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 1i4x_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPTPDE LHKSSEFTGT MGNMKYLYDD HYVSATKVMS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKDN DATA SEQUENCE XXXXTGGKTc MYGGITKHEG NHFDNGNLQN VLIRVYENKR 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 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 2 S N 1.343 117.077 115.700 0.057 0.000 4.045 2 S HA -0.150 4.320 4.470 0.001 0.000 0.485 2 S C -0.048 174.598 174.600 0.076 0.000 1.097 2 S CA 1.223 59.474 58.200 0.086 0.000 0.930 2 S CB -0.547 62.692 63.200 0.066 0.000 0.685 2 S HN 0.338 nan 8.310 nan 0.000 0.484 3 Q N 4.928 124.803 119.800 0.124 0.000 2.347 3 Q HA 0.715 5.055 4.340 0.001 0.000 0.271 3 Q C -2.896 173.224 176.000 0.200 0.000 1.064 3 Q CA -2.094 53.784 55.803 0.126 0.000 0.800 3 Q CB 1.735 30.522 28.738 0.082 0.000 1.304 3 Q HN 0.213 nan 8.270 nan 0.000 0.438 4 P HA 0.041 nan 4.420 nan 0.000 0.273 4 P C -0.786 176.587 177.300 0.122 0.000 1.258 4 P CA -0.045 63.122 63.100 0.113 0.000 0.802 4 P CB 0.385 32.127 31.700 0.071 0.000 1.040 5 D N -0.544 119.774 120.400 -0.136 0.000 2.312 5 D HA 0.304 4.944 4.640 0.001 0.000 0.248 5 D C -2.146 173.672 176.300 -0.805 0.000 1.086 5 D CA -1.477 52.165 54.000 -0.597 0.000 0.948 5 D CB -1.077 39.431 40.800 -0.487 0.000 1.162 5 D HN 0.149 nan 8.370 nan 0.000 0.446 6 P HA 0.017 nan 4.420 nan 0.000 0.264 6 P C -0.194 176.760 177.300 -0.575 0.000 1.183 6 P CA 0.288 62.616 63.100 -1.287 0.000 0.763 6 P CB 0.370 31.028 31.700 -1.736 0.000 0.807 7 T N 5.489 119.845 114.554 -0.330 0.000 2.910 7 T HA 0.163 4.513 4.350 0.001 0.000 0.293 7 T C -1.089 173.517 174.700 -0.157 0.000 1.015 7 T CA -1.281 60.713 62.100 -0.177 0.000 1.094 7 T CB 0.454 69.270 68.868 -0.085 0.000 0.968 7 T HN 0.346 nan 8.240 nan 0.000 0.521 8 P HA -0.096 nan 4.420 nan 0.000 0.210 8 P C -0.049 177.231 177.300 -0.034 0.000 1.185 8 P CA 1.192 64.254 63.100 -0.064 0.000 0.924 8 P CB 0.022 31.697 31.700 -0.042 0.000 0.786 9 D N 0.044 120.432 120.400 -0.019 0.000 2.435 9 D HA 0.138 4.778 4.640 0.001 0.000 0.230 9 D C 1.062 177.361 176.300 -0.000 0.000 1.215 9 D CA 0.494 54.496 54.000 0.004 0.000 0.947 9 D CB 0.275 41.081 40.800 0.009 0.000 1.048 9 D HN 0.413 nan 8.370 nan 0.000 0.512 10 E N 1.209 121.409 120.200 0.001 0.000 1.555 10 E HA -0.029 4.322 4.350 0.001 0.000 0.232 10 E C -0.141 176.444 176.600 -0.024 0.000 1.063 10 E CA -0.189 56.210 56.400 -0.002 0.000 1.393 10 E CB -0.291 29.398 29.700 -0.019 0.000 4.318 10 E HN 0.201 nan 8.360 nan 0.000 0.821 11 L N 2.810 124.015 121.223 -0.029 0.000 2.483 11 L HA 0.186 4.527 4.340 0.001 0.000 0.275 11 L C 0.255 177.164 176.870 0.066 0.000 1.220 11 L CA 0.273 55.111 54.840 -0.003 0.000 0.833 11 L CB 0.182 42.261 42.059 0.033 0.000 1.102 11 L HN 0.257 nan 8.230 nan 0.000 0.490 12 H N 1.335 120.505 119.070 0.165 0.000 2.610 12 H HA 0.183 4.739 4.556 0.001 0.000 0.336 12 H C -0.681 174.726 175.328 0.130 0.000 1.087 12 H CA -0.636 55.500 56.048 0.146 0.000 1.405 12 H CB 0.760 30.617 29.762 0.158 0.000 1.460 12 H HN 0.350 nan 8.280 nan 0.000 0.538 13 K N 1.232 121.783 120.400 0.252 0.000 2.307 13 K HA 0.115 4.436 4.320 0.001 0.000 0.263 13 K C 0.787 177.483 176.600 0.161 0.000 0.973 13 K CA -0.511 55.880 56.287 0.174 0.000 0.846 13 K CB 1.696 34.278 32.500 0.136 0.000 1.100 13 K HN 0.600 nan 8.250 nan 0.000 0.438 14 S N 0.673 116.461 115.700 0.147 0.000 2.419 14 S HA -0.228 4.243 4.470 0.001 0.000 0.235 14 S C 1.665 176.355 174.600 0.149 0.000 1.019 14 S CA 1.376 59.665 58.200 0.148 0.000 0.982 14 S CB -0.490 62.788 63.200 0.129 0.000 0.789 14 S HN 0.616 nan 8.310 nan 0.000 0.490 15 S N 1.079 116.844 115.700 0.107 0.000 2.603 15 S HA 0.089 4.560 4.470 0.001 0.000 0.229 15 S C 1.288 175.931 174.600 0.071 0.000 0.972 15 S CA 0.325 58.570 58.200 0.075 0.000 0.935 15 S CB -0.341 62.892 63.200 0.054 0.000 0.769 15 S HN 0.675 nan 8.310 nan 0.000 0.536 16 E N -0.312 119.952 120.200 0.107 0.000 2.489 16 E HA 0.263 4.613 4.350 0.001 0.000 0.204 16 E C -0.383 176.283 176.600 0.112 0.000 1.006 16 E CA -0.298 56.159 56.400 0.094 0.000 0.936 16 E CB 0.338 30.103 29.700 0.110 0.000 1.002 16 E HN 0.676 nan 8.360 nan 0.000 0.488 17 F N 1.784 121.723 119.950 -0.018 0.000 2.399 17 F HA 0.202 4.729 4.527 0.001 0.000 0.334 17 F C 0.300 176.074 175.800 -0.044 0.000 1.097 17 F CA -0.135 57.839 58.000 -0.044 0.000 1.076 17 F CB 1.294 40.242 39.000 -0.086 0.000 1.162 17 F HN -0.248 nan 8.300 nan 0.000 0.495 18 T N 1.435 115.445 114.554 -0.905 0.000 3.633 18 T HA 0.383 4.734 4.350 0.001 0.000 0.278 18 T C 0.003 174.263 174.700 -0.734 0.000 0.991 18 T CA -0.121 61.603 62.100 -0.626 0.000 1.036 18 T CB 0.039 68.732 68.868 -0.292 0.000 1.148 18 T HN 0.876 nan 8.240 nan 0.000 0.501 19 G N 1.318 109.347 108.800 -1.284 0.000 4.566 19 G HA2 0.482 4.442 3.960 0.001 0.000 0.276 19 G HA3 0.482 4.442 3.960 0.001 0.000 0.276 19 G C -0.146 174.627 174.900 -0.212 0.000 1.248 19 G CA -0.665 44.066 45.100 -0.615 0.000 0.858 19 G HN 0.534 nan 8.290 nan 0.000 0.549 20 T N -0.045 114.401 114.554 -0.181 0.000 2.340 20 T HA -0.283 4.067 4.350 0.001 0.000 0.534 20 T C 1.072 175.670 174.700 -0.170 0.000 0.845 20 T CA 0.691 62.631 62.100 -0.268 0.000 2.838 20 T CB -1.023 67.593 68.868 -0.421 0.000 1.755 20 T HN 0.499 nan 8.240 nan 0.000 0.500 21 M N 2.286 121.798 119.600 -0.146 0.000 2.549 21 M HA 0.166 4.646 4.480 0.001 0.000 0.260 21 M C 2.096 178.129 176.300 -0.445 0.000 1.076 21 M CA 2.120 57.280 55.300 -0.234 0.000 1.090 21 M CB -0.642 31.911 32.600 -0.077 0.000 1.418 21 M HN 0.788 nan 8.290 nan 0.000 0.486 22 G N 0.127 108.551 108.800 -0.627 0.000 2.442 22 G HA2 -0.254 3.706 3.960 0.001 0.000 0.219 22 G HA3 -0.254 3.706 3.960 0.001 0.000 0.219 22 G C 1.423 175.628 174.900 -1.158 0.000 1.141 22 G CA 0.909 45.547 45.100 -0.770 0.000 0.763 22 G HN 0.487 nan 8.290 nan 0.000 0.554 23 N N 0.024 118.168 118.700 -0.927 0.000 2.364 23 N HA -0.080 4.660 4.740 0.001 0.000 0.183 23 N C 1.989 177.221 175.510 -0.463 0.000 1.022 23 N CA 1.279 53.904 53.050 -0.708 0.000 0.883 23 N CB -0.180 38.224 38.487 -0.138 0.000 0.965 23 N HN 0.402 nan 8.380 nan 0.000 0.438 24 M N 0.988 120.170 119.600 -0.698 0.000 2.287 24 M HA 0.058 4.538 4.480 0.001 0.000 0.266 24 M C 1.805 177.720 176.300 -0.643 0.000 1.079 24 M CA 1.384 56.151 55.300 -0.888 0.000 1.146 24 M CB -0.117 31.608 32.600 -1.457 0.000 1.374 24 M HN -0.164 nan 8.290 nan 0.000 0.435 25 K N -0.511 119.559 120.400 -0.550 0.000 2.063 25 K HA -0.208 4.112 4.320 0.001 0.000 0.208 25 K C 1.953 178.574 176.600 0.035 0.000 1.048 25 K CA 2.124 58.317 56.287 -0.157 0.000 0.928 25 K CB -0.549 31.948 32.500 -0.005 0.000 0.713 25 K HN 0.574 nan 8.250 nan 0.000 0.442 26 Y N 0.099 120.365 120.300 -0.057 0.000 2.241 26 Y HA -0.256 4.294 4.550 0.001 0.000 0.286 26 Y C 2.097 177.783 175.900 -0.357 0.000 1.166 26 Y CA -0.038 58.002 58.100 -0.100 0.000 1.203 26 Y CB -0.030 38.386 38.460 -0.072 0.000 0.977 26 Y HN 0.079 nan 8.280 nan 0.000 0.529 27 L N -1.635 119.438 121.223 -0.251 0.000 2.217 27 L HA -0.177 4.164 4.340 0.001 0.000 0.211 27 L C 1.202 177.822 176.870 -0.415 0.000 1.107 27 L CA 1.667 56.208 54.840 -0.499 0.000 0.783 27 L CB -0.932 40.833 42.059 -0.490 0.000 0.919 27 L HN 0.291 nan 8.230 nan 0.000 0.442 28 Y N -2.752 117.678 120.300 0.216 0.000 2.426 28 Y HA 0.204 4.755 4.550 0.001 0.000 0.249 28 Y C 0.626 176.720 175.900 0.324 0.000 1.103 28 Y CA -1.026 57.265 58.100 0.319 0.000 1.256 28 Y CB 0.472 39.134 38.460 0.337 0.000 1.208 28 Y HN -0.038 nan 8.280 nan 0.000 0.519 29 D N 1.525 122.162 120.400 0.394 0.000 2.336 29 D HA 0.038 4.678 4.640 0.001 0.000 0.249 29 D C -0.359 176.151 176.300 0.350 0.000 1.213 29 D CA 0.059 54.262 54.000 0.339 0.000 0.870 29 D CB 0.158 41.130 40.800 0.287 0.000 1.076 29 D HN 0.149 nan 8.370 nan 0.000 0.483 30 D N 2.840 123.445 120.400 0.342 0.000 2.779 30 D HA -0.285 4.355 4.640 0.001 0.000 0.223 30 D C -1.228 175.317 176.300 0.409 0.000 1.227 30 D CA 0.952 55.169 54.000 0.363 0.000 0.653 30 D CB -0.823 40.126 40.800 0.249 0.000 0.973 30 D HN 0.453 nan 8.370 nan 0.000 