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 2atp_1_A DATA FIRST_RESID 4 DATA SEQUENCE APELRIFPKK MDAELGQKVD LVcEVLGSVS QGCSWLFQNS SSKLPQPTFV DATA SEQUENCE VYMASSHNKI TWDEKLNSSK LFSAMRDTNN KYVLTLNKFS KENEGYYFcS DATA SEQUENCE VISNSVMYFS SVVPVLQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.422 177.584 -0.270 0.000 1.274 4 A CA 0.000 51.939 52.037 -0.164 0.000 0.836 4 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 5 P HA 0.241 nan 4.420 nan 0.000 0.267 5 P C -0.443 176.699 177.300 -0.264 0.000 1.195 5 P CA 0.372 63.206 63.100 -0.444 0.000 0.773 5 P CB 0.507 31.780 31.700 -0.711 0.000 0.837 6 E N 1.596 121.714 120.200 -0.137 0.000 2.260 6 E HA 0.360 4.711 4.350 0.001 0.000 0.266 6 E C -1.630 174.949 176.600 -0.036 0.000 0.887 6 E CA -0.638 55.732 56.400 -0.050 0.000 0.777 6 E CB 0.686 30.372 29.700 -0.024 0.000 1.205 6 E HN 0.162 nan 8.360 nan 0.000 0.414 7 L N 4.480 125.693 121.223 -0.018 0.000 2.296 7 L HA 0.484 4.825 4.340 0.001 0.000 0.286 7 L C 0.037 176.877 176.870 -0.050 0.000 1.023 7 L CA -0.442 54.381 54.840 -0.028 0.000 0.812 7 L CB 1.211 43.254 42.059 -0.027 0.000 1.223 7 L HN 0.375 nan 8.230 nan 0.000 0.421 8 R N 3.889 124.340 120.500 -0.082 0.000 2.532 8 R HA 0.629 4.970 4.340 0.001 0.000 0.295 8 R C -0.919 175.171 176.300 -0.350 0.000 0.968 8 R CA -0.675 55.269 56.100 -0.260 0.000 0.916 8 R CB 2.474 32.643 30.300 -0.218 0.000 1.124 8 R HN 0.587 nan 8.270 nan 0.000 0.463 9 I N 3.030 123.281 120.570 -0.531 0.000 2.542 9 I HA 0.306 4.477 4.170 0.001 0.000 0.278 9 I C -1.498 174.432 176.117 -0.312 0.000 1.069 9 I CA -0.657 60.485 61.300 -0.263 0.000 1.100 9 I CB 0.451 38.456 38.000 0.009 0.000 1.204 9 I HN 0.398 nan 8.210 nan 0.000 0.470 10 F N 8.536 128.568 119.950 0.137 0.000 2.420 10 F HA 0.618 5.145 4.527 0.001 0.000 0.342 10 F C -1.951 173.907 175.800 0.096 0.000 1.113 10 F CA -2.277 55.782 58.000 0.099 0.000 1.059 10 F CB 0.468 39.510 39.000 0.070 0.000 1.128 10 F HN 0.248 nan 8.300 nan 0.000 0.475 11 P HA 0.132 nan 4.420 nan 0.000 0.277 11 P C -0.048 177.329 177.300 0.129 0.000 1.271 11 P CA -0.437 62.776 63.100 0.188 0.000 0.795 11 P CB 1.297 33.062 31.700 0.109 0.000 1.101 12 K N -0.320 120.144 120.400 0.107 0.000 2.305 12 K HA 0.023 4.344 4.320 0.001 0.000 0.199 12 K C 1.031 177.687 176.600 0.093 0.000 1.047 12 K CA 1.170 57.504 56.287 0.079 0.000 0.976 12 K CB -0.123 32.417 32.500 0.067 0.000 0.765 12 K HN 0.622 nan 8.250 nan 0.000 0.474 13 K N -1.211 119.238 120.400 0.082 0.000 2.615 13 K HA 0.489 4.809 4.320 0.001 0.000 0.291 13 K C -1.464 175.154 176.600 0.030 0.000 1.017 13 K CA -0.935 55.394 56.287 0.070 0.000 0.882 13 K CB 1.200 33.739 32.500 0.065 0.000 1.522 13 K HN -0.171 nan 8.250 nan 0.000 0.412 14 M N 2.244 121.839 119.600 -0.007 0.000 2.272 14 M HA 0.283 4.763 4.480 0.001 0.000 0.240 14 M C -2.248 173.981 176.300 -0.119 0.000 0.991 14 M CA -0.533 54.727 55.300 -0.066 0.000 1.008 14 M CB 1.618 34.157 32.600 -0.103 0.000 2.221 14 M HN 0.645 nan 8.290 nan 0.000 0.469 15 D N 4.358 124.704 120.400 -0.090 0.000 2.422 15 D HA 0.514 5.155 4.640 0.001 0.000 0.227 15 D C -0.408 175.809 176.300 -0.140 0.000 1.190 15 D CA 0.153 54.098 54.000 -0.092 0.000 0.905 15 D CB 0.808 41.586 40.800 -0.037 0.000 1.034 15 D HN 0.701 nan 8.370 nan 0.000 0.507 16 A N 2.619 125.273 122.820 -0.276 0.000 2.312 16 A HA 0.356 4.676 4.320 0.001 0.000 0.328 16 A C 0.211 177.721 177.584 -0.123 0.000 1.158 16 A CA -0.704 51.135 52.037 -0.330 0.000 0.821 16 A CB 1.547 20.102 19.000 -0.741 0.000 1.170 16 A HN 0.480 nan 8.150 nan 0.000 0.490 17 E N 2.124 122.331 120.200 0.011 0.000 2.266 17 E HA 0.467 4.818 4.350 0.001 0.000 0.277 17 E C -0.628 176.140 176.600 0.279 0.000 1.018 17 E CA -0.583 55.894 56.400 0.129 0.000 0.840 17 E CB 0.619 30.358 29.700 0.064 0.000 1.082 17 E HN 0.633 nan 8.360 nan 0.000 0.395 18 L N 3.088 124.480 121.223 0.281 0.000 2.554 18 L HA -0.007 4.333 4.340 0.001 0.000 0.293 18 L C 1.529 178.475 176.870 0.126 0.000 1.252 18 L CA 1.228 56.183 54.840 0.193 0.000 0.862 18 L CB -0.091 41.970 42.059 0.004 