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 1jwm_1_D DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKXX DATA SEQUENCE XXXXXGGKTc MYGGITKHEG NHFDNGNLQN VLVRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG 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 0.000 176.612 176.600 0.020 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.707 29.700 0.011 0.000 0.812 2 S N -0.253 115.470 115.700 0.038 0.000 2.693 2 S HA 0.584 5.054 4.470 0.001 0.000 0.276 2 S C 0.458 175.102 174.600 0.074 0.000 1.192 2 S CA -0.222 58.017 58.200 0.065 0.000 0.994 2 S CB 1.284 64.540 63.200 0.093 0.000 1.012 2 S HN 0.921 nan 8.310 nan 0.000 0.550 3 Q N 0.801 120.668 119.800 0.111 0.000 2.304 3 Q HA 0.287 4.627 4.340 0.001 0.000 0.260 3 Q C -2.525 173.591 176.000 0.192 0.000 0.965 3 Q CA -1.792 54.089 55.803 0.130 0.000 0.898 3 Q CB 0.088 28.891 28.738 0.108 0.000 1.196 3 Q HN 0.374 nan 8.270 nan 0.000 0.402 4 P HA 0.031 nan 4.420 nan 0.000 0.267 4 P C -1.195 176.177 177.300 0.120 0.000 1.209 4 P CA -0.108 63.059 63.100 0.111 0.000 0.763 4 P CB 0.537 32.280 31.700 0.071 0.000 0.816 5 D N 4.445 124.781 120.400 -0.106 0.000 2.419 5 D HA 0.033 4.674 4.640 0.001 0.000 0.236 5 D C -1.755 174.178 176.300 -0.612 0.000 1.165 5 D CA -0.583 53.113 54.000 -0.507 0.000 0.882 5 D CB -0.429 40.100 40.800 -0.452 0.000 1.201 5 D HN 0.314 nan 8.370 nan 0.000 0.443 6 P HA 0.153 nan 4.420 nan 0.000 0.276 6 P C -0.585 176.428 177.300 -0.479 0.000 1.244 6 P CA -0.490 62.079 63.100 -0.885 0.000 0.801 6 P CB 0.820 31.588 31.700 -1.553 0.000 1.006 7 M N 1.591 121.034 119.600 -0.261 0.000 2.644 7 M HA 0.291 4.771 4.480 0.001 0.000 0.316 7 M C -1.640 174.602 176.300 -0.097 0.000 1.200 7 M CA -2.758 52.458 55.300 -0.141 0.000 0.944 7 M CB 0.812 33.367 32.600 -0.075 0.000 1.691 7 M HN 0.098 nan 8.290 nan 0.000 0.471 8 P HA -0.179 nan 4.420 nan 0.000 0.217 8 P C 0.194 177.509 177.300 0.024 0.000 1.151 8 P CA 1.597 64.698 63.100 0.000 0.000 0.849 8 P CB 0.201 31.910 31.700 0.015 0.000 0.787 9 D N -1.382 119.030 120.400 0.020 0.000 2.264 9 D HA -0.115 4.526 4.640 0.001 0.000 0.208 9 D C 1.175 177.513 176.300 0.064 0.000 0.966 9 D CA 0.903 54.929 54.000 0.044 0.000 0.864 9 D CB -0.588 40.233 40.800 0.035 0.000 0.933 9 D HN 0.219 nan 8.370 nan 0.000 0.499 10 D N -0.216 120.207 120.400 0.037 0.000 2.347 10 D HA 0.054 4.694 4.640 0.001 0.000 0.213 10 D C 0.411 176.771 176.300 0.101 0.000 0.985 10 D CA 0.274 54.317 54.000 0.071 0.000 0.879 10 D CB 0.326 41.145 40.800 0.032 0.000 0.919 10 D HN 0.243 nan 8.370 nan 0.000 0.526 11 L N 0.326 121.595 121.223 0.077 0.000 2.334 11 L HA 0.312 4.652 4.340 0.001 0.000 0.275 11 L C 0.393 177.394 176.870 0.218 0.000 1.036 11 L CA -0.736 54.169 54.840 0.108 0.000 0.807 11 L CB 1.528 43.641 42.059 0.091 0.000 1.231 11 L HN -0.071 nan 8.230 nan 0.000 0.438 12 H N 1.342 120.513 119.070 0.168 0.000 2.732 12 H HA 0.165 4.721 4.556 0.000 0.000 0.351 12 H C -0.719 174.690 175.328 0.135 0.000 1.090 12 H CA -0.599 55.536 56.048 0.145 0.000 1.431 12 H CB 0.993 30.844 29.762 0.148 0.000 1.447 12 H HN 0.276 nan 8.280 nan 0.000 0.582 13 K N 0.963 121.510 120.400 0.245 0.000 2.235 13 K HA 0.054 4.374 4.320 0.001 0.000 0.266 13 K C 0.827 177.537 176.600 0.184 0.000 0.980 13 K CA -0.389 56.008 56.287 0.183 0.000 0.849 13 K CB 1.586 34.169 32.500 0.138 0.000 1.098 13 K HN 0.613 nan 8.250 nan 0.000 0.445 14 S N 1.027 116.837 115.700 0.185 0.000 2.442 14 S HA -0.193 4.277 4.470 0.001 0.000 0.236 14 S C 1.725 176.437 174.600 0.187 0.000 1.007 14 S CA 1.648 59.971 58.200 0.206 0.000 0.965 14 S CB -0.314 63.002 63.200 0.193 0.000 0.773 14 S HN 0.583 nan 8.310 nan 0.000 0.504 15 S N 1.388 117.168 115.700 0.133 0.000 2.453 15 S HA 0.019 4.490 4.470 0.001 0.000 0.231 15 S C 1.330 175.978 174.600 0.080 0.000 1.005 15 S CA 0.645 58.898 58.200 0.088 0.000 0.949 15 S CB -0.559 62.682 63.200 0.068 0.000 0.774 15 S HN 0.759 nan 8.310 nan 0.000 0.510 16 E N 0.117 120.384 120.200 0.112 0.000 2.444 16 E HA 0.224 4.574 4.350 0.001 0.000 0.191 16 E C -0.765 175.916 176.600 0.136 0.000 1.041 16 E CA -0.330 56.126 56.400 0.094 0.000 0.883 16 E CB 0.132 29.886 29.700 0.089 0.000 1.024 16 E HN 0.603 nan 8.360 nan 0.000 0.470 17 F N 0.798 120.746 119.950 -0.002 0.000 2.375 17 F HA 0.240 4.767 4.527 0.000 0.000 0.361 17 F C 0.634 176.419 175.800 -0.025 0.000 1.117 17 F CA -0.589 57.399 58.000 -0.019 0.000 1.037 17 F CB 1.393 40.373 39.000 -0.033 0.000 1.192 17 F HN -0.277 nan 8.300 nan 0.000 0.452 18 T N 3.712 117.888 114.554 -0.630 0.000 3.037 18 T HA 0.209 4.559 4.350 0.001 0.000 0.251 18 T C 1.326 175.545 174.700 -0.801 0.000 1.079 18 T CA 0.487 62.254 62.100 -0.555 0.000 1.067 18 T CB -0.137 68.572 68.868 -0.265 0.000 0.948 18 T HN 0.696 nan 8.240 nan 0.000 0.496 19 G N 1.418 109.394 108.800 -1.373 0.000 2.466 19 G HA2 0.262 4.223 3.960 0.001 0.000 0.279 19 G HA3 0.262 4.223 3.960 0.001 0.000 0.279 19 G C -0.327 174.144 174.900 -0.716 0.000 1.410 19 G CA -0.265 44.323 45.100 -0.854 0.000 1.065 19 G HN 0.240 nan 8.290 nan 0.000 0.547 20 T N 0.821 115.255 114.554 -0.199 0.000 2.733 20 T HA 0.189 4.539 4.350 0.001 0.000 0.294 20 T C 1.228 175.944 174.700 0.027 0.000 0.956 20 T CA -0.296 61.662 62.100 -0.237 0.000 0.987 20 T CB 1.322 69.971 68.868 -0.365 0.000 0.920 20 T HN 0.374 nan 8.240 nan 0.000 0.470 21 M N 3.566 123.176 119.600 0.016 0.000 2.460 21 M HA 0.122 4.603 4.480 0.001 0.000 0.263 21 M C 2.114 178.335 176.300 -0.132 0.000 1.071 21 M CA 1.178 56.485 55.300 0.011 0.000 1.096 21 M CB -0.678 31.966 32.600 0.073 0.000 1.408 21 M HN 0.717 nan 8.290 nan 0.000 0.463 22 G N -0.091 108.620 108.800 -0.150 0.000 2.448 22 G HA2 -0.215 3.745 3.960 0.001 0.000 0.219 22 G HA3 -0.215 3.745 3.960 0.001 0.000 0.219 22 G C 1.386 176.302 174.900 0.026 0.000 1.127 22 G CA 0.686 45.780 45.100 -0.011 0.000 0.766 22 G HN 0.497 nan 8.290 nan 0.000 0.552 23 N N -0.235 118.451 118.700 -0.023 0.000 2.512 23 N HA -0.006 4.735 4.740 0.001 0.000 0.183 23 N C 1.861 177.402 175.510 0.051 0.000 1.073 23 N CA 0.753 53.862 53.050 0.099 0.000 0.911 23 N CB 0.157 38.776 38.487 0.220 0.000 0.964 23 N HN 0.372 nan 8.380 nan 0.000 0.447 24 M N 0.882 120.261 119.600 -0.368 0.000 2.556 24 M HA 0.079 4.559 4.480 0.001 0.000 0.259 24 M C 1.922 178.031 176.300 -0.320 0.000 1.175 24 M CA 1.322 56.226 55.300 -0.660 0.000 1.202 24 M CB -0.251 31.575 32.600 -1.291 0.000 1.298 24 M HN -0.217 nan 8.290 nan 0.000 0.492 25 K N -0.895 119.349 120.400 -0.260 0.000 2.089 25 K HA -0.284 4.037 4.320 0.001 0.000 0.210 25 K C 2.127 178.815 176.600 0.147 0.000 1.048 25 K CA 2.184 58.527 56.287 0.092 0.000 0.926 25 K CB -0.699 31.916 32.500 0.192 0.000 0.714 25 K HN 0.484 nan 8.250 nan 0.000 0.448 26 Y N 1.528 121.830 120.300 0.005 0.000 2.139 26 Y HA -0.240 4.311 4.550 0.000 0.000 0.282 26 Y C 1.591 177.371 175.900 -0.200 0.000 1.179 26 Y CA 1.857 59.923 58.100 -0.056 0.000 1.161 26 Y CB -0.257 38.168 38.460 -0.059 0.000 0.970 26 Y HN 0.067 nan 8.280 nan 0.000 0.511 27 L N -1.512 119.532 121.223 -0.298 0.000 2.465 27 L HA -0.140 4.200 4.340 0.001 0.000 0.224 27 L C 0.965 177.659 176.870 -0.294 0.000 1.145 27 L CA 0.974 55.586 54.840 -0.380 0.000 0.834 27 L CB -0.377 41.570 42.059 -0.188 0.000 0.944 27 L HN 0.275 nan 8.230 nan 0.000 0.451 28 Y N -2.675 117.723 120.300 0.163 0.000 2.448 28 Y HA 0.161 4.712 4.550 0.000 0.000 0.257 28 Y C 0.671 176.725 175.900 0.257 0.000 1.089 28 Y CA -0.892 57.376 58.100 0.280 0.000 1.245 28 Y CB 0.612 39.283 38.460 0.352 0.000 1.282 28 Y HN -0.070 nan 8.280 nan 0.000 0.529 29 D N 1.935 122.518 120.400 0.305 0.000 2.374 29 D HA 0.032 4.672 4.640 0.001 0.000 0.240 29 D C -0.214 176.223 176.300 0.228 0.000 1.229 29 D CA 0.329 54.479 54.000 0.249 0.000 0.895 29 D CB 0.071 40.989 40.800 0.197 0.000 1.046 29 D HN 0.243 nan 8.370 nan 0.000 0.498 30 D N 3.030 123.595 120.400 0.275 0.000 2.720 30 D HA -0.313 4.327 4.640 0.001 0.000 0.229 30 D C -1.297 175.130 176.300 0.212 0.000 1.198 30 D CA 1.068 55.235 54.000 0.279 0.000 