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 1nez_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPQAPELRIF PKKMDAELGQ KVDLVcEVLG SVSQGCSWLF QNSSSKLPQP DATA SEQUENCE TFVVYMASSH NKITWDEKLN SSKLFSAMRD TNNKYVLTLN KFSKENEGYY DATA SEQUENCE FcSVISNSVM YFSSVVPVLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.631 176.600 0.052 0.000 0.988 1 K CA 0.000 56.312 56.287 0.042 0.000 0.838 1 K CB 0.000 32.523 32.500 0.038 0.000 1.064 2 P HA -0.252 nan 4.420 nan 0.000 0.222 2 P C 0.171 177.490 177.300 0.032 0.000 1.159 2 P CA 1.236 64.358 63.100 0.037 0.000 0.920 2 P CB 0.313 32.025 31.700 0.021 0.000 0.793 3 Q N 0.084 119.889 119.800 0.008 0.000 2.320 3 Q HA 0.275 4.615 4.340 0.000 0.000 0.262 3 Q C -0.602 175.357 176.000 -0.067 0.000 1.225 3 Q CA -0.501 55.289 55.803 -0.022 0.000 0.916 3 Q CB -0.219 28.502 28.738 -0.027 0.000 1.417 3 Q HN 0.142 nan 8.270 nan 0.000 0.462 4 A N 6.486 129.246 122.820 -0.101 0.000 2.310 4 A HA 0.619 4.939 4.320 0.000 0.000 0.299 4 A C -2.205 175.145 177.584 -0.391 0.000 1.147 4 A CA -1.385 50.461 52.037 -0.318 0.000 0.818 4 A CB 0.468 19.367 19.000 -0.169 0.000 1.096 4 A HN 0.627 nan 8.150 nan 0.000 0.495 5 P HA 0.215 nan 4.420 nan 0.000 0.272 5 P C -0.760 176.366 177.300 -0.289 0.000 1.240 5 P CA -0.114 62.769 63.100 -0.362 0.000 0.791 5 P CB 0.853 32.332 31.700 -0.368 0.000 0.978 6 E N 0.802 120.916 120.200 -0.144 0.000 2.176 6 E HA 0.427 4.777 4.350 0.000 0.000 0.267 6 E C -1.326 175.248 176.600 -0.042 0.000 0.893 6 E CA -0.777 55.577 56.400 -0.076 0.000 0.761 6 E CB 0.634 30.311 29.700 -0.038 0.000 1.133 6 E HN 0.156 nan 8.360 nan 0.000 0.409 7 L N 4.373 125.581 121.223 -0.026 0.000 2.289 7 L HA 0.505 4.845 4.340 0.000 0.000 0.285 7 L C -0.182 176.672 176.870 -0.027 0.000 1.049 7 L CA -0.095 54.733 54.840 -0.019 0.000 0.804 7 L CB 1.319 43.369 42.059 -0.015 0.000 1.195 7 L HN 0.532 nan 8.230 nan 0.000 0.428 8 R N 3.846 124.326 120.500 -0.034 0.000 2.476 8 R HA 0.628 4.968 4.340 0.000 0.000 0.305 8 R C -1.097 175.054 176.300 -0.247 0.000 0.965 8 R CA -0.629 55.378 56.100 -0.156 0.000 0.867 8 R CB 2.445 32.704 30.300 -0.068 0.000 1.176 8 R HN 0.538 nan 8.270 nan 0.000 0.447 9 I N 3.102 123.439 120.570 -0.389 0.000 2.562 9 I HA 0.562 4.732 4.170 0.000 0.000 0.301 9 I C -1.424 174.391 176.117 -0.502 0.000 1.003 9 I CA -0.796 60.375 61.300 -0.215 0.000 1.127 9 I CB 1.083 39.102 38.000 0.032 0.000 1.304 9 I HN 0.463 nan 8.210 nan 0.000 0.446 10 F N 5.936 125.989 119.950 0.173 0.000 2.569 10 F HA 0.579 5.106 4.527 0.000 0.000 0.312 10 F C -2.442 173.428 175.800 0.117 0.000 1.109 10 F CA -2.028 56.047 58.000 0.124 0.000 0.919 10 F CB 1.369 40.424 39.000 0.091 0.000 1.211 10 F HN 0.233 nan 8.300 nan 0.000 0.446 11 P HA 0.289 nan 4.420 nan 0.000 0.277 11 P C 0.125 177.513 177.300 0.146 0.000 1.271 11 P CA -0.526 62.706 63.100 0.221 0.000 0.795 11 P CB 1.040 32.819 31.700 0.131 0.000 1.101 12 K N -0.274 120.192 120.400 0.110 0.000 2.366 12 K HA 0.008 4.328 4.320 0.000 0.000 0.198 12 K C 0.764 177.422 176.600 0.096 0.000 1.044 12 K CA 0.991 57.323 56.287 0.076 0.000 0.973 12 K CB 0.127 32.660 32.500 0.055 0.000 0.767 12 K HN 0.302 nan 8.250 nan 0.000 0.475 13 K N 0.264 120.717 120.400 0.088 0.000 2.575 13 K HA 0.346 4.666 4.320 0.000 0.000 0.279 13 K C -2.030 174.593 176.600 0.038 0.000 0.969 13 K CA -0.760 55.571 56.287 0.074 0.000 0.868 13 K CB 1.617 34.154 32.500 0.063 0.000 1.457 13 K HN -0.135 nan 8.250 nan 0.000 0.426 14 M N 2.538 122.142 119.600 0.006 0.000 2.284 14 M HA 0.357 4.837 4.480 0.000 0.000 0.281 14 M C -2.275 173.953 176.300 -0.119 0.000 1.083 14 M CA -0.271 54.991 55.300 -0.063 0.000 0.965 14 M CB 1.986 34.527 32.600 -0.099 0.000 1.717 14 M HN 0.483 nan 8.290 nan 0.000 0.479 15 D N 4.262 124.584 120.400 -0.129 0.000 2.454 15 D HA 0.657 5.297 4.640 0.000 0.000 0.225 15 D C -0.974 175.179 176.300 -0.246 0.000 1.081 15 D CA 0.168 54.080 54.000 -0.146 0.000 0.864 15 D CB 1.334 42.094 40.800 -0.067 0.000 1.040 15 D HN 0.743 nan 8.370 nan 0.000 0.517 16 A N 2.857 125.377 122.820 -0.500 0.000 2.324 16 A HA 0.514 4.834 4.320 0.000 0.000 0.330 16 A C 