000 0.193 105 K C 0.982 177.751 176.600 0.281 0.000 1.032 105 K CA 0.505 56.811 56.287 0.031 0.000 1.004 105 K CB -0.051 32.195 32.500 -0.424 0.000 0.804 105 K HN 0.371 nan 8.250 nan 0.000 0.496 106 M N 0.048 119.837 119.600 0.315 0.000 2.465 106 M HA 0.039 4.533 4.480 0.023 0.000 0.249 106 M C 0.373 176.800 176.300 0.211 0.000 1.130 106 M CA 0.584 56.058 55.300 0.291 0.000 1.067 106 M CB -0.136 32.619 32.600 0.258 0.000 1.394 106 M HN -0.209 nan 8.290 nan 0.000 0.483 107 T N 2.612 117.287 114.554 0.202 0.000 2.793 107 T HA 0.111 4.475 4.350 0.023 0.000 0.289 107 T C 0.407 175.219 174.700 0.187 0.000 0.956 107 T CA -0.087 62.113 62.100 0.166 0.000 1.177 107 T CB 0.258 69.192 68.868 0.111 0.000 0.897 107 T HN -0.032 nan 8.240 nan 0.000 0.533 108 I N 5.036 125.721 120.570 0.192 0.000 2.593 108 I HA 0.295 4.479 4.170 0.023 0.000 0.304 108 I C 1.318 177.574 176.117 0.230 0.000 1.176 108 I CA 0.961 62.441 61.300 0.299 0.000 1.533 108 I CB -1.212 36.850 38.000 0.102 0.000 1.492 108 I HN 1.003 nan 8.210 nan 0.000 0.704 109 G N 4.264 113.226 108.800 0.270 0.000 2.344 109 G HA2 -0.082 3.892 3.960 0.023 0.000 0.215 109 G HA3 -0.082 3.892 3.960 0.023 0.000 0.215 109 G C -0.174 174.782 174.900 0.093 0.000 1.293 109 G CA 0.089 45.257 45.100 0.113 0.000 1.305 109 G HN 0.599 nan 8.290 nan 0.000 0.484 114 L N -0.784 120.586 121.223 0.246 0.000 2.395 114 L HA 0.216 4.569 4.340 0.023 0.000 0.218 114 L C 1.644 178.789 176.870 0.458 0.000 1.130 114 L CA 1.355 56.385 54.840 0.316 0.000 0.826 114 L CB -0.560 41.695 42.059 0.326 0.000 0.941 114 L HN -0.038 nan 8.230 nan 0.000 0.451 115 F N -0.459 119.615 119.950 0.208 0.000 2.234 115 F HA -0.109 4.432 4.527 0.023 0.000 0.299 115 F C 2.709 178.723 175.800 0.357 0.000 1.087 115 F CA 1.035 59.264 58.000 0.380 0.000 1.340 115 F CB -1.386 37.825 39.000 0.351 0.000 1.031 115 F HN 0.332 nan 8.300 nan 0.000 0.500 116 S N -1.211 114.713 115.700 0.374 0.000 2.593 116 S HA -0.007 4.477 4.470 0.023 0.000 0.217 116 S C 1.424 176.083 174.600 0.098 0.000 0.966 116 S CA 0.076 58.407 58.200 0.218 0.000 0.914 116 S CB -0.115 63.169 63.200 0.141 0.000 0.776 116 S HN 0.277 nan 8.310 nan 0.000 0.523 117 Q N 1.105 120.961 119.800 0.092 0.000 2.396 117 Q HA 0.284 4.638 4.340 0.023 0.000 0.209 117 Q C 1.076 177.006 176.000 -0.117 0.000 0.906 117 Q CA 0.393 56.197 55.803 0.002 0.000 0.927 117 Q CB 0.348 29.126 28.738 0.067 0.000 1.069 117 Q HN 0.705 nan 8.270 nan 0.000 0.523 118 V N -2.248 117.560 119.914 -0.176 0.000 3.109 118 V HA 0.533 4.667 4.120 0.023 0.000 0.317 118 V C -0.310 175.473 176.094 -0.518 0.000 1.074 118 V CA -1.007 61.073 62.300 -0.367 0.000 1.033 118 V CB 0.777 32.249 31.823 -0.585 0.000 1.111 118 V HN -0.059 nan 8.190 nan 0.000 0.458 119 F N 1.401 121.181 119.950 -0.283 0.000 2.371 119 F HA 0.523 5.063 4.527 0.022 0.000 0.363 119 F C -0.141 175.467 175.800 -0.320 0.000 1.122 119 F CA -0.159 57.729 58.000 -0.187 0.000 1.129 119 F CB 0.635 39.555 39.000 -0.133 0.000 1.173 119 F HN 0.545 nan 8.300 nan 0.000 0.489 120 W N 4.716 126.058 121.300 0.071 0.000 2.316 120 W HA 0.395 5.070 4.660 0.025 0.000 0.321 120 W C 0.742 177.268 176.519 0.012 0.000 1.203 120 W CA -0.651 56.697 57.345 0.004 0.000 1.214 120 W CB 0.693 30.135 29.460 -0.030 0.000 1.169 120 W HN 0.453 nan 8.180 nan 0.000 0.561 121 L N 1.476 122.821 121.223 0.203 0.000 2.354 121 L HA 0.105 4.459 4.340 0.023 0.000 0.212 121 L C -0.123 176.820 176.870 0.121 0.000 1.091 121 L CA 0.693 55.596 54.840 0.106 0.000 0.828 121 L CB -0.425 41.654 42.059 0.033 0.000 0.973 121 L HN 0.538 nan 8.230 nan 0.000 0.461 122 D N -3.585 116.921 120.400 0.176 0.000 2.738 122 D HA 0.100 4.754 4.640 0.023 0.000 0.308 122 D C 0.720 177.077 176.300 0.094 0.000 1.311 122 D CA 0.007 54.070 54.000 0.104 0.000 0.799 122 D CB 0.401 41.236 40.800 0.058 0.000 1.332 122 D HN -0.132 nan 8.370 nan 0.000 0.441 123 G N -0.605 108.178 108.800 -0.028 0.000 2.516 123 G HA2 -0.255 3.719 3.960 0.023 0.000 0.221 123 G HA3 -0.255 3.719 3.960 0.023 0.000 0.221 123 G C 0.955 175.783 174.900 -0.119 0.000 1.107 123 G CA 1.409 46.414 45.100 -0.158 0.000 0.747 123 G HN 0.705 nan 8.290 nan 0.000 0.567 124 K N -0.907 119.518 120.400 0.042 0.000 2.412 124 K HA 0.309 4.643 4.320 0.023 0.000 0.202 124 K C 0.353 177.078 176.600 0.207 0.000 1.102 124 K CA -0.195 56.152 56.287 0.099 0.000 1.027 124 K CB 0.518 33.048 32.500 0.051 0.000 0.931 124 K HN 0.075 nan 8.250 nan 0.000 0.557 125 K N 1.164 121.717 120.400 0.255 0.000 2.375 125 K HA 0.490 4.823 4.320 0.023 0.000 0.249 125 K C -0.937 175.746 176.600 0.138 0.000 0.942 125 K CA -1.022 55.361 56.287 0.159 0.000 0.806 125 K CB 2.183 34.724 32.500 0.067 0.000 1.227 125 K HN 0.348 nan 8.250 nan 0.000 0.430 126 C N -0.658 118.556 119.300 -0.144 0.000 3.318 126 C HA 0.557 5.031 4.460 0.023 0.000 0.322 126 C C -0.887 173.921 174.990 -0.302 0.000 1.398 126 C CA -1.314 57.468 59.018 -0.394 0.000 1.339 126 C CB -0.028 27.021 27.740 -1.151 0.000 1.668 126 C HN 0.796 nan 8.230 nan 0.000 0.462 127 L N 2.875 123.918 121.223 -0.300 0.000 2.367 127 L HA 0.393 4.747 4.340 0.023 0.000 0.275 127 L C 1.201 177.993 176.870 -0.129 0.000 1.129 127 L CA -0.200 54.474 54.840 -0.276 0.000 0.839 127 L CB 0.476 42.220 42.059 -0.526 0.000 1.133 127 L HN 0.909 nan 8.230 nan 0.000 0.453 128 R N 4.729 125.198 120.500 -0.053 0.000 2.538 128 R HA 0.068 4.422 4.340 0.023 0.000 0.282 128 R C -2.171 174.155 176.300 0.043 0.000 1.009 128 R CA -0.907 55.180 56.100 -0.022 0.000 1.063 128 R CB 0.177 30.462 30.300 -0.024 0.000 0.945 128 R HN 0.384 nan 8.270 nan 0.000 0.414 129 P HA 0.073 nan 4.420 nan 0.000 0.275 129 P C -0.265 177.120 177.300 0.141 0.000 1.310 129 P CA 0.367 63.542 63.100 0.125 0.000 0.904 129 P CB 0.447 32.223 31.700 0.127 0.000 1.381 130 M N -3.152 116.476 119.600 0.047 0.000 2.732 130 M HA 0.317 4.811 4.480 0.023 0.000 0.272 130 M C -0.793 175.476 176.300 -0.053 0.000 1.203 130 M CA -0.781 54.537 55.300 0.029 0.000 0.841 130 M CB 1.374 33.997 32.600 0.038 0.000 1.685 130 M HN -0.396 nan 8.290 nan 0.000 0.492 131 L N 0.913 122.083 121.223 -0.088 0.000 2.375 131 L HA 0.238 4.592 4.340 0.023 0.000 0.215 131 L C 2.647 179.358 176.870 -0.266 0.000 1.108 131 L CA 1.030 55.779 54.840 -0.151 0.000 0.830 131 L CB -0.533 