0.639 30 D CB -1.348 39.568 40.800 0.194 0.000 1.003 30 D HN 0.577 nan 8.370 nan 0.000 0.411 31 H N 0.951 120.098 119.070 0.128 0.000 3.013 31 H HA 0.557 5.113 4.556 0.000 0.000 0.326 31 H C -1.189 174.147 175.328 0.013 0.000 0.973 31 H CA -0.547 55.458 56.048 -0.073 0.000 1.369 31 H CB 0.456 30.091 29.762 -0.212 0.000 1.598 31 H HN 0.192 nan 8.280 nan 0.000 0.518 32 Y N 1.440 121.455 120.300 -0.476 0.000 2.687 32 Y HA 0.464 5.014 4.550 0.001 0.000 0.338 32 Y C -2.371 173.265 175.900 -0.440 0.000 1.189 32 Y CA -1.352 56.437 58.100 -0.519 0.000 1.097 32 Y CB 0.064 38.226 38.460 -0.496 0.000 1.342 32 Y HN 0.298 nan 8.280 nan 0.000 0.461 33 V N 2.589 122.315 119.914 -0.313 0.000 2.394 33 V HA 0.704 4.825 4.120 0.001 0.000 0.282 33 V C -0.405 175.599 176.094 -0.149 0.000 1.031 33 V CA -0.172 62.009 62.300 -0.198 0.000 0.881 33 V CB 1.265 32.944 31.823 -0.240 0.000 0.982 33 V HN 0.807 nan 8.190 nan 0.000 0.451 34 S N 3.541 119.253 115.700 0.021 0.000 2.547 34 S HA 0.902 5.372 4.470 0.001 0.000 0.281 34 S C -0.756 173.914 174.600 0.116 0.000 1.118 34 S CA 0.050 58.321 58.200 0.119 0.000 0.947 34 S CB 1.576 64.975 63.200 0.332 0.000 1.053 34 S HN 1.222 nan 8.310 nan 0.000 0.482 35 A N 3.030 125.913 122.820 0.105 0.000 2.547 35 A HA 0.786 5.106 4.320 0.001 0.000 0.297 35 A C -0.774 176.882 177.584 0.120 0.000 1.056 35 A CA -0.664 51.429 52.037 0.093 0.000 0.688 35 A CB 1.753 20.782 19.000 0.048 0.000 1.282 35 A HN 0.643 nan 8.150 nan 0.000 0.400 36 T N 1.644 116.281 114.554 0.139 0.000 2.863 36 T HA 0.586 4.936 4.350 0.001 0.000 0.285 36 T C -0.766 174.035 174.700 0.168 0.000 1.009 36 T CA -0.571 61.651 62.100 0.202 0.000 0.989 36 T CB 1.040 70.025 68.868 0.195 0.000 1.004 36 T HN 0.705 nan 8.240 nan 0.000 0.455 37 K N 1.084 121.622 120.400 0.231 0.000 5.349 37 K HA -0.055 4.266 4.320 0.001 0.000 0.360 37 K C -0.466 176.160 176.600 0.043 0.000 0.960 37 K CA 0.147 56.418 56.287 -0.027 0.000 1.134 37 K CB -1.446 30.928 32.500 -0.210 0.000 1.782 37 K HN 0.615 nan 8.250 nan 0.000 0.408 38 V N -1.891 118.089 119.914 0.110 0.000 3.232 38 V HA 0.768 4.888 4.120 0.001 0.000 0.303 38 V C -0.991 175.237 176.094 0.223 0.000 1.311 38 V CA -1.054 61.342 62.300 0.159 0.000 1.061 38 V CB 2.519 34.474 31.823 0.220 0.000 1.085 38 V HN 0.439 nan 8.190 nan 0.000 0.447 39 K N 1.207 121.718 120.400 0.185 0.000 2.498 39 K HA 0.616 4.936 4.320 0.001 0.000 0.254 39 K C -0.140 176.328 176.600 -0.221 0.000 0.933 39 K CA 0.068 56.405 56.287 0.083 0.000 0.806 39 K CB 2.381 34.895 32.500 0.023 0.000 1.301 39 K HN 1.402 nan 8.250 nan 0.000 0.432 40 S N 1.273 116.603 115.700 -0.617 0.000 2.558 40 S HA 0.016 4.487 4.470 0.001 0.000 0.291 40 S C 0.941 175.299 174.600 -0.402 0.000 1.306 40 S CA 0.004 57.628 58.200 -0.960 0.000 1.056 40 S CB 0.778 63.521 63.200 -0.762 0.000 0.836 40 S HN 0.568 nan 8.310 nan 0.000 0.504 41 V N -1.876 117.844 119.914 -0.323 0.000 3.605 41 V HA 0.461 4.581 4.120 0.001 0.000 0.284 41 V C 0.108 176.129 176.094 -0.122 0.000 1.386 41 V CA 0.510 62.715 62.300 -0.158 0.000 1.053 41 V CB -0.699 31.068 31.823 -0.094 0.000 0.857 41 V HN 0.952 nan 8.190 nan 0.000 0.436 42 D N -0.531 119.774 120.400 -0.159 0.000 2.804 42 D HA 0.411 5.052 4.640 0.001 0.000 0.309 42 D C -1.618 174.608 176.300 -0.124 0.000 1.311 42 D CA -0.465 53.474 54.000 -0.101 0.000 0.765 42 D CB 1.572 42.341 40.800 -0.052 0.000 1.293 42 D HN 0.235 nan 8.370 nan 0.000 0.434 43 K N 0.312 120.672 120.400 -0.068 0.000 2.536 43 K HA 0.410 4.730 4.320 0.001 0.000 0.269 43 K C -0.412 176.215 176.600 0.046 0.000 0.965 43 K CA -0.742 55.510 56.287 -0.059 0.000 0.860 43 K CB 2.309 34.771 32.500 -0.063 0.000 1.423 43 K HN 0.355 nan 8.250 nan 0.000 0.438 44 F N 0.903 120.766 119.950 -0.145 0.000 2.478 44 F HA 0.374 4.901 4.527 0.001 0.000 0.260 44 F C -0.152 175.596 175.800 -0.087 0.000 0.974 44 F CA -0.348 57.608 58.000 -0.074 0.000 1.075 44 F CB 0.523 39.495 39.000 -0.047 0.000 1.165 44 F HN 0.216 nan 8.300 nan 0.000 0.692 45 L N 0.507 121.470 121.223 -0.433 0.000 2.375 45 L HA 0.399 4.740 4.340 0.001 0.000 0.268 45 L C 1.446 178.113 176.870 -0.338 0.000 1.058 45 L CA -0.205 54.329 54.840 -0.510 0.000 0.803 45 L CB 1.593 43.300 42.059 -0.587 0.000 1.212 45 L HN 0.415 nan 8.230 nan 0.000 0.451 46 A N 0.810 123.512 122.820 -0.198 0.000 1.940 46 A HA -0.248 4.072 4.320 0.001 0.000 0.221 46 A C 1.786 179.335 177.584 -0.057 0.000 1.190 46 A CA 2.087 54.071 52.037 -0.089 0.000 0.647 46 A CB -0.998 17.991 19.000 -0.018 0.000 0.821 46 A HN 0.927 nan 8.150 nan 0.000 0.457 47 H N -0.525 118.539 119.070 -0.009 0.000 2.547 47 H HA 0.225 4.782 4.556 0.001 0.000 0.274 47 H C -0.535 174.813 175.328 0.034 0.000 1.024 47 H CA 0.572 56.632 56.048 0.019 0.000 1.155 47 H CB -0.515 29.264 29.762 0.030 0.000 1.344 47 H HN 0.663 nan 8.280 nan 0.000 0.598 48 D N 0.324 120.618 120.400 -0.177 0.000 2.566 48 D HA 0.574 5.215 4.640 0.001 0.000 0.254 48 D C -0.750 175.513 176.300 -0.061 0.000 1.090 48 D CA -0.940 53.005 54.000 -0.091 0.000 1.034 48 D CB 1.688 42.386 40.800 -0.170 0.000 1.434 48 D HN 0.119 nan 8.370 nan 0.000 0.509 49 L N -0.221 120.979 121.223 -0.038 0.000 2.455 49 L HA 0.523 4.863 4.340 0.001 0.000 0.264 49 L C -1.243 175.571 176.870 -0.094 0.000 0.968 49 L CA -1.102 53.701 54.840 -0.060 0.000 0.827 49 L CB 1.893 43.991 42.059 0.066 0.000 1.317 49 L HN 0.391 nan 8.230 nan 0.000 0.407 50 I N 2.155 122.584 120.570 -0.235 0.000 2.404 50 I HA 0.463 4.633 4.170 0.001 0.000 0.293 50 I C -0.866 175.114 176.117 -0.228 0.000 0.992 50 I CA -0.162 60.999 61.300 -0.232 0.000 1.149 50 I CB 1.414 39.226 38.000 -0.313 0.000 1.315 50 I HN 0.231 nan 8.210 nan 0.000 0.446 51 Y N 3.684 123.924 120.300 -0.100 0.000 2.485 51 Y HA 0.440 4.991 4.550 0.000 0.000 0.345 51 Y C 0.256 176.158 175.900 0.004 0.000 0.998 51 Y CA -1.073 57.006 58.100 -0.035 0.000 1.059 51 Y CB 1.390 39.834 38.460 -0.026 0.000 1.234 51 Y HN 0.392 nan 8.280 nan 0.000 0.461 52 N N 3.569 122.366 118.700 0.162 0.000 2.555 52 N HA 0.322 5.062 4.740 0.001 0.000 0.244 52 N C -1.201 174.391 175.510 0.138 0.000 1.114 52 N CA 0.234 53.360 53.050 0.125 0.000 0.963 52 N CB 0.122 38.655 38.487 0.076 0.000 1.276 52 N HN 0.530 nan 8.380 nan 0.000 0.510 53 I N 0.774 121.443 120.570 0.165 0.000 2.466 53 I HA 0.193 4.364 4.170 0.001 0.000 0.289 53 I C 0.172 176.376 176.117 0.145 0.000 1.026 53 I CA -0.486 60.906 61.300 0.153 0.000 1.078 53 I CB 1.801 39.903 38.000 0.171 0.000 1.249 53 I HN 0.060 nan 8.210 nan 0.000 0.429 54 S N 2.960 118.665 115.700 0.009 0.000 2.616 54 S HA 0.174 4.645 4.470 0.001 0.000 0.277 54 S C -0.251 174.116 174.600 -0.389 0.000 1.234 54 S CA -0.429 57.669 58.200 -0.170 0.000 1.028 54 S CB 1.228 64.362 63.200 -0.109 0.000 0.988 54 S HN 0.570 nan 8.310 nan 0.000 0.522 55 D N 1.964 121.915 120.400 -0.749 0.000 2.551 55 D HA 0.118 4.758 4.640 0.001 0.000 0.223 55 D C 1.152 177.272 176.300 -0.300 0.000 1.144 55 D CA -0.282 53.278 54.000 -0.733 0.000 1.025 55 D CB 0.122 40.376 40.800 -0.910 0.000 1.085 55 D HN 0.303 nan 8.370 nan 0.000 0.506 56 K N 2.721 123.012 120.400 -0.182 0.000 2.089 56 K HA -0.238 4.083 4.320 0.001 0.000 0.210 56 K C 1.457 178.009 176.600 -0.080 0.000 1.048 56 K CA 1.107 57.336 56.287 -0.096 0.000 0.926 56 K CB -0.320 32.152 32.500 -0.047 0.000 0.714 56 K HN 0.364 nan 8.250 nan 0.000 0.448 57 K N 0.521 120.870 120.400 -0.084 0.000 1.974 57 K HA -0.092 4.229 4.320 0.001 0.000 0.229 57 K C 1.683 178.257 176.600 -0.045 0.000 1.038 57 K CA 1.328 57.583 56.287 -0.053 0.000 1.034 57 K CB -0.134 32.335 32.500 -0.051 0.000 0.742 57 K HN 0.036 nan 8.250 nan 0.000 0.446 58 L N 0.920 122.116 121.223 -0.046 0.000 2.818 58 L HA 0.143 4.484 4.340 0.001 0.000 0.243 58 L C -0.448 176.389 176.870 -0.055 0.000 1.185 58 L CA 0.287 55.108 54.840 -0.032 0.000 0.988 58 L CB -0.273 41.784 42.059 -0.003 0.000 1.292 58 L HN 0.348 nan 8.230 nan 0.000 0.519 59 K N 1.147 121.483 120.400 -0.105 0.000 3.419 59 K HA -0.237 4.084 4.320 0.001 0.000 0.272 59 K C 0.368 176.911 176.600 -0.094 0.000 