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 2eo0_1_B DATA FIRST_RESID 12 DATA SEQUENCE SSVERYIVSR LRDKGFAVIR AXXXXXXRKD HVPDIIALKS GVIILIEVKS DATA SEQUENCE RXXXXKIYIE KEQAEGIREF AKRSGGELFL GVKLPKMLRF IKFDMLRQTE DATA SEQUENCE GGNYAIDLET VEKGMELEDL VRYVESKISR TLDS 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.622 174.600 0.037 0.000 1.055 12 S CA 0.000 58.217 58.200 0.028 0.000 1.107 12 S CB 0.000 63.212 63.200 0.019 0.000 0.593 13 S N 1.914 117.634 115.700 0.033 0.000 2.371 13 S HA 0.001 4.467 4.470 -0.007 0.000 0.224 13 S C 1.732 176.379 174.600 0.078 0.000 1.029 13 S CA 1.486 59.712 58.200 0.042 0.000 0.978 13 S CB -0.857 62.351 63.200 0.014 0.000 0.833 13 S HN 0.435 nan 8.310 nan 0.000 0.466 14 V N 2.860 122.816 119.914 0.070 0.000 2.324 14 V HA -0.220 3.896 4.120 -0.007 0.000 0.250 14 V C 2.813 179.003 176.094 0.160 0.000 1.060 14 V CA 2.260 64.633 62.300 0.121 0.000 1.042 14 V CB -1.008 30.866 31.823 0.085 0.000 0.650 14 V HN 0.572 nan 8.190 nan 0.000 0.450 15 E N 0.238 120.499 120.200 0.101 0.000 2.023 15 E HA -0.254 4.092 4.350 -0.007 0.000 0.196 15 E C 2.438 179.083 176.600 0.075 0.000 1.003 15 E CA 1.499 57.945 56.400 0.077 0.000 0.809 15 E CB -0.308 29.421 29.700 0.048 0.000 0.755 15 E HN 0.561 nan 8.360 nan 0.000 0.449 16 R N -0.021 120.526 120.500 0.078 0.000 2.119 16 R HA -0.227 4.109 4.340 -0.007 0.000 0.246 16 R C 2.396 178.762 176.300 0.109 0.000 1.146 16 R CA 1.844 57.989 56.100 0.074 0.000 0.962 16 R CB -0.599 29.744 30.300 0.071 0.000 0.863 16 R HN 0.262 nan 8.270 nan 0.000 0.442 17 Y N 1.511 121.816 120.300 0.008 0.000 2.049 17 Y HA -0.213 4.333 4.550 -0.008 0.000 0.277 17 Y C 2.049 177.952 175.900 0.004 0.000 1.143 17 Y CA 1.434 59.539 58.100 0.009 0.000 1.115 17 Y CB -0.481 37.989 38.460 0.016 0.000 0.975 17 Y HN -0.078 nan 8.280 nan 0.000 0.487 18 I N -0.918 119.630 120.570 -0.037 0.000 2.151 18 I HA -0.379 3.787 4.170 -0.007 0.000 0.243 18 I C 2.302 178.304 176.117 -0.192 0.000 1.080 18 I CA 1.647 62.858 61.300 -0.148 0.000 1.339 18 I CB -0.786 37.221 38.000 0.013 0.000 1.039 18 I HN 0.131 nan 8.210 nan 0.000 0.409 19 V N 0.355 120.210 119.914 -0.098 0.000 2.255 19 V HA -0.308 3.808 4.120 -0.007 0.000 0.247 19 V C 2.552 178.588 176.094 -0.097 0.000 1.051 19 V CA 2.350 64.598 62.300 -0.086 0.000 1.018 19 V CB -0.690 31.115 31.823 -0.029 0.000 0.641 19 V HN 0.398 nan 8.190 nan 0.000 0.445 20 S N -0.400 115.250 115.700 -0.083 0.000 2.353 20 S HA -0.213 4.253 4.470 -0.007 0.000 0.222 20 S C 2.120 176.643 174.600 -0.128 0.000 1.035 20 S CA 1.337 59.493 58.200 -0.072 0.000 1.025 20 S CB -0.381 62.798 63.200 -0.035 0.000 0.902 20 S HN 0.428 nan 8.310 nan 0.000 0.440 21 R N 1.277 121.629 120.500 -0.247 0.000 2.094 21 R HA -0.046 4.290 4.340 -0.007 0.000 0.239 21 R C 2.284 178.448 176.300 -0.226 0.000 1.137 21 R CA 1.277 57.207 56.100 -0.283 0.000 0.943 21 R CB -1.465 28.559 30.300 -0.460 0.000 0.850 21 R HN 0.430 nan 8.270 nan 0.000 0.433 22 L N 0.194 121.238 121.223 -0.299 0.000 2.131 22 L HA -0.104 4.232 4.340 -0.007 0.000 0.210 22 L C 2.713 179.558 176.870 -0.042 0.000 1.092 22 L CA 1.153 55.754 54.840 -0.398 0.000 0.759 22 L CB -0.335 41.324 42.059 -0.666 0.000 0.903 22 L HN 0.156 nan 8.230 nan 0.000 0.435 23 R N -0.014 120.468 120.500 -0.029 0.000 2.075 23 R HA -0.135 4.201 4.340 -0.007 0.000 0.232 23 R C 1.704 178.032 176.300 0.046 0.000 1.126 23 R CA 1.379 57.503 56.100 0.042 0.000 0.963 23 R CB -0.250 30.056 30.300 0.010 0.000 0.858 23 R HN 0.359 nan 8.270 nan 0.000 0.435 24 D N 0.358 