0.402 31 H N 1.307 120.617 119.070 0.401 0.000 3.108 31 H HA 0.480 5.036 4.556 0.001 0.000 0.329 31 H C -1.084 174.468 175.328 0.373 0.000 0.978 31 H CA -0.520 55.694 56.048 0.278 0.000 1.413 31 H CB 0.456 30.340 29.762 0.204 0.000 1.670 31 H HN 0.243 nan 8.280 nan 0.000 0.512 32 Y N 1.410 121.450 120.300 -0.434 0.000 2.814 32 Y HA 0.472 5.022 4.550 0.001 0.000 0.348 32 Y C -2.248 173.422 175.900 -0.384 0.000 1.245 32 Y CA -1.154 56.704 58.100 -0.403 0.000 1.086 32 Y CB 0.476 38.723 38.460 -0.356 0.000 1.373 32 Y HN 0.128 nan 8.280 nan 0.000 0.451 33 V N 1.566 121.293 119.914 -0.310 0.000 2.513 33 V HA 0.709 4.829 4.120 0.001 0.000 0.299 33 V C -0.660 175.289 176.094 -0.242 0.000 1.035 33 V CA -0.496 61.636 62.300 -0.281 0.000 0.889 33 V CB 1.625 33.272 31.823 -0.294 0.000 0.988 33 V HN 0.740 nan 8.190 nan 0.000 0.440 34 S N 2.831 118.444 115.700 -0.145 0.000 2.672 34 S HA 0.818 5.289 4.470 0.001 0.000 0.291 34 S C -0.580 174.025 174.600 0.008 0.000 1.145 34 S CA -0.220 57.957 58.200 -0.038 0.000 1.013 34 S CB 1.306 64.548 63.200 0.070 0.000 1.017 34 S HN 1.097 nan 8.310 nan 0.000 0.487 35 A N 3.147 125.977 122.820 0.017 0.000 2.371 35 A HA 0.693 5.013 4.320 0.001 0.000 0.311 35 A C 0.681 178.305 177.584 0.067 0.000 1.068 35 A CA -0.439 51.611 52.037 0.022 0.000 0.744 35 A CB 1.541 20.516 19.000 -0.041 0.000 1.239 35 A HN 0.651 nan 8.150 nan 0.000 0.435 36 T N 0.424 115.023 114.554 0.075 0.000 2.953 36 T HA 0.174 4.525 4.350 0.001 0.000 0.247 36 T C 0.687 175.432 174.700 0.075 0.000 1.029 36 T CA 1.250 63.411 62.100 0.100 0.000 1.144 36 T CB -0.144 68.776 68.868 0.086 0.000 0.870 36 T HN 0.573 nan 8.240 nan 0.000 0.446 37 K N 1.589 122.006 120.400 0.029 0.000 3.157 37 K HA 0.393 4.713 4.320 0.001 0.000 0.173 37 K C -1.519 175.116 176.600 0.058 0.000 1.127 37 K CA -0.156 56.128 56.287 -0.006 0.000 0.849 37 K CB 1.596 34.004 32.500 -0.154 0.000 1.038 37 K HN 0.041 nan 8.250 nan 0.000 0.603 38 V N 1.372 121.364 119.914 0.131 0.000 2.713 38 V HA 0.498 4.618 4.120 0.001 0.000 0.307 38 V C 0.076 176.352 176.094 0.303 0.000 1.052 38 V CA -0.822 61.611 62.300 0.221 0.000 0.967 38 V CB 1.848 33.863 31.823 0.320 0.000 1.019 38 V HN 0.500 nan 8.190 nan 0.000 0.459 39 M N 2.288 121.994 119.600 0.176 0.000 2.535 39 M HA 0.452 4.933 4.480 0.001 0.000 0.314 39 M C -0.089 176.045 176.300 -0.278 0.000 1.153 39 M CA -0.432 54.897 55.300 0.048 0.000 0.924 39 M CB 2.439 35.053 32.600 0.022 0.000 1.710 39 M HN 0.851 nan 8.290 nan 0.000 0.451 40 S N 2.208 117.583 115.700 -0.542 0.000 2.546 40 S HA 0.120 4.591 4.470 0.001 0.000 0.290 40 S C 0.616 175.009 174.600 -0.345 0.000 1.290 40 S CA -0.690 57.054 58.200 -0.759 0.000 1.069 40 S CB 0.859 63.737 63.200 -0.537 0.000 0.846 40 S HN 0.620 nan 8.310 nan 0.000 0.495 41 V N 1.390 121.126 119.914 -0.297 0.000 3.125 41 V HA 0.152 4.272 4.120 0.001 0.000 0.249 41 V C 0.461 176.504 176.094 -0.085 0.000 1.113 41 V CA 1.413 63.635 62.300 -0.130 0.000 1.106 41 V CB 0.048 31.829 31.823 -0.071 0.000 0.768 41 V HN 1.006 nan 8.190 nan 0.000 0.468 42 D N -1.520 118.823 120.400 -0.095 0.000 2.779 42 D HA 0.411 5.052 4.640 0.001 0.000 0.331 42 D C -1.503 174.777 176.300 -0.033 0.000 1.331 42 D CA -0.536 53.443 54.000 -0.034 0.000 0.866 42 D CB 1.479 42.292 40.800 0.022 0.000 1.409 42 D HN 0.062 nan 8.370 nan 0.000 0.486 43 K N 0.402 120.811 120.400 0.015 0.000 2.557 43 K HA 0.303 4.623 4.320 0.001 0.000 0.257 43 K C -0.554 176.105 176.600 0.099 0.000 0.933 43 K CA -0.635 55.663 56.287 0.018 0.000 0.820 43 K CB 2.147 34.630 32.500 -0.027 0.000 1.330 43 K HN 0.240 nan 8.250 nan 0.000 0.432 44 F N 2.144 122.060 119.950 -0.057 0.000 2.208 44 F HA 0.318 4.845 4.527 0.001 0.000 0.282 44 F C -0.025 175.739 175.800 -0.060 0.000 1.071 44 F CA 0.791 58.789 58.000 -0.003 0.000 1.228 44 F CB 0.276 39.310 39.000 0.057 0.000 1.088 44 F HN 0.329 nan 8.300 nan 0.000 0.512 45 L N -0.222 120.760 121.223 -0.401 0.000 2.331 45 L HA 0.527 4.867 4.340 0.001 0.000 0.268 45 L C 1.636 178.268 176.870 -0.397 0.000 1.015 45 L CA 0.011 54.522 54.840 -0.548 0.000 0.807 45 L CB 0.626 42.298 42.059 -0.646 0.000 1.293 45 L HN 0.248 nan 8.230 nan 0.000 0.451 46 A N 0.326 122.964 122.820 -0.303 0.000 1.948 46 A HA -0.229 4.091 4.320 0.001 0.000 0.220 46 A C 1.512 179.037 177.584 -0.099 0.000 1.177 46 A CA 2.182 54.132 52.037 -0.147 0.000 0.636 46 A CB -1.161 17.810 19.000 -0.049 0.000 0.815 46 A HN 0.950 nan 8.150 nan 0.000 0.449 47 H N -0.706 118.365 119.070 0.002 0.000 2.524 47 H HA 0.432 4.989 4.556 0.001 0.000 0.280 47 H C -0.453 174.899 175.328 0.041 0.000 1.018 47 H CA -0.135 55.931 56.048 0.030 0.000 1.165 47 H CB -0.506 29.280 29.762 0.040 0.000 1.411 47 H HN 0.594 nan 8.280 nan 0.000 0.569 48 D N -0.074 120.269 120.400 -0.095 0.000 2.477 48 D HA 0.440 5.080 4.640 0.001 0.000 0.234 48 D C -0.879 175.418 176.300 -0.005 0.000 1.048 48 D CA -0.954 53.038 54.000 -0.012 0.000 0.959 48 D CB 1.783 42.537 40.800 -0.077 0.000 1.408 48 D HN -0.019 nan 8.370 nan 0.000 0.496 49 L N 0.228 121.472 121.223 0.035 0.000 2.401 49 L HA 0.525 4.866 4.340 0.001 0.000 0.266 49 L C -0.540 176.351 176.870 0.035 0.000 0.991 49 L CA -0.855 53.997 54.840 0.020 0.000 0.818 49 L CB 1.453 43.571 42.059 0.099 0.000 1.321 49 L HN 0.650 nan 8.230 nan 0.000 0.413 50 I N 2.281 122.816 120.570 -0.058 0.000 2.378 50 I HA 0.408 4.578 4.170 0.001 0.000 0.291 50 I C -1.030 175.049 176.117 -0.062 0.000 0.992 50 I CA -0.681 60.626 61.300 0.011 0.000 1.154 50 I CB 1.493 39.518 38.000 0.042 0.000 1.315 50 I HN 0.358 nan 8.210 nan 0.000 0.448 51 Y N 3.466 123.758 120.300 -0.014 0.000 2.446 51 Y HA 0.334 4.884 4.550 0.001 0.000 0.338 51 Y C 0.336 176.248 175.900 0.020 0.000 1.055 51 Y CA -1.066 57.035 58.100 0.002 0.000 1.101 51 Y CB 1.130 39.583 38.460 -0.011 0.000 1.221 51 Y HN 0.417 nan 8.280 nan 0.000 0.460 52 N N 2.873 121.663 118.700 0.150 0.000 3.124 52 N HA 0.269 5.010 4.740 0.001 0.000 0.284 52 N C -1.243 174.346 175.510 0.132 0.000 1.209 52 N CA 0.101 53.220 53.050 0.114 0.000 1.149 52 N CB -0.403 38.125 38.487 0.069 0.000 1.434 52 N HN 0.448 nan 8.380 nan 0.000 0.529 53 I N -0.089 120.574 120.570 0.154 0.000 2.330 53 I HA 0.206 4.376 4.170 0.001 0.000 0.289 53 I C 0.704 176.953 176.117 0.220 0.000 1.001 53 I CA -0.560 60.833 61.300 0.154 0.000 1.193 53 I CB 1.276 39.344 38.000 0.115 0.000 1.345 53 I HN 0.121 nan 8.210 nan 0.000 0.461 54 S N 3.924 119.702 115.700 0.131 0.000 2.632 54 S HA 0.101 4.572 4.470 0.001 0.000 0.267 54 S C -0.072 174.485 174.600 -0.072 0.000 1.276 54 S CA -0.543 57.687 58.200 0.049 0.000 0.998 54 S CB 0.867 64.064 63.200 -0.006 0.000 0.953 54 S HN 0.609 nan 8.310 nan 0.000 0.547 55 D N 2.352 122.528 120.400 -0.372 0.000 2.402 55 D HA 0.081 4.722 4.640 0.001 0.000 0.235 55 D C 1.258 177.390 176.300 -0.281 0.000 1.226 55 D CA -0.304 53.322 54.000 -0.623 0.000 0.918 55 D CB 0.640 40.892 40.800 -0.914 0.000 1.043 55 D HN 0.576 nan 8.370 nan 0.000 0.506 56 K N 3.772 124.068 120.400 -0.174 0.000 2.228 56 K HA -0.209 4.111 4.320 0.001 0.000 0.205 56 K C 0.687 177.219 176.600 -0.112 0.000 1.045 56 K CA 1.161 57.385 56.287 -0.105 0.000 0.931 56 K CB 0.022 32.482 32.500 -0.066 0.000 0.727 56 K HN 0.327 nan 8.250 nan 0.000 0.458 57 K N 0.628 120.936 120.400 -0.152 0.000 2.558 57 K HA 0.151 4.471 4.320 0.001 0.000 0.191 57 K C 1.601 178.123 176.600 -0.130 0.000 1.085 57 K CA 0.594 56.805 56.287 -0.126 0.000 1.163 57 K CB -0.148 32.276 32.500 -0.128 0.000 1.559 57 K HN 0.193 nan 8.250 nan 0.000 0.466 58 L N -0.398 120.737 121.223 -0.146 0.000 2.912 58 L HA 0.422 4.762 4.340 0.001 0.000 0.240 58 L C -0.872 175.898 176.870 -0.167 0.000 1.262 58 L CA -0.556 54.205 54.840 -0.132 0.000 1.058 58 L CB -0.106 41.892 42.059 -0.102 0.000 1.383 58 L HN 0.165 nan 8.230 nan 0.000 0.512 59 K N 0.687 120.954 120.400 -0.222 0.000 3.311 59 K HA -0.260 4.061 4.320 0.001 0.000 0.270 59 K C 0.367 176.824 176.600 -0.238 0.000 0.927 59 K CA 1.051 57.191 56.287 -0.246 0.000 0.706 59 K CB -2.256 30.153 32.500 -0.153 0.000 1.418 59 K HN 0.714 nan 8.250 nan 0.000 0.459 60 N N -0.536 117.980 118.700 -0.307 0.000 