0.241 177.607 177.584 -0.364 0.000 1.165 16 A CA -0.796 50.838 52.037 -0.672 0.000 0.813 16 A CB 0.880 19.045 19.000 -1.391 0.000 1.197 16 A HN 0.454 nan 8.150 nan 0.000 0.484 17 E N 2.843 123.001 120.200 -0.069 0.000 2.277 17 E HA 0.502 4.852 4.350 0.000 0.000 0.274 17 E C -0.774 176.028 176.600 0.336 0.000 1.022 17 E CA -0.761 55.717 56.400 0.130 0.000 0.853 17 E CB 0.781 30.515 29.700 0.057 0.000 1.086 17 E HN 0.554 nan 8.360 nan 0.000 0.397 18 L N 1.856 123.273 121.223 0.324 0.000 2.543 18 L HA 0.062 4.402 4.340 0.000 0.000 0.285 18 L C 1.472 178.419 176.870 0.129 0.000 1.236 18 L CA 1.129 56.095 54.840 0.209 0.000 0.871 18 L CB -0.401 41.680 42.059 0.036 0.000 1.121 18 L HN 1.138 nan 8.230 nan 0.000 0.501 19 G N 1.388 110.237 108.800 0.082 0.000 2.383 19 G HA2 -0.282 3.678 3.960 0.000 0.000 0.229 19 G HA3 -0.282 3.678 3.960 0.000 0.000 0.229 19 G C 0.281 175.210 174.900 0.049 0.000 1.089 19 G CA 0.282 45.403 45.100 0.035 0.000 0.640 19 G HN 0.821 nan 8.290 nan 0.000 0.510 20 Q N 1.443 121.295 119.800 0.087 0.000 2.432 20 Q HA 0.505 4.845 4.340 0.000 0.000 0.264 20 Q C 0.353 176.368 176.000 0.024 0.000 1.035 20 Q CA 0.287 56.112 55.803 0.036 0.000 0.908 20 Q CB 0.756 29.496 28.738 0.004 0.000 1.280 20 Q HN 0.524 nan 8.270 nan 0.000 0.455 21 K N 1.318 121.708 120.400 -0.016 0.000 2.218 21 K HA 0.398 4.718 4.320 0.000 0.000 0.276 21 K C -1.413 175.154 176.600 -0.055 0.000 1.022 21 K CA -0.626 55.639 56.287 -0.037 0.000 0.946 21 K CB 1.389 33.865 32.500 -0.040 0.000 1.000 21 K HN 0.542 nan 8.250 nan 0.000 0.468 22 V N 3.951 123.820 119.914 -0.075 0.000 2.610 22 V HA 0.305 4.425 4.120 0.000 0.000 0.298 22 V C -1.841 174.178 176.094 -0.124 0.000 1.067 22 V CA -0.720 61.517 62.300 -0.104 0.000 0.894 22 V CB 1.765 33.505 31.823 -0.138 0.000 1.015 22 V HN 0.888 nan 8.190 nan 0.000 0.432 23 D N 6.773 127.115 120.400 -0.096 0.000 2.198 23 D HA 0.513 5.153 4.640 0.000 0.000 0.245 23 D C -0.544 175.705 176.300 -0.085 0.000 1.079 23 D CA 0.011 53.953 54.000 -0.096 0.000 0.854 23 D CB 2.408 43.180 40.800 -0.046 0.000 1.148 23 D HN 0.534 nan 8.370 nan 0.000 0.456 24 L N 1.805 122.935 121.223 -0.156 0.000 2.333 24 L HA 0.436 4.776 4.340 0.000 0.000 0.280 24 L C -0.351 176.618 176.870 0.166 0.000 1.004 24 L CA -1.010 53.803 54.840 -0.045 0.000 0.820 24 L CB 2.025 43.915 42.059 -0.283 0.000 1.247 24 L HN -0.029 nan 8.230 nan 0.000 0.416 25 V N 1.929 122.076 119.914 0.388 0.000 2.459 25 V HA 0.311 4.431 4.120 0.000 0.000 0.295 25 V C -0.382 176.068 176.094 0.592 0.000 1.029 25 V CA -0.605 61.986 62.300 0.484 0.000 0.874 25 V CB 1.939 33.968 31.823 0.344 0.000 0.985 25 V HN 0.903 nan 8.190 nan 0.000 0.438 26 c N 5.366 124.289 118.600 0.538 0.000 2.293 26 c HA 0.565 5.135 4.570 0.000 0.000 0.323 26 c C -0.062 174.190 174.090 0.269 0.000 1.240 26 c CA -0.492 55.977 56.329 0.232 0.000 1.497 26 c CB -0.196 42.181 42.510 -0.221 0.000 2.171 26 c HN 1.034 nan 8.230 nan 0.000 0.465 27 E N 4.730 125.083 120.200 0.254 0.000 2.134 27 E HA 0.538 4.888 4.350 0.000 0.000 0.278 27 E C -1.152 175.535 176.600 0.145 0.000 0.959 27 E CA -0.359 56.176 56.400 0.225 0.000 0.783 27 E CB 1.333 31.213 29.700 0.301 0.000 1.095 27 E HN 0.651 nan 8.360 nan 0.000 0.399 28 V N 6.612 126.610 119.914 0.140 0.000 2.350 28 V HA 0.276 4.396 4.120 0.000 0.000 0.276 28 V C 0.221 176.345 176.094 0.049 0.000 1.028 28 V CA -0.632 61.715 62.300 0.079 0.000 0.860 28 V CB 0.746 32.631 31.823 0.103 0.000 0.990 28 V HN 0.647 nan 8.190 nan 0.000 0.453 29 L N 4.549 125.782 121.223 0.016 0.000 2.379 29 L HA 0.904 5.244 4.340 0.000 0.000 0.269 29 L C 0.953 177.807 176.870 -0.027 0.000 1.084 29 L CA 0.128 54.970 54.840 0.004 0.000 0.802 29 L CB 1.118 43.179 42.059 0.005 0.000 1.175 29 L HN 0.919 nan 8.230 nan 0.000 0.448 30 G N 1.547 110.334 108.800 -0.021 0.000 2.685 30 G HA2 -0.145 3.815 3.960 0.000 0.000 0.387 30 G HA3 -0.145 3.815 3.960 0.000 0.000 0.387 30 G C -0.141 174.743 174.900 -0.026 0.000 1.324 30 G CA -0.203 44.876 45.100 -0.035 0.000 0.878 30 G HN 0.923 nan 8.290 nan 0.000 0.527 31 S N -1.832 113.850 115.700 -0.031 0.000 2.977 31 S HA 0.404 