0.973 59 K CA 0.394 56.607 56.287 -0.124 0.000 0.749 59 K CB -1.980 30.476 32.500 -0.073 0.000 1.403 59 K HN 0.536 nan 8.250 nan 0.000 0.456 60 N N -0.398 118.236 118.700 -0.110 0.000 2.205 60 N HA 0.041 4.781 4.740 0.001 0.000 0.201 60 N C -0.376 175.268 175.510 0.222 0.000 1.128 60 N CA -0.016 53.069 53.050 0.060 0.000 0.867 60 N CB 0.385 38.972 38.487 0.166 0.000 0.996 60 N HN 0.521 nan 8.380 nan 0.000 0.503 61 Y N -1.986 118.361 120.300 0.079 0.000 2.717 61 Y HA 0.228 4.779 4.550 0.001 0.000 0.345 61 Y C -1.677 174.253 175.900 0.049 0.000 1.187 61 Y CA -1.404 56.743 58.100 0.078 0.000 1.128 61 Y CB 0.374 38.902 38.460 0.113 0.000 1.360 61 Y HN -0.157 nan 8.280 nan 0.000 0.467 62 D N -0.665 119.858 120.400 0.206 0.000 2.516 62 D HA 0.208 4.848 4.640 0.001 0.000 0.241 62 D C -0.719 175.706 176.300 0.209 0.000 1.246 62 D CA -0.135 53.944 54.000 0.131 0.000 0.808 62 D CB 0.586 41.415 40.800 0.047 0.000 1.147 62 D HN 0.316 nan 8.370 nan 0.000 0.527 63 K N 0.815 121.386 120.400 0.285 0.000 2.426 63 K HA 0.570 4.890 4.320 0.001 0.000 0.254 63 K C -1.231 175.519 176.600 0.250 0.000 0.936 63 K CA -0.771 55.672 56.287 0.261 0.000 0.801 63 K CB 3.089 35.780 32.500 0.319 0.000 1.139 63 K HN -0.098 nan 8.250 nan 0.000 0.424 64 V N 3.033 123.019 119.914 0.120 0.000 2.483 64 V HA 0.353 4.473 4.120 0.001 0.000 0.297 64 V C -0.152 175.848 176.094 -0.156 0.000 1.027 64 V CA -0.935 61.340 62.300 -0.041 0.000 0.855 64 V CB 1.960 33.734 31.823 -0.082 0.000 0.995 64 V HN 0.560 nan 8.190 nan 0.000 0.424 65 K N 2.627 122.827 120.400 -0.333 0.000 2.185 65 K HA 0.636 4.957 4.320 0.001 0.000 0.269 65 K C -0.679 175.759 176.600 -0.269 0.000 0.987 65 K CA -0.203 55.795 56.287 -0.481 0.000 0.865 65 K CB 1.735 33.651 32.500 -0.973 0.000 1.090 65 K HN 0.726 nan 8.250 nan 0.000 0.450 66 T N 2.778 117.237 114.554 -0.159 0.000 2.841 66 T HA 0.290 4.640 4.350 0.001 0.000 0.283 66 T C -1.164 173.494 174.700 -0.069 0.000 1.000 66 T CA -0.606 61.415 62.100 -0.132 0.000 0.977 66 T CB 1.078 69.895 68.868 -0.084 0.000 0.979 66 T HN 0.658 nan 8.240 nan 0.000 0.446 67 E N 3.312 123.459 120.200 -0.089 0.000 2.204 67 E HA 0.584 4.934 4.350 0.001 0.000 0.276 67 E C -0.668 176.078 176.600 0.243 0.000 0.974 67 E CA -0.651 55.825 56.400 0.127 0.000 0.815 67 E CB 1.608 31.408 29.700 0.166 0.000 1.119 67 E HN 0.512 nan 8.360 nan 0.000 0.393 68 L N 2.741 124.131 121.223 0.278 0.000 2.319 68 L HA 0.256 4.597 4.340 0.001 0.000 0.267 68 L C 0.931 177.890 176.870 0.149 0.000 1.011 68 L CA -0.790 54.170 54.840 0.201 0.000 0.818 68 L CB 1.010 43.173 42.059 0.174 0.000 1.316 68 L HN 0.513 nan 8.230 nan 0.000 0.432 69 L N 1.762 123.034 121.223 0.082 0.000 2.137 69 L HA -0.173 4.167 4.340 0.001 0.000 0.213 69 L C 0.415 177.280 176.870 -0.009 0.000 1.085 69 L CA 1.878 56.723 54.840 0.009 0.000 0.760 69 L CB -0.776 41.281 42.059 -0.003 0.000 0.893 69 L HN 1.006 nan 8.230 nan 0.000 0.434 70 N N -4.565 114.163 118.700 0.047 0.000 3.179 70 N HA 0.082 4.822 4.740 0.001 0.000 0.250 70 N C 0.247 175.819 175.510 0.103 0.000 1.507 70 N CA -0.262 52.819 53.050 0.052 0.000 0.883 70 N CB 0.087 38.586 38.487 0.020 0.000 1.435 70 N HN -0.048 nan 8.380 nan 0.000 0.532 71 E N -0.874 119.377 120.200 0.085 0.000 2.107 71 E HA -0.143 4.207 4.350 0.001 0.000 0.191 71 E C 0.080 176.711 176.600 0.051 0.000 0.982 71 E CA 1.161 57.606 56.400 0.075 0.000 0.809 71 E CB -0.056 29.674 29.700 0.049 0.000 0.756 71 E HN 0.507 nan 8.360 nan 0.000 0.459 72 D N 0.715 121.136 120.400 0.035 0.000 2.117 72 D HA -0.172 4.469 4.640 0.001 0.000 0.197 72 D C 2.014 178.330 176.300 0.026 0.000 0.987 72 D CA 0.606 54.616 54.000 0.016 0.000 0.829 72 D CB -0.198 40.604 40.800 0.003 0.000 0.961 72 D HN 0.176 nan 8.370 nan 0.000 0.460 73 L N 0.900 122.158 121.223 0.058 0.000 2.187 73 L HA -0.096 4.244 4.340 0.001 0.000 0.213 73 L C 2.080 179.053 176.870 0.171 0.000 1.100 73 L CA 1.359 56.264 54.840 0.109 0.000 0.765 73 L CB -0.498 41.642 42.059 0.134 0.000 0.904 73 L HN -0.061 nan 8.230 nan 0.000 0.437 74 A N -1.151 121.749 122.820 0.134 0.000 1.930 74 A HA -0.119 4.201 4.320 0.001 0.000 0.215 74 A C 2.278 179.917 177.584 0.093 0.000 1.176 74 A CA 1.193 53.314 52.037 0.139 0.000 0.632 74 A CB -0.317 18.743 19.000 0.099 0.000 0.819 74 A HN 0.426 nan 8.150 nan 0.000 0.445 75 K N 0.093 120.518 120.400 0.043 0.000 2.097 75 K HA -0.157 4.163 4.320 0.001 0.000 0.206 75 K C 2.150 178.734 176.600 -0.026 0.000 1.049 75 K CA 1.476 57.767 56.287 0.006 0.000 0.933 75 K CB -0.150 32.345 32.500 -0.008 0.000 0.717 75 K HN 0.525 nan 8.250 nan 0.000 0.442 76 K N 0.669 121.025 120.400 -0.073 0.000 2.009 76 K HA -0.197 4.123 4.320 0.001 0.000 0.210 76 K C 1.471 177.905 176.600 -0.277 0.000 1.049 76 K CA 1.740 57.886 56.287 -0.236 0.000 0.929 76 K CB -0.118 32.130 32.500 -0.419 0.000 0.714 76 K HN 0.185 nan 8.250 nan 0.000 0.440 77 Y N 0.449 120.776 120.300 0.044 0.000 2.482 77 Y HA 0.115 4.665 4.550 0.000 0.000 0.270 77 Y C 2.019 177.954 175.900 0.059 0.000 1.152 77 Y CA 0.141 58.282 58.100 0.068 0.000 1.292 77 Y CB 0.210 38.732 38.460 0.105 0.000 1.070 77 Y HN 0.090 nan 8.280 nan 0.000 0.528 78 K N 0.653 121.133 120.400 0.133 0.000 2.173 78 K HA -0.219 4.102 4.320 0.001 0.000 0.207 78 K C 0.348 176.957 176.600 0.015 0.000 1.046 78 K CA 2.121 58.437 56.287 0.049 0.000 0.929 78 K CB -0.019 32.487 32.500 0.010 0.000 0.720 78 K HN 0.276 nan 8.250 nan 0.000 0.453 79 D N 0.000 120.419 120.400 0.031 0.000 2.469 79 D HA 0.070 4.711 4.640 0.001 0.000 0.215 79 D C -0.370 175.957 176.300 0.044 0.000 1.154 79 D CA 0.068 54.078 54.000 0.017 0.000 0.832 79 D CB 0.555 41.354 40.800 -0.000 0.000 1.008 79 D HN 0.285 nan 8.370 nan 0.000 0.506 80 E N 0.627 120.884 120.200 0.094 0.000 2.318 80 E HA 0.307 4.657 4.350 0.001 0.000 0.265 80 E C -0.207 176.484 176.600 0.151 0.000 1.069 80 E CA -0.590 55.882 56.400 0.120 0.000 0.893 80 E CB 2.554 32.351 29.700 0.162 0.000 1.076 80 E HN -0.208 nan 8.360 nan 0.000 0.414 81 V N 2.742 122.733 119.914 0.129 0.000 2.461 81 V HA 0.185 4.305 4.120 0.001 0.000 0.275 81 V C 0.367 176.581 176.094 0.200 0.000 1.047 81 V CA -0.095 62.280 62.300 0.125 0.000 0.955 81 V CB 0.822 32.670 31.823 0.041 0.000 0.988 81 V HN 0.471 nan 8.190 nan 0.000 0.471 82 V N 1.856 121.904 119.914 0.223 0.000 3.156 82 V HA 0.767 4.887 4.120 0.001 0.000 0.310 82 V C -1.172 175.036 176.094 0.191 0.000 1.234 82 V CA -0.967 61.462 62.300 0.214 0.000 1.065 82 V CB 2.634 34.550 31.823 0.155 0.000 1.088 82 V HN 0.643 nan 8.190 nan 0.000 0.451 83 D N 0.188 120.653 120.400 0.110 0.000 2.342 83 D HA 0.726 5.366 4.640 0.001 0.000 0.243 83 D C -1.190 175.086 176.300 -0.041 0.000 1.019 83 D CA -0.130 53.922 54.000 0.087 0.000 0.864 83 D CB 2.449 43.303 40.800 0.089 0.000 1.315 83 D HN 0.529 nan 8.370 nan 0.000 0.468 84 V N 2.269 122.158 119.914 -0.043 0.000 2.588 84 V HA 0.419 4.539 4.120 0.001 0.000 0.304 84 V C -1.276 174.833 176.094 0.025 0.000 1.042 84 V CA -0.714 61.514 62.300 -0.120 0.000 0.877 84 V CB 1.795 33.442 31.823 -0.294 0.000 0.996 84 V HN 0.503 nan 8.190 nan 0.000 0.425 85 Y N 2.464 122.693 120.300 -0.119 0.000 2.442 85 Y HA 0.774 5.324 4.550 0.000 0.000 0.330 85 Y C 0.053 175.891 175.900 -0.103 0.000 1.100 85 Y CA 0.230 58.285 58.100 -0.075 0.000 1.034 85 Y CB 2.288 40.700 38.460 -0.080 0.000 1.285 85 Y HN 0.909 nan 8.280 nan 0.000 0.440 86 G N 1.562 110.149 108.800 -0.355 0.000 2.328 86 G HA2 0.347 4.308 3.960 0.001 0.000 0.295 86 G HA3 0.347 4.308 3.960 0.001 0.000 0.295 86 G C -1.869 172.892 174.900 -0.232 0.000 1.413 86 G CA -0.827 44.145 45.100 -0.212 0.000 0.817 86 G HN 0.558 nan 8.290 nan 0.000 0.546 87 S N -0.622 115.007 115.700 -0.119 0.000 2.452 87 S HA 0.530 5.000 4.470 0.001 0.000 0.284 87 S C 0.492 175.106 174.600 0.024 0.000 1.171 87 S CA -0.473 57.690 58.200 -0.060 0.000 1.064 87 S CB -0.319 62.871 63.200 -0.017 0.000 0.967 87 S HN 0.842 nan 8.310 nan 0.000 0.484 88 N N 2.839 121.497 118.700 -0.070 0.000 2.477 88 N HA 0.697 5.437 4.740 0.001 0.000 0.284 88 N C -0.888 174.761 