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 1jcz_1_B DATA FIRST_RESID 4 DATA SEQUENCE KWTYFGPDGE NSWSKKYPSc GGLLQSPIDL HSDILQYDAS LTPLEFGYNL DATA SEQUENCE NKQFLLTNNG HSVKLNLPSD MXXXHIQGXX LQSRYSATQL HLHWGNPNPH DATA SEQUENCE GSEHTVSGQH FAAELHIVHY NSDLYPDAST ASNKSEGLAV LAVLIEMGSF DATA SEQUENCE NPSYDKIFSH LQHVKYKGQE AFVPGFNIEE LLPRTAEYYR YRGSLTTPPc DATA SEQUENCE NPTVLWTVFR NPVQISQEQL LALETALYCT HMDDPSEMIN NFRQVQKFDE DATA SEQUENCE RLVYTSFS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.792 176.600 0.320 0.000 0.988 4 K CA 0.000 56.408 56.287 0.201 0.000 0.838 4 K CB 0.000 32.544 32.500 0.074 0.000 1.064 5 W N 0.564 121.933 121.300 0.115 0.000 3.118 5 W HA 0.648 5.326 4.660 0.031 0.000 0.328 5 W C -1.348 175.250 176.519 0.131 0.000 1.239 5 W CA -0.510 56.871 57.345 0.061 0.000 1.176 5 W CB 0.806 30.090 29.460 -0.295 0.000 1.433 5 W HN 0.818 nan 8.180 nan 0.000 0.562 6 T N -2.201 112.609 114.554 0.427 0.000 2.681 6 T HA 0.439 4.803 4.350 0.024 0.000 0.296 6 T C -0.805 174.175 174.700 0.468 0.000 1.157 6 T CA -0.489 61.779 62.100 0.279 0.000 1.025 6 T CB 2.238 71.249 68.868 0.238 0.000 1.441 6 T HN 0.416 nan 8.240 nan 0.000 0.504 7 Y N -0.767 119.813 120.300 0.466 0.000 2.458 7 Y HA 0.581 5.142 4.550 0.018 0.000 0.256 7 Y C -0.269 175.552 175.900 -0.133 0.000 1.159 7 Y CA -0.479 57.784 58.100 0.271 0.000 1.261 7 Y CB 0.484 39.130 38.460 0.310 0.000 1.119 7 Y HN 0.441 nan 8.280 nan 0.000 0.524 8 F N -0.705 119.358 119.950 0.188 0.000 2.619 8 F HA 0.628 5.190 4.527 0.058 0.000 0.308 8 F C 0.507 176.358 175.800 0.084 0.000 1.097 8 F CA -0.874 57.179 58.000 0.088 0.000 0.953 8 F CB 1.724 40.763 39.000 0.065 0.000 1.287 8 F HN -0.032 nan 8.300 nan 0.000 0.446 9 G N 2.192 111.110 108.800 0.197 0.000 2.610 9 G HA2 -0.083 3.892 3.960 0.024 0.000 0.304 9 G HA3 -0.083 3.892 3.960 0.024 0.000 0.304 9 G C -2.320 172.635 174.900 0.092 0.000 1.309 9 G CA -0.493 44.692 45.100 0.141 0.000 0.906 9 G HN 0.531 nan 8.290 nan 0.000 0.521 10 P HA 0.055 nan 4.420 nan 0.000 0.225 10 P C 0.384 177.749 177.300 0.107 0.000 1.148 10 P CA 1.611 64.757 63.100 0.076 0.000 0.779 10 P CB 0.101 31.844 31.700 0.071 0.000 0.780 11 D N -0.163 120.329 120.400 0.153 0.000 2.388 11 D HA 0.151 4.805 4.640 0.024 0.000 0.221 11 D C 1.284 177.776 176.300 0.320 0.000 1.133 11 D CA 0.016 54.163 54.000 0.245 0.000 0.831 11 D CB 0.350 41.301 40.800 0.251 0.000 0.962 11 D HN 0.123 nan 8.370 nan 0.000 0.502 12 G N 1.390 110.276 108.800 0.143 0.000 2.683 12 G HA2 -0.010 3.964 3.960 0.024 0.000 0.260 12 G HA3 -0.010 3.964 3.960 0.024 0.000 0.260 12 G C 1.171 175.840 174.900 -0.386 0.000 1.238 12 G CA -0.308 44.781 45.100 -0.019 0.000 0.934 12 G HN 0.129 nan 8.290 nan 0.000 0.534 13 E N -0.386 119.268 120.200 -0.910 0.000 2.171 13 E HA -0.223 4.141 4.350 0.024 0.000 0.197 13 E C 1.428 177.464 176.600 -0.940 0.000 0.997 13 E CA 1.437 56.754 56.400 -1.804 0.000 0.810 13 E CB -0.171 28.604 29.700 -1.542 0.000 0.738 13 E HN 0.341 nan 8.360 nan 0.000 0.467 14 N N 0.236 118.637 118.700 -0.498 0.000 2.512 14 N HA 0.004 4.759 4.740 0.024 0.000 0.183 14 N C 0.817 176.241 175.510 -0.143 0.000 1.073 14 N CA 0.848 53.737 53.050 -0.269 0.000 0.911 14 N CB 0.289 38.663 38.487 -0.187 0.000 0.964 14 N HN 0.115 nan 8.380 nan 0.000 0.447 15 S N -0.912 114.723 115.700 -0.109 0.000 2.539 15 S HA 0.089 4.574 4.470 0.024 0.000 0.221 15 S C 0.915 175.645 174.600 0.217 0.000 0.987 15 S CA -0.579 57.652 58.200 0.053 0.000 0.929 15 S CB 0.161 63.409 63.200 0.081 0.000 0.832 15 S HN 0.362 nan 8.310 nan 0.000 0.492 16 W N 2.936 124.249 121.300 0.022 0.000 2.321 16 W HA -0.140 4.531 4.660 0.018 0.000 0.306 16 W C 2.652 179.234 176.519 0.106 0.000 1.217 16 W CA 1.080 58.461 57.345 0.058 0.000 1.257 16 W CB -1.586 27.820 29.460 -0.090 0.000 1.145 16 W HN 0.462 nan 8.180 nan 0.000 0.509 17 S N 0.027 115.891 115.700 0.273 0.000 2.465 17 S HA -0.186 4.299 4.470 0.024 0.000 0.241 17 S C 1.623 176.292 174.600 0.114 0.000 1.000 17 S CA 1.302 59.602 58.200 0.167 0.000 0.964 17 S CB -0.488 62.771 63.200 0.098 0.000 0.763 17 S HN 0.339 nan 8.310 nan 0.000 0.512 18 K N 1.183 121.652 120.400 0.117 0.000 2.097 18 K HA -0.028 4.306 4.320 0.024 0.000 0.206 18 K C 2.314 178.920 176.600 0.010 0.000 1.049 18 K CA 1.484 57.808 56.287 0.062 0.000 0.933 18 K CB -0.115 32.428 32.500 0.071 0.000 0.717 18 K HN 0.484 nan 8.250 nan 0.000 0.442 19 K N -0.371 120.024 120.400 -0.008 0.000 2.350 19 K HA 0.041 4.375 4.320 0.024 0.000 0.196 19 K C -0.378 175.957 176.600 -0.441 0.000 1.084 19 K CA 0.152 56.287 56.287 -0.254 0.000 0.967 19 K CB 0.585 32.858 32.500 -0.378 0.000 0.950 19 K HN -0.029 nan 8.250 nan 0.000 0.512 20 Y N 0.912 121.205 120.300 -0.011 0.000 2.712 20 Y HA 0.295 4.859 4.550 0.023 0.000 0.328 20 Y C -2.127 173.765 175.900 -0.013 0.000 0.995 20 Y CA -2.616 55.455 58.100 -0.048 0.000 1.283 20 Y CB 1.487 39.862 38.460 -0.142 0.000 1.092 20 Y HN 0.087 nan 8.280 nan 0.000 0.519 21 P HA -0.238 nan 4.420 nan 0.000 0.218 21 P C 1.488 178.832 177.300 0.073 0.000 1.154 21 P CA 1.997 65.134 63.100 0.061 0.000 0.872 21 P CB 0.358 32.076 31.700 0.030 0.000 0.790 22 S N -1.678 114.066 115.700 0.075 0.000 2.442 22 S HA -0.159 4.326 4.470 0.024 0.000 0.236 22 S C 1.806 176.452 174.600 0.076 0.000 1.007 22 S CA 1.122 59.360 58.200 0.063 0.000 0.965 22 S CB -1.306 61.922 63.200 0.047 0.000 0.773 22 S HN 0.282 nan 8.310 nan 0.000 0.504 23 c N 0.969 119.630 118.600 0.100 0.000 2.437 23 c HA 0.091 4.676 4.570 0.024 0.000 0.283 23 c C 2.313 176.469 174.090 0.110 0.000 1.424 23 c CA 0.446 56.854 56.329 0.133 0.000 1.782 23 c CB -1.498 41.150 42.510 0.230 0.000 1.833 23 c HN 0.689 nan 8.230 nan 0.000 0.532 24 G N -0.503 108.349 108.800 0.086 0.000 3.453 24 G HA2 0.467 4.442 3.960 0.024 0.000 0.263 24 G HA3 0.467 4.442 3.960 0.024 0.000 0.263 24 G C 0.686 175.615 174.900 0.048 0.000 1.060 24 G CA 0.686 45.821 45.100 0.058 0.000 0.793 24 G HN 0.555 nan 8.290 nan 0.000 0.532 25 G N -0.098 108.736 108.800 0.056 0.000 2.574 25 G HA2 0.561 4.536 3.960 0.024 0.000 0.248 25 G HA3 0.561 4.536 3.960 0.024 0.000 0.248 25 G C 0.031 174.963 174.900 0.054 0.000 1.422 25 G CA -0.810 44.319 45.100 0.049 0.000 1.051 25 G HN 0.196 nan 8.290 nan 0.000 0.560 26 L N -0.525 120.730 121.223 0.054 0.000 2.469 26 L HA 0.354 4.709 4.340 0.024 0.000 0.253 26 L C 0.682 177.613 176.870 0.101 0.000 1.143 26 L CA -0.594 54.281 54.840 0.058 0.000 0.804 26 L CB 0.598 42.681 42.059 0.040 0.000 1.214 26 L HN 0.457 nan 8.230 nan 0.000 0.476 27 L N -0.062 121.235 121.223 0.123 0.000 3.678 27 L HA -0.226 4.129 4.340 0.024 0.000 0.425 27 L C -0.272 176.767 176.870 0.281 0.000 1.240 27 L CA 0.013 54.994 54.840 0.234 0.000 0.876 27 L CB -1.558 40.635 42.059 0.223 0.000 1.766 27 L HN 0.673 nan 8.230 nan 0.000 0.917 28 Q N 0.256 120.195 119.800 0.231 0.000 2.293 28 Q HA 0.507 4.862 4.340 0.024 0.000 0.251 28 Q C 0.377 176.508 176.000 0.217 0.000 0.930 28 Q CA 0.191 56.114 55.803 0.202 0.000 0.893 28 Q CB 1.817 30.634 28.738 0.131 0.000 1.215 28 Q HN 0.280 nan 8.270 nan 0.000 0.425 29 S N 2.840 118.645 115.700 0.175 0.000 2.648 29 S HA 0.671 5.155 4.470 0.024 0.000 0.305 29 S C -2.285 172.282 174.600 -0.055 0.000 1.094 29 S CA -1.173 57.047 58.200 0.032 0.000 0.983 29 S CB 1.830 65.047 63.200 0.028 0.000 1.101 29 S HN 0.462 nan 8.310 nan 0.000 0.514 30 P HA 0.516 nan 4.420 nan 0.000 0.282 30 P C -0.887 176.154 177.300 -0.431 0.000 1.287 30 P CA -0.535 62.166 63.100 -0.664 0.000 0.792 30 P CB 0.488 31.661 31.700 -0.877 0.000 1.163 31 I N -4.056 116.207 120.570 -0.512 0.000 3.174 31 I HA 0.588 4.772 4.170 0.024 0.000 0.313 31 I C -1.106 174.848 176.117 -0.272 0.000 1.155 31 I CA -1.309 59.778 61.300 -0.355 0.000 0.977 31 I CB 2.201 39.831 38.000 -0.616 0.000 1.248 31 I HN 0.050 nan 8.210 nan 0.000 0.453 32 D N 2.742 123.036 120.400 -0.178 0.000 2.280 32 D HA 0.407 5.062 4.640 0.024 0.000 0.243 32 D C -0.841 175.445 176.300 -0.025 0.000 1.129 32 D CA -0.206 53.727 54.000 -0.111 0.000 0.848 32 D CB 1.083 41.809 40.800 -0.122 0.000 1.107 32 D HN 0.562 nan 8.370 nan 0.000 0.471 33 L N 6.070 127.208 121.223 -0.142 0.000 2.334 33 L HA 0.283 4.637 4.340 0.024 0.000 0.286 33 L C 0.005 176.866 176.870 -0.015 0.000 1.108 33 L CA -0.534 54.160 54.840 -0.244 0.000 0.875 33 L CB -0.159 41.481 42.059 -0.699 0.000 1.246 33 L HN 0.462 nan 8.230 nan 0.000 0.439 34 H N 0.437 119.454 119.070 -0.088 0.000 2.768 34 H HA 0.280 4.851 4.556 0.025 0.000 0.371 34 H C 0.747 176.083 175.328 0.013 0.000 1.151 34 H CA -0.475 55.564 56.048 -0.015 0.000 1.165 34 H CB 1.247 30.992 29.762 -0.028 0.000 1.722 34 H HN 0.412 nan 