4.874 4.470 0.000 0.000 0.250 31 S C 1.068 175.651 174.600 -0.028 0.000 1.005 31 S CA 1.017 59.205 58.200 -0.020 0.000 1.081 31 S CB 0.438 63.631 63.200 -0.012 0.000 1.018 31 S HN 2.165 nan 8.310 nan 0.000 0.539 32 V N -0.413 119.471 119.914 -0.050 0.000 3.444 32 V HA 0.508 4.628 4.120 0.000 0.000 0.308 32 V C 0.300 176.359 176.094 -0.057 0.000 1.371 32 V CA 0.263 62.531 62.300 -0.054 0.000 1.141 32 V CB -1.049 30.729 31.823 -0.074 0.000 1.037 32 V HN 0.621 nan 8.190 nan 0.000 0.433 33 S N -0.415 115.254 115.700 -0.051 0.000 2.569 33 S HA 0.770 5.240 4.470 0.000 0.000 0.280 33 S C -1.030 173.565 174.600 -0.008 0.000 1.111 33 S CA -0.694 57.482 58.200 -0.039 0.000 0.887 33 S CB 2.325 65.481 63.200 -0.074 0.000 1.095 33 S HN 0.410 nan 8.310 nan 0.000 0.476 34 Q N 0.418 120.224 119.800 0.011 0.000 2.304 34 Q HA 0.645 4.985 4.340 0.000 0.000 0.270 34 Q C 0.031 176.064 176.000 0.054 0.000 1.035 34 Q CA -0.215 55.610 55.803 0.036 0.000 0.781 34 Q CB 1.928 30.690 28.738 0.040 0.000 1.261 34 Q HN 1.501 nan 8.270 nan 0.000 0.444 35 G N 0.582 109.381 108.800 -0.002 0.000 2.757 35 G HA2 -0.153 3.807 3.960 0.000 0.000 0.638 35 G HA3 -0.153 3.807 3.960 0.000 0.000 0.638 35 G C -1.066 173.562 174.900 -0.454 0.000 1.344 35 G CA -0.435 44.539 45.100 -0.211 0.000 0.855 35 G HN 0.961 nan 8.290 nan 0.000 0.537 36 C N 0.112 118.949 119.300 -0.772 0.000 3.006 36 C HA 0.795 5.255 4.460 0.000 0.000 0.359 36 C C 0.030 174.767 174.990 -0.423 0.000 1.103 36 C CA 0.346 58.931 59.018 -0.722 0.000 1.286 36 C CB 0.978 27.861 27.740 -1.429 0.000 1.694 36 C HN 1.472 nan 8.230 nan 0.000 0.511 37 S N 3.194 118.782 115.700 -0.186 0.000 2.501 37 S HA 0.685 5.155 4.470 0.000 0.000 0.301 37 S C -1.368 173.115 174.600 -0.196 0.000 1.096 37 S CA -0.272 57.938 58.200 0.016 0.000 1.063 37 S CB 0.920 64.313 63.200 0.321 0.000 1.042 37 S HN 0.729 nan 8.310 nan 0.000 0.494 38 W N 2.854 124.060 121.300 -0.157 0.000 2.391 38 W HA 0.613 5.273 4.660 0.000 0.000 0.311 38 W C -0.534 175.858 176.519 -0.212 0.000 1.087 38 W CA -0.512 56.736 57.345 -0.162 0.000 1.209 38 W CB 0.703 30.042 29.460 -0.202 0.000 1.273 38 W HN 0.312 nan 8.180 nan 0.000 0.482 39 L N 3.635 124.838 121.223 -0.033 0.000 2.319 39 L HA 0.658 4.998 4.340 0.000 0.000 0.267 39 L C -1.005 175.684 176.870 -0.302 0.000 1.011 39 L CA -1.276 53.399 54.840 -0.275 0.000 0.818 39 L CB 1.683 43.377 42.059 -0.608 0.000 1.316 39 L HN 0.212 nan 8.230 nan 0.000 0.432 40 F N 1.515 121.226 119.950 -0.398 0.000 2.569 40 F HA 0.420 4.947 4.527 0.000 0.000 0.312 40 F C -0.739 174.961 175.800 -0.167 0.000 1.109 40 F CA -0.579 57.186 58.000 -0.393 0.000 0.919 40 F CB 1.989 40.742 39.000 -0.411 0.000 1.211 40 F HN 0.402 nan 8.300 nan 0.000 0.446 41 Q N 4.475 123.843 119.800 -0.720 0.000 2.363 41 Q HA 0.393 4.733 4.340 0.000 0.000 0.265 41 Q C -1.278 174.253 176.000 -0.781 0.000 1.032 41 Q CA -0.713 54.801 55.803 -0.481 0.000 0.746 41 Q CB 0.676 29.423 28.738 0.016 0.000 1.237 41 Q HN 0.689 nan 8.270 nan 0.000 0.475 42 N N 1.042 119.231 118.700 -0.853 0.000 2.411 42 N HA -0.074 4.666 4.740 0.000 0.000 0.261 42 N C 0.838 176.301 175.510 -0.079 0.000 1.248 42 N CA 0.584 53.324 53.050 -0.516 0.000 0.885 42 N CB 1.019 39.379 38.487 -0.213 0.000 1.062 42 N HN 0.695 nan 8.380 nan 0.000 0.471 43 S N 0.306 116.036 115.700 0.051 0.000 2.423 43 S HA -0.155 4.315 4.470 0.000 0.000 0.231 43 S C 1.576 176.251 174.600 0.126 0.000 1.014 43 S CA 0.722 59.050 58.200 0.214 0.000 0.965 43 S CB -0.176 63.096 63.200 0.120 0.000 0.785 43 S HN 0.480 nan 8.310 nan 0.000 0.495 44 S N 1.331 117.075 115.700 0.074 0.000 3.009 44 S HA 0.273 4.743 4.470 0.000 0.000 0.243 44 S C -0.303 174.316 174.600 0.031 0.000 1.012 44 S CA -0.486 57.747 58.200 0.055 0.000 1.113 44 S CB -0.899 62.336 63.200 0.059 0.000 0.827 44 S HN 0.439 nan 8.310 nan 0.000 0.495 45 S N 1.368 117.085 115.700 0.028 0.000 2.775 45 S HA 0.334 4.804 4.470 0.000 0.000 0.277 45 S C 0.321 174.924 174.600 0.005 0.000 1.156 45 S CA -0.864 57.338 58.200 0.004 0.000 1.081 45 S CB 1.496 64.679 63.200 -0.029 0.000 1.054 45 S HN 0.168 nan 8.310 nan 0.000 0.482 46 K