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 1se4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPKPDE LHKSSKFTGL MENMKVLYDD NHVSAINVKS IDQFLYFDLI DATA SEQUENCE YSIKDTKLGN YDNVRVEFKN KDLADKYKDK YVDVFGANYY YQcYFSKKTN DATA SEQUENCE DINSHQTDKR KTcMYGGVTE HNGNQLDKYR SITVRVFEDG KNLLSFDVQT DATA SEQUENCE NKKKVTAQEL DYLTRHYLVK NKKLYEFNNS PYETGYIKFI ENENSFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KMVDSKDVKI EVYLTTKKK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.634 176.600 0.057 0.000 1.382 1 E CA 0.000 56.430 56.400 0.049 0.000 0.976 1 E CB 0.000 29.721 29.700 0.034 0.000 0.812 2 S N 2.091 117.833 115.700 0.070 0.000 2.571 2 S HA 0.686 5.156 4.470 0.001 0.000 0.284 2 S C -1.816 172.840 174.600 0.093 0.000 1.128 2 S CA -0.357 57.887 58.200 0.073 0.000 0.970 2 S CB 1.285 64.514 63.200 0.048 0.000 1.039 2 S HN 0.283 nan 8.310 nan 0.000 0.485 3 Q N 4.051 123.921 119.800 0.116 0.000 3.116 3 Q HA 0.152 4.492 4.340 0.001 0.000 0.199 3 Q C -2.950 173.170 176.000 0.200 0.000 0.786 3 Q CA -0.687 55.187 55.803 0.118 0.000 1.182 3 Q CB 0.814 29.628 28.738 0.127 0.000 1.614 3 Q HN 0.449 nan 8.270 nan 0.000 0.566 4 P HA -0.121 nan 4.420 nan 0.000 0.258 4 P C -0.427 177.024 177.300 0.253 0.000 1.136 4 P CA 0.867 64.056 63.100 0.148 0.000 0.761 4 P CB 0.398 32.162 31.700 0.107 0.000 0.724 5 D N 4.345 124.776 120.400 0.050 0.000 2.449 5 D HA 0.051 4.691 4.640 0.001 0.000 0.236 5 D C -1.854 174.237 176.300 -0.348 0.000 1.149 5 D CA -0.844 53.023 54.000 -0.221 0.000 0.878 5 D CB -0.076 40.579 40.800 -0.241 0.000 1.198 5 D HN 0.270 nan 8.370 nan 0.000 0.446 6 P HA 0.102 nan 4.420 nan 0.000 0.275 6 P C -0.807 176.235 177.300 -0.429 0.000 1.227 6 P CA -0.468 62.203 63.100 -0.715 0.000 0.781 6 P CB 0.664 31.488 31.700 -1.461 0.000 0.906 7 K N 4.728 124.996 120.400 -0.221 0.000 2.276 7 K HA 0.224 4.544 4.320 0.001 0.000 0.283 7 K C -1.838 174.672 176.600 -0.149 0.000 1.044 7 K CA -1.328 54.871 56.287 -0.146 0.000 0.944 7 K CB 0.301 32.758 32.500 -0.072 0.000 1.012 7 K HN 0.111 nan 8.250 nan 0.000 0.472 8 P HA -0.214 nan 4.420 nan 0.000 0.219 8 P C -0.091 177.184 177.300 -0.043 0.000 1.151 8 P CA 1.327 64.379 63.100 -0.081 0.000 0.850 8 P CB 0.159 31.828 31.700 -0.052 0.000 0.784 9 D N -1.975 118.406 120.400 -0.030 0.000 2.349 9 D HA -0.057 4.584 4.640 0.001 0.000 0.215 9 D C 1.768 178.076 176.300 0.012 0.000 1.016 9 D CA 0.435 54.436 54.000 0.002 0.000 0.870 9 D CB -0.178 40.627 40.800 0.008 0.000 0.917 9 D HN 0.312 nan 8.370 nan 0.000 0.524 10 E N -0.336 119.853 120.200 -0.019 0.000 2.170 10 E HA -0.004 4.347 4.350 0.001 0.000 0.191 10 E C 0.387 176.984 176.600 -0.006 0.000 0.981 10 E CA 0.127 56.527 56.400 0.000 0.000 0.830 10 E CB 0.303 29.994 29.700 -0.014 0.000 0.775 10 E HN 0.187 nan 8.360 nan 0.000 0.470 11 L N 1.624 122.820 121.223 -0.045 0.000 2.439 11 L HA 0.157 4.497 4.340 0.001 0.000 0.269 11 L C 0.238 177.152 176.870 0.073 0.000 1.179 11 L CA -0.240 54.578 54.840 -0.038 0.000 0.828 11 L CB 0.526 42.565 42.059 -0.033 0.000 1.106 11 L HN 0.193 nan 8.230 nan 0.000 0.467 12 H N 2.381 121.532 119.070 0.135 0.000 2.815 12 H HA 0.120 4.677 4.556 0.001 0.000 0.350 12 H C -0.469 174.930 175.328 0.119 0.000 1.080 12 H CA -0.607 55.518 56.048 0.129 0.000 1.433 12 H CB 0.636 30.484 29.762 0.144 0.000 1.432 12 H HN 0.270 nan 8.280 nan 0.000 0.592 13 K N 1.913 122.459 120.400 0.243 0.000 2.240 13 K HA 0.062 4.382 4.320 0.001 0.000 0.271 13 K C 0.899 177.606 176.600 0.178 0.000 1.018 13 K CA -0.354 56.038 56.287 0.175 0.000 0.874 13 K CB 1.637 34.217 32.500 0.134 0.000 1.098 13 K HN 0.735 nan 8.250 nan 0.000 0.458 14 S N 0.918 116.721 115.700 0.171 0.000 2.440 14 S HA -0.187 4.284 4.470 0.001 0.000 0.238 14 S C 1.600 176.307 174.600 0.179 0.000 1.010 14 S CA 1.521 59.828 58.200 0.177 0.000 0.972 14 S CB -0.268 63.030 63.200 0.164 0.000 0.774 14 S HN 0.584 nan 8.310 nan 0.000 0.501 15 S N 0.853 116.633 115.700 0.134 0.000 2.481 15 S HA 0.175 4.646 4.470 0.001 0.000 0.231 15 S C 1.533 176.191 174.600 0.097 0.000 0.996 15 S CA 0.416 58.676 58.200 0.100 0.000 0.942 15 S CB -0.285 62.959 63.200 0.073 0.000 0.768 15 S HN 0.357 nan 8.310 nan 0.000 0.520 16 K N 0.677 121.152 120.400 0.126 0.000 2.418 16 K HA 0.363 4.684 4.320 0.001 0.000 0.195 16 K C -0.122 176.564 176.600 0.143 0.000 1.035 16 K CA -0.209 56.146 56.287 0.113 0.000 1.003 16 K CB -0.252 32.318 32.500 0.117 0.000 0.793 16 K HN 0.525 nan 8.250 nan 0.000 0.494 17 F N 1.161 121.120 119.950 0.014 0.000 2.405 17 F HA 0.194 4.721 4.527 0.001 0.000 0.355 17 F C 0.337 176.134 175.800 -0.005 0.000 1.121 17 F CA -0.614 57.384 58.000 -0.003 0.000 1.112 17 F CB 0.995 39.983 39.000 -0.019 0.000 1.126 17 F HN -0.039 nan 8.300 nan 0.000 0.481 18 T N 1.644 115.870 114.554 -0.546 0.000 3.313 18 T HA 0.423 4.774 4.350 0.001 0.000 0.263 18 T C 0.348 174.676 174.700 -0.620 0.000 0.983 18 T CA -0.058 61.783 62.100 -0.431 0.000 0.963 18 T CB -0.146 68.601 68.868 -0.200 0.000 1.141 18 T HN 0.810 nan 8.240 nan 0.000 0.526 19 G N 1.381 109.434 108.800 -1.246 0.000 4.849 19 G HA2 0.508 4.468 3.960 0.001 0.000 0.247 19 G HA3 0.508 4.468 3.960 0.001 0.000 0.247 19 G C -0.323 174.356 174.900 -0.369 0.000 1.128 19 G CA -0.711 43.934 45.100 -0.759 0.000 0.864 19 G HN 0.751 nan 8.290 nan 0.000 0.567 20 L N -0.390 120.714 121.223 -0.198 0.000 2.262 20 L HA -0.126 4.214 4.340 0.001 0.000 0.667 20 L C 1.124 178.056 176.870 0.103 0.000 1.023 20 L CA 0.345 55.123 54.840 -0.103 0.000 1.375 20 L CB -0.860 41.106 42.059 -0.154 0.000 2.104 20 L HN 0.423 nan 8.230 nan 0.000 0.981 21 M N 1.883 121.518 119.600 0.058 0.000 2.557 21 M HA 0.010 4.490 4.480 0.001 0.000 0.259 21 M C 1.620 177.844 176.300 -0.126 0.000 1.086 21 M CA 1.924 57.211 55.300 -0.021 0.000 1.096 21 M CB -0.065 32.559 32.600 0.040 0.000 1.424 21 M HN 0.700 nan 8.290 nan 0.000 0.488 22 E N 0.321 120.436 120.200 -0.143 0.000 2.160 22 E HA -0.204 4.146 4.350 0.001 0.000 0.195 22 E C 1.449 178.057 176.600 0.012 0.000 0.991 22 E CA 1.564 57.931 56.400 -0.055 0.000 0.810 22 E CB -0.267 29.350 29.700 -0.138 0.000 0.742 22 E HN 0.540 nan 8.360 nan 0.000 0.466 23 N N -0.451 118.260 118.700 0.018 0.000 2.381 23 N HA -0.119 4.622 4.740 0.001 0.000 0.182 23 N C 1.496 177.051 175.510 0.076 0.000 1.025 23 N CA 1.221 54.364 53.050 0.155 0.000 0.888 23 N CB -0.109 38.586 38.487 0.345 0.000 0.965 23 N HN 0.322 nan 8.380 nan 0.000 0.438 24 M N 0.753 120.162 119.600 -0.318 0.000 2.429 24 M HA 0.081 4.562 4.480 0.001 0.000 0.265 24 M C 1.778 177.884 176.300 -0.322 0.000 1.120 24 M CA 1.282 56.215 55.300 -0.612 0.000 1.173 24 M CB -0.163 31.666 32.600 -1.286 0.000 1.343 24 M HN -0.274 nan 8.290 nan 0.000 0.464 25 K N 0.162 120.431 120.400 -0.218 0.000 2.020 25 K HA -0.159 4.162 4.320 0.001 0.000 0.212 25 K C 1.988 178.701 176.600 0.189 0.000 1.050 25 K CA 1.889 58.232 56.287 0.094 0.000 0.929 25 K CB -1.162 31.434 32.500 0.161 0.000 0.714 25 K HN 0.334 nan 8.250 nan 0.000 0.443 26 V N 1.815 121.815 119.914 0.144 0.000 2.453 26 V HA -0.240 3.881 4.120 0.001 0.000 0.252 26 V C 2.217 178.399 176.094 0.146 0.000 1.068 26 V CA 1.635 64.035 62.300 0.167 0.000 1.070 26 V CB -0.213 31.705 31.823 0.160 0.000 0.664 26 V HN 0.315 nan 8.190 nan 0.000 0.461 27 L N -1.316 119.941 121.223 0.057 0.000 2.201 27 L HA -0.079 4.261 4.340 0.001 0.000 0.212 27 L C 1.456 178.181 176.870 -0.241 0.000 1.105 27 L CA 1.312 56.068 54.840 -0.140 0.000 0.775 27 L CB -0.360 41.509 42.059 -0.316 0.000 0.913 27 L HN 0.421 nan 8.230 nan 0.000 0.440 28 Y N -1.575 118.936 120.300 0.352 0.000 2.696 28 Y HA 0.213 4.764 4.550 0.001 0.000 0.260 28 Y C 0.609 176.710 175.900 0.336 0.000 1.165 28 Y CA -0.966 57.349 58.100 0.358 0.000 1.189 28 Y CB -0.038 38.616 38.460 0.323 0.000 1.180 28 Y HN 0.046 nan 8.280 nan 0.000 0.538 29 D N -0.148 120.511 120.400 0.432 0.000 2.406 29 D HA 0.032 4.672 4.640 0.001 0.000 0.288 29 D C 1.233 177.854 176.300 0.534 0.000 1.186 29 D CA 0.233 54.472 54.000 0.398 0.000 1.098 29 D CB 0.668 41.637 40.800 0.281 0.000 1.160 29 D HN 0.003 nan 8.370 nan 0.000 0.561 30 D N -0.615 120.046 120.400 0.436 0.000 2.277 30 D HA -0.039 4.601 4.640 0.001 0.000 0.208 30 D C -0.130 176.392 176.300 0.370 0.000 0.962 30 D CA 0.493 54.732 54.000 0.398 0.000 0.865 30 D CB -0.135 40.855 40.800 0.316 0.000 0.939 30 D HN 0.245 nan 8.370 nan 0.000 0.510 31 N N 1.327 120.222 