8.280 nan 0.000 0.543 35 S N 1.675 117.395 115.700 0.032 0.000 2.408 35 S HA -0.348 4.136 4.470 0.024 0.000 0.241 35 S C 1.010 175.538 174.600 -0.119 0.000 1.080 35 S CA 1.910 60.099 58.200 -0.019 0.000 1.109 35 S CB -0.652 62.574 63.200 0.044 0.000 0.966 35 S HN 0.747 nan 8.310 nan 0.000 0.449 36 D N 2.027 122.347 120.400 -0.133 0.000 2.239 36 D HA -0.113 4.541 4.640 0.024 0.000 0.202 36 D C 1.769 177.938 176.300 -0.218 0.000 0.993 36 D CA 1.776 55.701 54.000 -0.125 0.000 0.874 36 D CB -0.278 40.543 40.800 0.035 0.000 0.922 36 D HN 0.842 nan 8.370 nan 0.000 0.464 37 I N -2.664 117.664 120.570 -0.402 0.000 4.081 37 I HA 0.200 4.385 4.170 0.024 0.000 0.333 37 I C 0.212 176.196 176.117 -0.222 0.000 1.413 37 I CA -0.294 60.850 61.300 -0.260 0.000 1.110 37 I CB 0.193 38.060 38.000 -0.222 0.000 1.082 37 I HN -0.254 nan 8.210 nan 0.000 0.402 38 L N 1.767 122.867 121.223 -0.205 0.000 2.399 38 L HA 0.613 4.968 4.340 0.024 0.000 0.265 38 L C -0.381 176.382 176.870 -0.177 0.000 1.089 38 L CA -0.412 54.330 54.840 -0.163 0.000 0.802 38 L CB 1.135 43.154 42.059 -0.065 0.000 1.180 38 L HN 0.161 nan 8.230 nan 0.000 0.454 39 Q N 1.064 120.742 119.800 -0.204 0.000 2.331 39 Q HA 0.220 4.574 4.340 0.024 0.000 0.249 39 Q C -1.385 174.609 176.000 -0.011 0.000 0.913 39 Q CA -0.534 55.195 55.803 -0.124 0.000 0.874 39 Q CB 1.141 29.749 28.738 -0.218 0.000 1.384 39 Q HN 0.360 nan 8.270 nan 0.000 0.427 40 Y N 2.903 123.145 120.300 -0.097 0.000 2.526 40 Y HA 0.440 5.005 4.550 0.024 0.000 0.330 40 Y C -0.802 175.092 175.900 -0.009 0.000 1.156 40 Y CA 0.326 58.356 58.100 -0.117 0.000 1.419 40 Y CB 0.806 39.191 38.460 -0.126 0.000 1.250 40 Y HN 0.637 nan 8.280 nan 0.000 0.540 41 D N 4.421 124.347 120.400 -0.790 0.000 2.620 41 D HA 0.401 5.056 4.640 0.024 0.000 0.252 41 D C 0.001 175.810 176.300 -0.818 0.000 1.207 41 D CA -0.081 53.521 54.000 -0.664 0.000 0.884 41 D CB 1.741 42.394 40.800 -0.246 0.000 1.262 41 D HN 0.703 nan 8.370 nan 0.000 0.552 42 A N 2.466 124.851 122.820 -0.725 0.000 2.168 42 A HA -0.040 4.294 4.320 0.024 0.000 0.215 42 A C 1.789 179.270 177.584 -0.173 0.000 1.152 42 A CA 1.297 53.121 52.037 -0.355 0.000 0.716 42 A CB -0.281 18.620 19.000 -0.165 0.000 0.794 42 A HN 0.536 nan 8.150 nan 0.000 0.465 43 S N -0.383 115.208 115.700 -0.181 0.000 2.522 43 S HA 0.144 4.628 4.470 0.024 0.000 0.227 43 S C 0.643 175.204 174.600 -0.065 0.000 0.986 43 S CA -0.001 58.135 58.200 -0.107 0.000 0.929 43 S CB -0.547 62.583 63.200 -0.116 0.000 0.769 43 S HN 0.389 nan 8.310 nan 0.000 0.529 44 L N 4.041 125.217 121.223 -0.078 0.000 2.395 44 L HA 0.231 4.586 4.340 0.024 0.000 0.268 44 L C 0.729 177.637 176.870 0.063 0.000 1.223 44 L CA -0.510 54.346 54.840 0.027 0.000 1.093 44 L CB -0.690 41.354 42.059 -0.025 0.000 1.349 44 L HN 0.332 nan 8.230 nan 0.000 0.427 45 T N -0.285 114.323 114.554 0.090 0.000 2.849 45 T HA 0.393 4.758 4.350 0.024 0.000 0.284 45 T C -2.249 172.556 174.700 0.175 0.000 1.004 45 T CA -1.729 60.425 62.100 0.089 0.000 1.021 45 T CB 0.602 69.493 68.868 0.040 0.000 1.013 45 T HN 0.129 nan 8.240 nan 0.000 0.527 46 P HA 0.240 nan 4.420 nan 0.000 0.266 46 P C -0.527 176.786 177.300 0.022 0.000 1.195 46 P CA -0.238 62.955 63.100 0.156 0.000 0.768 46 P CB 0.296 32.050 31.700 0.092 0.000 0.838 47 L N 2.539 123.726 121.223 -0.060 0.000 2.399 47 L HA 0.322 4.677 4.340 0.024 0.000 0.266 47 L C 0.862 177.333 176.870 -0.666 0.000 1.114 47 L CA -0.319 54.300 54.840 -0.368 0.000 0.804 47 L CB 0.596 42.360 42.059 -0.491 0.000 1.146 47 L HN 0.324 nan 8.230 nan 0.000 0.451 48 E N 1.783 121.580 120.200 -0.671 0.000 2.171 48 E HA 0.452 4.817 4.350 0.024 0.000 0.271 48 E C -1.436 174.671 176.600 -0.821 0.000 0.916 48 E CA -0.485 55.547 56.400 -0.612 0.000 0.774 48 E CB 1.859 31.404 29.700 -0.260 0.000 1.128 48 E HN 0.217 nan 8.360 nan 0.000 0.403 49 F N -0.331 119.445 119.950 -0.290 0.000 2.483 49 F HA 0.364 4.906 4.527 0.025 0.000 0.329 49 F C 1.697 177.279 175.800 -0.363 0.000 1.064 49 F CA -0.709 56.931 58.000 -0.600 0.000 0.986 49 F CB 1.134 39.389 39.000 -1.241 0.000 1.218 49 F HN 0.695 nan 8.300 nan 0.000 0.484 50 G N 0.376 109.168 108.800 -0.014 0.000 2.389 50 G HA2 -0.389 3.586 3.960 0.024 0.000 0.319 50 G HA3 -0.389 3.586 3.960 0.024 0.000 0.319 50 G C 0.789 175.709 174.900 0.034 0.000 0.972 50 G CA 1.162 46.249 45.100 -0.022 0.000 0.740 50 G HN 0.680 nan 8.290 nan 0.000 0.516 51 Y N -0.363 119.868 120.300 -0.114 0.000 2.516 51 Y HA 0.090 4.655 4.550 0.024 0.000 0.291 51 Y C 1.808 177.590 175.900 -0.197 0.000 1.131 51 Y CA 0.490 58.502 58.100 -0.146 0.000 1.281 51 Y CB 0.022 38.429 38.460 -0.088 0.000 1.013 51 Y HN 0.332 nan 8.280 nan 0.000 0.554 52 N N 1.471 120.175 118.700 0.008 0.000 2.739 52 N HA 0.114 4.869 4.740 0.024 0.000 0.266 52 N C -0.284 175.180 175.510 -0.077 0.000 1.168 52 N CA 0.114 53.139 53.050 -0.043 0.000 1.055 52 N CB -0.402 38.087 38.487 0.003 0.000 1.393 52 N HN 0.131 nan 8.380 nan 0.000 0.514 53 L N 1.727 122.835 121.223 -0.193 0.000 2.420 53 L HA 0.075 4.429 4.340 0.024 0.000 0.198 53 L C 1.327 178.202 176.870 0.009 0.000 1.165 53 L CA -0.299 54.443 54.840 -0.163 0.000 0.863 53 L CB -0.094 41.628 42.059 -0.561 0.000 1.371 53 L HN 0.582 nan 8.230 nan 0.000 0.536 54 N N -0.512 118.219 118.700 0.051 0.000 2.577 54 N HA -0.268 4.486 4.740 0.024 0.000 0.244 54 N C -0.368 175.119 175.510 -0.039 0.000 1.205 54 N CA 0.881 53.935 53.050 0.007 0.000 0.740 54 N CB -0.701 37.788 38.487 0.002 0.000 1.123 54 N HN 0.366 nan 8.380 nan 0.000 0.562 55 K N 0.634 121.012 120.400 -0.036 0.000 2.435 55 K HA 0.327 4.661 4.320 0.024 0.000 0.251 55 K C -1.286 175.140 176.600 -0.290 0.000 0.954 55 K CA -0.603 55.561 56.287 -0.205 0.000 0.820 55 K CB 1.500 33.859 32.500 -0.235 0.000 1.292 55 K HN -0.032 nan 8.250 nan 0.000 0.436 56 Q N 2.161 121.628 119.800 -0.556 0.000 2.274 56 Q HA 0.414 4.769 4.340 0.024 0.000 0.260 56 Q C -1.299 174.241 176.000 -0.767 0.000 0.974 56 Q CA -0.722 54.762 55.803 -0.532 0.000 0.876 56 Q CB 1.574 29.837 28.738 -0.791 0.000 1.297 56 Q HN 0.340 nan 8.270 nan 0.000 0.446 57 F N 1.138 121.035 119.950 -0.088 0.000 2.520 57 F HA 0.325 4.866 4.527 0.023 0.000 0.322 57 F C -0.387 175.488 175.800 0.125 0.000 1.103 57 F CA -1.080 56.915 58.000 -0.008 0.000 0.926 57 F CB 1.064 40.041 39.000 -0.037 0.000 1.154 57 F HN 0.340 nan 8.300 nan 0.000 0.453 58 L N 4.426 125.827 121.223 0.296 0.000 2.418 58 L HA 0.340 4.695 4.340 0.024 0.000 0.274 58 L C -0.824 176.159 176.870 0.188 0.000 1.135 58 L CA -0.050 54.959 54.840 0.282 0.000 0.870 58 L CB 0.178 42.373 42.059 0.227 0.000 1.154 58 L HN 0.562 nan 8.230 nan 0.000 0.462 59 L N 5.379 126.687 121.223 0.141 0.000 2.295 59 L HA 0.678 5.033 4.340 0.024 0.000 0.285 59 L C -0.365 176.564 176.870 0.098 0.000 1.035 59 L CA 0.413 55.323 54.840 0.117 0.000 0.806 59 L CB 1.693 43.809 42.059 0.095 0.000 1.214 59 L HN 0.708 nan 8.230 nan 0.000 0.426 60 T N 3.504 118.127 114.554 0.115 0.000 2.909 60 T HA 0.355 4.719 4.350 0.024 0.000 0.299 60 T C -1.100 173.672 174.700 0.119 0.000 1.073 60 T CA -0.652 61.510 62.100 0.102 0.000 0.999 60 T CB 1.387 70.309 68.868 0.091 0.000 1.098 60 T HN 0.532 nan 8.240 nan 0.000 0.477 61 N N 2.518 121.281 118.700 0.105 0.000 2.501 61 N HA 0.137 4.892 4.740 0.024 0.000 0.245 61 N C 0.207 175.751 175.510 0.057 0.000 0.974 61 N CA -0.591 52.521 53.050 0.104 0.000 0.941 61 N CB 0.663 39.211 38.487 0.102 0.000 1.122 61 N HN 0.630 nan 8.380 nan 0.000 0.507 62 N N 3.141 121.868 118.700 0.044 0.000 2.268 62 N HA 0.138 4.893 4.740 0.024 0.000 0.204 62 N C 1.032 176.423 175.510 -0.199 0.000 1.124 62 N CA 0.391 53.431 53.050 -0.017 0.000 0.838 62 N CB -0.044 38.477 38.487 0.056 0.000 0.994 62 N HN 0.674 nan 8.380 nan 0.000 0.489 63 G N -0.104 108.579 108.800 -0.196 0.000 2.199 63 G HA2 -0.302 3.672 3.960 0.024 0.000 0.254 63 G HA3 -0.302 3.672 3.960 0.024 0.000 0.254 63 G C 0.655 175.287 174.900 -0.447 0.000 0.982 63 G CA 0.556 45.437 45.100 -0.365 0.000 0.632 63 G HN 0.550 nan 8.290 nan 0.000 0.529 64 H N -0.787 118.246 119.070 -0.061 0.000 2.927 64 H HA 0.501 5.072 4.556 0.024 0.000 0.255 64 H C 1.163 176.533 175.328 0.070 0.000 0.974 64 H CA 1.214 57.260 56.048 -0.003 0.000 1.199 64 H CB 1.156 30.883 29.762 -0.058 0.000 1.447 64 H HN 0.556 nan 8.280 nan 0.000 0.467 65 S N -0.251 115.556 115.700 0.179 0.000 2.683 65 S HA 0.342 4.827 4.470 0.024 0.000 0.269 65 S C -1.769 172.995 174.600 0.273 0.000 1.165 65 S CA -0.441 57.869 58.200 0.183 0.000 0.840 65 S CB 1.218 64.489 63.200 0.120 0.000 1.169 65 S HN -0.030 nan 8.310 nan 0.000 0.490 66 V N 2.520 122.664 119.914 0.383 0.000 2.370 66 V HA 0.752 