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 2vx8_1_D DATA FIRST_RESID 21 DATA SEQUENCE TPEVKPLKSL LGDSAPTLHL XXGMAILFAV VARGTTILAK HAWCGGNFLE DATA SEQUENCE VTEQILAKIP SENNKLTYSH GNYLFHYICQ DRIVYLCITD DDFXXSRAFS DATA SEQUENCE FLNEVKKRFQ TTYGSRAQTA LPYAMNSEFS SVLAAQLK 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.576 174.700 -0.206 0.000 1.109 21 T CA 0.000 62.005 62.100 -0.159 0.000 1.349 21 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 22 P HA 0.393 nan 4.420 nan 0.000 0.268 22 P C 0.128 177.320 177.300 -0.179 0.000 1.208 22 P CA -0.525 62.375 63.100 -0.334 0.000 0.777 22 P CB 0.612 31.942 31.700 -0.617 0.000 0.875 23 E N 0.606 120.722 120.200 -0.141 0.000 2.398 23 E HA 0.160 4.512 4.350 0.002 0.000 0.263 23 E C -1.045 175.501 176.600 -0.090 0.000 1.046 23 E CA -0.333 56.010 56.400 -0.096 0.000 0.908 23 E CB 0.525 30.169 29.700 -0.094 0.000 0.963 23 E HN 0.123 nan 8.360 nan 0.000 0.431 24 V N 4.542 124.424 119.914 -0.053 0.000 2.495 24 V HA 0.371 4.492 4.120 0.002 0.000 0.298 24 V C -0.293 175.778 176.094 -0.039 0.000 1.031 24 V CA -0.598 61.678 62.300 -0.039 0.000 0.871 24 V CB 1.694 33.533 31.823 0.027 0.000 0.988 24 V HN 0.639 nan 8.190 nan 0.000 0.432 25 K N 4.854 125.211 120.400 -0.071 0.000 2.385 25 K HA 0.603 4.925 4.320 0.002 0.000 0.248 25 K C -2.848 173.871 176.600 0.199 0.000 0.955 25 K CA -1.957 54.349 56.287 0.032 0.000 0.816 25 K CB 2.541 35.036 32.500 -0.010 0.000 1.250 25 K HN 0.338 nan 8.250 nan 0.000 0.434 26 P HA -0.006 nan 4.420 nan 0.000 0.272 26 P C 0.158 177.641 177.300 0.305 0.000 1.223 26 P CA -0.416 62.828 63.100 0.240 0.000 0.784 26 P CB 0.543 32.340 31.700 0.162 0.000 0.923 27 L N 3.651 125.008 121.223 0.223 0.000 2.109 27 L HA -0.116 4.225 4.340 0.002 0.000 0.207 27 L C 2.078 178.868 176.870 -0.133 0.000 1.086 27 L CA 1.766 56.580 54.840 -0.045 0.000 0.760 27 L CB -1.215 40.715 42.059 -0.215 0.000 0.910 27 L HN 0.336 nan 8.230 nan 0.000 0.437 28 K N -0.801 119.584 120.400 -0.025 0.000 2.286 28 K HA -0.167 4.155 4.320 0.002 0.000 0.203 28 K C 1.820 178.411 176.600 -0.014 0.000 1.045 28 K CA 1.586 57.854 56.287 -0.031 0.000 0.935 28 K CB -0.713 31.808 32.500 0.034 0.000 0.737 28 K HN 0.491 nan 8.250 nan 0.000 0.460 29 S N 0.404 116.129 115.700 0.040 0.000 2.428 29 S HA -0.076 4.395 4.470 0.002 0.000 0.230 29 S C 1.853 176.471 174.600 0.029 0.000 1.014 29 S CA 0.488 58.727 58.200 0.065 0.000 0.957 29 S CB -0.190 63.089 63.200 0.132 0.000 0.784 29 S HN 0.349 nan 8.310 nan 0.000 0.499 30 L N -0.206 120.981 121.223 -0.060 0.000 2.145 30 L HA 0.428 4.770 4.340 0.002 0.000 0.201 30 L C 1.595 178.364 176.870 -0.170 0.000 1.075 30 L CA 1.269 56.011 54.840 -0.163 0.000 0.773 30 L CB -0.228 41.533 42.059 -0.498 0.000 0.936 30 L HN 0.280 nan 8.230 nan 0.000 0.451 31 L N -0.590 120.512 121.223 -0.202 0.000 2.731 31 L HA 0.518 4.859 4.340 0.002 0.000 0.240 31 L C 0.905 177.702 176.870 -0.122 0.000 1.120 31 L CA 0.591 55.321 54.840 -0.184 0.000 0.913 31 L CB -0.574 41.329 42.059 -0.260 0.000 1.213 31 L HN 0.368 nan 8.230 nan 0.000 0.515 32 G N -0.170 108.578 108.800 -0.087 0.000 2.757 32 G HA2 -0.235 3.726 3.960 0.002 0.000 0.638 32 G HA3 -0.235 3.726 3.960 0.002 0.000 0.638 32 G C 0.058 174.930 174.900 -0.048 0.000 1.344 32 G CA -0.148 44.921 45.100 -0.051 0.000 0.855 32 G HN 0.067 nan 8.290 nan 0.000 0.537 33 D N -0.058 120.333 120.400 -0.016 0.000 2.363 33 D HA 0.100 4.742 4.640 0.002 0.000 0.220 33 D C 2.309 178.619 176.300 0.016 0.000 0.994 33 D CA 1.520 55.528 54.000 0.014 0.000 0.890 33 D CB 0.024 40.839 40.800 0.024 0.000 0.906 33 D HN 0.788 nan 8.370 nan 0.000 0.530 34 S N -0.766 114.923 115.700 -0.019 0.000 2.588 34 S HA 0.491 4.962 4.470 0.002 0.000 0.245 34 S C 0.704 175.272 174.600 -0.053 0.000 1.021 34 S CA -0.646 57.547 58.200 -0.012 0.000 1.006 34 S CB 0.149 63.342 63.200 -0.011 0.000 0.830 34 S HN 0.128 nan 8.310 nan 0.000 0.468 35 A N 2.833 125.577 122.820 -0.128 0.000 2.587 35 A HA 0.420 4.741 4.320 0.002 0.000 0.235 35 A C -2.181 175.321 177.584 -0.137 0.000 1.044 35 A CA -0.548 51.337 52.037 -0.253 0.000 0.754 35 A CB -0.610 18.058 19.000 -0.554 0.000 0.968 35 A HN 0.442 nan 8.150 nan 0.000 0.509 36 P HA 0.284 nan 4.420 nan 0.000 0.272 36 P C 0.186 177.517 177.300 0.051 0.000 1.230 36 P CA -0.080 63.000 63.100 -0.033 0.000 0.788 36 P CB 0.626 32.284 31.700 -0.069 0.000 0.949 37 T N -0.687 113.890 114.554 0.038 0.000 2.928 37 T HA 0.514 4.865 4.350 0.002 0.000 0.284 37 T C 0.026 174.517 174.700 -0.349 0.000 1.008 37 T