0.000 1.113 18 L HN 1.095 nan 8.230 nan 0.000 0.510 19 G N 1.204 110.051 108.800 0.078 0.000 2.245 19 G HA2 -0.337 3.623 3.960 0.001 0.000 0.264 19 G HA3 -0.337 3.623 3.960 0.001 0.000 0.264 19 G C 0.359 175.296 174.900 0.062 0.000 0.985 19 G CA 0.500 45.623 45.100 0.038 0.000 0.625 19 G HN 0.694 nan 8.290 nan 0.000 0.536 20 Q N 0.796 120.667 119.800 0.118 0.000 2.337 20 Q HA 0.391 4.732 4.340 0.001 0.000 0.270 20 Q C 0.379 176.405 176.000 0.043 0.000 1.002 20 Q CA -0.153 55.686 55.803 0.059 0.000 0.888 20 Q CB 0.375 29.129 28.738 0.027 0.000 1.222 20 Q HN 0.386 nan 8.270 nan 0.000 0.400 21 K N 3.442 123.841 120.400 -0.002 0.000 2.276 21 K HA 0.294 4.615 4.320 0.001 0.000 0.285 21 K C -1.523 175.047 176.600 -0.049 0.000 1.062 21 K CA -0.448 55.825 56.287 -0.023 0.000 0.918 21 K CB 0.802 33.286 32.500 -0.026 0.000 1.055 21 K HN 0.437 nan 8.250 nan 0.000 0.477 22 V N 4.323 124.191 119.914 -0.076 0.000 2.409 22 V HA 0.188 4.309 4.120 0.001 0.000 0.291 22 V C -0.865 175.154 176.094 -0.125 0.000 1.020 22 V CA -0.972 61.259 62.300 -0.115 0.000 0.848 22 V CB 1.646 33.362 31.823 -0.178 0.000 0.990 22 V HN 0.767 nan 8.190 nan 0.000 0.430 23 D N 5.192 125.535 120.400 -0.095 0.000 2.373 23 D HA 0.492 5.133 4.640 0.001 0.000 0.227 23 D C -0.384 175.868 176.300 -0.079 0.000 1.091 23 D CA -0.020 53.928 54.000 -0.087 0.000 0.840 23 D CB 1.837 42.615 40.800 -0.037 0.000 1.060 23 D HN 0.335 nan 8.370 nan 0.000 0.502 24 L N 1.994 123.117 121.223 -0.166 0.000 2.282 24 L HA 0.477 4.817 4.340 0.001 0.000 0.288 24 L C -0.270 176.660 176.870 0.101 0.000 1.033 24 L CA -0.914 53.862 54.840 -0.105 0.000 0.807 24 L CB 1.565 43.367 42.059 -0.428 0.000 1.209 24 L HN -0.030 nan 8.230 nan 0.000 0.423 25 V N 2.291 122.395 119.914 0.317 0.000 2.487 25 V HA 0.252 4.373 4.120 0.001 0.000 0.298 25 V C -0.448 175.929 176.094 0.471 0.000 1.028 25 V CA -0.637 61.911 62.300 0.413 0.000 0.860 25 V CB 1.947 33.961 31.823 0.317 0.000 0.991 25 V HN 0.891 nan 8.190 nan 0.000 0.427 26 c N 5.230 124.105 118.600 0.457 0.000 2.264 26 c HA 0.511 5.081 4.570 0.001 0.000 0.322 26 c C 0.220 174.430 174.090 0.201 0.000 1.210 26 c CA -0.484 55.953 56.329 0.181 0.000 1.539 26 c CB -0.448 41.953 42.510 -0.180 0.000 2.167 26 c HN 1.024 nan 8.230 nan 0.000 0.463 27 E N 4.597 124.904 120.200 0.179 0.000 2.046 27 E HA 0.412 4.763 4.350 0.001 0.000 0.279 27 E C -0.784 175.877 176.600 0.101 0.000 0.989 27 E CA -0.220 56.285 56.400 0.175 0.000 0.798 27 E CB 1.255 31.129 29.700 0.291 0.000 1.086 27 E HN 0.664 nan 8.360 nan 0.000 0.399 28 V N 6.718 126.689 119.914 0.096 0.000 2.439 28 V HA 0.382 4.503 4.120 0.001 0.000 0.282 28 V C -0.364 175.741 176.094 0.017 0.000 1.039 28 V CA -0.326 61.997 62.300 0.039 0.000 0.913 28 V CB 0.769 32.615 31.823 0.038 0.000 0.983 28 V HN 0.710 nan 8.190 nan 0.000 0.460 29 L N 4.959 126.173 121.223 -0.014 0.000 2.492 29 L HA 0.632 4.973 4.340 0.001 0.000 0.263 29 L C 1.310 178.148 176.870 -0.055 0.000 1.062 29 L CA -0.574 54.253 54.840 -0.022 0.000 0.817 29 L CB 0.511 42.565 42.059 -0.008 0.000 1.441 29 L HN 0.777 nan 8.230 nan 0.000 0.493 30 G N 1.075 109.847 108.800 -0.047 0.000 2.465 30 G HA2 -0.040 3.920 3.960 0.001 0.000 0.310 30 G HA3 -0.040 3.920 3.960 0.001 0.000 0.310 30 G C -0.021 174.827 174.900 -0.087 0.000 0.299 30 G CA 0.896 45.962 45.100 -0.057 0.000 1.113 30 G HN 0.400 nan 8.290 nan 0.000 0.469 31 S N -0.307 115.347 115.700 -0.078 0.000 2.611 31 S HA 0.298 4.768 4.470 0.001 0.000 0.270 31 S C 0.500 175.062 174.600 -0.064 0.000 1.131 31 S CA -0.122 58.022 58.200 -0.094 0.000 0.826 31 S CB 1.129 64.232 63.200 -0.161 0.000 1.095 31 S HN 0.642 nan 8.310 nan 0.000 0.461 32 V N 2.566 122.445 119.914 -0.059 0.000 3.636 32 V HA 0.102 4.223 4.120 0.001 0.000 0.279 32 V C 0.929 177.006 176.094 -0.028 0.000 1.263 32 V CA 0.607 62.887 62.300 -0.034 0.000 1.182 32 V CB -1.267 30.543 31.823 -0.022 0.000 0.955 32 V HN 0.808 nan 8.190 nan 0.000 0.443 33 S N 1.071 116.744 115.700 -0.045 0.000 2.573 33 S HA -0.096 4.375 4.470 0.001 0.000 0.297 33 S C 1.208 175.802 174.600 -0.010 0.000 1.280 33 S CA 0.425 58.604 58.200 -0.036 0.000 1.061 33 S CB 0.631 63.795 63.200 -0.059 0.000 0.812 33 S HN 0.723 nan 8.310 nan 0.000 0.500 34 Q N 3.576 123.389 119.800 0.021 0.000 2.062 34 Q HA 0.421 4.762 4.340 0.001 0.000 0.196 34 Q C 0.959 176.993 176.000 0.057 0.000 0.967 34 Q CA 0.603 56.446 55.803 0.067 0.000 0.832 34 Q CB -0.212 28.607 28.738 0.134 0.000 0.899 34 Q HN 0.949 nan 8.270 nan 0.000 0.442 35 G N -0.816 107.984 108.800 0.001 0.000 2.427 35 G HA2 0.413 4.374 3.960 0.001 0.000 0.306 35 G HA3 0.413 4.374 3.960 0.001 0.000 0.306 35 G C -2.064 172.521 174.900 -0.526 0.000 1.280 35 G CA -0.265 44.647 45.100 -0.314 0.000 0.837 35 G HN 0.214 nan 8.290 nan 0.000 0.482 36 C N -0.279 118.381 119.300 -1.068 0.000 2.712 36 C HA 0.883 5.344 4.460 0.001 0.000 0.308 36 C C -0.028 174.572 174.990 -0.650 0.000 1.201 36 C CA -0.262 58.202 59.018 -0.924 0.000 1.554 36 C CB 1.059 27.878 27.740 -1.534 0.000 2.117 36 C HN 0.821 nan 8.230 nan 0.000 0.480 37 S N 2.295 117.807 115.700 -0.314 0.000 2.503 37 S HA 0.606 5.076 4.470 0.001 0.000 0.301 37 S C -1.434 173.007 174.600 -0.265 0.000 1.087 37 S CA -0.280 57.886 58.200 -0.056 0.000 1.042 37 S CB 0.907 64.283 63.200 0.294 0.000 1.043 37 S HN 0.744 nan 8.310 nan 0.000 0.489 38 W N 2.566 123.740 121.300 -0.211 0.000 2.469 38 W HA 0.655 5.316 4.660 0.002 0.000 0.320 38 W C -0.671 175.703 176.519 -0.241 0.000 1.086 38 W CA -0.530 56.688 57.345 -0.212 0.000 1.211 38 W CB 0.772 30.079 29.460 -0.256 0.000 1.298 38 W HN 0.390 nan 8.180 nan 0.000 0.525 39 L N 3.631 124.831 121.223 -0.037 0.000 2.323 39 L HA 0.707 5.047 4.340 0.001 0.000 0.265 39 L C -0.925 175.871 176.870 -0.123 0.000 1.012 39 L CA -1.188 53.501 54.840 -0.251 0.000 0.820 39 L CB 1.584 43.186 42.059 -0.760 0.000 1.334 39 L HN 0.258 nan 8.230 nan 0.000 0.427 40 F N 0.386 120.177 119.950 -0.265 0.000 2.628 40 F HA 0.451 4.978 4.527 0.001 0.000 0.309 40 F C -1.572 174.159 175.800 -0.114 0.000 1.108 40 F CA -0.393 57.434 58.000 -0.289 0.000 0.971 40 F CB 1.896 40.670 39.000 -0.376 0.000 1.279 40 F HN 0.433 nan 8.300 nan 0.000 0.441 41 Q N 4.519 123.909 119.800 -0.683 0.000 2.363 41 Q HA 0.298 4.639 4.340 0.001 0.000 0.265 41 Q C -1.131 174.267 176.000 -1.003 0.000 1.032 41 Q CA -1.079 54.369 55.803 -0.592 0.000 0.746 41 Q CB 1.242 29.940 28.738 -0.066 0.000 1.237 41 Q HN 0.630 nan 8.270 nan 0.000 0.475 42 N N 0.451 118.425 118.700 -1.210 0.000 2.442 42 N HA -0.032 4.709 4.740 0.001 0.000 0.265 42 N C 0.697 176.114 175.510 -0.154 0.000 1.138 42 N CA -0.218 52.455 53.050 -0.628 0.000 0.956 42 N CB 1.102 39.494 38.487 -0.158 0.000 1.067 42 N HN 0.472 nan 8.380 nan 0.000 0.474 43 S N 0.780 116.476 115.700 -0.006 0.000 2.500 43 S HA -0.181 4.290 4.470 0.001 0.000 0.239 43 S C 1.087 175.721 174.600 0.057 0.000 0.989 43 S CA 0.573 58.822 58.200 0.082 0.000 0.951 43 S CB -0.646 62.619 63.200 0.108 0.000 0.759 43 S HN 0.683 nan 8.310 nan 0.000 0.523 44 S N 0.280 116.007 115.700 0.046 0.000 2.685 44 S HA 0.453 4.924 4.470 0.001 0.000 0.240 44 S C 0.124 174.740 174.600 0.027 0.000 0.967 44 S CA -0.392 57.833 58.200 0.042 0.000 1.009 44 S CB -0.231 63.000 63.200 0.052 0.000 0.776 44 S HN 0.350 nan 8.310 nan 0.000 0.467 45 S N 0.181 115.888 115.700 0.011 0.000 2.541 45 S HA 0.509 4.980 4.470 0.001 0.000 0.280 45 S C 0.349 174.949 174.600 -0.000 0.000 1.112 45 S CA -0.732 57.470 58.200 0.002 0.000 0.925 45 S CB 1.137 64.328 63.200 -0.015 0.000 1.067 45 S HN 0.130 nan 8.310 nan 0.000 0.479 46 K N 2.117 122.519 120.400 0.003 0.000 2.432 46 K HA 0.201 4.522 4.320 0.001 0.000 0.196 46 K C 0.203 176.800 176.600 -0.005 0.000 1.038 46 K CA 0.289 56.577 56.287 0.001 0.000 0.986 46 K CB -0.216 32.286 32.500 0.004 0.000 0.782 46 K HN 0.464 nan 8.250 nan 0.000 0.485 47 L N 2.681 123.900 121.223 -0.008 0.000 2.361 47 L HA 0.114 4.454 4.340 0.001 0.000 0.278 47 L C -1.482 175.374 176.870 -0.023 0.000 1.113 47 L CA -1.069 53.765 54.840 -0.010 0.000 0.849 47 L CB 0.616 42.672 42.059 -0.004 0.000 1.155 47 L HN -0.125 nan 8.230 nan 0.000 0.452 48 P HA -0.032 