2.463 60 N HA 0.030 4.771 4.740 0.001 0.000 0.181 60 N C -0.020 175.480 175.510 -0.015 0.000 1.078 60 N CA 0.779 53.729 53.050 -0.167 0.000 0.902 60 N CB 0.117 38.538 38.487 -0.110 0.000 0.970 60 N HN 0.651 nan 8.380 nan 0.000 0.451 61 Y N -3.905 116.412 120.300 0.029 0.000 2.592 61 Y HA 0.453 5.003 4.550 0.001 0.000 0.334 61 Y C -1.080 174.825 175.900 0.008 0.000 1.136 61 Y CA -1.161 56.963 58.100 0.039 0.000 1.042 61 Y CB 1.160 39.673 38.460 0.089 0.000 1.325 61 Y HN -0.247 nan 8.280 nan 0.000 0.457 62 D N 0.862 121.410 120.400 0.247 0.000 2.520 62 D HA 0.130 4.771 4.640 0.001 0.000 0.223 62 D C -0.722 175.687 176.300 0.182 0.000 1.186 62 D CA 0.213 54.316 54.000 0.171 0.000 0.821 62 D CB 0.842 41.684 40.800 0.070 0.000 1.072 62 D HN 0.483 nan 8.370 nan 0.000 0.518 63 K N 1.317 121.831 120.400 0.190 0.000 2.471 63 K HA 0.503 4.823 4.320 0.001 0.000 0.252 63 K C -0.938 175.719 176.600 0.095 0.000 0.938 63 K CA -0.644 55.731 56.287 0.146 0.000 0.796 63 K CB 3.508 36.091 32.500 0.139 0.000 1.161 63 K HN -0.251 nan 8.250 nan 0.000 0.425 64 V N 2.994 122.939 119.914 0.052 0.000 2.444 64 V HA 0.284 4.405 4.120 0.001 0.000 0.294 64 V C -0.316 175.741 176.094 -0.063 0.000 1.022 64 V CA -0.821 61.420 62.300 -0.098 0.000 0.850 64 V CB 1.665 33.357 31.823 -0.219 0.000 0.992 64 V HN 0.628 nan 8.190 nan 0.000 0.426 65 K N 2.836 123.088 120.400 -0.248 0.000 2.240 65 K HA 0.582 4.903 4.320 0.001 0.000 0.271 65 K C -0.525 175.873 176.600 -0.338 0.000 1.018 65 K CA -0.194 55.832 56.287 -0.435 0.000 0.874 65 K CB 1.445 33.219 32.500 -1.210 0.000 1.098 65 K HN 0.721 nan 8.250 nan 0.000 0.458 66 T N 3.068 117.515 114.554 -0.179 0.000 2.824 66 T HA 0.277 4.627 4.350 0.001 0.000 0.282 66 T C -1.049 173.603 174.700 -0.081 0.000 0.993 66 T CA -0.657 61.345 62.100 -0.164 0.000 0.967 66 T CB 0.919 69.715 68.868 -0.120 0.000 0.960 66 T HN 0.649 nan 8.240 nan 0.000 0.441 67 E N 3.648 123.785 120.200 -0.105 0.000 2.231 67 E HA 0.552 4.903 4.350 0.001 0.000 0.277 67 E C -0.576 176.140 176.600 0.194 0.000 0.999 67 E CA -0.671 55.791 56.400 0.103 0.000 0.827 67 E CB 1.724 31.507 29.700 0.137 0.000 1.101 67 E HN 0.522 nan 8.360 nan 0.000 0.393 68 L N 2.430 123.788 121.223 0.225 0.000 2.319 68 L HA 0.224 4.565 4.340 0.001 0.000 0.267 68 L C 0.949 177.891 176.870 0.120 0.000 1.011 68 L CA -0.800 54.142 54.840 0.170 0.000 0.818 68 L CB 0.967 43.125 42.059 0.165 0.000 1.316 68 L HN 0.492 nan 8.230 nan 0.000 0.432 69 L N 1.709 122.972 121.223 0.067 0.000 2.197 69 L HA -0.164 4.177 4.340 0.001 0.000 0.215 69 L C 0.400 177.261 176.870 -0.014 0.000 1.095 69 L CA 1.829 56.668 54.840 -0.001 0.000 0.764 69 L CB -0.944 41.113 42.059 -0.004 0.000 0.897 69 L HN 1.021 nan 8.230 nan 0.000 0.436 70 N N -4.904 113.831 118.700 0.058 0.000 3.356 70 N HA 0.032 4.772 4.740 0.001 0.000 0.246 70 N C 0.210 175.797 175.510 0.128 0.000 1.480 70 N CA -0.057 53.043 53.050 0.083 0.000 0.877 70 N CB 0.113 38.622 38.487 0.036 0.000 1.431 70 N HN -0.105 nan 8.380 nan 0.000 0.500 71 E N -0.498 119.768 120.200 0.109 0.000 2.204 71 E HA -0.144 4.207 4.350 0.001 0.000 0.195 71 E C 0.266 176.898 176.600 0.053 0.000 0.990 71 E CA 1.755 58.203 56.400 0.079 0.000 0.821 71 E CB -0.212 29.519 29.700 0.050 0.000 0.750 71 E HN 0.566 nan 8.360 nan 0.000 0.477 72 D N -0.426 119.999 120.400 0.042 0.000 2.183 72 D HA -0.086 4.555 4.640 0.001 0.000 0.203 72 D C 1.544 177.862 176.300 0.030 0.000 0.969 72 D CA 0.551 54.564 54.000 0.022 0.000 0.842 72 D CB -0.067 40.739 40.800 0.010 0.000 0.957 72 D HN 0.210 nan 8.370 nan 0.000 0.484 73 L N 0.300 121.565 121.223 0.069 0.000 2.179 73 L HA 0.135 4.475 4.340 0.001 0.000 0.208 73 L C 2.012 178.992 176.870 0.183 0.000 1.096 73 L CA 1.025 55.940 54.840 0.125 0.000 0.779 73 L CB -0.698 41.454 42.059 0.156 0.000 0.922 73 L HN -0.045 nan 8.230 nan 0.000 0.443 74 A N -0.894 122.014 122.820 0.148 0.000 1.898 74 A HA -0.189 4.131 4.320 0.001 0.000 0.216 74 A C 2.316 179.959 177.584 0.098 0.000 1.181 74 A CA 1.492 53.619 52.037 0.150 0.000 0.620 74 A CB -0.395 18.670 19.000 0.108 0.000 0.819 74 A HN 0.373 nan 8.150 nan 0.000 0.442 75 K N -0.234 120.193 120.400 0.045 0.000 2.044 75 K HA -0.233 4.087 4.320 0.001 0.000 0.210 75 K C 2.219 178.801 176.600 -0.029 0.000 1.049 75 K CA 1.901 58.191 56.287 0.005 0.000 0.927 75 K CB -0.204 32.289 32.500 -0.012 0.000 0.713 75 K HN 0.536 nan 8.250 nan 0.000 0.443 76 K N -0.001 120.350 120.400 -0.081 0.000 2.152 76 K HA -0.182 4.138 4.320 0.001 0.000 0.206 76 K C 1.496 177.881 176.600 -0.359 0.000 1.048 76 K CA 1.525 57.662 56.287 -0.250 0.000 0.933 76 K CB 0.014 32.292 32.500 -0.370 0.000 0.721 76 K HN 0.161 nan 8.250 nan 0.000 0.447 77 Y N 0.419 120.746 120.300 0.044 0.000 2.509 77 Y HA 0.138 4.689 4.550 0.001 0.000 0.270 77 Y C 0.542 176.480 175.900 0.064 0.000 1.103 77 Y CA -0.130 58.012 58.100 0.070 0.000 1.278 77 Y CB 0.219 38.743 38.460 0.106 0.000 1.087 77 Y HN -0.097 nan 8.280 nan 0.000 0.542 78 K N 1.253 121.734 120.400 0.134 0.000 2.382 78 K HA 0.007 4.327 4.320 0.001 0.000 0.275 78 K C 0.430 177.049 176.600 0.031 0.000 1.009 78 K CA 0.676 56.991 56.287 0.048 0.000 0.970 78 K CB -0.031 32.474 32.500 0.008 0.000 0.934 78 K HN 0.300 nan 8.250 nan 0.000 0.479 79 D N 0.479 120.886 120.400 0.012 0.000 2.202 79 D HA -0.151 4.490 4.640 0.001 0.000 0.165 79 D C -0.764 175.563 176.300 0.045 0.000 1.170 79 D CA 1.079 55.088 54.000 0.014 0.000 1.110 79 D CB -0.268 40.535 40.800 0.003 0.000 1.160 79 D HN 0.654 nan 8.370 nan 0.000 0.496 80 E N 0.893 121.148 120.200 0.091 0.000 2.277 80 E HA 0.389 4.740 4.350 0.001 0.000 0.274 80 E C 0.235 176.934 176.600 0.165 0.000 1.022 80 E CA -0.439 56.038 56.400 0.129 0.000 0.853 80 E CB 1.794 31.600 29.700 0.177 0.000 1.086 80 E HN -0.010 nan 8.360 nan 0.000 0.397 81 V N 2.715 122.716 119.914 0.146 0.000 2.508 81 V HA 0.239 4.359 4.120 0.001 0.000 0.281 81 V C 0.525 176.735 176.094 0.193 0.000 1.041 81 V CA -0.441 61.949 62.300 0.150 0.000 1.016 81 V CB 0.546 32.438 31.823 0.116 0.000 0.984 81 V HN 0.458 nan 8.190 nan 0.000 0.478 82 V N 0.943 120.978 119.914 0.202 0.000 3.078 82 V HA 0.751 4.872 4.120 0.001 0.000 0.311 82 V C -1.234 174.932 176.094 0.119 0.000 1.138 82 V CA -0.983 61.417 62.300 0.166 0.000 1.007 82 V CB 2.458 34.366 31.823 0.142 0.000 1.045 82 V HN 0.646 nan 8.190 nan 0.000 0.432 83 D N 1.489 121.954 120.400 0.108 0.000 2.168 83 D HA 0.726 5.367 4.640 0.001 0.000 0.246 83 D C -0.529 175.784 176.300 0.022 0.000 1.050 83 D CA -0.091 53.982 54.000 0.121 0.000 0.857 83 D CB 1.998 42.928 40.800 0.217 0.000 1.169 83 D HN 0.595 nan 8.370 nan 0.000 0.453 84 V N 2.590 122.501 119.914 -0.004 0.000 2.604 84 V HA 0.467 4.587 4.120 0.001 0.000 0.305 84 V C -1.290 174.846 176.094 0.070 0.000 1.043 84 V CA -0.794 61.463 62.300 -0.072 0.000 0.888 84 V CB 1.742 33.410 31.823 -0.259 0.000 0.995 84 V HN 0.479 nan 8.190 nan 0.000 0.429 85 Y N 2.702 122.965 120.300 -0.062 0.000 2.287 85 Y HA 0.708 5.258 4.550 0.001 0.000 0.325 85 Y C 0.026 175.907 175.900 -0.032 0.000 1.139 85 Y CA -0.130 57.969 58.100 -0.000 0.000 1.167 85 Y CB 1.676 40.149 38.460 0.022 0.000 1.158 85 Y HN 0.826 nan 8.280 nan 0.000 0.434 86 G N 1.290 110.117 108.800 0.045 0.000 2.749 86 G HA2 0.500 4.460 3.960 0.001 0.000 0.300 86 G HA3 0.500 4.460 3.960 0.001 0.000 0.300 86 G C -1.688 173.222 174.900 0.016 0.000 1.352 86 G CA -0.953 44.171 45.100 0.041 0.000 0.789 86 G HN 0.458 nan 8.290 nan 0.000 0.509 87 S N 0.150 115.885 115.700 0.058 0.000 2.473 87 S HA 0.561 5.031 4.470 0.001 0.000 0.307 87 S C -0.222 174.469 174.600 0.152 0.000 1.094 87 S CA -0.890 57.397 58.200 0.144 0.000 1.070 87 S CB 0.522 63.836 63.200 0.191 0.000 1.019 87 S HN 0.804 nan 8.310 nan 0.000 0.480 88 N N 2.404 121.182 118.700 0.129 0.000 2.518 88 N HA 0.552 5.293 4.740 0.001 0.000 0.284 88 N C -1.219 174.373 175.510 0.136 0.000 1.230 88 N CA -0.454 52.576 53.050 -0.034 0.000 0.941 88 N CB 0.921 39.169 38.487 -0.399 0.000 1.219 88 N HN 0.682 nan 8.380 nan 0.000 0.560 89 Y N -4.357 115.801 120.300 -0.237 0.000 2.558 89 Y HA 0.455 5.006 4.550 0.001 0.000 0.333 89 Y C -0.874 174.777 175.900 -0.415 0.000 1.125 89 Y CA -1.060 56.917 58.100 -0.204 0.000 1.039 89 Y CB 0.585 39.022 38.460 -0.039 0.000 1.331 89 Y HN 0.412 nan 8.280 nan 0.000 0.456 90 Y N 1.478 121.824 120.300 0.077 0.000 2.464 90 Y HA 0.074 4.625 4.550 0.001 0.000 0.288 90 Y C 2.307 178.248 175.900 0.069 0.000 1.133 90 Y CA 1.210 59.303 58.100 -0.011 0.000 1.223 90 Y CB -0.290 38.183 38.460 0.023 0.000 1.187 90 Y HN 0.629 nan 8.280 nan 0.000 0.539 91 V N 1.566 121.671 119.914 0.319 0.000 2.289 91 V HA -0.449 3.671 4.120 0.001 0.000 0.250 91 V C 0.472 176.669 176.094 0.172 0.000 1.034 91 V CA 2.887 65.329 62.300 0.237 0.000 1.093 91 V CB -0.571 31.380 31.823 0.212 0.000 0.742 91 V HN 0.572 nan 8.190 nan 0.000 0.491 92 N N -0.502 118.332 118.700 0.224 0.000 3.170 92 N HA 0.301 5.041 4.740 0.001 0.000 0.305 92 N C -0.869 174.730 175.510 0.149 0.000 1.499 92 N CA 0.141 53.270 53.050 0.132 0.000 1.110 92 N CB 0.343 38.896 38.487 0.110 0.000 1.390 92 N HN 0.621 nan 8.380 nan 0.000 0.508 93 c N 2.421 121.035 118.600 0.023 0.000 2.341 93 c HA 0.441 5.011 4.570 0.001 0.000 0.338 93 c C 0.638 174.595 174.090 -0.221 0.000 1.257 93 c CA -0.883 55.404 56.329 -0.070 0.000 1.883 93 c CB -1.076 41.318 42.510 -0.194 0.000 2.334 93 c HN 0.692 nan 8.230 nan 0.000 0.524 94 Y N 3.933 123.943 120.300 -0.483 0.000 2.545 94 Y HA 0.107 4.657 4.550 0.001 0.000 0.351 94 Y C -0.593 174.847 175.900 -0.768 0.000 1.244 94 Y CA 0.150 57.803 58.100 -0.744 0.000 1.405 94 Y CB -0.407 37.706 38.460 -0.577 0.000 1.259 94 Y HN 0.608 nan 8.280 nan 0.000 0.724 95 F N -1.428 118.142 119.950 -0.633 0.000 3.094 95 F HA 0.580 5.108 4.527 0.001 0.000 0.385 95 F C 0.119 175.642 175.800 -0.461 0.000 1.231 95 F CA -1.454 56.230 58.000 -0.527 0.000 1.207 95 F CB -0.238 38.603 39.000 -0.265 0.000 1.703 95 F HN 0.530 nan 8.300 nan 0.000 0.610 96 S N 0.892 116.525 115.700 -0.113 0.000 2.138 96 S HA -0.099 4.371 4.470 0.001 0.000 0.186 96 S C 1.637 176.330 174.600 0.155 0.000 1.409 96 S CA 0.951 59.228 58.200 0.128 0.000 2.447 96 S CB -0.488 62.794 63.200 0.138 0.000 0.289 96 S HN 0.607 nan 8.310 nan 0.000 0.349 97 S N 1.305 117.068 115.700 0.104 0.000 2.447 97 S HA -0.027 4.443 4.470 0.001 0.000 0.233 97 S C 1.307 175.939 174.600 0.053 0.000 1.006 97 S CA 1.222 59.471 58.200 0.082 0.000 0.957 97 S CB -0.468 62.768 63.200 0.059 0.000 0.773 97 S HN 0.666 nan 8.310 nan 0.000 0.507 98 K N 0.655 121.076 120.400 0.036 0.000 3.609 98 K HA -0.264 4.056 4.320 0.001 0.000 0.277 98 K C -0.827 175.781 176.600 0.014 0.000 1.196 98 K CA 1.571 57.872 56.287 0.023 0.000 1.022 98 K CB -1.642 30.872 32.500 0.024 0.000 1.292 98 K HN 0.507 nan 8.250 nan 0.000 0.484 99 D N 0.994 121.404 120.400 0.015 0.000 2.458 99 D HA 0.327 4.967 4.640 0.001 0.000 0.258 99 D C -0.225 176.079 176.300 0.006 0.000 1.134 99 D CA 0.484 54.490 54.000 0.010 0.000 0.915 99 D CB 0.255 41.063 40.800 0.013 0.000 1.028 99 D HN 0.531 nan 8.370 nan 0.000 0.508 106 G N 0.555 109.331 108.800 -0.040 0.000 2.859 106 G HA2 0.284 4.245 3.960 0.001 0.000 0.327 106 G HA3 0.284 4.245 3.960 0.001 0.000 0.327 106 G C 0.882 175.775 174.900 -0.011 0.000 0.283 106 G CA 0.881 45.960 45.100 -0.035 0.000 1.236 106 G HN 1.709 nan 8.290 nan 0.000 0.291 107 G N 0.415 109.231 108.800 0.028 0.000 2.508 107 G HA2 0.123 4.083 3.960 0.001 0.000 0.232 107 G HA3 0.123 4.083 3.960 0.001 0.000 0.232 107 G C -0.392 174.583 174.900 0.124 0.000 1.450 107 G CA -0.166 44.998 45.100 0.107 0.000 0.923 107 G HN 0.873 nan 8.290 nan 0.000 0.559 108 K N 0.871 121.346 120.400 0.125 0.000 2.640 108 K HA 0.671 4.991 4.320 0.001 0.000 0.245 108 K C -0.639 175.992 176.600 0.052 0.000 0.962 108 K CA -0.446 55.845 56.287 0.005 0.000 0.896 108 K CB 1.702 34.073 32.500 -0.215 0.000 1.147 108 K HN 0.187 nan 8.250 nan 0.000 0.445 109 T N 1.988 116.510 114.554 -0.054 0.000 2.930 109 T HA 0.623 4.974 4.350 0.001 0.000 0.290 109 T C -1.105 173.352 174.700 -0.406 0.000 1.052 109 T CA -0.427 61.442 62.100 -0.385 0.000 1.017 109 T CB 0.915 69.352 68.868 -0.717 0.000 1.137 109 T HN 0.688 nan 8.240 nan 0.000 0.511 110 c N 2.484 120.649 118.600 -0.725 0.000 2.667 110 c HA 0.872 5.442 4.570 0.001 0.000 0.323 110 c C -0.236 173.457 174.090 -0.662 0.000 1.214 110 c CA -0.612 55.251 56.329 -0.776 0.000 1.721 110 c CB 1.264 43.080 42.510 -1.157 0.000 2.275 110 c HN 0.919 nan 8.230 nan 0.000 0.491 111 M N 0.434 119.768 119.600 -0.444 0.000 3.213 111 M HA 0.480 4.960 4.480 0.001 0.000 0.278 111 M C -1.988 174.111 176.300 -0.336 0.000 1.332 111 M CA -0.499 54.672 55.300 -0.216 0.000 0.810 111 M CB 2.250 34.732 32.600 -0.196 0.000 1.676 111 M HN 0.654 nan 8.290 nan 0.000 0.463 112 Y N -0.150 120.203 120.300 0.088 0.000 2.386 112 Y HA 0.539 5.089 4.550 0.001 0.000 0.334 112 Y C 0.580 176.511 175.900 0.053 0.000 1.002 112 Y CA 0.269 58.425 58.100 0.094 0.000 1.068 112 Y CB 1.842 40.388 38.460 0.143 0.000 1.203 112 Y HN 0.940 nan 8.280 nan 0.000 0.443 113 G N 1.896 110.783 108.800 0.145 0.000 2.596 113 G HA2 0.017 3.978 3.960 0.001 0.000 0.295 113 G HA3 0.017 3.978 3.960 0.001 0.000 0.295 113 G C 0.891 175.765 174.900 -0.043 0.000 1.240 113 G CA 0.393 45.519 45.100 0.044 0.000 0.985 113 G HN 2.018 nan 8.290 nan 0.000 0.555 114 G N -2.255 106.511 108.800 -0.055 0.000 2.160 114 G HA2 0.035 3.995 3.960 0.001 0.000 0.244 114 G HA3 0.035 3.995 3.960 0.001 0.000 0.244 114 G C 0.140 174.958 174.900 -0.138 0.000 1.022 114 G CA 0.734 45.795 45.100 -0.065 0.000 0.741 114 G HN 1.501 nan 8.290 nan 0.000 0.508 115 I N 0.288 120.717 120.570 -0.236 0.000 2.441 115 I HA 0.717 4.887 4.170 0.001 0.000 0.295 115 I C 0.284 176.212 176.117 -0.316 0.000 0.994 115 I CA -0.418 60.674 61.300 -0.346 0.000 1.144 115 I CB 1.728 39.355 38.000 -0.621 0.000 1.314 115 I HN 0.014 nan 8.210 nan 0.000 0.445 116 T N 5.423 119.879 114.554 -0.164 0.000 2.993 116 T HA 0.307 4.657 4.350 0.001 0.000 0.312 116 T C -0.391 174.332 174.700 0.038 0.000 1.115 116 T CA -0.796 61.273 62.100 -0.051 0.000 1.027 116 T CB 1.894 70.733 68.868 -0.048 0.000 1.116 116 T HN 0.410 nan 8.240 nan 0.000 0.464 117 K N 1.708 122.170 120.400 0.103 0.000 2.326 117 K HA 0.151 4.471 4.320 0.001 0.000 0.275 117 K C 0.902 177.533 176.600 0.051 0.000 1.018 117 K CA -0.293 56.069 56.287 0.125 0.000 0.962 117 K CB 0.737 33.308 32.500 0.119 0.000 0.953 117 K HN 0.658 nan 8.250 nan 0.000 0.475 118 H N 1.399 120.486 119.070 0.028 0.000 2.403 118 H HA -0.042 4.514 4.556 0.001 0.000 0.298 118 H C 0.051 175.382 175.328 0.004 0.000 1.059 118 H CA 0.803 56.868 56.048 0.028 0.000 1.363 118 H CB 0.345 30.185 29.762 0.131 0.000 1.410 118 H HN 0.587 nan 8.280 nan 0.000 0.528 119 E N 0.204 120.449 120.200 0.073 0.000 2.328 119 E HA 0.166 4.517 4.350 0.001 0.000 0.265 119 E C 0.953 177.510 176.600 -0.073 0.000 1.057 119 E CA 0.836 57.251 56.400 0.026 0.000 0.916 119 E CB -0.280 29.460 29.700 0.067 0.000 0.993 119 E HN 0.618 nan 8.360 nan 0.000 0.446 120 G N 4.650 113.388 108.800 -0.103 0.000 2.155 120 G HA2 -0.328 3.633 3.960 0.001 0.000 0.257 120 G HA3 -0.328 3.633 3.960 0.001 0.000 0.257 120 G C 0.816 175.586 174.900 -0.216 0.000 0.983 120 G CA 0.417 45.444 45.100 -0.122 0.000 0.676 120 G HN 0.582 nan 8.290 nan 0.000 0.528 121 N N -0.011 118.476 118.700 -0.354 0.000 2.205 121 N HA 0.130 4.870 4.740 0.001 0.000 0.201 121 N C 0.199 175.329 175.510 -0.633 0.000 1.128 121 N CA 0.096 52.854 53.050 -0.486 0.000 0.867 121 N CB 0.188 38.373 38.487 -0.504 0.000 0.996 121 N HN 0.604 nan 8.380 nan 0.000 0.503 122 H N -0.885 118.015 119.070 -0.283 0.000 2.616 122 H HA 0.267 4.824 4.556 0.001 0.000 0.353 122 H C -0.280 174.910 175.328 -0.230 0.000 1.170 122 H CA -0.435 55.481 56.048 -0.221 0.000 1.212 122 H CB 0.784 30.475 29.762 -0.118 0.000 1.653 122 H HN -0.135 nan 8.280 nan 0.000 0.537 123 F N 1.011 121.026 119.950 0.108 0.000 2.370 123 F HA 0.035 4.563 4.527 0.001 0.000 0.324 123 F C 1.902 177.730 175.800 0.047 0.000 1.116 123 F CA -0.640 57.392 58.000 0.054 0.000 1.123 123 F CB 0.730 39.754 39.000 0.039 0.000 1.238 123 F HN 0.545 nan 8.300 nan 0.000 0.536 124 D N -0.408 120.134 120.400 0.237 0.000 2.178 124 D HA -0.142 4.498 4.640 0.001 