N 0.910 121.312 120.400 0.004 0.000 2.362 46 K HA 0.108 4.428 4.320 0.000 0.000 0.200 46 K C 0.272 176.857 176.600 -0.025 0.000 1.046 46 K CA 0.495 56.780 56.287 -0.004 0.000 0.952 46 K CB -0.121 32.380 32.500 0.000 0.000 0.753 46 K HN 0.425 nan 8.250 nan 0.000 0.466 47 L N 2.068 123.274 121.223 -0.028 0.000 2.329 47 L HA 0.314 4.654 4.340 0.000 0.000 0.279 47 L C -2.381 174.459 176.870 -0.051 0.000 1.014 47 L CA -2.334 52.483 54.840 -0.039 0.000 0.814 47 L CB 1.513 43.555 42.059 -0.028 0.000 1.257 47 L HN -0.112 nan 8.230 nan 0.000 0.424 48 P HA 0.141 nan 4.420 nan 0.000 0.268 48 P C -1.516 175.753 177.300 -0.051 0.000 1.204 48 P CA -0.199 62.855 63.100 -0.076 0.000 0.768 48 P CB 1.101 32.741 31.700 -0.100 0.000 0.842 49 Q N 3.553 123.328 119.800 -0.043 0.000 2.821 49 Q HA 0.275 4.615 4.340 0.000 0.000 0.217 49 Q C -2.843 173.150 176.000 -0.012 0.000 0.775 49 Q CA -1.399 54.391 55.803 -0.022 0.000 0.930 49 Q CB 1.186 29.911 28.738 -0.022 0.000 1.511 49 Q HN 0.287 nan 8.270 nan 0.000 0.457 50 P HA 0.202 nan 4.420 nan 0.000 0.271 50 P C -0.824 176.510 177.300 0.056 0.000 1.218 50 P CA 0.006 63.149 63.100 0.072 0.000 0.780 50 P CB 1.020 32.824 31.700 0.173 0.000 0.901 51 T N -0.311 114.269 114.554 0.044 0.000 2.848 51 T HA 0.401 4.751 4.350 0.000 0.000 0.285 51 T C -0.436 174.366 174.700 0.169 0.000 0.995 51 T CA -0.774 61.395 62.100 0.115 0.000 0.970 51 T CB 0.706 69.648 68.868 0.123 0.000 0.976 51 T HN 0.222 nan 8.240 nan 0.000 0.441 52 F N 3.939 123.925 119.950 0.060 0.000 2.543 52 F HA 0.418 4.945 4.527 0.000 0.000 0.375 52 F C 0.701 176.548 175.800 0.079 0.000 1.075 52 F CA -0.224 57.813 58.000 0.062 0.000 1.225 52 F CB 0.539 39.576 39.000 0.062 0.000 1.099 52 F HN 0.456 nan 8.300 nan 0.000 0.561 53 V N 5.794 125.407 119.914 -0.502 0.000 2.484 53 V HA 0.223 4.343 4.120 0.000 0.000 0.236 53 V C 0.134 175.760 176.094 -0.779 0.000 1.062 53 V CA 0.835 62.857 62.300 -0.462 0.000 1.081 53 V CB 0.289 31.881 31.823 -0.385 0.000 0.751 53 V HN 0.633 nan 8.190 nan 0.000 0.484 54 V N -1.466 117.798 119.914 -1.084 0.000 3.204 54 V HA 0.568 4.688 4.120 0.000 0.000 0.298 54 V C -2.356 173.419 176.094 -0.532 0.000 1.328 54 V CA -0.798 60.900 62.300 -1.004 0.000 1.035 54 V CB 2.368 33.502 31.823 -1.149 0.000 1.095 54 V HN 0.387 nan 8.190 nan 0.000 0.442 55 Y N 5.145 125.318 120.300 -0.212 0.000 2.331 55 Y HA 0.789 5.339 4.550 0.000 0.000 0.334 55 Y C -0.561 175.290 175.900 -0.082 0.000 0.960 55 Y CA -0.889 57.227 58.100 0.027 0.000 1.130 55 Y CB 1.977 40.602 38.460 0.275 0.000 1.164 55 Y HN 0.682 nan 8.280 nan 0.000 0.458 56 M N 6.384 125.520 119.600 -0.774 0.000 2.167 56 M HA 0.609 5.089 4.480 0.000 0.000 0.333 56 M C -0.157 175.632 176.300 -0.853 0.000 1.030 56 M CA -0.785 54.174 55.300 -0.569 0.000 0.963 56 M CB 1.548 34.067 32.600 -0.136 0.000 1.589 56 M HN 0.836 nan 8.290 nan 0.000 0.431 57 A N 1.783 124.274 122.820 -0.549 0.000 2.351 57 A HA 0.282 4.602 4.320 0.000 0.000 0.257 57 A C 0.968 178.523 177.584 -0.048 0.000 1.087 57 A CA -0.251 51.609 52.037 -0.295 0.000 0.798 57 A CB 0.696 19.688 19.000 -0.013 0.000 1.033 57 A HN 0.859 nan 8.150 nan 0.000 0.488 58 S N 0.804 116.513 115.700 0.016 0.000 2.496 58 S HA -0.035 4.435 4.470 0.000 0.000 0.224 58 S C 1.881 176.482 174.600 0.001 0.000 0.996 58 S CA 1.158 59.410 58.200 0.087 0.000 0.927 58 S CB -0.461 62.792 63.200 0.089 0.000 0.774 58 S HN 0.799 nan 8.310 nan 0.000 0.524 59 S N 1.094 116.766 115.700 -0.046 0.000 2.572 59 S HA -0.061 4.409 4.470 0.000 0.000 0.241 59 S C 0.850 175.275 174.600 -0.291 0.000 1.130 59 S CA 1.126 59.209 58.200 -0.194 0.000 1.516 59 S CB -0.417 62.709 63.200 -0.123 0.000 1.155 59 S HN 0.642 nan 8.310 nan 0.000 0.401 60 H N -0.621 118.467 119.070 0.029 0.000 4.005 60 H HA 0.418 4.974 4.556 0.000 0.000 0.376 60 H C -0.774 174.567 175.328 0.022 0.000 1.632 60 H CA -1.052 55.008 56.048 0.020 0.000 1.103 60 H CB -0.590 29.184 29.762 0.021 0.000 1.413 60 H HN 0.156 nan 8.280 nan 0.000 0.736 61 N N 1.322 120.130 118.700 0.180 0.000 2.402 61 N HA 0.152 4.892 4.740 0.000 0.000 0.259 61 N C -0.992 174.575 175.510 0.095 0.000 1.167 