41.448 42.059 -0.131 0.000 0.959 131 L HN 1.036 nan 8.230 nan 0.000 0.457 132 A N 1.707 124.339 122.820 -0.312 0.000 1.896 132 A HA -0.195 4.139 4.320 0.023 0.000 0.220 132 A C 0.071 177.267 177.584 -0.646 0.000 1.206 132 A CA 2.258 53.966 52.037 -0.549 0.000 0.647 132 A CB -1.942 16.767 19.000 -0.485 0.000 0.828 132 A HN 0.291 nan 8.150 nan 0.000 0.455 133 P HA -0.172 nan 4.420 nan 0.000 0.215 133 P C 0.612 177.619 177.300 -0.489 0.000 1.153 133 P CA 1.611 64.414 63.100 -0.495 0.000 0.853 133 P CB -0.341 31.349 31.700 -0.018 0.000 0.788 134 N N -0.257 118.260 118.700 -0.306 0.000 2.188 134 N HA -0.053 4.701 4.740 0.023 0.000 0.184 134 N C 1.966 177.264 175.510 -0.353 0.000 1.018 134 N CA 0.867 53.773 53.050 -0.240 0.000 0.858 134 N CB -0.978 37.404 38.487 -0.174 0.000 0.989 134 N HN 0.211 nan 8.380 nan 0.000 0.426 135 L N -1.054 119.847 121.223 -0.536 0.000 2.109 135 L HA -0.085 4.269 4.340 0.023 0.000 0.207 135 L C 1.909 178.159 176.870 -1.033 0.000 1.086 135 L CA 0.787 55.182 54.840 -0.742 0.000 0.760 135 L CB -0.462 41.077 42.059 -0.867 0.000 0.910 135 L HN 0.194 nan 8.230 nan 0.000 0.437 136 Y N 0.524 120.124 120.300 -1.167 0.000 2.207 136 Y HA -0.305 4.260 4.550 0.025 0.000 0.287 136 Y C 2.797 178.417 175.900 -0.466 0.000 1.156 136 Y CA 1.535 58.969 58.100 -1.110 0.000 1.182 136 Y CB -0.066 37.319 38.460 -1.792 0.000 0.979 136 Y HN 0.184 nan 8.280 nan 0.000 0.521 137 T N 0.441 114.877 114.554 -0.196 0.000 2.732 137 T HA -0.166 4.198 4.350 0.023 0.000 0.261 137 T C 1.914 176.623 174.700 0.016 0.000 1.040 137 T CA 1.231 63.360 62.100 0.050 0.000 1.145 137 T CB -0.539 68.373 68.868 0.072 0.000 0.866 137 T HN 0.241 nan 8.240 nan 0.000 0.427 138 L N -0.617 120.556 121.223 -0.083 0.000 2.127 138 L HA -0.133 4.221 4.340 0.023 0.000 0.211 138 L C 2.585 179.491 176.870 0.060 0.000 1.089 138 L CA 1.155 55.962 54.840 -0.055 0.000 0.757 138 L CB -0.518 41.479 42.059 -0.103 0.000 0.899 138 L HN 0.362 nan 8.230 nan 0.000 0.434 139 W N 0.644 121.879 121.300 -0.108 0.000 2.332 139 W HA -0.215 4.458 4.660 0.022 0.000 0.321 139 W C 2.901 179.379 176.519 -0.069 0.000 1.219 139 W CA 1.264 58.548 57.345 -0.101 0.000 1.277 139 W CB -0.966 28.425 29.460 -0.115 0.000 1.161 139 W HN 0.099 nan 8.180 nan 0.000 0.476 140 R N 0.843 121.497 120.500 0.256 0.000 2.091 140 R HA -0.175 4.178 4.340 0.023 0.000 0.238 140 R C 2.055 178.408 176.300 0.088 0.000 1.136 140 R CA 2.041 58.244 56.100 0.171 0.000 0.959 140 R CB -0.729 29.692 30.300 0.201 0.000 0.856 140 R HN 0.122 nan 8.270 nan 0.000 0.437 141 E N 0.046 120.273 120.200 0.045 0.000 2.047 141 E HA -0.160 4.204 4.350 0.023 0.000 0.191 141 E C 2.084 178.615 176.600 -0.115 0.000 0.987 141 E CA 1.412 57.796 56.400 -0.027 0.000 0.799 141 E CB -0.193 29.478 29.700 -0.049 0.000 0.752 141 E HN 0.379 nan 8.360 nan 0.000 0.449 142 L N 1.037 122.153 121.223 -0.178 0.000 2.141 142 L HA -0.192 4.162 4.340 0.023 0.000 0.209 142 L C 2.534 179.261 176.870 -0.237 0.000 1.094 142 L CA 1.340 55.944 54.840 -0.393 0.000 0.763 142 L CB -0.513 41.265 42.059 -0.469 0.000 0.908 142 L HN 0.140 nan 8.230 nan 0.000 0.437 143 E N 0.667 120.822 120.200 -0.075 0.000 2.333 143 E HA -0.227 4.137 4.350 0.023 0.000 0.198 143 E C 1.985 178.608 176.600 0.038 0.000 1.007 143 E CA 1.186 57.583 56.400 -0.006 0.000 0.845 143 E CB -0.170 29.521 29.700 -0.016 0.000 0.766 143 E HN 0.333 nan 8.360 nan 0.000 0.507 144 R N -0.322 120.183 120.500 0.008 0.000 2.276 144 R HA 0.246 4.600 4.340 0.023 0.000 0.196 144 R C 1.587 177.896 176.300 0.016 0.000 0.961 144 R CA 0.725 56.845 56.100 0.032 0.000 1.024 144 R CB 0.122 30.438 30.300 0.026 0.000 0.940 144 R HN 0.291 nan 8.270 nan 0.000 0.480 145 L N -1.808 119.389 121.223 -0.043 0.000 2.547 145 L HA 0.247 4.601 4.340 0.023 0.000 0.218 145 L C 0.157 177.168 176.870 0.235 0.000 1.048 145 L CA -0.102 54.740 54.840 0.002 0.000 0.859 145 L CB 0.092 42.042 42.059 -0.183 0.000 1.128 145 L HN 0.035 nan 8.230 nan 0.000 0.483 146 W N 0.612 121.926 121.300 0.023 0.000 2.647 146 W HA 0.412 5.086 4.660 0.022 0.000 0.353 146 W C -0.406 176.117 176.519 0.008 0.000 1.080 146 W CA -1.549 55.803 57.345 0.011 0.000 1.208 146 W CB 0.449 29.912 29.460 0.005 0.000 1.396 146 W HN -0.208 nan 8.180 nan 0.000 0.573 147 D N 1.120 121.660 120.400 0.233 0.000 2.304 147 D HA 0.181 4.835 4.640 0.023 0.000 0.247 147 D C 0.033 176.394 176.300 0.102 0.000 1.089 147 D CA -0.171 53.906 54.000 0.127 0.000 0.910 147 D CB 1.276 42.121 40.800 0.075 0.000 1.199 147 D HN -0.020 nan 8.370 nan 0.000 0.426 148 K N 1.574 122.008 120.400 0.057 0.000 2.168 148 K HA 0.277 4.611 4.320 0.023 0.000 0.258 148 K C -1.912 174.691 176.600 0.005 0.000 1.010 148 K CA -1.130 55.166 56.287 0.015 0.000 0.929 148 K CB 0.282 32.767 32.500 -0.024 0.000 0.998 148 K HN 0.306 nan 8.250 nan 0.000 0.479 149 P HA 0.193 nan 4.420 nan 0.000 0.279 149 P C -0.770 176.521 177.300 -0.015 0.000 1.239 149 P CA -0.057 63.023 63.100 -0.034 0.000 0.789 149 P CB 0.684 32.362 31.700 -0.037 0.000 0.933 150 I N 3.423 123.982 120.570 -0.018 0.000 2.321 150 I HA 0.310 4.493 4.170 0.023 0.000 0.291 150 I C 0.857 177.013 176.117 0.065 0.000 0.998 150 I CA -0.655 60.693 61.300 0.078 0.000 1.227 150 I CB 1.166 39.225 38.000 0.097 0.000 1.368 150 I HN 0.151 nan 8.210 nan 0.000 0.466 151 R N 7.965 128.504 120.500 0.064 0.000 2.288 151 R HA 0.635 4.989 4.340 0.023 0.000 0.326 151 R C -0.802 175.671 176.300 0.287 0.000 0.959 151 R CA -0.504 55.599 56.100 0.004 0.000 0.834 151 R CB 1.560 31.489 30.300 -0.619 0.000 1.157 151 R HN 0.629 nan 8.270 nan 0.000 0.470 152 I N -0.224 120.634 120.570 0.480 0.000 2.969 152 I HA 0.781 4.965 4.170 0.023 0.000 0.307 152 I C -1.084 175.378 176.117 0.575 0.000 1.149 152 I CA -1.256 60.333 61.300 0.482 0.000 1.008 152 I CB 2.292 40.469 38.000 0.294 0.000 1.232 152 I HN 0.470 nan 8.210 nan 0.000 0.435 153 F N 0.835 120.915 119.950 0.216 0.000 2.713 153 F HA 0.797 5.340 4.527 0.027 0.000 0.311 153 F C -1.414 174.410 175.800 0.041 0.000 1.141 153 F CA -0.656 57.406 58.000 0.105 0.000 0.939 153 F CB 1.528 40.564 39.000 0.059 0.000 1.325 153 F HN 0.827 nan 8.300 nan 0.000 0.453 154 E N 1.840 122.050 120.200 0.017 0.000 2.356 154 E HA 0.677 5.041 4.350 0.023 0.000 0.275 154 E C -2.045 174.578 176.600 