0.000 0.201 124 D C -0.263 176.111 176.300 0.123 0.000 0.980 124 D CA 1.181 55.264 54.000 0.138 0.000 0.842 124 D CB -0.356 40.505 40.800 0.103 0.000 0.948 124 D HN 0.264 nan 8.370 nan 0.000 0.472 125 N N 0.236 119.023 118.700 0.145 0.000 2.399 125 N HA 0.391 5.131 4.740 0.001 0.000 0.284 125 N C 0.925 176.454 175.510 0.032 0.000 1.025 125 N CA 0.174 53.264 53.050 0.067 0.000 0.885 125 N CB 1.872 40.374 38.487 0.025 0.000 1.339 125 N HN 0.194 nan 8.380 nan 0.000 0.487 126 G N 2.646 111.463 108.800 0.028 0.000 2.572 126 G HA2 -0.362 3.598 3.960 0.001 0.000 0.547 126 G HA3 -0.362 3.598 3.960 0.001 0.000 0.547 126 G C -0.099 174.789 174.900 -0.021 0.000 1.354 126 G CA 0.236 45.339 45.100 0.006 0.000 0.935 126 G HN 0.754 nan 8.290 nan 0.000 0.528 127 N N 0.197 118.857 118.700 -0.067 0.000 2.521 127 N HA 0.439 5.180 4.740 0.001 0.000 0.236 127 N C -0.414 174.926 175.510 -0.282 0.000 1.067 127 N CA -0.712 52.281 53.050 -0.096 0.000 0.939 127 N CB 0.698 39.162 38.487 -0.038 0.000 1.201 127 N HN 0.266 nan 8.380 nan 0.000 0.511 128 L N 1.910 122.721 121.223 -0.688 0.000 2.399 128 L HA 0.172 4.512 4.340 0.001 0.000 0.265 128 L C 1.161 177.663 176.870 -0.614 0.000 1.089 128 L CA 0.223 54.518 54.840 -0.909 0.000 0.802 128 L CB 1.120 42.347 42.059 -1.386 0.000 1.180 128 L HN 0.482 nan 8.230 nan 0.000 0.454 129 Q N 1.423 121.001 119.800 -0.370 0.000 2.401 129 Q HA -0.314 4.026 4.340 0.001 0.000 0.244 129 Q C -0.034 175.896 176.000 -0.118 0.000 0.941 129 Q CA 1.349 57.050 55.803 -0.170 0.000 1.179 129 Q CB -1.667 27.024 28.738 -0.078 0.000 1.665 129 Q HN 0.857 nan 8.270 nan 0.000 0.547 130 N N -1.490 117.127 118.700 -0.140 0.000 1.857 130 N HA -0.054 4.686 4.740 0.001 0.000 0.282 130 N C -0.348 175.110 175.510 -0.086 0.000 1.312 130 N CA 0.081 53.076 53.050 -0.092 0.000 0.994 130 N CB -0.033 38.404 38.487 -0.082 0.000 1.369 130 N HN 0.125 nan 8.380 nan 0.000 0.479 131 V N 1.644 121.515 119.914 -0.073 0.000 2.814 131 V HA -0.197 3.923 4.120 0.001 0.000 0.298 131 V C 0.768 176.760 176.094 -0.170 0.000 1.195 131 V CA 0.413 62.658 62.300 -0.092 0.000 1.323 131 V CB -0.348 31.442 31.823 -0.055 0.000 0.842 131 V HN 0.553 nan 8.190 nan 0.000 0.494 132 L N 7.550 128.662 121.223 -0.185 0.000 2.292 132 L HA 0.571 4.911 4.340 0.001 0.000 0.284 132 L C -0.199 176.460 176.870 -0.351 0.000 1.065 132 L CA 0.324 55.004 54.840 -0.267 0.000 0.806 132 L CB 0.996 42.939 42.059 -0.192 0.000 1.175 132 L HN 0.521 nan 8.230 nan 0.000 0.431 133 I N 5.356 125.581 120.570 -0.574 0.000 2.382 133 I HA 0.411 4.582 4.170 0.001 0.000 0.286 133 I C -0.174 175.622 176.117 -0.535 0.000 1.002 133 I CA -0.692 60.221 61.300 -0.645 0.000 1.135 133 I CB 1.347 38.706 38.000 -1.068 0.000 1.288 133 I HN 0.545 nan 8.210 nan 0.000 0.448 134 R N 4.804 125.093 120.500 -0.351 0.000 2.202 134 R HA 0.535 4.876 4.340 0.001 0.000 0.334 134 R C -0.908 175.145 176.300 -0.413 0.000 1.036 134 R CA -0.405 55.491 56.100 -0.340 0.000 0.878 134 R CB 1.471 31.656 30.300 -0.191 0.000 1.067 134 R HN 0.372 nan 8.270 nan 0.000 0.457 135 V N 4.741 124.361 119.914 -0.490 0.000 2.472 135 V HA 0.317 4.437 4.120 0.001 0.000 0.290 135 V C -0.806 174.863 176.094 -0.708 0.000 1.037 135 V CA -0.730 61.312 62.300 -0.430 0.000 0.908 135 V CB 1.160 32.870 31.823 -0.188 0.000 0.985 135 V HN 0.593 nan 8.190 nan 0.000 0.454 136 Y N 2.129 122.222 120.300 -0.345 0.000 2.328 136 Y HA 0.545 5.095 4.550 0.001 0.000 0.336 136 Y C 0.173 175.965 175.900 -0.180 0.000 0.960 136 Y CA -0.702 57.244 58.100 -0.256 0.000 1.134 136 Y CB 1.637 39.909 38.460 -0.314 0.000 1.166 136 Y HN 0.604 nan 8.280 nan 0.000 0.464 137 E N 2.518 122.707 120.200 -0.018 0.000 2.092 137 E HA 0.312 4.662 4.350 0.001 0.000 0.271 137 E C -0.678 175.963 176.600 0.067 0.000 0.919 137 E CA -0.376 56.038 56.400 0.024 0.000 0.760 137 E CB 0.167 29.888 29.700 0.034 0.000 1.106 137 E HN 0.671 nan 8.360 nan 0.000 0.408 138 N N 4.479 123.228 118.700 0.082 0.000 2.725 138 N HA -0.307 4.433 4.740 0.001 0.000 0.251 138 N C 0.323 175.879 175.510 0.077 0.000 1.031 138 N CA 0.718 53.813 53.050 0.075 0.000 0.720 138 N CB -0.247 38.279 38.487 0.065 0.000 0.930 138 N HN 0.591 nan 8.380 nan 0.000 0.543 139 K N -1.797 118.667 120.400 0.107 0.000 3.300 139 K HA -0.250 4.070 4.320 0.001 0.000 0.378 139 K C -0.393 176.330 176.600 0.204 0.000 0.579 139 K CA 1.475 57.837 56.287 0.125 0.000 1.666 139 K CB -0.604 31.935 32.500 0.065 0.000 1.092 139 K HN 0.386 nan 8.250 nan 0.000 0.451 140 R N 1.929 122.509 120.500 0.133 0.000 2.643 140 R HA 0.104 4.444 4.340 0.001 0.000 0.270 140 R C 0.588 176.910 176.300 0.036 0.000 1.061 140 R CA -0.038 56.122 56.100 0.099 0.000 1.107 140 R CB -0.293 30.027 30.300 0.033 0.000 0.999 140 R HN 0.459 nan 8.270 nan 0.000 0.460 141 N N 1.242 119.893 118.700 -0.082 0.000 2.469 141 N HA -0.000 4.740 4.740 0.001 0.000 0.239 141 N C 0.192 175.541 175.510 -0.267 0.000 1.053 141 N CA -0.083 52.681 53.050 -0.476 0.000 0.937 141 N CB 0.697 38.907 38.487 -0.460 0.000 1.163 141 N HN 0.504 nan 8.380 nan 0.000 0.509 142 T N 1.274 115.681 114.554 -0.246 0.000 3.033 142 T HA 0.279 4.629 4.350 0.001 0.000 0.248 142 T C 0.956 175.589 174.700 -0.111 0.000 1.040 142 T CA 0.397 62.419 62.100 -0.131 0.000 1.133 142 T CB 0.408 69.229 68.868 -0.077 0.000 0.895 142 T HN 0.345 nan 8.240 nan 0.000 0.465 143 I N 0.398 120.884 120.570 -0.139 0.000 2.894 143 I HA 0.532 4.702 4.170 0.001 0.000 0.302 143 I C -1.246 174.811 176.117 -0.100 0.000 1.188 143 I CA -0.992 60.267 61.300 -0.068 0.000 1.014 143 I CB 2.704 40.712 38.000 0.013 0.000 1.242 143 I HN 0.020 nan 8.210 nan 0.000 0.430 144 S N 3.892 119.560 115.700 -0.054 0.000 2.572 144 S HA 0.729 5.199 4.470 0.001 0.000 0.274 144 S C -1.126 173.439 174.600 -0.057 0.000 1.150 144 S CA -0.542 57.581 58.200 -0.127 0.000 0.944 144 S CB 1.758 64.855 63.200 -0.173 0.000 1.071 144 S HN 0.472 nan 8.310 nan 0.000 0.479 145 F N 0.055 119.810 119.950 -0.324 0.000 2.629 145 F HA 0.811 5.338 4.527 0.001 0.000 0.316 145 F C -0.732 174.870 175.800 -0.330 0.000 1.081 145 F CA -1.152 56.600 58.000 -0.415 0.000 0.954 145 F CB 1.011 39.478 39.000 -0.888 0.000 1.337 145 F HN 0.357 nan 8.300 nan 0.000 0.474 146 E N 1.782 121.866 120.200 -0.193 0.000 2.158 146 E HA 0.548 4.898 4.350 0.001 0.000 0.271 146 E C -0.868 175.686 176.600 -0.077 0.000 0.911 146 E CA -1.175 55.109 56.400 -0.194 0.000 0.767 146 E CB 2.418 32.051 29.700 -0.111 0.000 1.120 146 E HN 0.691 nan 8.360 nan 0.000 0.405 147 V N 0.711 120.558 119.914 -0.111 0.000 2.834 147 V HA 0.511 4.631 4.120 0.001 0.000 0.313 147 V C -0.496 175.584 176.094 -0.023 0.000 1.060 147 V CA -0.755 61.546 62.300 0.002 0.000 0.989 147 V CB 1.535 33.366 31.823 0.013 0.000 1.041 147 V HN 0.628 nan 8.190 nan 0.000 0.459 148 Q N 1.496 121.296 119.800 0.000 0.000 2.394 148 Q HA 0.714 5.054 4.340 0.001 0.000 0.273 148 Q C -0.812 175.182 176.000 -0.010 0.000 1.089 148 Q CA -0.522 55.274 55.803 -0.013 0.000 0.812 148 Q CB 2.295 31.028 28.738 -0.009 0.000 1.353 148 Q HN 0.817 nan 8.270 nan 0.000 0.438 149 T N -0.363 114.196 114.554 0.007 0.000 2.883 149 T HA 0.282 4.632 4.350 0.001 0.000 0.296 149 T C -0.718 174.060 174.700 0.130 0.000 1.117 149 T CA -0.370 61.752 62.100 0.036 0.000 1.006 149 T CB 1.374 70.261 68.868 0.031 0.000 1.191 149 T HN 0.765 nan 8.240 nan 0.000 0.508 150 D N 0.758 121.279 120.400 0.203 0.000 2.441 150 D HA 0.109 4.750 4.640 0.001 0.000 0.210 150 D C 0.160 176.755 176.300 0.493 0.000 1.102 150 D CA -0.138 54.066 54.000 0.339 0.000 0.840 150 D CB 0.261 41.209 40.800 0.247 0.000 0.990 150 D HN 0.643 nan 8.370 nan 0.000 0.505 151 K N 0.907 121.481 120.400 0.291 0.000 2.206 151 K HA 0.401 4.721 4.320 0.001 0.000 0.264 151 K C 0.497 177.049 176.600 -0.081 0.000 0.967 151 K CA -0.837 55.453 56.287 0.004 0.000 0.844 151 K CB 2.475 34.925 32.500 -0.084 0.000 1.099 151 K HN -0.349 nan 8.250 nan 0.000 0.441 152 K N 0.675 120.775 120.400 -0.499 0.000 2.097 152 K HA -0.095 4.225 4.320 0.001 0.000 0.206 152 K C 0.591 177.098 176.600 -0.156 0.000 1.049 152 K CA 1.097 57.070 56.287 -0.524 0.000 0.933 152 K CB 0.026 32.117 32.500 -0.682 