118.700 0.325 0.000 2.530 31 N HA 0.202 4.943 4.740 0.001 0.000 0.273 31 N C -0.004 175.658 175.510 0.254 0.000 1.173 31 N CA 0.283 53.485 53.050 0.253 0.000 0.967 31 N CB 1.037 39.648 38.487 0.208 0.000 1.109 31 N HN 0.392 nan 8.380 nan 0.000 0.453 32 H N -3.460 115.540 119.070 -0.116 0.000 2.969 32 H HA 0.375 4.931 4.556 0.001 0.000 0.304 32 H C -1.674 173.440 175.328 -0.357 0.000 1.400 32 H CA -1.071 54.746 56.048 -0.385 0.000 1.182 32 H CB 0.127 29.344 29.762 -0.908 0.000 1.865 32 H HN 0.090 nan 8.280 nan 0.000 0.512 33 V N 1.522 121.104 119.914 -0.553 0.000 2.465 33 V HA 0.542 4.663 4.120 0.001 0.000 0.279 33 V C -0.038 175.692 176.094 -0.607 0.000 1.045 33 V CA 0.065 62.060 62.300 -0.509 0.000 0.938 33 V CB 1.050 32.589 31.823 -0.474 0.000 0.986 33 V HN 0.767 nan 8.190 nan 0.000 0.467 34 S N 3.259 118.695 115.700 -0.441 0.000 2.572 34 S HA 0.858 5.329 4.470 0.001 0.000 0.274 34 S C -0.855 173.681 174.600 -0.107 0.000 1.150 34 S CA 0.151 58.195 58.200 -0.260 0.000 0.944 34 S CB 1.481 64.548 63.200 -0.222 0.000 1.071 34 S HN 1.297 nan 8.310 nan 0.000 0.479 35 A N 3.285 126.079 122.820 -0.044 0.000 2.589 35 A HA 0.773 5.094 4.320 0.001 0.000 0.296 35 A C -1.294 176.295 177.584 0.009 0.000 1.062 35 A CA -0.706 51.316 52.037 -0.025 0.000 0.686 35 A CB 1.047 20.008 19.000 -0.065 0.000 1.282 35 A HN 1.453 nan 8.150 nan 0.000 0.404 36 I N -0.109 120.477 120.570 0.027 0.000 2.466 36 I HA 0.809 4.979 4.170 0.001 0.000 0.289 36 I C -0.189 175.897 176.117 -0.053 0.000 1.026 36 I CA -0.140 61.189 61.300 0.048 0.000 1.078 36 I CB 1.895 39.967 38.000 0.120 0.000 1.249 36 I HN 0.757 nan 8.210 nan 0.000 0.429 37 N N 3.609 122.234 118.700 -0.125 0.000 2.753 37 N HA -0.120 4.620 4.740 0.001 0.000 0.252 37 N C -1.017 174.525 175.510 0.054 0.000 1.071 37 N CA 1.093 53.971 53.050 -0.287 0.000 0.690 37 N CB -0.731 37.339 38.487 -0.695 0.000 0.906 37 N HN 0.864 nan 8.380 nan 0.000 0.552 38 V N -2.250 117.756 119.914 0.154 0.000 3.103 38 V HA 0.794 4.914 4.120 0.001 0.000 0.318 38 V C 0.308 176.553 176.094 0.253 0.000 1.114 38 V CA -0.895 61.538 62.300 0.222 0.000 1.020 38 V CB 2.251 34.158 31.823 0.139 0.000 1.085 38 V HN 0.315 nan 8.190 nan 0.000 0.446 39 K N 1.082 121.573 120.400 0.152 0.000 2.422 39 K HA 0.567 4.888 4.320 0.001 0.000 0.251 39 K C -0.128 176.431 176.600 -0.069 0.000 0.933 39 K CA -0.240 56.005 56.287 -0.069 0.000 0.798 39 K CB 2.272 34.414 32.500 -0.596 0.000 1.238 39 K HN 1.144 nan 8.250 nan 0.000 0.428 40 S N 3.102 118.642 115.700 -0.266 0.000 2.563 40 S HA 0.083 4.554 4.470 0.001 0.000 0.284 40 S C 1.109 175.495 174.600 -0.357 0.000 1.331 40 S CA -0.283 57.500 58.200 -0.694 0.000 1.047 40 S CB 0.082 62.948 63.200 -0.556 0.000 0.859 40 S HN 0.645 nan 8.310 nan 0.000 0.514 41 I N -2.903 117.468 120.570 -0.331 0.000 4.327 41 I HA 0.570 4.740 4.170 0.001 0.000 0.331 41 I C 0.027 176.056 176.117 -0.147 0.000 1.348 41 I CA -0.281 60.911 61.300 -0.180 0.000 1.152 41 I CB 0.391 38.320 38.000 -0.118 0.000 1.151 41 I HN 0.532 nan 8.210 nan 0.000 0.410 42 D N 0.221 120.510 120.400 -0.186 0.000 2.779 42 D HA 0.407 5.048 4.640 0.001 0.000 0.331 42 D C -1.734 174.480 176.300 -0.144 0.000 1.331 42 D CA -0.311 53.614 54.000 -0.125 0.000 0.866 42 D CB 1.490 42.244 40.800 -0.077 0.000 1.409 42 D HN 0.179 nan 8.370 nan 0.000 0.486 43 Q N 0.355 120.105 119.800 -0.084 0.000 2.352 43 Q HA 0.328 4.668 4.340 0.001 0.000 0.270 43 Q C -1.255 174.750 176.000 0.009 0.000 1.006 43 Q CA -0.605 55.152 55.803 -0.077 0.000 0.880 43 Q CB 1.324 30.018 28.738 -0.072 0.000 1.392 43 Q HN 0.388 nan 8.270 nan 0.000 0.401 44 F N 3.558 123.389 119.950 -0.198 0.000 2.387 44 F HA 0.410 4.938 4.527 0.001 0.000 0.278 44 F C -0.661 175.019 175.800 -0.199 0.000 1.010 44 F CA 0.646 58.547 58.000 -0.165 0.000 1.236 44 F CB 0.451 39.346 39.000 -0.175 0.000 1.137 44 F HN 0.493 nan 8.300 nan 0.000 0.604 45 L N -0.174 120.716 121.223 -0.554 0.000 2.313 45 L HA 0.217 4.557 4.340 0.001 0.000 0.268 45 L C 0.802 177.302 176.870 -0.616 0.000 1.010 45 L CA -0.924 53.422 54.840 -0.824 0.000 0.814 45 L CB 0.867 42.121 42.059 -1.341 0.000 1.304 45 L HN 0.384 nan 8.230 nan 0.000 0.441 46 Y N -0.400 119.635 120.300 -0.442 0.000 2.574 46 Y HA -0.049 4.501 4.550 0.001 0.000 0.294 46 Y C 0.954 176.827 175.900 -0.044 0.000 1.142 46 Y CA 0.385 58.381 58.100 -0.174 0.000 1.314 46 Y CB -0.951 37.481 38.460 -0.047 0.000 0.991 46 Y HN 0.365 nan 8.280 nan 0.000 0.555 47 F N 0.278 119.956 119.950 -0.454 0.000 2.708 47 F HA 0.472 4.999 4.527 0.001 0.000 0.300 47 F C -0.664 175.174 175.800 0.064 0.000 1.118 47 F CA -1.513 56.385 58.000 -0.170 0.000 1.307 47 F CB -0.437 38.395 39.000 -0.281 0.000 0.986 47 F HN 0.099 nan 8.300 nan 0.000 0.522 48 D N 0.075 120.431 120.400 -0.072 0.000 2.732 48 D HA 0.733 5.374 4.640 0.001 0.000 0.292 48 D C -1.214 175.102 176.300 0.026 0.000 1.135 48 D CA -0.693 53.304 54.000 -0.004 0.000 1.071 48 D CB 1.873 42.552 40.800 -0.202 0.000 1.457 48 D HN 0.110 nan 8.370 nan 0.000 0.547 49 L N -0.446 120.750 121.223 -0.045 0.000 2.505 49 L HA 0.445 4.785 4.340 0.001 0.000 0.259 49 L C -1.256 175.434 176.870 -0.300 0.000 0.952 49 L CA -1.129 53.639 54.840 -0.121 0.000 0.840 49 L CB 2.140 44.218 42.059 0.033 0.000 1.358 49 L HN 0.410 nan 8.230 nan 0.000 0.409 50 I N 1.759 122.084 120.570 -0.407 0.000 2.412 50 I HA 0.417 4.587 4.170 0.001 0.000 0.296 50 I C -0.784 175.029 176.117 -0.506 0.000 0.987 50 I CA -0.595 60.455 61.300 -0.416 0.000 1.180 50 I CB 1.321 39.125 38.000 -0.326 0.000 1.340 50 I HN 0.400 nan 8.210 nan 0.000 0.455 51 Y N 2.406 122.601 120.300 -0.175 0.000 2.446 51 Y HA 0.287 4.837 4.550 0.001 0.000 0.345 51 Y C 0.620 176.477 175.900 -0.071 0.000 0.984 51 Y CA -0.815 57.219 58.100 -0.110 0.000 1.058 51 Y CB 1.953 40.343 38.460 -0.117 0.000 1.220 51 Y HN 0.494 nan 8.280 nan 0.000 0.455 52 S N 3.557 119.323 115.700 0.110 0.000 3.483 52 S HA 0.475 4.945 4.470 0.001 0.000 0.274 52 S C -0.475 174.190 174.600 0.109 0.000 1.289 52 S CA -0.349 57.904 58.200 0.087 0.000 0.938 52 S CB -1.053 62.182 63.200 0.058 0.000 1.453 52 S HN 0.467 nan 8.310 nan 0.000 0.494 53 I N 3.785 124.426 120.570 0.118 0.000 2.382 53 I HA 0.292 4.462 4.170 0.001 0.000 0.285 53 I C 0.003 176.256 176.117 0.226 0.000 1.007 53 I CA -0.854 60.519 61.300 0.122 0.000 1.142 53 I CB 1.346 39.381 38.000 0.057 0.000 1.289 53 I HN 0.346 nan 8.210 nan 0.000 0.453 54 K N 4.927 125.409 120.400 0.136 0.000 2.205 54 K HA 0.210 4.531 4.320 0.001 0.000 0.279 54 K C -0.352 176.188 176.600 -0.100 0.000 1.027 54 K CA -0.497 55.824 56.287 0.057 0.000 0.932 54 K CB 1.261 33.761 32.500 0.000 0.000 1.032 54 K HN 0.384 nan 8.250 nan 0.000 0.466 55 D N 2.955 123.021 120.400 -0.556 0.000 2.356 55 D HA -0.024 4.617 4.640 0.001 0.000 0.272 55 D C -0.086 176.010 176.300 -0.340 0.000 1.337 55 D CA 0.105 53.577 54.000 -0.880 0.000 0.970 55 D CB 0.291 40.359 40.800 -1.219 0.000 1.092 55 D HN 0.534 nan 8.370 nan 0.000 0.516 56 T N 2.495 116.930 114.554 -0.199 0.000 3.320 56 T HA -0.053 4.297 4.350 0.001 0.000 0.258 56 T C 1.030 175.679 174.700 -0.086 0.000 1.176 56 T CA 0.650 62.687 62.100 -0.106 0.000 1.037 56 T CB 0.019 68.850 68.868 -0.062 0.000 0.958 56 T HN 0.552 nan 8.240 nan 0.000 0.545 57 K N -0.255 120.079 120.400 -0.111 0.000 2.924 57 K HA 0.284 4.604 4.320 0.001 0.000 0.232 57 K C 1.156 177.709 176.600 -0.078 0.000 1.932 57 K CA -0.620 55.625 56.287 -0.070 0.000 1.209 57 K CB -0.212 32.263 32.500 -0.042 0.000 2.242 57 K HN -0.064 nan 8.250 nan 0.000 0.463 58 L N 1.998 123.164 121.223 -0.095 0.000 2.465 58 L HA 0.078 4.418 4.340 0.001 0.000 0.224 58 L C 0.933 177.734 176.870 -0.115 0.000 1.145 58 L CA 2.054 56.843 54.840 -0.084 0.000 0.834 58 L CB -1.465 40.556 42.059 -0.063 0.000 0.944 58 L HN 0.856 nan 8.230 nan 0.000 0.451 59 G N 0.601 109.297 108.800 -0.173 0.000 2.305 59 G HA2 -0.378 3.582 3.960 0.001 0.000 0.287 59 G HA3 -0.378 3.582 3.960 0.001 0.000 0.287 59 G C 0.931 175.729 174.900 -0.169 0.000 1.036 59 G CA 0.816 45.812 45.100 -0.173 0.000 0.887 59 G HN 0.497 nan 8.290 nan 0.000 0.505 60 N N -1.195 117.363 118.700 -0.235 0.000 2.376 60 N HA 0.170 4.910 4.740 0.001 0.000 0.177 60 N C 0.573 176.105 175.510 0.037 0.000 1.024 60 N CA 1.197 54.187 53.050 -0.101 0.000 0.893 60 N CB 0.127 38.603 38.487 -0.018 0.000 0.980 60 N HN 0.792 nan 8.380 nan 0.000 0.439 61 Y N -2.739 117.605 120.300 0.073 