61 N CA 0.289 53.400 53.050 0.102 0.000 0.949 61 N CB 0.149 38.682 38.487 0.076 0.000 1.212 61 N HN 0.139 nan 8.380 nan 0.000 0.493 62 K N 3.035 123.478 120.400 0.071 0.000 2.668 62 K HA 0.399 4.719 4.320 0.000 0.000 0.246 62 K C -1.103 175.516 176.600 0.031 0.000 0.976 62 K CA -0.312 56.019 56.287 0.072 0.000 0.902 62 K CB 1.576 34.127 32.500 0.085 0.000 1.172 62 K HN 0.275 nan 8.250 nan 0.000 0.452 63 I N 2.059 122.652 120.570 0.039 0.000 2.436 63 I HA 0.283 4.453 4.170 0.000 0.000 0.289 63 I C -0.474 175.654 176.117 0.019 0.000 1.010 63 I CA -0.767 60.503 61.300 -0.050 0.000 1.098 63 I CB 2.349 40.285 38.000 -0.106 0.000 1.266 63 I HN 0.437 nan 8.210 nan 0.000 0.434 64 T N 4.602 119.180 114.554 0.040 0.000 2.809 64 T HA 0.347 4.697 4.350 0.000 0.000 0.296 64 T C -0.791 173.998 174.700 0.148 0.000 1.015 64 T CA -0.411 61.801 62.100 0.185 0.000 0.954 64 T CB 0.419 69.465 68.868 0.297 0.000 0.950 64 T HN 0.292 nan 8.240 nan 0.000 0.450 65 W N 1.713 123.125 121.300 0.187 0.000 2.359 65 W HA 0.397 5.057 4.660 0.000 0.000 0.344 65 W C 0.634 177.286 176.519 0.223 0.000 1.170 65 W CA -0.693 56.722 57.345 0.118 0.000 1.296 65 W CB 0.446 29.945 29.460 0.064 0.000 1.197 65 W HN 0.564 nan 8.180 nan 0.000 0.618 66 D N 1.370 122.049 120.400 0.465 0.000 2.455 66 D HA -0.110 4.530 4.640 0.000 0.000 0.241 66 D C 1.393 177.887 176.300 0.322 0.000 1.138 66 D CA 0.507 54.786 54.000 0.466 0.000 0.877 66 D CB 0.936 41.953 40.800 0.361 0.000 1.187 66 D HN 0.597 nan 8.370 nan 0.000 0.451 67 E N 3.114 123.466 120.200 0.253 0.000 2.164 67 E HA -0.400 3.950 4.350 0.000 0.000 0.206 67 E C 1.597 178.275 176.600 0.130 0.000 1.032 67 E CA 2.167 58.669 56.400 0.171 0.000 0.832 67 E CB 0.028 29.804 29.700 0.127 0.000 0.742 67 E HN 0.686 nan 8.360 nan 0.000 0.460 68 K N 0.226 120.704 120.400 0.130 0.000 2.031 68 K HA -0.117 4.203 4.320 0.000 0.000 0.205 68 K C 2.160 178.802 176.600 0.071 0.000 1.049 68 K CA 1.524 57.867 56.287 0.092 0.000 0.939 68 K CB -0.448 32.111 32.500 0.098 0.000 0.717 68 K HN 0.206 nan 8.250 nan 0.000 0.438 69 L N 1.624 122.909 121.223 0.104 0.000 2.622 69 L HA -0.027 4.313 4.340 0.000 0.000 0.233 69 L C 1.887 178.691 176.870 -0.110 0.000 1.156 69 L CA 0.304 55.169 54.840 0.042 0.000 0.866 69 L CB -0.771 41.380 42.059 0.152 0.000 0.980 69 L HN 0.344 nan 8.230 nan 0.000 0.448 70 N N 0.559 119.265 118.700 0.010 0.000 2.149 70 N HA -0.177 4.563 4.740 0.000 0.000 0.188 70 N C 1.089 176.497 175.510 -0.169 0.000 1.019 70 N CA 1.486 54.527 53.050 -0.016 0.000 0.857 70 N CB 0.171 38.713 38.487 0.092 0.000 0.997 70 N HN 0.295 nan 8.380 nan 0.000 0.426 71 S N -1.589 114.034 115.700 -0.128 0.000 2.422 71 S HA 0.383 4.853 4.470 0.000 0.000 0.226 71 S C -0.444 174.072 174.600 -0.140 0.000 1.242 71 S CA -0.882 57.239 58.200 -0.132 0.000 1.231 71 S CB 0.426 63.588 63.200 -0.063 0.000 1.067 71 S HN 0.117 nan 8.310 nan 0.000 0.462 72 S N 0.917 116.491 115.700 -0.210 0.000 2.568 72 S HA 0.580 5.050 4.470 0.000 0.000 0.302 72 S C -0.100 174.360 174.600 -0.234 0.000 1.082 72 S CA -0.719 57.378 58.200 -0.172 0.000 1.009 72 S CB 1.354 64.488 63.200 -0.109 0.000 1.069 72 S HN 0.512 nan 8.310 nan 0.000 0.500 73 K N 3.414 123.697 120.400 -0.194 0.000 2.537 73 K HA 0.373 4.693 4.320 0.000 0.000 0.206 73 K C 0.635 177.096 176.600 -0.232 0.000 1.041 73 K CA -0.049 56.121 56.287 -0.195 0.000 1.090 73 K CB 0.233 32.647 32.500 -0.142 0.000 0.833 73 K HN 0.512 nan 8.250 nan 0.000 0.493 74 L N 0.055 121.087 121.223 -0.319 0.000 2.375 74 L HA 0.212 4.552 4.340 0.000 0.000 0.215 74 L C -0.070 176.371 176.870 -0.714 0.000 1.108 74 L CA 0.719 55.239 54.840 -0.533 0.000 0.830 74 L CB 0.185 41.818 42.059 -0.711 0.000 0.959 74 L HN 0.082 nan 8.230 nan 0.000 0.457 75 F N -1.275 118.564 119.950 -0.184 0.000 2.563 75 F HA 0.456 4.983 4.527 0.000 0.000 0.316 75 F C 0.070 175.821 175.800 -0.081 0.000 1.076 75 F CA -0.687 57.250 58.000 -0.104 0.000 0.921 75 F CB 2.016 41.029 39.000 0.022 0.000 1.209 75 F HN -0.373 nan 8.300 nan 0.000 0.462 76 S N 0.823 116.736 115.700 0.355 0.000 2.548 76 S HA 0.853 5.323 4.470 0.000 0.000 0.276 76 S C -1.183 173.648 174.600 0.385 0.000 1.129 76 S CA -0.775 57.643 58.200 0.362 0.000 0.931 76 S CB 1.928 65.212 63.200 0.140 0.000 1.068 76 S HN 0.788 nan 8.310 nan 0.000 0.480 77 A N 3.378 126.432 122.820 0.390 0.000 2.342 77 A HA 0.884 5.204 4.320 0.000 0.000 0.323 77 A C -0.766 176.863 177.584 0.074 0.000 1.125 77 A CA -0.593 51.482 52.037 0.063 0.000 0.785 77 A CB 1.208 20.042 19.000 -0.277 0.000 1.221 77 A HN 0.723 nan 8.150 nan 0.000 0.463 78 M N 3.086 122.719 119.600 0.055 0.000 2.224 78 M HA 0.353 4.833 4.480 0.000 0.000 0.281 78 M C -1.143 175.187 176.300 0.050 0.000 1.025 78 M CA -0.340 54.992 55.300 0.053 0.000 0.954 78 M CB 1.609 34.232 32.600 0.038 0.000 1.639 78 M HN 0.865 nan 8.290 nan 0.000 0.461 79 R N 3.165 123.677 120.500 0.021 0.000 2.248 79 R HA 0.191 4.531 4.340 0.000 0.000 0.328 79 R C -0.435 175.805 176.300 -0.101 0.000 1.067 79 R CA -0.013 56.041 56.100 -0.077 0.000 0.924 79 R CB 0.552 30.794 30.300 -0.097 0.000 1.013 79 R HN 0.692 nan 8.270 nan 0.000 0.454 80 D N 1.489 121.811 120.400 -0.130 0.000 2.496 80 D HA 0.036 4.676 4.640 0.000 0.000 0.283 80 D C -0.442 175.782 176.300 -0.126 0.000 1.214 80 D CA -0.192 53.752 54.000 -0.093 0.000 1.089 80 D CB 1.157 41.924 40.800 -0.055 0.000 1.141 80 D HN 0.406 nan 8.370 nan 0.000 0.580 81 T N 0.331 114.832 114.554 -0.087 0.000 2.933 81 T HA 0.096 4.446 4.350 0.000 0.000 0.306 81 T C 0.488 175.129 174.700 -0.099 0.000 1.045 81 T CA 1.069 63.121 62.100 -0.079 0.000 1.143 81 T CB -0.707 68.127 68.868 -0.056 0.000 1.003 81 T HN 0.573 nan 8.240 nan 0.000 0.540 82 N N 2.881 121.529 118.700 -0.087 0.000 1.243 82 N HA -0.242 4.498 4.740 0.000 0.000 0.121 82 N C -0.164 175.261 175.510 -0.143 0.000 0.850 82 N CA 0.957 53.959 53.050 -0.081 0.000 0.883 82 N CB -0.852 37.605 38.487 -0.050 0.000 1.027 82 N HN 0.753 nan 8.380 nan 0.000 0.616 83 N N 1.751 120.388 118.700 -0.105 0.000 2.994 83 N HA 0.105 4.845 4.740 0.000 0.000 0.306 83 N C -1.320 174.097 175.510 -0.155 0.000 1.348 83 N CA 0.351 53.325 53.050 -0.126 0.000 1.109 83 N CB 0.088 38.602 38.487 0.044 0.000 1.415 83 N HN 0.192 nan 8.380 nan 0.000 0.529 84 K N 1.094 121.322 120.400 -0.286 0.000 2.274 84 K HA 0.288 4.608 4.320 0.000 0.000 0.262 84 K C -1.242 175.184 176.600 -0.291 0.000 0.961 84 K CA -0.468 55.743 56.287 -0.126 0.000 0.833 84 K CB 1.339 33.812 32.500 -0.044 0.000 1.102 84 K HN 0.078 nan 8.250 nan 0.000 0.436 85 Y N 0.918 121.299 120.300 0.135 0.000 2.341 85 Y HA 0.324 4.874 4.550 0.000 0.000 0.338 85 Y C -0.138 175.987 175.900 0.375 0.000 0.965 85 Y CA -1.061 57.160 58.100 0.202 0.000 1.108 85 Y CB 1.666 40.221 38.460 0.158 0.000 1.180 85 Y HN 0.138 nan 8.280 nan 0.000 0.458 86 V N 5.150 125.276 119.914 0.353 0.000 2.417 86 V HA 0.371 4.491 4.120 0.000 0.000 0.291 86 V C -0.813 175.236 176.094 -0.074 0.000 1.024 86 V CA -0.787 61.623 62.300 0.183 0.000 0.861 86 V CB 1.602 33.467 31.823 0.069 0.000 0.985 86 V HN 0.542 nan 8.190 nan 0.000 0.436 87 L N 4.848 125.759 121.223 -0.519 0.000 2.287 87 L HA 0.703 5.043 4.340 0.000 0.000 0.287 87 L C 0.085 176.689 176.870 -0.445 0.000 1.022 87 L CA 0.585 54.938 54.840 -0.811 0.000 0.814 87 L CB 1.735 42.661 42.059 -1.888 0.000 1.217 87 L HN 0.706 nan 8.230 nan 0.000 0.420 88 T N 6.468 120.918 114.554 -0.175 0.000 2.771 88 T HA 0.484 4.834 4.350 0.000 0.000 0.281 88 T C -0.148 174.530 174.700 -0.037 0.000 0.982 88 T CA -0.324 61.715 62.100 -0.101 0.000 0.978 88 T CB 0.735 69.575 68.868 -0.046 0.000 0.930 88 T HN 0.433 nan 8.240 nan 0.000 0.447 89 L N 4.671 125.827 121.223 -0.113 0.000 2.302 89 L HA 0.328 4.668 4.340 0.000 0.000 0.285 89 L C 1.405 178.179 176.870 -0.160 0.000 1.090 89 L CA -0.479 54.249 54.840 -0.186 0.000 0.866 89 L CB -0.166 41.797 42.059 -0.161 0.000 1.244 89 L HN 0.726 nan 8.230 nan 0.000 0.435 90 N N 2.079 120.669 118.700 -0.183 0.000 2.061 90 N HA -0.193 4.547 4.740 0.000 0.000 0.193 90 N C 0.692 176.135 175.510 -0.112 0.000 1.030 90 N CA 1.426 54.398 53.050 -0.131 0.000 0.856 90 N CB 0.106 38.510 38.487 -0.139 0.000 1.023 90 N HN 0.478 nan 8.380 nan 0.000 0.424 91 K N 0.554 120.865 120.400 -0.149 0.000 2.535 