4.886 4.120 0.024 0.000 0.283 66 V C -0.561 175.705 176.094 0.286 0.000 1.023 66 V CA -0.234 62.249 62.300 0.305 0.000 0.857 66 V CB 0.884 32.892 31.823 0.307 0.000 0.985 66 V HN 0.829 nan 8.190 nan 0.000 0.443 67 K N 5.581 126.116 120.400 0.224 0.000 2.324 67 K HA 0.630 4.964 4.320 0.024 0.000 0.253 67 K C -1.760 174.942 176.600 0.171 0.000 0.932 67 K CA -0.910 55.508 56.287 0.219 0.000 0.799 67 K CB 1.930 34.542 32.500 0.187 0.000 1.154 67 K HN 0.656 nan 8.250 nan 0.000 0.425 68 L N 4.044 125.359 121.223 0.153 0.000 2.305 68 L HA 0.431 4.785 4.340 0.024 0.000 0.284 68 L C -1.177 175.752 176.870 0.098 0.000 1.013 68 L CA -0.374 54.536 54.840 0.117 0.000 0.819 68 L CB 1.251 43.357 42.059 0.077 0.000 1.227 68 L HN 0.600 nan 8.230 nan 0.000 0.417 69 N N 5.119 123.895 118.700 0.126 0.000 2.513 69 N HA 0.441 5.195 4.740 0.024 0.000 0.268 69 N C -0.944 174.636 175.510 0.117 0.000 1.180 69 N CA 0.106 53.227 53.050 0.119 0.000 0.948 69 N CB 0.884 39.453 38.487 0.137 0.000 1.083 69 N HN 0.555 nan 8.380 nan 0.000 0.455 70 L N 2.940 124.193 121.223 0.049 0.000 2.333 70 L HA 0.593 4.948 4.340 0.024 0.000 0.269 70 L C -2.082 174.821 176.870 0.055 0.000 1.010 70 L CA -1.894 52.930 54.840 -0.026 0.000 0.818 70 L CB 2.274 44.216 42.059 -0.195 0.000 1.306 70 L HN 0.341 nan 8.230 nan 0.000 0.430 71 P HA 0.106 nan 4.420 nan 0.000 0.284 71 P C 0.200 177.542 177.300 0.071 0.000 1.253 71 P CA -0.515 62.655 63.100 0.116 0.000 0.800 71 P CB 1.503 33.316 31.700 0.189 0.000 0.961 72 S N 0.491 116.261 115.700 0.118 0.000 2.595 72 S HA -0.104 4.381 4.470 0.024 0.000 0.235 72 S C 0.970 175.648 174.600 0.129 0.000 0.974 72 S CA 0.625 58.912 58.200 0.144 0.000 0.942 72 S CB -0.814 62.515 63.200 0.215 0.000 0.766 72 S HN 0.382 nan 8.310 nan 0.000 0.536 73 D N 2.064 122.526 120.400 0.103 0.000 2.224 73 D HA 0.033 4.687 4.640 0.024 0.000 0.205 73 D C 1.340 177.680 176.300 0.068 0.000 0.965 73 D CA 0.901 54.965 54.000 0.107 0.000 0.852 73 D CB -0.148 40.694 40.800 0.071 0.000 0.947 73 D HN 0.674 nan 8.370 nan 0.000 0.494 79 I N 1.563 122.324 120.570 0.318 0.000 2.396 79 I HA 0.147 4.331 4.170 0.024 0.000 0.292 79 I C -0.076 176.077 176.117 0.060 0.000 0.999 79 I CA -0.352 60.981 61.300 0.055 0.000 1.310 79 I CB 1.554 39.471 38.000 -0.138 0.000 1.404 79 I HN 0.411 nan 8.210 nan 0.000 0.496 80 Q N 4.617 124.375 119.800 -0.070 0.000 2.337 80 Q HA 0.796 5.151 4.340 0.024 0.000 0.266 80 Q C -0.518 175.403 176.000 -0.131 0.000 1.023 80 Q CA -0.275 55.498 55.803 -0.050 0.000 0.829 80 Q CB 2.082 30.805 28.738 -0.025 0.000 1.306 80 Q HN 0.887 nan 8.270 nan 0.000 0.449 85 Q N 0.476 120.301 119.800 0.042 0.000 2.077 85 Q HA -0.071 4.284 4.340 0.024 0.000 0.206 85 Q C 0.158 176.158 176.000 -0.001 0.000 0.989 85 Q CA 1.936 57.751 55.803 0.019 0.000 0.853 85 Q CB 0.202 28.955 28.738 0.024 0.000 0.907 85 Q HN 0.624 nan 8.270 nan 0.000 0.418 86 S N -0.700 115.017 115.700 0.029 0.000 2.648 86 S HA 0.437 4.922 4.470 0.024 0.000 0.305 86 S C -0.834 173.687 174.600 -0.131 0.000 1.094 86 S CA -0.947 57.178 58.200 -0.125 0.000 0.983 86 S CB 1.717 64.736 63.200 -0.301 0.000 1.101 86 S HN 0.364 nan 8.310 nan 0.000 0.514 87 R N 0.668 121.023 120.500 -0.242 0.000 2.390 87 R HA 0.297 4.652 4.340 0.024 0.000 0.291 87 R C -1.750 174.346 176.300 -0.339 0.000 1.070 87 R CA -0.068 55.911 56.100 -0.202 0.000 1.014 87 R CB 0.257 30.390 30.300 -0.278 0.000 1.007 87 R HN 0.639 nan 8.270 nan 0.000 0.466 88 Y N 1.667 121.900 120.300 -0.112 0.000 2.328 88 Y HA 0.285 4.849 4.550 0.024 0.000 0.336 88 Y C -0.175 175.716 175.900 -0.016 0.000 0.960 88 Y CA -0.410 57.624 58.100 -0.110 0.000 1.134 88 Y CB 2.431 40.839 38.460 -0.088 0.000 1.166 88 Y HN 0.558 nan 8.280 nan 0.000 0.464 89 S N 2.196 117.807 115.700 -0.148 0.000 2.541 89 S HA 0.724 5.209 4.470 0.024 0.000 0.283 89 S C -0.022 174.574 174.600 -0.007 0.000 1.196 89 S CA -0.893 57.262 58.200 -0.075 0.000 1.062 89 S CB 1.151 64.152 63.200 -0.332 0.000 1.009 89 S HN 0.779 nan 8.310 nan 0.000 0.502 90 A N 1.596 124.428 122.820 0.019 0.000 2.425 90 A HA 0.470 4.805 4.320 0.024 0.000 0.242 90 A C 1.110 178.682 177.584 -0.020 0.000 1.077 90 A CA 0.073 51.929 52.037 -0.301 0.000 0.781 90 A CB 0.253 18.975 19.000 -0.464 0.000 1.020 90 A HN 0.826 nan 8.150 nan 0.000 0.494 91 T N -0.717 113.822 114.554 -0.024 0.000 3.115 91 T HA 0.341 4.705 4.350 0.024 0.000 0.256 91 T C 0.037 174.758 174.700 0.034 0.000 0.970 91 T CA 1.186 63.340 62.100 0.090 0.000 1.010 91 T CB -0.091 68.877 68.868 0.167 0.000 1.151 91 T HN 1.062 nan 8.240 nan 0.000 0.479 92 Q N 0.867 120.668 119.800 0.002 0.000 2.776 92 Q HA 0.607 4.962 4.340 0.024 0.000 0.289 92 Q C -1.952 174.087 176.000 0.065 0.000 0.912 92 Q CA -1.220 54.611 55.803 0.048 0.000 0.789 92 Q CB 0.975 29.786 28.738 0.122 0.000 1.498 92 Q HN 0.302 nan 8.270 nan 0.000 0.408 93 L N -1.897 119.384 121.223 0.096 0.000 2.371 93 L HA 0.964 5.319 4.340 0.024 0.000 0.262 93 L C -0.719 176.274 176.870 0.205 0.000 1.006 93 L CA -0.435 54.459 54.840 0.092 0.000 0.818 93 L CB 2.202 44.257 42.059 -0.006 0.000 1.354 93 L HN 0.963 nan 8.230 nan 0.000 0.415 94 H N 0.171 119.341 119.070 0.166 0.000 2.948 94 H HA 0.773 5.343 4.556 0.024 0.000 0.315 94 H C -1.784 173.626 175.328 0.136 0.000 1.360 94 H CA -0.992 55.150 56.048 0.157 0.000 1.125 94 H CB 1.376 31.220 29.762 0.137 0.000 1.844 94 H HN 0.704 nan 8.280 nan 0.000 0.529 95 L N 0.417 121.779 121.223 0.233 0.000 2.283 95 L HA 0.496 4.851 4.340 0.024 0.000 0.259 95 L C -0.549 176.303 176.870 -0.030 0.000 1.027 95 L CA -0.867 54.099 54.840 0.211 0.000 0.828 95 L CB 2.285 44.655 42.059 0.519 0.000 1.380 95 L HN 0.580 nan 8.230 nan 0.000 0.425 96 H N -0.143 119.116 119.070 0.314 0.000 2.771 96 H HA 0.456 5.026 4.556 0.022 0.000 0.361 96 H C -1.607 173.876 175.328 0.258 0.000 1.108 96 H CA -0.675 55.424 56.048 0.085 0.000 1.201 96 H CB 2.141 31.960 29.762 0.094 0.000 1.681 96 H HN 0.692 nan 8.280 nan 0.000 0.534 97 W N 1.270 122.699 121.300 0.215 0.000 2.961 97 W HA 0.668 5.335 4.660 0.012 0.000 0.368 97 W C -0.285 176.326 176.519 0.153 0.000 1.213 97 W CA -0.963 56.445 57.345 0.105 0.000 1.173 97 W CB 0.262 29.745 29.460 0.039 0.000 1.487 97 W HN 0.651 nan 8.180 nan 0.000 0.585 98 G N 0.703 109.700 108.800 0.328 0.000 3.387 98 G HA2 0.502 4.476 3.960 0.024 0.000 0.195 98 G HA3 0.502 4.476 3.960 0.024 0.000 0.195 98 G C -0.960 174.097 174.900 0.261 0.000 1.853 98 G CA -0.092 45.162 45.100 0.257 0.000 0.879 98 G HN 0.933 nan 8.290 nan 0.000 0.651 99 N N -1.614 117.161 118.700 0.124 0.000 2.708 99 N HA 0.416 5.170 4.740 0.024 0.000 0.257 99 N C -2.657 172.847 175.510 -0.010 0.000 1.373 99 N CA -1.266 51.824 53.050 0.066 0.000 0.843 99 N CB 2.241 40.748 38.487 0.033 0.000 1.503 99 N HN -0.020 nan 8.380 nan 0.000 0.504 100 P HA -0.115 nan 4.420 nan 0.000 0.216 100 P C 0.029 177.298 177.300 -0.051 0.000 1.150 100 P CA 1.198 64.264 63.100 -0.056 0.000 0.843 100 P CB 0.035 31.701 31.700 -0.056 0.000 0.787 101 N N -0.537 118.145 118.700 -0.030 0.000 2.485 101 N HA 0.053 4.808 4.740 0.024 0.000 0.199 101 N C -1.820 173.689 175.510 -0.002 0.000 1.236 101 N CA 0.454 53.495 53.050 -0.015 0.000 0.852 101 N CB -0.358 38.126 38.487 -0.005 0.000 1.018 101 N HN 0.374 nan 8.380 nan 0.000 0.457 102 P HA 0.143 nan 4.420 nan 0.000 0.481 102 P C -1.469 175.386 177.300 -0.742 0.000 0.941 102 P CA -0.130 62.699 63.100 -0.453 0.000 1.406 102 P CB -0.054 31.430 31.700 -0.359 0.000 2.583 103 H N 0.453 119.483 119.070 -0.066 0.000 2.488 103 H HA 0.412 4.983 4.556 0.025 0.000 0.237 103 H C 0.847 175.957 175.328 -0.363 0.000 1.395 103 H CA -0.366 55.603 56.048 -0.132 0.000 1.491 103 H CB 1.130 30.813 29.762 -0.132 0.000 1.567 103 H HN 0.287 nan 8.280 nan 0.000 0.508 104 G N 1.401 110.047 108.800 -0.255 0.000 3.805 104 G HA2 0.039 4.013 3.960 0.024 0.000 0.290 104 G HA3 0.039 4.013 3.960 0.024 0.000 0.290 104 G C 0.603 175.216 174.900 -0.480 0.000 1.077 104 G CA -0.205 44.482 45.100 -0.687 0.000 0.852 104 G HN 0.408 nan 8.290 nan 0.000 0.531 105 S N -0.826 114.807 115.700 -0.112 0.000 2.608 105 S HA 0.274 4.758 4.470 0.024 0.000 0.261 105 S C 0.810 175.421 174.600 0.018 0.000 1.314 105 S CA -0.206 58.038 58.200 0.073 0.000 0.992 105 S CB 1.836 65.174 63.200 0.230 0.000 0.935 105 S HN 0.289 nan 8.310 nan 0.000 0.564 106 E N 0.379 120.621 120.200 0.070 0.000 2.079 106 E HA 0.036 4.400 4.350 0.024 0.000 0.191 106 E C -0.056 176.462 176.600 -0.136 0.000 0.961 106 E CA 0.525 56.939 56.400 0.023 0.000 0.823 106 E CB -0.176 29.498 29.700 -0.043 0.000 0.789 106 E HN 0.752 nan 8.360 nan 0.000 0.459 107 H N 0.612 119.638 119.070 -0.073 0.000 