CA -0.861 61.241 62.100 0.003 0.000 1.057 37 T CB 0.189 69.052 68.868 -0.008 0.000 1.018 37 T HN 0.109 nan 8.240 nan 0.000 0.493 38 L N 3.060 124.115 121.223 -0.280 0.000 2.319 38 L HA 0.355 4.697 4.340 0.002 0.000 0.280 38 L C -0.025 176.539 176.870 -0.511 0.000 1.099 38 L CA -0.707 53.855 54.840 -0.464 0.000 0.828 38 L CB 0.109 41.861 42.059 -0.511 0.000 1.150 38 L HN 0.776 nan 8.230 nan 0.000 0.442 39 H N 3.722 122.697 119.070 -0.159 0.000 2.504 39 H HA 0.563 5.120 4.556 0.002 0.000 0.322 39 H C -0.378 174.865 175.328 -0.143 0.000 1.055 39 H CA -0.626 55.366 56.048 -0.095 0.000 1.231 39 H CB 1.246 30.965 29.762 -0.072 0.000 1.417 39 H HN 0.405 nan 8.280 nan 0.000 0.472 44 M N 0.785 120.078 119.600 -0.511 0.000 2.598 44 M HA 0.725 5.206 4.480 0.002 0.000 0.317 44 M C 1.398 176.951 176.300 -1.245 0.000 1.179 44 M CA -0.217 54.644 55.300 -0.732 0.000 0.936 44 M CB 2.059 34.360 32.600 -0.499 0.000 1.713 44 M HN 0.142 nan 8.290 nan 0.000 0.460 45 A N 3.699 125.908 122.820 -1.020 0.000 1.855 45 A HA 0.118 4.439 4.320 0.002 0.000 0.215 45 A C 0.780 178.032 177.584 -0.554 0.000 1.191 45 A CA 1.080 52.680 52.037 -0.729 0.000 0.613 45 A CB -0.551 18.223 19.000 -0.375 0.000 0.829 45 A HN 0.706 nan 8.150 nan 0.000 0.442 46 I N 1.320 121.483 120.570 -0.677 0.000 2.322 46 I HA 0.102 4.274 4.170 0.002 0.000 0.292 46 I C 0.642 176.403 176.117 -0.593 0.000 1.060 46 I CA -0.084 60.785 61.300 -0.719 0.000 1.309 46 I CB 1.005 38.326 38.000 -1.132 0.000 1.415 46 I HN 0.283 nan 8.210 nan 0.000 0.492 47 L N 6.343 127.409 121.223 -0.262 0.000 2.162 47 L HA 0.173 4.514 4.340 0.002 0.000 0.205 47 L C 0.226 177.135 176.870 0.064 0.000 1.086 47 L CA 0.998 55.791 54.840 -0.079 0.000 0.778 47 L CB 0.125 42.125 42.059 -0.097 0.000 0.928 47 L HN 0.493 nan 8.230 nan 0.000 0.446 48 F N -0.555 119.307 119.950 -0.146 0.000 2.672 48 F HA 0.623 5.151 4.527 0.002 0.000 0.311 48 F C -1.381 174.516 175.800 0.161 0.000 1.113 48 F CA -0.768 57.156 58.000 -0.128 0.000 0.996 48 F CB 1.173 39.644 39.000 -0.883 0.000 1.286 48 F HN -0.261 nan 8.300 nan 0.000 0.441 49 A N 3.808 126.345 122.820 -0.471 0.000 2.587 49 A HA 0.893 5.214 4.320 0.002 0.000 0.293 49 A C -2.141 175.103 177.584 -0.566 0.000 1.087 49 A CA -0.626 51.282 52.037 -0.216 0.000 0.692 49 A CB 1.910 21.151 19.000 0.403 0.000 1.291 49 A HN 1.508 nan 8.150 nan 0.000 0.407 50 V N 0.937 120.702 119.914 -0.249 0.000 3.077 50 V HA 0.648 4.769 4.120 0.002 0.000 0.299 50 V C -1.654 174.339 176.094 -0.169 0.000 1.276 50 V CA -0.401 61.766 62.300 -0.222 0.000 0.993 50 V CB 2.254 33.991 31.823 -0.144 0.000 1.076 50 V HN 1.053 nan 8.190 nan 0.000 0.434 51 V N 5.142 124.884 119.914 -0.287 0.000 2.448 51 V HA 0.968 5.090 4.120 0.002 0.000 0.295 51 V C 0.213 175.978 176.094 -0.549 0.000 1.025 51 V CA 0.228 62.170 62.300 -0.596 0.000 0.859 51 V CB 1.263 32.466 31.823 -1.033 0.000 0.988 51 V HN 1.300 nan 8.190 nan 0.000 0.431 52 A N 4.843 127.344 122.820 -0.531 0.000 2.475 52 A HA 0.870 5.191 4.320 0.002 0.000 0.301 52 A C -0.677 176.697 177.584 -0.350 0.000 1.059 52 A CA -0.873 50.941 52.037 -0.372 0.000 0.710 52 A CB 1.799 20.647 19.000 -0.254 0.000 1.288 52 A HN 0.778 nan 8.150 nan 0.000 0.408 53 R N 1.564 121.912 120.500 -0.253 0.000 2.265 53 R HA 0.513 4.854 4.340 0.002 0.000 0.328 53 R C 0.861 177.075 176.300 -0.143 0.000 0.969 53 R CA 0.820 56.812 56.100 -0.180 0.000 0.832 53 R CB 0.540 30.762 30.300 -0.130 0.000 1.139 53 R HN 2.103 nan 8.270 nan 0.000 0.457 54 G N 2.025 110.749 108.800 -0.126 0.000 2.611 54 G HA2 -0.432 3.529 3.960 0.002 0.000 0.301 54 G HA3 -0.432 3.529 3.960 0.002 0.000 0.301 54 G C 0.637 175.466 174.900 -0.119 0.000 1.233 54 G CA 0.624 45.661 45.100 -0.105 0.000 0.993 54 G HN 0.575 nan 8.290 nan 0.000 0.553 55 T N 0.818 115.312 114.554 -0.099 0.000 3.129 55 T HA 0.354 4.705 4.350 0.002 0.000 0.251 55 T C 0.960 175.597 174.700 -0.106 0.000 1.117 55 T CA 1.684 63.727 62.100 -0.094 0.000 1.034 55 T CB -0.535 68.291 68.868 -0.071 0.000 0.968 55 T HN 0.627 nan 8.240 nan 0.000 0.526 56 T N 4.433 118.907 114.554 -0.132 0.000 2.747 56 T HA 0.383 4.735 4.350 0.002 0.000 0.301 56 T C -0.004 174.546 174.700 -0.251 0.000 0.952 56 T CA -0.619 61.381 62.100 -0.166 0.000 0.983 56 T CB 0.135 68.920 68.868 -0.138 0.000 0.930 56 T HN 0.108 nan 8.240 nan 0.000 0.494 57 I N 4.480 124.844 120.570 -0.342 0.000 2.618 57 I HA 0.072 4.244 4.170 0.002 0.000 0.284 57 I C 1.279 177.056 176.117 -0.566 0.000 1.146 57 I CA -0.162 60.862 61.300 -0.460 0.000 1.425 57 I CB 0.196 