0.039 0.000 0.904 154 E CA -0.838 55.490 56.400 -0.121 0.000 0.757 154 E CB 2.623 32.247 29.700 -0.126 0.000 1.232 154 E HN 0.778 nan 8.360 nan 0.000 0.442 155 I N 3.138 123.710 120.570 0.003 0.000 2.418 155 I HA 0.676 4.859 4.170 0.023 0.000 0.287 155 I C 0.052 176.152 176.117 -0.029 0.000 1.008 155 I CA -0.485 60.835 61.300 0.033 0.000 1.104 155 I CB 1.855 39.894 38.000 0.064 0.000 1.264 155 I HN 0.634 nan 8.210 nan 0.000 0.438 156 G N 3.072 111.842 108.800 -0.050 0.000 2.576 156 G HA2 0.403 4.376 3.960 0.023 0.000 0.290 156 G HA3 0.403 4.376 3.960 0.023 0.000 0.290 156 G C -1.209 173.597 174.900 -0.157 0.000 1.442 156 G CA -0.514 44.533 45.100 -0.089 0.000 0.792 156 G HN 0.317 nan 8.290 nan 0.000 0.491 157 T N 0.072 114.505 114.554 -0.202 0.000 2.901 157 T HA 0.475 4.838 4.350 0.023 0.000 0.301 157 T C -0.205 174.187 174.700 -0.513 0.000 1.012 157 T CA 0.220 62.083 62.100 -0.395 0.000 1.135 157 T CB 0.486 69.127 68.868 -0.378 0.000 0.936 157 T HN 0.613 nan 8.240 nan 0.000 0.539 158 C N 2.737 121.475 119.300 -0.937 0.000 2.779 158 C HA 0.750 5.224 4.460 0.023 0.000 0.314 158 C C -1.186 173.008 174.990 -1.326 0.000 1.231 158 C CA -1.036 57.438 59.018 -0.905 0.000 1.652 158 C CB 0.870 28.109 27.740 -0.835 0.000 2.198 158 C HN 0.872 nan 8.230 nan 0.000 0.483 159 Y N 0.548 120.605 120.300 -0.405 0.000 2.477 159 Y HA 0.758 5.324 4.550 0.025 0.000 0.347 159 Y C 0.259 176.339 175.900 0.300 0.000 0.981 159 Y CA -0.824 57.264 58.100 -0.020 0.000 1.033 159 Y CB 1.194 39.697 38.460 0.071 0.000 1.245 159 Y HN 0.460 nan 8.280 nan 0.000 0.455 160 R N 1.096 122.002 120.500 0.677 0.000 2.604 160 R HA 0.348 4.702 4.340 0.023 0.000 0.270 160 R C 0.013 176.583 176.300 0.450 0.000 1.052 160 R CA -0.958 55.429 56.100 0.478 0.000 0.902 160 R CB 2.225 32.820 30.300 0.492 0.000 1.233 160 R HN 0.670 nan 8.270 nan 0.000 0.455 161 K N 1.024 121.406 120.400 -0.031 0.000 2.228 161 K HA 0.005 4.339 4.320 0.023 0.000 0.202 161 K C -0.044 176.454 176.600 -0.170 0.000 1.051 161 K CA 1.115 57.309 56.287 -0.156 0.000 0.960 161 K CB 0.356 32.619 32.500 -0.396 0.000 0.743 161 K HN 0.477 nan 8.250 nan 0.000 0.458 162 E N -0.693 119.415 120.200 -0.154 0.000 2.449 162 E HA 0.315 4.679 4.350 0.023 0.000 0.278 162 E C -1.173 175.394 176.600 -0.056 0.000 0.992 162 E CA -0.762 55.420 56.400 -0.362 0.000 0.807 162 E CB 2.278 31.863 29.700 -0.190 0.000 1.350 162 E HN 0.064 nan 8.360 nan 0.000 0.462 163 S N -0.195 115.479 115.700 -0.043 0.000 2.661 163 S HA 0.293 4.777 4.470 0.023 0.000 0.268 163 S C -1.224 173.390 174.600 0.022 0.000 1.162 163 S CA -1.070 57.166 58.200 0.061 0.000 0.817 163 S CB 1.155 64.444 63.200 0.148 0.000 1.141 163 S HN 0.427 nan 8.310 nan 0.000 0.477 164 Q N 0.149 119.953 119.800 0.008 0.000 2.299 164 Q HA 0.591 4.945 4.340 0.023 0.000 0.246 164 Q C 0.485 176.487 176.000 0.003 0.000 0.935 164 Q CA 0.493 56.296 55.803 0.000 0.000 0.887 164 Q CB 1.009 29.742 28.738 -0.009 0.000 1.223 164 Q HN 1.438 nan 8.270 nan 0.000 0.439 165 G N -0.042 108.762 108.800 0.006 0.000 2.541 165 G HA2 -0.032 3.942 3.960 0.023 0.000 0.686 165 G HA3 -0.032 3.942 3.960 0.023 0.000 0.686 165 G C 0.061 174.977 174.900 0.026 0.000 1.286 165 G CA -0.376 44.730 45.100 0.011 0.000 0.894 165 G HN 0.633 nan 8.290 nan 0.000 0.575 166 A N -0.483 122.356 122.820 0.032 0.000 1.930 166 A HA 0.330 4.664 4.320 0.023 0.000 0.215 166 A C 1.364 178.991 177.584 0.071 0.000 1.176 166 A CA 1.922 53.987 52.037 0.047 0.000 0.632 166 A CB -0.235 18.793 19.000 0.047 0.000 0.819 166 A HN 0.773 nan 8.150 nan 0.000 0.445 167 Q N -0.936 118.906 119.800 0.071 0.000 2.227 167 Q HA 0.483 4.837 4.340 0.023 0.000 0.245 167 Q C -0.973 175.100 176.000 0.121 0.000 0.926 167 Q CA -0.317 55.541 55.803 0.092 0.000 0.895 167 Q CB 1.245 30.023 28.738 0.066 0.000 1.230 167 Q HN 0.614 nan 8.270 nan 0.000 0.450 168 H N 0.579 119.658 119.070 0.016 0.000 2.894 168 H HA 0.522 5.092 4.556 0.024 0.000 0.367 168 H C -1.891 173.457 175.328 0.033 0.000 1.144 168 H CA -0.483 55.571 56.048 0.010 0.000 1.180 168 H CB 0.983 30.764 29.762 0.032 0.000 1.758 168 H HN 0.480 nan 8.280 nan 0.000 0.541 169 L N 4.139 124.913 121.223 -0.748 0.000 2.362 169 L HA 0.333 4.687 4.340 0.023 0.000 0.275 169 L C 0.384 176.941 176.870 -0.522 0.000 0.998 169 L CA -0.891 53.696 54.840 -0.422 0.000 0.820 169 L CB 1.924 43.897 42.059 -0.143 0.000 1.270 169 L HN 0.719 nan 8.230 nan 0.000 0.415 170 N N 0.953 119.593 118.700 -0.100 0.000 2.354 170 N HA -0.011 4.743 4.740 0.023 0.000 0.179 170 N C -0.302 175.310 175.510 0.171 0.000 1.021 170 N CA 0.818 54.012 53.050 0.240 0.000 0.887 170 N CB 0.423 39.105 38.487 0.324 0.000 0.974 170 N HN 0.600 nan 8.380 nan 0.000 0.437 171 E N 0.109 120.306 120.200 -0.004 0.000 2.185 171 E HA 0.323 4.687 4.350 0.023 0.000 0.261 171 E C -1.052 175.458 176.600 -0.151 0.000 0.879 171 E CA -0.561 55.666 56.400 -0.288 0.000 0.756 171 E CB 1.290 30.839 29.700 -0.252 0.000 1.152 171 E HN 0.092 nan 8.360 nan 0.000 0.416 172 F N -1.327 118.432 119.950 -0.319 0.000 2.629 172 F HA 0.647 5.187 4.527 0.022 0.000 0.316 172 F C -0.529 175.154 175.800 -0.195 0.000 1.081 172 F CA -1.091 56.782 58.000 -0.211 0.000 0.954 172 F CB 1.364 40.267 39.000 -0.162 0.000 1.337 172 F HN -0.058 nan 8.300 nan 0.000 0.474 173 T N 3.919 118.501 114.554 0.046 0.000 2.758 173 T HA 0.523 4.887 4.350 0.023 0.000 0.285 173 T C -0.360 174.394 174.700 0.090 0.000 0.981 173 T CA -0.552 61.533 62.100 -0.024 0.000 0.965 173 T CB 0.965 69.817 68.868 -0.026 0.000 0.927 173 T HN 0.401 nan 8.240 nan 0.000 0.448 174 M N 3.419 123.046 119.600 0.046 0.000 2.436 174 M HA 0.537 5.031 4.480 0.023 0.000 0.331 174 M C -0.829 175.518 176.300 0.078 0.000 1.135 174 M CA -1.340 54.026 55.300 0.110 0.000 0.987 174 M CB 1.622 34.292 32.600 0.117 0.000 1.687 174 M HN 0.457 nan 8.290 nan 0.000 0.445 175 L N 4.072 125.371 121.223 0.127 0.000 2.325 175 L HA 0.582 4.936 4.340 0.023 0.000 0.281 175 L C -1.125 175.856 176.870 0.186 0.000 1.004 175 L CA -0.023 54.890 54.840 0.121 0.000 0.823 175 L CB 1.073 43.147 42.059 0.025 0.000 1.236 175 L HN 0.695 nan 8.230 nan 0.000 0.415 176 N N 5.117 123.908 118.700 0.152 0.000 2.504 176 N HA 0.493 5.247 4.740 0.023 0.000 0.280 176 N C -1.769 173.840 175.510 0.166 0.000 1.052 176 