175.510 0.231 0.000 1.182 88 N CA -0.820 52.206 53.050 -0.041 0.000 0.949 88 N CB 0.725 38.967 38.487 -0.408 0.000 1.204 88 N HN 0.577 nan 8.380 nan 0.000 0.526 89 Y N -3.412 116.801 120.300 -0.144 0.000 2.638 89 Y HA 0.518 5.069 4.550 0.001 0.000 0.339 89 Y C -0.900 174.803 175.900 -0.328 0.000 1.084 89 Y CA -1.190 56.899 58.100 -0.020 0.000 1.068 89 Y CB 0.844 39.344 38.460 0.067 0.000 1.294 89 Y HN 0.584 nan 8.280 nan 0.000 0.480 90 Y N -0.286 120.022 120.300 0.014 0.000 2.723 90 Y HA 0.314 4.865 4.550 0.001 0.000 0.272 90 Y C 0.442 176.275 175.900 -0.112 0.000 1.142 90 Y CA -0.279 57.735 58.100 -0.144 0.000 1.217 90 Y CB 0.258 38.687 38.460 -0.052 0.000 1.391 90 Y HN 0.356 nan 8.280 nan 0.000 0.479 91 V N 3.212 123.245 119.914 0.198 0.000 2.509 91 V HA -0.122 3.998 4.120 0.001 0.000 0.297 91 V C 0.387 176.528 176.094 0.079 0.000 1.014 91 V CA 0.855 63.221 62.300 0.109 0.000 1.127 91 V CB -0.829 31.063 31.823 0.114 0.000 0.925 91 V HN 0.673 nan 8.190 nan 0.000 0.480 92 N N 1.206 119.829 118.700 -0.127 0.000 2.747 92 N HA -0.189 4.552 4.740 0.001 0.000 0.249 92 N C 0.014 175.180 175.510 -0.573 0.000 1.107 92 N CA 0.602 53.438 53.050 -0.357 0.000 0.707 92 N CB -0.748 37.758 38.487 0.032 0.000 1.054 92 N HN 0.788 nan 8.380 nan 0.000 0.555 93 c N 1.807 119.975 118.600 -0.720 0.000 2.239 93 c HA 0.614 5.184 4.570 0.001 0.000 0.325 93 c C -0.661 173.006 174.090 -0.704 0.000 1.231 93 c CA -0.399 55.550 56.329 -0.634 0.000 1.652 93 c CB -0.908 41.190 42.510 -0.686 0.000 2.284 93 c HN 0.268 nan 8.230 nan 0.000 0.499 94 Y N 5.905 126.173 120.300 -0.053 0.000 2.477 94 Y HA 0.821 5.371 4.550 0.000 0.000 0.347 94 Y C -0.135 175.603 175.900 -0.270 0.000 0.981 94 Y CA -1.115 56.883 58.100 -0.170 0.000 1.033 94 Y CB 1.392 39.824 38.460 -0.048 0.000 1.245 94 Y HN 0.780 nan 8.280 nan 0.000 0.455 95 F N -1.658 117.978 119.950 -0.522 0.000 2.780 95 F HA 0.349 4.876 4.527 0.001 0.000 0.320 95 F C -0.055 175.353 175.800 -0.654 0.000 1.118 95 F CA -0.841 56.415 58.000 -1.241 0.000 0.964 95 F CB 0.485 38.956 39.000 -0.882 0.000 1.249 95 F HN 0.330 nan 8.300 nan 0.000 0.455 96 S N 1.421 116.900 115.700 -0.369 0.000 2.336 96 S HA 0.152 4.623 4.470 0.001 0.000 0.216 96 S C 0.642 175.292 174.600 0.084 0.000 1.032 96 S CA 1.374 59.534 58.200 -0.065 0.000 0.973 96 S CB -0.491 62.758 63.200 0.081 0.000 0.888 96 S HN 2.113 nan 8.310 nan 0.000 0.455 97 S N 0.644 116.482 115.700 0.231 0.000 3.131 97 S HA -0.039 4.431 4.470 0.001 0.000 0.767 97 S C -0.641 174.025 174.600 0.110 0.000 0.744 97 S CA 0.886 59.213 58.200 0.212 0.000 1.466 97 S CB -1.546 61.849 63.200 0.325 0.000 1.035 97 S HN 0.896 nan 8.310 nan 0.000 0.730 107 G N -0.599 108.244 108.800 0.072 0.000 2.507 107 G HA2 0.595 4.555 3.960 0.001 0.000 0.271 107 G HA3 0.595 4.555 3.960 0.001 0.000 0.271 107 G C -0.064 174.933 174.900 0.161 0.000 1.189 107 G CA -0.337 44.831 45.100 0.114 0.000 0.859 107 G HN 0.891 nan 8.290 nan 0.000 0.542 108 K N -0.617 119.833 120.400 0.083 0.000 2.324 108 K HA 0.710 5.030 4.320 0.001 0.000 0.253 108 K C -1.121 175.444 176.600 -0.058 0.000 0.932 108 K CA -0.784 55.514 56.287 0.019 0.000 0.799 108 K CB 2.314 34.586 32.500 -0.379 0.000 1.154 108 K HN 0.394 nan 8.250 nan 0.000 0.425 109 T N 1.205 115.657 114.554 -0.170 0.000 2.906 109 T HA 0.529 4.880 4.350 0.001 0.000 0.295 109 T C -1.006 173.411 174.700 -0.471 0.000 1.075 109 T CA -0.453 61.294 62.100 -0.588 0.000 1.005 109 T CB 0.993 69.222 68.868 -1.065 0.000 1.136 109 T HN 0.785 nan 8.240 nan 0.000 0.498 110 c N 3.772 121.931 118.600 -0.734 0.000 2.505 110 c HA 0.983 5.554 4.570 0.001 0.000 0.358 110 c C -0.011 173.809 174.090 -0.449 0.000 1.226 110 c CA -0.664 55.282 56.329 -0.638 0.000 1.900 110 c CB 0.831 42.775 42.510 -0.943 0.000 2.306 110 c HN 1.090 nan 8.230 nan 0.000 0.512 111 M N 0.054 119.512 119.600 -0.236 0.000 3.493 111 M HA 0.597 5.078 4.480 0.001 0.000 0.300 111 M C -2.348 173.765 176.300 -0.311 0.000 1.288 111 M CA -0.685 54.570 55.300 -0.075 0.000 0.867 111 M CB 1.370 33.912 32.600 -0.098 0.000 1.735 111 M HN 0.564 nan 8.290 nan 0.000 0.518 112 Y N -0.253 120.102 120.300 0.093 0.000 2.576 112 Y HA 0.723 5.273 4.550 0.001 0.000 0.346 112 Y C 1.030 176.945 175.900 0.026 0.000 1.018 112 Y CA 0.273 58.420 58.100 0.079 0.000 1.050 112 Y CB 1.808 40.328 38.460 0.100 0.000 1.280 112 Y HN 1.141 nan 8.280 nan 0.000 0.474 113 G N 1.310 110.214 108.800 0.173 0.000 2.684 113 G HA2 -0.090 3.871 3.960 0.001 0.000 0.342 113 G HA3 -0.090 3.871 3.960 0.001 0.000 0.342 113 G C 1.159 176.029 174.900 -0.050 0.000 1.316 113 G CA 0.967 46.097 45.100 0.051 0.000 0.994 113 G HN 2.114 nan 8.290 nan 0.000 0.541 114 G N -2.190 106.564 108.800 -0.077 0.000 2.168 114 G HA2 -0.086 3.875 3.960 0.001 0.000 0.257 114 G HA3 -0.086 3.875 3.960 0.001 0.000 0.257 114 G C 0.265 175.064 174.900 -0.169 0.000 0.997 114 G CA 0.804 45.842 45.100 -0.104 0.000 0.708 114 G HN 1.375 nan 8.290 nan 0.000 0.520 115 I N 1.642 122.056 120.570 -0.260 0.000 2.354 115 I HA 0.592 4.762 4.170 0.001 0.000 0.292 115 I C 0.603 176.433 176.117 -0.477 0.000 0.989 115 I CA -0.203 60.840 61.300 -0.428 0.000 1.188 115 I CB 1.042 38.640 38.000 -0.670 0.000 1.342 115 I HN 0.319 nan 8.210 nan 0.000 0.457 116 T N 2.551 116.934 114.554 -0.285 0.000 2.933 116 T HA 0.403 4.753 4.350 0.001 0.000 0.305 116 T C -0.454 174.274 174.700 0.048 0.000 1.092 116 T CA -1.023 61.011 62.100 -0.110 0.000 1.008 116 T CB 2.385 71.209 68.868 -0.074 0.000 1.102 116 T HN 0.545 nan 8.240 nan 0.000 0.469 117 K N 0.967 121.484 120.400 0.195 0.000 2.436 117 K HA 0.002 4.322 4.320 0.001 0.000 0.275 117 K C 0.707 177.411 176.600 0.174 0.000 0.999 117 K CA -0.265 56.156 56.287 0.223 0.000 0.980 117 K CB 0.347 32.966 32.500 0.197 0.000 0.919 117 K HN 0.831 nan 8.250 nan 0.000 0.484 118 H N 2.514 121.657 119.070 0.123 0.000 2.399 118 H HA 0.008 4.564 4.556 0.001 0.000 0.300 118 H C -0.365 175.048 175.328 0.142 0.000 1.048 118 H CA 0.628 56.769 56.048 0.156 0.000 1.370 118 H CB 0.258 30.092 29.762 0.121 0.000 1.428 118 H HN 0.703 nan 8.280 nan 0.000 0.534 119 E N 0.647 121.048 120.200 0.335 0.000 2.694 119 E HA 0.072 4.422 4.350 0.001 0.000 0.250 119 E C 0.686 177.366 176.600 0.133 0.000 0.963 119 E CA 0.939 57.473 56.400 0.223 0.000 0.949 119 E CB -0.390 29.383 29.700 0.121 0.000 0.911 119 E HN 0.610 nan 8.360 nan 0.000 0.500 120 G N 4.601 113.470 108.800 0.114 0.000 2.421 120 G HA2 -0.353 3.607 3.960 0.001 0.000 0.300 120 G HA3 -0.353 3.607 3.960 0.001 0.000 0.300 120 G C 0.479 175.356 174.900 -0.038 0.000 0.974 120 G CA 0.887 46.007 45.100 0.033 0.000 1.062 120 G HN 0.619 nan 8.290 nan 0.000 0.514 121 N N -0.608 118.062 118.700 -0.049 0.000 2.299 121 N HA 0.159 4.899 4.740 0.001 0.000 0.246 121 N C 0.359 175.528 175.510 -0.568 0.000 1.254 121 N CA -0.288 52.612 53.050 -0.250 0.000 0.879 121 N CB 0.389 38.754 38.487 -0.204 0.000 1.214 121 N HN 0.620 nan 8.380 nan 0.000 0.510 122 H N -1.090 117.694 119.070 -0.477 0.000 2.869 122 H HA 0.345 4.902 4.556 0.001 0.000 0.342 122 H C -0.955 173.930 175.328 -0.738 0.000 1.250 122 H CA -0.663 55.039 56.048 -0.576 0.000 1.217 122 H CB 1.117 30.710 29.762 -0.282 0.000 1.917 122 H HN -0.110 nan 8.280 nan 0.000 0.586 123 F N 1.002 121.019 119.950 0.111 0.000 2.426 123 F HA 0.094 4.621 4.527 0.000 0.000 0.348 123 F C 0.035 175.870 175.800 0.059 0.000 1.124 123 F CA -1.195 56.839 58.000 0.057 0.000 1.008 123 F CB 0.806 39.819 39.000 0.023 0.000 1.139 123 F HN 0.423 nan 8.300 nan 0.000 0.452 124 D N 1.059 121.563 120.400 0.175 0.000 2.685 124 D HA -0.036 4.604 4.640 0.001 0.000 0.230 124 D C 0.140 176.504 176.300 0.106 0.000 1.098 124 D CA 0.527 54.595 54.000 0.113 0.000 1.246 124 D CB -0.453 40.395 40.800 0.081 0.000 1.136 124 D HN 0.789 nan 8.370 nan 0.000 0.472 125 N N -0.278 118.489 118.700 0.112 0.000 3.157 125 N HA 0.021 4.761 4.740 0.001 0.000 0.170 125 N C 0.709 176.269 175.510 0.084 0.000 1.192 125 N CA 0.068 53.167 53.050 0.083 0.000 2.570 125 N CB -0.170 38.358 38.487 0.070 0.000 1.145 125 N HN 