2.551 107 H HA 0.148 4.719 4.556 0.025 0.000 0.358 107 H C 0.109 175.330 175.328 -0.178 0.000 1.151 107 H CA 0.348 56.294 56.048 -0.171 0.000 1.374 107 H CB 1.032 30.678 29.762 -0.192 0.000 1.473 107 H HN 0.014 nan 8.280 nan 0.000 0.574 108 T N -0.954 113.523 114.554 -0.128 0.000 2.924 108 T HA 0.643 5.008 4.350 0.024 0.000 0.291 108 T C -0.813 173.859 174.700 -0.047 0.000 1.045 108 T CA -0.983 61.027 62.100 -0.149 0.000 1.015 108 T CB 1.252 69.902 68.868 -0.362 0.000 1.103 108 T HN 0.272 nan 8.240 nan 0.000 0.496 109 V N 1.977 121.930 119.914 0.065 0.000 2.407 109 V HA 0.485 4.620 4.120 0.024 0.000 0.291 109 V C 0.260 176.385 176.094 0.051 0.000 1.018 109 V CA -0.705 61.639 62.300 0.074 0.000 0.842 109 V CB 0.942 32.917 31.823 0.253 0.000 0.996 109 V HN 1.222 nan 8.190 nan 0.000 0.426 110 S N 4.027 119.756 115.700 0.048 0.000 3.614 110 S HA -0.205 4.279 4.470 0.024 0.000 0.360 110 S C 1.477 176.057 174.600 -0.034 0.000 1.023 110 S CA 1.423 59.646 58.200 0.038 0.000 1.114 110 S CB -1.280 61.956 63.200 0.060 0.000 0.907 110 S HN 2.200 nan 8.310 nan 0.000 0.470 111 G N -0.677 108.075 108.800 -0.081 0.000 2.184 111 G HA2 -0.317 3.657 3.960 0.024 0.000 0.264 111 G HA3 -0.317 3.657 3.960 0.024 0.000 0.264 111 G C -0.199 174.632 174.900 -0.116 0.000 0.975 111 G CA 0.564 45.596 45.100 -0.114 0.000 0.642 111 G HN 0.623 nan 8.290 nan 0.000 0.536 112 Q N 0.854 120.583 119.800 -0.119 0.000 2.256 112 Q HA 0.418 4.773 4.340 0.024 0.000 0.254 112 Q C 0.092 175.976 176.000 -0.192 0.000 0.916 112 Q CA -0.342 55.360 55.803 -0.168 0.000 0.932 112 Q CB 0.909 29.507 28.738 -0.234 0.000 1.207 112 Q HN 0.581 nan 8.270 nan 0.000 0.426 113 H N 1.632 120.599 119.070 -0.173 0.000 2.505 113 H HA 0.315 4.888 4.556 0.028 0.000 0.351 113 H C -0.412 174.823 175.328 -0.156 0.000 1.151 113 H CA 0.143 56.146 56.048 -0.076 0.000 1.339 113 H CB 0.711 30.422 29.762 -0.085 0.000 1.483 113 H HN 0.383 nan 8.280 nan 0.000 0.558 114 F N -0.813 119.212 119.950 0.124 0.000 2.518 114 F HA 0.299 4.840 4.527 0.023 0.000 0.338 114 F C 1.537 177.401 175.800 0.107 0.000 1.065 114 F CA -0.358 57.708 58.000 0.109 0.000 1.012 114 F CB 0.737 39.780 39.000 0.073 0.000 1.297 114 F HN 0.602 nan 8.300 nan 0.000 0.489 115 A N 0.778 123.747 122.820 0.247 0.000 1.908 115 A HA 0.342 4.677 4.320 0.024 0.000 0.218 115 A C 0.821 178.477 177.584 0.119 0.000 1.181 115 A CA 1.920 54.018 52.037 0.102 0.000 0.627 115 A CB -0.624 18.406 19.000 0.050 0.000 0.818 115 A HN 0.859 nan 8.150 nan 0.000 0.445 116 A N -2.134 120.792 122.820 0.177 0.000 2.557 116 A HA 0.690 5.025 4.320 0.024 0.000 0.292 116 A C -0.950 176.752 177.584 0.197 0.000 1.139 116 A CA -0.028 52.132 52.037 0.206 0.000 0.665 116 A CB 0.807 19.947 19.000 0.234 0.000 1.285 116 A HN 0.294 nan 8.150 nan 0.000 0.433 117 E N -0.525 119.806 120.200 0.218 0.000 2.335 117 E HA 0.526 4.891 4.350 0.024 0.000 0.280 117 E C -2.203 174.474 176.600 0.129 0.000 0.918 117 E CA -0.578 55.919 56.400 0.162 0.000 0.765 117 E CB 1.919 31.703 29.700 0.141 0.000 1.218 117 E HN 0.775 nan 8.360 nan 0.000 0.425 118 L N 4.105 125.421 121.223 0.154 0.000 2.307 118 L HA 0.498 4.853 4.340 0.024 0.000 0.284 118 L C -1.522 175.458 176.870 0.183 0.000 1.023 118 L CA -0.150 54.782 54.840 0.152 0.000 0.810 118 L CB 1.234 43.460 42.059 0.278 0.000 1.231 118 L HN 0.653 nan 8.230 nan 0.000 0.423 119 H N 5.499 124.594 119.070 0.041 0.000 2.589 119 H HA 0.520 5.091 4.556 0.025 0.000 0.335 119 H C -0.871 174.423 175.328 -0.057 0.000 1.019 119 H CA -0.775 55.281 56.048 0.014 0.000 1.213 119 H CB 1.689 31.408 29.762 -0.072 0.000 1.472 119 H HN 0.503 nan 8.280 nan 0.000 0.508 120 I N 4.653 125.339 120.570 0.194 0.000 2.359 120 I HA 0.162 4.347 4.170 0.024 0.000 0.284 120 I C -0.329 175.875 176.117 0.146 0.000 1.018 120 I CA -0.779 60.597 61.300 0.126 0.000 1.173 120 I CB 1.237 39.361 38.000 0.207 0.000 1.326 120 I HN 0.256 nan 8.210 nan 0.000 0.462 121 V N 5.912 125.860 119.914 0.057 0.000 2.498 121 V HA 0.272 4.407 4.120 0.024 0.000 0.279 121 V C -0.316 175.765 176.094 -0.021 0.000 1.048 121 V CA -0.280 62.065 62.300 0.075 0.000 0.967 121 V CB 0.736 32.632 31.823 0.121 0.000 0.988 121 V HN 0.598 nan 8.190 nan 0.000 0.473 122 H N 2.745 121.859 119.070 0.074 0.000 2.865 122 H HA 0.699 5.270 4.556 0.024 0.000 0.372 122 H C -0.821 174.660 175.328 0.255 0.000 1.173 122 H CA -0.637 55.498 56.048 0.145 0.000 1.147 122 H CB 1.733 31.571 29.762 0.127 0.000 1.805 122 H HN 0.703 nan 8.280 nan 0.000 0.553 123 Y N -1.150 119.343 120.300 0.322 0.000 2.562 123 Y HA 0.437 5.002 4.550 0.024 0.000 0.343 123 Y C -0.204 175.803 175.900 0.177 0.000 1.025 123 Y CA -1.387 56.873 58.100 0.267 0.000 1.082 123 Y CB 1.105 39.652 38.460 0.145 0.000 1.264 123 Y HN 0.484 nan 8.280 nan 0.000 0.478 124 N N 1.756 120.519 118.700 0.105 0.000 2.406 124 N HA -0.009 4.745 4.740 0.024 0.000 0.269 124 N C 0.487 175.902 175.510 -0.160 0.000 1.210 124 N CA 0.633 53.422 53.050 -0.436 0.000 0.966 124 N CB 0.669 38.980 38.487 -0.293 0.000 1.293 124 N HN 0.831 nan 8.380 nan 0.000 0.491 125 S N 1.618 117.089 115.700 -0.382 0.000 2.561 125 S HA -0.004 4.481 4.470 0.024 0.000 0.225 125 S C 0.917 175.424 174.600 -0.156 0.000 0.977 125 S CA 0.226 58.323 58.200 -0.171 0.000 0.926 125 S CB 0.362 63.379 63.200 -0.305 0.000 0.769 125 S HN 0.387 nan 8.310 nan 0.000 0.533 126 D N 1.882 122.122 120.400 -0.266 0.000 2.162 126 D HA 0.142 4.797 4.640 0.024 0.000 0.203 126 D C 1.799 177.939 176.300 -0.267 0.000 0.967 126 D CA 0.801 54.659 54.000 -0.238 0.000 0.840 126 D CB -0.104 40.543 40.800 -0.254 0.000 0.972 126 D HN 0.383 nan 8.370 nan 0.000 0.482 127 L N -1.188 119.787 121.223 -0.413 0.000 2.298 127 L HA 0.068 4.423 4.340 0.024 0.000 0.209 127 L C 0.128 176.505 176.870 -0.821 0.000 1.084 127 L CA 0.428 54.847 54.840 -0.703 0.000 0.816 127 L CB 0.138 41.546 42.059 -1.084 0.000 0.967 127 L HN -0.041 nan 8.230 nan 0.000 0.460 128 Y N -1.201 119.114 120.300 0.025 0.000 2.536 128 Y HA 0.312 4.877 4.550 0.025 0.000 0.347 128 Y C -1.601 174.366 175.900 0.111 0.000 1.000 128 Y CA -2.097 56.040 58.100 0.061 0.000 1.051 128 Y CB 0.818 39.322 38.460 0.074 0.000 1.259 128 Y HN -0.270 nan 8.280 nan 0.000 0.468 129 P HA -0.064 nan 4.420 nan 0.000 0.222 129 P C -0.753 176.588 177.300 0.068 0.000 1.153 129 P CA 1.403 64.580 63.100 0.128 0.000 0.798 129 P CB 0.567 32.308 31.700 0.069 0.000 0.796 130 D N -3.328 117.010 120.400 -0.104 0.000 2.639 130 D HA 0.437 5.091 4.640 0.024 0.000 0.271 130 D C 0.713 176.529 176.300 -0.808 0.000 1.254 130 D CA -0.629 53.035 54.000 -0.560 0.000 0.810 130 D CB 0.079 40.711 40.800 -0.281 0.000 1.351 130 D HN -0.133 nan 8.370 nan 0.000 0.427 131 A N 0.221 122.407 122.820 -1.057 0.000 1.902 131 A HA -0.136 4.199 4.320 0.024 0.000 0.217 131 A C 2.098 179.541 177.584 -0.235 0.000 1.181 131 A CA 2.361 54.074 52.037 -0.540 0.000 0.623 131 A CB -1.065 17.764 19.000 -0.285 0.000 0.818 131 A HN 0.492 nan 8.150 nan 0.000 0.443 132 S N -0.954 114.625 115.700 -0.202 0.000 2.359 132 S HA -0.161 4.323 4.470 0.024 0.000 0.224 132 S C 2.057 176.580 174.600 -0.128 0.000 1.035 132 S CA 2.330 60.456 58.200 -0.122 0.000 1.018 132 S CB -0.611 62.535 63.200 -0.091 0.000 0.876 132 S HN 0.625 nan 8.310 nan 0.000 0.448 133 T N 1.716 116.185 114.554 -0.142 0.000 2.821 133 T HA 0.104 4.468 4.350 0.024 0.000 0.267 133 T C 2.041 176.568 174.700 -0.289 0.000 1.046 133 T CA 1.222 63.235 62.100 -0.145 0.000 1.139 133 T CB -0.568 68.261 68.868 -0.065 0.000 0.871 133 T HN 0.515 nan 8.240 nan 0.000 0.454 134 A N 1.885 124.532 122.820 -0.289 0.000 1.968 134 A HA -0.032 4.303 4.320 0.024 0.000 0.217 134 A C 2.541 179.954 177.584 -0.285 0.000 1.169 134 A CA 1.734 53.497 52.037 -0.456 0.000 0.638 134 A CB -0.862 18.151 19.000 0.023 0.000 0.812 134 A HN 0.581 nan 8.150 nan 0.000 0.446 135 S N 2.092 117.700 115.700 -0.153 0.000 2.389 135 S HA -0.262 4.222 4.470 0.024 0.000 0.231 135 S C 1.261 175.805 174.600 -0.094 0.000 1.052 135 S CA 1.644 59.790 58.200 -0.091 0.000 1.053 135 S CB -0.683 62.475 63.200 -0.070 0.000 0.886 135 S HN 0.789 nan 8.310 nan 0.000 0.456 136 N N 0.948 119.573 118.700 -0.126 0.000 2.328 136 N HA 0.268 5.022 4.740 0.024 0.000 0.247 136 N C -0.592 174.852 175.510 -0.109 0.000 1.165 136 N CA -0.438 52.558 53.050 -0.089 0.000 0.873 136 N CB 0.155 38.604 38.487 -0.064 0.000 1.125 136 N HN 0.467 nan 8.380 nan 0.000 0.513 137 K N -0.353 119.935 120.400 -0.186 0.000 2.340 137 K HA 0.310 4.644 4.320 0.024 0.000 0.244 137 K C -0.474 176.108 176.600 -0.031 0.000 0.973 137 K CA -0.878 55.304 56.287 -0.175 0.000 0.828 137 K CB 1.915 34.134 32.500 -0.467 