120.762 120.400 0.007 0.000 2.310 24 D HA -0.090 4.546 4.640 -0.007 0.000 0.212 24 D C 0.977 177.301 176.300 0.041 0.000 0.965 24 D CA 0.947 54.955 54.000 0.012 0.000 0.879 24 D CB 0.138 40.930 40.800 -0.013 0.000 0.921 24 D HN 0.019 nan 8.370 nan 0.000 0.510 25 K N -0.219 120.235 120.400 0.090 0.000 2.397 25 K HA 0.220 4.536 4.320 -0.007 0.000 0.202 25 K C 1.001 177.735 176.600 0.223 0.000 1.022 25 K CA 0.013 56.399 56.287 0.164 0.000 1.141 25 K CB 0.966 33.583 32.500 0.195 0.000 0.857 25 K HN 0.116 nan 8.250 nan 0.000 0.514 26 G N 1.380 110.271 108.800 0.152 0.000 2.132 26 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.234 26 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.234 26 G C -0.198 174.687 174.900 -0.024 0.000 0.989 26 G CA -0.338 44.786 45.100 0.039 0.000 0.676 26 G HN 0.179 nan 8.290 nan 0.000 0.522 27 F N 1.091 121.012 119.950 -0.048 0.000 2.379 27 F HA 0.686 5.210 4.527 -0.005 0.000 0.332 27 F C 0.822 176.599 175.800 -0.037 0.000 1.096 27 F CA -0.483 57.488 58.000 -0.048 0.000 1.105 27 F CB 1.642 40.602 39.000 -0.066 0.000 1.189 27 F HN 0.290 nan 8.300 nan 0.000 0.515 28 A N 3.309 126.197 122.820 0.114 0.000 2.269 28 A HA 0.662 4.978 4.320 -0.007 0.000 0.302 28 A C -0.885 176.759 177.584 0.100 0.000 1.266 28 A CA -0.443 51.636 52.037 0.071 0.000 0.894 28 A CB -0.157 18.860 19.000 0.028 0.000 1.147 28 A HN 0.542 nan 8.150 nan 0.000 0.537 29 V N 3.721 123.680 119.914 0.074 0.000 2.769 29 V HA 0.711 4.827 4.120 -0.007 0.000 0.312 29 V C -0.137 175.976 176.094 0.032 0.000 1.061 29 V CA -0.526 61.806 62.300 0.054 0.000 0.931 29 V CB 1.498 33.336 31.823 0.025 0.000 1.010 29 V HN 0.890 nan 8.190 nan 0.000 0.433 30 I N 0.548 121.134 120.570 0.026 0.000 2.769 30 I HA 0.787 4.953 4.170 -0.007 0.000 0.298 30 I C -0.465 175.657 176.117 0.007 0.000 1.128 30 I CA -0.893 60.419 61.300 0.020 0.000 1.031 30 I CB 2.470 40.488 38.000 0.029 0.000 1.235 30 I HN 0.499 nan 8.210 nan 0.000 0.423 31 R N 3.110 123.612 120.500 0.003 0.000 3.067 31 R HA 0.890 5.226 4.340 -0.007 0.000 0.222 31 R C 0.176 176.468 176.300 -0.013 0.000 1.551 31 R CA -0.244 55.852 56.100 -0.007 0.000 1.034 31 R CB 0.730 31.029 30.300 -0.001 0.000 1.889 31 R HN 1.056 nan 8.270 nan 0.000 0.526 40 K N 0.391 120.704 120.400 -0.145 0.000 2.097 40 K HA -0.088 4.227 4.320 -0.007 0.000 0.206 40 K C 0.124 176.683 176.600 -0.068 0.000 1.049 40 K CA 1.843 58.081 56.287 -0.082 0.000 0.933 40 K CB 0.042 32.507 32.500 -0.058 0.000 0.717 40 K HN 0.485 nan 8.250 nan 0.000 0.442 41 D N 1.559 121.913 120.400 -0.076 0.000 2.178 41 D HA -0.147 4.489 4.640 -0.007 0.000 0.202 41 D C 1.649 178.023 176.300 0.123 0.000 0.974 41 D CA 1.153 55.167 54.000 0.024 0.000 0.841 41 D CB -0.455 40.387 40.800 0.069 0.000 0.953 41 D HN 0.567 nan 8.370 nan 0.000 0.478 42 H N 0.438 119.478 119.070 -0.049 0.000 2.559 42 H HA 0.075 4.626 4.556 -0.007 0.000 0.273 42 H C 0.718 175.935 175.328 -0.185 0.000 1.000 42 H CA -0.430 55.575 56.048 -0.071 0.000 1.195 42 H CB 0.424 30.180 29.762 -0.009 0.000 1.368 42 H HN 0.021 nan 8.280 nan 0.000 0.592 43 V N -0.490 119.346 119.914 -0.129 0.000 2.439 43 V HA 0.345 4.461 4.120 -0.007 0.000 0.282 43 V C -2.601 173.265 176.094 -0.381 0.000 1.039 43 V CA -2.879 59.164 62.300 -0.428 0.000 0.913 43 V CB 1.671 33.294 31.823 -0.334 0.000 0.983 43 V HN -0.129 nan 8.190 nan 0.000 0.460 44 P HA 0.130 nan 4.420 nan 0.000 0.266 44 P C 0.233 177.416 177.300 -0.196 0.000 1.195 44 P CA 0.125 63.040 63.100 -0.308 0.000 0.768 44 P CB 0.524 32.041 31.700 -0.304 0.000 