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 3dmm_1_C 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 0.000 177.491 177.584 -0.155 0.000 1.274 4 A CA 0.000 52.002 52.037 -0.057 0.000 0.836 4 A CB 0.000 19.011 19.000 0.018 0.000 0.831 5 P HA 0.517 nan 4.420 nan 0.000 0.272 5 P C -0.708 176.374 177.300 -0.364 0.000 1.223 5 P CA -0.014 62.783 63.100 -0.504 0.000 0.784 5 P CB 0.672 31.765 31.700 -1.012 0.000 0.923 6 E N 1.675 121.745 120.200 -0.218 0.000 2.335 6 E HA 0.330 4.564 4.350 -0.192 0.000 0.280 6 E C -1.855 174.704 176.600 -0.067 0.000 0.918 6 E CA -0.579 55.769 56.400 -0.087 0.000 0.765 6 E CB 1.034 30.712 29.700 -0.036 0.000 1.218 6 E HN 0.269 nan 8.360 nan 0.000 0.425 7 L N 4.326 125.528 121.223 -0.035 0.000 2.294 7 L HA 0.566 4.791 4.340 -0.192 0.000 0.283 7 L C 0.106 176.942 176.870 -0.057 0.000 1.015 7 L CA -0.722 54.090 54.840 -0.047 0.000 0.831 7 L CB 1.396 43.419 42.059 -0.059 0.000 1.217 7 L HN 0.427 nan 8.230 nan 0.000 0.420 8 R N 3.819 124.273 120.500 -0.076 0.000 2.428 8 R HA 0.693 4.918 4.340 -0.192 0.000 0.294 8 R C -0.817 175.301 176.300 -0.304 0.000 1.000 8 R CA -0.583 55.395 56.100 -0.203 0.000 0.960 8 R CB 2.461 32.689 30.300 -0.120 0.000 1.076 8 R HN 0.532 nan 8.270 nan 0.000 0.475 9 I N 2.675 122.907 120.570 -0.564 0.000 2.571 9 I HA 0.435 4.489 4.170 -0.192 0.000 0.289 9 I C -1.742 174.003 176.117 -0.620 0.000 1.115 9 I CA -0.747 60.327 61.300 -0.377 0.000 1.045 9 I CB 1.175 39.143 38.000 -0.053 0.000 1.238 9 I HN 0.464 nan 8.210 nan 0.000 0.424 10 F N 7.558 127.593 119.950 0.142 0.000 2.565 10 F HA 0.655 5.068 4.527 -0.190 0.000 0.313 10 F C -2.270 173.588 175.800 0.097 0.000 1.091 10 F CA -2.156 55.907 58.000 0.104 0.000 0.915 10 F CB 1.587 40.633 39.000 0.076 0.000 1.208 10 F HN 0.238 nan 8.300 nan 0.000 0.453 11 P HA 0.134 nan 4.420 nan 0.000 0.274 11 P C -0.123 177.296 177.300 0.198 0.000 1.237 11 P CA -0.466 62.782 63.100 0.245 0.000 0.793 11 P CB 1.238 33.023 31.700 0.142 0.000 0.977 12 K N 0.862 121.383 120.400 0.201 0.000 2.555 12 K HA -0.020 4.185 4.320 -0.192 0.000 0.193 12 K C 0.723 177.403 176.600 0.133 0.000 1.032 12 K CA 1.027 57.401 56.287 0.145 0.000 1.004 12 K CB -0.459 32.127 32.500 0.144 0.000 0.804 12 K HN 0.619 nan 8.250 nan 0.000 0.496 13 K N -1.588 118.886 120.400 0.124 0.000 2.672 13 K HA 0.521 4.726 4.320 -0.192 0.000 0.295 13 K C -1.368 175.277 176.600 0.074 0.000 1.042 13 K CA -0.959 55.390 56.287 0.103 0.000 0.869 13 K CB 0.862 33.416 32.500 0.089 0.000 1.541 13 K HN -0.142 nan 8.250 nan 0.000 0.396 14 M N 1.375 121.006 119.600 0.051 0.000 2.296 14 M HA 0.381 4.746 4.480 -0.192 0.000 0.268 14 M C -1.922 174.363 176.300 -0.025 0.000 1.048 14 M CA -0.403 54.904 55.300 0.011 0.000 0.966 14 M CB 2.217 34.824 32.600 0.010 0.000 1.912 14 M HN 0.718 nan 8.290 nan 0.000 0.484 15 D N 3.575 123.938 120.400 -0.062 0.000 2.895 15 D HA 0.435 4.960 4.640 -0.192 0.000 0.258 15 D C -0.024 176.150 176.300 -0.211 0.000 1.311 15 D CA 0.118 54.057 54.000 -0.103 0.000 0.843 15 D CB 0.614 41.377 40.800 -0.061 0.000 1.055 15 D HN 0.806 nan 8.370 nan 0.000 0.486 16 A N 0.658 123.287 122.820 -0.318 0.000 2.429 16 A HA 0.139 4.343 4.320 -0.192 0.000 0.242 16 A C 0.495 177.597 177.584 -0.802 0.000 1.088 16 A CA 0.228 51.971 52.037 -0.490 0.000 0.784 16 A CB 0.852 19.502 19.000 -0.583 0.000 1.038 16 A HN 0.225 nan 8.150 nan 0.000 0.501 17 E N 0.050 119.902 120.200 -0.580 0.000 2.227 17 E HA 0.498 4.733 4.350 -0.192 0.000 0.268 17 E C -0.721 175.733 176.600 -0.244 0.000 0.907 17 E CA -0.730 55.432 56.400 -0.397 0.000 0.786 17 E CB 1.117 30.706 29.700 -0.186 0.000 1.191 17 E HN 0.620 nan 8.360 nan 0.000 0.411 18 L N 2.165 123.390 121.223 0.003 0.000 2.667 18 L HA -0.130 4.095 4.340 -0.192 0.000 0.296 18 L C 1.270 178.206 176.870 0.111 0.000 1.252 18 L CA 1.407 56.377 54.840 0.216 0.000 0.891 18 L CB -0.257 41.893 42.059 0.152 0.000 1.141 18 L HN 1.054 nan 8.230 nan 0.000 0.501 19 G N 2.022 110.905 108.800 0.140 0.000 2.179 19 G HA2 -0.298 3.546 3.960 -0.192 0.000 0.257 19 G HA3 -0.298 