37.863 38.000 -0.555 0.000 1.383 57 I HN 0.681 nan 8.210 nan 0.000 0.562 58 L N 4.632 125.615 121.223 -0.400 0.000 2.388 58 L HA 0.355 4.697 4.340 0.002 0.000 0.209 58 L C 0.738 177.507 176.870 -0.168 0.000 1.061 58 L CA 0.377 55.047 54.840 -0.284 0.000 0.834 58 L CB 0.172 42.083 42.059 -0.246 0.000 1.029 58 L HN 0.775 nan 8.230 nan 0.000 0.473 59 A N 0.461 123.190 122.820 -0.151 0.000 2.605 59 A HA 0.637 4.958 4.320 0.002 0.000 0.294 59 A C -1.411 176.193 177.584 0.032 0.000 1.062 59 A CA -0.562 51.509 52.037 0.057 0.000 0.682 59 A CB 1.707 20.864 19.000 0.262 0.000 1.278 59 A HN 0.103 nan 8.150 nan 0.000 0.410 60 K N 1.081 121.537 120.400 0.094 0.000 2.555 60 K HA 0.765 5.087 4.320 0.002 0.000 0.279 60 K C -1.685 174.893 176.600 -0.036 0.000 0.986 60 K CA -0.854 55.403 56.287 -0.050 0.000 0.880 60 K CB 1.969 34.487 32.500 0.030 0.000 1.474 60 K HN 0.803 nan 8.250 nan 0.000 0.433 61 H N -0.021 118.831 119.070 -0.364 0.000 3.026 61 H HA 0.500 5.058 4.556 0.002 0.000 0.352 61 H C -1.951 173.113 175.328 -0.441 0.000 1.090 61 H CA -0.330 55.461 56.048 -0.429 0.000 1.268 61 H CB 2.276 31.642 29.762 -0.660 0.000 1.816 61 H HN 0.890 nan 8.280 nan 0.000 0.518 62 A N 3.896 126.385 122.820 -0.551 0.000 2.304 62 A HA 0.277 4.599 4.320 0.002 0.000 0.323 62 A C 0.092 177.520 177.584 -0.260 0.000 1.195 62 A CA -0.777 51.230 52.037 -0.050 0.000 0.826 62 A CB 0.561 19.706 19.000 0.242 0.000 1.184 62 A HN 0.820 nan 8.150 nan 0.000 0.496 63 W N 1.361 122.699 121.300 0.064 0.000 3.290 63 W HA 0.255 4.916 4.660 0.002 0.000 0.287 63 W C 0.148 176.722 176.519 0.092 0.000 1.288 63 W CA 0.254 57.654 57.345 0.090 0.000 1.725 63 W CB 0.125 29.614 29.460 0.050 0.000 1.103 63 W HN 0.954 nan 8.180 nan 0.000 0.670 64 C N -3.016 116.484 119.300 0.333 0.000 3.259 64 C HA 0.752 5.213 4.460 0.002 0.000 0.344 64 C C 0.634 175.821 174.990 0.328 0.000 1.401 64 C CA -0.904 58.284 59.018 0.283 0.000 1.219 64 C CB 0.419 28.318 27.740 0.265 0.000 1.521 64 C HN 0.135 nan 8.230 nan 0.000 0.455 65 G N -0.323 108.585 108.800 0.179 0.000 2.606 65 G HA2 0.681 4.643 3.960 0.002 0.000 0.252 65 G HA3 0.681 4.643 3.960 0.002 0.000 0.252 65 G C 0.326 175.183 174.900 -0.072 0.000 1.206 65 G CA 0.409 45.553 45.100 0.072 0.000 0.861 65 G HN 2.589 nan 8.290 nan 0.000 0.561 66 G N -0.084 108.527 108.800 -0.315 0.000 2.353 66 G HA2 0.283 4.245 3.960 0.002 0.000 0.308 66 G HA3 0.283 4.245 3.960 0.002 0.000 0.308 66 G C -0.672 173.719 174.900 -0.849 0.000 1.418 66 G CA -0.366 44.279 45.100 -0.759 0.000 0.966 66 G HN 1.183 nan 8.290 nan 0.000 0.638 67 N N 0.439 118.675 118.700 -0.774 0.000 3.301 67 N HA 0.325 5.066 4.740 0.002 0.000 0.289 67 N C 0.447 175.652 175.510 -0.507 0.000 1.343 67 N CA -0.863 51.908 53.050 -0.465 0.000 1.136 67 N CB -0.006 38.331 38.487 -0.251 0.000 1.402 67 N HN 0.376 nan 8.380 nan 0.000 0.516 68 F N 0.041 119.778 119.950 -0.355 0.000 2.335 68 F HA 0.160 4.688 4.527 0.002 0.000 0.296 68 F C 1.972 177.474 175.800 -0.497 0.000 1.091 68 F CA 0.077 57.719 58.000 -0.598 0.000 1.399 68 F CB 0.129 38.296 39.000 -1.388 0.000 1.067 68 F HN 0.127 nan 8.300 nan 0.000 0.520 69 L N 0.164 121.281 121.223 -0.177 0.000 2.017 69 L HA -0.219 4.123 4.340 0.002 0.000 0.208 69 L C 2.502 179.362 176.870 -0.017 0.000 1.073 69 L CA 1.613 56.439 54.840 -0.024 0.000 0.745 69 L CB -0.644 41.447 42.059 0.054 0.000 0.894 69 L HN 0.173 nan 8.230 nan 0.000 0.432 70 E N 0.243 120.412 120.200 -0.052 0.000 2.023 70 E HA -0.216 4.135 4.350 0.002 0.000 0.196 70 E C 2.137 178.697 176.600 -0.067 0.000 1.003 70 E CA 2.174 58.543 56.400 -0.053 0.000 0.809 70 E CB 0.053 29.716 29.700 -0.061 0.000 0.755 70 E HN 0.313 nan 8.360 nan 0.000 0.449 71 V N 0.394 120.260 119.914 -0.080 0.000 2.343 71 V HA -0.244 3.877 4.120 0.002 0.000 0.247 71 V C 2.419 178.442 176.094 -0.117 0.000 1.051 71 V CA 2.182 64.409 62.300 -0.121 0.000 1.036 71 V CB -1.227 30.529 31.823 -0.113 0.000 0.654 71 V HN 0.276 nan 8.190 nan 0.000 0.451 72 T N -0.300 114.245 114.554 -0.015 0.000 2.788 72 T HA -0.157 4.194 4.350 0.002 0.000 0.268 72 T C 1.932 176.619 174.700 -0.022 0.000 1.044 72 T CA 1.620 63.747 62.100 0.045 0.000 1.139 72 T CB -0.262 68.724 68.868 0.197 0.000 0.867 72 T HN 0.523 nan 8.240 nan 0.000 0.454 73 E N 1.298 121.482 120.200 -0.026 0.000 2.072 73 E HA -0.081 4.271 4.350 0.002 0.000 0.190 73 E C 2.452 179.000 176.600 -0.086 0.000 0.982 73 E CA 0.790 57.164 56.400 -0.043 0.000 0.803 73 E CB -0.279 29.409 29.700 -0.022 0.000 0.755 73 E HN 0.603 nan 8.360 nan 0.000 0.453 