0.838 45 D N 1.784 122.123 120.400 -0.102 0.000 2.144 45 D HA -0.062 4.574 4.640 -0.007 0.000 0.199 45 D C 0.787 177.059 176.300 -0.047 0.000 0.984 45 D CA 1.600 55.566 54.000 -0.056 0.000 0.834 45 D CB 0.142 40.935 40.800 -0.013 0.000 0.955 45 D HN 0.352 nan 8.370 nan 0.000 0.465 46 I N 0.939 121.483 120.570 -0.043 0.000 2.498 46 I HA 0.298 4.464 4.170 -0.007 0.000 0.290 46 I C -0.528 175.577 176.117 -0.020 0.000 1.032 46 I CA -0.572 60.710 61.300 -0.030 0.000 1.073 46 I CB 2.710 40.691 38.000 -0.031 0.000 1.251 46 I HN -0.305 nan 8.210 nan 0.000 0.426 47 I N 5.415 125.988 120.570 0.005 0.000 2.410 47 I HA 0.607 4.773 4.170 -0.007 0.000 0.286 47 I C -0.206 175.947 176.117 0.059 0.000 1.009 47 I CA -0.489 60.841 61.300 0.050 0.000 1.111 47 I CB 1.858 39.907 38.000 0.081 0.000 1.262 47 I HN 0.585 nan 8.210 nan 0.000 0.443 48 A N 8.037 130.909 122.820 0.086 0.000 2.343 48 A HA 0.912 5.228 4.320 -0.007 0.000 0.316 48 A C -0.977 176.741 177.584 0.224 0.000 1.104 48 A CA -0.464 51.670 52.037 0.162 0.000 0.768 48 A CB 1.243 20.306 19.000 0.106 0.000 1.213 48 A HN 0.687 nan 8.150 nan 0.000 0.456 49 L N 1.430 122.767 121.223 0.189 0.000 2.381 49 L HA 0.762 5.098 4.340 -0.007 0.000 0.268 49 L C -0.246 176.565 176.870 -0.098 0.000 0.997 49 L CA -0.659 54.219 54.840 0.063 0.000 0.818 49 L CB 2.272 44.349 42.059 0.031 0.000 1.310 49 L HN 0.792 nan 8.230 nan 0.000 0.416 50 K N 1.136 121.406 120.400 -0.216 0.000 2.575 50 K HA 0.281 4.597 4.320 -0.007 0.000 0.255 50 K C -0.507 175.939 176.600 -0.257 0.000 0.953 50 K CA -0.374 55.676 56.287 -0.395 0.000 0.840 50 K CB 1.657 33.576 32.500 -0.969 0.000 1.303 50 K HN 0.603 nan 8.250 nan 0.000 0.438 51 S N 2.085 117.669 115.700 -0.194 0.000 3.521 51 S HA -0.217 4.249 4.470 -0.007 0.000 0.362 51 S C 0.844 175.385 174.600 -0.097 0.000 1.044 51 S CA 1.360 59.479 58.200 -0.134 0.000 1.091 51 S CB -1.637 61.477 63.200 -0.145 0.000 0.908 51 S HN 1.334 nan 8.310 nan 0.000 0.473 52 G N -2.024 106.728 108.800 -0.080 0.000 2.159 52 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.256 52 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.256 52 G C 0.040 174.915 174.900 -0.041 0.000 0.977 52 G CA -0.041 45.028 45.100 -0.052 0.000 0.652 52 G HN 1.209 nan 8.290 nan 0.000 0.531 53 V N 1.524 121.407 119.914 -0.052 0.000 2.483 53 V HA 0.654 4.769 4.120 -0.007 0.000 0.295 53 V C 0.580 176.689 176.094 0.026 0.000 1.035 53 V CA -0.719 61.570 62.300 -0.018 0.000 0.896 53 V CB 1.795 33.595 31.823 -0.039 0.000 0.986 53 V HN 0.295 nan 8.190 nan 0.000 0.447 54 I N 6.183 126.794 120.570 0.067 0.000 2.339 54 I HA 0.542 4.708 4.170 -0.007 0.000 0.290 54 I C -0.337 175.879 176.117 0.165 0.000 0.994 54 I CA -0.419 60.943 61.300 0.103 0.000 1.191 54 I CB 1.357 39.407 38.000 0.083 0.000 1.343 54 I HN 0.580 nan 8.210 nan 0.000 0.458 55 I N 5.354 126.029 120.570 0.175 0.000 2.466 55 I HA 0.598 4.764 4.170 -0.007 0.000 0.289 55 I C -1.440 174.761 176.117 0.138 0.000 1.026 55 I CA -0.715 60.700 61.300 0.191 0.000 1.078 55 I CB 1.796 39.861 38.000 0.108 0.000 1.249 55 I HN 0.440 nan 8.210 nan 0.000 0.429 56 L N 6.899 128.228 121.223 0.177 0.000 2.325 56 L HA 0.667 5.003 4.340 -0.007 0.000 0.278 56 L C -0.571 176.361 176.870 0.104 0.000 1.023 56 L CA -0.742 54.161 54.840 0.105 0.000 0.811 56 L CB 2.136 44.253 42.059 0.098 0.000 1.249 56 L HN 0.585 nan 8.230 nan 0.000 0.431 57 I N 1.595 122.187 120.570 0.037 0.000 2.512 57 I HA 0.266 4.432 4.170 -0.007 0.000 0.287 57 I C -0.784 175.363 176.117 0.049 0.000 1.069 57 I CA -0.553 