0.000 0.717 152 K HN 0.569 nan 8.250 nan 0.000 0.442 153 S N 1.393 117.005 115.700 -0.147 0.000 2.577 153 S HA 0.263 4.734 4.470 0.001 0.000 0.294 153 S C -0.837 173.734 174.600 -0.047 0.000 1.161 153 S CA -0.753 57.407 58.200 -0.067 0.000 1.143 153 S CB 0.806 63.964 63.200 -0.070 0.000 0.991 153 S HN 0.085 nan 8.310 nan 0.000 0.475 154 V N 5.128 125.037 119.914 -0.008 0.000 2.834 154 V HA 0.783 4.904 4.120 0.001 0.000 0.313 154 V C 0.414 176.506 176.094 -0.002 0.000 1.060 154 V CA -0.310 61.984 62.300 -0.010 0.000 0.989 154 V CB 1.798 33.623 31.823 0.004 0.000 1.041 154 V HN 0.940 nan 8.190 nan 0.000 0.459 155 T N 3.188 117.732 114.554 -0.016 0.000 2.899 155 T HA 0.487 4.837 4.350 0.001 0.000 0.295 155 T C 1.232 175.946 174.700 0.022 0.000 1.033 155 T CA 0.131 62.230 62.100 -0.001 0.000 1.084 155 T CB 1.269 70.131 68.868 -0.009 0.000 0.979 155 T HN 1.344 nan 8.240 nan 0.000 0.532 156 A N 1.146 123.984 122.820 0.030 0.000 1.940 156 A HA -0.150 4.171 4.320 0.001 0.000 0.219 156 A C 2.414 180.105 177.584 0.179 0.000 1.176 156 A CA 1.921 53.943 52.037 -0.025 0.000 0.631 156 A CB -1.137 17.787 19.000 -0.126 0.000 0.814 156 A HN 1.014 nan 8.150 nan 0.000 0.446 157 Q N -0.307 119.566 119.800 0.122 0.000 2.077 157 Q HA -0.295 4.046 4.340 0.001 0.000 0.206 157 Q C 2.073 178.076 176.000 0.004 0.000 0.989 157 Q CA 2.238 57.978 55.803 -0.105 0.000 0.853 157 Q CB -0.230 28.235 28.738 -0.455 0.000 0.907 157 Q HN 0.819 nan 8.270 nan 0.000 0.418 158 E N -0.039 120.151 120.200 -0.018 0.000 2.085 158 E HA -0.209 4.141 4.350 0.001 0.000 0.194 158 E C 1.994 178.545 176.600 -0.081 0.000 0.994 158 E CA 1.339 57.627 56.400 -0.186 0.000 0.801 158 E CB -0.178 29.268 29.700 -0.424 0.000 0.743 158 E HN 0.489 nan 8.360 nan 0.000 0.453 159 L N 0.812 122.068 121.223 0.056 0.000 2.275 159 L HA -0.124 4.216 4.340 0.001 0.000 0.215 159 L C 2.359 179.367 176.870 0.229 0.000 1.119 159 L CA 0.752 55.677 54.840 0.141 0.000 0.790 159 L CB -0.296 41.912 42.059 0.248 0.000 0.919 159 L HN 0.236 nan 8.230 nan 0.000 0.443 160 D N 0.533 121.134 120.400 0.335 0.000 2.120 160 D HA -0.093 4.548 4.640 0.001 0.000 0.202 160 D C 2.286 178.749 176.300 0.271 0.000 0.972 160 D CA 1.100 55.329 54.000 0.382 0.000 0.837 160 D CB 0.244 41.385 40.800 0.569 0.000 0.989 160 D HN 0.256 nan 8.370 nan 0.000 0.469 161 I N 0.919 121.692 120.570 0.338 0.000 2.179 161 I HA -0.245 3.926 4.170 0.001 0.000 0.242 161 I C 2.400 178.725 176.117 0.348 0.000 1.088 161 I CA 1.084 62.671 61.300 0.479 0.000 1.357 161 I CB -0.065 38.228 38.000 0.488 0.000 1.051 161 I HN -0.100 nan 8.210 nan 0.000 0.409 162 K N 0.854 121.393 120.400 0.230 0.000 2.097 162 K HA -0.080 4.240 4.320 0.001 0.000 0.205 162 K C 2.266 179.031 176.600 0.275 0.000 1.050 162 K CA 1.320 57.727 56.287 0.201 0.000 0.938 162 K CB -0.252 32.309 32.500 0.101 0.000 0.718 162 K HN 0.301 nan 8.250 nan 0.000 0.442 163 A N 1.933 124.907 122.820 0.257 0.000 1.845 163 A HA -0.179 4.141 4.320 0.001 0.000 0.215 163 A C 2.090 179.853 177.584 0.300 0.000 1.195 163 A CA 1.392 53.630 52.037 0.336 0.000 0.616 163 A CB -0.459 18.647 19.000 0.176 0.000 0.832 163 A HN 0.188 nan 8.150 nan 0.000 0.443 164 R N -0.312 120.289 120.500 0.168 0.000 2.096 164 R HA -0.136 4.205 4.340 0.001 0.000 0.235 164 R C 2.246 178.669 176.300 0.204 0.000 1.127 164 R CA 1.272 57.432 56.100 0.100 0.000 0.968 164 R CB -0.530 29.685 30.300 -0.141 0.000 0.861 164 R HN 0.734 nan 8.270 nan 0.000 0.440 165 N N 0.574 119.441 118.700 0.279 0.000 2.104 165 N HA -0.212 4.528 4.740 0.001 0.000 0.190 165 N C 1.682 177.287 175.510 0.159 0.000 1.024 165 N CA 1.262 54.473 53.050 0.268 0.000 0.853 165 N CB -0.054 38.603 38.487 0.284 0.000 1.008 165 N HN 0.150 nan 8.380 nan 0.000 0.424 166 F N 1.599 121.540 119.950 -0.015 0.000 2.113 166 F HA -0.004 4.523 4.527 0.001 0.000 0.297 166 F C 2.291 177.926 175.800 -0.274 0.000 1.103 166 F CA 0.833 58.705 58.000 -0.214 0.000 1.248 166 F CB -0.242 38.446 39.000 -0.520 0.000 0.999 166 F HN -0.029 nan 8.300 nan 0.000 0.475 167 L N 0.096 121.345 121.223 0.043 0.000 2.079 167 L HA -0.263 4.077 4.340 0.001 0.000 0.210 167 L C 2.413 179.229 176.870 -0.090 0.000 1.081 167 L CA 1.232 56.048 54.840 -0.039 0.000 0.752 167 L CB -0.652 41.383 42.059 -0.040 0.000 0.896 167 L HN 0.241 nan 8.230 nan 0.000 0.433 168 I N -0.268 120.282 120.570 -0.033 0.000 2.179 168 I HA -0.316 3.855 4.170 0.001 0.000 0.242 168 I C 2.263 178.359 176.117 -0.034 0.000 1.088 168 I CA 1.428 62.737 61.300 0.015 0.000 1.357 168 I CB -0.421 37.672 38.000 0.155 0.000 1.051 168 I HN 0.405 nan 8.210 nan 0.000 0.409 169 N N 0.879 119.512 118.700 -0.111 0.000 2.135 169 N HA -0.135 4.605 4.740 0.001 0.000 0.186 169 N C 1.708 177.074 175.510 -0.240 0.000 1.027 169 N CA 1.262 54.211 53.050 -0.168 0.000 0.849 169 N CB -0.005 38.352 38.487 -0.216 0.000 1.002 169 N HN 0.269 nan 8.380 nan 0.000 0.425 170 K N 0.452 120.610 120.400 -0.403 0.000 2.323 170 K HA 0.173 4.493 4.320 0.001 0.000 0.197 170 K C 1.195 177.701 176.600 -0.158 0.000 1.043 170 K CA 0.567 56.645 56.287 -0.348 0.000 0.997 170 K CB 0.453 32.585 32.500 -0.613 0.000 0.807 170 K HN -0.113 nan 8.250 nan 0.000 0.497 171 K N 0.121 120.455 120.400 -0.110 0.000 2.402 171 K HA 0.202 4.523 4.320 0.001 0.000 0.204 171 K C -0.498 176.140 176.600 0.064 0.000 1.056 171 K CA -0.065 56.226 56.287 0.007 0.000 1.069 171 K CB 0.287 32.797 32.500 0.018 0.000 0.888 171 K HN 0.182 nan 8.250 nan 0.000 0.546 172 N N 1.724 120.426 118.700 0.004 0.000 2.710 172 N HA -0.229 4.512 4.740 0.001 0.000 0.249 172 N C 0.916 176.458 175.510 0.054 0.000 1.059 172 N CA 0.105 53.171 53.050 0.026 0.000 0.720 172 N CB -0.470 38.026 38.487 0.015 0.000 0.983 172 N HN 0.059 nan 8.380 nan 0.000 0.544 173 L N 0.001 121.220 121.223 -0.008 0.000 2.010 173 L HA -0.162 4.179 4.340 0.001 0.000 0.219 173 L C 0.093 176.785 176.870 -0.296 0.000 1.077 173 L CA 2.090 56.831 54.840 -0.166 0.000 0.773 173 L CB -0.244 41.544 42.059 -0.451 0.000 0.892 173 L HN 0.282 nan 8.230 nan 0.000 0.436 174 Y N -0.885 119.469 120.300 0.090 0.000 2.446 174 Y HA 0.525 5.075 4.550 0.001 0.000 0.345 174 Y C 0.335 176.264 175.900 0.048 0.000 0.984 174 Y CA -1.182 56.942 58.100 0.040 0.000 1.058 174 Y CB 1.307 39.767 38.460 -0.000 0.000 1.220 174 Y HN 0.096 nan 8.280 nan 0.000 0.455 175 E N 1.078 121.392 120.200 0.190 0.000 2.390 175 E HA 0.253 4.603 4.350 0.001 0.000 0.249 175 E C -0.197 176.497 176.600 0.157 0.000 0.981 175 E CA -0.761 55.734 56.400 0.158 0.000 0.860 175 E CB 1.238 31.007 29.700 0.116 0.000 1.278 175 E HN 0.600 nan 8.360 nan 0.000 0.416 176 F N 0.817 120.799 119.950 0.054 0.000 2.270 176 F HA 0.031 4.558 4.527 0.001 0.000 0.295 176 F C 1.399 177.213 175.800 0.025 0.000 1.087 176 F CA 1.377 59.398 58.000 0.034 0.000 1.365 176 F CB 0.017 39.055 39.000 0.062 0.000 1.056 176 F HN 0.383 nan 8.300 nan 0.000 0.506 177 N N -1.164 117.589 118.700 0.089 0.000 2.124 177 N HA -0.048 4.693 4.740 0.001 0.000 0.189 177 N C 0.942 176.445 175.510 -0.012 0.000 1.050 177 N CA 1.158 54.223 53.050 0.025 0.000 0.848 177 N CB -0.189 38.346 38.487 0.079 0.000 1.027 177 N HN 0.183 nan 8.380 nan 0.000 0.435 178 S N -1.465 114.254 115.700 0.033 0.000 3.952 178 S HA 0.554 5.025 4.470 0.001 0.000 0.293 178 S C -1.494 173.150 174.600 0.074 0.000 1.090 178 S CA -0.714 57.521 58.200 0.058 0.000 1.264 178 S CB 0.857 64.086 63.200 0.048 0.000 1.393 178 S HN 0.125 nan 8.310 nan 0.000 0.757 179 S N 0.561 116.302 115.700 0.069 0.000 2.540 179 S HA 0.604 5.074 4.470 0.001 0.000 0.275 179 S C -2.456 172.127 174.600 -0.029 0.000 1.123 179 S CA -1.463 56.776 58.200 0.065 0.000 0.907 179 S CB 1.889 65.172 63.200 0.140 0.000 1.081 179 S HN 0.479 nan 8.310 nan 0.000 0.476 180 P HA 0.050 nan 4.420 nan 0.000 0.230 180 P C -0.514 176.453 177.300 -0.554 0.000 1.158 180 P CA 0.743 63.624 63.100 -0.365 0.000 0.769 180 P CB -0.192 31.204 31.700 -0.507 0.000 0.807 181 Y N -0.555 119.736 120.300 -0.015 0.000 2.387 181 Y HA 0.261 4.812 4.550 0.001 0.000 0.336 181 Y C 1.850 177.764 175.900 0.023 0.000 1.067 181 Y CA -0.716 57.380 58.100 -0.007 0.000 1.114 181 Y CB 1.444 