0.000 1.226 137 K HN -0.011 nan 8.250 nan 0.000 0.437 138 S N 2.213 117.964 115.700 0.086 0.000 2.575 138 S HA -0.074 4.411 4.470 0.024 0.000 0.295 138 S C 0.048 174.787 174.600 0.231 0.000 1.267 138 S CA 0.558 58.843 58.200 0.142 0.000 1.074 138 S CB -0.124 63.155 63.200 0.133 0.000 0.829 138 S HN 0.637 nan 8.310 nan 0.000 0.497 139 E N 1.810 122.121 120.200 0.185 0.000 2.722 139 E HA -0.205 4.159 4.350 0.024 0.000 0.265 139 E C 0.908 177.721 176.600 0.355 0.000 1.081 139 E CA 1.019 57.561 56.400 0.236 0.000 0.781 139 E CB -2.116 27.701 29.700 0.196 0.000 1.372 139 E HN 0.820 nan 8.360 nan 0.000 0.423 140 G N -0.448 108.524 108.800 0.287 0.000 2.403 140 G HA2 0.162 4.137 3.960 0.024 0.000 0.216 140 G HA3 0.162 4.137 3.960 0.024 0.000 0.216 140 G C 0.828 175.929 174.900 0.335 0.000 1.154 140 G CA 0.514 45.782 45.100 0.281 0.000 0.784 140 G HN 0.187 nan 8.290 nan 0.000 0.538 141 L N -0.619 120.750 121.223 0.244 0.000 2.333 141 L HA 0.777 5.132 4.340 0.024 0.000 0.263 141 L C -0.632 176.188 176.870 -0.085 0.000 1.014 141 L CA -1.175 53.768 54.840 0.172 0.000 0.820 141 L CB 2.531 44.599 42.059 0.015 0.000 1.352 141 L HN 0.026 nan 8.230 nan 0.000 0.421 142 A N 1.555 124.243 122.820 -0.220 0.000 2.408 142 A HA 0.806 5.141 4.320 0.024 0.000 0.295 142 A C -1.313 176.055 177.584 -0.360 0.000 1.040 142 A CA -0.459 51.240 52.037 -0.564 0.000 0.707 142 A CB 1.752 20.088 19.000 -1.107 0.000 1.235 142 A HN 0.338 nan 8.150 nan 0.000 0.418 143 V N 3.293 122.880 119.914 -0.545 0.000 2.604 143 V HA 0.472 4.606 4.120 0.024 0.000 0.305 143 V C -0.382 175.538 176.094 -0.290 0.000 1.043 143 V CA -0.461 61.569 62.300 -0.452 0.000 0.888 143 V CB 1.745 32.961 31.823 -1.012 0.000 0.995 143 V HN 0.795 nan 8.190 nan 0.000 0.429 144 L N 3.949 125.159 121.223 -0.021 0.000 2.295 144 L HA 0.821 5.176 4.340 0.024 0.000 0.285 144 L C 0.249 177.250 176.870 0.217 0.000 1.035 144 L CA -0.414 54.450 54.840 0.041 0.000 0.806 144 L CB 1.593 43.792 42.059 0.234 0.000 1.214 144 L HN 0.755 nan 8.230 nan 0.000 0.426 145 A N 3.959 126.904 122.820 0.208 0.000 2.318 145 A HA 0.746 5.080 4.320 0.024 0.000 0.317 145 A C -0.730 177.054 177.584 0.333 0.000 1.159 145 A CA -0.476 51.807 52.037 0.411 0.000 0.799 145 A CB 1.477 20.737 19.000 0.434 0.000 1.194 145 A HN 0.411 nan 8.150 nan 0.000 0.479 146 V N 4.234 124.360 119.914 0.354 0.000 2.409 146 V HA 0.308 4.443 4.120 0.024 0.000 0.291 146 V C -0.072 176.113 176.094 0.152 0.000 1.020 146 V CA -0.334 62.147 62.300 0.301 0.000 0.848 146 V CB 1.199 33.208 31.823 0.311 0.000 0.990 146 V HN 0.803 nan 8.190 nan 0.000 0.430 147 L N 5.920 127.145 121.223 0.004 0.000 2.380 147 L HA 0.508 4.863 4.340 0.024 0.000 0.273 147 L C -0.370 176.435 176.870 -0.109 0.000 1.138 147 L CA 0.049 54.775 54.840 -0.190 0.000 0.832 147 L CB 0.788 42.391 42.059 -0.760 0.000 1.124 147 L HN 0.469 nan 8.230 nan 0.000 0.454 148 I N 2.770 123.346 120.570 0.010 0.000 2.465 148 I HA 0.338 4.522 4.170 0.024 0.000 0.291 148 I C -0.310 175.904 176.117 0.162 0.000 1.014 148 I CA -0.455 60.864 61.300 0.031 0.000 1.093 148 I CB 1.919 39.917 38.000 -0.004 0.000 1.267 148 I HN 0.689 nan 8.210 nan 0.000 0.431 149 E N 6.212 126.491 120.200 0.131 0.000 2.336 149 E HA 0.491 4.856 4.350 0.024 0.000 0.267 149 E C -0.957 175.677 176.600 0.056 0.000 0.906 149 E CA -1.080 55.417 56.400 0.162 0.000 0.781 149 E CB 2.306 32.156 29.700 0.249 0.000 1.261 149 E HN 0.336 nan 8.360 nan 0.000 0.436 150 M N 1.993 121.618 119.600 0.040 0.000 2.219 150 M HA 0.397 4.891 4.480 0.024 0.000 0.353 150 M C -0.172 176.140 176.300 0.019 0.000 1.304 150 M CA 0.736 56.042 55.300 0.010 0.000 1.115 150 M CB 0.241 32.839 32.600 -0.004 0.000 1.664 150 M HN 0.957 nan 8.290 nan 0.000 0.459 151 G N 3.024 111.833 108.800 0.015 0.000 2.704 151 G HA2 0.217 4.191 3.960 0.024 0.000 0.118 151 G HA3 0.217 4.191 3.960 0.024 0.000 0.118 151 G C -1.121 173.801 174.900 0.038 0.000 1.197 151 G CA 0.078 45.193 45.100 0.024 0.000 1.152 151 G HN 0.821 nan 8.290 nan 0.000 0.571 152 S N -0.070 115.654 115.700 0.041 0.000 2.576 152 S HA 0.532 5.017 4.470 0.024 0.000 0.276 152 S C 0.005 174.665 174.600 0.099 0.000 1.339 152 S CA -0.382 57.863 58.200 0.075 0.000 1.039 152 S CB 1.040 64.278 63.200 0.064 0.000 0.902 152 S HN 1.095 nan 8.310 nan 0.000 0.516 153 F N 2.621 122.577 119.950 0.010 0.000 2.607 153 F HA 0.196 4.736 4.527 0.023 0.000 0.374 153 F C 0.616 176.433 175.800 0.029 0.000 1.104 153 F CA 0.218 58.230 58.000 0.021 0.000 1.296 153 F CB 0.282 39.292 39.000 0.017 0.000 1.085 153 F HN 0.733 nan 8.300 nan 0.000 0.584 154 N N 7.633 125.876 118.700 -0.762 0.000 2.564 154 N HA 0.298 5.053 4.740 0.024 0.000 0.248 154 N C -2.258 172.829 175.510 -0.704 0.000 0.986 154 N CA -1.985 50.771 53.050 -0.490 0.000 0.921 154 N CB 1.732 40.071 38.487 -0.247 0.000 1.136 154 N HN 0.257 nan 8.380 nan 0.000 0.509 155 P HA -0.040 nan 4.420 nan 0.000 0.216 155 P C 1.086 178.264 177.300 -0.205 0.000 1.150 155 P CA 1.060 64.052 63.100 -0.179 0.000 0.837 155 P CB 0.527 32.254 31.700 0.046 0.000 0.786 156 S N -1.751 113.845 115.700 -0.174 0.000 2.355 156 S HA -0.159 4.326 4.470 0.024 0.000 0.222 156 S C 1.724 176.081 174.600 -0.405 0.000 1.031 156 S CA 1.163 59.221 58.200 -0.236 0.000 0.993 156 S CB -1.209 61.934 63.200 -0.095 0.000 0.859 156 S HN 0.173 nan 8.310 nan 0.000 0.453 157 Y N 1.542 121.585 120.300 -0.428 0.000 2.421 157 Y HA -0.058 4.506 4.550 0.023 0.000 0.292 157 Y C 2.127 177.530 175.900 -0.828 0.000 1.136 157 Y CA 0.753 58.460 58.100 -0.655 0.000 1.255 157 Y CB -0.319 37.748 38.460 -0.655 0.000 0.991 157 Y HN 0.199 nan 8.280 nan 0.000 0.552 158 D N -0.338 119.834 120.400 -0.380 0.000 2.312 158 D HA -0.089 4.566 4.640 0.024 0.000 0.211 158 D C 1.550 177.733 176.300 -0.195 0.000 0.964 158 D CA 0.768 54.666 54.000 -0.170 0.000 0.877 158 D CB 0.010 40.799 40.800 -0.019 0.000 0.924 158 D HN 0.193 nan 8.370 nan 0.000 0.515 159 K N -0.534 119.622 120.400 -0.407 0.000 2.442 159 K HA 0.001 4.335 4.320 0.024 0.000 0.198 159 K C 1.373 177.819 176.600 -0.255 0.000 1.042 159 K CA 0.549 56.553 56.287 -0.473 0.000 0.958 159 K CB 0.435 32.256 32.500 -1.131 0.000 0.766 159 K HN 0.315 nan 8.250 nan 0.000 0.474 160 I N -1.228 119.190 120.570 -0.254 0.000 3.443 160 I HA -0.065 4.119 4.170 0.024 0.000 0.277 160 I C 1.241 177.460 176.117 0.170 0.000 1.169 160 I CA 0.121 61.410 61.300 -0.019 0.000 1.419 160 I CB 0.046 37.951 38.000 -0.158 0.000 1.331 160 I HN -0.060 nan 8.210 nan 0.000 0.458 161 F N 1.942 121.919 119.950 0.044 0.000 2.202 161 F HA -0.196 4.348 4.527 0.028 0.000 0.301 161 F C 2.917 178.725 175.800 0.013 0.000 1.082 161 F CA 1.258 59.270 58.000 0.020 0.000 1.313 161 F CB -1.507 37.488 39.000 -0.009 0.000 1.024 161 F HN 0.139 nan 8.300 nan 0.000 0.495 162 S N -1.328 114.464 115.700 0.152 0.000 2.500 162 S HA -0.164 4.320 4.470 0.024 0.000 0.239 162 S C 1.431 175.965 174.600 -0.111 0.000 0.989 162 S CA 1.144 59.332 58.200 -0.021 0.000 0.951 162 S CB -0.826 62.289 63.200 -0.141 0.000 0.759 162 S HN 0.510 nan 8.310 nan 0.000 0.523 163 H N 0.313 119.484 119.070 0.169 0.000 2.586 163 H HA 0.366 4.936 4.556 0.023 0.000 0.273 163 H C 1.633 177.088 175.328 0.212 0.000 0.997 163 H CA 0.027 56.210 56.048 0.224 0.000 1.177 163 H CB 0.089 29.944 29.762 0.156 0.000 1.471 163 H HN 0.368 nan 8.280 nan 0.000 0.538 164 L N 0.572 121.934 121.223 0.231 0.000 2.043 164 L HA -0.257 4.098 4.340 0.024 0.000 0.212 164 L C 2.631 179.548 176.870 0.078 0.000 1.075 164 L CA 1.537 56.458 54.840 0.136 0.000 0.752 164 L CB -0.374 41.711 42.059 0.044 0.000 0.891 164 L HN 0.255 nan 8.230 nan 0.000 0.432 165 Q N -0.947 118.871 119.800 0.030 0.000 2.291 165 Q HA -0.203 4.151 4.340 0.024 0.000 0.206 165 Q C 2.075 178.046 176.000 -0.048 0.000 0.976 165 Q CA 1.003 56.777 55.803 -0.049 0.000 0.875 165 Q CB 0.089 28.762 28.738 -0.108 0.000 0.927 165 Q HN 0.557 nan 8.270 nan 0.000 0.450 166 H N -1.118 117.996 119.070 0.074 0.000 2.524 166 H HA -0.026 4.545 4.556 0.025 0.000 0.282 166 H C 1.033 176.407 175.328 0.078 0.000 1.016 166 H CA 1.401 57.501 56.048 0.086 0.000 1.270 166 H CB 0.604 30.438 29.762 0.121 0.000 1.394 166 H HN 0.233 nan 8.280 nan 0.000 0.568 167 V N -1.403 118.616 119.914 0.175 0.000 2.838 167 V HA 0.224 4.358 4.120 0.024 0.000 0.363 167 V C 1.487 177.619 176.094 0.064 0.000 1.324 167 V CA -0.490 61.888 62.300 0.130 0.000 1.220 167 V CB 0.698 32.604 31.823 0.138 0.000 1.328 167 V HN -0.009 nan 8.190 nan 0.000 0.595 168 K N 0.795 121.181 120.400 -0.022 0.000 2.063 168 K HA -0.059 4.275 4.320 0.024 0.000 0.208 168 K C 0.028 176.418 176.600 -0.349 0.000 1.048 168 K CA 1.512 