N CA -0.415 52.712 53.050 0.129 0.000 0.887 176 N CB 1.358 39.855 38.487 0.017 0.000 1.323 176 N HN 0.569 nan 8.380 nan 0.000 0.509 177 L N 1.295 122.625 121.223 0.179 0.000 2.329 177 L HA 0.818 5.172 4.340 0.023 0.000 0.279 177 L C 0.380 177.430 176.870 0.301 0.000 1.014 177 L CA -0.941 54.027 54.840 0.213 0.000 0.814 177 L CB 0.729 42.740 42.059 -0.080 0.000 1.257 177 L HN 0.481 nan 8.230 nan 0.000 0.424 178 T N -1.076 113.744 114.554 0.443 0.000 2.896 178 T HA 0.764 5.128 4.350 0.023 0.000 0.297 178 T C -0.909 174.126 174.700 0.559 0.000 1.108 178 T CA -0.594 61.813 62.100 0.513 0.000 1.004 178 T CB 2.226 71.431 68.868 0.561 0.000 1.159 178 T HN 0.912 nan 8.240 nan 0.000 0.499 179 E N 1.329 121.788 120.200 0.431 0.000 2.241 179 E HA 0.515 4.879 4.350 0.023 0.000 0.263 179 E C -1.774 174.836 176.600 0.015 0.000 0.882 179 E CA -0.931 55.597 56.400 0.212 0.000 0.769 179 E CB 1.641 31.452 29.700 0.185 0.000 1.185 179 E HN 0.632 nan 8.360 nan 0.000 0.415 180 L N 4.423 125.498 121.223 -0.246 0.000 2.272 180 L HA 0.636 4.990 4.340 0.023 0.000 0.289 180 L C 0.632 177.348 176.870 -0.257 0.000 1.032 180 L CA 0.904 55.425 54.840 -0.531 0.000 0.810 180 L CB 1.238 42.669 42.059 -1.045 0.000 1.205 180 L HN 0.796 nan 8.230 nan 0.000 0.422 181 G N 1.818 110.511 108.800 -0.180 0.000 2.154 181 G HA2 -0.221 3.753 3.960 0.023 0.000 0.186 181 G HA3 -0.221 3.753 3.960 0.023 0.000 0.186 181 G C 0.295 175.165 174.900 -0.050 0.000 1.000 181 G CA -0.026 45.011 45.100 -0.105 0.000 0.664 181 G HN 0.742 nan 8.290 nan 0.000 0.513 182 T N 2.827 117.360 114.554 -0.035 0.000 2.928 182 T HA 0.421 4.785 4.350 0.023 0.000 0.305 182 T C -2.069 172.619 174.700 -0.021 0.000 1.035 182 T CA -0.089 62.004 62.100 -0.011 0.000 1.145 182 T CB 1.236 70.107 68.868 0.005 0.000 0.963 182 T HN 0.096 nan 8.240 nan 0.000 0.545 183 P HA 0.153 nan 4.420 nan 0.000 0.267 183 P C 1.029 178.317 177.300 -0.021 0.000 1.209 183 P CA -0.164 62.932 63.100 -0.007 0.000 0.763 183 P CB 0.381 32.084 31.700 0.006 0.000 0.816 184 L N 2.762 123.969 121.223 -0.025 0.000 2.085 184 L HA -0.267 4.087 4.340 0.023 0.000 0.218 184 L C 2.189 179.038 176.870 -0.035 0.000 1.080 184 L CA 1.770 56.585 54.840 -0.042 0.000 0.776 184 L CB -0.647 41.398 42.059 -0.024 0.000 0.891 184 L HN 0.538 nan 8.230 nan 0.000 0.437 185 E N 0.092 120.287 120.200 -0.007 0.000 2.511 185 E HA -0.155 4.209 4.350 0.023 0.000 0.196 185 E C 0.897 177.509 176.600 0.019 0.000 1.066 185 E CA 0.734 57.142 56.400 0.012 0.000 0.871 185 E CB -0.014 29.698 29.700 0.020 0.000 0.863 185 E HN 0.633 nan 8.360 nan 0.000 0.520 186 E N 0.550 120.752 120.200 0.003 0.000 2.526 186 E HA 0.182 4.546 4.350 0.023 0.000 0.208 186 E C 1.550 178.148 176.600 -0.004 0.000 0.997 186 E CA -0.384 56.025 56.400 0.014 0.000 0.961 186 E CB 0.386 30.099 29.700 0.021 0.000 1.030 186 E HN 0.162 nan 8.360 nan 0.000 0.483 187 R N 0.664 121.129 120.500 -0.059 0.000 2.097 187 R HA -0.147 4.207 4.340 0.023 0.000 0.236 187 R C 2.054 178.286 176.300 -0.114 0.000 1.135 187 R CA 1.429 57.453 56.100 -0.127 0.000 0.934 187 R CB -0.377 29.770 30.300 -0.254 0.000 0.846 187 R HN 0.284 nan 8.270 nan 0.000 0.431 188 H N 0.200 119.258 119.070 -0.020 0.000 2.352 188 H HA -0.161 4.408 4.556 0.022 0.000 0.299 188 H C 2.231 177.546 175.328 -0.022 0.000 1.097 188 H CA 1.826 57.862 56.048 -0.019 0.000 1.311 188 H CB -0.121 29.631 29.762 -0.016 0.000 1.377 188 H HN 0.209 nan 8.280 nan 0.000 0.504 189 Q N 1.121 120.980 119.800 0.098 0.000 2.119 189 Q HA -0.123 4.231 4.340 0.023 0.000 0.201 189 Q C 2.393 178.381 176.000 -0.019 0.000 0.972 189 Q CA 1.372 57.194 55.803 0.032 0.000 0.847 189 Q CB -0.043 28.712 28.738 0.028 0.000 0.903 189 Q HN 0.085 nan 8.270 nan 0.000 0.433 190 R N -0.337 120.162 120.500 -0.001 0.000 2.096 190 R HA 0.006 4.360 4.340 0.023 0.000 0.235 190 R C 2.046 178.330 176.300 -0.027 0.000 1.127 190 R CA 1.328 57.427 56.100 -0.001 0.000 0.968 190 R CB -0.580 29.754 30.300 0.057 0.000 0.861 190 R HN 0.424 nan 8.270 nan 0.000 0.440 191 L N 0.060 121.283 121.223 -0.001 0.000 2.083 191 L HA -0.155 4.199 4.340 0.023 0.000 0.209 191 L C 2.112 178.962 176.870 -0.034 0.000 1.083 191 L CA 1.637 56.483 54.840 0.009 0.000 0.752 191 L CB -0.325 41.753 42.059 0.032 0.000 0.899 191 L HN 0.330 nan 8.230 nan 0.000 0.433 192 E N -0.321 119.850 120.200 -0.048 0.000 2.107 192 E HA -0.186 4.178 4.350 0.023 0.000 0.191 192 E C 1.670 178.136 176.600 -0.224 0.000 0.982 192 E CA 0.985 57.346 56.400 -0.065 0.000 0.809 192 E CB -0.028 29.656 29.700 -0.026 0.000 0.756 192 E HN 0.491 nan 8.360 nan 0.000 0.459 193 D N 0.790 120.958 120.400 -0.387 0.000 2.123 193 D HA -0.169 4.485 4.640 0.023 0.000 0.196 193 D C 2.010 177.539 176.300 -1.284 0.000 0.992 193 D CA 1.214 54.645 54.000 -0.948 0.000 0.833 193 D CB -0.133 40.062 40.800 -1.009 0.000 0.954 193 D HN 0.224 nan 8.370 nan 0.000 0.455 194 M N 0.816 120.064 119.600 -0.587 0.000 2.077 194 M HA -0.105 4.389 4.480 0.023 0.000 0.261 194 M C 2.535 178.772 176.300 -0.105 0.000 1.070 194 M CA 1.401 56.600 55.300 -0.169 0.000 1.125 194 M CB -0.340 32.296 32.600 0.060 0.000 1.339 194 M HN -0.053 nan 8.290 nan 0.000 0.409 195 A N 0.715 123.493 122.820 -0.070 0.000 1.917 195 A HA -0.217 4.117 4.320 0.023 0.000 0.219 195 A C 2.175 179.626 177.584 -0.223 0.000 1.182 195 A CA 1.991 53.997 52.037 -0.052 0.000 0.633 195 A CB -0.746 18.191 19.000 -0.104 0.000 0.819 195 A HN 0.446 nan 8.150 nan 0.000 0.448 196 R N -1.625 118.770 120.500 -0.174 0.000 2.073 196 R HA -0.155 4.199 4.340 0.023 0.000 0.234 196 R C 2.102 178.403 176.300 0.002 0.000 1.134 196 R CA 1.548 57.629 56.100 -0.033 0.000 0.952 196 R CB -0.336 29.941 30.300 -0.039 0.000 0.850 196 R HN 0.753 nan 8.270 nan 0.000 0.433 197 W N 0.166 121.432 121.300 -0.058 0.000 2.342 197 W HA -0.112 4.557 4.660 0.015 0.000 0.297 197 W C 2.037 178.421 176.519 -0.226 0.000 1.213 197 W CA 0.487 57.759 57.345 -0.121 0.000 1.251 197 W CB -1.012 28.363 29.460 -0.143 0.000 1.136 197 W HN -0.062 nan 8.180 nan 0.000 0.526 198 V N 0.576 120.430 119.914 -0.099 0.000 2.283 198 V HA -0.260 3.874 4.120 0.023 0.000 0.243 198 V C 2.353 178.260 176.094 -0.310 0.000 1.039 198 V CA 1.497 63.579 62.300 -0.364 0.000 1.016 198 V CB -1.051 30.290 31.823 -0.805 0.000 0.650 