3.546 3.960 -0.192 0.000 0.257 19 G C 0.054 174.975 174.900 0.034 0.000 1.010 19 G CA 0.493 45.629 45.100 0.059 0.000 0.736 19 G HN 0.704 nan 8.290 nan 0.000 0.513 20 Q N -0.340 119.494 119.800 0.056 0.000 2.226 20 Q HA 0.529 4.754 4.340 -0.192 0.000 0.256 20 Q C -0.049 175.957 176.000 0.010 0.000 0.962 20 Q CA -0.935 54.868 55.803 -0.000 0.000 0.887 20 Q CB 0.792 29.488 28.738 -0.070 0.000 1.282 20 Q HN 0.196 nan 8.270 nan 0.000 0.449 21 K N 3.168 123.556 120.400 -0.021 0.000 2.267 21 K HA 0.301 4.506 4.320 -0.192 0.000 0.282 21 K C -1.462 175.115 176.600 -0.037 0.000 1.078 21 K CA -0.305 55.962 56.287 -0.032 0.000 0.903 21 K CB 0.635 33.113 32.500 -0.037 0.000 1.111 21 K HN 0.425 nan 8.250 nan 0.000 0.475 22 V N 3.615 123.504 119.914 -0.041 0.000 2.547 22 V HA 0.288 4.293 4.120 -0.192 0.000 0.299 22 V C -0.706 175.338 176.094 -0.083 0.000 1.040 22 V CA -0.861 61.408 62.300 -0.053 0.000 0.913 22 V CB 1.825 33.627 31.823 -0.036 0.000 0.992 22 V HN 0.745 nan 8.190 nan 0.000 0.449 23 D N 3.469 123.827 120.400 -0.070 0.000 2.505 23 D HA 0.675 5.199 4.640 -0.192 0.000 0.249 23 D C -0.855 175.407 176.300 -0.064 0.000 1.082 23 D CA -0.204 53.748 54.000 -0.080 0.000 0.839 23 D CB 1.939 42.713 40.800 -0.044 0.000 1.317 23 D HN 0.345 nan 8.370 nan 0.000 0.497 24 L N 1.538 122.689 121.223 -0.120 0.000 2.356 24 L HA 0.649 4.874 4.340 -0.192 0.000 0.277 24 L C -0.773 176.132 176.870 0.057 0.000 0.996 24 L CA -1.166 53.658 54.840 -0.027 0.000 0.822 24 L CB 1.663 43.660 42.059 -0.103 0.000 1.256 24 L HN 0.026 nan 8.230 nan 0.000 0.413 25 V N 1.505 121.550 119.914 0.219 0.000 2.459 25 V HA 0.336 4.341 4.120 -0.192 0.000 0.295 25 V C -0.341 175.976 176.094 0.372 0.000 1.029 25 V CA -0.579 61.890 62.300 0.281 0.000 0.874 25 V CB 2.139 34.102 31.823 0.232 0.000 0.985 25 V HN 0.893 nan 8.190 nan 0.000 0.438 26 c N 4.436 123.312 118.600 0.461 0.000 2.281 26 c HA 0.477 4.931 4.570 -0.192 0.000 0.323 26 c C 0.180 174.418 174.090 0.246 0.000 1.270 26 c CA -0.445 56.059 56.329 0.291 0.000 1.559 26 c CB 0.040 42.665 42.510 0.191 0.000 2.239 26 c HN 1.023 nan 8.230 nan 0.000 0.488 27 E N 4.427 124.712 120.200 0.141 0.000 2.035 27 E HA 0.350 4.585 4.350 -0.192 0.000 0.271 27 E C -0.852 175.804 176.600 0.092 0.000 0.953 27 E CA -0.223 56.261 56.400 0.141 0.000 0.777 27 E CB 0.919 30.708 29.700 0.148 0.000 1.104 27 E HN 0.637 nan 8.360 nan 0.000 0.408 28 V N 7.153 127.146 119.914 0.131 0.000 2.370 28 V HA 0.148 4.152 4.120 -0.192 0.000 0.257 28 V C 0.057 176.171 176.094 0.034 0.000 1.064 28 V CA -0.105 62.234 62.300 0.065 0.000 0.975 28 V CB -0.094 31.798 31.823 0.115 0.000 1.067 28 V HN 0.568 nan 8.190 nan 0.000 0.485 29 L N 5.484 126.702 121.223 -0.007 0.000 2.294 29 L HA 0.937 5.162 4.340 -0.192 0.000 0.283 29 L C 0.605 177.436 176.870 -0.066 0.000 1.015 29 L CA 0.024 54.854 54.840 -0.016 0.000 0.831 29 L CB 1.350 43.410 42.059 0.001 0.000 1.217 29 L HN 0.780 nan 8.230 nan 0.000 0.420 30 G N 1.025 109.784 108.800 -0.068 0.000 2.324 30 G HA2 0.210 4.055 3.960 -0.192 0.000 0.293 30 G HA3 0.210 4.055 3.960 -0.192 0.000 0.293 30 G C -1.003 173.843 174.900 -0.089 0.000 1.297 30 G CA -0.319 44.715 45.100 -0.109 0.000 0.853 30 G HN 0.557 nan 8.290 nan 0.000 0.535 31 S N -0.844 114.793 115.700 -0.106 0.000 2.584 31 S HA 0.420 4.775 4.470 -0.192 0.000 0.270 31 S C 0.796 175.363 174.600 -0.054 0.000 1.346 31 S CA -0.028 58.132 58.200 -0.067 0.000 1.018 31 S CB 1.114 64.275 63.200 -0.065 0.000 0.899 31 S HN 1.695 nan 8.310 nan 0.000 0.542 32 V N 2.921 122.821 119.914 -0.023 0.000 2.795 32 V HA 0.055 4.060 4.120 -0.192 0.000 0.298 32 V C 1.040 177.132 176.094 -0.003 0.000 1.107 32 V CA 0.767 63.065 62.300 -0.003 0.000 1.270 32 V CB -1.906 29.922 31.823 0.008 0.000 0.831 32 V HN 1.093 nan 8.190 nan 0.000 0.473 33 S N 3.834 119.538 115.700 0.007 0.000 2.837 33 S HA 0.639 4.993 4.470 -0.192 0.000 0.314 33 S C 0.393 175.021 174.600 0.047 0.000 1.098 33 S CA -0.147 58.061 58.200 0.013 0.000 0.903 33 S CB 2.095 65.288 63.200 -0.011 0.000 1.310 33 S HN 0.760 nan 8.310 nan 