0.387 nan 8.380 nan 0.000 0.789 126 G N 1.076 109.943 108.800 0.112 0.000 2.179 126 G HA2 -0.290 3.670 3.960 0.001 0.000 0.257 126 G HA3 -0.290 3.670 3.960 0.001 0.000 0.257 126 G C -0.332 174.628 174.900 0.100 0.000 1.010 126 G CA 0.467 45.631 45.100 0.107 0.000 0.736 126 G HN 0.390 nan 8.290 nan 0.000 0.513 127 N N -0.093 118.680 118.700 0.122 0.000 2.488 127 N HA 0.607 5.347 4.740 0.001 0.000 0.274 127 N C 0.656 176.151 175.510 -0.026 0.000 1.111 127 N CA -0.141 52.928 53.050 0.032 0.000 0.974 127 N CB 0.719 39.207 38.487 0.002 0.000 1.089 127 N HN 0.351 nan 8.380 nan 0.000 0.465 128 L N 1.078 122.227 121.223 -0.123 0.000 2.375 128 L HA 0.487 4.827 4.340 0.001 0.000 0.268 128 L C 0.255 176.887 176.870 -0.396 0.000 1.058 128 L CA -1.023 53.712 54.840 -0.175 0.000 0.803 128 L CB 1.234 43.244 42.059 -0.082 0.000 1.212 128 L HN 0.415 nan 8.230 nan 0.000 0.451 129 Q N 1.556 121.120 119.800 -0.394 0.000 2.245 129 Q HA 0.329 4.669 4.340 0.001 0.000 0.256 129 Q C -1.147 174.735 176.000 -0.198 0.000 0.942 129 Q CA -0.369 55.202 55.803 -0.386 0.000 0.896 129 Q CB 1.394 29.931 28.738 -0.336 0.000 1.272 129 Q HN 0.423 nan 8.270 nan 0.000 0.442 130 N N 2.222 120.819 118.700 -0.172 0.000 2.456 130 N HA 0.444 5.185 4.740 0.001 0.000 0.288 130 N C -1.364 174.073 175.510 -0.122 0.000 1.059 130 N CA -0.250 52.719 53.050 -0.134 0.000 0.946 130 N CB 1.761 40.173 38.487 -0.124 0.000 1.150 130 N HN 0.384 nan 8.380 nan 0.000 0.479 131 V N 2.620 122.456 119.914 -0.131 0.000 2.487 131 V HA 0.278 4.398 4.120 0.001 0.000 0.298 131 V C 0.021 175.990 176.094 -0.207 0.000 1.028 131 V CA -0.957 61.263 62.300 -0.133 0.000 0.860 131 V CB 1.952 33.717 31.823 -0.097 0.000 0.991 131 V HN 0.477 nan 8.190 nan 0.000 0.427 132 L N 6.385 127.487 121.223 -0.201 0.000 2.410 132 L HA 0.536 4.877 4.340 0.001 0.000 0.273 132 L C -0.425 176.227 176.870 -0.363 0.000 1.152 132 L CA 0.731 55.411 54.840 -0.265 0.000 0.855 132 L CB 1.071 43.021 42.059 -0.183 0.000 1.129 132 L HN 0.471 nan 8.230 nan 0.000 0.463 133 V N 6.350 125.921 119.914 -0.572 0.000 2.482 133 V HA 0.523 4.643 4.120 0.001 0.000 0.295 133 V C -0.116 175.625 176.094 -0.588 0.000 1.026 133 V CA -0.620 61.272 62.300 -0.681 0.000 0.856 133 V CB 1.444 32.568 31.823 -1.165 0.000 1.001 133 V HN 0.733 nan 8.190 nan 0.000 0.424 134 R N 3.070 123.392 120.500 -0.297 0.000 2.338 134 R HA 0.728 5.069 4.340 0.001 0.000 0.317 134 R C -1.046 175.132 176.300 -0.203 0.000 0.968 134 R CA -0.603 55.365 56.100 -0.220 0.000 0.849 134 R CB 2.293 32.517 30.300 -0.127 0.000 1.128 134 R HN 0.532 nan 8.270 nan 0.000 0.448 135 V N 4.210 123.965 119.914 -0.266 0.000 2.481 135 V HA 0.301 4.421 4.120 0.001 0.000 0.286 135 V C -0.869 174.898 176.094 -0.545 0.000 1.042 135 V CA -0.599 61.554 62.300 -0.244 0.000 0.928 135 V CB 0.970 32.750 31.823 -0.073 0.000 0.986 135 V HN 0.591 nan 8.190 nan 0.000 0.462 136 Y N 2.151 122.229 120.300 -0.370 0.000 2.338 136 Y HA 0.475 5.026 4.550 0.002 0.000 0.328 136 Y C 0.328 176.069 175.900 -0.265 0.000 0.965 136 Y CA -0.769 57.115 58.100 -0.361 0.000 1.208 136 Y CB 1.382 39.471 38.460 -0.618 0.000 1.132 136 Y HN 0.614 nan 8.280 nan 0.000 0.469 137 E N 3.789 123.955 120.200 -0.055 0.000 2.113 137 E HA 0.245 4.595 4.350 0.001 0.000 0.273 137 E C -0.538 176.086 176.600 0.040 0.000 0.924 137 E CA -0.600 55.802 56.400 0.003 0.000 0.764 137 E CB 0.617 30.352 29.700 0.059 0.000 1.104 137 E HN 0.561 nan 8.360 nan 0.000 0.406 138 N N 3.901 122.634 118.700 0.054 0.000 2.738 138 N HA -0.227 4.514 4.740 0.001 0.000 0.249 138 N C -0.391 175.154 175.510 0.058 0.000 1.047 138 N CA 1.216 54.300 53.050 0.057 0.000 0.707 138 N CB -0.774 37.745 38.487 0.053 0.000 0.937 138 N HN 0.800 nan 8.380 nan 0.000 0.545 139 K N -2.801 117.644 120.400 0.075 0.000 3.572 139 K HA -0.270 4.050 4.320 0.001 0.000 0.306 139 K C -0.079 176.611 176.600 0.151 0.000 1.286 139 K CA 1.547 57.894 56.287 0.101 0.000 1.010 139 K CB -0.573 31.967 32.500 0.066 0.000 1.268 139 K HN 0.474 nan 8.250 nan 0.000 0.438 140 R N 1.564 122.125 120.500 0.102 0.000 2.346 140 R HA 0.198 4.539 4.340 0.001 0.000 0.311 140 R C -0.156 176.116 176.300 -0.047 0.000 0.983 140 R CA -0.839 55.297 56.100 0.061 0.000 0.880 140 R CB 0.956 31.264 30.300 0.014 0.000 1.100 140 R HN 0.045 nan 8.270 nan 0.000 0.453 141 N N 1.725 120.311 118.700 -0.189 0.000 2.427 141 N HA -0.055 4.685 4.740 0.001 0.000 0.269 141 N C 0.851 176.163 175.510 -0.330 0.000 1.235 141 N CA 0.254 52.922 53.050 -0.637 0.000 0.934 141 N CB 0.983 39.032 38.487 -0.730 0.000 1.121 141 N HN 0.642 nan 8.380 nan 0.000 0.480 142 T N 1.834 116.218 114.554 -0.284 0.000 2.818 142 T HA 0.084 4.434 4.350 0.001 0.000 0.246 142 T C 1.104 175.731 174.700 -0.122 0.000 1.036 142 T CA 0.536 62.548 62.100 -0.146 0.000 1.160 142 T CB -0.193 68.623 68.868 -0.087 0.000 0.869 142 T HN 0.481 nan 8.240 nan 0.000 0.419 143 I N -0.576 119.925 120.570 -0.115 0.000 2.969 143 I HA 0.786 4.956 4.170 0.001 0.000 0.307 143 I C -1.660 174.456 176.117 -0.003 0.000 1.149 143 I CA -1.156 60.124 61.300 -0.034 0.000 1.008 143 I CB 1.901 39.923 38.000 0.036 0.000 1.232 143 I HN 0.178 nan 8.210 nan 0.000 0.435 144 S N 3.082 118.816 115.700 0.058 0.000 2.599 144 S HA 0.974 5.444 4.470 0.001 0.000 0.287 144 S C -0.840 173.882 174.600 0.203 0.000 1.105 144 S CA -0.393 57.837 58.200 0.049 0.000 0.899 144 S CB 2.215 65.362 63.200 -0.088 0.000 1.100 144 S HN 0.816 nan 8.310 nan 0.000 0.482 145 F N -0.767 119.062 119.950 -0.200 0.000 3.559 145 F HA 0.745 5.272 4.527 0.001 0.000 0.329 145 F C -1.612 174.026 175.800 -0.270 0.000 1.128 145 F CA -1.141 56.695 58.000 -0.273 0.000 0.859 145 F CB 0.630 39.327 39.000 -0.504 0.000 1.590 145 F HN 0.486 nan 8.300 nan 0.000 0.504 146 E N 0.676 120.746 120.200 -0.218 0.000 2.356 146 E HA 0.631 4.982 4.350 0.001 0.000 0.275 146 E C -1.550 174.955 176.600 -0.159 0.000 0.904 146 E CA -1.317 54.916 56.400 -0.279 0.000 0.757 146 E CB 3.293 32.893 29.700 -0.167 0.000 1.232 146 E HN 0.706 nan 8.360 nan 0.000 0.442 147 V N -1.134 118.675 119.914 -0.175 0.000 2.919 147 V HA 0.589 4.709 4.120 0.001 0.000 0.316 147 V C -0.801 175.239 176.094 -0.090 0.000 1.077 147 V CA -0.845 61.407 62.300 -0.079 0.000 0.977 147 V CB 1.683 33.476 31.823 -0.051 0.000 1.039 147 V HN 0.647 nan 8.190 nan 0.000 0.441 148 Q N 0.819 120.574 119.800 -0.075 0.000 2.365 148 Q HA 0.706 5.046 4.340 0.001 0.000 0.269 148 Q C -0.869 175.066 176.000 -0.109 0.000 1.061 148 Q CA -0.508 55.242 55.803 -0.089 0.000 0.816 148 Q CB 2.368 31.063 28.738 -0.072 0.000 1.325 148 Q HN 0.895 nan 8.270 nan 0.000 0.446 149 T N 0.040 114.536 114.554 -0.097 0.000 2.900 149 T HA 0.199 4.549 4.350 0.001 0.000 0.295 149 T C -0.662 174.039 174.700 0.003 0.000 1.044 149 T CA -0.626 61.414 62.100 -0.100 0.000 0.995 149 T CB 1.035 69.842 68.868 -0.101 0.000 1.072 149 T HN 0.723 nan 8.240 nan 0.000 0.473 150 D N 2.465 122.872 120.400 0.012 0.000 2.358 150 D HA 0.153 4.793 4.640 0.001 0.000 0.224 150 D C -0.058 176.243 176.300 0.002 0.000 1.123 150 D CA -0.153 53.936 54.000 0.149 0.000 0.833 150 D CB 0.164 41.046 40.800 0.136 0.000 0.946 150 D HN 0.403 nan 8.370 nan 0.000 0.505 151 K N 0.347 120.727 120.400 -0.035 0.000 2.270 151 K HA 0.345 4.665 4.320 0.001 0.000 0.255 151 K C 0.599 177.162 176.600 -0.062 0.000 0.936 151 K CA -0.769 55.360 56.287 -0.265 0.000 0.809 151 K CB 2.624 34.958 32.500 -0.277 0.000 1.131 151 K HN -0.261 nan 8.250 nan 0.000 0.427 152 K N 0.432 120.677 120.400 -0.259 0.000 2.031 152 K HA -0.034 4.286 4.320 0.001 0.000 0.205 152 K C 0.834 177.421 176.600 -0.022 0.000 1.049 152 K CA 0.899 57.148 56.287 -0.062 0.000 0.939 152 K CB 0.138 32.513 32.500 -0.208 0.000 0.717 152 K HN 0.331 nan 8.250 nan 0.000 0.438 153 S N 1.194 116.844 115.700 -0.083 0.000 2.448 153 S HA 0.322 4.793 4.470 0.001 0.000 0.320 153 S C -1.039 173.524 174.600 -0.062 0.000 1.071 153 S CA -0.718 57.457 58.200 -0.042 0.000 1.113 153 S CB 0.962 64.142 63.200 -0.032 0.000 0.972 153 S HN 0.057 nan 8.310 nan 0.000 0.465 154 V N 5.368 