198 V HN 0.027 nan 8.190 nan 0.000 0.449 199 L N 0.027 121.085 121.223 -0.276 0.000 2.141 199 L HA -0.181 4.173 4.340 0.023 0.000 0.209 199 L C 2.548 179.390 176.870 -0.047 0.000 1.094 199 L CA 1.845 56.563 54.840 -0.202 0.000 0.763 199 L CB -0.591 41.222 42.059 -0.410 0.000 0.908 199 L HN 0.478 nan 8.230 nan 0.000 0.437 200 E N 0.909 121.116 120.200 0.011 0.000 2.077 200 E HA -0.224 4.140 4.350 0.023 0.000 0.193 200 E C 2.180 178.785 176.600 0.008 0.000 0.989 200 E CA 1.219 57.656 56.400 0.061 0.000 0.800 200 E CB 0.008 29.769 29.700 0.102 0.000 0.746 200 E HN 0.430 nan 8.360 nan 0.000 0.452 201 A N 0.501 123.298 122.820 -0.038 0.000 2.119 201 A HA 0.130 4.464 4.320 0.023 0.000 0.217 201 A C 2.146 179.684 177.584 -0.077 0.000 1.153 201 A CA 1.179 53.176 52.037 -0.067 0.000 0.692 201 A CB -0.280 18.650 19.000 -0.116 0.000 0.799 201 A HN 0.380 nan 8.150 nan 0.000 0.458 202 A N -1.859 120.908 122.820 -0.087 0.000 2.195 202 A HA 0.435 4.769 4.320 0.023 0.000 0.210 202 A C 1.666 179.232 177.584 -0.030 0.000 1.165 202 A CA 1.101 53.092 52.037 -0.078 0.000 0.806 202 A CB -0.579 18.352 19.000 -0.114 0.000 0.847 202 A HN 1.773 nan 8.150 nan 0.000 0.482 203 G N -0.771 108.024 108.800 -0.007 0.000 2.132 203 G HA2 -0.194 3.780 3.960 0.023 0.000 0.228 203 G HA3 -0.194 3.780 3.960 0.023 0.000 0.228 203 G C 0.046 174.969 174.900 0.039 0.000 1.000 203 G CA 0.257 45.366 45.100 0.016 0.000 0.693 203 G HN 1.084 nan 8.290 nan 0.000 0.515 204 I N -0.767 119.840 120.570 0.060 0.000 2.418 204 I HA 0.650 4.834 4.170 0.023 0.000 0.287 204 I C 0.883 177.142 176.117 0.236 0.000 1.008 204 I CA -1.540 59.829 61.300 0.115 0.000 1.104 204 I CB 0.688 38.745 38.000 0.095 0.000 1.264 204 I HN 0.066 nan 8.210 nan 0.000 0.438 205 R N 4.311 124.940 120.500 0.216 0.000 2.316 205 R HA 0.250 4.604 4.340 0.023 0.000 0.201 205 R C -0.282 176.037 176.300 0.031 0.000 0.888 205 R CA -0.089 56.133 56.100 0.204 0.000 1.041 205 R CB 0.384 30.726 30.300 0.069 0.000 1.115 205 R HN 0.600 nan 8.270 nan 0.000 0.559 206 E N 1.753 122.005 120.200 0.087 0.000 2.152 206 E HA 0.269 4.633 4.350 0.023 0.000 0.285 206 E C -1.055 175.622 176.600 0.129 0.000 1.043 206 E CA -0.211 56.172 56.400 -0.029 0.000 0.839 206 E CB 0.647 30.353 29.700 0.010 0.000 1.069 206 E HN 0.002 nan 8.360 nan 0.000 0.399 207 F N -0.022 119.929 119.950 0.001 0.000 2.746 207 F HA 0.331 4.858 4.527 -0.001 0.000 0.311 207 F C -1.334 174.463 175.800 -0.006 0.000 1.135 207 F CA -1.285 56.716 58.000 0.002 0.000 0.954 207 F CB 0.949 39.959 39.000 0.015 0.000 1.276 207 F HN 0.284 nan 8.300 nan 0.000 0.440 208 E N 2.746 123.079 120.200 0.222 0.000 2.336 208 E HA 0.762 5.126 4.350 0.023 0.000 0.267 208 E C -1.912 174.780 176.600 0.152 0.000 0.906 208 E CA -1.177 55.294 56.400 0.118 0.000 0.781 208 E CB 3.049 32.774 29.700 0.041 0.000 1.261 208 E HN 0.773 nan 8.360 nan 0.000 0.436 209 L N 1.877 123.160 121.223 0.101 0.000 2.313 209 L HA 0.462 4.816 4.340 0.023 0.000 0.283 209 L C -0.844 176.044 176.870 0.030 0.000 1.013 209 L CA -1.351 53.530 54.840 0.069 0.000 0.816 209 L CB 1.836 43.939 42.059 0.074 0.000 1.236 209 L HN 0.426 nan 8.230 nan 0.000 0.419 210 V N 1.770 121.695 119.914 0.018 0.000 2.313 210 V HA 0.262 4.395 4.120 0.023 0.000 0.278 210 V C 0.437 176.537 176.094 0.010 0.000 1.017 210 V CA -0.559 61.744 62.300 0.006 0.000 0.823 210 V CB 1.531 33.354 31.823 0.000 0.000 1.010 210 V HN 0.856 nan 8.190 nan 0.000 0.443 211 T N 0.723 115.282 114.554 0.008 0.000 2.889 211 T HA 0.437 4.801 4.350 0.023 0.000 0.291 211 T C 0.550 175.262 174.700 0.021 0.000 0.995 211 T CA -0.455 61.662 62.100 0.028 0.000 1.092 211 T CB 2.457 71.332 68.868 0.012 0.000 0.954 211 T HN 0.722 nan 8.240 nan 0.000 0.506 212 E N 0.780 121.003 120.200 0.038 0.000 2.332 212 E HA 0.072 4.436 4.350 0.023 0.000 0.202 212 E C 0.903 177.528 176.600 0.041 0.000 0.877 212 E CA 0.374 56.790 56.400 0.026 0.000 0.979 212 E CB 0.244 29.953 29.700 0.015 0.000 0.969 212 E HN 0.784 nan 8.360 nan 0.000 0.495 213 S N -0.000 115.743 115.700 0.072 0.000 3.002 213 S HA -0.244 4.239 4.470 0.023 0.000 0.289 213 S C 0.579 175.221 174.600 0.070 0.000 1.309 213 S CA 0.970 59.219 58.200 0.082 0.000 1.195 213 S CB -1.715 61.529 63.200 0.074 0.000 1.433 213 S HN 0.287 nan 8.310 nan 0.000 0.711 214 S N 2.312 118.047 115.700 0.059 0.000 3.570 214 S HA 0.320 4.804 4.470 0.023 0.000 0.259 214 S C 1.047 175.705 174.600 0.096 0.000 1.150 214 S CA 0.060 58.291 58.200 0.052 0.000 1.139 214 S CB -0.922 62.289 63.200 0.018 0.000 1.624 214 S HN 0.606 nan 8.310 nan 0.000 0.525 215 V N 3.529 123.495 119.914 0.088 0.000 4.198 215 V HA 0.064 4.198 4.120 0.023 0.000 0.293 215 V C 1.638 177.789 176.094 0.095 0.000 0.997 215 V CA 0.308 62.667 62.300 0.098 0.000 1.053 215 V CB -0.843 31.013 31.823 0.055 0.000 1.179 215 V HN 0.763 nan 8.190 nan 0.000 0.459 216 V N -2.573 117.354 119.914 0.022 0.000 2.070 216 V HA -0.268 3.866 4.120 0.023 0.000 0.100 216 V C 0.712 176.772 176.094 -0.056 0.000 0.533 216 V CA 2.419 64.676 62.300 -0.071 0.000 1.406 216 V CB -2.782 29.028 31.823 -0.022 0.000 1.610 216 V HN 1.348 nan 8.190 nan 0.000 0.921 217 Y N -0.959 119.338 120.300 -0.005 0.000 2.506 217 Y HA 0.494 5.057 4.550 0.023 0.000 0.290 217 Y C 0.868 176.980 175.900 0.355 0.000 1.003 217 Y CA 1.211 59.426 58.100 0.192 0.000 1.082 217 Y CB 1.665 40.208 38.460 0.138 0.000 1.399 217 Y HN 1.089 nan 8.280 nan 0.000 0.586 218 G N 0.954 109.983 108.800 0.383 0.000 2.392 218 G HA2 -0.030 3.943 3.960 0.023 0.000 0.677 218 G HA3 -0.030 3.943 3.960 0.023 0.000 0.677 218 G C -1.784 173.251 174.900 0.226 0.000 1.334 218 G CA -0.496 44.785 45.100 0.301 0.000 0.961 218 G HN 0.002 nan 8.290 nan 0.000 0.616 219 D N 1.951 122.439 120.400 0.147 0.000 2.524 219 D HA 0.378 5.031 4.640 0.023 0.000 0.222 219 D C 1.360 177.718 176.300 0.097 0.000 1.142 219 D CA 0.622 54.683 54.000 0.101 0.000 0.973 219 D CB 0.542 41.367 40.800 0.041 0.000 1.025 219 D HN 0.735 nan 8.370 nan 0.000 0.519 220 T N -1.917 112.714 114.554 0.128 0.000 2.754 220 T HA 0.548 4.911 4.350 0.023 0.000 0.286 220 T C 0.375 175.121 174.700 0.076 0.000 0.997 220 T CA -0.548 61.617 62.100 0.110 0.000 0.982 220 T CB 1.554 70.496 68.868 0.124 0.000 1.027 220 T HN -0.001 nan 8.240 nan 0.000 0.529 221 V