60.796 61.300 0.082 0.000 1.056 57 I CB 2.363 40.396 38.000 0.054 0.000 1.229 57 I HN 0.493 nan 8.210 nan 0.000 0.429 58 E N 5.680 125.927 120.200 0.078 0.000 2.146 58 E HA 0.424 4.770 4.350 -0.007 0.000 0.282 58 E C -1.246 175.433 176.600 0.132 0.000 0.989 58 E CA -0.432 56.005 56.400 0.063 0.000 0.799 58 E CB 1.413 31.148 29.700 0.058 0.000 1.088 58 E HN 0.333 nan 8.360 nan 0.000 0.397 59 V N 5.209 125.182 119.914 0.098 0.000 2.432 59 V HA 0.391 4.507 4.120 -0.007 0.000 0.275 59 V C -0.224 175.922 176.094 0.086 0.000 1.043 59 V CA -0.573 61.789 62.300 0.104 0.000 0.925 59 V CB 1.175 33.050 31.823 0.085 0.000 0.985 59 V HN 0.565 nan 8.190 nan 0.000 0.466 60 K N 2.558 123.006 120.400 0.080 0.000 2.579 60 K HA 0.489 4.805 4.320 -0.007 0.000 0.250 60 K C -0.564 176.057 176.600 0.036 0.000 0.952 60 K CA 0.068 56.392 56.287 0.062 0.000 0.857 60 K CB 1.884 34.427 32.500 0.072 0.000 1.123 60 K HN 0.646 nan 8.250 nan 0.000 0.433 61 S N 3.077 118.795 115.700 0.030 0.000 2.508 61 S HA 0.611 5.077 4.470 -0.007 0.000 0.284 61 S C -0.680 173.926 174.600 0.009 0.000 1.192 61 S CA -0.656 57.552 58.200 0.014 0.000 1.070 61 S CB 0.322 63.530 63.200 0.014 0.000 1.004 61 S HN 0.426 nan 8.310 nan 0.000 0.493 68 I N 4.409 125.015 120.570 0.059 0.000 2.441 68 I HA 0.234 4.399 4.170 -0.007 0.000 0.287 68 I C -0.512 175.690 176.117 0.141 0.000 1.049 68 I CA -0.479 60.871 61.300 0.083 0.000 1.381 68 I CB 0.512 38.538 38.000 0.043 0.000 1.409 68 I HN 0.527 nan 8.210 nan 0.000 0.523 69 Y N 7.400 127.706 120.300 0.009 0.000 2.442 69 Y HA 0.687 5.229 4.550 -0.013 0.000 0.344 69 Y C -1.050 174.876 175.900 0.043 0.000 0.976 69 Y CA -0.936 57.173 58.100 0.015 0.000 1.040 69 Y CB 1.800 40.264 38.460 0.007 0.000 1.228 69 Y HN 0.448 nan 8.280 nan 0.000 0.451 70 I N 5.211 125.679 120.570 -0.171 0.000 2.571 70 I HA 0.345 4.511 4.170 -0.007 0.000 0.289 70 I C -1.086 174.983 176.117 -0.080 0.000 1.115 70 I CA -0.721 60.572 61.300 -0.011 0.000 1.045 70 I CB 1.382 39.426 38.000 0.073 0.000 1.238 70 I HN 0.594 nan 8.210 nan 0.000 0.424 71 E N 6.373 126.603 120.200 0.050 0.000 2.502 71 E HA -0.091 4.255 4.350 -0.007 0.000 0.261 71 E C 0.695 177.351 176.600 0.093 0.000 0.974 71 E CA 0.224 56.664 56.400 0.067 0.000 0.936 71 E CB 0.939 30.709 29.700 0.117 0.000 0.926 71 E HN 0.627 nan 8.360 nan 0.000 0.459 72 K N 3.549 123.999 120.400 0.083 0.000 2.049 72 K HA -0.305 4.010 4.320 -0.007 0.000 0.219 72 K C 1.363 178.046 176.600 0.138 0.000 1.056 72 K CA 2.260 58.645 56.287 0.163 0.000 0.946 72 K CB 0.023 32.573 32.500 0.084 0.000 0.723 72 K HN 0.459 nan 8.250 nan 0.000 0.453 73 E N -0.199 120.055 120.200 0.089 0.000 2.204 73 E HA -0.218 4.128 4.350 -0.007 0.000 0.194 73 E C 2.197 178.766 176.600 -0.052 0.000 0.989 73 E CA 1.092 57.519 56.400 0.045 0.000 0.824 73 E CB 0.066 29.827 29.700 0.101 0.000 0.756 73 E HN 0.457 nan 8.360 nan 0.000 0.477 74 Q N 0.349 120.170 119.800 0.035 0.000 2.083 74 Q HA -0.111 4.225 4.340 -0.007 0.000 0.198 74 Q C 2.076 178.035 176.000 -0.068 0.000 0.969 74 Q CA 1.186 56.992 55.803 0.005 0.000 0.838 74 Q CB -0.038 28.776 28.738 0.128 0.000 0.900 74 Q HN 0.209 nan 8.270 nan 0.000 0.436 75 A N 1.250 124.089 122.820 0.033 0.000 1.877 75 A HA -0.215 4.101 4.320 -0.007 0.000 0.216 75 A C 1.802 179.348 177.584 -0.063 0.000 1.186 75 A CA 1.661 53.740 52.037 0.069 0.000 0.620 75 A CB -0.587 18.428 19.000 0.025 0.000 0.822 75 A HN 0.563 nan 8.150 nan 0.000 0.443 76 E N -0.513 119.626 120.200 -0.103 0.000 2.153 76 E HA -0.099 4.247 4.350 -0.007 0.000 0.194 