125.260 119.914 -0.038 0.000 2.769 154 V HA 0.738 4.859 4.120 0.001 0.000 0.312 154 V C 0.197 176.269 176.094 -0.036 0.000 1.061 154 V CA -0.558 61.708 62.300 -0.056 0.000 0.931 154 V CB 2.145 33.930 31.823 -0.063 0.000 1.010 154 V HN 0.994 nan 8.190 nan 0.000 0.433 155 T N 3.642 118.167 114.554 -0.048 0.000 2.916 155 T HA 0.410 4.760 4.350 0.001 0.000 0.303 155 T C 1.314 175.997 174.700 -0.028 0.000 1.025 155 T CA 0.245 62.323 62.100 -0.036 0.000 1.142 155 T CB 1.295 70.137 68.868 -0.044 0.000 0.947 155 T HN 1.357 nan 8.240 nan 0.000 0.544 156 A N 2.023 124.811 122.820 -0.054 0.000 1.948 156 A HA -0.199 4.122 4.320 0.001 0.000 0.220 156 A C 2.412 180.021 177.584 0.042 0.000 1.177 156 A CA 2.098 54.003 52.037 -0.220 0.000 0.636 156 A CB -1.146 17.625 19.000 -0.382 0.000 0.815 156 A HN 1.033 nan 8.150 nan 0.000 0.449 157 Q N -0.266 119.559 119.800 0.041 0.000 2.029 157 Q HA -0.313 4.027 4.340 0.001 0.000 0.209 157 Q C 2.085 178.100 176.000 0.024 0.000 0.999 157 Q CA 2.441 58.141 55.803 -0.171 0.000 0.857 157 Q CB -0.318 28.052 28.738 -0.614 0.000 0.926 157 Q HN 0.791 nan 8.270 nan 0.000 0.415 158 E N -0.145 120.089 120.200 0.056 0.000 2.065 158 E HA -0.246 4.104 4.350 0.001 0.000 0.201 158 E C 2.072 178.713 176.600 0.070 0.000 1.016 158 E CA 1.774 58.221 56.400 0.078 0.000 0.818 158 E CB -0.258 29.311 29.700 -0.219 0.000 0.749 158 E HN 0.520 nan 8.360 nan 0.000 0.453 159 L N 0.688 121.978 121.223 0.112 0.000 2.083 159 L HA -0.170 4.171 4.340 0.001 0.000 0.209 159 L C 2.507 179.556 176.870 0.298 0.000 1.083 159 L CA 1.168 56.117 54.840 0.181 0.000 0.752 159 L CB -0.473 41.754 42.059 0.279 0.000 0.899 159 L HN 0.239 nan 8.230 nan 0.000 0.433 160 D N 0.702 121.374 120.400 0.454 0.000 2.084 160 D HA -0.186 4.454 4.640 0.001 0.000 0.194 160 D C 2.091 178.646 176.300 0.424 0.000 0.990 160 D CA 1.424 55.728 54.000 0.507 0.000 0.826 160 D CB 0.032 41.270 40.800 0.731 0.000 0.971 160 D HN 0.094 nan 8.370 nan 0.000 0.453 161 I N 1.088 121.958 120.570 0.500 0.000 2.118 161 I HA -0.284 3.887 4.170 0.001 0.000 0.241 161 I C 2.476 178.858 176.117 0.442 0.000 1.070 161 I CA 1.491 63.163 61.300 0.621 0.000 1.327 161 I CB -0.264 38.043 38.000 0.511 0.000 1.034 161 I HN 0.007 nan 8.210 nan 0.000 0.405 162 K N 0.137 120.720 120.400 0.305 0.000 2.063 162 K HA -0.192 4.128 4.320 0.001 0.000 0.208 162 K C 2.211 178.980 176.600 0.281 0.000 1.048 162 K CA 1.604 58.031 56.287 0.233 0.000 0.928 162 K CB -0.440 32.122 32.500 0.104 0.000 0.713 162 K HN 0.396 nan 8.250 nan 0.000 0.442 163 A N 1.903 124.874 122.820 0.253 0.000 1.845 163 A HA -0.194 4.126 4.320 0.001 0.000 0.215 163 A C 2.107 179.874 177.584 0.305 0.000 1.195 163 A CA 1.444 53.654 52.037 0.290 0.000 0.616 163 A CB -0.464 18.620 19.000 0.141 0.000 0.832 163 A HN 0.212 nan 8.150 nan 0.000 0.443 164 R N -0.630 119.987 120.500 0.194 0.000 2.081 164 R HA -0.182 4.159 4.340 0.001 0.000 0.235 164 R C 2.201 178.622 176.300 0.202 0.000 1.131 164 R CA 1.553 57.714 56.100 0.101 0.000 0.960 164 R CB -0.658 29.557 30.300 -0.142 0.000 0.856 164 R HN 0.697 nan 8.270 nan 0.000 0.436 165 N N 0.874 119.761 118.700 0.311 0.000 2.061 165 N HA -0.239 4.501 4.740 0.001 0.000 0.193 165 N C 1.555 177.192 175.510 0.212 0.000 1.030 165 N CA 1.512 54.744 53.050 0.304 0.000 0.856 165 N CB -0.313 38.375 38.487 0.335 0.000 1.023 165 N HN 0.150 nan 8.380 nan 0.000 0.424 166 F N 0.928 120.922 119.950 0.074 0.000 2.069 166 F HA -0.050 4.478 4.527 0.000 0.000 0.298 166 F C 1.915 177.634 175.800 -0.137 0.000 1.113 166 F CA 1.403 59.365 58.000 -0.063 0.000 1.214 166 F CB -0.428 38.478 39.000 -0.157 0.000 0.978 166 F HN 0.082 nan 8.300 nan 0.000 0.474 167 L N -0.054 121.161 121.223 -0.014 0.000 2.261 167 L HA -0.238 4.103 4.340 0.001 0.000 0.216 167 L C 2.401 179.173 176.870 -0.164 0.000 1.114 167 L CA 1.002 55.757 54.840 -0.142 0.000 0.777 167 L CB -0.725 41.304 42.059 -0.050 0.000 0.910 167 L HN 0.276 nan 8.230 nan 0.000 0.440 168 I N -0.136 120.384 120.570 -0.084 0.000 2.252 168 I HA -0.255 3.916 4.170 0.001 0.000 0.245 168 I C 2.215 178.289 176.117 -0.070 0.000 1.102 168 I CA 1.100 62.385 61.300 -0.025 0.000 1.385 168 I CB -0.299 37.767 38.000 0.109 0.000 1.064 168 I HN 0.378 nan 8.210 nan 0.000 0.414 169 N N 0.908 119.521 118.700 -0.145 0.000 2.109 169 N HA -0.107 4.634 4.740 0.001 0.000 0.188 169 N C 1.708 177.060 175.510 -0.263 0.000 1.034 169 N CA 1.087 54.029 53.050 -0.179 0.000 0.846 169 N CB -0.206 38.161 38.487 -0.200 0.000 1.010 169 N HN 0.245 nan 8.380 nan 0.000 0.425 170 K N 0.823 120.937 120.400 -0.477 0.000 2.296 170 K HA 0.092 4.412 4.320 0.001 0.000 0.200 170 K C 0.835 177.284 176.600 -0.253 0.000 1.048 170 K CA 0.684 56.697 56.287 -0.457 0.000 0.966 170 K CB 0.370 32.364 32.500 -0.843 0.000 0.754 170 K HN 0.084 nan 8.250 nan 0.000 0.466 171 K N 0.412 120.701 120.400 -0.185 0.000 2.533 171 K HA 0.123 4.444 4.320 0.001 0.000 0.202 171 K C -0.485 176.127 176.600 0.021 0.000 1.096 171 K CA -0.196 56.065 56.287 -0.044 0.000 1.056 171 K CB 0.578 33.089 32.500 0.017 0.000 0.890 171 K HN -0.024 nan 8.250 nan 0.000 0.552 172 N N 1.794 120.478 118.700 -0.027 0.000 2.727 172 N HA -0.216 4.524 4.740 0.001 0.000 0.249 172 N C 0.970 176.503 175.510 0.038 0.000 1.048 172 N CA 0.457 53.512 53.050 0.008 0.000 0.714 172 N CB -1.256 37.231 38.487 0.000 0.000 0.959 172 N HN 0.184 nan 8.380 nan 0.000 0.544 173 L N -0.602 120.604 121.223 -0.028 0.000 2.034 173 L HA -0.173 4.168 4.340 0.001 0.000 0.217 173 L C 0.320 177.030 176.870 -0.268 0.000 1.077 173 L CA 2.020 56.740 54.840 -0.200 0.000 0.769 173 L CB -0.184 41.574 42.059 -0.502 0.000 0.890 173 L HN 0.385 nan 8.230 nan 0.000 0.435 174 Y N -1.439 118.919 120.300 0.095 0.000 2.512 174 Y HA 0.610 5.160 4.550 0.000 0.000 0.348 174 Y C 0.091 176.038 175.900 0.077 0.000 0.990 174 Y CA -1.184 56.960 58.100 0.073 0.000 1.033 174 Y CB 1.483 39.975 38.460 0.053 0.000 1.259 174 Y HN -0.006 nan 8.280 nan 0.000 0.461 175 E N 0.809 121.154 120.200 0.243 0.000 2.433 175 E HA 0.211 4.561 4.350 0.001 0.000 0.273 175 E C -0.225 176.492 176.600 0.194 0.000 0.950 175 E CA -0.886 55.630 56.400 0.194 0.000 0.796 175 E CB 1.881 31.669 29.700 0.148 0.000 1.330 175 E HN 0.550 nan 8.360 nan 0.000 0.455 176 F N 2.226 122.224 119.950 0.081 0.000 2.039 176 F HA -0.256 4.272 4.527 0.001 0.000 0.296 176 F C 0.693 176.533 175.800 0.066 0.000 1.119 176 F CA 1.776 59.816 58.000 0.066 0.000 1.211 176 F CB 0.022 39.049 39.000 0.045 0.000 0.956 176 F HN 0.461 nan 8.300 nan 0.000 0.496 177 N N 0.328 118.993 118.700 -0.058 0.000 2.399 177 N HA 0.333 5.074 4.740 0.001 0.000 0.280 177 N C -0.350 175.162 175.510 0.004 0.000 1.008 177 N CA 0.431 53.382 53.050 -0.165 0.000 0.894 177 N CB 1.709 40.129 38.487 -0.112 0.000 1.273 177 N HN 0.407 nan 8.380 nan 0.000 0.486 178 S N 0.774 116.493 115.700 0.031 0.000 3.849 178 S HA -0.148 4.322 4.470 0.001 0.000 0.654 178 S C -0.649 174.027 174.600 0.126 0.000 1.808 178 S CA 0.409 58.667 58.200 0.097 0.000 1.951 178 S CB -1.058 62.175 63.200 0.055 0.000 0.330 178 S HN 1.357 nan 8.310 nan 0.000 1.627 179 S N 0.580 116.356 115.700 0.127 0.000 2.569 179 S HA 0.785 5.255 4.470 0.001 0.000 0.280 179 S C -2.298 172.313 174.600 0.019 0.000 1.111 179 S CA -0.644 57.629 58.200 0.121 0.000 0.887 179 S CB 1.658 64.991 63.200 0.221 0.000 1.095 179 S HN 0.465 nan 8.310 nan 0.000 0.476 180 P HA 0.029 nan 4.420 nan 0.000 0.216 180 P C -0.632 176.417 177.300 -0.418 0.000 1.150 180 P CA 1.237 64.121 63.100 -0.358 0.000 0.837 180 P CB -0.097 31.214 31.700 -0.647 0.000 0.786 181 Y N -1.220 119.081 120.300 0.003 0.000 2.320 181 Y HA 0.228 4.778 4.550 0.000 0.000 0.324 181 Y C 1.893 177.819 175.900 0.042 0.000 1.190 181 Y CA -0.634 57.472 58.100 0.010 0.000 1.215 181 Y CB 0.647 39.098 38.460 -0.016 0.000 1.221 181 Y HN -0.212 nan 8.280 nan 0.000 0.486 182 E N 1.053 121.372 120.200 0.199 0.000 2.042 182 E HA -0.019 4.331 4.350 0.001 0.000 0.189 182 E C 0.229 176.933 176.600 0.173 0.000 0.974 182 E CA 1.286 57.778 56.400 0.153 0.000 0.806 