nan 4.420 nan 0.000 0.241 48 P C 0.262 177.545 177.300 -0.030 0.000 1.191 48 P CA 0.319 63.398 63.100 -0.034 0.000 0.771 48 P CB 0.234 31.912 31.700 -0.036 0.000 0.929 49 Q N 0.973 120.765 119.800 -0.014 0.000 2.259 49 Q HA 0.298 4.638 4.340 0.001 0.000 0.249 49 Q C -2.694 173.316 176.000 0.017 0.000 0.914 49 Q CA -2.185 53.624 55.803 0.010 0.000 0.904 49 Q CB 0.176 28.928 28.738 0.022 0.000 1.213 49 Q HN 0.010 nan 8.270 nan 0.000 0.428 50 P HA 0.098 nan 4.420 nan 0.000 0.269 50 P C -0.929 176.414 177.300 0.072 0.000 1.209 50 P CA 0.209 63.357 63.100 0.080 0.000 0.776 50 P CB 0.702 32.534 31.700 0.220 0.000 0.876 51 T N -0.526 114.068 114.554 0.068 0.000 2.887 51 T HA 0.514 4.864 4.350 0.001 0.000 0.288 51 T C -0.508 174.313 174.700 0.201 0.000 1.021 51 T CA -0.786 61.401 62.100 0.145 0.000 1.000 51 T CB 0.651 69.614 68.868 0.157 0.000 1.034 51 T HN 0.112 nan 8.240 nan 0.000 0.467 52 F N 2.718 122.712 119.950 0.073 0.000 2.495 52 F HA 0.449 4.977 4.527 0.002 0.000 0.365 52 F C 0.593 176.449 175.800 0.095 0.000 1.090 52 F CA -0.177 57.864 58.000 0.067 0.000 1.235 52 F CB 0.564 39.600 39.000 0.059 0.000 1.119 52 F HN 0.432 nan 8.300 nan 0.000 0.562 53 V N 5.064 124.629 119.914 -0.580 0.000 2.870 53 V HA 0.207 4.328 4.120 0.001 0.000 0.232 53 V C -0.137 175.484 176.094 -0.788 0.000 1.161 53 V CA 0.862 62.870 62.300 -0.487 0.000 1.204 53 V CB 0.582 32.161 31.823 -0.406 0.000 1.003 53 V HN 0.607 nan 8.190 nan 0.000 0.499 54 V N -1.491 117.815 119.914 -1.013 0.000 3.188 54 V HA 0.608 4.729 4.120 0.001 0.000 0.305 54 V C -1.487 174.288 176.094 -0.531 0.000 1.232 54 V CA -0.968 60.758 62.300 -0.957 0.000 1.043 54 V CB 2.175 33.344 31.823 -1.090 0.000 1.068 54 V HN 0.354 nan 8.190 nan 0.000 0.439 55 Y N 1.590 121.702 120.300 -0.313 0.000 2.470 55 Y HA 0.852 5.402 4.550 0.001 0.000 0.341 55 Y C -1.054 174.795 175.900 -0.084 0.000 1.021 55 Y CA -0.849 57.224 58.100 -0.046 0.000 1.025 55 Y CB 2.289 40.903 38.460 0.256 0.000 1.266 55 Y HN 0.765 nan 8.280 nan 0.000 0.448 56 M N 5.200 124.354 119.600 -0.743 0.000 2.457 56 M HA 0.717 5.198 4.480 0.001 0.000 0.300 56 M C -0.679 175.245 176.300 -0.626 0.000 1.141 56 M CA -0.946 54.117 55.300 -0.394 0.000 0.901 56 M CB 2.306 34.900 32.600 -0.010 0.000 1.687 56 M HN 0.814 nan 8.290 nan 0.000 0.449 57 A N 0.930 123.633 122.820 -0.195 0.000 2.271 57 A HA 0.576 4.897 4.320 0.001 0.000 0.288 57 A C 0.786 178.371 177.584 0.002 0.000 1.094 57 A CA -0.134 51.853 52.037 -0.084 0.000 0.828 57 A CB 0.409 19.473 19.000 0.106 0.000 1.091 57 A HN 0.959 nan 8.150 nan 0.000 0.493 58 S N -0.850 114.828 115.700 -0.037 0.000 2.502 58 S HA 0.067 4.538 4.470 0.001 0.000 0.215 58 S C 1.154 175.676 174.600 -0.130 0.000 1.009 58 S CA 0.936 59.127 58.200 -0.015 0.000 0.908 58 S CB 0.192 63.414 63.200 0.038 0.000 0.801 58 S HN 0.548 nan 8.310 nan 0.000 0.505 59 S N 0.562 116.084 115.700 -0.296 0.000 2.599 59 S HA 0.309 4.780 4.470 0.001 0.000 0.236 59 S C 0.219 174.658 174.600 -0.268 0.000 1.077 59 S CA -0.284 57.714 58.200 -0.337 0.000 0.906 59 S CB -0.032 62.894 63.200 -0.457 0.000 0.804 59 S HN 0.615 nan 8.310 nan 0.000 0.497 60 H N 1.537 120.637 119.070 0.049 0.000 2.530 60 H HA 0.466 5.022 4.556 0.001 0.000 0.342 60 H C -0.251 175.106 175.328 0.049 0.000 1.312 60 H CA -0.811 55.268 56.048 0.050 0.000 1.376 60 H CB 0.193 29.995 29.762 0.067 0.000 1.692 60 H HN 0.058 nan 8.280 nan 0.000 0.622 61 N N 0.653 119.465 118.700 0.187 0.000 2.389 61 N HA 0.086 4.826 4.740 0.001 0.000 0.260 61 N C -0.420 175.163 175.510 0.122 0.000 1.191 61 N CA -0.196 52.923 53.050 0.115 0.000 0.885 61 N CB 0.452 38.990 38.487 0.084 0.000 1.162 61 N HN 0.233 nan 8.380 nan 0.000 0.512 62 K N 0.632 121.129 120.400 0.162 0.000 2.201 62 K HA 0.481 4.802 4.320 0.001 0.000 0.278 62 K C -0.247 176.442 176.600 0.148 0.000 1.027 62 K CA -0.085 56.296 56.287 0.157 0.000 0.909 62 K CB 1.264 33.872 32.500 0.180 0.000 1.062 62 K HN 0.057 nan 8.250 nan 0.000 0.465 63 I N 3.281 123.923 120.570 0.120 0.000 2.466 63 I HA 0.185 4.356 4.170 0.001 0.000 0.279 63 I C -0.663 