74 Q N 0.206 119.941 119.800 -0.107 0.000 2.133 74 Q HA -0.177 4.164 4.340 0.002 0.000 0.208 74 Q C 2.325 178.213 176.000 -0.188 0.000 0.991 74 Q CA 1.293 57.009 55.803 -0.145 0.000 0.867 74 Q CB -0.216 28.421 28.738 -0.168 0.000 0.911 74 Q HN 0.331 nan 8.270 nan 0.000 0.417 75 I N 0.102 120.541 120.570 -0.217 0.000 2.406 75 I HA -0.233 3.938 4.170 0.002 0.000 0.249 75 I C 2.053 178.042 176.117 -0.212 0.000 1.122 75 I CA 0.720 61.862 61.300 -0.263 0.000 1.431 75 I CB -0.088 37.736 38.000 -0.293 0.000 1.087 75 I HN 0.163 nan 8.210 nan 0.000 0.424 76 L N 0.526 121.649 121.223 -0.167 0.000 2.141 76 L HA -0.121 4.221 4.340 0.002 0.000 0.209 76 L C 2.791 179.580 176.870 -0.135 0.000 1.094 76 L CA 0.987 55.730 54.840 -0.162 0.000 0.763 76 L CB -0.661 41.323 42.059 -0.126 0.000 0.908 76 L HN 0.212 nan 8.230 nan 0.000 0.437 77 A N -0.477 122.273 122.820 -0.117 0.000 2.019 77 A HA -0.160 4.162 4.320 0.002 0.000 0.219 77 A C 2.329 179.858 177.584 -0.092 0.000 1.164 77 A CA 1.476 53.456 52.037 -0.095 0.000 0.644 77 A CB -0.133 18.815 19.000 -0.087 0.000 0.805 77 A HN 0.215 nan 8.150 nan 0.000 0.449 78 K N -0.747 119.585 120.400 -0.112 0.000 2.370 78 K HA 0.210 4.531 4.320 0.002 0.000 0.194 78 K C 0.662 177.224 176.600 -0.064 0.000 1.070 78 K CA 0.078 56.310 56.287 -0.092 0.000 0.998 78 K CB -0.017 32.413 32.500 -0.117 0.000 0.911 78 K HN 0.729 nan 8.250 nan 0.000 0.533 79 I N 1.421 121.939 120.570 -0.086 0.000 2.779 79 I HA 0.197 4.368 4.170 0.002 0.000 0.285 79 I C -2.174 173.934 176.117 -0.015 0.000 1.134 79 I CA -1.642 59.637 61.300 -0.035 0.000 1.398 79 I CB 0.042 37.950 38.000 -0.152 0.000 1.404 79 I HN -0.152 nan 8.210 nan 0.000 0.587 80 P HA 0.248 nan 4.420 nan 0.000 0.281 80 P C -0.077 177.249 177.300 0.043 0.000 1.264 80 P CA -0.691 62.433 63.100 0.040 0.000 0.824 80 P CB 1.413 33.152 31.700 0.066 0.000 1.092 81 S N -1.677 114.040 115.700 0.029 0.000 2.603 81 S HA 0.008 4.479 4.470 0.002 0.000 0.220 81 S C 0.677 175.311 174.600 0.057 0.000 0.967 81 S CA -0.048 58.172 58.200 0.032 0.000 0.920 81 S CB -0.515 62.692 63.200 0.012 0.000 0.773 81 S HN 0.490 nan 8.310 nan 0.000 0.529 82 E N 2.384 122.625 120.200 0.068 0.000 2.415 82 E HA 0.069 4.421 4.350 0.002 0.000 0.262 82 E C -0.485 176.173 176.600 0.096 0.000 1.038 82 E CA -0.393 56.050 56.400 0.071 0.000 0.921 82 E CB 0.303 30.043 29.700 0.066 0.000 0.950 82 E HN 0.308 nan 8.360 nan 0.000 0.438 83 N N 3.005 121.756 118.700 0.085 0.000 2.357 83 N HA -0.002 4.740 4.740 0.002 0.000 0.257 83 N C -0.507 175.061 175.510 0.097 0.000 1.250 83 N CA 0.646 53.755 53.050 0.098 0.000 0.862 83 N CB 0.261 38.793 38.487 0.075 0.000 1.066 83 N HN 0.400 nan 8.380 nan 0.000 0.468 84 N N 0.618 119.392 118.700 0.122 0.000 3.322 84 N HA 0.306 5.047 4.740 0.002 0.000 0.233 84 N C -1.938 173.602 175.510 0.050 0.000 1.399 84 N CA -0.517 52.582 53.050 0.081 0.000 0.894 84 N CB 1.400 39.950 38.487 0.105 0.000 1.440 84 N HN 0.315 nan 8.380 nan 0.000 0.503 85 K N 1.018 121.383 120.400 -0.059 0.000 2.427 85 K HA 0.759 5.080 4.320 0.002 0.000 0.252 85 K C -1.505 174.942 176.600 -0.255 0.000 0.931 85 K CA -0.776 55.447 56.287 -0.108 0.000 0.793 85 K CB 2.560 35.003 32.500 -0.095 0.000 1.211 85 K HN 0.430 nan 8.250 nan 0.000 0.426 86 L N 0.181 121.197 121.223 -0.345 0.000 2.869 86 L HA 0.470 4.812 4.340 0.002 0.000 0.265 86 L C -1.773 175.020 176.870 -0.130 0.000 1.011 86 L CA -0.034 54.600 54.840 -0.343 0.000 0.913 86 L CB 2.666 44.441 42.059 -0.474 0.000 1.490 86 L HN 0.654 nan 8.230 nan 0.000 0.410 87 T N 1.390 115.862 114.554 -0.137 0.000 2.921 87 T HA 0.645 4.996 4.350 0.002 0.000 0.297 87 T C -1.609 172.984 174.700 -0.179 0.000 1.013 87 T CA -0.253 61.840 62.100 -0.012 0.000 0.990 87 T CB 1.004 69.951 68.868 0.131 0.000 1.023 87 T HN 0.331 nan 8.240 nan 0.000 0.447 88 Y N 1.295 121.707 120.300 0.186 0.000 2.487 88 Y HA 0.634 5.185 4.550 0.002 0.000 0.337 88 Y C 0.707 176.775 175.900 0.281 0.000 1.076 88 Y CA -0.812 57.414 58.100 0.210 0.000 1.115 88 Y CB 1.884 40.459 38.460 0.191 0.000 1.235 88 Y HN 0.665 nan 8.280 nan 0.000 0.468 89 S N 1.367 117.336 115.700 0.447 0.000 2.513 89 S HA 0.593 5.064 4.470 0.002 0.000 0.299 89 S C -1.450 173.434 174.600 0.472 0.000 1.087 89 S CA -0.671 57.756 58.200 0.379 0.000 1.012 89 S CB 1.728 65.063 63.200 0.225 0.000 1.044 89 S HN 0.869 nan 8.310 nan 0.000 0.485 90 H N 0.381 119.668 119.070 0.360 0.000 3.087 90 H HA 0.448 5.005 4.556 0.002 0.000 0.348 90 H C 0.722 176.234 175.328 0.307 0.000 1.092 90 H CA 0.180 56.415 