182 E CB 0.140 29.910 29.700 0.117 0.000 0.769 182 E HN 0.728 nan 8.360 nan 0.000 0.451 183 T N -3.065 111.590 114.554 0.168 0.000 2.887 183 T HA 0.809 5.160 4.350 0.001 0.000 0.292 183 T C -0.048 174.725 174.700 0.121 0.000 1.087 183 T CA -0.554 61.644 62.100 0.163 0.000 1.009 183 T CB 1.900 70.860 68.868 0.153 0.000 1.203 183 T HN 0.242 nan 8.240 nan 0.000 0.518 184 G N 0.588 109.467 108.800 0.133 0.000 2.691 184 G HA2 0.566 4.526 3.960 0.001 0.000 0.298 184 G HA3 0.566 4.526 3.960 0.001 0.000 0.298 184 G C -1.911 173.096 174.900 0.179 0.000 1.471 184 G CA -0.863 44.258 45.100 0.036 0.000 0.912 184 G HN 1.367 nan 8.290 nan 0.000 0.553 185 Y N 0.227 120.577 120.300 0.082 0.000 2.519 185 Y HA 0.788 5.339 4.550 0.002 0.000 0.336 185 Y C -1.234 174.743 175.900 0.130 0.000 1.089 185 Y CA -1.880 56.320 58.100 0.167 0.000 1.025 185 Y CB 1.504 40.058 38.460 0.157 0.000 1.318 185 Y HN 0.689 nan 8.280 nan 0.000 0.452 186 I N 4.376 125.155 120.570 0.349 0.000 2.359 186 I HA 0.480 4.650 4.170 0.001 0.000 0.294 186 I C -0.956 175.254 176.117 0.154 0.000 0.987 186 I CA -0.742 60.636 61.300 0.129 0.000 1.225 186 I CB 0.991 39.044 38.000 0.087 0.000 1.366 186 I HN 0.858 nan 8.210 nan 0.000 0.466 187 K N 7.022 127.419 120.400 -0.005 0.000 2.270 187 K HA 0.451 4.771 4.320 0.001 0.000 0.255 187 K C -1.882 174.482 176.600 -0.394 0.000 0.936 187 K CA -0.524 55.734 56.287 -0.047 0.000 0.809 187 K CB 1.251 33.795 32.500 0.073 0.000 1.131 187 K HN 0.457 nan 8.250 nan 0.000 0.427 188 F N 4.155 123.781 119.950 -0.540 0.000 2.436 188 F HA 0.433 4.960 4.527 -0.000 0.000 0.340 188 F C -0.298 175.304 175.800 -0.330 0.000 1.113 188 F CA -0.822 56.840 58.000 -0.564 0.000 1.022 188 F CB 1.240 39.582 39.000 -1.096 0.000 1.128 188 F HN 0.306 nan 8.300 nan 0.000 0.466 189 I N 2.985 123.548 120.570 -0.011 0.000 2.382 189 I HA 0.232 4.402 4.170 0.001 0.000 0.285 189 I C -0.168 176.001 176.117 0.086 0.000 1.007 189 I CA -0.465 60.859 61.300 0.040 0.000 1.142 189 I CB 1.146 39.145 38.000 -0.001 0.000 1.289 189 I HN 0.536 nan 8.210 nan 0.000 0.453 190 E N 4.291 124.572 120.200 0.135 0.000 2.349 190 E HA 0.120 4.470 4.350 0.001 0.000 0.262 190 E C 0.667 177.312 176.600 0.075 0.000 1.088 190 E CA -0.354 56.121 56.400 0.125 0.000 0.899 190 E CB 0.725 30.519 29.700 0.157 0.000 1.044 190 E HN 0.555 nan 8.360 nan 0.000 0.420 191 N N 1.490 120.226 118.700 0.060 0.000 2.635 191 N HA -0.179 4.561 4.740 0.001 0.000 0.191 191 N C 0.138 175.670 175.510 0.036 0.000 1.155 191 N CA 0.751 53.825 53.050 0.039 0.000 0.927 191 N CB -0.376 38.131 38.487 0.033 0.000 0.976 191 N HN 0.372 nan 8.380 nan 0.000 0.448 192 N N -1.700 117.026 118.700 0.044 0.000 2.275 192 N HA 0.285 5.025 4.740 0.001 0.000 0.236 192 N C 0.896 176.429 175.510 0.038 0.000 1.154 192 N CA -0.001 53.070 53.050 0.036 0.000 0.866 192 N CB 0.293 38.800 38.487 0.033 0.000 1.093 192 N HN 0.147 nan 8.380 nan 0.000 0.515 193 G N 0.114 108.940 108.800 0.042 0.000 2.155 193 G HA2 -0.378 3.582 3.960 0.001 0.000 0.257 193 G HA3 -0.378 3.582 3.960 0.001 0.000 0.257 193 G C -0.208 174.727 174.900 0.058 0.000 0.983 193 G CA 0.340 45.465 45.100 0.041 0.000 0.676 193 G HN 0.720 nan 8.290 nan 0.000 0.528 194 N N 0.698 119.447 118.700 0.081 0.000 2.455 194 N HA 0.619 5.359 4.740 0.001 0.000 0.280 194 N C 0.287 175.908 175.510 0.186 0.000 1.055 194 N CA 0.582 53.699 53.050 0.113 0.000 0.961 194 N CB 1.063 39.610 38.487 0.100 0.000 1.121 194 N HN 0.497 nan 8.380 nan 0.000 0.476 195 T N 0.079 114.759 114.554 0.209 0.000 2.916 195 T HA 0.807 5.157 4.350 0.001 0.000 0.292 195 T C -0.640 174.307 174.700 0.411 0.000 1.064 195 T CA -0.821 61.430 62.100 0.252 0.000 1.011 195 T CB 0.818 69.758 68.868 0.120 0.000 1.152 195 T HN 0.483 nan 8.240 nan 0.000 0.510 196 F N -1.466 118.541 119.950 0.096 0.000 2.744 196 F HA 0.790 5.316 4.527 -0.000 0.000 0.311 196 F C -2.062 173.760 175.800 0.037 0.000 1.144 196 F CA -1.447 56.557 58.000 0.007 0.000 0.938 196 F CB 1.141 40.071 39.000 -0.117 0.000 1.292 196 F HN 0.963 nan 8.300 nan 0.000 0.444 197 W N 0.777 122.012 121.300 -0.108 0.000 3.062 197 W HA 0.724 5.383 4.660 -0.001 0.000 0.336 197 W C -2.706 173.762 176.519 -0.084 0.000 1.224 197 W CA -1.966 55.252 57.345 -0.211 0.000 1.159 197 W CB 0.774 30.151 29.460 -0.138 0.000 1.454 197 W HN 0.788 nan 8.180 nan 0.000 0.569 198 Y N 0.970 121.444 120.300 0.291 0.000 2.446 198 Y HA 0.168 4.718 4.550 0.000 0.000 0.345 198 Y C 0.318 176.442 175.900 0.373 0.000 0.984 198 Y CA -1.132 57.043 58.100 0.126 0.000 1.058 198 Y CB 2.120 40.662 38.460 0.137 0.000 1.220 198 Y HN 0.250 nan 8.280 nan 0.000 0.455 199 D N 3.333 123.988 120.400 0.425 0.000 2.339 199 D HA 0.109 4.750 4.640 0.001 0.000 0.256 199 D C 0.273 176.827 176.300 0.425 0.000 1.214 199 D CA 0.176 54.420 54.000 0.408 0.000 0.877 199 D CB 1.120 41.985 40.800 0.109 0.000 1.111 199 D HN 0.642 nan 8.370 nan 0.000 0.478 200 M N 2.753 122.589 119.600 0.394 0.000 2.618 200 M HA 0.050 4.530 4.480 0.001 0.000 0.240 200 M C 0.202 176.697 176.300 0.324 0.000 1.123 200 M CA 0.457 55.982 55.300 0.375 0.000 1.060 200 M CB 0.216 32.965 32.600 0.248 0.000 1.535 200 M HN 0.196 nan 8.290 nan 0.000 0.507 201 M N 1.424 121.195 119.600 0.285 0.000 2.436 201 M HA 0.452 4.932 4.480 0.001 0.000 0.331 201 M C -2.371 174.054 176.300 0.209 0.000 1.135 201 M CA -2.697 52.720 55.300 0.195 0.000 0.987 201 M CB 1.108 33.853 32.600 0.243 0.000 1.687 201 M HN -0.243 nan 8.290 nan 0.000 0.445 202 P HA 0.183 nan 4.420 nan 0.000 0.269 202 P C -0.697 176.513 177.300 -0.150 0.000 1.215 202 P CA -0.228 62.705 63.100 -0.278 0.000 0.780 202 P CB 0.435 31.432 31.700 -1.171 0.000 0.898 203 A N 4.621 127.326 122.820 -0.192 0.000 2.386 203 A HA 0.395 4.716 4.320 0.001 0.000 0.246 203 A C -1.756 175.720 177.584 -0.180 0.000 1.089 203 A CA -1.136 50.540 52.037 -0.601 0.000 0.790 203 A CB -1.417 17.402 19.000 -0.302 0.000 1.042 203 A HN 0.490 nan 8.150 nan 0.000 0.497 204 P HA 0.418 nan 4.420 nan 0.000 0.271 204 P C 0.430 177.803 177.300 0.122 0.000 1.233 204 P CA 1.173 64.307 63.100 0.056 0.000 0.789 204 P CB 0.508 32.221 31.700 0.021 0.000 0.951 205 G N 1.517 110.397 108.800 0.134 0.000 2.373 205 G HA2 -0.069 3.891 3.960 0.001 0.000 0.634 205 G HA3 -0.069 3.891 3.960 0.001 0.000 0.634 205 G C -0.192 174.751 174.900 0.072 0.000 1.267 205 G CA 0.180 45.339 45.100 0.100 0.000 1.008 205 G HN 0.553 nan 8.290 nan 0.000 0.497 206 D N -0.444 119.974 120.400 0.030 0.000 2.360 206 D HA 0.247 4.887 4.640 0.001 0.000 0.210 206 D C 0.748 177.069 176.300 0.035 0.000 1.047 206 D CA 0.654 54.622 54.000 -0.055 0.000 0.854 206 D CB 0.329 41.099 40.800 -0.049 0.000 0.936 206 D HN 0.593 nan 8.370 nan 0.000 0.514 207 K N -0.437 120.069 120.400 0.177 0.000 2.318 207 K HA 0.464 4.784 4.320 0.001 0.000 0.249 207 K C -1.578 175.259 176.600 0.396 0.000 0.942 207 K CA -1.014 55.415 56.287 0.236 0.000 0.808 207 K CB 2.140 34.715 32.500 0.125 0.000 1.189 207 K HN -0.060 nan 8.250 nan 0.000 0.428 208 F N 2.487 122.546 119.950 0.182 0.000 2.403 208 F HA 0.224 4.751 4.527 0.000 0.000 0.355 208 F C -0.666 175.144 175.800 0.018 0.000 1.119 208 F CA -1.220 56.807 58.000 0.045 0.000 1.007 208 F CB 0.972 39.938 39.000 -0.058 0.000 1.194 208 F HN 0.407 nan 8.300 nan 0.000 0.443 209 D N 5.641 125.753 120.400 -0.482 0.000 2.422 209 D HA 0.093 4.734 4.640 0.001 0.000 0.227 209 D C 0.870 176.705 176.300 -0.776 0.000 1.190 209 D CA 0.302 54.035 54.000 -0.446 0.000 0.905 209 D CB 0.961 41.630 40.800 -0.220 0.000 1.034 209 D HN 0.775 nan 8.370 nan 0.000 0.507 210 Q N 1.299 120.660 119.800 -0.732 0.000 2.135 210 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 210 Q C 1.835 177.576 176.000 -0.432 0.000 0.981 210 Q CA 1.150 56.615 55.803 -0.563 0.000 0.856 210 Q CB 0.025 28.677 28.738 -0.143 0.000 0.902 210 Q HN 0.371 nan 8.270 nan 0.000 0.425 211 S N 0.619 116.023 115.700 -0.493 0.000 2.356 211 S HA -0.166 4.305 4.470 0.001 0.000 0.223 211 S C 1.805 176.198 174.600 -0.344 0.000 1.032 211 S CA 1.281 59.102 58.200 -0.631 0.000 