0.000 2.588 61 Y HA 0.490 5.040 4.550 0.001 0.000 0.343 61 Y C -0.520 175.398 175.900 0.031 0.000 1.065 61 Y CA -1.245 56.898 58.100 0.072 0.000 1.038 61 Y CB 1.021 39.537 38.460 0.092 0.000 1.297 61 Y HN -0.272 nan 8.280 nan 0.000 0.467 62 D N -0.296 120.260 120.400 0.260 0.000 2.473 62 D HA 0.116 4.756 4.640 0.001 0.000 0.242 62 D C -0.683 175.725 176.300 0.181 0.000 1.106 62 D CA 0.470 54.569 54.000 0.165 0.000 0.854 62 D CB 0.746 41.595 40.800 0.082 0.000 1.192 62 D HN 0.527 nan 8.370 nan 0.000 0.503 63 N N 0.548 119.366 118.700 0.197 0.000 2.235 63 N HA 0.319 5.060 4.740 0.001 0.000 0.293 63 N C -1.110 174.447 175.510 0.078 0.000 1.083 63 N CA -0.297 52.841 53.050 0.147 0.000 0.801 63 N CB 3.470 42.080 38.487 0.205 0.000 1.559 63 N HN -0.264 nan 8.380 nan 0.000 0.472 64 V N 1.592 121.464 119.914 -0.071 0.000 2.487 64 V HA 0.420 4.540 4.120 0.001 0.000 0.298 64 V C 0.295 176.172 176.094 -0.361 0.000 1.028 64 V CA -0.827 61.317 62.300 -0.259 0.000 0.860 64 V CB 2.043 33.676 31.823 -0.317 0.000 0.991 64 V HN 0.517 nan 8.190 nan 0.000 0.427 65 R N 3.924 124.071 120.500 -0.589 0.000 2.202 65 R HA 0.591 4.932 4.340 0.001 0.000 0.334 65 R C -1.353 174.655 176.300 -0.488 0.000 1.036 65 R CA -0.311 55.352 56.100 -0.729 0.000 0.878 65 R CB 1.308 30.913 30.300 -1.158 0.000 1.067 65 R HN 0.546 nan 8.270 nan 0.000 0.457 66 V N 4.837 124.535 119.914 -0.360 0.000 2.383 66 V HA 0.208 4.328 4.120 0.001 0.000 0.275 66 V C 0.109 175.896 176.094 -0.512 0.000 1.036 66 V CA -0.471 61.575 62.300 -0.422 0.000 0.889 66 V CB 1.244 32.867 31.823 -0.332 0.000 0.985 66 V HN 0.774 nan 8.190 nan 0.000 0.459 67 E N 3.951 123.837 120.200 -0.525 0.000 2.166 67 E HA 0.569 4.919 4.350 0.001 0.000 0.275 67 E C -1.377 175.074 176.600 -0.248 0.000 0.941 67 E CA -0.501 55.724 56.400 -0.292 0.000 0.784 67 E CB 1.095 30.651 29.700 -0.239 0.000 1.115 67 E HN 0.480 nan 8.360 nan 0.000 0.399 68 F N 2.258 122.329 119.950 0.202 0.000 2.518 68 F HA 0.329 4.856 4.527 0.001 0.000 0.338 68 F C 1.620 177.510 175.800 0.149 0.000 1.065 68 F CA -0.731 57.381 58.000 0.186 0.000 1.012 68 F CB 0.803 39.905 39.000 0.169 0.000 1.297 68 F HN 0.444 nan 8.300 nan 0.000 0.489 69 K N -0.257 120.333 120.400 0.316 0.000 2.148 69 K HA -0.087 4.234 4.320 0.001 0.000 0.204 69 K C -0.402 176.217 176.600 0.031 0.000 1.050 69 K CA 1.196 57.550 56.287 0.112 0.000 0.942 69 K CB -0.066 32.484 32.500 0.083 0.000 0.724 69 K HN 0.809 nan 8.250 nan 0.000 0.446 70 N N -2.524 116.255 118.700 0.132 0.000 3.106 70 N HA 0.011 4.751 4.740 0.001 0.000 0.253 70 N C -0.242 175.395 175.510 0.211 0.000 1.506 70 N CA -0.842 52.277 53.050 0.115 0.000 0.876 70 N CB 0.707 39.238 38.487 0.074 0.000 1.452 70 N HN -0.270 nan 8.380 nan 0.000 0.542 71 K N -0.577 119.988 120.400 0.276 0.000 2.063 71 K HA -0.151 4.169 4.320 0.001 0.000 0.208 71 K C 0.399 177.055 176.600 0.094 0.000 1.048 71 K CA 1.860 58.319 56.287 0.285 0.000 0.928 71 K CB -0.322 32.396 32.500 0.362 0.000 0.713 71 K HN 0.507 nan 8.250 nan 0.000 0.442 72 D N 0.853 121.276 120.400 0.038 0.000 2.126 72 D HA -0.224 4.417 4.640 0.001 0.000 0.190 72 D C 2.015 178.223 176.300 -0.153 0.000 1.001 72 D CA 1.480 55.451 54.000 -0.049 0.000 0.841 72 D CB -0.181 40.593 40.800 -0.044 0.000 0.949 72 D HN 0.263 nan 8.370 nan 0.000 0.446 73 L N 0.760 121.874 121.223 -0.182 0.000 2.083 73 L HA -0.162 4.178 4.340 0.001 0.000 0.209 73 L C 2.637 179.053 176.870 -0.757 0.000 1.083 73 L CA 1.099 55.684 54.840 -0.425 0.000 0.752 73 L CB -0.323 41.534 42.059 -0.337 0.000 0.899 73 L HN -0.024 nan 8.230 nan 0.000 0.433 74 A N -0.462 122.048 122.820 -0.516 0.000 1.930 74 A HA -0.193 4.128 4.320 0.001 0.000 0.217 74 A C 1.901 179.403 177.584 -0.137 0.000 1.175 74 A CA 1.716 53.590 52.037 -0.273 0.000 0.627 74 A CB -0.395 18.666 19.000 0.101 0.000 0.815 74 A HN 0.323 nan 8.150 nan 0.000 0.443 75 D N -0.323 120.001 120.400 -0.126 0.000 2.097 75 D HA -0.138 4.502 4.640 0.001 0.000 0.197 75 D C 1.880 178.082 176.300 -0.164 0.000 0.984 75 D CA 1.538 55.477 54.000 -0.101 0.000 0.826 75 D CB -0.266 40.488 40.800 -0.077 0.000 0.973 75 D HN 0.567 nan 8.370 nan 0.000 0.460 76 K N -0.335 119.890 120.400 -0.290 0.000 2.074 76 K HA -0.188 4.132 4.320 0.001 0.000 0.209 76 K C 1.386 177.696 176.600 -0.483 0.000 1.048 76 K CA 1.255 57.271 56.287 -0.452 0.000 0.926 76 K CB -0.113 31.969 32.500 -0.697 0.000 0.713 76 K HN 0.172 nan 8.250 nan 0.000 0.444 77 Y N 0.379 120.608 120.300 -0.119 0.000 2.457 77 Y HA 0.183 4.733 4.550 0.001 0.000 0.263 77 Y C 0.162 176.063 175.900 0.002 0.000 1.164 77 Y CA -0.254 57.830 58.100 -0.027 0.000 1.274 77 Y CB 0.145 38.620 38.460 0.025 0.000 1.097 77 Y HN -0.085 nan 8.280 nan 0.000 0.523 78 K N 1.469 121.901 120.400 0.054 0.000 2.412 78 K HA 0.000 4.321 4.320 0.001 0.000 0.281 78 K C 0.363 176.952 176.600 -0.018 0.000 1.027 78 K CA 0.790 57.080 56.287 0.004 0.000 0.989 78 K CB -0.011 32.472 32.500 -0.028 0.000 0.935 78 K HN 0.224 nan 8.250 nan 0.000 0.475 79 D N 1.148 121.514 120.400 -0.057 0.000 2.554 79 D HA -0.198 4.443 4.640 0.001 0.000 0.178 79 D C -0.642 175.597 176.300 -0.103 0.000 1.054 79 D CA 1.385 55.329 54.000 -0.094 0.000 1.052 79 D CB -0.558 40.203 40.800 -0.065 0.000 1.112 79 D HN 0.646 nan 8.370 nan 0.000 0.448 80 K N 0.079 120.479 120.400 -0.000 0.000 2.202 80 K HA 0.264 4.584 4.320 0.001 0.000 0.264 80 K C -0.149 176.488 176.600 0.062 0.000 1.010 80 K CA -0.221 56.107 56.287 0.068 0.000 0.940 80 K CB 0.448 33.046 32.500 0.164 0.000 0.983 80 K HN -0.015 nan 8.250 nan 0.000 0.475 81 Y N 1.617 121.997 120.300 0.134 0.000 2.404 81 Y HA 0.140 4.690 4.550 0.001 0.000 0.344 81 Y C 0.451 176.439 175.900 0.147 0.000 0.995 81 Y CA -0.381 57.789 58.100 0.116 0.000 1.201 81 Y CB 0.647 39.144 38.460 0.063 0.000 1.151 81 Y HN 0.239 nan 8.280 nan 0.000 0.517 82 V N -0.253 119.815 119.914 0.256 0.000 3.155 82 V HA 0.689 4.810 4.120 0.001 0.000 0.313 82 V C -0.837 175.304 176.094 0.078 0.000 1.162 82 V CA -1.085 61.308 62.300 0.156 0.000 1.048 82 V CB 2.434 34.283 31.823 0.044 0.000 1.092 82 V HN 0.431 nan 8.190 nan 0.000 0.447 83 D N 0.329 120.754 120.400 0.042 0.000 2.252 83 D HA 0.743 5.383 4.640 0.001 0.000 0.245 83 D C -0.897 175.352 176.300 -0.085 0.000 1.009 83 D CA -0.124 53.890 54.000 0.023 0.000 0.870 83 D CB 2.258 43.112 40.800 0.090 0.000 1.251 83 D HN 0.558 nan 8.370 nan 0.000 0.460 84 V N 1.575 121.423 119.914 -0.109 0.000 2.735 84 V HA 0.619 4.740 4.120 0.001 0.000 0.310 84 V C -1.048 175.035 176.094 -0.018 0.000 1.061 84 V CA -0.854 61.342 62.300 -0.174 0.000 0.913 84 V CB 2.106 33.701 31.823 -0.380 0.000 1.005 84 V HN 0.486 nan 8.190 nan 0.000 0.428 85 F N 2.182 122.036 119.950 -0.160 0.000 2.623 85 F HA 0.803 5.331 4.527 0.001 0.000 0.323 85 F C -0.033 175.681 175.800 -0.143 0.000 1.158 85 F CA 0.390 58.326 58.000 -0.107 0.000 1.030 85 F CB 1.861 40.836 39.000 -0.042 0.000 1.280 85 F HN 0.868 nan 8.300 nan 0.000 0.474 86 G N 2.468 111.010 108.800 -0.430 0.000 2.328 86 G HA2 0.592 4.553 3.960 0.001 0.000 0.295 86 G HA3 0.592 4.553 3.960 0.001 0.000 0.295 86 G C -2.099 172.599 174.900 -0.337 0.000 1.413 86 G CA -0.267 44.678 45.100 -0.259 0.000 0.817 86 G HN 1.033 nan 8.290 nan 0.000 0.546 87 A N 0.751 123.468 122.820 -0.172 0.000 2.320 87 A HA 0.655 4.975 4.320 0.001 0.000 0.287 87 A C 0.407 177.955 177.584 -0.061 0.000 1.181 87 A CA -0.399 51.572 52.037 -0.111 0.000 0.831 87 A CB 0.018 19.007 19.000 -0.018 0.000 1.102 87 A HN 1.129 nan 8.150 nan 0.000 0.513 88 N N 1.165 119.778 118.700 -0.144 0.000 2.432 88 N HA 0.650 5.391 4.740 0.001 0.000 0.292 88 N C -0.974 174.433 175.510 -0.171 0.000 1.193 88 N CA -0.358 52.558 53.050 -0.224 0.000 0.878 88 N CB 1.361 39.546 38.487 -0.504 0.000 1.252 88 N HN 0.610 nan 8.380 nan 0.000 0.520 89 Y N -2.882 117.178 120.300 -0.400 0.000 2.605 89 Y HA 0.589 5.140 4.550 0.001 0.000 0.343 89 Y C -0.571 175.039 175.900 -0.483 0.000 1.036 89 Y CA -1.063 56.823 58.100 -0.356 0.000 1.065 89 Y CB 0.955 39.329 38.460 -0.143 0.000 1.288 89 Y HN 0.459 nan 8.280 nan 0.000 0.481 90 Y N -1.576 118.677 120.300 -0.080 0.000 2.723 90 Y HA 0.105 4.655 4.550 0.001 0.000 0.272 90 Y C 1.658 177.644 175.900 0.143 0.000 1.142 90 Y CA -0.154 57.907 58.100 -0.064 0.000 1.217 90 Y CB -0.329 38.090 38.460 -0.068 0.000 1.391 90 Y HN 0.598 nan 8.280 nan 0.000 0.479 91 Y N 1.256 121.780 120.300 0.373 0.000 2.114 91 