56.048 0.311 0.000 1.285 90 H CB 1.107 31.088 29.762 0.365 0.000 1.875 90 H HN 1.240 nan 8.280 nan 0.000 0.512 91 G N 3.957 112.666 108.800 -0.152 0.000 2.596 91 G HA2 -0.428 3.534 3.960 0.002 0.000 0.295 91 G HA3 -0.428 3.534 3.960 0.002 0.000 0.295 91 G C 0.699 175.561 174.900 -0.063 0.000 1.240 91 G CA 0.743 45.776 45.100 -0.111 0.000 0.985 91 G HN 0.624 nan 8.290 nan 0.000 0.555 92 N N 0.480 119.051 118.700 -0.214 0.000 2.421 92 N HA 0.263 5.004 4.740 0.002 0.000 0.201 92 N C -0.470 174.567 175.510 -0.789 0.000 1.198 92 N CA 0.345 53.084 53.050 -0.518 0.000 0.838 92 N CB -0.190 37.934 38.487 -0.607 0.000 1.011 92 N HN 0.466 nan 8.380 nan 0.000 0.463 93 Y N -0.953 119.373 120.300 0.043 0.000 2.536 93 Y HA 0.507 5.058 4.550 0.002 0.000 0.347 93 Y C -0.214 175.667 175.900 -0.032 0.000 1.000 93 Y CA -0.994 57.086 58.100 -0.033 0.000 1.051 93 Y CB 1.500 39.878 38.460 -0.136 0.000 1.259 93 Y HN -0.269 nan 8.280 nan 0.000 0.468 94 L N 2.442 123.674 121.223 0.015 0.000 2.334 94 L HA 0.538 4.879 4.340 0.002 0.000 0.276 94 L C -1.387 175.270 176.870 -0.354 0.000 1.014 94 L CA -0.636 54.148 54.840 -0.092 0.000 0.815 94 L CB 1.411 43.407 42.059 -0.106 0.000 1.268 94 L HN 0.515 nan 8.230 nan 0.000 0.428 95 F N 1.559 121.472 119.950 -0.062 0.000 2.359 95 F HA 0.375 4.903 4.527 0.003 0.000 0.369 95 F C 0.334 176.142 175.800 0.014 0.000 1.084 95 F CA -0.592 57.449 58.000 0.067 0.000 1.096 95 F CB 0.479 39.612 39.000 0.222 0.000 1.335 95 F HN 0.365 nan 8.300 nan 0.000 0.457 96 H N 3.197 122.433 119.070 0.277 0.000 2.463 96 H HA 0.460 5.018 4.556 0.002 0.000 0.332 96 H C -0.955 174.485 175.328 0.187 0.000 1.127 96 H CA -0.669 55.444 56.048 0.109 0.000 1.238 96 H CB 2.110 31.652 29.762 -0.366 0.000 1.478 96 H HN 0.682 nan 8.280 nan 0.000 0.499 97 Y N -0.518 119.906 120.300 0.207 0.000 2.581 97 Y HA 0.578 5.129 4.550 0.002 0.000 0.337 97 Y C -1.787 174.288 175.900 0.292 0.000 1.108 97 Y CA -1.186 57.026 58.100 0.186 0.000 1.033 97 Y CB 1.096 39.677 38.460 0.201 0.000 1.318 97 Y HN 0.390 nan 8.280 nan 0.000 0.459 98 I N 3.445 124.263 120.570 0.413 0.000 2.378 98 I HA 0.462 4.633 4.170 0.002 0.000 0.291 98 I C -0.775 175.640 176.117 0.497 0.000 0.992 98 I CA -0.836 60.700 61.300 0.393 0.000 1.154 98 I CB 1.587 39.770 38.000 0.304 0.000 1.315 98 I HN 0.869 nan 8.210 nan 0.000 0.448 99 C N 5.793 125.345 119.300 0.421 0.000 2.411 99 C HA 0.786 5.247 4.460 0.002 0.000 0.330 99 C C -0.559 174.577 174.990 0.243 0.000 1.224 99 C CA -0.041 59.169 59.018 0.320 0.000 1.770 99 C CB 1.074 28.996 27.740 0.303 0.000 2.297 99 C HN 0.881 nan 8.230 nan 0.000 0.507 100 Q N 3.423 123.356 119.800 0.221 0.000 2.364 100 Q HA 0.261 4.602 4.340 0.002 0.000 0.251 100 Q C -0.667 175.426 176.000 0.155 0.000 0.927 100 Q CA 0.072 55.987 55.803 0.187 0.000 0.924 100 Q CB 0.866 29.731 28.738 0.212 0.000 1.419 100 Q HN 0.879 nan 8.270 nan 0.000 0.427 101 D N 4.795 125.258 120.400 0.105 0.000 2.692 101 D HA -0.270 4.372 4.640 0.002 0.000 0.233 101 D C -0.249 176.089 176.300 0.063 0.000 1.172 101 D CA 1.350 55.398 54.000 0.079 0.000 0.636 101 D CB -0.216 40.636 40.800 0.086 0.000 1.028 101 D HN 0.917 nan 8.370 nan 0.000 0.419 102 R N -2.478 118.052 120.500 0.050 0.000 3.840 102 R HA -0.214 4.127 4.340 0.002 0.000 0.464 102 R C 0.338 176.614 176.300 -0.040 0.000 0.986 102 R CA 1.104 57.210 56.100 0.010 0.000 1.305 102 R CB -1.048 29.254 30.300 0.003 0.000 1.950 102 R HN 0.305 nan 8.270 nan 0.000 0.526 103 I N 1.863 122.406 120.570 -0.044 0.000 2.353 103 I HA 0.245 4.417 4.170 0.002 0.000 0.293 103 I C 0.839 176.758 176.117 -0.330 0.000 0.992 103 I CA -0.723 60.435 61.300 -0.236 0.000 1.268 103 I CB 1.379 39.202 38.000 -0.296 0.000 1.387 103 I HN -0.246 nan 8.210 nan 0.000 0.478 104 V N 7.769 127.408 119.914 -0.458 0.000 2.370 104 V HA 0.274 4.396 4.120 0.002 0.000 0.279 104 V C -0.748 175.005 176.094 -0.568 0.000 1.029 104 V CA -0.594 61.518 62.300 -0.314 0.000 0.870 104 V CB 0.786 32.480 31.823 -0.214 0.000 0.984 104 V HN 0.419 nan 8.190 nan 0.000 0.451 105 Y N 5.577 125.879 120.300 0.002 0.000 2.417 105 Y HA 0.642 5.193 4.550 0.002 0.000 0.336 105 Y C -0.084 175.863 175.900 0.078 0.000 0.961 105 Y CA -0.411 57.673 58.100 -0.026 0.000 1.215 105 Y CB 1.371 39.804 38.460 -0.044 0.000 1.120 105 Y HN 0.522 nan 8.280 nan 0.000 0.499 106 L N 4.880 126.197 121.223 0.158 0.000 2.342 106 L HA 0.886 5.227 4.340 0.002 0.000 0.271 106 L C -0.755 176.244 176.870 0.215 0.000 1.008 106 L CA -0.603 54.373 54.840 0.227 0.000 0.818 106 L CB 1.212 