76 E C 2.058 178.552 176.600 -0.175 0.000 0.988 76 E CA 0.662 56.993 56.400 -0.115 0.000 0.811 76 E CB -0.345 29.325 29.700 -0.050 0.000 0.746 76 E HN 0.613 nan 8.360 nan 0.000 0.466 77 G N 2.444 111.032 108.800 -0.354 0.000 2.433 77 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.216 77 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.216 77 G C 1.748 176.491 174.900 -0.262 0.000 1.186 77 G CA 0.921 45.654 45.100 -0.611 0.000 0.779 77 G HN 0.376 nan 8.290 nan 0.000 0.543 78 I N -2.018 118.416 120.570 -0.227 0.000 2.761 78 I HA 0.208 4.374 4.170 -0.007 0.000 0.261 78 I C 2.538 178.556 176.117 -0.164 0.000 1.198 78 I CA 0.712 61.903 61.300 -0.182 0.000 1.482 78 I CB -0.174 37.641 38.000 -0.309 0.000 1.100 78 I HN 0.008 nan 8.210 nan 0.000 0.445 79 R N 1.179 121.579 120.500 -0.166 0.000 2.075 79 R HA -0.163 4.173 4.340 -0.007 0.000 0.232 79 R C 2.281 178.562 176.300 -0.032 0.000 1.126 79 R CA 1.654 57.690 56.100 -0.108 0.000 0.963 79 R CB -0.144 30.113 30.300 -0.073 0.000 0.858 79 R HN 0.367 nan 8.270 nan 0.000 0.435 80 E N -0.048 120.141 120.200 -0.017 0.000 2.153 80 E HA -0.196 4.150 4.350 -0.007 0.000 0.194 80 E C 1.451 178.079 176.600 0.048 0.000 0.988 80 E CA 1.172 57.577 56.400 0.008 0.000 0.811 80 E CB -0.260 29.446 29.700 0.009 0.000 0.746 80 E HN 0.285 nan 8.360 nan 0.000 0.466 81 F N 0.462 120.374 119.950 -0.064 0.000 2.146 81 F HA -0.012 4.512 4.527 -0.006 0.000 0.298 81 F C 2.045 177.814 175.800 -0.051 0.000 1.096 81 F CA 1.588 59.562 58.000 -0.044 0.000 1.275 81 F CB -0.713 38.262 39.000 -0.041 0.000 1.008 81 F HN 0.108 nan 8.300 nan 0.000 0.480 82 A N 0.406 123.360 122.820 0.223 0.000 1.877 82 A HA -0.253 4.062 4.320 -0.007 0.000 0.216 82 A C 2.344 179.931 177.584 0.005 0.000 1.186 82 A CA 1.990 54.094 52.037 0.113 0.000 0.620 82 A CB -0.947 18.070 19.000 0.028 0.000 0.822 82 A HN 0.461 nan 8.150 nan 0.000 0.443 83 K N -1.109 119.283 120.400 -0.013 0.000 2.057 83 K HA -0.192 4.124 4.320 -0.007 0.000 0.207 83 K C 2.257 178.820 176.600 -0.062 0.000 1.049 83 K CA 1.206 57.475 56.287 -0.030 0.000 0.931 83 K CB -0.124 32.362 32.500 -0.024 0.000 0.714 83 K HN 0.203 nan 8.250 nan 0.000 0.440 84 R N 0.662 121.100 120.500 -0.102 0.000 2.073 84 R HA -0.086 4.250 4.340 -0.007 0.000 0.234 84 R C 2.543 178.738 176.300 -0.175 0.000 1.134 84 R CA 1.784 57.797 56.100 -0.145 0.000 0.952 84 R CB -1.104 29.075 30.300 -0.203 0.000 0.850 84 R HN 0.445 nan 8.270 nan 0.000 0.433 85 S N -0.837 114.718 115.700 -0.242 0.000 2.419 85 S HA -0.038 4.428 4.470 -0.007 0.000 0.233 85 S C 1.539 176.089 174.600 -0.083 0.000 1.016 85 S CA 1.199 59.279 58.200 -0.200 0.000 0.974 85 S CB -0.257 62.816 63.200 -0.213 0.000 0.786 85 S HN 0.540 nan 8.310 nan 0.000 0.492 86 G N 0.583 109.353 108.800 -0.051 0.000 2.148 86 G HA2 -0.087 3.869 3.960 -0.007 0.000 0.254 86 G HA3 -0.087 3.869 3.960 -0.007 0.000 0.254 86 G C 0.348 175.257 174.900 0.015 0.000 0.981 86 G CA 0.112 45.202 45.100 -0.017 0.000 0.670 86 G HN 1.108 nan 8.290 nan 0.000 0.528 87 G N -0.916 107.904 108.800 0.033 0.000 2.528 87 G HA2 0.562 4.518 3.960 -0.007 0.000 0.289 87 G HA3 0.562 4.518 3.960 -0.007 0.000 0.289 87 G C -0.258 174.708 174.900 0.110 0.000 1.192 87 G CA -0.516 44.635 45.100 0.085 0.000 0.921 87 G HN 0.201 nan 8.290 nan 0.000 0.512 88 E N 0.159 120.469 120.200 0.184 0.000 2.089 88 E HA 0.169 4.515 4.350 -0.007 0.000 0.284 88 E C -0.797 175.953 176.600 0.250 0.000 1.023 88 E CA -0.581 55.954 56.400 0.225 0.000 0.819 88 E CB 2.036 32.021 29.700 0.475 0.000 1.076 88 E HN 