Y HA -0.248 4.303 4.550 0.001 0.000 0.282 91 Y C 1.328 177.368 175.900 0.234 0.000 1.165 91 Y CA 1.305 59.558 58.100 0.255 0.000 1.148 91 Y CB -1.087 37.493 38.460 0.201 0.000 0.972 91 Y HN 0.226 nan 8.280 nan 0.000 0.504 92 Q N -1.308 118.774 119.800 0.469 0.000 2.201 92 Q HA 0.220 4.561 4.340 0.001 0.000 0.236 92 Q C -0.233 176.016 176.000 0.415 0.000 0.857 92 Q CA -0.125 55.900 55.803 0.369 0.000 1.025 92 Q CB 0.622 29.527 28.738 0.279 0.000 1.124 92 Q HN 0.293 nan 8.270 nan 0.000 0.473 93 c N 0.987 119.770 118.600 0.305 0.000 2.365 93 c HA 0.756 5.326 4.570 0.001 0.000 0.351 93 c C -1.009 173.198 174.090 0.194 0.000 1.240 93 c CA -0.267 56.123 56.329 0.103 0.000 2.062 93 c CB -0.316 42.058 42.510 -0.227 0.000 2.387 93 c HN 0.611 nan 8.230 nan 0.000 0.537 94 Y N 5.534 125.853 120.300 0.032 0.000 2.527 94 Y HA 0.601 5.151 4.550 0.001 0.000 0.328 94 Y C -1.347 174.482 175.900 -0.118 0.000 1.216 94 Y CA -1.197 56.841 58.100 -0.102 0.000 1.152 94 Y CB 0.749 39.160 38.460 -0.081 0.000 1.342 94 Y HN 0.906 nan 8.280 nan 0.000 0.465 95 F N 1.123 120.015 119.950 -1.762 0.000 2.773 95 F HA 0.637 5.165 4.527 0.001 0.000 0.314 95 F C 0.646 175.349 175.800 -1.828 0.000 1.160 95 F CA -0.397 56.321 58.000 -2.138 0.000 0.920 95 F CB 0.818 39.037 39.000 -1.302 0.000 1.323 95 F HN 0.466 nan 8.300 nan 0.000 0.457 96 S N 0.560 115.319 115.700 -1.569 0.000 2.061 96 S HA -0.478 3.992 4.470 0.001 0.000 0.242 96 S C 1.420 175.866 174.600 -0.258 0.000 1.092 96 S CA 3.957 61.861 58.200 -0.493 0.000 1.865 96 S CB -0.988 62.139 63.200 -0.121 0.000 2.426 96 S HN 1.636 nan 8.310 nan 0.000 0.564 97 K N -1.333 118.865 120.400 -0.337 0.000 3.606 97 K HA -0.266 4.055 4.320 0.001 0.000 0.279 97 K C -0.160 176.413 176.600 -0.044 0.000 1.137 97 K CA 2.994 59.233 56.287 -0.080 0.000 1.058 97 K CB -2.573 30.006 32.500 0.132 0.000 1.343 97 K HN 1.864 nan 8.250 nan 0.000 0.462 98 K N -1.530 118.846 120.400 -0.040 0.000 3.191 98 K HA 0.594 4.915 4.320 0.001 0.000 0.325 98 K C -0.153 176.449 176.600 0.004 0.000 1.105 98 K CA 0.250 56.529 56.287 -0.015 0.000 0.843 98 K CB -0.821 31.680 32.500 0.002 0.000 1.452 98 K HN 0.849 nan 8.250 nan 0.000 0.393 99 T N 0.941 115.498 114.554 0.005 0.000 3.688 99 T HA 0.547 4.898 4.350 0.001 0.000 0.307 99 T C 0.525 175.234 174.700 0.016 0.000 1.382 99 T CA 0.708 62.815 62.100 0.011 0.000 1.136 99 T CB -1.476 67.395 68.868 0.005 0.000 1.207 99 T HN 1.589 nan 8.240 nan 0.000 0.854 100 N N 0.639 119.355 118.700 0.026 0.000 2.492 100 N HA 0.680 5.421 4.740 0.001 0.000 0.289 100 N C 0.032 175.557 175.510 0.026 0.000 1.133 100 N CA -0.127 52.939 53.050 0.028 0.000 0.961 100 N CB 0.430 38.940 38.487 0.039 0.000 1.186 100 N HN 0.818 nan 8.380 nan 0.000 0.493 101 D N -1.475 118.937 120.400 0.021 0.000 2.329 101 D HA 0.777 5.418 4.640 0.001 0.000 0.246 101 D C 1.864 178.176 176.300 0.020 0.000 1.111 101 D CA 1.087 55.097 54.000 0.016 0.000 0.941 101 D CB 0.361 41.168 40.800 0.012 0.000 1.169 101 D HN 2.269 nan 8.370 nan 0.000 0.441 102 I N -1.477 119.102 120.570 0.015 0.000 4.713 102 I HA -0.279 3.892 4.170 0.001 0.000 0.044 102 I C 1.511 177.639 176.117 0.019 0.000 0.627 102 I CA 3.073 64.381 61.300 0.014 0.000 0.714 102 I CB -2.209 35.801 38.000 0.016 0.000 0.668 102 I HN 1.959 nan 8.210 nan 0.000 0.156 103 N N 2.061 120.780 118.700 0.032 0.000 2.508 103 N HA 0.823 5.563 4.740 0.001 0.000 0.253 103 N C 0.435 175.977 175.510 0.055 0.000 1.145 103 N CA 1.228 54.306 53.050 0.046 0.000 0.973 103 N CB -0.144 38.388 38.487 0.075 0.000 1.305 103 N HN 2.717 nan 8.380 nan 0.000 0.506 104 S N 0.672 116.393 115.700 0.036 0.000 2.670 104 S HA 0.512 4.983 4.470 0.001 0.000 0.308 104 S C 0.616 175.262 174.600 0.077 0.000 1.232 104 S CA 1.010 59.231 58.200 0.036 0.000 1.126 104 S CB -0.945 62.262 63.200 0.011 0.000 0.897 104 S HN 1.689 nan 8.310 nan 0.000 0.508 105 H N -0.338 118.774 119.070 0.069 0.000 2.883 105 H HA 0.940 5.496 4.556 0.001 0.000 0.277 105 H C -0.604 174.749 175.328 0.041 0.000 1.451 105 H CA 0.181 56.282 56.048 0.087 0.000 1.157 105 H CB 0.955 30.786 29.762 0.115 0.000 1.851 105 H HN 1.015 nan 8.280 nan 0.000 0.566 106 Q N -0.545 119.274 119.800 0.030 0.000 2.915 106 Q HA 0.459 4.800 4.340 0.001 0.000 0.332 106 Q C -1.566 174.436 176.000 0.004 0.000 0.772 106 Q CA 0.459 56.269 55.803 0.011 0.000 0.945 106 Q CB 0.544 29.287 28.738 0.009 0.000 1.360 106 Q HN 1.692 nan 8.270 nan 0.000 0.486 107 T N 2.035 116.593 114.554 0.007 0.000 0.643 107 T HA -0.014 4.337 4.350 0.001 0.000 0.764 107 T C -1.891 172.774 174.700 -0.057 0.000 0.990 107 T CA 0.517 62.619 62.100 0.002 0.000 4.027 107 T CB -0.660 68.251 68.868 0.071 0.000 2.276 107 T HN 0.542 nan 8.240 nan 0.000 0.395 108 D N 2.999 123.378 120.400 -0.034 0.000 2.649 108 D HA 0.559 5.200 4.640 0.001 0.000 0.249 108 D C 0.054 176.336 176.300 -0.031 0.000 1.112 108 D CA -0.297 53.679 54.000 -0.040 0.000 0.850 108 D CB 1.903 42.691 40.800 -0.021 0.000 1.399 108 D HN 0.822 nan 8.370 nan 0.000 0.503 109 K N 2.279 122.655 120.400 -0.041 0.000 7.396 109 K HA -0.252 4.068 4.320 0.001 0.000 0.647 109 K C -0.893 175.704 176.600 -0.005 0.000 2.584 109 K CA 0.298 56.571 56.287 -0.024 0.000 1.938 109 K CB -0.077 32.417 32.500 -0.010 0.000 1.962 109 K HN 0.716 nan 8.250 nan 0.000 0.295 110 R N 1.635 122.138 120.500 0.005 0.000 2.190 110 R HA -0.234 4.107 4.340 0.001 0.000 0.331 110 R C -0.836 175.529 176.300 0.110 0.000 1.136 110 R CA 1.607 57.743 56.100 0.060 0.000 1.036 110 R CB -0.923 29.420 30.300 0.072 0.000 2.930 110 R HN 0.515 nan 8.270 nan 0.000 0.501 111 K N 1.132 121.578 120.400 0.077 0.000 2.208 111 K HA 0.636 4.957 4.320 0.001 0.000 0.247 111 K C 0.040 176.724 176.600 0.140 0.000 0.953 111 K CA -0.770 55.572 56.287 0.090 0.000 0.837 111 K CB 2.453 34.794 32.500 -0.265 0.000 1.131 111 K HN 0.321 nan 8.250 nan 0.000 0.431 112 T N 0.105 114.674 114.554 0.025 0.000 2.864 112 T HA 0.522 4.873 4.350 0.001 0.000 0.299 112 T C -1.468 172.983 174.700 -0.415 0.000 1.166 112 T CA -0.460 61.440 62.100 -0.333 0.000 1.007 112 T CB 0.928 69.395 68.868 -0.668 0.000 1.219 112 T HN 0.702 nan 8.240 nan 0.000 0.506 113 c N 3.543 121.712 118.600 -0.719 0.000 2.712 113 c HA 0.927 5.497 4.570 0.001 0.000 0.308 113 c C -0.406 173.227 174.090 -0.763 0.000 1.201 113 c CA -0.759 55.089 56.329 -0.802 0.000 1.554 113 c CB 0.798 42.671 42.510 -1.061 0.000 2.117 113 c HN 1.031 nan 8.230 nan 0.000 0.480 114 M N 1.007 120.292 119.600 -0.525 0.000 2.880 114 M HA 0.678 5.159 4.480 0.001 0.000 0.269 114 M C -2.210 173.880 176.300 -0.348 0.000 1.248 114 M CA -0.700 54.447 55.300 -0.256 0.000 0.821 114 M CB 1.734 34.187 32.600 -0.246 0.000 1.650 114 M HN 0.543 nan 8.290 nan 0.000 0.479 115 Y N 0.286 120.562 120.300 -0.040 0.000 2.429 115 Y HA 0.692 5.242 4.550 0.001 0.000 0.342 115 Y C 1.117 176.932 175.900 -0.141 0.000 1.004 115 Y CA 0.633 58.684 58.100 -0.082 0.000 1.075 115 Y CB 1.908 40.395 38.460 0.045 0.000 1.214 115 Y HN 1.112 nan 8.280 nan 0.000 0.455 116 G N 1.616 110.336 108.800 -0.133 0.000 2.632 116 G HA2 -0.073 3.887 3.960 0.001 0.000 0.322 116 G HA3 -0.073 3.887 3.960 0.001 0.000 0.322 116 G C 0.953 175.776 174.900 -0.128 0.000 1.326 116 G CA 0.528 45.562 45.100 -0.110 0.000 0.986 116 G HN 2.006 nan 8.290 nan 0.000 0.541 117 G N -2.880 105.891 108.800 -0.049 0.000 2.221 117 G HA2 0.159 4.119 3.960 0.001 0.000 0.265 117 G HA3 0.159 4.119 3.960 0.001 0.000 0.265 117 G C 0.088 174.931 174.900 -0.095 0.000 1.041 117 G CA 0.954 46.018 45.100 -0.060 0.000 0.807 117 G HN 1.789 nan 8.290 nan 0.000 0.502 118 V N 0.326 120.171 119.914 -0.116 0.000 2.735 118 V HA 0.924 5.045 4.120 0.001 0.000 0.310 118 V C 0.317 176.244 176.094 -0.278 0.000 1.061 118 V CA 0.129 62.287 62.300 -0.236 0.000 0.913 118 V CB 2.353 33.980 31.823 -0.327 0.000 1.005 118 V HN 0.987 nan 8.190 nan 0.000 0.428 119 T N 0.114 114.550 114.554 -0.196 0.000 2.894 119 T HA 0.551 4.902 4.350 0.001 0.000 0.309 119 T C -0.733 173.991 174.700 0.040 0.000 1.208 119 T CA -0.864 61.202 62.100 -0.057 0.000 1.016 119 T CB 1.832 70.699 68.868 -0.002 0.000 1.192 119 T HN 0.551 nan 8.240 nan 0.000 0.491 120 E N 0.604 120.903 120.200 0.165 0.000 2.414 120 E HA 0.054 4.404 4.350 0.001 0.000 0.263 120 E C 0.656 177.348 176.600 0.153 0.000 1.000 120 E CA 0.049 56.571 56.400 0.202 0.000 0.914 120 E CB 0.670 30.487 29.700 0.195 0.000 0.948 120 E HN 0.794 