0.000 0.581 34 Q N -0.699 119.141 119.800 0.065 0.000 2.519 34 Q HA 0.542 4.767 4.340 -0.192 0.000 0.248 34 Q C 0.534 176.624 176.000 0.150 0.000 0.804 34 Q CA 0.092 55.965 55.803 0.116 0.000 0.979 34 Q CB 0.616 29.429 28.738 0.124 0.000 1.282 34 Q HN 1.025 nan 8.270 nan 0.000 0.558 35 G N 0.171 109.043 108.800 0.120 0.000 2.368 35 G HA2 0.364 4.209 3.960 -0.192 0.000 0.293 35 G HA3 0.364 4.209 3.960 -0.192 0.000 0.293 35 G C -2.021 172.732 174.900 -0.246 0.000 1.467 35 G CA -0.339 44.722 45.100 -0.065 0.000 0.804 35 G HN 0.202 nan 8.290 nan 0.000 0.535 36 C N 0.382 119.240 119.300 -0.737 0.000 2.358 36 C HA 0.875 5.220 4.460 -0.192 0.000 0.342 36 C C 0.455 175.196 174.990 -0.416 0.000 1.234 36 C CA -0.184 58.391 59.018 -0.740 0.000 1.969 36 C CB 0.484 27.373 27.740 -1.419 0.000 2.346 36 C HN 0.759 nan 8.230 nan 0.000 0.525 37 S N 3.553 119.077 115.700 -0.293 0.000 2.500 37 S HA 0.586 4.941 4.470 -0.192 0.000 0.301 37 S C -1.526 172.800 174.600 -0.457 0.000 1.092 37 S CA -0.274 57.856 58.200 -0.117 0.000 1.030 37 S CB 0.815 64.119 63.200 0.174 0.000 1.031 37 S HN 0.784 nan 8.310 nan 0.000 0.483 38 W N 2.828 123.910 121.300 -0.364 0.000 2.429 38 W HA 0.635 5.174 4.660 -0.201 0.000 0.314 38 W C -0.640 175.612 176.519 -0.445 0.000 1.062 38 W CA -0.513 56.609 57.345 -0.370 0.000 1.211 38 W CB 0.682 29.933 29.460 -0.348 0.000 1.305 38 W HN 0.345 nan 8.180 nan 0.000 0.476 39 L N 4.075 125.070 121.223 -0.381 0.000 2.334 39 L HA 0.665 4.889 4.340 -0.192 0.000 0.273 39 L C -0.785 175.916 176.870 -0.282 0.000 1.013 39 L CA -1.184 53.374 54.840 -0.469 0.000 0.816 39 L CB 1.425 42.905 42.059 -0.965 0.000 1.278 39 L HN 0.261 nan 8.230 nan 0.000 0.431 40 F N 1.285 121.021 119.950 -0.355 0.000 2.591 40 F HA 0.466 4.872 4.527 -0.202 0.000 0.309 40 F C -1.312 174.372 175.800 -0.194 0.000 1.098 40 F CA -0.487 57.241 58.000 -0.453 0.000 0.937 40 F CB 1.974 40.584 39.000 -0.650 0.000 1.250 40 F HN 0.408 nan 8.300 nan 0.000 0.447 41 Q N 4.851 124.091 119.800 -0.933 0.000 2.394 41 Q HA 0.228 4.453 4.340 -0.192 0.000 0.261 41 Q C -0.811 174.644 176.000 -0.908 0.000 1.023 41 Q CA -0.660 54.707 55.803 -0.728 0.000 0.720 41 Q CB 1.537 30.186 28.738 -0.148 0.000 1.241 41 Q HN 0.704 nan 8.270 nan 0.000 0.483 42 N N 1.028 119.029 118.700 -1.165 0.000 2.483 42 N HA -0.035 4.589 4.740 -0.192 0.000 0.264 42 N C 0.528 175.998 175.510 -0.067 0.000 1.197 42 N CA 0.177 52.976 53.050 -0.417 0.000 0.927 42 N CB 1.176 39.609 38.487 -0.090 0.000 1.065 42 N HN 0.444 nan 8.380 nan 0.000 0.461 43 S N 2.005 117.758 115.700 0.088 0.000 2.377 43 S HA -0.115 4.239 4.470 -0.192 0.000 0.223 43 S C 1.743 176.398 174.600 0.091 0.000 1.030 43 S CA 1.337 59.623 58.200 0.144 0.000 0.970 43 S CB -0.223 63.080 63.200 0.172 0.000 0.830 43 S HN 0.765 nan 8.310 nan 0.000 0.473 44 S N 0.572 116.321 115.700 0.081 0.000 2.653 44 S HA 0.132 4.487 4.470 -0.192 0.000 0.233 44 S C 0.643 175.271 174.600 0.046 0.000 0.970 44 S CA 0.143 58.381 58.200 0.063 0.000 0.947 44 S CB -0.430 62.807 63.200 0.062 0.000 0.771 44 S HN 0.350 nan 8.310 nan 0.000 0.538 45 S N 0.497 116.217 115.700 0.033 0.000 2.525 45 S HA 0.448 4.802 4.470 -0.192 0.000 0.290 45 S C 0.743 175.345 174.600 0.003 0.000 1.152 45 S CA -0.855 57.352 58.200 0.011 0.000 1.072 45 S CB 0.793 63.981 63.200 -0.020 0.000 1.027 45 S HN 0.154 nan 8.310 nan 0.000 0.500 46 K N 2.912 123.313 120.400 0.001 0.000 2.426 46 K HA 0.247 4.451 4.320 -0.192 0.000 0.193 46 K C 0.080 176.669 176.600 -0.017 0.000 1.028 46 K CA 0.252 56.537 56.287 -0.004 0.000 1.047 46 K CB -0.292 32.208 32.500 0.001 0.000 0.821 46 K HN 0.589 nan 8.250 nan 0.000 0.513 47 L N 3.613 124.821 121.223 -0.025 0.000 2.319 47 L HA 0.152 4.377 4.340 -0.192 0.000 0.280 47 L C -1.140 175.697 176.870 -0.056 0.000 1.099 47 L CA -1.157 53.662 54.840 -0.036 0.000 0.828 47 L CB 0.589 42.628 42.059 -0.033 0.000 1.150 47 L HN -0.136 nan 8.230 nan 0.000 0.442 48 P HA 0.006 nan 4.420 nan 0.000 0.255 48 P C -0.456 176.793 177.300 -0.085 0.000 1.248 48 P CA 0.070 63.122 63.100 -0.081 0.000 0.807 