43.404 42.059 0.221 0.000 1.296 106 L HN 0.900 nan 8.230 nan 0.000 0.427 107 C N 2.786 122.236 119.300 0.249 0.000 3.173 107 C HA 0.666 5.127 4.460 0.002 0.000 0.310 107 C C -0.752 174.363 174.990 0.208 0.000 1.306 107 C CA -1.014 58.134 59.018 0.217 0.000 1.426 107 C CB 0.903 28.765 27.740 0.204 0.000 1.800 107 C HN 0.742 nan 8.230 nan 0.000 0.470 108 I N 3.109 123.740 120.570 0.101 0.000 2.418 108 I HA 0.538 4.710 4.170 0.002 0.000 0.287 108 I C 0.455 176.540 176.117 -0.054 0.000 1.008 108 I CA 0.088 61.346 61.300 -0.071 0.000 1.104 108 I CB 2.235 40.133 38.000 -0.170 0.000 1.264 108 I HN 0.985 nan 8.210 nan 0.000 0.438 109 T N 0.664 115.226 114.554 0.013 0.000 2.932 109 T HA 0.398 4.749 4.350 0.002 0.000 0.289 109 T C -0.762 174.019 174.700 0.135 0.000 1.039 109 T CA -0.850 61.275 62.100 0.043 0.000 1.024 109 T CB 2.507 71.441 68.868 0.110 0.000 1.090 109 T HN 0.431 nan 8.240 nan 0.000 0.496 110 D N 0.598 121.073 120.400 0.125 0.000 2.303 110 D HA 0.195 4.836 4.640 0.002 0.000 0.236 110 D C 0.331 176.715 176.300 0.139 0.000 1.068 110 D CA -0.419 53.679 54.000 0.163 0.000 0.830 110 D CB 1.426 42.381 40.800 0.259 0.000 1.109 110 D HN 0.440 nan 8.370 nan 0.000 0.496 111 D N 2.825 123.216 120.400 -0.015 0.000 2.157 111 D HA -0.223 4.418 4.640 0.002 0.000 0.191 111 D C 0.993 177.313 176.300 0.033 0.000 1.004 111 D CA 1.182 55.184 54.000 0.003 0.000 0.854 111 D CB 0.046 40.806 40.800 -0.066 0.000 0.936 111 D HN 0.572 nan 8.370 nan 0.000 0.446 112 D N -0.425 119.975 120.400 -0.000 0.000 2.332 112 D HA -0.154 4.488 4.640 0.002 0.000 0.209 112 D C 0.704 176.824 176.300 -0.299 0.000 0.988 112 D CA 0.722 54.640 54.000 -0.136 0.000 0.912 112 D CB -0.198 40.480 40.800 -0.204 0.000 0.899 112 D HN 0.279 nan 8.370 nan 0.000 0.477 117 R N 0.752 121.214 120.500 -0.063 0.000 2.860 117 R HA 0.556 4.898 4.340 0.002 0.000 0.282 117 R C 1.365 177.631 176.300 -0.056 0.000 1.408 117 R CA 0.277 56.359 56.100 -0.031 0.000 1.636 117 R CB 0.290 30.604 30.300 0.023 0.000 1.187 117 R HN 0.781 nan 8.270 nan 0.000 0.611 118 A N 1.709 124.414 122.820 -0.193 0.000 1.927 118 A HA -0.220 4.101 4.320 0.002 0.000 0.220 118 A C 1.366 178.809 177.584 -0.234 0.000 1.185 118 A CA 1.518 53.350 52.037 -0.341 0.000 0.639 118 A CB -0.356 18.088 19.000 -0.927 0.000 0.820 118 A HN 0.571 nan 8.150 nan 0.000 0.451 119 F N 0.950 120.850 119.950 -0.084 0.000 2.259 119 F HA -0.131 4.397 4.527 0.002 0.000 0.298 119 F C 2.905 178.710 175.800 0.008 0.000 1.088 119 F CA 1.510 59.498 58.000 -0.019 0.000 1.358 119 F CB -0.245 38.735 39.000 -0.033 0.000 1.040 119 F HN 0.335 nan 8.300 nan 0.000 0.505 120 S N 0.168 115.965 115.700 0.162 0.000 2.355 120 S HA -0.251 4.221 4.470 0.002 0.000 0.222 120 S C 1.938 176.591 174.600 0.089 0.000 1.031 120 S CA 0.903 59.164 58.200 0.102 0.000 0.993 120 S CB -1.435 61.810 63.200 0.075 0.000 0.859 120 S HN 0.356 nan 8.310 nan 0.000 0.453 121 F N 2.932 122.850 119.950 -0.053 0.000 2.063 121 F HA -0.120 4.408 4.527 0.002 0.000 0.298 121 F C 1.966 177.737 175.800 -0.049 0.000 1.109 121 F CA 1.447 59.407 58.000 -0.068 0.000 1.212 121 F CB -0.606 38.322 39.000 -0.121 0.000 0.973 121 F HN 0.120 nan 8.300 nan 0.000 0.480 122 L N 0.138 121.284 121.223 -0.127 0.000 2.083 122 L HA -0.254 4.087 4.340 0.002 0.000 0.209 122 L C 2.379 179.113 176.870 -0.226 0.000 1.083 122 L CA 1.198 55.902 54.840 -0.226 0.000 0.752 122 L CB -0.908 41.087 42.059 -0.108 0.000 0.899 122 L HN 0.230 nan 8.230 nan 0.000 0.433 123 N N -0.052 118.581 118.700 -0.112 0.000 2.069 123 N HA -0.191 4.550 4.740 0.002 0.000 0.191 123 N C 1.698 177.119 175.510 -0.149 0.000 1.031 123 N CA 1.347 54.330 53.050 -0.112 0.000 0.852 123 N CB -0.202 38.270 38.487 -0.026 0.000 1.018 123 N HN 0.382 nan 8.380 nan 0.000 0.423 124 E N 0.977 121.094 120.200 -0.138 0.000 2.049 124 E HA -0.125 4.227 4.350 0.002 0.000 0.198 124 E C 2.250 178.767 176.600 -0.138 0.000 1.007 124 E CA 0.741 57.069 56.400 -0.120 0.000 0.809 124 E CB -0.687 28.950 29.700 -0.105 0.000 0.749 124 E HN 0.129 nan 8.360 nan 0.000 0.450 125 V N 1.893 121.656 119.914 -0.251 0.000 2.332 125 V HA -0.279 3.843 4.120 0.002 0.000 0.248 125 V C 2.590 178.664 176.094 -0.034 0.000 1.055 125 V CA 2.069 64.313 62.300 -0.093 0.000 1.038 125 V CB -0.520 31.154 31.823 -0.249 0.000 0.651 125 V HN 0.268 nan 8.190 nan 0.000 0.450 126 K N 0.133 120.285 120.400 -0.414 0.000 2.032 126 K HA -0.282 4.040 4.320 0.002 0.000 0.209 126 K C 2.296 178.778 176.600 -0.197 0.000 1.048 126 K CA 2.107 57.944 56.287 -0.750 