nan 8.360 nan 0.000 0.444 121 H N 4.370 123.499 119.070 0.098 0.000 2.268 121 H HA -0.078 4.479 4.556 0.001 0.000 0.304 121 H C 0.308 175.665 175.328 0.047 0.000 1.064 121 H CA 1.197 57.283 56.048 0.064 0.000 1.316 121 H CB 0.201 30.010 29.762 0.079 0.000 1.386 121 H HN 0.500 nan 8.280 nan 0.000 0.496 122 N N 0.928 119.710 118.700 0.137 0.000 2.223 122 N HA -0.062 4.678 4.740 0.001 0.000 0.271 122 N C 1.065 176.567 175.510 -0.015 0.000 1.315 122 N CA 1.239 54.322 53.050 0.054 0.000 0.835 122 N CB 0.144 38.705 38.487 0.123 0.000 1.066 122 N HN 0.846 nan 8.380 nan 0.000 0.486 123 G N 1.772 110.539 108.800 -0.055 0.000 2.189 123 G HA2 -0.371 3.590 3.960 0.001 0.000 0.267 123 G HA3 -0.371 3.590 3.960 0.001 0.000 0.267 123 G C 0.582 175.446 174.900 -0.060 0.000 0.975 123 G CA 0.634 45.708 45.100 -0.044 0.000 0.644 123 G HN 0.699 nan 8.290 nan 0.000 0.537 124 N N 0.042 118.684 118.700 -0.098 0.000 2.234 124 N HA 0.202 4.943 4.740 0.001 0.000 0.227 124 N C 0.409 175.836 175.510 -0.137 0.000 1.151 124 N CA 0.068 53.064 53.050 -0.090 0.000 0.865 124 N CB 0.207 38.659 38.487 -0.059 0.000 1.066 124 N HN 0.398 nan 8.380 nan 0.000 0.515 125 Q N 0.273 119.972 119.800 -0.169 0.000 2.235 125 Q HA 0.434 4.775 4.340 0.001 0.000 0.256 125 Q C -0.742 175.190 176.000 -0.113 0.000 0.951 125 Q CA -0.438 55.262 55.803 -0.172 0.000 0.890 125 Q CB 2.555 31.159 28.738 -0.224 0.000 1.279 125 Q HN 0.192 nan 8.270 nan 0.000 0.444 126 L N 1.216 122.371 121.223 -0.113 0.000 2.408 126 L HA 0.366 4.706 4.340 0.001 0.000 0.268 126 L C -0.656 176.178 176.870 -0.060 0.000 0.986 126 L CA -0.872 53.921 54.840 -0.078 0.000 0.820 126 L CB 2.251 44.256 42.059 -0.089 0.000 1.303 126 L HN 0.477 nan 8.230 nan 0.000 0.411 127 D N 3.659 124.049 120.400 -0.017 0.000 2.198 127 D HA 0.409 5.049 4.640 0.001 0.000 0.245 127 D C -1.014 175.309 176.300 0.039 0.000 1.079 127 D CA 0.030 54.044 54.000 0.023 0.000 0.854 127 D CB 0.842 41.659 40.800 0.028 0.000 1.148 127 D HN 0.372 nan 8.370 nan 0.000 0.456 128 K N 2.803 123.261 120.400 0.097 0.000 3.188 128 K HA -0.149 4.171 4.320 0.001 0.000 0.975 128 K C -1.165 175.511 176.600 0.127 0.000 1.117 128 K CA -0.187 56.172 56.287 0.120 0.000 1.192 128 K CB -1.204 31.335 32.500 0.065 0.000 3.109 128 K HN 0.409 nan 8.250 nan 0.000 0.186 129 Y N 1.576 121.879 120.300 0.006 0.000 2.811 129 Y HA -0.034 4.516 4.550 0.001 0.000 0.334 129 Y C 1.272 177.172 175.900 -0.001 0.000 1.247 129 Y CA 0.568 58.670 58.100 0.004 0.000 1.526 129 Y CB 0.416 38.883 38.460 0.011 0.000 1.284 129 Y HN 0.312 nan 8.280 nan 0.000 0.586 130 R N 1.217 121.764 120.500 0.079 0.000 2.404 130 R HA 0.414 4.755 4.340 0.001 0.000 0.291 130 R C -0.706 175.635 176.300 0.069 0.000 1.025 130 R CA -0.179 55.950 56.100 0.048 0.000 0.991 130 R CB 0.740 31.039 30.300 -0.002 0.000 1.053 130 R HN 0.587 nan 8.270 nan 0.000 0.479 131 S N 3.553 119.280 115.700 0.045 0.000 2.437 131 S HA 0.451 4.921 4.470 0.001 0.000 0.305 131 S C -0.702 173.892 174.600 -0.009 0.000 1.109 131 S CA -0.557 57.660 58.200 0.028 0.000 1.099 131 S CB 0.630 63.842 63.200 0.019 0.000 1.004 131 S HN 0.365 nan 8.310 nan 0.000 0.475 132 I N 2.860 123.414 120.570 -0.027 0.000 2.359 132 I HA 0.287 4.458 4.170 0.001 0.000 0.294 132 I C 0.546 176.585 176.117 -0.131 0.000 0.987 132 I CA -0.103 61.161 61.300 -0.060 0.000 1.225 132 I CB 1.704 39.679 38.000 -0.042 0.000 1.366 132 I HN 0.411 nan 8.210 nan 0.000 0.466 133 T N 5.420 119.883 114.554 -0.153 0.000 2.856 133 T HA 0.518 4.868 4.350 0.001 0.000 0.292 133 T C -0.192 174.303 174.700 -0.341 0.000 0.980 133 T CA -0.478 61.480 62.100 -0.236 0.000 1.091 133 T CB 1.024 69.784 68.868 -0.180 0.000 0.936 133 T HN 0.248 nan 8.240 nan 0.000 0.503 134 V N 4.360 123.938 119.914 -0.560 0.000 2.409 134 V HA 0.481 4.601 4.120 0.001 0.000 0.291 134 V C 0.088 175.822 176.094 -0.601 0.000 1.020 134 V CA -0.959 60.917 62.300 -0.707 0.000 0.848 134 V CB 1.352 32.388 31.823 -1.312 0.000 0.990 134 V HN 0.724 nan 8.190 nan 0.000 0.430 135 R N 2.906 123.157 120.500 -0.413 0.000 2.288 135 R HA 0.613 4.954 4.340 0.001 0.000 0.326 135 R C -0.695 175.357 176.300 -0.413 0.000 0.959 135 R CA -0.387 55.477 56.100 -0.393 0.000 0.834 135 R CB 1.984 32.099 30.300 -0.307 0.000 1.157 135 R HN 0.627 nan 8.270 nan 0.000 0.470 136 V N 4.337 124.014 119.914 -0.396 0.000 2.539 136 V HA 0.597 4.717 4.120 0.001 0.000 0.292 136 V C -1.168 174.654 176.094 -0.453 0.000 1.045 136 V CA -0.418 61.697 62.300 -0.309 0.000 0.945 136 V CB 0.855 32.602 31.823 -0.127 0.000 0.993 136 V HN 0.519 nan 8.190 nan 0.000 0.464 137 F N 3.582 123.303 119.950 -0.381 0.000 2.495 137 F HA 0.618 5.145 4.527 0.001 0.000 0.327 137 F C 0.362 176.066 175.800 -0.160 0.000 1.103 137 F CA -0.594 57.255 58.000 -0.252 0.000 0.949 137 F CB 2.060 40.891 39.000 -0.281 0.000 1.142 137 F HN 0.493 nan 8.300 nan 0.000 0.457 138 E N 2.648 122.898 120.200 0.084 0.000 2.186 138 E HA 0.187 4.537 4.350 0.001 0.000 0.255 138 E C -1.033 175.638 176.600 0.119 0.000 0.881 138 E CA -0.383 56.071 56.400 0.089 0.000 0.752 138 E CB 0.991 30.747 29.700 0.093 0.000 1.176 138 E HN 0.614 nan 8.360 nan 0.000 0.421 139 D N 2.585 123.060 120.400 0.126 0.000 2.870 139 D HA -0.217 4.424 4.640 0.001 0.000 0.228 139 D C 0.852 177.218 176.300 0.110 0.000 1.147 139 D CA 1.461 55.525 54.000 0.106 0.000 0.757 139 D CB -1.001 39.851 40.800 0.087 0.000 1.091 139 D HN 0.999 nan 8.370 nan 0.000 0.429 140 G N -0.808 108.090 108.800 0.164 0.000 2.195 140 G HA2 -0.306 3.654 3.960 0.001 0.000 0.224 140 G HA3 -0.306 3.654 3.960 0.001 0.000 0.224 140 G C 0.163 175.224 174.900 0.268 0.000 0.990 140 G CA 0.395 45.605 45.100 0.183 0.000 0.639 140 G HN 0.386 nan 8.290 nan 0.000 0.514 141 K N 0.650 121.178 120.400 0.213 0.000 2.206 141 K HA 0.526 4.846 4.320 0.001 0.000 0.264 141 K C -0.154 176.439 176.600 -0.013 0.000 0.967 141 K CA -0.886 55.477 56.287 0.127 0.000 0.844 141 K CB 1.231 33.762 32.500 0.052 0.000 1.099 141 K HN 0.098 nan 8.250 nan 0.000 0.441 142 N N 3.972 122.556 118.700 -0.194 0.000 2.744 142 N HA 0.010 4.751 4.740 0.001 0.000 0.290 142 N C 0.166 175.483 175.510 -0.321 0.000 1.206 142 N CA 0.155 52.845 53.050 -0.600 0.000 1.119 142 N CB -0.083 37.991 38.487 -0.688 0.000 1.449 142 N HN 0.635 nan 8.380 nan 0.000 0.514 143 L N 1.136 122.220 121.223 -0.232 0.000 2.275 143 L HA -0.007 4.333 4.340 0.001 0.000 0.215 143 L C 0.674 177.471 176.870 -0.121 0.000 1.119 143 L CA 0.695 55.457 54.840 -0.131 0.000 0.790 143 L CB -0.524 41.494 42.059 -0.069 0.000 0.919 143 L HN 0.545 nan 8.230 nan 0.000 0.443 144 L N -5.688 115.436 121.223 -0.165 0.000 2.869 144 L HA 0.569 4.910 4.340 0.001 0.000 0.265 144 L C -1.221 175.581 176.870 -0.114 0.000 1.011 144 L CA -0.711 54.070 54.840 -0.098 0.000 0.913 144 L CB 1.924 43.971 42.059 -0.020 0.000 1.490 144 L HN -0.399 nan 8.230 nan 0.000 0.410 145 S N 0.673 116.341 115.700 -0.053 0.000 2.540 145 S HA 0.935 5.406 4.470 0.001 0.000 0.275 145 S C -1.267 173.345 174.600 0.020 0.000 1.123 145 S CA -0.496 57.646 58.200 -0.098 0.000 0.907 145 S CB 1.688 64.785 63.200 -0.171 0.000 1.081 145 S HN 0.824 nan 8.310 nan 0.000 0.476 146 F N -0.800 118.968 119.950 -0.303 0.000 2.662 146 F HA 0.822 5.350 4.527 0.001 0.000 0.312 146 F C -1.240 174.389 175.800 -0.284 0.000 1.113 146 F CA -1.143 56.640 58.000 -0.362 0.000 0.951 146 F CB 0.570 39.115 39.000 -0.758 0.000 1.344 146 F HN 0.272 nan 8.300 nan 0.000 0.462 147 D N 0.746 121.090 120.400 -0.094 0.000 2.198 147 D HA 0.657 5.297 4.640 0.001 0.000 0.247 147 D C -1.171 175.109 176.300 -0.034 0.000 1.010 147 D CA -0.315 53.612 54.000 -0.122 0.000 0.880 147 D CB 2.399 43.174 40.800 -0.042 0.000 1.209 147 D HN 0.532 nan 8.370 nan 0.000 0.451 148 V N 1.976 121.856 119.914 -0.056 0.000 2.656 148 V HA 0.364 4.484 4.120 0.001 0.000 0.307 148 V C -0.875 175.253 176.094 0.055 0.000 1.051 148 V CA -0.574 61.744 62.300 0.030 0.000 0.893 148 V CB 1.889 33.709 31.823 -0.004 0.000 0.999 148 V HN 0.423 nan 8.190 nan 0.000 0.426 149 Q N 1.913 121.785 119.800 0.120 0.000 2.309 149 Q HA 0.761 5.102 4.340 0.001 0.000 0.264 149 Q C -0.539 175.594 176.000 0.222 0.000 1.008 149 Q CA -0.240 55.682 55.803 0.199 0.000 0.853 149 Q CB 2.244 31.163 28.738 0.302 0.000 1.314 149 Q HN 0.737 nan 8.270 nan 0.000 0.448 150 T N 0.692 115.309 114.554 0.105 0.000 2.916 150 T HA 0.439 4.789 4.350 0.001 0.000 0.305 150 T C -0.969 173.502 174.700 -0.382 0.000 1.119 150 T CA -0.739 61.280 62.100 -0.134 0.000 1.008 150 T CB 0.586 69.381 68.868 -0.123 0.000 1.129 150 T HN 0.748 nan 8.240 nan 0.000 0.480 151 N N 2.349 120.634 118.700 -0.692 0.000 2.328 151 N HA 0.233 4.974 4.740 0.001 0.000 0.247 151 N C -0.520 174.796 175.510 -0.323 0.000 1.165 151 N CA -0.499 52.173 53.050 -0.631 0.000 0.873 151 N CB 0.111 38.027 38.487 -0.952 0.000 1.125 151 N HN 0.413 nan 8.380 nan 0.000 0.513 152 K N 0.352 120.612 120.400 -0.232 0.000 2.221 152 K HA 0.363 4.683 4.320 0.001 0.000 0.258 152 K C 0.580 177.118 176.600 -0.103 0.000 0.944 152 K CA -0.728 55.469 56.287 -0.149 0.000 0.823 152 K CB 2.291 34.717 32.500 -0.123 0.000 1.113 152 K HN -0.102 nan 8.250 nan 0.000 0.431 153 K N 1.272 121.625 120.400 -0.078 0.000 2.007 153 K HA -0.051 4.270 4.320 0.001 0.000 0.206 153 K C 0.137 176.717 176.600 -0.032 0.000 1.047 153 K CA 1.198 57.455 56.287 -0.049 0.000 0.937 153 K CB 0.053 32.528 32.500 -0.040 0.000 0.718 153 K HN 0.157 nan 8.250 nan 0.000 0.438 154 K N 1.226 121.610 120.400 -0.027 0.000 2.213 154 K HA 0.274 4.594 4.320 0.001 0.000 0.270 154 K C -1.265 175.323 176.600 -0.019 0.000 1.002 154 K CA -0.281 56.002 56.287 -0.008 0.000 0.868 154 K CB 1.950 34.457 32.500 0.011 0.000 1.093 154 K HN -0.151 nan 8.250 nan 0.000 0.454 155 V N 3.253 123.158 119.914 -0.015 0.000 2.709 155 V HA 0.486 4.606 4.120 0.001 0.000 0.308 155 V C -0.657 175.431 176.094 -0.010 0.000 1.062 155 V CA -0.625 61.656 62.300 -0.030 0.000 0.901 155 V CB 2.075 33.867 31.823 -0.052 0.000 1.003 155 V HN 0.966 nan 8.190 nan 0.000 0.425 156 T N 3.940 118.486 114.554 -0.013 0.000 2.926 156 T HA 0.410 4.760 4.350 0.001 0.000 0.307 156 T C 1.338 176.038 174.700 0.001 0.000 1.059 156 T CA 0.288 62.389 62.100 0.002 0.000 1.122 156 T CB 1.431 70.302 68.868 0.005 0.000 0.972 156 T HN 1.346 nan 8.240 nan 0.000 0.545 157 A N 1.369 124.183 122.820 -0.010 0.000 1.972 157 A HA -0.123 4.197 4.320 0.001 0.000 0.219 157 A C 2.418 180.075 177.584 0.122 0.000 1.169 157 A CA 1.786 53.753 52.037 -0.118 0.000 0.635 157 A CB -1.046 17.880 19.000 -0.123 0.000 0.810 157 A HN 1.008 nan 8.150 nan 0.000 0.446 158 Q N -0.382 119.436 119.800 0.030 0.000 2.112 158 Q HA -0.282 4.058 4.340 0.001 0.000 0.206 158 Q C 2.081 178.130 176.000 0.083 0.000 0.987 158 Q CA 2.144 57.808 55.803 -0.230 0.000 0.858 158 Q CB -0.179 28.224 28.738 -0.558 0.000 0.905 158 Q HN 0.834 nan 8.270 nan 0.000 0.420 159 E N -0.144 120.127 120.200 0.119 0.000 2.072 159 E HA -0.188 4.162 4.350 0.001 0.000 0.191 159 E C 2.058 178.757 176.600 0.166 0.000 0.985 159 E CA 1.083 57.541 56.400 0.096 0.000 0.801 159 E CB -0.113 29.411 29.700 -0.293 0.000 0.750 159 E HN 0.445 nan 8.360 nan 0.000 0.452 160 L N 0.822 122.171 121.223 0.209 0.000 2.093 160 L HA -0.153 4.188 4.340 0.001 0.000 0.208 160 L C 2.468 179.583 176.870 0.409 0.000 1.085 160 L CA 1.141 56.162 54.840 0.301 0.000 0.755 160 L CB -0.512 41.825 42.059 0.462 0.000 0.904 160 L HN 0.226 nan 8.230 nan 0.000 0.435 161 D N -0.198 120.552 120.400 0.584 0.000 2.084 161 D HA -0.268 4.372 4.640 0.001 0.000 0.194 161 D C 2.078 178.679 176.300 0.500 0.000 0.990 161 D CA 1.382 55.748 54.000 0.609 0.000 0.826 161 D CB -0.143 41.157 40.800 0.834 0.000 0.971 161 D HN 0.311 nan 8.370 nan 0.000 0.453 162 Y N 0.480 121.071 120.300 0.485 0.000 2.128 162 Y HA -0.198 4.352 4.550 0.001 0.000 0.284 162 Y C 2.042 178.213 175.900 0.451 0.000 1.154 162 Y CA 1.270 59.715 58.100 0.574 0.000 1.149 162 Y CB -0.478 38.272 38.460 0.484 0.000 0.976 162 Y HN -0.028 nan 8.280 nan 0.000 0.505 163 L N 0.181 121.620 121.223 0.361 0.000 1.989 163 L HA -0.247 4.093 4.340 0.001 0.000 0.211 163 L C 2.536 179.540 176.870 0.223 0.000 1.071 163 L CA 2.512 57.493 54.840 0.236 0.000 0.749 163 L CB -1.605 40.593 42.059 0.232 0.000 0.890 163 L HN 0.294 nan 8.230 nan 0.000 0.431 164 T N -0.765 113.922 114.554 0.221 0.000 2.674 164 T HA -0.186 4.164 4.350 0.001 0.000 0.265 164 T C 1.987 176.820 174.700 0.222 0.000 1.039 164 T CA 1.333 63.582 62.100 0.248 0.000 1.150 164 T CB -0.115 68.805 68.868 0.086 0.000 0.864 164 T HN 0.295 nan 8.240 nan 0.000 0.427 165 R N -0.135 120.424 120.500 0.098 0.000 2.148 165 R HA -0.084 4.256 4.340 0.001 0.000 0.227 165 R C 2.341 178.651 176.300 0.015 0.000 1.103 165 R CA 1.300 57.388 56.100 -0.021 0.000 0.983 165 R CB -0.425 29.735 30.300 -0.233 0.000 0.874 165 R HN 0.542 nan 8.270 nan 0.000 0.451 166 H N 0.003 119.024 119.070 -0.081 0.000 2.353 166 H HA -0.189 4.368 4.556 0.001 0.000 0.300 166 H C 1.853 177.160 175.328 -0.036 0.000 1.090 166 H CA 1.707 57.683 56.048 -0.119 0.000 1.327 166 H CB -0.245 29.310 29.762 -0.345 0.000 1.383 166 H HN 0.220 nan 8.280 nan 0.000 0.508 167 Y N 0.490 120.704 120.300 -0.143 0.000 2.200 167 Y HA -0.138 4.412 4.550 0.001 0.000 0.290 167 Y C 2.141 177.812 175.900 -0.382 0.000 1.137 167 Y CA 1.646 59.567 58.100 -0.299 0.000 1.163 167 Y CB -0.327 37.908 38.460 -0.376 0.000 0.988 167 Y HN 0.221 nan 8.280 nan 0.000 0.518 168 L N -0.367 120.816 121.223 -0.066 0.000 2.131 168 L HA -0.179 4.161 4.340 0.001 0.000 0.210 168 L C 2.535 179.280 176.870 -0.209 0.000 1.092 168 L CA 1.240 55.995 54.840 -0.141 0.000 0.759 168 L CB -0.841 41.145 42.059 -0.122 0.000 0.903 168 L HN 0.339 nan 8.230 nan 0.000 0.435 169 V N -3.183 116.606 119.914 -0.208 0.000 2.453 169 V HA -0.145 3.976 4.120 0.001 0.000 0.247 169 V C 2.520 178.495 176.094 -0.198 0.000 1.048 169 V CA 1.179 63.386 62.300 -0.155 0.000 1.049 169 V CB -0.498 31.308 31.823 -0.028 0.000 0.672 169 V HN 0.259 nan 8.190 nan 0.000 0.457 170 K N 1.429 121.627 120.400 -0.336 0.000 2.062 170 K HA 0.024 4.344 4.320 0.001 0.000 0.205 170 K C 1.911 178.306 176.600 -0.342 0.000 1.051 170 K CA 1.678 57.755 56.287 -0.350 0.000 0.941 170 K CB -0.709 31.511 32.500 -0.467 0.000 0.719 170 K HN 0.617 nan 8.250 nan 0.000 0.440 171 N N 0.082 118.506 118.700 -0.460 0.000 2.322 171 N HA 0.001 4.741 4.740 0.001 0.000 0.181 171 N C 0.826 176.217 175.510 -0.198 0.000 1.088 171 N CA 0.295 53.120 53.050 -0.376 0.000 0.885 171 N CB 0.556 38.691 38.487 -0.586 0.000 1.013 171 N HN 0.002 nan 8.380 nan 0.000 0.472 172 K N 0.902 121.213 120.400 -0.149 0.000 2.438 172 K HA 0.197 4.517 4.320 0.001 0.000 0.206 172 K C -0.114 176.501 176.600 0.024 0.000 1.081 172 K CA -0.091 56.181 56.287 -0.024 0.000 1.053 172 K CB 0.924 33.433 32.500 0.015 0.000 0.908 172 K HN 0.001 nan 8.250 nan 0.000 0.556 173 K N 0.910 121.285 120.400 -0.040 0.000 3.071 173 K HA -0.200 4.121 4.320 0.001 0.000 0.265 173 K C 0.958 177.567 176.600 0.016 0.000 1.060 173 K CA 0.393 56.672 56.287 -0.014 0.000 0.767 173 K CB -1.678 30.812 32.500 -0.017 0.000 1.241 173 K HN 0.015 nan 8.250 nan 0.000 0.486 174 L N 0.001 121.195 121.223 -0.048 0.000 2.034 174 L HA -0.179 4.162 4.340 0.001 0.000 0.217 174 L C 0.385 177.117 176.870 -0.230 0.000 1.077 174 L CA 1.949 56.678 54.840 -0.186 0.000 0.769 174 L CB -0.118 41.616 42.059 -0.543 0.000 0.890 174 L HN 0.279 nan 8.230 nan 0.000 0.435 175 Y N -0.647 119.690 120.300 0.061 0.000 2.425 175 Y HA 0.637 5.188 4.550 0.001 0.000 0.344 175 Y C 0.174 176.107 175.900 0.056 0.000 0.969 175 Y CA -1.450 56.675 58.100 0.042 0.000 1.052 175 Y CB 1.312 39.783 38.460 0.019 0.000 1.215 175 Y HN 0.084 nan 8.280 nan 0.000 0.451 176 E N 1.156 121.489 120.200 0.223 0.000 2.404 176 E HA 0.258 4.608 4.350 0.001 0.000 0.264 176 E C 0.036 176.766 176.600 0.215 0.000 0.946 176 E CA -0.914 55.600 56.400 0.189 0.000 0.806 176 E CB 1.761 31.547 29.700 0.142 0.000 1.334 176 E HN 0.505 nan 8.360 nan 0.000 0.429 177 F N 2.748 122.746 119.950 0.080 0.000 2.027 177 F HA -0.288 4.240 4.527 0.001 0.000 0.297 177 F C 1.610 177.459 175.800 0.081 0.000 1.129 177 F CA 2.650 60.696 58.000 0.076 0.000 1.195 177 F CB -0.020 39.015 39.000 0.059 0.000 0.960 177 F HN 0.486 nan 8.300 nan 0.000 0.485 178 N N -0.351 118.432 118.700 0.139 0.000 2.205 178 N HA 0.123 4.863 4.740 0.001 0.000 0.201 178 N C -0.590 174.959 175.510 0.066 0.000 1.128 178 N CA 0.378 53.433 53.050 0.008 0.000 0.867 178 N CB -0.539 38.023 38.487 0.125 0.000 0.996 178 N HN 0.697 nan 8.380 nan 0.000 0.503 179 N N -1.936 116.827 118.700 0.105 0.000 3.387 179 N HA 0.333 5.073 4.740 0.001 0.000 0.294 179 N C -2.017 173.568 175.510 0.125 0.000 1.519 179 N CA -0.831 52.286 53.050 0.112 0.000 0.875 179 N CB 1.198 39.734 38.487 0.082 0.000 