48 P CB 0.500 32.155 31.700 -0.076 0.000 1.150 49 Q N 0.389 120.150 119.800 -0.066 0.000 2.245 49 Q HA 0.593 4.817 4.340 -0.192 0.000 0.256 49 Q C -2.671 173.300 176.000 -0.047 0.000 0.942 49 Q CA -2.733 53.041 55.803 -0.048 0.000 0.896 49 Q CB -0.815 27.906 28.738 -0.028 0.000 1.272 49 Q HN -0.063 nan 8.270 nan 0.000 0.442 50 P HA 0.092 nan 4.420 nan 0.000 0.270 50 P C -0.879 176.423 177.300 0.003 0.000 1.227 50 P CA -0.182 62.929 63.100 0.018 0.000 0.788 50 P CB 0.530 32.327 31.700 0.162 0.000 0.926 51 T N -1.759 112.790 114.554 -0.007 0.000 2.971 51 T HA 0.437 4.671 4.350 -0.192 0.000 0.304 51 T C -0.576 174.174 174.700 0.083 0.000 1.038 51 T CA -0.742 61.391 62.100 0.056 0.000 1.007 51 T CB 0.312 69.213 68.868 0.056 0.000 1.055 51 T HN 0.159 nan 8.240 nan 0.000 0.451 52 F N 3.493 123.431 119.950 -0.020 0.000 2.607 52 F HA 0.343 4.862 4.527 -0.013 0.000 0.374 52 F C 0.725 176.499 175.800 -0.044 0.000 1.104 52 F CA 0.265 58.243 58.000 -0.037 0.000 1.296 52 F CB 0.546 39.533 39.000 -0.022 0.000 1.085 52 F HN 0.466 nan 8.300 nan 0.000 0.584 53 V N 4.871 124.278 119.914 -0.845 0.000 2.840 53 V HA 0.231 4.235 4.120 -0.192 0.000 0.234 53 V C -0.100 175.367 176.094 -1.045 0.000 1.159 53 V CA 0.506 62.373 62.300 -0.722 0.000 1.194 53 V CB 0.548 32.025 31.823 -0.576 0.000 0.971 53 V HN 0.578 nan 8.190 nan 0.000 0.494 54 V N -1.011 118.121 119.914 -1.303 0.000 3.204 54 V HA 0.469 4.474 4.120 -0.192 0.000 0.298 54 V C -1.902 173.852 176.094 -0.568 0.000 1.328 54 V CA -0.839 60.822 62.300 -1.066 0.000 1.035 54 V CB 2.603 33.695 31.823 -1.218 0.000 1.095 54 V HN 0.322 nan 8.190 nan 0.000 0.442 55 Y N 3.213 123.396 120.300 -0.194 0.000 2.391 55 Y HA 0.821 5.264 4.550 -0.179 0.000 0.341 55 Y C -0.706 175.194 175.900 -0.000 0.000 0.965 55 Y CA -1.169 56.968 58.100 0.063 0.000 1.067 55 Y CB 2.077 40.723 38.460 0.309 0.000 1.199 55 Y HN 0.651 nan 8.280 nan 0.000 0.450 56 M N 6.442 125.491 119.600 -0.919 0.000 2.134 56 M HA 0.617 4.981 4.480 -0.192 0.000 0.310 56 M C -0.122 175.765 176.300 -0.689 0.000 0.966 56 M CA -0.976 53.998 55.300 -0.543 0.000 0.922 56 M CB 1.711 34.285 32.600 -0.044 0.000 1.537 56 M HN 0.814 nan 8.290 nan 0.000 0.424 57 A N 1.823 124.368 122.820 -0.458 0.000 2.520 57 A HA 0.244 4.449 4.320 -0.192 0.000 0.235 57 A C 1.014 178.471 177.584 -0.213 0.000 1.065 57 A CA 0.081 51.899 52.037 -0.365 0.000 0.764 57 A CB 0.128 18.771 19.000 -0.596 0.000 1.002 57 A HN 0.964 nan 8.150 nan 0.000 0.502 58 S N 0.612 116.233 115.700 -0.131 0.000 2.634 58 S HA 0.240 4.595 4.470 -0.192 0.000 0.221 58 S C 0.813 175.383 174.600 -0.050 0.000 0.952 58 S CA 0.558 58.777 58.200 0.031 0.000 0.930 58 S CB 0.023 63.294 63.200 0.119 0.000 0.780 58 S HN 0.659 nan 8.310 nan 0.000 0.498 59 S N 0.497 116.088 115.700 -0.182 0.000 3.984 59 S HA 0.190 4.545 4.470 -0.192 0.000 0.221 59 S C 0.012 174.644 174.600 0.053 0.000 1.149 59 S CA -0.380 57.816 58.200 -0.007 0.000 0.950 59 S CB -0.258 63.074 63.200 0.221 0.000 1.216 59 S HN 0.773 nan 8.310 nan 0.000 0.547 60 H N 2.862 121.963 119.070 0.050 0.000 2.671 60 H HA 0.377 4.816 4.556 -0.195 0.000 0.372 60 H C -0.222 175.138 175.328 0.052 0.000 1.227 60 H CA -0.195 55.884 56.048 0.051 0.000 1.426 60 H CB -0.026 29.774 29.762 0.064 0.000 1.480 60 H HN 0.184 nan 8.280 nan 0.000 0.611 61 N N 0.529 119.302 118.700 0.121 0.000 2.362 61 N HA -0.006 4.619 4.740 -0.192 0.000 0.204 61 N C -0.078 175.488 175.510 0.094 0.000 1.166 61 N CA -0.041 53.050 53.050 0.068 0.000 0.831 61 N CB 0.097 38.626 38.487 0.069 0.000 1.008 61 N HN 0.409 nan 8.380 nan 0.000 0.472 62 K N 0.845 121.324 120.400 0.131 0.000 2.511 62 K HA 0.135 4.340 4.320 -0.192 0.000 0.280 62 K C -0.003 176.671 176.600 0.123 0.000 1.008 62 K CA 0.704 57.095 56.287 0.173 0.000 1.050 62 K CB 0.501 33.166 32.500 0.275 0.000 0.889 62 K HN 0.110 nan 8.250 nan 0.000 0.484 63 I N 3.144 123.828 120.570 0.190 0.000 2.576 63 I HA 0.067 4.121 4.170 -0.192 0.000 0.279 63 I C -0.790 175.506 176.117 0.299 0.000 1.114 63 I CA -0.479 60.925 61.300 0.175 0.000 1.076 63 I CB 