175.484 176.117 0.050 0.000 1.033 63 I CA -0.577 60.751 61.300 0.046 0.000 1.123 63 I CB 1.868 39.882 38.000 0.024 0.000 1.237 63 I HN 0.435 nan 8.210 nan 0.000 0.460 64 T N 4.198 118.805 114.554 0.088 0.000 2.743 64 T HA 0.323 4.674 4.350 0.001 0.000 0.292 64 T C -0.498 174.248 174.700 0.077 0.000 0.972 64 T CA -0.298 61.898 62.100 0.159 0.000 0.967 64 T CB 0.477 69.490 68.868 0.242 0.000 0.926 64 T HN 0.282 nan 8.240 nan 0.000 0.459 65 W N 1.381 122.781 121.300 0.167 0.000 2.298 65 W HA 0.370 5.031 4.660 0.001 0.000 0.358 65 W C 0.688 177.326 176.519 0.198 0.000 1.241 65 W CA -0.701 56.699 57.345 0.091 0.000 1.385 65 W CB 0.477 29.969 29.460 0.053 0.000 1.225 65 W HN 0.444 nan 8.180 nan 0.000 0.654 66 D N 1.310 121.977 120.400 0.444 0.000 2.390 66 D HA -0.051 4.590 4.640 0.001 0.000 0.249 66 D C 0.965 177.454 176.300 0.316 0.000 1.144 66 D CA 0.237 54.493 54.000 0.428 0.000 0.880 66 D CB 1.097 42.102 40.800 0.341 0.000 1.182 66 D HN 0.311 nan 8.370 nan 0.000 0.451 67 E N 2.971 123.320 120.200 0.248 0.000 2.463 67 E HA -0.142 4.209 4.350 0.001 0.000 0.201 67 E C 1.054 177.733 176.600 0.132 0.000 1.045 67 E CA 0.807 57.311 56.400 0.172 0.000 0.872 67 E CB 0.049 29.827 29.700 0.130 0.000 0.797 67 E HN 0.568 nan 8.360 nan 0.000 0.538 68 K N -0.371 120.117 120.400 0.147 0.000 2.244 68 K HA 0.206 4.527 4.320 0.001 0.000 0.200 68 K C 2.024 178.686 176.600 0.103 0.000 1.052 68 K CA 0.025 56.380 56.287 0.114 0.000 0.980 68 K CB 0.252 32.826 32.500 0.123 0.000 0.838 68 K HN 0.020 nan 8.250 nan 0.000 0.481 69 L N 1.438 122.747 121.223 0.142 0.000 2.395 69 L HA -0.004 4.337 4.340 0.001 0.000 0.218 69 L C 0.633 177.474 176.870 -0.049 0.000 1.130 69 L CA 0.039 54.945 54.840 0.111 0.000 0.826 69 L CB -0.181 42.010 42.059 0.221 0.000 0.941 69 L HN 0.200 nan 8.230 nan 0.000 0.451 70 N N -0.427 118.266 118.700 -0.013 0.000 2.513 70 N HA 0.001 4.742 4.740 0.001 0.000 0.268 70 N C 0.647 176.095 175.510 -0.103 0.000 1.180 70 N CA 0.945 53.921 53.050 -0.124 0.000 0.948 70 N CB 1.043 39.546 38.487 0.027 0.000 1.083 70 N HN 0.084 nan 8.380 nan 0.000 0.455 71 S N -0.340 115.265 115.700 -0.158 0.000 1.794 71 S HA -0.175 4.296 4.470 0.001 0.000 0.246 71 S C 0.045 174.575 174.600 -0.116 0.000 1.023 71 S CA 0.826 58.962 58.200 -0.106 0.000 1.311 71 S CB -1.335 61.834 63.200 -0.051 0.000 1.603 71 S HN 0.674 nan 8.310 nan 0.000 0.545 72 S N 1.973 117.591 115.700 -0.136 0.000 2.422 72 S HA 0.496 4.967 4.470 0.001 0.000 0.308 72 S C -0.524 173.973 174.600 -0.172 0.000 1.097 72 S CA -0.460 57.667 58.200 -0.121 0.000 1.099 72 S CB 0.653 63.811 63.200 -0.071 0.000 0.976 72 S HN 0.313 nan 8.310 nan 0.000 0.471 73 K N 4.805 125.108 120.400 -0.162 0.000 2.285 73 K HA 0.395 4.715 4.320 0.001 0.000 0.286 73 K C 0.336 176.811 176.600 -0.208 0.000 1.072 73 K CA -0.165 56.016 56.287 -0.177 0.000 0.913 73 K CB 0.314 32.732 32.500 -0.136 0.000 1.067 73 K HN 0.810 nan 8.250 nan 0.000 0.479 74 L N 0.695 121.749 121.223 -0.283 0.000 4.914 74 L HA 0.353 4.694 4.340 0.001 0.000 0.494 74 L C -0.927 175.545 176.870 -0.662 0.000 0.929 74 L CA -0.562 54.001 54.840 -0.461 0.000 1.912 74 L CB -0.044 41.670 42.059 -0.575 0.000 1.710 74 L HN 0.329 nan 8.230 nan 0.000 0.601 75 F N 1.174 121.035 119.950 -0.147 0.000 2.631 75 F HA 0.806 5.334 4.527 0.003 0.000 0.308 75 F C -0.163 175.581 175.800 -0.093 0.000 1.097 75 F CA -0.486 57.457 58.000 -0.095 0.000 0.952 75 F CB 2.325 41.307 39.000 -0.031 0.000 1.307 75 F HN 0.099 nan 8.300 nan 0.000 0.450 76 S N 1.200 117.104 115.700 0.340 0.000 2.537 76 S HA 0.927 5.398 4.470 0.001 0.000 0.271 76 S C -1.467 173.349 174.600 0.362 0.000 1.148 76 S CA -0.824 57.566 58.200 0.315 0.000 0.868 76 S CB 1.760 65.035 63.200 0.126 0.000 1.115 76 S HN 1.094 nan 8.310 nan 0.000 0.461 77 A N 2.346 125.394 122.820 0.381 0.000 2.469 77 A HA 0.982 5.303 4.320 0.001 0.000 0.299 77 A C -0.636 177.011 177.584 0.104 0.000 1.098 77 A CA -1.017 51.106 52.037 0.143 0.000 0.737 77 A CB 1.644 20.606 19.000 -0.063 0.000 1.312 77 A HN 1.765 nan 8.150 nan 0.000 0.414 78 M N 0.264 119.902 