0.187 nan 8.360 nan 0.000 0.396 89 L N 4.555 125.805 121.223 0.044 0.000 2.276 89 L HA 0.425 4.761 4.340 -0.007 0.000 0.286 89 L C -1.271 175.566 176.870 -0.054 0.000 1.061 89 L CA -0.012 54.844 54.840 0.026 0.000 0.807 89 L CB 0.060 42.047 42.059 -0.118 0.000 1.177 89 L HN 0.259 nan 8.230 nan 0.000 0.429 90 F N 4.411 124.408 119.950 0.078 0.000 2.620 90 F HA 0.551 5.072 4.527 -0.010 0.000 0.320 90 F C -0.692 175.260 175.800 0.252 0.000 1.069 90 F CA -0.845 57.255 58.000 0.167 0.000 0.953 90 F CB 1.616 40.685 39.000 0.115 0.000 1.322 90 F HN 0.183 nan 8.300 nan 0.000 0.479 91 L N 1.552 123.082 121.223 0.512 0.000 2.280 91 L HA 0.684 5.019 4.340 -0.007 0.000 0.287 91 L C -0.045 177.042 176.870 0.361 0.000 1.023 91 L CA -0.334 54.742 54.840 0.393 0.000 0.819 91 L CB 0.923 43.140 42.059 0.264 0.000 1.212 91 L HN 0.639 nan 8.230 nan 0.000 0.420 92 G N 5.006 114.000 108.800 0.325 0.000 2.428 92 G HA2 0.540 4.496 3.960 -0.007 0.000 0.320 92 G HA3 0.540 4.496 3.960 -0.007 0.000 0.320 92 G C -1.121 173.790 174.900 0.019 0.000 1.098 92 G CA -0.269 44.993 45.100 0.271 0.000 0.984 92 G HN 0.400 nan 8.290 nan 0.000 0.444 93 V N 2.661 122.473 119.914 -0.171 0.000 2.417 93 V HA 0.409 4.524 4.120 -0.007 0.000 0.291 93 V C -0.065 175.942 176.094 -0.146 0.000 1.024 93 V CA -1.108 61.126 62.300 -0.110 0.000 0.861 93 V CB 1.752 33.531 31.823 -0.075 0.000 0.985 93 V HN 0.668 nan 8.190 nan 0.000 0.436 94 K N 5.737 126.094 120.400 -0.071 0.000 2.299 94 K HA 0.541 4.857 4.320 -0.007 0.000 0.268 94 K C -0.813 175.759 176.600 -0.047 0.000 1.075 94 K CA -0.083 56.168 56.287 -0.059 0.000 0.936 94 K CB 0.104 32.589 32.500 -0.025 0.000 1.228 94 K HN 0.621 nan 8.250 nan 0.000 0.454 95 L N 5.817 127.006 121.223 -0.056 0.000 2.468 95 L HA 0.364 4.700 4.340 -0.007 0.000 0.254 95 L C -1.308 175.540 176.870 -0.036 0.000 1.171 95 L CA -2.375 52.441 54.840 -0.041 0.000 0.809 95 L CB 0.495 42.529 42.059 -0.043 0.000 1.155 95 L HN 0.497 nan 8.230 nan 0.000 0.473 96 P HA -0.199 nan 4.420 nan 0.000 0.218 96 P C 0.328 177.609 177.300 -0.032 0.000 1.154 96 P CA 1.619 64.703 63.100 -0.027 0.000 0.872 96 P CB 0.199 31.886 31.700 -0.022 0.000 0.790 97 K N -1.939 118.443 120.400 -0.031 0.000 2.592 97 K HA 0.342 4.658 4.320 -0.007 0.000 0.203 97 K C 0.256 176.838 176.600 -0.031 0.000 1.070 97 K CA -0.044 56.225 56.287 -0.030 0.000 1.062 97 K CB 0.116 32.602 32.500 -0.023 0.000 0.814 97 K HN 0.235 nan 8.250 nan 0.000 0.502 98 M N -1.936 117.641 119.600 -0.038 0.000 2.732 98 M HA 0.484 4.960 4.480 -0.007 0.000 0.272 98 M C -1.990 174.272 176.300 -0.064 0.000 1.203 98 M CA -1.255 54.021 55.300 -0.040 0.000 0.841 98 M CB 1.576 34.154 32.600 -0.037 0.000 1.685 98 M HN -0.134 nan 8.290 nan 0.000 0.492 99 L N 2.134 123.313 121.223 -0.074 0.000 2.349 99 L HA 0.782 5.118 4.340 -0.007 0.000 0.278 99 L C -1.330 175.363 176.870 -0.296 0.000 0.996 99 L CA -0.024 54.722 54.840 -0.157 0.000 0.825 99 L CB 1.441 43.475 42.059 -0.042 0.000 1.243 99 L HN 0.765 nan 8.230 nan 0.000 0.412 100 R N 3.988 124.195 120.500 -0.488 0.000 2.867 100 R HA 0.626 4.962 4.340 -0.007 0.000 0.268 100 R C -1.682 174.064 176.300 -0.924 0.000 1.014 100 R CA -0.650 55.145 56.100 -0.510 0.000 0.946 100 R CB 1.680 31.851 30.300 -0.214 0.000 1.208 100 R HN 0.475 nan 8.270 nan 0.000 0.477 101 F N 1.770 121.742 119.950 0.037 0.000 2.536 101 F HA 0.528 5.056 4.527 0.002 0.000 0.322 101 F C 0.233 176.121 175.800 0.147 0.000 1.144 101 F CA -0.928 57.120 58.000 0.080 0.000 0.924 101 F CB 1.312 40.301 39.000 -0.018 0.000 