N 0.458 120.402 119.914 0.050 0.000 3.087 221 V HA 0.513 4.647 4.120 0.023 0.000 0.306 221 V C -1.390 174.698 176.094 -0.010 0.000 1.187 221 V CA -1.016 61.303 62.300 0.030 0.000 0.999 221 V CB 2.433 34.279 31.823 0.038 0.000 1.049 221 V HN 1.056 nan 8.190 nan 0.000 0.431 222 D N 1.626 122.015 120.400 -0.019 0.000 2.863 222 D HA 0.436 5.090 4.640 0.023 0.000 0.245 222 D C -1.082 175.192 176.300 -0.045 0.000 1.211 222 D CA -0.242 53.728 54.000 -0.049 0.000 0.888 222 D CB 2.882 43.661 40.800 -0.035 0.000 1.483 222 D HN 0.256 nan 8.370 nan 0.000 0.533 223 V N 3.697 123.555 119.914 -0.092 0.000 2.406 223 V HA 0.328 4.462 4.120 0.023 0.000 0.272 223 V C 0.372 176.455 176.094 -0.017 0.000 1.043 223 V CA -0.197 62.070 62.300 -0.055 0.000 0.915 223 V CB 0.989 32.719 31.823 -0.155 0.000 0.988 223 V HN 0.449 nan 8.190 nan 0.000 0.466 224 M N 4.432 124.064 119.600 0.054 0.000 2.664 224 M HA 0.594 5.088 4.480 0.023 0.000 0.314 224 M C -0.528 175.839 176.300 0.111 0.000 1.200 224 M CA -1.263 54.070 55.300 0.056 0.000 0.916 224 M CB 1.722 34.343 32.600 0.036 0.000 1.717 224 M HN 0.478 nan 8.290 nan 0.000 0.470 225 K N 0.765 121.212 120.400 0.079 0.000 2.827 225 K HA 0.554 4.888 4.320 0.023 0.000 0.186 225 K C 0.039 176.667 176.600 0.046 0.000 1.093 225 K CA 0.679 57.018 56.287 0.088 0.000 0.993 225 K CB 0.042 32.595 32.500 0.088 0.000 1.199 225 K HN 0.943 nan 8.250 nan 0.000 0.598 226 G N 2.116 110.937 108.800 0.035 0.000 2.520 226 G HA2 -0.306 3.668 3.960 0.023 0.000 0.248 226 G HA3 -0.306 3.668 3.960 0.023 0.000 0.248 226 G C 0.240 175.148 174.900 0.013 0.000 1.161 226 G CA 0.118 45.228 45.100 0.018 0.000 0.946 226 G HN 0.491 nan 8.290 nan 0.000 0.565 227 D N 0.981 121.386 120.400 0.007 0.000 2.340 227 D HA 0.150 4.804 4.640 0.023 0.000 0.220 227 D C 0.863 177.164 176.300 0.001 0.000 1.039 227 D CA 0.203 54.205 54.000 0.002 0.000 0.866 227 D CB -0.141 40.659 40.800 -0.000 0.000 0.913 227 D HN 0.385 nan 8.370 nan 0.000 0.523 228 L N 1.514 122.740 121.223 0.006 0.000 2.309 228 L HA 0.371 4.725 4.340 0.023 0.000 0.282 228 L C 0.353 177.223 176.870 0.001 0.000 1.036 228 L CA -0.677 54.165 54.840 0.003 0.000 0.806 228 L CB 1.795 43.859 42.059 0.007 0.000 1.220 228 L HN -0.217 nan 8.230 nan 0.000 0.429 229 E N 2.262 122.453 120.200 -0.015 0.000 2.259 229 E HA 0.142 4.506 4.350 0.023 0.000 0.281 229 E C -0.081 176.496 176.600 -0.038 0.000 1.027 229 E CA -0.470 55.910 56.400 -0.033 0.000 0.838 229 E CB 1.687 31.357 29.700 -0.049 0.000 1.066 229 E HN 0.426 nan 8.360 nan 0.000 0.401 230 L N 2.309 123.500 121.223 -0.053 0.000 2.425 230 L HA 0.314 4.668 4.340 0.023 0.000 0.215 230 L C 0.415 177.192 176.870 -0.154 0.000 1.065 230 L CA 0.621 55.439 54.840 -0.036 0.000 0.842 230 L CB 0.160 42.222 42.059 0.004 0.000 1.033 230 L HN 0.567 nan 8.230 nan 0.000 0.474 231 A N -2.044 120.585 122.820 -0.319 0.000 2.586 231 A HA 0.730 5.064 4.320 0.023 0.000 0.290 231 A C -1.119 176.242 177.584 -0.371 0.000 1.086 231 A CA -0.331 51.346 52.037 -0.601 0.000 0.665 231 A CB 1.257 19.318 19.000 -1.565 0.000 1.279 231 A HN -0.184 nan 8.150 nan 0.000 0.423 232 S N -0.803 114.698 115.700 -0.333 0.000 2.557 232 S HA 0.781 5.264 4.470 0.023 0.000 0.291 232 S C -0.176 174.340 174.600 -0.139 0.000 1.116 232 S CA 0.276 58.375 58.200 -0.168 0.000 0.992 232 S CB 1.322 64.468 63.200 -0.090 0.000 1.028 232 S HN 2.089 nan 8.310 nan 0.000 0.484 233 G N 1.703 110.463 108.800 -0.067 0.000 2.680 233 G HA2 0.896 4.870 3.960 0.023 0.000 0.290 233 G HA3 0.896 4.870 3.960 0.023 0.000 0.290 233 G C -0.975 173.961 174.900 0.059 0.000 1.355 233 G CA -0.203 44.895 45.100 -0.003 0.000 0.903 233 G HN 1.172 nan 8.290 nan 0.000 0.474 234 A N -0.449 122.436 122.820 0.107 0.000 2.533 234 A HA 0.961 5.295 4.320 0.023 0.000 0.293 234 A C -0.685 176.832 177.584 -0.112 0.000 1.228 234 A CA -0.300 51.781 52.037 0.073 0.000 0.689 234 A CB 1.637 20.745 19.000 0.180 0.000 1.303 234 A HN 1.838 nan 8.150 nan 0.000 0.444 235 M N -1.027 118.297 119.600 -0.460 0.000 2.534 235 M HA 0.750 5.243 4.480 0.023 0.000 0.280 235 M C -0.290 175.241 176.300 -1.281 0.000 1.217 235 M CA -0.296 54.429 55.300 -0.959 0.000 0.893 235 M CB 1.679 33.984 32.600 -0.491 0.000 1.730 235 M HN 1.233 nan 8.290 nan 0.000 0.483 236 G N 0.632 108.322 108.800 -1.849 0.000 2.644 236 G HA2 0.801 4.775 3.960 0.023 0.000 0.307 236 G HA3 0.801 4.775 3.960 0.023 0.000 0.307 236 G C -3.221 171.385 174.900 -0.489 0.000 1.250 236 G CA -1.915 42.539 45.100 -1.076 0.000 0.996 236 G HN 0.477 nan 8.290 nan 0.000 0.489 237 P HA 0.025 nan 4.420 nan 0.000 0.264 237 P C -0.547 176.821 177.300 0.114 0.000 1.179 237 P CA 0.618 63.749 63.100 0.052 0.000 0.763 237 P CB 0.310 32.057 31.700 0.078 0.000 0.806 238 H N 2.864 122.048 119.070 0.190 0.000 2.851 238 H HA 0.166 4.736 4.556 0.023 0.000 0.372 238 H C 0.605 176.062 175.328 0.215 0.000 1.158 238 H CA -0.728 55.437 56.048 0.196 0.000 1.159 238 H CB 1.120 31.050 29.762 0.281 0.000 1.757 238 H HN 0.324 nan 8.280 nan 0.000 0.546 239 F N 2.191 122.074 119.950 -0.112 0.000 2.494 239 F HA 0.017 4.557 4.527 0.023 0.000 0.298 239 F C 1.325 177.280 175.800 0.258 0.000 1.106 239 F CA 0.464 58.496 58.000 0.053 0.000 1.452 239 F CB -0.584 38.372 39.000 -0.074 0.000 1.085 239 F HN 0.292 nan 8.300 nan 0.000 0.569 240 L N 0.287 121.614 121.223 0.174 0.000 2.341 240 L HA -0.045 4.308 4.340 0.023 0.000 0.214 240 L C 1.823 178.839 176.870 0.243 0.000 1.115 240 L CA 0.500 55.456 54.840 0.193 0.000 0.820 240 L CB -0.675 41.467 42.059 0.139 0.000 0.944 240 L HN 0.028 nan 8.230 nan 0.000 0.452 241 D N 0.407 121.017 120.400 0.350 0.000 2.190 241 D HA -0.254 4.400 4.640 0.023 0.000 0.200 241 D C 1.870 178.299 176.300 0.215 0.000 0.992 241 D CA 1.228 55.418 54.000 0.317 0.000 0.854 241 D CB 0.054 41.136 40.800 0.470 0.000 0.936 241 D HN 0.294 nan 8.370 nan 0.000 0.462 242 E N 1.524 121.837 120.200 0.190 0.000 2.033 242 E HA -0.207 4.157 4.350 0.023 0.000 0.199 242 E C 1.753 178.376 176.600 0.039 0.000 1.011 242 E CA 1.547 58.024 56.400 0.128 0.000 0.815 242 E CB -0.030 29.743 29.700 0.122 0.000 0.755 242 E HN 0.198 nan 8.360 nan 0.000 0.451 243 K N -1.013 119.361 120.400 -0.044 0.000 2.152 243 K HA -0.155 4.179 4.320 0.023 0.000 0.206 243 K C 1.587 177.940 176.600 -0.412 0.000 1.048 243 K CA 1.462 57.602 56.287 -0.246 0.000 0.933 243 K CB -0.287 31.999 32.500 -0.356 0.000 0.721 243 K HN 0.317 nan 8.250 nan 0.000 0.447 244 W N 1.437 122.618 121.300 -0.199 0.000 3.353 244 W HA 0.115 4.790 4.660 0.025 0.000 0.304 244 W C -0.526 175.956 176.519 -0.062 0.000 1.273 244 W CA -0.236 56.966 57.345 -0.239 0.000 1.773 244 W CB 0.062 29.120 29.460 -0.670 0.000 1.095 244 W HN 0.058 nan 8.180 nan 0.000 0.676 245 E N 0.533 120.820 120.200 0.146 0.000 2.360 245 E HA -0.221 4.143 4.350 0.023 0.000 0.238 245 E C -0.277 176.506 176.600 0.306 0.000 1.186 245 E CA 0.151 56.673 56.400 0.204 0.000 0.719 245 E CB -1.615 28.185 29.700 0.166 0.000 1.236 245 E HN 0.092 nan 8.360 nan 0.000 0.386 246 I N 0.981 121.725 120.570 0.289 0.000 2.354 246 I HA 0.157 4.341 4.170 0.023 0.000 0.292 246 I C 0.859 177.130 176.117 0.256 0.000 0.989 246 I CA -0.435 60.998 61.300 0.221 0.000 1.188 246 I CB 0.547 38.726 38.000 0.299 0.000 1.342 246 I HN 0.115 nan 8.210 nan 0.000 0.457 247 F N 1.848 121.891 119.950 0.154 0.000 2.706 247 F HA 0.446 4.987 4.527 0.024 0.000 0.313 247 F C 0.271 176.141 175.800 0.118 0.000 1.096 247 F CA -0.742 57.335 58.000 0.129 0.000 1.219 247 F CB -0.045 39.008 39.000 0.088 0.000 1.051 247 F HN 0.186 nan 8.300 nan 0.000 0.568 248 D N 2.082 122.325 120.400 -0.262 0.000 2.385 248 D HA 0.362 5.016 4.640 0.023 0.000 0.254 248 D C -2.629 173.681 176.300 0.016 0.000 1.053 248 D CA -1.423 52.493 54.000 -0.139 0.000 0.992 248 D CB 1.284 41.890 40.800 -0.323 0.000 1.145 248 D HN -0.074 nan 8.370 nan 0.000 0.523 249 P HA 0.260 nan 4.420 nan 0.000 0.277 249 P C -0.660 176.631 177.300 -0.016 0.000 1.240 249 P CA -0.489 62.577 63.100 -0.058 0.000 0.798 249 P CB 0.580 32.238 31.700 -0.070 0.000 0.979 250 W N 0.046 121.274 121.300 -0.121 0.000 3.025 250 W HA 0.681 5.354 4.660 0.021 0.000 0.343 250 W C -2.435 174.070 176.519 -0.024 0.000 1.246 250 W CA -1.064 56.186 57.345 -0.159 0.000 1.178 250 W CB 0.373 29.610 29.460 -0.370 0.000 1.463 250 W HN -0.006 nan 8.180 nan 0.000 0.578 251 V N 1.046 121.233 119.914 0.455 0.000 2.760 251 V HA 0.875 5.009 4.120 0.023 0.000 0.309 251 V C -0.123 176.326 176.094 0.592 0.000 1.077 251 V CA -0.347 62.160 62.300 0.346 0.000 0.910 251 V CB 1.781 33.702 31.823 0.163 0.000 1.008 251 V HN 0.900 nan 8.190 nan 0.000 0.424 252 G N 3.070 112.177 108.800 0.511 0.000 2.719 252 G HA2 0.701 4.674 3.960 0.023 0.000 0.298 252 G HA3 0.701 4.674 3.960 0.023 0.000 0.298 252 G C -2.314 172.715 174.900 0.215 0.000 1.411 252 G CA -0.550 44.785 45.100 0.391 0.000 0.991 252 G HN 0.592 nan 8.290 nan 0.000 0.509 253 L N 1.374 122.691 121.223 0.157 0.000 2.464 253 L HA 0.860 5.214 4.340 0.023 0.000 0.266 253 L C 0.069 176.972 176.870 0.056 0.000 0.965 253 L CA -0.461 54.412 54.840 0.054 0.000 0.833 253 L CB 2.092 44.204 42.059 0.089 0.000 1.296 253 L HN 0.827 nan 8.230 nan 0.000 0.405 254 G N 3.328 112.057 108.800 -0.119 0.000 2.461 254 G HA2 0.653 4.627 3.960 0.023 0.000 0.323 254 G HA3 0.653 4.627 3.960 0.023 0.000 0.323 254 G C -1.702 173.078 174.900 -0.200 0.000 1.229 254 G CA -0.266 44.819 45.100 -0.024 0.000 0.941 254 G HN 0.293 nan 8.290 nan 0.000 0.477 255 F N 0.704 120.643 119.950 -0.019 0.000 2.520 255 F HA 0.589 5.129 4.527 0.021 0.000 0.322 255 F C 0.709 176.508 175.800 -0.003 0.000 1.103 255 F CA -1.227 56.755 58.000 -0.029 0.000 0.926 255 F CB 2.571 41.537 39.000 -0.056 0.000 1.154 255 F HN 0.589 nan 8.300 nan 0.000 0.453 256 G N 3.433 112.324 108.800 0.150 0.000 2.350 256 G HA2 0.428 4.402 3.960 0.023 0.000 0.306 256 G HA3 0.428 4.402 3.960 0.023 0.000 0.306 256 G C 0.693 175.652 174.900 0.099 0.000 1.094 256 G CA -0.439 44.727 45.100 0.110 0.000 0.953 256 G HN 0.787 nan 8.290 nan 0.000 0.420 257 L N 1.851 123.129 121.223 0.092 0.000 2.083 257 L HA -0.083 4.271 4.340 0.023 0.000 0.209 257 L C 2.704 179.587 176.870 0.022 0.000 1.083 257 L CA 1.046 55.913 54.840 0.045 0.000 0.752 257 L CB -0.179 41.892 42.059 0.020 0.000 0.899 257 L HN 0.569 nan 8.230 nan 0.000 0.433 258 E N 0.837 121.049 120.200 0.021 0.000 2.152 258 E HA -0.256 4.108 4.350 0.023 0.000 0.192 258 E C 2.088 178.681 176.600 -0.013 0.000 0.983 258 E CA 0.905 57.302 56.400 -0.004 0.000 0.818 258 E CB -0.403 29.289 29.700 -0.014 0.000 0.758 258 E HN 0.506 nan 8.360 nan 0.000 0.467 259 R N 1.075 121.569 120.500 -0.009 0.000 2.090 259 R HA 0.015 4.369 4.340 0.023 0.000 0.228 259 R C 2.641 178.941 176.300 -0.000 0.000 1.110 259 R CA 0.739 56.829 56.100 -0.017 0.000 0.973 259 R CB -0.277 30.005 30.300 -0.030 0.000 0.869 259 R HN 0.265 nan 8.270 nan 0.000 0.440 260 L N 0.805 122.040 121.223 0.020 0.000 2.017 260 L HA -0.169 4.185 4.340 0.023 0.000 0.208 260 L C 2.111 178.986 176.870 0.008 0.000 1.073 260 L CA 1.384 56.241 54.840 0.029 0.000 0.745 260 L CB -0.211 41.875 42.059 0.045 0.000 0.894 260 L HN 0.313 nan 8.230 nan 0.000 0.432 261 L N -0.649 120.574 121.223 -0.001 0.000 2.017 261 L HA -0.284 4.070 4.340 0.023 0.000 0.208 261 L C 2.721 179.583 176.870 -0.013 0.000 1.073 261 L CA 1.870 56.705 54.840 -0.008 0.000 0.745 261 L CB -0.424 41.629 42.059 -0.010 0.000 0.894 261 L HN 0.459 nan 8.230 nan 0.000 0.432 262 M N -0.100 119.488 119.600 -0.020 0.000 2.108 262 M HA -0.253 4.241 4.480 0.023 0.000 0.261 262 M C 2.209 178.497 176.300 -0.021 0.000 1.066 262 M CA 1.942 57.225 55.300 -0.029 0.000 1.107 262 M CB -0.108 32.472 32.600 -0.034 0.000 1.356 262 M HN 0.143 nan 8.290 nan 0.000 0.406 263 I N -0.390 120.174 120.570 -0.010 0.000 2.202 263 I HA -0.279 3.905 4.170 0.023 0.000 0.242 263 I C 2.724 178.843 176.117 0.003 0.000 1.091 263 I CA 1.331 62.630 61.300 -0.001 0.000 1.368 263 I CB -0.574 37.432 38.000 0.009 0.000 1.058 263 I HN 0.383 nan 8.210 nan 0.000 0.410 264 R N 0.831 121.334 120.500 0.005 0.000 2.120 264 R HA -0.151 4.203 4.340 0.023 0.000 0.234 264 R C 1.647 177.947 176.300 -0.001 0.000 1.123 264 R CA 1.266 57.371 56.100 0.008 0.000 0.975 264 R CB 0.116 30.421 30.300 0.008 0.000 0.866 264 R HN 0.301 nan 8.270 nan 0.000 0.446 265 E N -0.900 119.293 120.200 -0.011 0.000 2.472 265 E HA 0.079 4.443 4.350 0.023 0.000 0.196 265 E C 0.681 177.262 176.600 -0.032 0.000 1.033 265 E CA 0.699 57.086 56.400 -0.022 0.000 0.886 265 E CB 0.745 30.426 29.700 -0.031 0.000 0.944 