119.600 0.063 0.000 2.534 78 M HA 0.638 5.119 4.480 0.001 0.000 0.280 78 M C -1.085 175.225 176.300 0.016 0.000 1.217 78 M CA -0.571 54.753 55.300 0.042 0.000 0.893 78 M CB 2.017 34.636 32.600 0.031 0.000 1.730 78 M HN 0.640 nan 8.290 nan 0.000 0.483 79 R N 1.363 121.841 120.500 -0.038 0.000 2.387 79 R HA 0.446 4.787 4.340 0.001 0.000 0.314 79 R C -1.739 174.469 176.300 -0.155 0.000 0.958 79 R CA -0.298 55.703 56.100 -0.164 0.000 0.846 79 R CB 1.359 31.535 30.300 -0.206 0.000 1.147 79 R HN 0.933 nan 8.270 nan 0.000 0.447 80 D N 2.185 122.474 120.400 -0.186 0.000 2.373 80 D HA 0.149 4.790 4.640 0.001 0.000 0.227 80 D C -0.525 175.685 176.300 -0.150 0.000 1.091 80 D CA 0.044 53.968 54.000 -0.126 0.000 0.840 80 D CB 0.929 41.681 40.800 -0.078 0.000 1.060 80 D HN 0.655 nan 8.370 nan 0.000 0.502 81 T N 3.110 117.594 114.554 -0.117 0.000 4.096 81 T HA -0.248 4.103 4.350 0.001 0.000 0.343 81 T C 0.541 175.160 174.700 -0.135 0.000 0.756 81 T CA 0.554 62.592 62.100 -0.104 0.000 1.914 81 T CB -1.536 67.285 68.868 -0.078 0.000 1.873 81 T HN 0.773 nan 8.240 nan 0.000 0.850 82 N N -0.063 118.528 118.700 -0.182 0.000 2.857 82 N HA -0.245 4.496 4.740 0.001 0.000 0.242 82 N C 0.768 176.128 175.510 -0.249 0.000 0.983 82 N CA 1.904 54.834 53.050 -0.200 0.000 0.934 82 N CB -0.989 37.430 38.487 -0.112 0.000 1.115 82 N HN 0.963 nan 8.380 nan 0.000 0.593 83 N N -0.838 117.681 118.700 -0.302 0.000 2.008 83 N HA -0.003 4.738 4.740 0.001 0.000 0.228 83 N C -0.521 174.835 175.510 -0.256 0.000 1.375 83 N CA 0.026 52.946 53.050 -0.217 0.000 0.856 83 N CB 0.577 39.024 38.487 -0.067 0.000 1.096 83 N HN 0.058 nan 8.380 nan 0.000 0.489 84 K N 1.010 121.206 120.400 -0.340 0.000 2.293 84 K HA 0.265 4.585 4.320 0.001 0.000 0.267 84 K C -1.435 174.985 176.600 -0.299 0.000 1.010 84 K CA -0.498 55.693 56.287 -0.161 0.000 0.875 84 K CB 1.144 33.615 32.500 -0.048 0.000 1.106 84 K HN 0.036 nan 8.250 nan 0.000 0.450 85 Y N 1.580 121.933 120.300 0.088 0.000 2.385 85 Y HA 0.209 4.759 4.550 0.001 0.000 0.341 85 Y C 0.142 176.255 175.900 0.355 0.000 0.965 85 Y CA -0.958 57.238 58.100 0.160 0.000 1.180 85 Y CB 1.102 39.608 38.460 0.077 0.000 1.139 85 Y HN 0.170 nan 8.280 nan 0.000 0.502 86 V N 5.621 125.720 119.914 0.308 0.000 2.394 86 V HA 0.371 4.492 4.120 0.001 0.000 0.282 86 V C -0.583 175.515 176.094 0.006 0.000 1.031 86 V CA -0.780 61.629 62.300 0.180 0.000 0.881 86 V CB 1.473 33.339 31.823 0.070 0.000 0.982 86 V HN 0.538 nan 8.190 nan 0.000 0.451 87 L N 5.328 126.359 121.223 -0.321 0.000 2.349 87 L HA 0.782 5.122 4.340 0.001 0.000 0.278 87 L C 0.072 176.707 176.870 -0.392 0.000 0.996 87 L CA 0.157 54.641 54.840 -0.593 0.000 0.825 87 L CB 2.040 43.155 42.059 -1.574 0.000 1.243 87 L HN 0.847 nan 8.230 nan 0.000 0.412 88 T N 3.171 117.636 114.554 -0.148 0.000 2.823 88 T HA 0.638 4.989 4.350 0.001 0.000 0.279 88 T C -0.517 174.169 174.700 -0.023 0.000 0.998 88 T CA -0.685 61.355 62.100 -0.100 0.000 0.994 88 T CB 1.044 69.882 68.868 -0.049 0.000 0.960 88 T HN 0.385 nan 8.240 nan 0.000 0.448 89 L N 5.381 126.545 121.223 -0.099 0.000 2.268 89 L HA 0.375 4.716 4.340 0.001 0.000 0.289 89 L C 1.510 178.313 176.870 -0.111 0.000 1.064 89 L CA -0.185 54.567 54.840 -0.148 0.000 0.824 89 L CB -0.142 41.829 42.059 -0.146 0.000 1.202 89 L HN 0.691 nan 8.230 nan 0.000 0.433 90 N N 2.664 121.287 118.700 -0.129 0.000 2.000 90 N HA -0.154 4.586 4.740 0.001 0.000 0.197 90 N C 0.273 175.741 175.510 -0.071 0.000 1.076 90 N CA 1.448 54.443 53.050 -0.090 0.000 0.869 90 N CB -0.036 38.388 38.487 -0.105 0.000 1.068 90 N HN 0.444 nan 8.380 nan 0.000 0.426 91 K N 0.814 121.158 120.400 -0.093 0.000 2.354 91 K HA 0.150 4.471 4.320 0.001 0.000 0.257 91 K C -0.901 175.659 176.600 -0.066 0.000 1.062 91 K CA -0.540 55.712 56.287 -0.059 0.000 0.971 91 K CB 0.379 32.834 32.500 -0.075 0.000 1.305 91 K HN 0.084 nan 8.250 nan 0.000 0.449 92 F N 3.949 123.823 119.950 -0.127 0.000 2.506 92 F HA -0.107 4.419 4.527 -0.001 0.000 0.387 92 F C 0.578 176.323 175.800 -0.091 0.000 1.053 92 F CA 0.327 58.255 58.000 -0.121 