57.659 56.287 -0.234 0.000 0.928 168 K CB -0.055 32.168 32.500 -0.462 0.000 0.713 168 K HN 0.653 nan 8.250 nan 0.000 0.442 169 Y N 0.697 121.060 120.300 0.105 0.000 2.496 169 Y HA 0.254 4.811 4.550 0.012 0.000 0.331 169 Y C -0.070 175.858 175.900 0.047 0.000 1.140 169 Y CA -1.158 56.986 58.100 0.073 0.000 1.166 169 Y CB 0.906 39.377 38.460 0.018 0.000 1.249 169 Y HN -0.193 nan 8.280 nan 0.000 0.479 170 K N 0.640 121.116 120.400 0.128 0.000 2.489 170 K HA 0.234 4.568 4.320 0.024 0.000 0.278 170 K C 0.997 177.640 176.600 0.071 0.000 1.000 170 K CA 1.349 57.610 56.287 -0.043 0.000 1.012 170 K CB -0.199 32.088 32.500 -0.354 0.000 0.903 170 K HN 0.986 nan 8.250 nan 0.000 0.485 171 G N 2.306 111.156 108.800 0.083 0.000 2.253 171 G HA2 -0.286 3.689 3.960 0.024 0.000 0.251 171 G HA3 -0.286 3.689 3.960 0.024 0.000 0.251 171 G C -0.107 174.864 174.900 0.119 0.000 0.998 171 G CA 0.143 45.331 45.100 0.148 0.000 0.621 171 G HN 0.657 nan 8.290 nan 0.000 0.524 172 Q N 0.761 120.639 119.800 0.130 0.000 2.354 172 Q HA 0.556 4.911 4.340 0.024 0.000 0.244 172 Q C -0.071 175.972 176.000 0.072 0.000 0.969 172 Q CA 0.370 56.238 55.803 0.108 0.000 0.885 172 Q CB 0.761 29.591 28.738 0.152 0.000 1.241 172 Q HN 0.644 nan 8.270 nan 0.000 0.461 173 E N -0.277 119.939 120.200 0.027 0.000 2.369 173 E HA 0.776 5.140 4.350 0.024 0.000 0.270 173 E C -1.518 175.030 176.600 -0.088 0.000 0.909 173 E CA -0.821 55.564 56.400 -0.026 0.000 0.775 173 E CB 2.123 31.776 29.700 -0.079 0.000 1.270 173 E HN 0.621 nan 8.360 nan 0.000 0.445 174 A N 1.506 124.257 122.820 -0.115 0.000 2.594 174 A HA 0.702 5.037 4.320 0.024 0.000 0.291 174 A C -1.749 175.747 177.584 -0.146 0.000 1.105 174 A CA -0.657 51.276 52.037 -0.173 0.000 0.694 174 A CB 0.994 19.985 19.000 -0.016 0.000 1.291 174 A HN 0.545 nan 8.150 nan 0.000 0.410 175 F N 0.879 120.764 119.950 -0.108 0.000 2.420 175 F HA 0.539 5.081 4.527 0.026 0.000 0.342 175 F C -0.136 175.525 175.800 -0.233 0.000 1.113 175 F CA -0.866 57.066 58.000 -0.114 0.000 1.059 175 F CB 2.129 41.081 39.000 -0.080 0.000 1.128 175 F HN 0.280 nan 8.300 nan 0.000 0.475 176 V N 5.029 124.967 119.914 0.039 0.000 2.378 176 V HA 0.296 4.430 4.120 0.024 0.000 0.288 176 V C -2.276 173.900 176.094 0.136 0.000 1.016 176 V CA -2.271 59.940 62.300 -0.148 0.000 0.840 176 V CB 1.582 33.330 31.823 -0.125 0.000 0.994 176 V HN 0.518 nan 8.190 nan 0.000 0.431 177 P HA 0.134 nan 4.420 nan 0.000 0.267 177 P C 0.449 177.950 177.300 0.335 0.000 1.200 177 P CA 0.301 63.526 63.100 0.207 0.000 0.772 177 P CB 0.531 32.330 31.700 0.164 0.000 0.855 178 G N 2.144 111.176 108.800 0.386 0.000 2.432 178 G HA2 0.432 4.407 3.960 0.024 0.000 0.239 178 G HA3 0.432 4.407 3.960 0.024 0.000 0.239 178 G C -0.716 174.296 174.900 0.188 0.000 1.291 178 G CA -0.094 45.147 45.100 0.236 0.000 0.863 178 G HN 0.518 nan 8.290 nan 0.000 0.560 179 F N -0.334 119.548 119.950 -0.113 0.000 2.715 179 F HA 0.554 5.095 4.527 0.024 0.000 0.318 179 F C -0.579 175.147 175.800 -0.123 0.000 1.141 179 F CA -1.873 56.076 58.000 -0.086 0.000 0.950 179 F CB 1.393 40.347 39.000 -0.077 0.000 1.374 179 F HN 0.349 nan 8.300 nan 0.000 0.477 180 N N 2.199 120.915 118.700 0.028 0.000 2.400 180 N HA 0.132 4.886 4.740 0.024 0.000 0.267 180 N C 0.912 176.315 175.510 -0.178 0.000 1.208 180 N CA -0.168 52.833 53.050 -0.081 0.000 0.951 180 N CB 0.245 38.751 38.487 0.033 0.000 1.227 180 N HN 0.678 nan 8.380 nan 0.000 0.488 181 I N 2.210 122.532 120.570 -0.412 0.000 2.567 181 I HA -0.195 3.989 4.170 0.024 0.000 0.257 181 I C 1.861 177.953 176.117 -0.041 0.000 1.184 181 I CA 0.865 61.939 61.300 -0.377 0.000 1.451 181 I CB -0.859 36.842 38.000 -0.499 0.000 1.089 181 I HN 0.681 nan 8.210 nan 0.000 0.441 182 E N 1.237 121.465 120.200 0.047 0.000 2.338 182 E HA -0.201 4.163 4.350 0.024 0.000 0.197 182 E C 1.762 178.295 176.600 -0.111 0.000 1.007 182 E CA 0.654 57.000 56.400 -0.089 0.000 0.849 182 E CB 0.097 29.730 29.700 -0.112 0.000 0.774 182 E HN 0.486 nan 8.360 nan 0.000 0.506 183 E N -0.127 120.052 120.200 -0.034 0.000 2.338 183 E HA -0.113 4.252 4.350 0.024 0.000 0.197 183 E C 1.604 178.184 176.600 -0.033 0.000 1.007 183 E CA 0.435 56.829 56.400 -0.010 0.000 0.849 183 E CB 0.137 29.873 29.700 0.060 0.000 0.774 183 E HN 0.393 nan 8.360 nan 0.000 0.506 184 L N 0.607 121.774 121.223 -0.094 0.000 2.509 184 L HA 0.098 4.452 4.340 0.024 0.000 0.222 184 L C 0.792 177.673 176.870 0.020 0.000 1.123 184 L CA -0.040 54.701 54.840 -0.164 0.000 0.856 184 L CB -0.027 41.800 42.059 -0.386 0.000 0.985 184 L HN 0.050 nan 8.230 nan 0.000 0.456 185 L N 0.898 122.045 121.223 -0.127 0.000 2.418 185 L HA 0.194 4.549 4.340 0.024 0.000 0.265 185 L C -1.286 175.457 176.870 -0.212 0.000 1.143 185 L CA -1.487 53.188 54.840 -0.274 0.000 0.809 185 L CB 0.317 42.012 42.059 -0.606 0.000 1.124 185 L HN -0.144 nan 8.230 nan 0.000 0.456 186 P HA 0.017 nan 4.420 nan 0.000 0.258 186 P C -0.341 176.853 177.300 -0.177 0.000 1.251 186 P CA -0.143 62.865 63.100 -0.153 0.000 0.694 186 P CB 0.112 31.758 31.700 -0.090 0.000 1.439 187 R N 0.338 120.815 120.500 -0.039 0.000 2.569 187 R HA -0.131 4.224 4.340 0.024 0.000 0.212 187 R C 1.195 177.521 176.300 0.043 0.000 0.741 187 R CA 0.693 56.792 56.100 -0.002 0.000 0.499 187 R CB -1.927 28.362 30.300 -0.018 0.000 1.224 187 R HN 0.535 nan 8.270 nan 0.000 0.522 188 T N -3.597 110.963 114.554 0.010 0.000 3.025 188 T HA -0.107 4.258 4.350 0.024 0.000 0.270 188 T C 1.889 176.864 174.700 0.458 0.000 1.126 188 T CA 0.882 63.020 62.100 0.064 0.000 1.105 188 T CB 0.089 68.887 68.868 -0.116 0.000 0.884 188 T HN 0.488 nan 8.240 nan 0.000 0.522 189 A N 1.316 124.313 122.820 0.296 0.000 2.067 189 A HA 0.066 4.401 4.320 0.024 0.000 0.219 189 A C 1.146 178.866 177.584 0.227 0.000 1.158 189 A CA 0.439 52.656 52.037 0.299 0.000 0.661 189 A CB -0.272 18.819 19.000 0.151 0.000 0.801 189 A HN 0.670 nan 8.150 nan 0.000 0.452 190 E N -0.218 120.118 120.200 0.228 0.000 2.081 190 E HA 0.491 4.855 4.350 0.024 0.000 0.281 190 E C -1.211 175.580 176.600 0.319 0.000 0.986 190 E CA -0.410 56.081 56.400 0.152 0.000 0.796 190 E CB 0.611 30.270 29.700 -0.068 0.000 1.085 190 E HN 0.592 nan 8.360 nan 0.000 0.398 191 Y N 0.506 121.023 120.300 0.361 0.000 2.689 191 Y HA 0.471 5.035 4.550 0.024 0.000 0.333 191 Y C -1.627 174.346 175.900 0.121 0.000 1.208 191 Y CA -1.586 56.654 58.100 0.234 0.000 1.055 191 Y CB 0.535 39.062 38.460 0.112 0.000 1.304 191 Y HN 0.221 nan 8.280 nan 0.000 0.455 192 Y N 1.050 121.612 120.300 0.436 0.000 2.361 192 Y HA 0.741 5.306 4.550 0.025 0.000 0.332 192 Y C 0.055 176.153 175.900 0.330 0.000 1.101 192 Y CA -0.537 57.731 58.100 0.280 0.000 1.137 192 Y CB 1.708 40.272 38.460 0.173 0.000 1.207 192 Y HN 0.631 nan 8.280 nan 0.000 0.463 193 R N 3.263 124.046 120.500 0.472 0.000 2.532 193 R HA 0.556 4.910 4.340 0.024 0.000 0.297 193 R C -2.144 174.431 176.300 0.458 0.000 0.984 193 R CA -1.121 55.211 56.100 0.386 0.000 0.884 193 R CB 0.642 31.161 30.300 0.364 0.000 1.182 193 R HN 0.677 nan 8.270 nan 0.000 0.442 194 Y N -0.568 119.866 120.300 0.223 0.000 2.641 194 Y HA 0.542 5.106 4.550 0.023 0.000 0.333 194 Y C -1.394 174.672 175.900 0.277 0.000 1.174 194 Y CA -1.275 56.971 58.100 0.244 0.000 1.057 194 Y CB 1.370 39.878 38.460 0.080 0.000 1.322 194 Y HN 0.498 nan 8.280 nan 0.000 0.457 195 R N 1.977 122.690 120.500 0.354 0.000 2.221 195 R HA 0.652 5.006 4.340 0.024 0.000 0.327 195 R C -0.102 176.434 176.300 0.392 0.000 1.033 195 R CA 0.101 56.343 56.100 0.236 0.000 0.887 195 R CB 1.228 31.672 30.300 0.240 0.000 1.057 195 R HN 1.020 nan 8.270 nan 0.000 0.455 196 G N 0.581 109.554 108.800 0.288 0.000 3.137 196 G HA2 0.427 4.402 3.960 0.024 0.000 0.196 196 G HA3 0.427 4.402 3.960 0.024 0.000 0.196 196 G C -0.960 174.163 174.900 0.372 0.000 1.135 196 G CA -0.254 45.125 45.100 0.466 0.000 0.803 196 G HN 0.562 nan 8.290 nan 0.000 0.619 197 S N -1.514 114.471 115.700 0.475 0.000 2.732 197 S HA 0.720 5.205 4.470 0.024 0.000 0.293 197 S C -0.591 174.233 174.600 0.375 0.000 1.159 197 S CA -0.746 57.642 58.200 0.312 0.000 0.847 197 S CB 1.079 64.411 63.200 0.220 0.000 1.169 197 S HN 0.567 nan 8.310 nan 0.000 0.501 198 L N 1.504 122.836 121.223 0.182 0.000 2.439 198 L HA 0.287 4.642 4.340 0.024 0.000 0.269 198 L C 1.555 178.538 176.870 0.189 0.000 1.179 198 L CA -0.007 54.927 54.840 0.157 0.000 0.828 198 L CB 0.898 42.960 42.059 0.005 0.000 1.106 198 L HN 1.085 nan 8.230 nan 0.000 0.467 199 T N -3.235 111.473 114.554 0.256 0.000 3.163 199 T HA 0.104 4.468 4.350 0.024 0.000 0.252 199 T C 0.415 175.191 174.700 0.126 0.000 1.056 199 T CA -0.023 62.214 62.100 0.227 0.000 