0.000 0.927 126 K CB -0.179 31.824 32.500 -0.828 0.000 0.712 126 K HN 0.353 nan 8.250 nan 0.000 0.441 127 K N 0.212 120.547 120.400 -0.108 0.000 2.002 127 K HA -0.118 4.203 4.320 0.002 0.000 0.209 127 K C 2.247 178.875 176.600 0.046 0.000 1.048 127 K CA 1.410 57.681 56.287 -0.026 0.000 0.930 127 K CB 0.034 32.515 32.500 -0.031 0.000 0.714 127 K HN 0.099 nan 8.250 nan 0.000 0.438 128 R N -0.465 120.100 120.500 0.108 0.000 2.091 128 R HA -0.168 4.173 4.340 0.002 0.000 0.238 128 R C 2.313 178.784 176.300 0.286 0.000 1.136 128 R CA 1.500 57.722 56.100 0.203 0.000 0.959 128 R CB -0.584 29.880 30.300 0.272 0.000 0.856 128 R HN 0.277 nan 8.270 nan 0.000 0.437 129 F N 1.944 121.999 119.950 0.174 0.000 2.163 129 F HA -0.135 4.393 4.527 0.002 0.000 0.297 129 F C 2.504 178.361 175.800 0.094 0.000 1.094 129 F CA 1.370 59.390 58.000 0.032 0.000 1.290 129 F CB 0.035 38.932 39.000 -0.172 0.000 1.017 129 F HN -0.032 nan 8.300 nan 0.000 0.483 130 Q N -1.097 118.846 119.800 0.238 0.000 2.079 130 Q HA -0.191 4.150 4.340 0.002 0.000 0.200 130 Q C 2.273 178.278 176.000 0.008 0.000 0.974 130 Q CA 1.965 57.853 55.803 0.142 0.000 0.840 130 Q CB -0.483 28.331 28.738 0.128 0.000 0.898 130 Q HN 0.346 nan 8.270 nan 0.000 0.430 131 T N -0.554 113.988 114.554 -0.020 0.000 2.777 131 T HA -0.122 4.229 4.350 0.002 0.000 0.266 131 T C 1.762 176.359 174.700 -0.172 0.000 1.040 131 T CA 1.721 63.781 62.100 -0.068 0.000 1.141 131 T CB -0.137 68.704 68.868 -0.045 0.000 0.868 131 T HN 0.284 nan 8.240 nan 0.000 0.444 132 T N -0.152 114.216 114.554 -0.309 0.000 2.942 132 T HA 0.057 4.408 4.350 0.002 0.000 0.265 132 T C 0.913 175.153 174.700 -0.767 0.000 1.062 132 T CA 0.997 62.719 62.100 -0.630 0.000 1.139 132 T CB -0.141 68.198 68.868 -0.882 0.000 0.883 132 T HN 0.522 nan 8.240 nan 0.000 0.468 133 Y N -0.084 120.043 120.300 -0.289 0.000 2.452 133 Y HA 0.423 4.974 4.550 0.002 0.000 0.262 133 Y C 1.938 177.743 175.900 -0.158 0.000 1.089 133 Y CA -0.488 57.431 58.100 -0.302 0.000 1.262 133 Y CB -0.330 37.763 38.460 -0.612 0.000 1.236 133 Y HN 0.274 nan 8.280 nan 0.000 0.512 134 G N 1.452 110.262 108.800 0.017 0.000 2.684 134 G HA2 -0.461 3.500 3.960 0.002 0.000 0.332 134 G HA3 -0.461 3.500 3.960 0.002 0.000 0.332 134 G C 1.564 176.503 174.900 0.066 0.000 1.306 134 G CA 1.760 46.885 45.100 0.042 0.000 1.002 134 G HN 0.651 nan 8.290 nan 0.000 0.545 135 S N 0.116 115.843 115.700 0.046 0.000 2.561 135 S HA 0.070 4.541 4.470 0.002 0.000 0.225 135 S C 2.075 176.697 174.600 0.037 0.000 0.977 135 S CA 1.276 59.501 58.200 0.043 0.000 0.926 135 S CB 0.017 63.235 63.200 0.029 0.000 0.769 135 S HN 0.769 nan 8.310 nan 0.000 0.533 136 R N 1.324 121.847 120.500 0.039 0.000 2.170 136 R HA -0.040 4.301 4.340 0.002 0.000 0.242 136 R C 2.313 178.616 176.300 0.005 0.000 1.145 136 R CA 1.345 57.458 56.100 0.021 0.000 0.984 136 R CB -0.835 29.488 30.300 0.038 0.000 0.869 136 R HN 0.581 nan 8.270 nan 0.000 0.455 137 A N 0.092 122.939 122.820 0.046 0.000 1.972 137 A HA -0.177 4.145 4.320 0.002 0.000 0.219 137 A C 1.814 179.415 177.584 0.028 0.000 1.169 137 A CA 1.221 53.311 52.037 0.088 0.000 0.635 137 A CB -0.258 18.870 19.000 0.213 0.000 0.810 137 A HN 0.327 nan 8.150 nan 0.000 0.446 138 Q N -0.654 119.160 119.800 0.023 0.000 2.245 138 Q HA -0.075 4.266 4.340 0.002 0.000 0.201 138 Q C 2.031 178.027 176.000 -0.008 0.000 0.955 138 Q CA 1.901 57.707 55.803 0.006 0.000 0.870 138 Q CB -0.492 28.253 28.738 0.013 0.000 0.945 138 Q HN 0.885 nan 8.270 nan 0.000 0.461 139 T N -3.037 111.512 114.554 -0.007 0.000 2.999 139 T HA 0.408 4.760 4.350 0.002 0.000 0.247 139 T C 0.963 175.651 174.700 -0.021 0.000 1.012 139 T CA 0.323 62.416 62.100 -0.011 0.000 1.048 139 T CB -0.064 68.801 68.868 -0.004 0.000 1.020 139 T HN 0.158 nan 8.240 nan 0.000 0.478 140 A N 2.421 125.223 122.820 -0.030 0.000 2.603 140 A HA 0.372 4.693 4.320 0.002 0.000 0.235 140 A C 0.571 178.130 177.584 -0.042 0.000 1.035 140 A CA -0.105 51.907 52.037 -0.043 0.000 0.755 140 A CB -0.614 18.342 19.000 -0.073 0.000 0.954 140 A HN 0.662 nan 8.150 nan 0.000 0.511 141 L N 3.527 124.734 121.223 -0.027 0.000 2.499 141 L HA 0.102 4.443 4.340 0.002 0.000 0.281 141 L C -1.562 175.289 176.870 -0.031 0.000 1.234 141 L CA -1.171 53.660 54.840 -0.014 0.000 0.839 141 L CB 0.057 42.124 42.059 0.013 0.000 1.104 141 L HN 0.517 nan 8.230 nan 0.000 0.500 142 P HA -0.086 nan 4.420 nan 0.000 0.264 142 P C -0.627 176.700 177.300 0.044 0.000 1.183 142 P CA 0.371 63.416 63.100 -0.091 0.000 0.763 142 P CB 0.117 31.817 