1.913 40.067 38.000 0.257 0.000 1.212 63 I HN 0.512 nan 8.210 nan 0.000 0.472 64 T N 3.867 118.569 114.554 0.246 0.000 2.817 64 T HA 0.350 4.584 4.350 -0.192 0.000 0.293 64 T C -0.725 174.109 174.700 0.223 0.000 0.964 64 T CA -0.080 62.227 62.100 0.344 0.000 1.085 64 T CB 0.565 69.648 68.868 0.357 0.000 0.921 64 T HN 0.239 nan 8.240 nan 0.000 0.502 65 W N 1.154 122.567 121.300 0.189 0.000 2.655 65 W HA 0.442 4.987 4.660 -0.191 0.000 0.358 65 W C 0.241 176.891 176.519 0.218 0.000 1.100 65 W CA -1.170 56.255 57.345 0.133 0.000 1.195 65 W CB 0.398 29.891 29.460 0.054 0.000 1.403 65 W HN 0.528 nan 8.180 nan 0.000 0.589 66 D N 1.356 121.997 120.400 0.401 0.000 2.424 66 D HA -0.050 4.475 4.640 -0.192 0.000 0.244 66 D C 1.330 177.790 176.300 0.266 0.000 1.134 66 D CA 0.395 54.612 54.000 0.362 0.000 0.881 66 D CB 1.100 42.077 40.800 0.296 0.000 1.191 66 D HN 0.278 nan 8.370 nan 0.000 0.445 67 E N 3.303 123.622 120.200 0.199 0.000 2.045 67 E HA -0.274 3.961 4.350 -0.192 0.000 0.212 67 E C 1.668 178.343 176.600 0.125 0.000 1.039 67 E CA 1.563 58.049 56.400 0.142 0.000 0.860 67 E CB -0.446 29.314 29.700 0.100 0.000 0.776 67 E HN 0.485 nan 8.360 nan 0.000 0.467 68 K N 0.848 121.317 120.400 0.115 0.000 2.286 68 K HA -0.070 4.134 4.320 -0.192 0.000 0.203 68 K C 1.897 178.565 176.600 0.114 0.000 1.045 68 K CA 0.291 56.638 56.287 0.100 0.000 0.935 68 K CB -0.283 32.274 32.500 0.095 0.000 0.737 68 K HN 0.086 nan 8.250 nan 0.000 0.460 69 L N 0.860 122.173 121.223 0.150 0.000 2.179 69 L HA 0.019 4.243 4.340 -0.192 0.000 0.208 69 L C -0.211 176.730 176.870 0.119 0.000 1.096 69 L CA 1.067 56.011 54.840 0.173 0.000 0.779 69 L CB -0.872 41.339 42.059 0.254 0.000 0.922 69 L HN 0.196 nan 8.230 nan 0.000 0.443 70 N N -0.609 118.154 118.700 0.105 0.000 2.239 70 N HA -0.060 4.565 4.740 -0.192 0.000 0.225 70 N C 1.221 176.730 175.510 -0.001 0.000 1.283 70 N CA 1.153 54.219 53.050 0.026 0.000 0.868 70 N CB 0.315 38.833 38.487 0.050 0.000 1.098 70 N HN 0.130 nan 8.380 nan 0.000 0.436 71 S N -1.182 114.493 115.700 -0.040 0.000 1.706 71 S HA -0.296 4.059 4.470 -0.192 0.000 0.229 71 S C 0.508 175.084 174.600 -0.040 0.000 0.861 71 S CA 1.696 59.875 58.200 -0.035 0.000 1.488 71 S CB -1.168 62.028 63.200 -0.006 0.000 1.943 71 S HN 0.735 nan 8.310 nan 0.000 0.533 72 S N 3.022 118.713 115.700 -0.015 0.000 2.430 72 S HA 0.350 4.705 4.470 -0.192 0.000 0.282 72 S C -0.326 174.256 174.600 -0.029 0.000 1.186 72 S CA -0.183 58.012 58.200 -0.009 0.000 1.060 72 S CB 0.213 63.432 63.200 0.031 0.000 0.966 72 S HN 0.405 nan 8.310 nan 0.000 0.501 73 K N 5.729 126.090 120.400 -0.065 0.000 2.264 73 K HA 0.396 4.600 4.320 -0.192 0.000 0.277 73 K C 0.436 176.982 176.600 -0.091 0.000 1.067 73 K CA -0.457 55.770 56.287 -0.100 0.000 0.900 73 K CB 0.152 32.577 32.500 -0.126 0.000 1.124 73 K HN 0.810 nan 8.250 nan 0.000 0.469 74 L N 0.581 121.752 121.223 -0.086 0.000 3.500 74 L HA 0.463 4.688 4.340 -0.192 0.000 0.320 74 L C -0.874 175.721 176.870 -0.458 0.000 1.205 74 L CA -0.695 53.990 54.840 -0.258 0.000 1.117 74 L CB 0.244 42.117 42.059 -0.309 0.000 1.542 74 L HN 0.261 nan 8.230 nan 0.000 0.622 75 F N 0.620 120.557 119.950 -0.020 0.000 2.577 75 F HA 0.779 5.200 4.527 -0.177 0.000 0.318 75 F C 0.330 176.181 175.800 0.086 0.000 1.065 75 F CA -0.741 57.313 58.000 0.090 0.000 0.929 75 F CB 2.137 41.342 39.000 0.341 0.000 1.237 75 F HN -0.056 nan 8.300 nan 0.000 0.468 76 S N 1.241 117.158 115.700 0.362 0.000 2.632 76 S HA 0.965 5.320 4.470 -0.192 0.000 0.289 76 S C -1.385 173.430 174.600 0.359 0.000 1.115 76 S CA -0.242 58.119 58.200 0.268 0.000 0.889 76 S CB 1.776 65.022 63.200 0.078 0.000 1.116 76 S HN 1.136 nan 8.310 nan 0.000 0.486 77 A N 1.906 124.914 122.820 0.314 0.000 2.606 77 A HA 0.888 5.092 4.320 -0.192 0.000 0.293 77 A C -1.008 176.640 177.584 0.106 0.000 1.082 77 A CA -0.754 51.374 52.037 0.153 0.000 0.685 77 A CB 1.364 20.439 19.000 0.126 0.000 1.284 77 A HN 1.653 nan 8.150 nan 0.000 0.408 78 M N -0.598 119.024 119.600 0.037 0.000 2.918 78 M HA 0.674 5.039 4.480 -0.192 0.000 