0.947 199 T CB -0.397 68.629 68.868 0.263 0.000 1.016 199 T HN 0.730 nan 8.240 nan 0.000 0.554 200 T N -1.474 112.964 114.554 -0.193 0.000 2.896 200 T HA 0.636 5.001 4.350 0.024 0.000 0.297 200 T C -3.436 170.564 174.700 -1.166 0.000 1.108 200 T CA -2.360 59.201 62.100 -0.898 0.000 1.004 200 T CB 1.748 70.188 68.868 -0.714 0.000 1.159 200 T HN -0.243 nan 8.240 nan 0.000 0.499 201 P HA 0.157 nan 4.420 nan 0.000 0.267 201 P C -1.667 174.983 177.300 -1.084 0.000 1.200 201 P CA -1.103 60.953 63.100 -1.740 0.000 0.772 201 P CB 0.102 30.053 31.700 -2.914 0.000 0.855 202 P HA 0.002 nan 4.420 nan 0.000 0.249 202 P C -0.449 176.715 177.300 -0.227 0.000 1.241 202 P CA 0.212 63.094 63.100 -0.363 0.000 0.781 202 P CB -0.595 31.084 31.700 -0.035 0.000 1.088 203 c N -1.596 116.838 118.600 -0.276 0.000 4.356 203 c HA -0.162 4.423 4.570 0.024 0.000 0.296 203 c C 0.366 174.449 174.090 -0.012 0.000 1.424 203 c CA -0.275 55.992 56.329 -0.104 0.000 2.000 203 c CB -3.599 38.889 42.510 -0.038 0.000 1.262 203 c HN 0.439 nan 8.230 nan 0.000 0.789 204 N N 2.282 120.968 118.700 -0.025 0.000 2.412 204 N HA 0.257 5.012 4.740 0.024 0.000 0.258 204 N C -1.435 174.102 175.510 0.045 0.000 1.236 204 N CA -0.391 52.664 53.050 0.008 0.000 0.882 204 N CB 0.602 39.081 38.487 -0.014 0.000 1.066 204 N HN 0.428 nan 8.380 nan 0.000 0.465 205 P HA 0.048 nan 4.420 nan 0.000 0.218 205 P C -0.454 176.895 177.300 0.081 0.000 1.793 205 P CA 0.050 63.211 63.100 0.101 0.000 0.941 205 P CB -0.440 31.322 31.700 0.102 0.000 1.919 206 T N -3.595 110.990 114.554 0.052 0.000 3.200 206 T HA 0.222 4.587 4.350 0.024 0.000 0.284 206 T C 0.233 174.927 174.700 -0.010 0.000 1.009 206 T CA -0.282 61.837 62.100 0.032 0.000 0.907 206 T CB -0.166 68.710 68.868 0.014 0.000 1.120 206 T HN -0.118 nan 8.240 nan 0.000 0.534 207 V N 2.489 122.371 119.914 -0.054 0.000 2.394 207 V HA 0.526 4.660 4.120 0.024 0.000 0.282 207 V C -0.290 175.617 176.094 -0.312 0.000 1.031 207 V CA -1.060 61.082 62.300 -0.264 0.000 0.881 207 V CB 1.436 32.957 31.823 -0.504 0.000 0.982 207 V HN 0.467 nan 8.190 nan 0.000 0.451 208 L N 6.217 127.216 121.223 -0.373 0.000 2.268 208 L HA 0.479 4.833 4.340 0.024 0.000 0.289 208 L C -0.763 175.822 176.870 -0.475 0.000 1.064 208 L CA 0.011 54.656 54.840 -0.325 0.000 0.824 208 L CB 0.271 42.135 42.059 -0.324 0.000 1.202 208 L HN 0.616 nan 8.230 nan 0.000 0.433 209 W N 4.112 125.146 121.300 -0.443 0.000 2.315 209 W HA 0.522 5.196 4.660 0.023 0.000 0.316 209 W C 0.128 176.431 176.519 -0.361 0.000 1.211 209 W CA -0.333 56.726 57.345 -0.476 0.000 1.201 209 W CB 1.535 30.507 29.460 -0.814 0.000 1.184 209 W HN 0.370 nan 8.180 nan 0.000 0.544 210 T N 2.976 117.480 114.554 -0.082 0.000 2.963 210 T HA 0.327 4.692 4.350 0.024 0.000 0.328 210 T C -0.986 173.557 174.700 -0.262 0.000 1.048 210 T CA -0.583 61.364 62.100 -0.256 0.000 1.033 210 T CB 0.480 69.015 68.868 -0.555 0.000 1.010 210 T HN 0.047 nan 8.240 nan 0.000 0.469 211 V N 4.772 124.644 119.914 -0.070 0.000 2.333 211 V HA 0.429 4.563 4.120 0.024 0.000 0.274 211 V C -0.031 176.117 176.094 0.090 0.000 1.028 211 V CA -0.946 61.325 62.300 -0.048 0.000 0.851 211 V CB 0.090 31.849 31.823 -0.106 0.000 1.000 211 V HN 0.787 nan 8.190 nan 0.000 0.456 212 F N 3.732 123.826 119.950 0.241 0.000 2.572 212 F HA 0.176 4.718 4.527 0.023 0.000 0.370 212 F C 1.713 177.643 175.800 0.218 0.000 1.103 212 F CA 0.149 58.292 58.000 0.238 0.000 1.286 212 F CB 0.448 39.531 39.000 0.137 0.000 1.105 212 F HN 0.486 nan 8.300 nan 0.000 0.583 213 R N 1.853 122.563 120.500 0.350 0.000 2.091 213 R HA -0.129 4.226 4.340 0.024 0.000 0.238 213 R C 0.060 176.409 176.300 0.083 0.000 1.136 213 R CA 1.136 57.327 56.100 0.151 0.000 0.959 213 R CB -0.057 30.014 30.300 -0.382 0.000 0.856 213 R HN 0.599 nan 8.270 nan 0.000 0.437 214 N N 1.907 120.639 118.700 0.055 0.000 2.479 214 N HA 0.244 4.999 4.740 0.024 0.000 0.285 214 N C -2.466 173.043 175.510 -0.001 0.000 1.075 214 N CA -1.384 51.672 53.050 0.009 0.000 0.967 214 N CB 1.528 40.004 38.487 -0.017 0.000 1.137 214 N HN 0.216 nan 8.380 nan 0.000 0.472 215 P HA 0.189 nan 4.420 nan 0.000 0.278 215 P C -0.240 177.047 177.300 -0.021 0.000 1.266 215 P CA -0.457 62.597 63.100 -0.077 0.000 0.807 215 P CB 1.145 32.791 31.700 -0.089 0.000 1.094 216 V N -1.675 118.216 119.914 -0.039 0.000 3.093 216 V HA 0.573 4.708 4.120 0.024 0.000 0.320 216 V C -0.308 175.736 176.094 -0.084 0.000 1.093 216 V CA -0.777 61.486 62.300 -0.062 0.000 1.016 216 V CB 0.962 32.730 31.823 -0.092 0.000 1.096 216 V HN 0.476 nan 8.190 nan 0.000 0.452 217 Q N 1.559 121.299 119.800 -0.099 0.000 2.377 217 Q HA 0.807 5.161 4.340 0.024 0.000 0.271 217 Q C -0.902 175.013 176.000 -0.142 0.000 1.077 217 Q CA -0.658 55.097 55.803 -0.080 0.000 0.820 217 Q CB 2.733 31.458 28.738 -0.023 0.000 1.347 217 Q HN 0.907 nan 8.270 nan 0.000 0.444 218 I N -2.124 118.381 120.570 -0.109 0.000 2.865 218 I HA 0.620 4.805 4.170 0.024 0.000 0.302 218 I C -0.109 175.996 176.117 -0.019 0.000 1.140 218 I CA -1.039 60.204 61.300 -0.096 0.000 1.021 218 I CB 2.197 40.157 38.000 -0.066 0.000 1.233 218 I HN 0.611 nan 8.210 nan 0.000 0.427 219 S N 2.927 118.650 115.700 0.038 0.000 2.600 219 S HA 0.183 4.668 4.470 0.024 0.000 0.265 219 S C 0.719 175.336 174.600 0.029 0.000 1.325 219 S CA -0.207 58.044 58.200 0.085 0.000 1.002 219 S CB 1.340 64.673 63.200 0.222 0.000 0.921 219 S HN 0.862 nan 8.310 nan 0.000 0.554 220 Q N 0.466 120.275 119.800 0.016 0.000 2.152 220 Q HA -0.193 4.161 4.340 0.024 0.000 0.206 220 Q C 1.834 177.811 176.000 -0.039 0.000 0.985 220 Q CA 2.046 57.836 55.803 -0.022 0.000 0.863 220 Q CB -0.252 28.475 28.738 -0.018 0.000 0.904 220 Q HN 0.794 nan 8.270 nan 0.000 0.422 221 E N 0.566 120.764 120.200 -0.004 0.000 2.077 221 E HA -0.182 4.183 4.350 0.024 0.000 0.193 221 E C 1.890 178.459 176.600 -0.053 0.000 0.989 221 E CA 1.130 57.521 56.400 -0.015 0.000 0.800 221 E CB -0.067 29.650 29.700 0.027 0.000 0.746 221 E HN 0.352 nan 8.360 nan 0.000 0.452 222 Q N -0.235 119.556 119.800 -0.016 0.000 2.050 222 Q HA -0.122 4.233 4.340 0.024 0.000 0.202 222 Q C 2.195 177.964 176.000 -0.385 0.000 0.980 222 Q CA 1.022 56.743 55.803 -0.137 0.000 0.840 222 Q CB -0.203 28.556 28.738 0.034 0.000 0.898 222 Q HN 0.198 nan 8.270 nan 0.000 0.424 223 L N 0.641 121.712 121.223 -0.253 0.000 2.046 223 L HA -0.162 4.193 4.340 0.024 0.000 0.208 223 L C 2.055 178.741 176.870 -0.307 0.000 1.077 223 L CA 1.376 56.046 54.840 -0.283 0.000 0.747 223 L CB -0.563 41.403 42.059 -0.155 0.000 0.896 223 L HN 0.207 nan 8.230 nan 0.000 0.432 224 L N -0.250 120.838 121.223 -0.224 0.000 2.083 224 L HA -0.059 4.296 4.340 0.024 0.000 0.209 224 L C 2.500 179.215 176.870 -0.257 0.000 1.083 224 L CA 1.979 56.699 54.840 -0.200 0.000 0.752 224 L CB -1.055 40.925 42.059 -0.133 0.000 0.899 224 L HN 0.290 nan 8.230 nan 0.000 0.433 225 A N -0.669 121.978 122.820 -0.288 0.000 1.877 225 A HA -0.220 4.115 4.320 0.024 0.000 0.216 225 A C 2.247 179.563 177.584 -0.447 0.000 1.186 225 A CA 1.969 53.822 52.037 -0.307 0.000 0.620 225 A CB -1.043 17.789 19.000 -0.280 0.000 0.822 225 A HN 0.461 nan 8.150 nan 0.000 0.443 226 L N 0.193 121.018 121.223 -0.664 0.000 2.083 226 L HA -0.144 4.211 4.340 0.024 0.000 0.209 226 L C 2.069 178.341 176.870 -0.997 0.000 1.083 226 L CA 2.408 56.696 54.840 -0.920 0.000 0.752 226 L CB -0.545 40.865 42.059 -1.080 0.000 0.899 226 L HN 0.536 nan 8.230 nan 0.000 0.433 227 E N -1.653 118.148 120.200 -0.665 0.000 2.358 227 E HA -0.087 4.277 4.350 0.024 0.000 0.195 227 E C 1.417 177.887 176.600 -0.216 0.000 1.010 227 E CA 1.177 57.343 56.400 -0.391 0.000 0.856 227 E CB -0.007 29.589 29.700 -0.174 0.000 0.795 227 E HN 0.698 nan 8.360 nan 0.000 0.504 228 T N -3.565 110.831 114.554 -0.263 0.000 2.975 228 T HA 0.380 4.744 4.350 0.024 0.000 0.261 228 T C 1.740 176.291 174.700 -0.249 0.000 0.984 228 T CA 0.191 62.158 62.100 -0.222 0.000 0.911 228 T CB 0.587 69.355 68.868 -0.165 0.000 1.127 228 T HN 0.079 nan 8.240 nan 0.000 0.514 229 A N 1.376 124.047 122.820 -0.248 0.000 2.016 229 A HA 0.510 4.845 4.320 0.024 0.000 0.217 229 A C 0.909 178.396 177.584 -0.162 0.000 1.162 229 A CA 0.308 52.235 52.037 -0.183 0.000 0.662 229 A CB -0.357 18.538 19.000 -0.174 0.000 0.812 229 A HN 0.576 nan 8.150 nan 0.000 0.450 230 L N -1.379 119.732 121.223 -0.187 0.000 2.334 230 L HA 0.586 4.941 4.340 0.024 0.000 0.270 230 L C -0.968 175.783 176.870 -0.199 0.000 1.018 230 L CA -0.999 53.793 54.840 -0.080 0.000 0.811 230 L CB 1.141 43.244 42.059 0.073 0.000 1.271 230 L HN 0.238 nan 8.230 nan 0.000 0.443 231 Y N -1.079 119.176 120.300 -0.074 0.000 2.536 231 Y HA 