39.882 38.460 -0.036 0.000 1.208 181 Y HN -0.262 nan 8.280 nan 0.000 0.458 182 E N 1.049 121.350 120.200 0.169 0.000 2.045 182 E HA -0.007 4.343 4.350 0.001 0.000 0.190 182 E C 0.341 177.038 176.600 0.162 0.000 0.968 182 E CA 1.137 57.616 56.400 0.132 0.000 0.813 182 E CB 0.115 29.874 29.700 0.099 0.000 0.780 182 E HN 0.680 nan 8.360 nan 0.000 0.455 183 T N -2.558 112.095 114.554 0.165 0.000 2.942 183 T HA 0.801 5.151 4.350 0.001 0.000 0.289 183 T C 0.058 174.839 174.700 0.136 0.000 1.044 183 T CA -0.478 61.721 62.100 0.164 0.000 1.023 183 T CB 1.847 70.804 68.868 0.148 0.000 1.123 183 T HN 0.269 nan 8.240 nan 0.000 0.512 184 G N 0.753 109.649 108.800 0.160 0.000 2.658 184 G HA2 0.548 4.509 3.960 0.001 0.000 0.301 184 G HA3 0.548 4.509 3.960 0.001 0.000 0.301 184 G C -1.784 173.259 174.900 0.238 0.000 1.481 184 G CA -0.931 44.218 45.100 0.081 0.000 0.931 184 G HN 1.259 nan 8.290 nan 0.000 0.573 185 Y N 0.148 120.520 120.300 0.120 0.000 2.544 185 Y HA 0.801 5.351 4.550 0.001 0.000 0.342 185 Y C -1.181 174.809 175.900 0.149 0.000 1.062 185 Y CA -1.757 56.464 58.100 0.200 0.000 1.023 185 Y CB 1.811 40.399 38.460 0.213 0.000 1.308 185 Y HN 0.643 nan 8.280 nan 0.000 0.457 186 I N 3.741 124.504 120.570 0.321 0.000 2.339 186 I HA 0.485 4.656 4.170 0.001 0.000 0.290 186 I C -1.225 174.909 176.117 0.028 0.000 0.994 186 I CA -0.767 60.552 61.300 0.031 0.000 1.191 186 I CB 0.990 38.972 38.000 -0.031 0.000 1.343 186 I HN 0.740 nan 8.210 nan 0.000 0.458 187 K N 7.185 127.542 120.400 -0.072 0.000 2.274 187 K HA 0.484 4.804 4.320 0.001 0.000 0.262 187 K C -1.726 174.650 176.600 -0.374 0.000 0.961 187 K CA -0.225 56.045 56.287 -0.028 0.000 0.833 187 K CB 0.774 33.416 32.500 0.236 0.000 1.102 187 K HN 0.356 nan 8.250 nan 0.000 0.436 188 F N 4.962 124.667 119.950 -0.408 0.000 2.420 188 F HA 0.512 5.039 4.527 0.001 0.000 0.342 188 F C -0.146 175.374 175.800 -0.466 0.000 1.113 188 F CA -0.817 56.841 58.000 -0.570 0.000 1.059 188 F CB 0.943 39.252 39.000 -1.152 0.000 1.128 188 F HN 0.231 nan 8.300 nan 0.000 0.475 189 I N 2.456 122.985 120.570 -0.068 0.000 2.439 189 I HA 0.260 4.430 4.170 0.001 0.000 0.285 189 I C -0.349 175.801 176.117 0.054 0.000 1.021 189 I CA -0.494 60.805 61.300 -0.000 0.000 1.091 189 I CB 1.489 39.489 38.000 -0.000 0.000 1.242 189 I HN 0.542 nan 8.210 nan 0.000 0.439 190 E N 3.578 123.846 120.200 0.113 0.000 2.318 190 E HA 0.171 4.522 4.350 0.001 0.000 0.265 190 E C 0.592 177.242 176.600 0.083 0.000 1.069 190 E CA -0.281 56.196 56.400 0.128 0.000 0.893 190 E CB 0.929 30.743 29.700 0.191 0.000 1.076 190 E HN 0.699 nan 8.360 nan 0.000 0.414 191 N N 1.492 120.234 118.700 0.070 0.000 2.184 191 N HA -0.289 4.451 4.740 0.001 0.000 0.190 191 N C 1.101 176.637 175.510 0.043 0.000 1.011 191 N CA 1.760 54.839 53.050 0.048 0.000 0.867 191 N CB -0.214 38.299 38.487 0.044 0.000 0.993 191 N HN 0.447 nan 8.380 nan 0.000 0.433 192 N N -0.846 117.885 118.700 0.050 0.000 2.398 192 N HA 0.062 4.803 4.740 0.001 0.000 0.188 192 N C 1.206 176.742 175.510 0.044 0.000 1.122 192 N CA 0.842 53.917 53.050 0.042 0.000 0.866 192 N CB 0.173 38.684 38.487 0.040 0.000 0.970 192 N HN 0.518 nan 8.380 nan 0.000 0.462 193 G N 0.801 109.633 108.800 0.054 0.000 2.176 193 G HA2 -0.296 3.664 3.960 0.001 0.000 0.232 193 G HA3 -0.296 3.664 3.960 0.001 0.000 0.232 193 G C -0.237 174.710 174.900 0.078 0.000 0.986 193 G CA 0.037 45.169 45.100 0.052 0.000 0.643 193 G HN 0.691 nan 8.290 nan 0.000 0.522 194 N N 0.602 119.365 118.700 0.105 0.000 2.411 194 N HA 0.326 5.067 4.740 0.001 0.000 0.261 194 N C -0.659 174.988 175.510 0.228 0.000 1.248 194 N CA 1.125 54.270 53.050 0.158 0.000 0.885 194 N CB 0.357 38.950 38.487 0.176 0.000 1.062 194 N HN 0.108 nan 8.380 nan 0.000 0.471 195 T N 3.311 118.011 114.554 0.243 0.000 2.876 195 T HA 0.650 5.001 4.350 0.001 0.000 0.289 195 T C -1.446 173.482 174.700 0.379 0.000 1.014 195 T CA -0.494 61.738 62.100 0.221 0.000 0.986 195 T CB 0.420 69.365 68.868 0.127 0.000 1.021 195 T HN 0.502 nan 8.240 nan 0.000 0.458 196 F N 1.989 122.010 119.950 0.118 0.000 2.672 196 F HA 0.802 5.330 4.527 0.001 0.000 0.311 196 F C -1.791 174.069 175.800 0.100 0.000 1.113 196 F CA -1.622 56.396 58.000 0.030 0.000 0.996 196 F CB 0.838 39.767 39.000 -0.118 0.000 1.286 196 F HN 0.636 nan 8.300 nan 0.000 0.441 197 W N 1.420 122.700 121.300 -0.033 0.000 2.975 197 W HA 0.790 5.451 4.660 0.001 0.000 0.342 197 W C -2.589 173.886 176.519 -0.072 0.000 1.168 197 W CA -1.591 55.697 57.345 -0.094 0.000 1.141 197 W CB 0.890 30.308 29.460 -0.070 0.000 1.445 197 W HN 0.627 nan 8.180 nan 0.000 0.560 198 Y N 0.923 121.471 120.300 0.413 0.000 2.462 198 Y HA 0.233 4.783 4.550 0.001 0.000 0.346 198 Y C 0.094 176.252 175.900 0.429 0.000 0.976 198 Y CA -1.586 56.643 58.100 0.215 0.000 1.044 198 Y CB 1.281 39.876 38.460 0.226 0.000 1.230 198 Y HN 0.285 nan 8.280 nan 0.000 0.455 199 D N 2.463 123.169 120.400 0.508 0.000 2.308 199 D HA 0.194 4.834 4.640 0.001 0.000 0.251 199 D C 0.372 176.995 176.300 0.538 0.000 1.127 199 D CA 0.047 54.368 54.000 0.535 0.000 0.876 199 D CB 1.190 42.238 40.800 0.414 0.000 1.176 199 D HN 0.666 nan 8.370 nan 0.000 0.446 200 M N 2.128 122.010 119.600 0.470 0.000 2.476 200 M HA 0.079 4.559 4.480 0.001 0.000 0.262 200 M C 0.539 177.053 176.300 0.356 0.000 1.111 200 M CA 0.480 56.036 55.300 0.428 0.000 1.127 200 M CB 0.274 33.039 32.600 0.276 0.000 1.376 200 M HN 0.218 nan 8.290 nan 0.000 0.465 201 M N 1.960 121.757 119.600 0.328 0.000 2.367 201 M HA 0.392 4.873 4.480 0.001 0.000 0.339 201 M C -2.357 174.001 176.300 0.095 0.000 1.177 201 M CA -2.270 53.133 55.300 0.172 0.000 1.068 201 M CB 0.388 33.114 32.600 0.211 0.000 1.602 201 M HN -0.212 nan 8.290 nan 0.000 0.457 202 P HA 0.254 nan 4.420 nan 0.000 0.277 202 P C -0.734 176.238 177.300 -0.547 0.000 1.240 202 P CA -0.338 62.462 63.100 -0.501 0.000 0.798 202 P CB 0.507 31.455 31.700 -1.253 0.000 0.979 203 A N 4.445 126.944 122.820 -0.535 0.000 2.492 203 A HA 0.296 4.616 4.320 0.001 0.000 0.236 203 A C -2.026 175.524 177.584 -0.056 0.000 1.078 203 A CA -0.746 50.971 52.037 -0.533 0.000 0.773 203 A CB -1.725 17.198 19.000 -0.129 0.000 1.023 203 A HN 0.438 nan 8.150 nan 0.000 0.504 204 P HA 0.498 nan 4.420 nan 0.000 0.272 204 P C 0.445 177.819 177.300 0.123 0.000 1.230 204 P CA 1.259 64.433 63.100 0.124 0.000 0.788 204 P CB 0.757 32.521 31.700 0.107 0.000 0.949 205 G N 0.792 109.633 108.800 0.069 0.000 2.462 205 G HA2 -0.120 3.840 3.960 0.001 0.000 0.685 205 G HA3 -0.120 3.840 3.960 0.001 0.000 0.685 205 G C 0.032 174.852 174.900 -0.134 0.000 1.295 205 G CA -0.072 45.030 45.100 0.004 0.000 0.941 205 G HN 0.497 nan 8.290 nan 0.000 0.554 206 D N 0.101 120.400 120.400 -0.168 0.000 2.096 206 D HA -0.011 4.630 4.640 0.001 0.000 0.214 206 D C 0.962 177.077 176.300 -0.308 0.000 0.974 206 D CA 0.840 54.645 54.000 -0.326 0.000 0.890 206 D CB -0.053 40.636 40.800 -0.184 0.000 1.016 206 D HN 0.347 nan 8.370 nan 0.000 0.447 207 K N 0.108 120.482 120.400 -0.043 0.000 2.319 207 K HA 0.067 4.388 4.320 0.001 0.000 0.265 207 K C -0.158 176.678 176.600 0.393 0.000 1.000 207 K CA -0.289 56.075 56.287 0.127 0.000 0.943 207 K CB 0.382 32.929 32.500 0.078 0.000 0.950 207 K HN 0.137 nan 8.250 nan 0.000 0.485 208 F N 1.779 121.882 119.950 0.254 0.000 2.444 208 F HA 0.176 4.703 4.527 0.001 0.000 0.342 208 F C -0.319 175.497 175.800 0.027 0.000 1.121 208 F CA -1.543 56.538 58.000 0.135 0.000 0.997 208 F CB 1.148 40.139 39.000 -0.014 0.000 1.130 208 F HN 0.331 nan 8.300 nan 0.000 0.454 209 D N 5.195 125.302 120.400 -0.488 0.000 2.412 209 D HA 0.182 4.822 4.640 0.001 0.000 0.224 209 D C 0.738 176.542 176.300 -0.826 0.000 1.093 209 D CA 0.089 53.812 54.000 -0.462 0.000 0.850 209 D CB 1.214 41.879 40.800 -0.226 0.000 1.046 209 D HN 0.753 nan 8.370 nan 0.000 0.507 210 Q N 1.346 120.673 119.800 -0.789 0.000 2.096 210 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 210 Q C 1.896 177.571 176.000 -0.542 0.000 0.982 210 Q CA 1.742 57.139 55.803 -0.676 0.000 0.850 210 Q CB 0.016 28.556 28.738 -0.330 0.000 0.901 210 Q HN 0.579 nan 8.270 nan 0.000 0.422 211 S N 0.441 