265 E HN 0.523 nan 8.360 nan 0.000 0.492 266 G N 2.304 111.088 108.800 -0.026 0.000 2.272 266 G HA2 -0.260 3.714 3.960 0.023 0.000 0.280 266 G HA3 -0.260 3.714 3.960 0.023 0.000 0.280 266 G C 0.268 175.140 174.900 -0.047 0.000 1.067 266 G CA 0.806 45.888 45.100 -0.031 0.000 0.902 266 G HN 0.200 nan 8.290 nan 0.000 0.500 267 T N -0.105 114.418 114.554 -0.052 0.000 2.899 267 T HA 0.422 4.786 4.350 0.023 0.000 0.284 267 T C 1.468 176.119 174.700 -0.083 0.000 1.004 267 T CA -0.244 61.816 62.100 -0.067 0.000 1.043 267 T CB 1.282 70.112 68.868 -0.063 0.000 1.013 267 T HN 0.213 nan 8.240 nan 0.000 0.518 268 Q N 0.629 120.359 119.800 -0.117 0.000 2.036 268 Q HA 0.058 4.412 4.340 0.023 0.000 0.195 268 Q C 0.282 176.138 176.000 -0.239 0.000 0.971 268 Q CA 1.358 57.037 55.803 -0.206 0.000 0.826 268 Q CB -0.014 28.539 28.738 -0.308 0.000 0.896 268 Q HN 0.591 nan 8.270 nan 0.000 0.449 269 H N 0.235 119.259 119.070 -0.077 0.000 2.467 269 H HA 0.116 4.686 4.556 0.023 0.000 0.326 269 H C 0.855 176.087 175.328 -0.161 0.000 1.094 269 H CA -0.367 55.616 56.048 -0.107 0.000 1.253 269 H CB 2.063 31.742 29.762 -0.140 0.000 1.439 269 H HN -0.077 nan 8.280 nan 0.000 0.479 270 V N 3.757 123.676 119.914 0.008 0.000 2.867 270 V HA -0.235 3.899 4.120 0.023 0.000 0.260 270 V C 1.473 177.495 176.094 -0.120 0.000 1.099 270 V CA 1.736 64.003 62.300 -0.055 0.000 1.122 270 V CB -0.064 31.733 31.823 -0.042 0.000 0.708 270 V HN 0.631 nan 8.190 nan 0.000 0.490 271 Q N 0.489 120.181 119.800 -0.180 0.000 2.224 271 Q HA -0.125 4.229 4.340 0.023 0.000 0.203 271 Q C 2.452 178.126 176.000 -0.542 0.000 0.970 271 Q CA 1.658 57.275 55.803 -0.310 0.000 0.865 271 Q CB -0.490 28.039 28.738 -0.349 0.000 0.922 271 Q HN 0.872 nan 8.270 nan 0.000 0.445 272 S N -0.239 115.047 115.700 -0.690 0.000 2.387 272 S HA -0.209 4.275 4.470 0.023 0.000 0.230 272 S C 1.577 176.050 174.600 -0.211 0.000 1.035 272 S CA 1.391 59.194 58.200 -0.663 0.000 1.014 272 S CB -0.123 62.898 63.200 -0.298 0.000 0.836 272 S HN 0.415 nan 8.310 nan 0.000 0.466 273 M N 0.958 120.475 119.600 -0.139 0.000 2.484 273 M HA 0.474 4.968 4.480 0.023 0.000 0.307 273 M C 0.444 176.718 176.300 -0.043 0.000 1.149 273 M CA -0.116 55.155 55.300 -0.048 0.000 0.972 273 M CB 0.827 33.412 32.600 -0.025 0.000 1.400 273 M HN 0.442 nan 8.290 nan 0.000 0.508 274 A N 0.810 123.588 122.820 -0.070 0.000 2.242 274 A HA 0.635 4.969 4.320 0.023 0.000 0.304 274 A C 0.021 177.591 177.584 -0.024 0.000 1.100 274 A CA -0.599 51.409 52.037 -0.047 0.000 0.860 274 A CB 0.584 19.548 19.000 -0.061 0.000 1.168 274 A HN 0.425 nan 8.150 nan 0.000 0.503 275 R N 0.137 120.620 120.500 -0.027 0.000 2.585 275 R HA 0.355 4.709 4.340 0.023 0.000 0.275 275 R C -0.037 176.267 176.300 0.007 0.000 1.018 275 R CA 0.858 56.948 56.100 -0.015 0.000 1.072 275 R CB 0.268 30.546 30.300 -0.037 0.000 0.953 275 R HN 0.703 nan 8.270 nan 0.000 0.419 276 S N 1.659 117.377 115.700 0.031 0.000 2.611 276 S HA 0.265 4.749 4.470 0.023 0.000 0.270 276 S C -0.394 174.244 174.600 0.063 0.000 1.131 276 S CA -0.836 57.402 58.200 0.064 0.000 0.826 276 S CB 0.972 64.246 63.200 0.123 0.000 1.095 276 S HN 0.543 nan 8.310 nan 0.000 0.461 277 L N 2.157 123.418 121.223 0.063 0.000 2.817 277 L HA 0.259 4.613 4.340 0.023 0.000 0.248 277 L C 1.720 178.606 176.870 0.028 0.000 1.133 277 L CA 0.606 55.469 54.840 0.037 0.000 0.935 277 L CB 0.536 42.608 42.059 0.022 0.000 1.266 277 L HN 0.752 nan 8.230 nan 0.000 0.535 278 S N -1.778 113.954 115.700 0.053 0.000 2.505 278 S HA 0.191 4.674 4.470 0.023 0.000 0.216 278 S C 0.255 174.765 174.600 -0.150 0.000 1.018 278 S CA -0.186 57.985 58.200 -0.048 0.000 0.911 278 S CB 0.138 63.300 63.200 -0.064 0.000 0.818 278 S HN 0.168 nan 8.310 nan 0.000 0.497 279 Y N 0.191 120.490 120.300 -0.001 0.000 2.633 279 Y HA 0.802 5.367 4.550 0.024 0.000 0.339 279 Y C -0.833 175.073 175.900 0.011 0.000 1.045 279 Y CA -1.488 56.616 58.100 0.007 0.000 1.098 279 Y CB 1.766 40.232 38.460 0.010 0.000 1.296 279 Y HN 0.143 nan 8.280 nan 0.000 0.494 280 L N 2.265 123.611 121.223 0.206 0.000 2.639 280 L HA 0.386 4.740 4.340 0.023 0.000 0.264 280 L C -0.756 176.190 176.870 0.126 0.000 0.948 280 L CA -0.473 54.440 54.840 0.121 0.000 0.912 280 L CB 1.446 43.546 42.059 0.068 0.000 1.294 280 L HN 0.726 nan 8.230 nan 0.000 0.412 281 D N 4.180 124.642 120.400 0.104 0.000 2.772 281 D HA -0.147 4.507 4.640 0.023 0.000 0.233 281 D C 1.139 177.553 176.300 0.189 0.000 1.143 281 D CA 2.369 56.440 54.000 0.119 0.000 0.700 281 D CB -0.931 39.915 40.800 0.076 0.000 1.076 281 D HN 1.593 nan 8.370 nan 0.000 0.430 282 G N -2.317 106.569 108.800 0.143 0.000 2.176 282 G HA2 -0.254 3.720 3.960 0.023 0.000 0.253 282 G HA3 -0.254 3.720 3.960 0.023 0.000 0.253 282 G C 0.292 175.308 174.900 0.192 0.000 0.979 282 G CA 0.276 45.446 45.100 0.115 0.000 0.641 282 G HN 0.911 nan 8.290 nan 0.000 0.530 283 V N 0.999 121.054 119.914 0.236 0.000 2.384 283 V HA 0.607 4.741 4.120 0.023 0.000 0.287 283 V C 0.798 176.966 176.094 0.124 0.000 1.020 283 V CA -1.057 61.349 62.300 0.177 0.000 0.850 283 V CB 1.526 33.434 31.823 0.140 0.000 0.987 283 V HN 0.448 nan 8.190 nan 0.000 0.436 284 R N 3.616 124.114 120.500 -0.004 0.000 2.484 284 R HA 0.188 4.542 4.340 0.023 0.000 0.293 284 R C 0.768 176.953 176.300 -0.192 0.000 1.023 284 R CA 0.309 56.191 56.100 -0.362 0.000 1.037 284 R CB 0.058 30.144 30.300 -0.356 0.000 0.951 284 R HN 0.731 nan 8.270 nan 0.000 0.418 285 L N 3.095 124.198 121.223 -0.201 0.000 2.275 285 L HA -0.104 4.250 4.340 0.023 0.000 0.215 285 L C 0.924 177.744 176.870 -0.084 0.000 1.119 285 L CA 0.758 55.537 54.840 -0.102 0.000 0.790 285 L CB -0.500 41.513 42.059 -0.076 0.000 0.919 285 L HN 0.713 nan 8.230 nan 0.000 0.443 286 N N 1.621 120.260 118.700 -0.103 0.000 3.210 286 N HA 0.116 4.870 4.740 0.023 0.000 0.314 286 N C 0.011 175.491 175.510 -0.050 0.000 1.291 286 N CA 0.176 53.188 53.050 -0.065 0.000 1.202 286 N CB -0.041 38.409 38.487 -0.062 0.000 1.475 286 N HN 0.286 nan 8.380 nan 0.000 0.554 287 I N 0.000 120.543 120.570 -0.045 0.000 2.984 287 I HA 0.000 4.184 4.170 0.023 0.000 0.288 287 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 287 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 287 I HN 0.000 nan 8.210 nan 0.000 0.494