0.248 4.794 4.550 -0.006 0.000 0.347 231 Y C 0.675 176.577 175.900 0.003 0.000 1.000 231 Y CA -1.103 56.987 58.100 -0.016 0.000 1.051 231 Y CB 1.606 40.068 38.460 0.005 0.000 1.259 231 Y HN 0.658 nan 8.280 nan 0.000 0.468 232 C N -2.446 116.940 119.300 0.144 0.000 2.791 232 C HA 0.276 4.750 4.460 0.024 0.000 0.270 232 C C 0.716 175.683 174.990 -0.037 0.000 1.257 232 C CA -0.007 59.020 59.018 0.015 0.000 1.699 232 C CB -1.922 25.807 27.740 -0.019 0.000 1.904 232 C HN 0.781 nan 8.230 nan 0.000 0.603 233 T N -1.882 112.717 114.554 0.074 0.000 2.943 233 T HA 0.430 4.795 4.350 0.024 0.000 0.284 233 T C -0.245 174.471 174.700 0.028 0.000 1.015 233 T CA -0.236 61.873 62.100 0.014 0.000 1.042 233 T CB 0.875 69.801 68.868 0.097 0.000 1.055 233 T HN 0.432 nan 8.240 nan 0.000 0.500 234 H N 0.928 120.033 119.070 0.059 0.000 2.671 234 H HA 0.139 4.711 4.556 0.026 0.000 0.372 234 H C 0.660 175.905 175.328 -0.139 0.000 1.227 234 H CA -0.384 55.671 56.048 0.013 0.000 1.426 234 H CB 0.536 30.278 29.762 -0.033 0.000 1.480 234 H HN 0.656 nan 8.280 nan 0.000 0.611 235 M N 1.881 121.375 119.600 -0.175 0.000 2.248 235 M HA -0.157 4.338 4.480 0.024 0.000 0.343 235 M C -0.168 175.857 176.300 -0.459 0.000 1.243 235 M CA 0.713 55.541 55.300 -0.787 0.000 1.025 235 M CB 0.167 32.433 32.600 -0.557 0.000 1.759 235 M HN 0.632 nan 8.290 nan 0.000 0.452 236 D N 1.414 121.499 120.400 -0.525 0.000 3.012 236 D HA -0.200 4.454 4.640 0.024 0.000 0.222 236 D C -0.305 175.903 176.300 -0.153 0.000 1.167 236 D CA 1.096 54.934 54.000 -0.270 0.000 0.854 236 D CB -1.296 39.382 40.800 -0.203 0.000 1.107 236 D HN 0.789 nan 8.370 nan 0.000 0.421 237 D N 0.153 120.478 120.400 -0.125 0.000 2.443 237 D HA 0.039 4.694 4.640 0.024 0.000 0.239 237 D C -1.276 175.004 176.300 -0.033 0.000 1.136 237 D CA -1.186 52.790 54.000 -0.041 0.000 0.879 237 D CB 1.296 42.101 40.800 0.008 0.000 1.195 237 D HN -0.039 nan 8.370 nan 0.000 0.443 238 P HA -0.039 nan 4.420 nan 0.000 0.219 238 P C -0.286 177.018 177.300 0.007 0.000 1.146 238 P CA 0.840 63.935 63.100 -0.008 0.000 0.808 238 P CB 0.357 32.055 31.700 -0.003 0.000 0.779 239 S N -1.219 114.493 115.700 0.020 0.000 2.634 239 S HA 0.425 4.909 4.470 0.024 0.000 0.296 239 S C -0.567 174.070 174.600 0.062 0.000 1.104 239 S CA -0.784 57.438 58.200 0.038 0.000 0.920 239 S CB 2.024 65.246 63.200 0.036 0.000 1.111 239 S HN -0.083 nan 8.310 nan 0.000 0.493 240 E N 0.978 121.165 120.200 -0.022 0.000 2.256 240 E HA 0.335 4.700 4.350 0.024 0.000 0.267 240 E C -1.122 175.417 176.600 -0.101 0.000 0.892 240 E CA -0.513 55.732 56.400 -0.258 0.000 0.775 240 E CB 2.150 31.679 29.700 -0.285 0.000 1.207 240 E HN 0.483 nan 8.360 nan 0.000 0.420 241 M N 5.524 125.090 119.600 -0.056 0.000 2.201 241 M HA 0.350 4.845 4.480 0.024 0.000 0.345 241 M C -1.247 175.174 176.300 0.202 0.000 1.352 241 M CA -0.033 55.317 55.300 0.085 0.000 1.218 241 M CB -0.341 32.381 32.600 0.204 0.000 1.512 241 M HN 0.532 nan 8.290 nan 0.000 0.447 242 I N 1.322 121.909 120.570 0.029 0.000 3.095 242 I HA 0.535 4.719 4.170 0.024 0.000 0.310 242 I C -0.452 175.588 176.117 -0.128 0.000 1.196 242 I CA -1.099 60.226 61.300 0.041 0.000 0.985 242 I CB 1.909 39.926 38.000 0.030 0.000 1.250 242 I HN 0.623 nan 8.210 nan 0.000 0.446 243 N N 2.292 120.975 118.700 -0.030 0.000 2.716 243 N HA -0.210 4.545 4.740 0.024 0.000 0.250 243 N C -0.424 174.978 175.510 -0.179 0.000 1.033 243 N CA 1.078 54.187 53.050 0.098 0.000 0.727 243 N CB -1.591 36.978 38.487 0.136 0.000 0.950 243 N HN 0.898 nan 8.380 nan 0.000 0.541 244 N N 0.444 118.863 118.700 -0.470 0.000 3.331 244 N HA 0.212 4.966 4.740 0.024 0.000 0.303 244 N C -0.380 174.576 175.510 -0.922 0.000 1.326 244 N CA -0.413 51.987 53.050 -1.083 0.000 1.207 244 N CB -0.779 37.230 38.487 -0.797 0.000 1.477 244 N HN 0.403 nan 8.380 nan 0.000 0.541 245 F N -1.999 117.508 119.950 -0.737 0.000 2.613 245 F HA 0.593 5.135 4.527 0.024 0.000 0.310 245 F C -0.242 175.585 175.800 0.046 0.000 1.085 245 F CA -1.481 56.392 58.000 -0.212 0.000 0.945 245 F CB 1.469 40.425 39.000 -0.075 0.000 1.298 245 F HN -0.097 nan 8.300 nan 0.000 0.455 246 R N 1.954 122.619 120.500 0.274 0.000 2.457 246 R HA 0.300 4.655 4.340 0.024 0.000 0.284 246 R C -0.332 176.044 176.300 0.127 0.000 1.024 246 R CA -0.621 55.562 56.100 0.138 0.000 1.025 246 R CB 0.970 31.384 30.300 0.191 0.000 1.063 246 R HN 0.744 nan 8.270 nan 0.000 0.493 247 Q N 1.732 121.517 119.800 -0.025 0.000 2.421 247 Q HA 0.077 4.431 4.340 0.024 0.000 0.255 247 Q C 0.013 176.028 176.000 0.025 0.000 1.013 247 Q CA -0.080 55.755 55.803 0.054 0.000 0.895 247 Q CB 0.977 29.683 28.738 -0.053 0.000 1.271 247 Q HN 0.521 nan 8.270 nan 0.000 0.460 248 V N 0.265 120.200 119.914 0.034 0.000 2.763 248 V HA 0.078 4.212 4.120 0.024 0.000 0.306 248 V C 0.226 176.294 176.094 -0.045 0.000 1.059 248 V CA -0.464 61.804 62.300 -0.054 0.000 1.138 248 V CB 0.399 32.169 31.823 -0.087 0.000 0.940 248 V HN 0.536 nan 8.190 nan 0.000 0.489 249 Q N 2.257 122.030 119.800 -0.045 0.000 2.215 249 Q HA 0.475 4.829 4.340 0.024 0.000 0.256 249 Q C -0.473 175.550 176.000 0.038 0.000 0.972 249 Q CA -0.841 54.963 55.803 0.002 0.000 0.889 249 Q CB 1.766 30.527 28.738 0.037 0.000 1.281 249 Q HN 0.767 nan 8.270 nan 0.000 0.456 250 K N 0.740 121.169 120.400 0.049 0.000 2.355 250 K HA 0.209 4.544 4.320 0.024 0.000 0.270 250 K C -0.770 175.927 176.600 0.162 0.000 1.003 250 K CA 0.317 56.647 56.287 0.072 0.000 0.957 250 K CB 0.366 32.885 32.500 0.032 0.000 0.939 250 K HN 0.379 nan 8.250 nan 0.000 0.482 251 F N 3.427 123.364 119.950 -0.022 0.000 3.034 251 F HA 0.139 4.681 4.527 0.024 0.000 0.371 251 F C 0.207 175.996 175.800 -0.018 0.000 1.233 251 F CA -0.682 57.298 58.000 -0.034 0.000 1.134 251 F CB 0.611 39.553 39.000 -0.097 0.000 1.495 251 F HN 0.603 nan 8.300 nan 0.000 0.563 252 D N 1.900 122.190 120.400 -0.182 0.000 1.852 252 D HA -0.132 4.522 4.640 0.024 0.000 0.277 252 D C 0.443 176.667 176.300 -0.127 0.000 1.056 252 D CA 0.867 54.794 54.000 -0.121 0.000 0.962 252 D CB -0.291 40.429 40.800 -0.133 0.000 1.390 252 D HN 0.439 nan 8.370 nan 0.000 0.518 253 E N 0.737 120.831 120.200 -0.177 0.000 2.570 253 E HA -0.175 4.189 4.350 0.024 0.000 0.274 253 E C 0.111 176.660 176.600 -0.085 0.000 1.073 253 E CA 0.345 56.671 56.400 -0.124 0.000 1.005 253 E CB 0.297 29.924 29.700 -0.122 0.000 1.008 253 E HN 0.105 nan 8.360 nan 0.000 0.460 254 R N 4.100 124.560 120.500 -0.067 0.000 3.688 254 R HA 0.075 4.430 4.340 0.024 0.000 0.194 254 R C -0.217 175.998 176.300 -0.142 0.000 1.677 254 R CA 0.100 56.142 56.100 -0.097 0.000 1.351 254 R CB -0.702 29.530 30.300 -0.112 0.000 1.338 254 R HN 0.497 nan 8.270 nan 0.000 0.731 255 L N 2.964 124.185 121.223 -0.003 0.000 3.017 255 L HA 0.278 4.633 4.340 0.024 0.000 0.255 255 L C -0.786 176.149 176.870 0.109 0.000 1.247 255 L CA -0.404 54.481 54.840 0.075 0.000 1.038 255 L CB 1.179 43.381 42.059 0.238 0.000 1.380 255 L HN 0.167 nan 8.230 nan 0.000 0.548 256 V N -0.332 119.469 119.914 -0.189 0.000 2.378 256 V HA 0.361 4.496 4.120 0.024 0.000 0.288 256 V C -0.614 175.285 176.094 -0.326 0.000 1.016 256 V CA -0.550 61.684 62.300 -0.109 0.000 0.840 256 V CB 1.192 32.916 31.823 -0.165 0.000 0.994 256 V HN 0.073 nan 8.190 nan 0.000 0.431 257 Y N 2.197 122.564 120.300 0.112 0.000 2.457 257 Y HA 0.707 5.272 4.550 0.024 0.000 0.333 257 Y C 0.830 176.700 175.900 -0.050 0.000 1.119 257 Y CA -0.770 57.338 58.100 0.014 0.000 1.143 257 Y CB 2.042 40.503 38.460 0.003 0.000 1.230 257 Y HN 0.671 nan 8.280 nan 0.000 0.469 258 T N -2.883 111.612 114.554 -0.097 0.000 2.893 258 T HA 0.368 4.733 4.350 0.024 0.000 0.291 258 T C 0.351 174.823 174.700 -0.381 0.000 1.028 258 T CA -0.670 61.143 62.100 -0.477 0.000 0.995 258 T CB 1.467 69.652 68.868 -1.139 0.000 1.051 258 T HN 0.616 nan 8.240 nan 0.000 0.470 259 S N 0.600 116.016 115.700 -0.475 0.000 2.605 259 S HA 0.349 4.833 4.470 0.024 0.000 0.217 259 S C 0.118 174.769 174.600 0.086 0.000 0.958 259 S CA -0.858 57.179 58.200 -0.272 0.000 0.919 259 S CB -1.054 61.726 63.200 -0.701 0.000 0.780 259 S HN 0.775 nan 8.310 nan 0.000 0.507 260 F N 0.141 120.113 119.950 0.036 0.000 2.650 260 F HA 0.917 5.458 4.527 0.024 0.000 0.320 260 F C -0.318 175.359 175.800 -0.205 0.000 1.091 260 F CA -1.069 56.876 58.000 -0.093 0.000 0.962 260 F CB 0.928 39.840 39.000 -0.146 0.000 1.363 260 F HN 0.029 nan 8.300 nan 0.000 0.482 261 S N 0.000 115.599 115.700 -0.168 0.000 2.498 261 S HA 0.000 4.485 4.470 0.024 0.000 0.327 261 S CA 0.000 58.042 58.200 -0.263 0.000 1.107 261 S CB 0.000 62.878 63.200 -0.537 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517