0.272 78 M C -0.923 175.370 176.300 -0.013 0.000 1.082 78 M CA -0.626 54.688 55.300 0.023 0.000 0.799 78 M CB 1.379 33.986 32.600 0.011 0.000 1.659 78 M HN 0.780 nan 8.290 nan 0.000 0.533 79 R N 0.037 120.501 120.500 -0.060 0.000 3.055 79 R HA 0.883 5.108 4.340 -0.192 0.000 0.231 79 R C -1.837 174.389 176.300 -0.124 0.000 1.443 79 R CA 0.007 56.007 56.100 -0.168 0.000 1.063 79 R CB 1.348 31.477 30.300 -0.285 0.000 1.514 79 R HN 0.992 nan 8.270 nan 0.000 0.510 80 D N -1.066 119.240 120.400 -0.157 0.000 2.912 80 D HA 0.014 4.539 4.640 -0.192 0.000 0.263 80 D C -1.319 174.907 176.300 -0.124 0.000 1.152 80 D CA -0.483 53.459 54.000 -0.096 0.000 0.728 80 D CB 0.581 41.347 40.800 -0.057 0.000 1.337 80 D HN 0.586 nan 8.370 nan 0.000 0.435 81 T N 1.495 115.999 114.554 -0.084 0.000 3.219 81 T HA -0.183 4.052 4.350 -0.192 0.000 0.433 81 T C 0.273 174.906 174.700 -0.113 0.000 0.771 81 T CA 0.587 62.646 62.100 -0.069 0.000 2.178 81 T CB -1.705 67.139 68.868 -0.041 0.000 1.666 81 T HN 0.494 nan 8.240 nan 0.000 0.607 82 N N 2.698 121.313 118.700 -0.141 0.000 2.167 82 N HA -0.093 4.532 4.740 -0.192 0.000 0.258 82 N C 1.182 176.620 175.510 -0.121 0.000 1.241 82 N CA 1.615 54.543 53.050 -0.203 0.000 0.829 82 N CB -0.071 38.363 38.487 -0.089 0.000 1.072 82 N HN 1.048 nan 8.380 nan 0.000 0.466 83 N N -1.632 117.006 118.700 -0.105 0.000 2.994 83 N HA -0.205 4.419 4.740 -0.192 0.000 0.221 83 N C -1.257 174.270 175.510 0.027 0.000 0.900 83 N CA 1.162 54.218 53.050 0.009 0.000 1.008 83 N CB -0.961 37.547 38.487 0.035 0.000 1.053 83 N HN 0.538 nan 8.380 nan 0.000 0.580 84 K N 0.558 120.882 120.400 -0.126 0.000 2.572 84 K HA 0.270 4.475 4.320 -0.192 0.000 0.244 84 K C -1.484 175.047 176.600 -0.114 0.000 0.965 84 K CA -0.498 55.785 56.287 -0.007 0.000 0.943 84 K CB 0.758 33.277 32.500 0.030 0.000 1.154 84 K HN 0.100 nan 8.250 nan 0.000 0.447 85 Y N 0.858 121.236 120.300 0.130 0.000 2.320 85 Y HA 0.317 4.755 4.550 -0.186 0.000 0.334 85 Y C 0.267 176.287 175.900 0.200 0.000 1.055 85 Y CA -0.914 57.287 58.100 0.169 0.000 1.143 85 Y CB 1.437 40.060 38.460 0.272 0.000 1.193 85 Y HN 0.108 nan 8.280 nan 0.000 0.477 86 V N 5.506 125.507 119.914 0.144 0.000 2.409 86 V HA 0.289 4.294 4.120 -0.192 0.000 0.290 86 V C -0.825 175.114 176.094 -0.259 0.000 1.017 86 V CA -0.782 61.498 62.300 -0.033 0.000 0.841 86 V CB 1.514 33.327 31.823 -0.016 0.000 1.003 86 V HN 0.553 nan 8.190 nan 0.000 0.426 87 L N 5.889 126.726 121.223 -0.642 0.000 2.275 87 L HA 0.832 5.057 4.340 -0.192 0.000 0.288 87 L C 0.378 177.019 176.870 -0.381 0.000 1.046 87 L CA 0.565 54.972 54.840 -0.721 0.000 0.805 87 L CB 1.723 42.903 42.059 -1.464 0.000 1.193 87 L HN 0.853 nan 8.230 nan 0.000 0.426 88 T N 2.815 117.272 114.554 -0.161 0.000 2.841 88 T HA 0.643 4.877 4.350 -0.192 0.000 0.283 88 T C -0.550 174.113 174.700 -0.061 0.000 1.000 88 T CA -0.756 61.281 62.100 -0.104 0.000 0.977 88 T CB 1.208 70.037 68.868 -0.065 0.000 0.979 88 T HN 0.388 nan 8.240 nan 0.000 0.446 89 L N 4.110 125.255 121.223 -0.131 0.000 2.255 89 L HA 0.414 4.639 4.340 -0.192 0.000 0.289 89 L C 1.390 178.158 176.870 -0.170 0.000 1.046 89 L CA -0.087 54.612 54.840 -0.235 0.000 0.816 89 L CB 0.149 42.065 42.059 -0.239 0.000 1.197 89 L HN 0.783 nan 8.230 nan 0.000 0.427 90 N N 2.303 120.891 118.700 -0.185 0.000 2.069 90 N HA -0.123 4.502 4.740 -0.192 0.000 0.191 90 N C -0.184 175.266 175.510 -0.101 0.000 1.031 90 N CA 1.394 54.370 53.050 -0.122 0.000 0.852 90 N CB 0.055 38.468 38.487 -0.122 0.000 1.018 90 N HN 0.453 nan 8.380 nan 0.000 0.423 91 K N 0.047 120.370 120.400 -0.129 0.000 2.615 91 K HA 0.157 4.362 4.320 -0.192 0.000 0.249 91 K C -1.512 175.051 176.600 -0.063 0.000 0.977 91 K CA -0.538 55.711 56.287 -0.064 0.000 0.833 91 K CB 1.714 34.179 32.500 -0.059 0.000 1.208 91 K HN -0.064 nan 8.250 nan 0.000 0.443 92 F N 2.698 122.573 119.950 -0.125 0.000 2.589 92 F HA 0.077 4.490 4.527 -0.190 0.000 0.352 92 F C 0.485 176.240 175.800 -0.076 0.000 1.168 92 F CA 1.427 59.364 58.000 -0.105 0.000 1.353 92 F CB 0.588 39.545 39.000 -0.073 0.000 1.116 92 F HN 0.638 nan 8.300 nan 0.000 0.608 93 S N 3.227 118.508 115.700 -0.698 0.000 2.643 93 S HA 0.256 4.610 4.470 -0.192 0.000 0.266 93 S C 0.052 174.384 174.600 -0.445 0.000 1.130 93 S CA -0.951 57.041 58.200 -0.346 0.000 0.817 93 S CB 1.431 64.519 63.200 -0.188 0.000 1.107 93 S HN 0.540 nan 8.310 nan 0.000 0.471 94 K N 1.138 121.439 120.400 -0.164 0.000 2.160 94 K HA -0.082 4.122 4.320 -0.192 0.000 0.206 94 K C 1.745 178.301 176.600 -0.073 0.000 1.047 94 K CA 2.330 58.568 56.287 -0.083 0.000 0.930 94 K CB -0.538 31.958 32.500 -0.006 0.000 0.720 94 K HN 0.713 nan 8.250 nan 0.000 0.450 95 E N -0.444 119.708 120.200 -0.080 0.000 2.028 95 E HA -0.156 4.079 4.350 -0.192 0.000 0.191 95 E C 1.660 178.283 176.600 0.039 0.000 0.988 95 E CA 1.467 57.873 56.400 0.010 0.000 0.799 95 E CB -0.329 29.369 29.700 -0.004 0.000 0.755 95 E HN 0.321 nan 8.360 nan 0.000 0.447 96 N N 1.234 119.823 118.700 -0.186 0.000 2.272 96 N HA -0.133 4.492 4.740 -0.192 0.000 0.185 96 N C 0.282 175.758 175.510 -0.057 0.000 1.014 96 N CA 0.552 53.457 53.050 -0.241 0.000 0.870 96 N CB -0.137 38.028 38.487 -0.538 0.000 0.975 96 N HN 0.196 nan 8.380 nan 0.000 0.433 97 E N 0.428 120.526 120.200 -0.170 0.000 2.406 97 E HA 0.241 4.476 4.350 -0.192 0.000 0.247 97 E C 0.137 176.893 176.600 0.261 0.000 1.160 97 E CA -0.139 56.286 56.400 0.042 0.000 0.950 97 E CB -0.353 29.371 29.700 0.040 0.000 0.993 97 E HN 0.371 nan 8.360 nan 0.000 0.472 98 G N 3.275 112.292 108.800 0.363 0.000 2.489 98 G HA2 0.227 4.072 3.960 -0.192 0.000 0.305 98 G HA3 0.227 4.072 3.960 -0.192 0.000 0.305 98 G C -1.880 173.128 174.900 0.180 0.000 1.311 98 G CA -0.894 44.375 45.100 0.281 0.000 0.813 98 G HN 0.366 nan 8.290 nan 0.000 0.480 99 Y N -0.389 120.060 120.300 0.249 0.000 2.342 99 Y HA 0.709 5.142 4.550 -0.195 0.000 0.334 99 Y C -0.456 175.661 175.900 0.362 0.000 1.067 99 Y CA -0.542 57.762 58.100 0.340 0.000 1.128 99 Y CB 1.767 40.336 38.460 0.181 0.000 1.200 99 Y HN 0.461 nan 8.280 nan 0.000 0.464 100 Y N 2.444 123.061 120.300 0.528 0.000 2.630 100 Y HA 0.716 5.153 4.550 -0.188 0.000 0.337 100 Y C -0.664 175.592 175.900 0.593 0.000 1.051 100 Y CA -1.929 56.485 58.100 0.522 0.000 1.121 100 Y CB 1.998 40.736 38.460 0.462 0.000 1.299 100 Y HN 0.514 nan 8.280 nan 0.000 0.498 101 F N -1.453 118.739 119.950 0.403 0.000 2.767 101 F HA 0.564 4.978 4.527 -0.188 0.000 0.317 101 F C -1.579 174.145 175.800 -0.126 0.000 1.119 101 F CA -1.950 56.131 58.000 0.135 0.000 0.971 101 F CB -0.209 38.855 39.000 0.107 0.000 1.251 101 F HN 0.620 nan 8.300 nan 0.000 0.450 102 c N 0.977 119.313 118.600 -0.440 0.000 2.407 102 c HA 1.012 5.467 4.570 -0.192 0.000 0.366 102 c C 0.024 173.937 174.090 -0.295 0.000 1.213 102 c CA -0.295 55.502 56.329 -0.886 0.000 2.011 102 c CB 0.891 42.464 42.510 -1.561 0.000 2.306 102 c HN 1.419 nan 8.230 nan 0.000 0.527 103 S N -0.404 115.086 115.700 -0.350 0.000 2.565 103 S HA 0.832 5.187 4.470 -0.192 0.000 0.269 103 S C -0.961 173.486 174.600 -0.255 0.000 1.153 103 S CA -0.159 57.900 58.200 -0.236 0.000 0.835 103 S CB 0.965 64.067 63.200 -0.164 0.000 1.122 103 S HN 2.433 nan 8.310 nan 0.000 0.462 104 V N -1.017 118.768 119.914 -0.215 0.000 3.130 104 V HA 0.807 4.812 4.120 -0.192 0.000 0.310 104 V C -1.207 174.859 176.094 -0.047 0.000 1.158 104 V CA -1.116 61.114 62.300 -0.116 0.000 1.029 104 V CB 1.570 33.324 31.823 -0.115 0.000 1.057 104 V HN 1.034 nan 8.190 nan 0.000 0.436 105 I N 2.063 122.631 120.570 -0.002 0.000 2.465 105 I HA 0.629 4.683 4.170 -0.192 0.000 0.291 105 I C -0.407 175.752 176.117 0.070 0.000 1.014 105 I CA -0.328 60.983 61.300 0.019 0.000 1.093 105 I CB 2.051 40.029 38.000 -0.036 0.000 1.267 105 I HN 0.818 nan 8.210 nan 0.000 0.431 106 S N 6.849 122.637 115.700 0.145 0.000 2.652 106 S HA 0.350 4.704 4.470 -0.192 0.000 0.252 106 S C -0.575 174.092 174.600 0.111 0.000 1.219 106 S CA -0.474 57.803 58.200 0.129 0.000 1.151 106 S CB -0.039 63.246 63.200 0.142 0.000 1.080 106 S HN 0.734 nan 8.310 nan 0.000 0.481 107 N N 3.035 121.765 118.700 0.050 0.000 2.621 