115.747 115.700 -0.657 0.000 2.402 211 S HA -0.082 4.388 4.470 0.001 0.000 0.229 211 S C 1.887 176.296 174.600 -0.318 0.000 1.021 211 S CA 0.684 58.491 58.200 -0.655 0.000 0.974 211 S CB -0.029 62.840 63.200 -0.551 0.000 0.800 211 S HN 0.087 nan 8.310 nan 0.000 0.484 212 K N 0.038 120.264 120.400 -0.290 0.000 2.217 212 K HA 0.047 4.368 4.320 0.001 0.000 0.202 212 K C 1.790 178.233 176.600 -0.262 0.000 1.051 212 K CA 0.809 56.953 56.287 -0.239 0.000 0.952 212 K CB -0.399 32.004 32.500 -0.161 0.000 0.736 212 K HN 0.614 nan 8.250 nan 0.000 0.453 213 Y N 1.226 121.321 120.300 -0.341 0.000 2.153 213 Y HA -0.073 4.477 4.550 0.001 0.000 0.289 213 Y C 1.993 177.747 175.900 -0.244 0.000 1.119 213 Y CA 1.302 59.277 58.100 -0.209 0.000 1.116 213 Y CB -0.350 38.065 38.460 -0.074 0.000 1.004 213 Y HN -0.125 nan 8.280 nan 0.000 0.501 214 L N 0.104 121.240 121.223 -0.145 0.000 2.187 214 L HA -0.296 4.044 4.340 0.001 0.000 0.213 214 L C 2.605 179.158 176.870 -0.528 0.000 1.100 214 L CA 1.409 56.214 54.840 -0.058 0.000 0.765 214 L CB -0.573 41.687 42.059 0.335 0.000 0.904 214 L HN 0.427 nan 8.230 nan 0.000 0.437 215 M N 0.298 119.293 119.600 -1.008 0.000 2.255 215 M HA -0.290 4.191 4.480 0.001 0.000 0.259 215 M C 2.338 178.177 176.300 -0.768 0.000 1.071 215 M CA 1.835 56.312 55.300 -1.372 0.000 1.074 215 M CB -0.134 31.933 32.600 -0.888 0.000 1.384 215 M HN 0.406 nan 8.290 nan 0.000 0.415 216 M N -1.903 117.259 119.600 -0.730 0.000 2.435 216 M HA -0.191 4.289 4.480 0.001 0.000 0.262 216 M C 0.607 176.554 176.300 -0.587 0.000 1.065 216 M CA 1.586 56.480 55.300 -0.676 0.000 1.076 216 M CB -0.828 31.244 32.600 -0.880 0.000 1.403 216 M HN 0.112 nan 8.290 nan 0.000 0.454 217 Y N 1.791 121.896 120.300 -0.325 0.000 2.490 217 Y HA 0.067 4.617 4.550 0.001 0.000 0.281 217 Y C 2.053 177.930 175.900 -0.038 0.000 1.174 217 Y CA 0.313 58.319 58.100 -0.158 0.000 1.295 217 Y CB -0.931 37.498 38.460 -0.050 0.000 1.062 217 Y HN 0.560 nan 8.280 nan 0.000 0.522 218 N N 0.390 119.132 118.700 0.070 0.000 2.453 218 N HA -0.170 4.570 4.740 0.001 0.000 0.183 218 N C 0.820 176.369 175.510 0.064 0.000 1.041 218 N CA 1.486 54.615 53.050 0.132 0.000 0.900 218 N CB -0.622 37.955 38.487 0.150 0.000 0.961 218 N HN 0.418 nan 8.380 nan 0.000 0.443 219 D N -0.754 119.654 120.400 0.014 0.000 2.350 219 D HA -0.143 4.498 4.640 0.001 0.000 0.216 219 D C 0.160 176.471 176.300 0.019 0.000 0.968 219 D CA 0.233 54.232 54.000 -0.002 0.000 0.894 219 D CB -0.896 39.877 40.800 -0.045 0.000 0.909 219 D HN 0.238 nan 8.370 nan 0.000 0.520 220 N N -0.729 117.995 118.700 0.040 0.000 2.735 220 N HA -0.240 4.500 4.740 0.001 0.000 0.248 220 N C -0.896 174.618 175.510 0.007 0.000 1.083 220 N CA 0.757 53.821 53.050 0.022 0.000 0.703 220 N CB -1.110 37.384 38.487 0.012 0.000 1.005 220 N HN 0.234 nan 8.380 nan 0.000 0.550 221 K N 0.796 121.193 120.400 -0.005 0.000 2.436 221 K HA 0.144 4.464 4.320 0.001 0.000 0.282 221 K C 0.070 176.650 176.600 -0.034 0.000 1.044 221 K CA 0.425 56.672 56.287 -0.067 0.000 1.028 221 K CB 0.087 32.493 32.500 -0.157 0.000 0.919 221 K HN 0.307 nan 8.250 nan 0.000 0.474 222 T N 0.702 115.235 114.554 -0.034 0.000 2.950 222 T HA 0.749 5.099 4.350 0.001 0.000 0.288 222 T C -0.014 174.696 174.700 0.017 0.000 1.035 222 T CA -0.457 61.641 62.100 -0.003 0.000 1.028 222 T CB 1.354 70.223 68.868 0.001 0.000 1.109 222 T HN 0.451 nan 8.240 nan 0.000 0.514 223 V N -1.927 118.016 119.914 0.048 0.000 3.165 223 V HA 0.777 4.897 4.120 0.001 0.000 0.309 223 V C -1.594 174.539 176.094 0.065 0.000 1.267 223 V CA -1.218 61.134 62.300 0.087 0.000 1.067 223 V CB 1.696 33.613 31.823 0.156 0.000 1.082 223 V HN 0.969 nan 8.190 nan 0.000 0.451 224 D N 0.259 120.704 120.400 0.076 0.000 2.233 224 D HA 0.516 5.156 4.640 0.001 0.000 0.240 224 D C 1.208 177.565 176.300 0.094 0.000 1.074 224 D CA 0.433 54.474 54.000 0.067 0.000 0.838 224 D CB 2.104 42.938 40.800 0.057 0.000 1.124 224 D HN 0.826 nan 8.370 nan 0.000 0.475 225 S N 3.666 119.441 115.700 0.125 0.000 2.423 225 S HA -0.130 4.341 4.470 0.001 0.000 0.231 225 S C 1.479 176.154 174.600 0.125 0.000 1.014 225 S CA 0.460 58.749 58.200 0.148 0.000 0.965 225 S CB -0.081 63.261 63.200 0.237 0.000 0.785 225 S HN 0.414 nan 8.310 nan 0.000 0.495 226 K N 2.041 122.530 120.400 0.148 0.000 2.155 226 K HA 0.096 4.417 4.320 0.001 0.000 0.203 226 K C 2.025 178.659 176.600 0.056 0.000 1.052 226 K CA 1.412 57.759 56.287 0.100 0.000 0.948 226 K CB -0.527 32.048 32.500 0.124 0.000 0.728 226 K HN 0.657 nan 8.250 nan 0.000 0.448 227 S N 0.126 115.863 115.700 0.062 0.000 2.540 227 S HA 0.087 4.557 4.470 0.001 0.000 0.222 227 S C 0.845 175.472 174.600 0.045 0.000 1.008 227 S CA -0.537 57.691 58.200 0.046 0.000 0.939 227 S CB -0.445 62.784 63.200 0.048 0.000 0.865 227 S HN 0.050 nan 8.310 nan 0.000 0.499 228 V N 0.796 120.745 119.914 0.058 0.000 2.686 228 V HA 0.622 4.742 4.120 0.001 0.000 0.295 228 V C -0.692 175.416 176.094 0.023 0.000 1.055 228 V CA -0.680 61.661 62.300 0.067 0.000 1.050 228 V CB 0.332 32.228 31.823 0.120 0.000 0.984 228 V HN 0.121 nan 8.190 nan 0.000 0.482 229 K N 5.006 125.411 120.400 0.008 0.000 2.244 229 K HA 0.776 5.096 4.320 0.001 0.000 0.260 229 K C -0.852 175.689 176.600 -0.097 0.000 0.951 229 K CA -0.289 55.972 56.287 -0.045 0.000 0.826 229 K CB 1.955 34.436 32.500 -0.032 0.000 1.108 229 K HN 0.750 nan 8.250 nan 0.000 0.433 230 I N 2.342 122.808 120.570 -0.173 0.000 2.466 230 I HA 0.310 4.481 4.170 0.001 0.000 0.289 230 I C -0.732 175.225 176.117 -0.266 0.000 1.026 230 I CA -0.713 60.402 61.300 -0.308 0.000 1.078 230 I CB 2.082 39.845 38.000 -0.395 0.000 1.249 230 I HN 0.539 nan 8.210 nan 0.000 0.429 231 E N 5.823 125.878 120.200 -0.241 0.000 2.256 231 E HA 0.493 4.844 4.350 0.001 0.000 0.268 231 E C -1.051 175.373 176.600 -0.294 0.000 0.877 231 E CA -0.858 55.434 56.400 -0.180 0.000 0.757 231 E CB 3.237 32.917 29.700 -0.033 0.000 1.183 231 E HN 0.408 nan 8.360 nan 0.000 0.418 232 V N 0.574 120.286 119.914 -0.337 0.000 2.547 232 V HA 0.523 4.644 4.120 0.001 0.000 0.299 232 V C -1.119 174.661 176.094 -0.523 0.000 1.040 232 V CA -0.540 61.556 62.300 -0.340 0.000 0.913 232 V CB 1.111 32.802 31.823 -0.220 0.000 0.992 232 V HN 0.699 nan 8.190 nan 0.000 0.449 233 H N 5.719 124.482 119.070 -0.511 0.000 2.685 233 H HA 0.723 5.280 4.556 0.001 0.000 0.307 233 H C -0.479 174.603 175.328 -0.410 0.000 1.017 233 H CA -0.499 55.226 56.048 -0.538 0.000 1.237 233 H CB 1.278 30.410 29.762 -1.050 0.000 1.409 233 H HN 0.551 nan 8.280 nan 0.000 0.488 234 L N 1.973 123.082 121.223 -0.190 0.000 2.347 234 L HA 0.687 5.027 4.340 0.001 0.000 0.268 234 L C 0.574 177.452 176.870 0.013 0.000 1.019 234 L CA -0.700 54.036 54.840 -0.173 0.000 0.806 234 L CB 1.283 43.029 42.059 -0.521 0.000 1.339 234 L HN 0.805 nan 8.230 nan 0.000 0.463 235 T N -3.322 111.326 114.554 0.157 0.000 3.097 235 T HA 0.526 4.876 4.350 0.001 0.000 0.332 235 T C -0.373 174.493 174.700 0.277 0.000 1.269 235 T CA -0.771 61.439 62.100 0.184 0.000 1.076 235 T CB 1.241 70.178 68.868 0.115 0.000 1.209 235 T HN 0.694 nan 8.240 nan 0.000 0.474 236 T N 0.590 115.247 114.554 0.172 0.000 2.874 236 T HA 0.570 4.920 4.350 0.001 0.000 0.281 236 T C 0.005 174.708 174.700 0.005 0.000 0.994 236 T CA -0.954 61.163 62.100 0.029 0.000 1.015 236 T CB 0.670 69.518 68.868 -0.034 0.000 1.028 236 T HN 0.746 nan 8.240 nan 0.000 0.523 237 K N 1.485 121.853 120.400 -0.055 0.000 2.144 237 K HA 0.289 4.609 4.320 0.001 0.000 0.270 237 K C 0.471 177.056 176.600 -0.026 0.000 1.005 237 K CA -0.670 55.603 56.287 -0.025 0.000 0.932 237 K CB 0.602 33.078 32.500 -0.038 0.000 1.021 237 K HN 0.548 nan 8.250 nan 0.000 0.462 238 N N -0.014 118.681 118.700 -0.009 0.000 2.434 238 N HA 0.392 5.132 4.740 0.001 0.000 0.266 238 N C -0.183 175.320 175.510 -0.012 0.000 1.223 238 N CA -0.206 52.839 53.050 -0.008 0.000 0.972 238 N CB 1.618 40.106 38.487 0.001 0.000 1.207 238 N HN 0.706 nan 8.380 nan 0.000 0.525 239 G N 0.000 108.793 108.800 -0.011 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 45.093 45.100 -0.011 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925