1.657 179 N HN -0.095 nan 8.380 nan 0.000 0.527 180 S N -0.778 114.986 115.700 0.107 0.000 2.540 180 S HA 0.540 5.011 4.470 0.001 0.000 0.275 180 S C -2.354 172.240 174.600 -0.009 0.000 1.123 180 S CA -1.439 56.820 58.200 0.098 0.000 0.907 180 S CB 1.892 65.206 63.200 0.189 0.000 1.081 180 S HN 0.551 nan 8.310 nan 0.000 0.476 181 P HA 0.069 nan 4.420 nan 0.000 0.233 181 P C -0.452 176.555 177.300 -0.488 0.000 1.167 181 P CA 0.520 63.407 63.100 -0.356 0.000 0.770 181 P CB -0.143 31.238 31.700 -0.532 0.000 0.837 182 Y N 0.128 120.437 120.300 0.015 0.000 2.334 182 Y HA 0.231 4.781 4.550 0.001 0.000 0.328 182 Y C 1.904 177.833 175.900 0.048 0.000 1.130 182 Y CA -0.590 57.522 58.100 0.021 0.000 1.163 182 Y CB 0.987 39.447 38.460 -0.001 0.000 1.207 182 Y HN -0.215 nan 8.280 nan 0.000 0.471 183 E N 1.217 121.535 120.200 0.197 0.000 2.030 183 E HA -0.016 4.335 4.350 0.001 0.000 0.189 183 E C 0.348 177.050 176.600 0.171 0.000 0.974 183 E CA 1.341 57.831 56.400 0.149 0.000 0.807 183 E CB 0.107 29.875 29.700 0.113 0.000 0.771 183 E HN 0.716 nan 8.360 nan 0.000 0.451 184 T N -3.183 111.475 114.554 0.173 0.000 2.858 184 T HA 0.818 5.168 4.350 0.001 0.000 0.285 184 T C 0.067 174.857 174.700 0.151 0.000 1.052 184 T CA -0.555 61.642 62.100 0.163 0.000 1.009 184 T CB 1.810 70.758 68.868 0.133 0.000 1.241 184 T HN 0.320 nan 8.240 nan 0.000 0.542 185 G N 0.164 109.065 108.800 0.169 0.000 2.473 185 G HA2 0.547 4.507 3.960 0.001 0.000 0.298 185 G HA3 0.547 4.507 3.960 0.001 0.000 0.298 185 G C -1.936 173.114 174.900 0.251 0.000 1.575 185 G CA -0.764 44.403 45.100 0.113 0.000 0.846 185 G HN 1.442 nan 8.290 nan 0.000 0.585 186 Y N -0.440 119.893 120.300 0.054 0.000 2.552 186 Y HA 0.792 5.342 4.550 0.001 0.000 0.337 186 Y C -1.333 174.633 175.900 0.110 0.000 1.094 186 Y CA -1.777 56.397 58.100 0.124 0.000 1.028 186 Y CB 1.549 40.054 38.460 0.075 0.000 1.321 186 Y HN 0.702 nan 8.280 nan 0.000 0.456 187 I N 3.703 124.444 120.570 0.284 0.000 2.339 187 I HA 0.451 4.622 4.170 0.001 0.000 0.290 187 I C -0.937 175.218 176.117 0.064 0.000 0.994 187 I CA -0.715 60.602 61.300 0.027 0.000 1.191 187 I CB 0.821 38.821 38.000 0.001 0.000 1.343 187 I HN 0.787 nan 8.210 nan 0.000 0.458 188 K N 7.432 127.777 120.400 -0.092 0.000 2.265 188 K HA 0.439 4.760 4.320 0.001 0.000 0.267 188 K C -1.666 174.734 176.600 -0.333 0.000 0.994 188 K CA -0.463 55.813 56.287 -0.018 0.000 0.860 188 K CB 0.848 33.453 32.500 0.175 0.000 1.099 188 K HN 0.425 nan 8.250 nan 0.000 0.448 189 F N 4.569 124.280 119.950 -0.399 0.000 2.422 189 F HA 0.507 5.035 4.527 0.001 0.000 0.333 189 F C 0.088 175.667 175.800 -0.368 0.000 1.095 189 F CA -0.716 56.990 58.000 -0.491 0.000 1.038 189 F CB 1.223 39.651 39.000 -0.954 0.000 1.156 189 F HN 0.266 nan 8.300 nan 0.000 0.483 190 I N 1.989 122.552 120.570 -0.012 0.000 2.534 190 I HA 0.247 4.418 4.170 0.001 0.000 0.288 190 I C 0.120 176.268 176.117 0.052 0.000 1.077 190 I CA -0.149 61.163 61.300 0.020 0.000 1.051 190 I CB 2.220 40.229 38.000 0.015 0.000 1.234 190 I HN 0.700 nan 8.210 nan 0.000 0.425 191 E N 3.234 123.482 120.200 0.081 0.000 2.192 191 E HA 0.229 4.580 4.350 0.001 0.000 0.196 191 E C 0.538 177.173 176.600 0.060 0.000 0.922 191 E CA 0.354 56.802 56.400 0.080 0.000 0.924 191 E CB 0.707 30.474 29.700 0.112 0.000 0.911 191 E HN 0.662 nan 8.360 nan 0.000 0.478 192 N N -1.208 117.531 118.700 0.066 0.000 2.476 192 N HA -0.061 4.679 4.740 0.001 0.000 0.162 192 N C 0.694 176.236 175.510 0.052 0.000 1.860 192 N CA -0.243 52.837 53.050 0.049 0.000 1.352 192 N CB 0.059 38.571 38.487 0.042 0.000 1.398 192 N HN -0.118 nan 8.380 nan 0.000 0.580 193 E N 1.452 121.681 120.200 0.048 0.000 2.268 193 E HA -0.043 4.308 4.350 0.001 0.000 0.195 193 E C -0.553 176.087 176.600 0.068 0.000 0.995 193 E CA 0.761 57.190 56.400 0.047 0.000 0.836 193 E CB -0.293 29.430 29.700 0.037 0.000 0.763 193 E HN 0.299 nan 8.360 nan 0.000 0.491 194 N N 0.864 119.615 118.700 0.084 0.000 2.420 194 N HA 0.062 4.802 4.740 0.001 0.000 0.262 194 N C -0.951 174.662 175.510 0.172 0.000 1.144 194 N CA -0.022 53.106 53.050 0.131 0.000 0.952 194 N CB 1.234 39.803 38.487 0.136 0.000 1.081 194 N HN 0.015 nan 8.380 nan 0.000 0.480 195 S N 1.353 117.175 115.700 0.203 0.000 2.546 195 S HA 0.833 5.303 4.470 0.001 0.000 0.274 195 S C -1.079 173.702 174.600 0.302 0.000 1.121 195 S CA -1.009 57.299 58.200 0.180 0.000 0.887 195 S CB 0.980 64.259 63.200 0.132 0.000 1.094 195 S HN 0.458 nan 8.310 nan 0.000 0.474 196 F N -0.824 119.200 119.950 0.123 0.000 2.678 196 F HA 0.894 5.421 4.527 0.001 0.000 0.308 196 F C -1.410 174.457 175.800 0.112 0.000 1.118 196 F CA -1.250 56.756 58.000 0.010 0.000 0.959 196 F CB 0.746 39.670 39.000 -0.128 0.000 1.305 196 F HN 0.890 nan 8.300 nan 0.000 0.443 197 W N 0.946 122.293 121.300 0.077 0.000 2.975 197 W HA 0.772 5.432 4.660 0.001 0.000 0.342 197 W C -2.611 173.930 176.519 0.038 0.000 1.168 197 W CA -1.416 55.943 57.345 0.023 0.000 1.141 197 W CB 0.938 30.476 29.460 0.129 0.000 1.445 197 W HN 0.624 nan 8.180 nan 0.000 0.560 198 Y N 0.962 121.615 120.300 0.587 0.000 2.462 198 Y HA 0.219 4.770 4.550 0.001 0.000 0.346 198 Y C -0.018 176.215 175.900 0.555 0.000 0.976 198 Y CA -1.561 56.771 58.100 0.387 0.000 1.044 198 Y CB 1.333 40.009 38.460 0.359 0.000 1.230 198 Y HN 0.272 nan 8.280 nan 0.000 0.455 199 D N 2.437 123.202 120.400 0.609 0.000 2.317 199 D HA 0.178 4.819 4.640 0.001 0.000 0.252 199 D C 0.314 176.910 176.300 0.493 0.000 1.174 199 D CA 0.035 54.340 54.000 0.508 0.000 0.866 199 D CB 1.079 42.059 40.800 0.300 0.000 1.127 199 D HN 0.633 nan 8.370 nan 0.000 0.467 200 M N 2.450 122.305 119.600 0.424 0.000 2.556 200 M HA 0.077 4.557 4.480 0.001 0.000 0.245 200 M C 0.319 176.810 176.300 0.318 0.000 1.128 200 M CA 0.406 55.933 55.300 0.378 0.000 1.069 200 M CB 0.252 33.000 32.600 0.246 0.000 1.469 200 M HN 0.210 nan 8.290 nan 0.000 0.494 201 M N 1.536 121.316 119.600 0.299 0.000 2.423 201 M HA 0.434 4.915 4.480 0.001 0.000 0.335 201 M C -2.338 174.076 176.300 0.189 0.000 1.177 201 M CA -2.709 52.708 55.300 0.195 0.000 1.038 201 M CB 0.755 33.488 32.600 0.222 0.000 1.641 201 M HN -0.215 nan 8.290 nan 0.000 0.455 202 P HA 0.258 nan 4.420 nan 0.000 0.274 202 P C -0.825 176.357 177.300 -0.196 0.000 1.231 202 P CA -0.372 62.566 63.100 -0.270 0.000 0.790 202 P CB 0.493 31.561 31.700 -1.054 0.000 0.951 203 A N 4.093 126.751 122.820 -0.269 0.000 2.448 203 A HA 0.344 4.664 4.320 0.001 0.000 0.239 203 A C -2.005 175.528 177.584 -0.086 0.000 1.080 203 A CA -0.924 50.777 52.037 -0.559 0.000 0.779 203 A CB -1.684 17.142 19.000 -0.290 0.000 1.026 203 A HN 0.433 nan 8.150 nan 0.000 0.499 204 P HA 0.459 nan 4.420 nan 0.000 0.269 204 P C 0.471 177.852 177.300 0.135 0.000 1.215 204 P CA 1.276 64.435 63.100 0.099 0.000 0.780 204 P CB 0.668 32.404 31.700 0.060 0.000 0.898 205 G N 1.724 110.595 108.800 0.119 0.000 2.354 205 G HA2 0.023 3.983 3.960 0.001 0.000 0.582 205 G HA3 0.023 3.983 3.960 0.001 0.000 0.582 205 G C -0.216 174.647 174.900 -0.062 0.000 1.316 205 G CA 0.031 45.166 45.100 0.057 0.000 0.995 205 G HN 0.496 nan 8.290 nan 0.000 0.573 206 D N -0.654 119.704 120.400 -0.071 0.000 2.346 206 D HA 0.156 4.797 4.640 0.001 0.000 0.206 206 D C 0.683 176.915 176.300 -0.115 0.000 1.001 206 D CA 0.834 54.733 54.000 -0.168 0.000 0.871 206 D CB 0.439 41.178 40.800 -0.101 0.000 0.943 206 D HN 0.311 nan 8.370 nan 0.000 0.518 207 K N -0.272 120.173 120.400 0.074 0.000 2.435 207 K HA 0.381 4.701 4.320 0.001 0.000 0.251 207 K C -1.729 175.125 176.600 0.424 0.000 0.954 207 K CA -0.942 55.469 56.287 0.206 0.000 0.820 207 K CB 2.197 34.769 32.500 0.118 0.000 1.292 207 K HN 0.009 nan 8.250 nan 0.000 0.436 208 F N 2.128 122.243 119.950 0.274 0.000 2.444 208 F HA 0.294 4.821 4.527 0.001 0.000 0.342 208 F C -0.309 175.545 175.800 0.090 0.000 1.121 208 F CA -1.227 56.868 58.000 0.160 0.000 0.997 208 F CB 1.166 40.209 39.000 0.072 0.000 1.130 208 F HN 0.302 nan 8.300 nan 0.000 0.454 209 D N 5.428 125.517 120.400 -0.517 0.000 2.428 209 D HA 0.159 4.799 4.640 0.001 0.000 0.221 209 D C 0.781 176.582 176.300 -0.832 0.000 1.123 209 D CA 0.175 53.901 54.000 -0.457 0.000 0.869 209 D CB 1.157 41.820 40.800 -0.228 0.000 1.032 209 D HN 0.770 nan 8.370 nan 0.000 0.506 210 Q N 1.363 120.723 119.800 -0.734 0.000 2.061 210 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 210 Q C 1.750 