0.000 1.083 92 F CB -0.108 38.840 39.000 -0.087 0.000 1.010 92 F HN 0.466 nan 8.300 nan 0.000 0.551 93 S N 4.454 119.710 115.700 -0.740 0.000 2.694 93 S HA 0.421 4.892 4.470 0.001 0.000 0.286 93 S C 0.863 174.965 174.600 -0.830 0.000 1.080 93 S CA -0.520 57.281 58.200 -0.665 0.000 0.953 93 S CB 1.211 64.205 63.200 -0.343 0.000 1.313 93 S HN 0.533 nan 8.310 nan 0.000 0.555 94 K N 0.698 120.843 120.400 -0.426 0.000 2.365 94 K HA 0.193 4.514 4.320 0.001 0.000 0.197 94 K C 1.668 178.194 176.600 -0.124 0.000 1.042 94 K CA 1.012 57.144 56.287 -0.258 0.000 0.987 94 K CB -0.421 31.996 32.500 -0.139 0.000 0.779 94 K HN 0.684 nan 8.250 nan 0.000 0.484 95 E N -0.607 119.512 120.200 -0.136 0.000 2.274 95 E HA -0.078 4.273 4.350 0.001 0.000 0.194 95 E C 0.953 177.580 176.600 0.044 0.000 0.996 95 E CA 1.007 57.391 56.400 -0.027 0.000 0.840 95 E CB -0.022 29.631 29.700 -0.078 0.000 0.772 95 E HN 0.393 nan 8.360 nan 0.000 0.491 96 N N 0.808 119.484 118.700 -0.040 0.000 2.405 96 N HA -0.038 4.703 4.740 0.001 0.000 0.175 96 N C 0.179 175.954 175.510 0.442 0.000 1.051 96 N CA 0.000 53.101 53.050 0.084 0.000 0.899 96 N CB 0.336 38.871 38.487 0.080 0.000 1.000 96 N HN 0.072 nan 8.380 nan 0.000 0.451 97 E N 0.603 121.057 120.200 0.422 0.000 2.493 97 E HA 0.252 4.603 4.350 0.001 0.000 0.255 97 E C 0.302 177.144 176.600 0.402 0.000 0.999 97 E CA 0.114 56.800 56.400 0.476 0.000 0.934 97 E CB 0.048 29.934 29.700 0.310 0.000 0.940 97 E HN 0.340 nan 8.360 nan 0.000 0.473 98 G N 3.324 112.293 108.800 0.281 0.000 2.367 98 G HA2 0.061 4.022 3.960 0.001 0.000 0.272 98 G HA3 0.061 4.022 3.960 0.001 0.000 0.272 98 G C -1.917 172.827 174.900 -0.261 0.000 1.271 98 G CA -0.888 44.207 45.100 -0.009 0.000 0.893 98 G HN 0.418 nan 8.290 nan 0.000 0.485 99 Y N -0.157 120.217 120.300 0.123 0.000 2.352 99 Y HA 0.748 5.299 4.550 0.002 0.000 0.339 99 Y C -0.632 175.402 175.900 0.224 0.000 0.992 99 Y CA -0.569 57.660 58.100 0.215 0.000 1.100 99 Y CB 1.918 40.471 38.460 0.155 0.000 1.192 99 Y HN 0.488 nan 8.280 nan 0.000 0.458 100 Y N 3.620 124.244 120.300 0.541 0.000 2.485 100 Y HA 0.666 5.217 4.550 0.001 0.000 0.345 100 Y C -0.647 175.627 175.900 0.623 0.000 0.998 100 Y CA -1.499 56.915 58.100 0.523 0.000 1.059 100 Y CB 1.867 40.567 38.460 0.399 0.000 1.234 100 Y HN 0.524 nan 8.280 nan 0.000 0.461 101 F N -0.097 120.206 119.950 0.588 0.000 2.703 101 F HA 0.712 5.240 4.527 0.001 0.000 0.308 101 F C -1.317 174.559 175.800 0.126 0.000 1.126 101 F CA -1.813 56.389 58.000 0.335 0.000 0.959 101 F CB 0.361 39.500 39.000 0.232 0.000 1.297 101 F HN 0.608 nan 8.300 nan 0.000 0.441 102 c N 0.576 119.136 118.600 -0.068 0.000 2.399 102 c HA 0.932 5.502 4.570 0.001 0.000 0.348 102 c C -0.239 173.816 174.090 -0.059 0.000 1.183 102 c CA -0.661 55.377 56.329 -0.484 0.000 2.023 102 c CB 1.009 42.837 42.510 -1.136 0.000 2.361 102 c HN 1.075 nan 8.230 nan 0.000 0.521 103 S N -0.198 115.407 115.700 -0.158 0.000 2.564 103 S HA 0.853 5.324 4.470 0.001 0.000 0.274 103 S C -0.920 173.552 174.600 -0.213 0.000 1.124 103 S CA -0.296 57.812 58.200 -0.153 0.000 0.869 103 S CB 1.663 64.813 63.200 -0.084 0.000 1.105 103 S HN 2.075 nan 8.310 nan 0.000 0.472 104 V N 1.553 121.344 119.914 -0.205 0.000 2.841 104 V HA 0.706 4.827 4.120 0.001 0.000 0.310 104 V C -1.112 174.956 176.094 -0.043 0.000 1.090 104 V CA -0.824 61.401 62.300 -0.125 0.000 0.930 104 V CB 1.550 33.290 31.823 -0.138 0.000 1.014 104 V HN 0.821 nan 8.190 nan 0.000 0.425 105 I N 3.387 123.953 120.570 -0.007 0.000 2.328 105 I HA 0.481 4.652 4.170 0.001 0.000 0.287 105 I C 0.269 176.427 176.117 0.069 0.000 1.012 105 I CA -0.043 61.273 61.300 0.027 0.000 1.195 105 I CB 1.663 39.660 38.000 -0.006 0.000 1.350 105 I HN 0.760 nan 8.210 nan 0.000 0.464 106 S N 6.708 122.506 115.700 0.163 0.000 2.601 106 S HA 0.307 4.778 4.470 0.001 0.000 0.312 106 S C -0.260 174.415 174.600 0.126 0.000 1.107 106 S CA -0.523 57.748 58.200 0.117 0.000 1.129 106 S CB -0.203 63.025 63.200 0.046 0.000 0.982 106 S HN 0.694 nan 8.310 nan 0.000 0.469 107 N N 3.116 121.853 118.700 0.062 