31.700 0.000 0.000 0.807 143 Y N -0.082 120.209 120.300 -0.016 0.000 4.798 143 Y HA -0.308 4.243 4.550 0.002 0.000 0.237 143 Y C 1.879 177.774 175.900 -0.009 0.000 1.017 143 Y CA 0.752 58.850 58.100 -0.003 0.000 2.010 143 Y CB -2.813 35.654 38.460 0.010 0.000 1.582 143 Y HN 0.474 nan 8.280 nan 0.000 0.621 144 A N -0.423 122.416 122.820 0.030 0.000 2.076 144 A HA -0.128 4.194 4.320 0.002 0.000 0.220 144 A C 1.783 179.341 177.584 -0.043 0.000 1.160 144 A CA 2.073 54.109 52.037 -0.002 0.000 0.653 144 A CB -0.322 18.652 19.000 -0.044 0.000 0.801 144 A HN 0.404 nan 8.150 nan 0.000 0.455 145 M N -0.769 118.788 119.600 -0.071 0.000 2.404 145 M HA 0.231 4.712 4.480 0.002 0.000 0.271 145 M C 1.161 177.544 176.300 0.138 0.000 1.128 145 M CA 0.013 55.252 55.300 -0.102 0.000 0.982 145 M CB -0.186 32.175 32.600 -0.399 0.000 1.445 145 M HN 0.381 nan 8.290 nan 0.000 0.495 146 N N 0.185 118.977 118.700 0.153 0.000 2.106 146 N HA -0.085 4.656 4.740 0.002 0.000 0.188 146 N C 1.462 177.081 175.510 0.183 0.000 1.029 146 N CA 1.703 54.877 53.050 0.207 0.000 0.848 146 N CB 0.135 38.774 38.487 0.253 0.000 1.007 146 N HN 0.227 nan 8.380 nan 0.000 0.423 147 S N 0.287 116.070 115.700 0.140 0.000 2.368 147 S HA -0.103 4.368 4.470 0.002 0.000 0.225 147 S C 1.702 176.376 174.600 0.124 0.000 1.030 147 S CA 1.130 59.395 58.200 0.109 0.000 0.999 147 S CB -0.288 62.961 63.200 0.082 0.000 0.844 147 S HN 0.448 nan 8.310 nan 0.000 0.459 148 E N -0.111 120.192 120.200 0.171 0.000 2.021 148 E HA 0.007 4.359 4.350 0.002 0.000 0.189 148 E C 1.731 178.462 176.600 0.218 0.000 0.980 148 E CA 0.797 57.310 56.400 0.188 0.000 0.803 148 E CB -0.192 29.658 29.700 0.250 0.000 0.766 148 E HN 0.460 nan 8.360 nan 0.000 0.449 149 F N 1.008 121.071 119.950 0.188 0.000 2.456 149 F HA -0.101 4.428 4.527 0.002 0.000 0.298 149 F C 2.542 178.429 175.800 0.144 0.000 1.104 149 F CA 0.825 58.959 58.000 0.224 0.000 1.435 149 F CB 0.133 39.365 39.000 0.386 0.000 1.078 149 F HN -0.071 nan 8.300 nan 0.000 0.546 150 S N -0.563 115.243 115.700 0.178 0.000 2.383 150 S HA -0.224 4.247 4.470 0.002 0.000 0.229 150 S C 2.399 176.944 174.600 -0.091 0.000 1.030 150 S CA 1.870 60.119 58.200 0.082 0.000 1.002 150 S CB -0.735 62.549 63.200 0.140 0.000 0.829 150 S HN 0.556 nan 8.310 nan 0.000 0.467 151 S N 0.506 116.154 115.700 -0.086 0.000 2.406 151 S HA -0.016 4.455 4.470 0.002 0.000 0.228 151 S C 1.816 176.290 174.600 -0.209 0.000 1.020 151 S CA 1.113 59.230 58.200 -0.138 0.000 0.965 151 S CB -0.738 62.423 63.200 -0.065 0.000 0.798 151 S HN 0.371 nan 8.310 nan 0.000 0.488 152 V N 2.079 121.806 119.914 -0.312 0.000 2.407 152 V HA -0.113 4.008 4.120 0.002 0.000 0.248 152 V C 2.557 178.416 176.094 -0.392 0.000 1.055 152 V CA 1.727 63.766 62.300 -0.435 0.000 1.049 152 V CB -0.930 30.402 31.823 -0.817 0.000 0.662 152 V HN 0.450 nan 8.190 nan 0.000 0.455 153 L N 0.191 121.170 121.223 -0.407 0.000 2.046 153 L HA -0.153 4.188 4.340 0.002 0.000 0.208 153 L C 2.729 179.614 176.870 0.024 0.000 1.077 153 L CA 1.688 56.463 54.840 -0.109 0.000 0.747 153 L CB -0.754 41.297 42.059 -0.014 0.000 0.896 153 L HN 0.345 nan 8.230 nan 0.000 0.432 154 A N -0.219 122.422 122.820 -0.298 0.000 1.930 154 A HA -0.142 4.180 4.320 0.002 0.000 0.217 154 A C 2.516 180.114 177.584 0.023 0.000 1.175 154 A CA 1.602 53.487 52.037 -0.253 0.000 0.627 154 A CB -0.710 17.956 19.000 -0.558 0.000 0.815 154 A HN 0.399 nan 8.150 nan 0.000 0.443 155 A N -1.040 121.756 122.820 -0.039 0.000 1.902 155 A HA -0.202 4.119 4.320 0.002 0.000 0.217 155 A C 2.108 179.721 177.584 0.047 0.000 1.181 155 A CA 2.041 54.072 52.037 -0.009 0.000 0.623 155 A CB -0.460 18.508 19.000 -0.052 0.000 0.818 155 A HN 0.491 nan 8.150 nan 0.000 0.443 156 Q N -0.905 118.947 119.800 0.088 0.000 2.436 156 Q HA 0.118 4.459 4.340 0.002 0.000 0.209 156 Q C 0.746 176.912 176.000 0.277 0.000 0.965 156 Q CA 0.375 56.271 55.803 0.155 0.000 0.910 156 Q CB -0.472 28.327 28.738 0.102 0.000 0.980 156 Q HN 0.592 nan 8.270 nan 0.000 0.491 157 L N 0.989 122.358 121.223 0.243 0.000 2.423 157 L HA 0.393 4.734 4.340 0.002 0.000 0.249 157 L C -0.472 176.411 176.870 0.021 0.000 1.276 157 L CA 0.213 55.072 54.840 0.033 0.000 1.199 157 L CB -0.627 41.357 42.059 -0.125 0.000 1.407 157 L HN 0.060 nan 8.230 nan 0.000 0.410 158 K N 0.000 120.415 120.400 0.025 0.000 2.780 158 K HA 0.000 4.321 4.320 0.002 0.000 0.191 158 K CA 0.000 56.293 56.287 0.010 0.000 0.838 158 K CB 0.000 32.511 32.500 0.019 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543