91 K HA 0.123 4.443 4.320 0.000 0.000 0.253 91 K C -1.482 175.064 176.600 -0.091 0.000 0.953 91 K CA -0.474 55.754 56.287 -0.099 0.000 0.863 91 K CB 0.557 32.984 32.500 -0.121 0.000 1.111 91 K HN -0.052 nan 8.250 nan 0.000 0.431 92 F N 3.563 123.434 119.950 -0.132 0.000 2.578 92 F HA 0.089 4.616 4.527 0.000 0.000 0.381 92 F C -0.511 175.237 175.800 -0.087 0.000 1.069 92 F CA 0.908 58.841 58.000 -0.112 0.000 1.231 92 F CB 0.618 39.573 39.000 -0.075 0.000 1.086 92 F HN 0.530 nan 8.300 nan 0.000 0.564 93 S N 5.073 120.210 115.700 -0.939 0.000 2.806 93 S HA 0.343 4.813 4.470 0.000 0.000 0.306 93 S C 0.287 174.410 174.600 -0.794 0.000 1.167 93 S CA -1.085 56.687 58.200 -0.713 0.000 0.847 93 S CB 1.814 64.793 63.200 -0.367 0.000 1.216 93 S HN 0.541 nan 8.310 nan 0.000 0.532 94 K N 1.080 121.240 120.400 -0.400 0.000 2.365 94 K HA 0.120 4.440 4.320 0.000 0.000 0.197 94 K C 1.599 178.133 176.600 -0.110 0.000 1.042 94 K CA 0.564 56.716 56.287 -0.225 0.000 0.987 94 K CB -0.074 32.356 32.500 -0.116 0.000 0.779 94 K HN 0.693 nan 8.250 nan 0.000 0.484 95 E N 1.262 121.382 120.200 -0.134 0.000 2.274 95 E HA -0.099 4.251 4.350 0.000 0.000 0.194 95 E C 0.517 177.131 176.600 0.024 0.000 0.996 95 E CA 0.771 57.145 56.400 -0.044 0.000 0.840 95 E CB 0.161 29.806 29.700 -0.091 0.000 0.772 95 E HN 0.399 nan 8.360 nan 0.000 0.491 96 N N -0.207 118.465 118.700 -0.047 0.000 2.466 96 N HA 0.021 4.761 4.740 0.000 0.000 0.272 96 N C -0.656 174.977 175.510 0.206 0.000 1.455 96 N CA -0.279 52.772 53.050 0.002 0.000 0.875 96 N CB 0.538 38.951 38.487 -0.124 0.000 1.372 96 N HN -0.027 nan 8.380 nan 0.000 0.492 97 E N 0.830 121.193 120.200 0.271 0.000 2.249 97 E HA 0.538 4.888 4.350 0.000 0.000 0.280 97 E C 0.208 177.079 176.600 0.452 0.000 1.016 97 E CA -0.214 56.425 56.400 0.398 0.000 0.830 97 E CB 1.088 30.916 29.700 0.215 0.000 1.081 97 E HN 0.392 nan 8.360 nan 0.000 0.395 98 G N 2.890 111.881 108.800 0.317 0.000 2.470 98 G HA2 -0.022 3.938 3.960 0.000 0.000 0.145 98 G HA3 -0.022 3.938 3.960 0.000 0.000 0.145 98 G C -1.826 172.840 174.900 -0.390 0.000 1.223 98 G CA -0.693 44.367 45.100 -0.067 0.000 1.058 98 G HN 0.444 nan 8.290 nan 0.000 0.469 99 Y N 0.217 120.597 120.300 0.134 0.000 2.350 99 Y HA 0.763 5.313 4.550 0.000 0.000 0.338 99 Y C -0.762 175.280 175.900 0.236 0.000 0.961 99 Y CA -0.728 57.507 58.100 0.226 0.000 1.100 99 Y CB 1.853 40.407 38.460 0.155 0.000 1.179 99 Y HN 0.501 nan 8.280 nan 0.000 0.454 100 Y N 3.924 124.565 120.300 0.568 0.000 2.429 100 Y HA 0.687 5.237 4.550 0.000 0.000 0.342 100 Y C -0.654 175.600 175.900 0.590 0.000 1.004 100 Y CA -1.465 56.943 58.100 0.512 0.000 1.075 100 Y CB 1.648 40.353 38.460 0.409 0.000 1.214 100 Y HN 0.496 nan 8.280 nan 0.000 0.455 101 F N -0.125 120.142 119.950 0.529 0.000 2.665 101 F HA 0.698 5.225 4.527 0.000 0.000 0.308 101 F C -1.000 174.905 175.800 0.175 0.000 1.112 101 F CA -1.925 56.269 58.000 0.324 0.000 0.972 101 F CB 0.082 39.219 39.000 0.230 0.000 1.295 101 F HN 0.574 nan 8.300 nan 0.000 0.440 102 c N 0.405 119.010 118.600 0.010 0.000 2.335 102 c HA 0.926 5.496 4.570 0.000 0.000 0.363 102 c C 0.044 174.118 174.090 -0.027 0.000 1.198 102 c CA -0.589 55.507 56.329 -0.388 0.000 2.279 102 c CB 1.029 42.969 42.510 -0.950 0.000 2.334 102 c HN 1.139 nan 8.230 nan 0.000 0.559 103 S N 0.019 115.633 115.700 -0.144 0.000 2.536 103 S HA 0.762 5.232 4.470 0.000 0.000 0.271 103 S C -0.841 173.638 174.600 -0.201 0.000 1.134 103 S CA -0.133 57.971 58.200 -0.160 0.000 0.897 103 S CB 1.372 64.490 63.200 -0.137 0.000 1.094 103 S HN 2.244 nan 8.310 nan 0.000 0.473 104 V N 2.381 122.180 119.914 -0.192 0.000 3.040 104 V HA 0.766 4.886 4.120 0.000 0.000 0.312 104 V C -0.940 175.118 176.094 -0.061 0.000 1.115 104 V CA -0.918 61.311 62.300 -0.119 0.000 0.998 104 V CB 1.628 33.379 31.823 -0.119 0.000 1.042 104 V HN 0.897 nan 8.190 nan 0.000 0.433 105 I N 2.372 122.928 120.570 -0.023 0.000 2.460 105 I HA 0.687 4.857 4.170 0.000 0.000 0.298 105 I C -0.114 176.037 176.117 0.057 0.000 0.989 105 I CA -0.270 61.042 61.300 0.019 0.000 1.173 105 I CB 1.996 39.977 38.000 -0.032 0.000 1.338 