1.005 211 S CB 0.049 63.025 63.200 -0.374 0.000 0.867 211 S HN 0.208 nan 8.310 nan 0.000 0.449 212 K N -0.799 119.439 120.400 -0.269 0.000 2.057 212 K HA -0.082 4.239 4.320 0.001 0.000 0.206 212 K C 2.035 178.461 176.600 -0.290 0.000 1.050 212 K CA 1.562 57.709 56.287 -0.234 0.000 0.935 212 K CB -0.387 32.022 32.500 -0.151 0.000 0.715 212 K HN 0.527 nan 8.250 nan 0.000 0.439 213 Y N 1.376 121.457 120.300 -0.366 0.000 2.114 213 Y HA -0.174 4.376 4.550 0.000 0.000 0.284 213 Y C 1.633 177.333 175.900 -0.333 0.000 1.143 213 Y CA 1.470 59.408 58.100 -0.269 0.000 1.135 213 Y CB -0.173 38.179 38.460 -0.179 0.000 0.980 213 Y HN -0.059 nan 8.280 nan 0.000 0.499 214 L N 0.048 121.058 121.223 -0.355 0.000 2.362 214 L HA -0.207 4.133 4.340 0.001 0.000 0.219 214 L C 2.535 178.904 176.870 -0.836 0.000 1.134 214 L CA 1.051 55.663 54.840 -0.379 0.000 0.807 214 L CB -0.473 41.635 42.059 0.081 0.000 0.927 214 L HN 0.414 nan 8.230 nan 0.000 0.447 215 M N 0.485 119.377 119.600 -1.180 0.000 2.267 215 M HA -0.264 4.216 4.480 0.001 0.000 0.263 215 M C 2.379 178.143 176.300 -0.892 0.000 1.063 215 M CA 1.634 55.984 55.300 -1.583 0.000 1.090 215 M CB -0.060 32.002 32.600 -0.896 0.000 1.392 215 M HN 0.375 nan 8.290 nan 0.000 0.422 216 M N -1.503 117.619 119.600 -0.797 0.000 2.346 216 M HA -0.215 4.265 4.480 0.001 0.000 0.263 216 M C 0.720 176.680 176.300 -0.566 0.000 1.064 216 M CA 1.709 56.591 55.300 -0.696 0.000 1.083 216 M CB -1.222 30.839 32.600 -0.898 0.000 1.399 216 M HN 0.226 nan 8.290 nan 0.000 0.435 217 Y N 1.282 121.330 120.300 -0.420 0.000 2.488 217 Y HA 0.093 4.644 4.550 0.001 0.000 0.319 217 Y C 1.904 177.747 175.900 -0.095 0.000 1.212 217 Y CA -0.177 57.792 58.100 -0.219 0.000 1.273 217 Y CB -0.887 37.517 38.460 -0.095 0.000 1.074 217 Y HN 0.499 nan 8.280 nan 0.000 0.503 218 N N 1.011 119.690 118.700 -0.034 0.000 2.084 218 N HA -0.203 4.537 4.740 0.001 0.000 0.190 218 N C 1.293 176.826 175.510 0.038 0.000 1.030 218 N CA 1.442 54.510 53.050 0.029 0.000 0.849 218 N CB -0.052 38.390 38.487 -0.074 0.000 1.012 218 N HN 0.488 nan 8.380 nan 0.000 0.423 219 D N -0.009 120.383 120.400 -0.012 0.000 2.384 219 D HA -0.165 4.475 4.640 0.001 0.000 0.222 219 D C 0.330 176.639 176.300 0.015 0.000 0.976 219 D CA 0.466 54.457 54.000 -0.014 0.000 0.915 219 D CB -0.709 40.053 40.800 -0.063 0.000 0.896 219 D HN 0.190 nan 8.370 nan 0.000 0.523 220 N N -0.510 118.212 118.700 0.038 0.000 2.708 220 N HA -0.216 4.524 4.740 0.001 0.000 0.249 220 N C -0.846 174.667 175.510 0.005 0.000 1.097 220 N CA 0.576 53.640 53.050 0.023 0.000 0.710 220 N CB -0.759 37.747 38.487 0.032 0.000 1.032 220 N HN 0.111 nan 8.380 nan 0.000 0.551 221 K N 1.012 121.407 120.400 -0.009 0.000 2.466 221 K HA 0.021 4.341 4.320 0.001 0.000 0.278 221 K C 0.103 176.679 176.600 -0.040 0.000 1.048 221 K CA 0.770 57.018 56.287 -0.065 0.000 1.088 221 K CB -0.280 32.133 32.500 -0.145 0.000 0.884 221 K HN 0.433 nan 8.250 nan 0.000 0.478 222 T N -0.042 114.489 114.554 -0.038 0.000 2.918 222 T HA 0.711 5.061 4.350 0.001 0.000 0.286 222 T C 0.120 174.821 174.700 0.003 0.000 1.026 222 T CA -0.886 61.205 62.100 -0.014 0.000 1.031 222 T CB 1.639 70.508 68.868 0.002 0.000 1.046 222 T HN 0.281 nan 8.240 nan 0.000 0.479 223 V N -1.307 118.624 119.914 0.028 0.000 3.159 223 V HA 0.704 4.824 4.120 0.001 0.000 0.308 223 V C -1.137 174.990 176.094 0.055 0.000 1.190 223 V CA -1.307 61.033 62.300 0.067 0.000 1.037 223 V CB 1.765 33.668 31.823 0.134 0.000 1.060 223 V HN 1.008 nan 8.190 nan 0.000 0.437 224 D N 1.598 122.035 120.400 0.062 0.000 2.336 224 D HA 0.329 4.969 4.640 0.001 0.000 0.249 224 D C 1.442 177.778 176.300 0.060 0.000 1.213 224 D CA 0.631 54.662 54.000 0.052 0.000 0.870 224 D CB 1.679 42.508 40.800 0.047 0.000 1.076 224 D HN 0.901 nan 8.370 nan 0.000 0.483 225 S N 3.876 119.612 115.700 0.060 0.000 2.400 225 S HA -0.289 4.181 4.470 0.001 0.000 0.232 225 S C 1.612 176.233 174.600 0.036 0.000 1.025 225 S CA 1.138 59.371 58.200 0.055 0.000 0.993 225 S CB -0.421 62.822 63.200 0.071 0.000 0.808 225 S HN 0.700 nan 8.310 nan 0.000 0.478 226 K N 1.349 121.780 120.400 0.052 0.000 2.432 226 K HA 0.113 4.434 4.320 0.001 0.000 0.196 226 K C 1.833 178.439 176.600 0.009 0.000 1.038 226 K CA 1.171 57.471 56.287 0.021 0.000 0.986 226 K CB -0.182 32.345 32.500 0.045 0.000 0.782 226 K HN 0.553 nan 8.250 nan 0.000 0.485 227 S N -0.310 115.403 115.700 0.021 0.000 2.593 227 S HA 0.106 4.576 4.470 0.001 0.000 0.235 227 S C 0.582 175.195 174.600 0.022 0.000 1.059 227 S CA -0.485 57.725 58.200 0.017 0.000 0.953 227 S CB 0.115 63.330 63.200 0.024 0.000 0.897 227 S HN 0.083 nan 8.310 nan 0.000 0.507 228 V N 3.110 123.049 119.914 0.041 0.000 2.901 228 V HA 0.262 4.383 4.120 0.001 0.000 0.307 228 V C -0.620 175.482 176.094 0.014 0.000 1.084 228 V CA 0.413 62.751 62.300 0.064 0.000 1.184 228 V CB 0.620 32.520 31.823 0.129 0.000 0.941 228 V HN 0.369 nan 8.190 nan 0.000 0.493 229 K N 6.703 127.102 120.400 -0.002 0.000 2.345 229 K HA 0.566 4.887 4.320 0.001 0.000 0.255 229 K C -1.036 175.469 176.600 -0.158 0.000 0.934 229 K CA -0.388 55.856 56.287 -0.072 0.000 0.801 229 K CB 2.170 34.639 32.500 -0.051 0.000 1.137 229 K HN 0.572 nan 8.250 nan 0.000 0.424 230 I N 1.896 122.315 120.570 -0.251 0.000 2.433 230 I HA 0.294 4.465 4.170 0.001 0.000 0.292 230 I C -0.218 175.727 176.117 -0.287 0.000 1.001 230 I CA -0.614 60.432 61.300 -0.424 0.000 1.119 230 I CB 1.857 39.521 38.000 -0.561 0.000 1.289 230 I HN 0.378 nan 8.210 nan 0.000 0.438 231 E N 4.965 125.021 120.200 -0.240 0.000 2.218 231 E HA 0.437 4.787 4.350 0.001 0.000 0.263 231 E C -1.385 175.196 176.600 -0.032 0.000 0.879 231 E CA -0.609 55.764 56.400 -0.045 0.000 0.762 231 E CB 3.023 32.791 29.700 0.114 0.000 1.166 231 E HN 0.224 nan 8.360 nan 0.000 0.415 232 V N 3.937 123.813 119.914 -0.062 0.000 2.328 232 V HA 0.196 4.316 4.120 0.001 0.000 0.278 232 V C -0.956 175.012 176.094 -0.211 0.000 1.021 232 V CA -0.684 61.550 62.300 -0.110 0.000 0.838 232 V CB 0.601 32.360 31.823 -0.106 0.000 0.999 232 V HN 0.641 nan 8.190 nan 0.000 0.447 233 H N 5.297 124.050 119.070 -0.529 0.000 2.641 233 H HA 0.611 5.168 4.556 0.001 0.000 0.295 233 H C -0.246 174.783 175.328 -0.499 0.000 1.070 233 H CA -0.213 55.484 56.048 -0.585 0.000 1.257 233 H CB 0.704 29.835 29.762 -1.052 0.000 1.393 233 H HN 0.494 nan 8.280 nan 0.000 0.464 234 L N 2.070 123.138 121.223 -0.259 0.000 2.331 234 L HA 0.705 5.045 4.340 0.001 0.000 0.268 234 L C 0.164 177.007 176.870 -0.045 0.000 1.015 234 L CA -0.907 53.787 54.840 -0.244 0.000 0.807 234 L CB 1.835 43.518 42.059 -0.626 0.000 1.293 234 L HN 0.634 nan 8.230 nan 0.000 0.451 235 T N -2.695 111.912 114.554 0.088 0.000 3.172 235 T HA 0.378 4.728 4.350 0.001 0.000 0.320 235 T C -0.459 174.367 174.700 0.210 0.000 1.085 235 T CA -0.798 61.388 62.100 0.143 0.000 1.052 235 T CB 1.350 70.275 68.868 0.095 0.000 1.107 235 T HN 0.669 nan 8.240 nan 0.000 0.458 236 T N 0.723 115.381 114.554 0.172 0.000 2.910 236 T HA 0.348 4.698 4.350 0.001 0.000 0.293 236 T C 1.368 176.105 174.700 0.062 0.000 1.015 236 T CA -0.845 61.307 62.100 0.086 0.000 1.094 236 T CB 1.508 70.384 68.868 0.013 0.000 0.968 236 T HN 0.848 nan 8.240 nan 0.000 0.521 237 K N 1.880 122.307 120.400 0.044 0.000 2.163 237 K HA -0.332 3.988 4.320 0.001 0.000 0.210 237 K C 1.345 177.966 176.600 0.036 0.000 1.048 237 K CA 2.671 58.984 56.287 0.043 0.000 0.928 237 K CB -0.162 32.356 32.500 0.031 0.000 0.716 237 K HN 0.899 nan 8.250 nan 0.000 0.459 238 N N -2.514 116.201 118.700 0.026 0.000 2.594 238 N HA 0.183 4.923 4.740 0.001 0.000 0.237 238 N C 0.431 175.955 175.510 0.023 0.000 1.057 238 N CA 0.256 53.320 53.050 0.022 0.000 0.883 238 N CB 0.953 39.447 38.487 0.013 0.000 1.538 238 N HN 0.194 nan 8.380 nan 0.000 0.451 239 G N 0.000 108.812 108.800 0.021 0.000 5.446 239 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 239 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 239 G CA 0.000 45.113 45.100 0.022 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925