177.462 176.000 -0.481 0.000 0.984 210 Q CA 1.358 56.812 55.803 -0.582 0.000 0.846 210 Q CB -0.027 28.575 28.738 -0.226 0.000 0.902 210 Q HN 0.415 nan 8.270 nan 0.000 0.421 211 S N 0.312 115.673 115.700 -0.565 0.000 2.359 211 S HA -0.190 4.281 4.470 0.001 0.000 0.224 211 S C 1.845 176.244 174.600 -0.334 0.000 1.035 211 S CA 1.468 59.279 58.200 -0.650 0.000 1.018 211 S CB 0.019 62.953 63.200 -0.443 0.000 0.876 211 S HN 0.079 nan 8.310 nan 0.000 0.448 212 K N -0.063 120.171 120.400 -0.278 0.000 2.148 212 K HA 0.040 4.361 4.320 0.001 0.000 0.204 212 K C 1.777 178.202 176.600 -0.292 0.000 1.050 212 K CA 1.234 57.377 56.287 -0.240 0.000 0.942 212 K CB -0.715 31.688 32.500 -0.162 0.000 0.724 212 K HN 0.610 nan 8.250 nan 0.000 0.446 213 Y N -0.158 119.915 120.300 -0.378 0.000 2.184 213 Y HA -0.114 4.437 4.550 0.001 0.000 0.290 213 Y C 1.351 177.057 175.900 -0.323 0.000 1.129 213 Y CA 1.126 59.067 58.100 -0.266 0.000 1.144 213 Y CB -0.010 38.360 38.460 -0.150 0.000 0.995 213 Y HN -0.090 nan 8.280 nan 0.000 0.513 214 L N 0.397 121.451 121.223 -0.281 0.000 2.456 214 L HA -0.167 4.174 4.340 0.001 0.000 0.224 214 L C 2.278 178.690 176.870 -0.763 0.000 1.148 214 L CA 1.286 55.950 54.840 -0.293 0.000 0.825 214 L CB -1.323 40.807 42.059 0.118 0.000 0.937 214 L HN 0.445 nan 8.230 nan 0.000 0.450 215 M N -0.533 118.459 119.600 -1.014 0.000 2.279 215 M HA -0.246 4.234 4.480 0.001 0.000 0.264 215 M C 2.160 178.011 176.300 -0.747 0.000 1.062 215 M CA 1.305 55.847 55.300 -1.263 0.000 1.099 215 M CB -0.015 32.113 32.600 -0.787 0.000 1.394 215 M HN 0.362 nan 8.290 nan 0.000 0.426 216 M N -1.655 117.519 119.600 -0.709 0.000 2.435 216 M HA -0.188 4.292 4.480 0.001 0.000 0.262 216 M C 0.617 176.658 176.300 -0.431 0.000 1.065 216 M CA 1.613 56.562 55.300 -0.585 0.000 1.076 216 M CB -0.982 31.165 32.600 -0.756 0.000 1.403 216 M HN 0.117 nan 8.290 nan 0.000 0.454 217 Y N 1.828 121.938 120.300 -0.316 0.000 2.490 217 Y HA 0.059 4.610 4.550 0.001 0.000 0.281 217 Y C 2.008 177.888 175.900 -0.034 0.000 1.174 217 Y CA 0.233 58.250 58.100 -0.138 0.000 1.295 217 Y CB -1.175 37.254 38.460 -0.053 0.000 1.062 217 Y HN 0.551 nan 8.280 nan 0.000 0.522 218 N N 0.460 119.199 118.700 0.064 0.000 2.443 218 N HA -0.181 4.559 4.740 0.001 0.000 0.184 218 N C 0.757 176.378 175.510 0.184 0.000 1.037 218 N CA 1.517 54.667 53.050 0.168 0.000 0.896 218 N CB -0.649 37.955 38.487 0.194 0.000 0.959 218 N HN 0.418 nan 8.380 nan 0.000 0.442 219 D N -1.088 119.381 120.400 0.115 0.000 2.363 219 D HA -0.099 4.541 4.640 0.001 0.000 0.226 219 D C 0.119 176.508 176.300 0.148 0.000 1.020 219 D CA -0.047 54.018 54.000 0.108 0.000 0.892 219 D CB -0.907 39.907 40.800 0.022 0.000 0.900 219 D HN 0.213 nan 8.370 nan 0.000 0.531 220 N N -0.167 118.646 118.700 0.189 0.000 2.721 220 N HA -0.260 4.480 4.740 0.001 0.000 0.249 220 N C -0.722 174.852 175.510 0.108 0.000 1.072 220 N CA 0.797 53.960 53.050 0.187 0.000 0.710 220 N CB -1.280 37.399 38.487 0.319 0.000 0.993 220 N HN 0.430 nan 8.380 nan 0.000 0.547 221 K N 0.348 120.782 120.400 0.057 0.000 2.472 221 K HA 0.103 4.423 4.320 0.001 0.000 0.280 221 K C 0.283 176.877 176.600 -0.009 0.000 1.028 221 K CA 0.640 56.907 56.287 -0.034 0.000 1.045 221 K CB 0.348 32.754 32.500 -0.158 0.000 0.902 221 K HN 0.272 nan 8.250 nan 0.000 0.478 222 M N 3.156 122.749 119.600 -0.012 0.000 2.705 222 M HA 0.520 5.000 4.480 0.001 0.000 0.311 222 M C -1.118 175.196 176.300 0.024 0.000 1.214 222 M CA -1.125 54.184 55.300 0.014 0.000 0.920 222 M CB 2.166 34.786 32.600 0.033 0.000 1.687 222 M HN 0.369 nan 8.290 nan 0.000 0.481 223 V N -0.139 119.797 119.914 0.037 0.000 3.147 223 V HA 0.335 4.455 4.120 0.001 0.000 0.306 223 V C -1.610 174.509 176.094 0.043 0.000 1.209 223 V CA -0.786 61.553 62.300 0.065 0.000 1.023 223 V CB 2.615 34.491 31.823 0.087 0.000 1.059 223 V HN 0.770 nan 8.190 nan 0.000 0.435 224 D N 1.290 121.717 120.400 0.046 0.000 2.274 224 D HA 0.228 4.868 4.640 0.001 0.000 0.239 224 D C 1.228 177.544 176.300 0.026 0.000 1.104 224 D CA 0.430 54.447 54.000 0.027 0.000 0.840 224 D CB 1.973 42.789 40.800 0.027 0.000 1.100 224 D HN 0.619 nan 8.370 nan 0.000 0.477 225 S N 3.534 119.239 115.700 0.009 0.000 2.440 225 S HA -0.254 4.217 4.470 0.001 0.000 0.238 225 S C 1.537 176.140 174.600 0.006 0.000 1.010 225 S CA 1.092 59.295 58.200 0.005 0.000 0.972 225 S CB -0.254 62.935 63.200 -0.018 0.000 0.774 225 S HN 0.678 nan 8.310 nan 0.000 0.501 226 K N 0.752 121.155 120.400 0.005 0.000 2.305 226 K HA 0.100 4.420 4.320 0.001 0.000 0.199 226 K C 0.957 177.562 176.600 0.010 0.000 1.047 226 K CA 1.176 57.465 56.287 0.004 0.000 0.976 226 K CB -0.030 32.470 32.500 0.001 0.000 0.765 226 K HN 0.249 nan 8.250 nan 0.000 0.474 227 D N 1.539 121.950 120.400 0.019 0.000 2.379 227 D HA 0.042 4.683 4.640 0.001 0.000 0.208 227 D C 0.216 176.535 176.300 0.031 0.000 1.065 227 D CA 0.160 54.174 54.000 0.024 0.000 0.848 227 D CB 0.830 41.649 40.800 0.031 0.000 0.949 227 D HN 0.082 nan 8.370 nan 0.000 0.509 228 V N 0.223 120.160 119.914 0.038 0.000 2.732 228 V HA 0.376 4.496 4.120 0.001 0.000 0.297 228 V C 0.319 176.420 176.094 0.012 0.000 1.060 228 V CA -0.368 61.962 62.300 0.050 0.000 1.038 228 V CB 1.657 33.540 31.823 0.099 0.000 1.003 228 V HN -0.170 nan 8.190 nan 0.000 0.481 229 K N 2.924 123.322 120.400 -0.003 0.000 2.498 229 K HA 0.674 4.994 4.320 0.001 0.000 0.254 229 K C -1.558 174.976 176.600 -0.111 0.000 0.933 229 K CA -0.601 55.650 56.287 -0.060 0.000 0.806 229 K CB 2.684 35.156 32.500 -0.045 0.000 1.301 229 K HN 0.686 nan 8.250 nan 0.000 0.432 230 I N 1.896 122.345 120.570 -0.203 0.000 2.509 230 I HA 0.329 4.499 4.170 0.001 0.000 0.293 230 I C -0.462 175.472 176.117 -0.305 0.000 1.020 230 I CA -0.637 60.461 61.300 -0.337 0.000 1.088 230 I CB 2.085 39.820 38.000 -0.441 0.000 1.267 230 I HN 0.368 nan 8.210 nan 0.000 0.430 231 E N 4.962 124.988 120.200 -0.291 0.000 2.234 231 E HA 0.574 4.925 4.350 0.001 0.000 0.266 231 E C -1.391 174.960 176.600 -0.415 0.000 0.877 231 E CA -0.762 55.466 56.400 -0.287 0.000 0.758 231 E CB 3.167 32.753 29.700 -0.189 0.000 1.170 231 E HN 0.219 nan 8.360 nan 0.000 0.415 232 V N 3.236 122.881 119.914 -0.448 0.000 2.483 232 V HA 0.343 4.463 4.120 0.001 0.000 0.295 232 V C -1.178 174.558 176.094 -0.597 0.000 1.035 232 V CA -0.684 61.362 62.300 -0.424 0.000 0.896 232 V CB 0.783 32.444 31.823 -0.271 0.000 0.986 232 V HN 0.606 nan 8.190 nan 0.000 0.447 233 Y N 4.934 124.936 120.300 -0.496 0.000 2.338 233 Y HA 0.655 5.205 4.550 0.001 0.000 0.328 233 Y C -0.189 175.511 175.900 -0.333 0.000 0.965 233 Y CA -0.447 57.381 58.100 -0.453 0.000 1.208 233 Y CB 1.458 39.435 38.460 -0.805 0.000 1.132 233 Y HN 0.418 nan 8.280 nan 0.000 0.469 234 L N 2.649 123.798 121.223 -0.122 0.000 2.334 234 L HA 0.751 5.091 4.340 0.001 0.000 0.273 234 L C -0.068 176.824 176.870 0.038 0.000 1.013 234 L CA -0.632 54.111 54.840 -0.161 0.000 0.816 234 L CB 2.246 43.939 42.059 -0.610 0.000 1.278 234 L HN 0.460 nan 8.230 nan 0.000 0.431 235 T N 0.076 114.718 114.554 0.148 0.000 2.861 235 T HA 0.410 4.760 4.350 0.001 0.000 0.287 235 T C -0.359 174.500 174.700 0.266 0.000 1.003 235 T CA -0.588 61.619 62.100 0.178 0.000 0.977 235 T CB 1.573 70.515 68.868 0.123 0.000 0.996 235 T HN 0.682 nan 8.240 nan 0.000 0.448 236 T N 1.756 116.425 114.554 0.192 0.000 2.869 236 T HA 0.432 4.782 4.350 0.001 0.000 0.295 236 T C 0.109 174.841 174.700 0.054 0.000 0.987 236 T CA -0.900 61.261 62.100 0.101 0.000 1.109 236 T CB 0.463 69.355 68.868 0.041 0.000 0.932 236 T HN 0.353 nan 8.240 nan 0.000 0.518 237 K N 2.281 122.689 120.400 0.013 0.000 2.401 237 K HA 0.067 4.388 4.320 0.001 0.000 0.278 237 K C 0.284 176.889 176.600 0.008 0.000 1.018 237 K CA -0.373 55.925 56.287 0.020 0.000 0.981 237 K CB 0.430 32.934 32.500 0.007 0.000 0.933 237 K HN 0.546 nan 8.250 nan 0.000 0.477 238 K N 3.699 124.111 120.400 0.020 0.000 2.272 238 K HA -0.169 4.152 4.320 0.001 0.000 0.259 238 K C 0.389 176.990 176.600 0.003 0.000 1.280 238 K CA 0.714 57.009 56.287 0.014 0.000 1.275 238 K CB -0.297 32.214 32.500 0.018 0.000 0.800 238 K HN 0.408 nan 8.250 nan 0.000 0.484 239 K N 0.000 120.398 120.400 -0.004 0.000 2.780 239 K HA 0.000 4.320 4.320 0.001 0.000 0.191 239 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 239 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 239 K HN 0.000 nan 8.250 nan 0.000 0.543