105 I HN 0.873 nan 8.210 nan 0.000 0.456 106 S N 5.459 121.246 115.700 0.144 0.000 2.736 106 S HA 0.325 4.795 4.470 0.000 0.000 0.285 106 S C -0.514 174.156 174.600 0.117 0.000 1.163 106 S CA -0.627 57.624 58.200 0.085 0.000 1.025 106 S CB 0.353 63.536 63.200 -0.030 0.000 1.030 106 S HN 0.704 nan 8.310 nan 0.000 0.486 107 N N 3.090 121.820 118.700 0.049 0.000 2.714 107 N HA -0.170 4.570 4.740 0.000 0.000 0.252 107 N C 0.457 175.988 175.510 0.035 0.000 1.014 107 N CA 1.368 54.440 53.050 0.038 0.000 0.735 107 N CB -1.824 36.686 38.487 0.039 0.000 0.924 107 N HN 0.868 nan 8.380 nan 0.000 0.540 108 S N -4.102 111.609 115.700 0.019 0.000 2.691 108 S HA -0.196 4.274 4.470 0.000 0.000 0.262 108 S C 0.242 174.830 174.600 -0.019 0.000 1.284 108 S CA 1.113 59.309 58.200 -0.005 0.000 1.372 108 S CB -0.723 62.472 63.200 -0.009 0.000 1.693 108 S HN 0.355 nan 8.310 nan 0.000 0.647 109 V N 2.985 122.898 119.914 -0.000 0.000 2.481 109 V HA 0.446 4.566 4.120 0.000 0.000 0.286 109 V C 0.387 176.372 176.094 -0.181 0.000 1.042 109 V CA -0.180 62.053 62.300 -0.112 0.000 0.928 109 V CB 1.560 33.282 31.823 -0.169 0.000 0.986 109 V HN 0.362 nan 8.190 nan 0.000 0.462 110 M N 4.921 124.348 119.600 -0.288 0.000 2.188 110 M HA 0.471 4.951 4.480 0.000 0.000 0.357 110 M C -1.294 174.601 176.300 -0.675 0.000 1.204 110 M CA -0.054 55.016 55.300 -0.383 0.000 1.095 110 M CB 0.865 33.280 32.600 -0.307 0.000 1.604 110 M HN 0.541 nan 8.290 nan 0.000 0.464 111 Y N 1.851 121.829 120.300 -0.536 0.000 2.468 111 Y HA 0.653 5.203 4.550 0.000 0.000 0.342 111 Y C -0.849 174.652 175.900 -0.665 0.000 1.021 111 Y CA -0.499 57.370 58.100 -0.385 0.000 1.079 111 Y CB 1.662 40.006 38.460 -0.193 0.000 1.226 111 Y HN 0.457 nan 8.280 nan 0.000 0.460 112 F N 0.149 120.174 119.950 0.124 0.000 2.578 112 F HA 0.494 5.021 4.527 0.000 0.000 0.311 112 F C 0.164 176.000 175.800 0.060 0.000 1.094 112 F CA -1.085 56.972 58.000 0.095 0.000 0.923 112 F CB 1.920 40.935 39.000 0.025 0.000 1.230 112 F HN 0.452 nan 8.300 nan 0.000 0.450 113 S N 0.510 116.361 115.700 0.251 0.000 2.652 113 S HA 0.481 4.951 4.470 0.000 0.000 0.267 113 S C 0.082 174.758 174.600 0.126 0.000 1.201 113 S CA -0.812 57.469 58.200 0.135 0.000 0.996 113 S CB 0.785 64.038 63.200 0.089 0.000 1.054 113 S HN 0.526 nan 8.310 nan 0.000 0.561 114 S N 0.421 116.165 115.700 0.074 0.000 2.579 114 S HA 0.339 4.809 4.470 0.000 0.000 0.275 114 S C 0.229 174.913 174.600 0.139 0.000 1.345 114 S CA -0.392 57.840 58.200 0.053 0.000 1.031 114 S CB 0.536 63.755 63.200 0.032 0.000 0.892 114 S HN 1.041 nan 8.310 nan 0.000 0.529 115 V N 1.343 121.321 119.914 0.107 0.000 2.546 115 V HA 0.745 4.864 4.120 0.000 0.000 0.284 115 V C -0.001 176.281 176.094 0.312 0.000 1.050 115 V CA -0.712 61.754 62.300 0.276 0.000 0.981 115 V CB 1.218 33.147 31.823 0.176 0.000 0.990 115 V HN 0.621 nan 8.190 nan 0.000 0.474 116 V N 5.613 125.776 119.914 0.414 0.000 2.448 116 V HA 0.730 4.850 4.120 0.000 0.000 0.295 116 V C -2.690 173.619 176.094 0.359 0.000 1.025 116 V CA -2.286 60.213 62.300 0.332 0.000 0.859 116 V CB 1.788 33.782 31.823 0.284 0.000 0.988 116 V HN 0.956 nan 8.190 nan 0.000 0.431 117 P HA 0.294 nan 4.420 nan 0.000 0.281 117 P C -0.710 176.633 177.300 0.073 0.000 1.286 117 P CA -0.020 63.135 63.100 0.092 0.000 0.772 117 P CB 1.156 32.939 31.700 0.137 0.000 0.862 118 V N 6.171 126.149 119.914 0.107 0.000 2.240 118 V HA 0.248 4.368 4.120 0.000 0.000 0.265 118 V C 0.236 176.382 176.094 0.087 0.000 1.073 118 V CA -0.134 62.219 62.300 0.087 0.000 0.857 118 V CB -0.222 31.729 31.823 0.213 0.000 1.114 118 V HN 0.417 nan 8.190 nan 0.000 0.469 119 L N 2.618 123.831 121.223 -0.016 0.000 2.332 119 L HA 0.594 4.934 4.340 0.000 0.000 0.269 119 L C 0.318 177.196 176.870 0.013 0.000 1.016 119 L CA -0.614 54.267 54.840 0.068 0.000 0.809 119 L CB 1.771 43.853 42.059 0.038 0.000 1.280 119 L HN 0.500 nan 8.230 nan 0.000 0.447 120 Q N 0.000 119.927 119.800 0.211 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.927 55.803 0.206 0.000 1.022 120 Q CB 0.000 28.948 28.738 0.349 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481