107 N HA -0.145 4.480 4.740 -0.192 0.000 0.269 107 N C 0.151 175.667 175.510 0.010 0.000 1.154 107 N CA 0.982 54.050 53.050 0.029 0.000 0.696 107 N CB -1.592 36.918 38.487 0.039 0.000 0.878 107 N HN 0.840 nan 8.380 nan 0.000 0.550 108 S N -2.883 112.811 115.700 -0.010 0.000 3.319 108 S HA -0.216 4.139 4.470 -0.192 0.000 0.319 108 S C 0.183 174.748 174.600 -0.059 0.000 1.236 108 S CA 1.215 59.397 58.200 -0.031 0.000 0.964 108 S CB -0.669 62.516 63.200 -0.025 0.000 1.040 108 S HN 0.470 nan 8.310 nan 0.000 0.620 109 V N 1.558 121.429 119.914 -0.073 0.000 2.540 109 V HA 0.580 4.584 4.120 -0.192 0.000 0.302 109 V C -0.083 175.823 176.094 -0.314 0.000 1.035 109 V CA -0.502 61.678 62.300 -0.201 0.000 0.873 109 V CB 1.963 33.649 31.823 -0.229 0.000 0.992 109 V HN 0.493 nan 8.190 nan 0.000 0.428 110 M N 5.118 124.463 119.600 -0.426 0.000 2.180 110 M HA 0.579 4.943 4.480 -0.192 0.000 0.350 110 M C -1.800 173.984 176.300 -0.860 0.000 1.125 110 M CA -0.339 54.664 55.300 -0.495 0.000 1.031 110 M CB 1.073 33.490 32.600 -0.306 0.000 1.623 110 M HN 0.645 nan 8.290 nan 0.000 0.451 111 Y N 3.855 123.791 120.300 -0.605 0.000 2.446 111 Y HA 0.657 5.091 4.550 -0.194 0.000 0.338 111 Y C -0.969 174.425 175.900 -0.845 0.000 1.055 111 Y CA -0.380 57.401 58.100 -0.532 0.000 1.101 111 Y CB 1.415 39.723 38.460 -0.254 0.000 1.221 111 Y HN 0.540 nan 8.280 nan 0.000 0.460 112 F N -0.361 119.670 119.950 0.134 0.000 2.640 112 F HA 0.667 5.071 4.527 -0.204 0.000 0.324 112 F C -0.010 175.821 175.800 0.053 0.000 1.077 112 F CA -1.086 56.972 58.000 0.097 0.000 0.965 112 F CB 1.849 40.876 39.000 0.046 0.000 1.351 112 F HN 0.398 nan 8.300 nan 0.000 0.487 113 S N -0.520 115.343 115.700 0.271 0.000 2.704 113 S HA 0.677 5.032 4.470 -0.192 0.000 0.305 113 S C -0.455 174.215 174.600 0.116 0.000 1.107 113 S CA -0.798 57.473 58.200 0.118 0.000 0.993 113 S CB 1.303 64.528 63.200 0.041 0.000 1.110 113 S HN 0.540 nan 8.310 nan 0.000 0.534 114 S N 0.061 115.791 115.700 0.050 0.000 2.592 114 S HA 0.270 4.625 4.470 -0.192 0.000 0.256 114 S C -0.192 174.454 174.600 0.077 0.000 1.369 114 S CA -0.650 57.566 58.200 0.027 0.000 0.984 114 S CB 0.057 63.271 63.200 0.023 0.000 0.919 114 S HN 0.659 nan 8.310 nan 0.000 0.576 115 V N 2.262 122.201 119.914 0.041 0.000 2.333 115 V HA 0.240 4.244 4.120 -0.192 0.000 0.274 115 V C -0.187 176.058 176.094 0.251 0.000 1.028 115 V CA -0.595 61.791 62.300 0.142 0.000 0.851 115 V CB 0.900 32.718 31.823 -0.009 0.000 1.000 115 V HN 0.617 nan 8.190 nan 0.000 0.456 116 V N 8.466 128.586 119.914 0.345 0.000 2.461 116 V HA 0.289 4.294 4.120 -0.192 0.000 0.275 116 V C -2.256 174.045 176.094 0.345 0.000 1.047 116 V CA -1.645 60.840 62.300 0.308 0.000 0.955 116 V CB 1.395 33.391 31.823 0.288 0.000 0.988 116 V HN 0.727 nan 8.190 nan 0.000 0.471 117 P HA 0.341 nan 4.420 nan 0.000 0.293 117 P C -0.753 176.585 177.300 0.063 0.000 1.313 117 P CA -0.294 62.851 63.100 0.074 0.000 0.787 117 P CB 1.165 32.922 31.700 0.094 0.000 0.910 118 V N 5.716 125.675 119.914 0.075 0.000 2.266 118 V HA 0.268 4.273 4.120 -0.192 0.000 0.266 118 V C -0.159 176.082 176.094 0.244 0.000 1.036 118 V CA -0.201 62.201 62.300 0.171 0.000 0.828 118 V CB 0.057 32.014 31.823 0.223 0.000 1.081 118 V HN 0.364 nan 8.190 nan 0.000 0.449 119 L N 2.222 123.532 121.223 0.145 0.000 2.303 119 L HA 0.612 4.837 4.340 -0.192 0.000 0.266 119 L C 0.013 176.942 176.870 0.099 0.000 1.011 119 L CA -0.427 54.533 54.840 0.201 0.000 0.818 119 L CB 1.455 43.556 42.059 0.070 0.000 1.326 119 L HN 0.505 nan 8.230 nan 0.000 0.435 120 Q N 1.677 121.568 119.800 0.150 0.000 2.235 120 Q HA 0.561 4.786 4.340 -0.192 0.000 0.250 120 Q C -1.023 174.951 176.000 -0.042 0.000 0.909 120 Q CA -0.405 55.343 55.803 -0.092 0.000 0.910 120 Q CB 1.204 29.981 28.738 0.065 0.000 1.223 120 Q HN 0.426 nan 8.270 nan 0.000 0.432 121 K N 0.000 120.342 120.400 -0.096 0.000 2.780 121 K HA 0.000 4.205 4.320 -0.192 0.000 0.191 121 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 121 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543