0.000 2.608 107 N HA -0.156 4.585 4.740 0.001 0.000 0.273 107 N C 0.358 175.889 175.510 0.035 0.000 1.133 107 N CA 1.118 54.194 53.050 0.043 0.000 0.726 107 N CB -1.760 36.752 38.487 0.042 0.000 0.890 107 N HN 0.707 nan 8.380 nan 0.000 0.548 108 S N -3.187 112.523 115.700 0.016 0.000 3.143 108 S HA -0.214 4.256 4.470 0.001 0.000 0.291 108 S C 0.239 174.826 174.600 -0.021 0.000 1.294 108 S CA 1.276 59.473 58.200 -0.004 0.000 1.115 108 S CB -0.669 62.528 63.200 -0.005 0.000 1.318 108 S HN 0.470 nan 8.310 nan 0.000 0.685 109 V N 1.584 121.489 119.914 -0.014 0.000 2.555 109 V HA 0.549 4.670 4.120 0.001 0.000 0.302 109 V C 0.126 176.100 176.094 -0.200 0.000 1.038 109 V CA -0.474 61.756 62.300 -0.118 0.000 0.887 109 V CB 1.914 33.669 31.823 -0.114 0.000 0.991 109 V HN 0.362 nan 8.190 nan 0.000 0.434 110 M N 4.169 123.554 119.600 -0.358 0.000 2.238 110 M HA 0.555 5.035 4.480 0.001 0.000 0.350 110 M C -1.539 174.308 176.300 -0.756 0.000 1.138 110 M CA -0.289 54.748 55.300 -0.439 0.000 1.040 110 M CB 1.496 33.899 32.600 -0.329 0.000 1.639 110 M HN 0.609 nan 8.290 nan 0.000 0.451 111 Y N 2.065 122.048 120.300 -0.529 0.000 2.509 111 Y HA 0.686 5.236 4.550 0.001 0.000 0.341 111 Y C -0.887 174.613 175.900 -0.667 0.000 1.038 111 Y CA -0.610 57.253 58.100 -0.395 0.000 1.089 111 Y CB 1.617 39.963 38.460 -0.190 0.000 1.241 111 Y HN 0.467 nan 8.280 nan 0.000 0.468 112 F N -0.197 119.822 119.950 0.115 0.000 2.599 112 F HA 0.547 5.075 4.527 0.001 0.000 0.311 112 F C 0.023 175.837 175.800 0.023 0.000 1.076 112 F CA -1.088 56.947 58.000 0.058 0.000 0.937 112 F CB 1.999 40.975 39.000 -0.040 0.000 1.282 112 F HN 0.447 nan 8.300 nan 0.000 0.460 113 S N 0.065 115.903 115.700 0.231 0.000 2.713 113 S HA 0.664 5.135 4.470 0.001 0.000 0.277 113 S C 0.039 174.697 174.600 0.097 0.000 1.168 113 S CA -0.463 57.801 58.200 0.107 0.000 0.994 113 S CB 1.192 64.425 63.200 0.054 0.000 1.054 113 S HN 0.773 nan 8.310 nan 0.000 0.555 114 S N -0.289 115.441 115.700 0.049 0.000 2.634 114 S HA 0.459 4.930 4.470 0.001 0.000 0.261 114 S C -0.173 174.485 174.600 0.096 0.000 1.271 114 S CA -0.854 57.361 58.200 0.024 0.000 0.985 114 S CB 0.124 63.332 63.200 0.012 0.000 0.968 114 S HN 0.736 nan 8.310 nan 0.000 0.568 115 V N 1.914 121.870 119.914 0.069 0.000 2.385 115 V HA 0.281 4.402 4.120 0.001 0.000 0.269 115 V C -0.237 176.024 176.094 0.278 0.000 1.043 115 V CA -0.722 61.706 62.300 0.212 0.000 0.906 115 V CB 0.867 32.758 31.823 0.113 0.000 0.995 115 V HN 0.723 nan 8.190 nan 0.000 0.467 116 V N 8.921 129.055 119.914 0.367 0.000 2.368 116 V HA 0.260 4.380 4.120 0.001 0.000 0.266 116 V C -1.871 174.426 176.094 0.339 0.000 1.045 116 V CA -1.546 60.940 62.300 0.310 0.000 0.899 116 V CB 1.352 33.352 31.823 0.295 0.000 1.006 116 V HN 0.743 nan 8.190 nan 0.000 0.470 117 P HA 0.176 nan 4.420 nan 0.000 0.280 117 P C -0.490 176.831 177.300 0.035 0.000 1.300 117 P CA -0.065 63.101 63.100 0.110 0.000 0.785 117 P CB 1.351 33.157 31.700 0.177 0.000 0.874 118 V N 5.922 125.858 119.914 0.038 0.000 2.217 118 V HA 0.159 4.280 4.120 0.001 0.000 0.264 118 V C 0.483 176.541 176.094 -0.061 0.000 1.107 118 V CA -0.252 62.044 62.300 -0.007 0.000 0.913 118 V CB -0.240 31.635 31.823 0.087 0.000 1.153 118 V HN 0.364 nan 8.190 nan 0.000 0.469 119 L N 2.164 123.330 121.223 -0.095 0.000 2.352 119 L HA 0.592 4.933 4.340 0.001 0.000 0.269 119 L C 0.175 177.022 176.870 -0.037 0.000 1.034 119 L CA -0.321 54.503 54.840 -0.026 0.000 0.806 119 L CB 0.930 42.980 42.059 -0.016 0.000 1.244 119 L HN 0.464 nan 8.230 nan 0.000 0.447 120 Q N 2.292 122.167 119.800 0.125 0.000 2.241 120 Q HA 0.410 4.751 4.340 0.001 0.000 0.254 120 Q C -1.107 174.953 176.000 0.102 0.000 0.917 120 Q CA -0.560 55.347 55.803 0.175 0.000 0.919 120 Q CB 1.629 30.613 28.738 0.410 0.000 1.237 120 Q HN 0.483 nan 8.270 nan 0.000 0.434 121 K N 0.000 120.446 120.400 0.076 0.000 2.780 121 K HA 0.000 4.321 4.320 0.001 0.000 0.191 121 K CA 0.000 56.319 56.287 0.054 0.000 0.838 121 K CB 0.000 32.517 32.500 0.028 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543