1.181 101 F HN 0.333 nan 8.300 nan 0.000 0.438 102 I N -0.152 120.613 120.570 0.325 0.000 2.608 102 I HA 0.659 4.824 4.170 -0.007 0.000 0.295 102 I C -0.444 175.767 176.117 0.156 0.000 1.049 102 I CA -1.409 60.008 61.300 0.196 0.000 1.063 102 I CB 1.843 39.881 38.000 0.064 0.000 1.248 102 I HN 0.235 nan 8.210 nan 0.000 0.424 103 K N 2.753 123.100 120.400 -0.088 0.000 2.485 103 K HA 0.053 4.369 4.320 -0.007 0.000 0.277 103 K C 0.247 176.760 176.600 -0.145 0.000 0.990 103 K CA 0.348 56.391 56.287 -0.408 0.000 0.994 103 K CB 0.173 32.451 32.500 -0.370 0.000 0.906 103 K HN 0.620 nan 8.250 nan 0.000 0.488 104 F N 2.521 122.306 119.950 -0.275 0.000 2.269 104 F HA -0.190 4.336 4.527 -0.002 0.000 0.301 104 F C 1.224 176.939 175.800 -0.142 0.000 1.082 104 F CA 1.657 59.569 58.000 -0.148 0.000 1.360 104 F CB 0.171 39.093 39.000 -0.131 0.000 1.041 104 F HN 0.703 nan 8.300 nan 0.000 0.512 105 D N -0.248 120.115 120.400 -0.062 0.000 2.265 105 D HA -0.185 4.450 4.640 -0.007 0.000 0.208 105 D C 2.132 178.357 176.300 -0.125 0.000 0.977 105 D CA 0.912 54.856 54.000 -0.092 0.000 0.871 105 D CB -0.198 40.558 40.800 -0.074 0.000 0.925 105 D HN 0.285 nan 8.370 nan 0.000 0.485 106 M N 0.255 119.771 119.600 -0.140 0.000 2.557 106 M HA 0.017 4.493 4.480 -0.007 0.000 0.259 106 M C 0.727 176.947 176.300 -0.132 0.000 1.086 106 M CA 0.181 55.413 55.300 -0.113 0.000 1.096 106 M CB -0.710 31.837 32.600 -0.088 0.000 1.424 106 M HN -0.037 nan 8.290 nan 0.000 0.488 107 L N 1.210 122.297 121.223 -0.228 0.000 2.455 107 L HA 0.013 4.349 4.340 -0.007 0.000 0.272 107 L C 0.368 177.211 176.870 -0.045 0.000 1.174 107 L CA 0.039 54.758 54.840 -0.202 0.000 0.869 107 L CB 0.199 42.012 42.059 -0.410 0.000 1.130 107 L HN 0.003 nan 8.230 nan 0.000 0.474 108 R N 2.359 122.854 120.500 -0.008 0.000 2.474 108 R HA 0.289 4.625 4.340 -0.007 0.000 0.295 108 R C -0.476 175.816 176.300 -0.013 0.000 0.980 108 R CA -0.567 55.543 56.100 0.017 0.000 0.934 108 R CB 1.154 31.443 30.300 -0.018 0.000 1.101 108 R HN 0.481 nan 8.270 nan 0.000 0.469 109 Q N 1.056 120.823 119.800 -0.054 0.000 2.373 109 Q HA 0.156 4.491 4.340 -0.007 0.000 0.255 109 Q C -0.344 175.500 176.000 -0.260 0.000 0.980 109 Q CA -0.033 55.549 55.803 -0.367 0.000 0.882 109 Q CB 0.802 29.334 28.738 -0.344 0.000 1.249 109 Q HN 0.789 nan 8.270 nan 0.000 0.438 110 T N -0.289 114.068 114.554 -0.328 0.000 2.912 110 T HA 0.228 4.574 4.350 -0.007 0.000 0.280 110 T C 0.680 175.303 174.700 -0.128 0.000 0.989 110 T CA -0.600 61.401 62.100 -0.164 0.000 0.995 110 T CB 1.076 69.885 68.868 -0.099 0.000 1.077 110 T HN 0.710 nan 8.240 nan 0.000 0.531 111 E N 0.528 120.692 120.200 -0.060 0.000 2.204 111 E HA -0.000 4.345 4.350 -0.007 0.000 0.194 111 E C 2.138 178.714 176.600 -0.040 0.000 0.989 111 E CA 0.800 57.173 56.400 -0.044 0.000 0.824 111 E CB -0.466 29.222 29.700 -0.021 0.000 0.756 111 E HN 0.900 nan 8.360 nan 0.000 0.477 112 G N -0.192 108.593 108.800 -0.025 0.000 2.744 112 G HA2 0.039 3.995 3.960 -0.007 0.000 0.211 112 G HA3 0.039 3.995 3.960 -0.007 0.000 0.211 112 G C 1.085 175.954 174.900 -0.052 0.000 1.143 112 G CA 0.416 45.512 45.100 -0.008 0.000 0.788 112 G HN 0.412 nan 8.290 nan 0.000 0.534 113 G N -0.778 107.946 108.800 -0.126 0.000 2.176 113 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.232 113 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.232 113 G C 0.341 175.030 174.900 -0.352 0.000 0.986 113 G CA 0.203 45.188 45.100 -0.191 0.000 0.643 113 G HN 0.540 nan 8.290 nan 0.000 0.522 114 N N -0.741 117.725 118.700 -0.392 0.000 2.443 114 N HA 0.718 5.454 4.740 -0.007 0.000 0.294 114 N C -0.628 174.300 175.510 -0.970 0.000 1.289 114 N CA 0.060 52.776 53.050 -0.557 0.000 0.966 114 N CB 0.280 38.403 38.487 -0.607 0.000 1.122 114 N HN 0.190 nan 8.380 nan 0.000 0.569 115 Y N -0.719 119.331 120.300 -0.418 0.000 2.406 115 Y HA 0.707 5.251 4.550 -0.010 0.000 0.340 115 Y C -0.219 175.439 175.900 -0.403 0.000 0.975 115 Y CA -0.833 57.066 58.100 -0.336 0.000 1.056 115 Y CB 1.670 39.971 38.460 -0.265 0.000 1.210 115 Y HN 0.532 nan 8.280 nan 0.000 0.448 116 A N 2.390 125.120 122.820 -0.149 0.000 2.583 116 A HA 0.899 5.215 4.320 -0.007 0.000 0.289 116 A C -2.207 175.348 177.584 -0.048 0.000 1.151 116 A CA -0.708 51.280 52.037 -0.083 0.000 0.695 116 A CB 2.009 21.024 19.000 0.024 0.000 1.290 116 A HN 0.637 nan 8.150 nan 0.000 0.419 117 I N 0.380 120.938 120.570 -0.019 0.000 2.787 117 I HA 0.497 4.663 4.170 -0.007 0.000 0.294 117 I C -1.725 174.391 176.117 -0.002 0.000 1.365 117 I CA -0.461 60.824 61.300 -0.026 0.000 1.029 117 I CB 2.182 40.148 38.000 -0.057 0.000 1.313 117 I HN 0.856 nan 8.210 nan 0.000 0.431 118 D N 5.647 126.045 120.400 -0.003 0.000 2.312 118 D HA 0.325 4.961 4.640 -0.007 0.000 0.248 118 D C 1.103 177.400 176.300 -0.006 0.000 1.086 118 D CA -0.475 53.525 54.000 0.001 0.000 0.948 118 D CB 0.712 41.513 40.800 0.000 0.000 1.162 118 D HN 0.520 nan 8.370 nan 0.000 0.446 119 L N -1.333 119.887 121.223 -0.005 0.000 2.275 119 L HA 0.045 4.381 4.340 -0.007 0.000 0.215 119 L C 1.453 178.314 176.870 -0.014 0.000 1.119 119 L CA 1.372 56.205 54.840 -0.012 0.000 0.790 119 L CB -1.075 40.977 42.059 -0.012 0.000 0.919 119 L HN 0.230 nan 8.230 nan 0.000 0.443 120 E N 0.803 120.997 120.200 -0.011 0.000 2.051 120 E HA -0.141 4.205 4.350 -0.007 0.000 0.192 120 E C 2.213 178.807 176.600 -0.010 0.000 0.991 120 E CA 2.041 58.435 56.400 -0.010 0.000 0.799 120 E CB -1.010 28.685 29.700 -0.007 0.000 0.748 120 E HN 0.607 nan 8.360 nan 0.000 0.449 121 T N 0.401 114.948 114.554 -0.011 0.000 2.720 121 T HA -0.130 4.216 4.350 -0.007 0.000 0.268 121 T C 2.025 176.717 174.700 -0.012 0.000 1.037 121 T CA 1.354 63.447 62.100 -0.011 0.000 1.144 121 T CB -0.395 68.463 68.868 -0.016 0.000 0.864 121 T HN -0.031 nan 8.240 nan 0.000 0.444 122 V N 1.683 121.587 119.914 -0.018 0.000 2.343 122 V HA -0.192 3.924 4.120 -0.007 0.000 0.247 122 V C 2.496 178.572 176.094 -0.031 0.000 1.051 122 V CA 1.660 63.945 62.300 -0.025 0.000 1.036 122 V CB -0.692 31.110 31.823 -0.035 0.000 0.654 122 V HN 0.559 nan 8.190 nan 0.000 0.451 123 E N 0.077 120.261 120.200 -0.027 0.000 2.097 123 E HA -0.290 4.056 4.350 -0.007 0.000 0.196 123 E C 2.172 178.763 176.600 -0.015 0.000 1.000 123 E CA 1.408 57.794 56.400 -0.025 0.000 0.804 123 E CB -0.181 29.508 29.700 -0.018 0.000 0.740 123 E HN 0.495 nan 8.360 nan 0.000 0.454 124 K N 1.053 121.450 120.400 -0.006 0.000 2.487 124 K HA 0.005 4.321 4.320 -0.007 0.000 0.192 124 K C 0.899 177.507 176.600 0.013 0.000 1.027 124 K CA 0.106 56.396 56.287 0.004 0.000 1.054 124 K CB 0.102 32.605 32.500 0.006 0.000 0.824 124 K HN 0.055 nan 8.250 nan 0.000 0.510 125 G N 1.411 110.216 108.800 0.009 0.000 2.647 125 G HA2 0.052 4.007 3.960 -0.007 0.000 0.271 125 G HA3 0.052 4.007 3.960 -0.007 0.000 0.271 125 G C 0.126 175.055 174.900 0.047 0.000 1.300 125 G CA -0.534 44.584 45.100 0.031 0.000 0.997 125 G HN 0.283 nan 8.290 nan 0.000 0.533 126 M N -0.609 119.050 119.600 0.098 0.000 2.250 126 M HA 0.452 4.928 4.480 -0.007 0.000 0.344 126 M C -0.210 176.184 176.300 0.157 0.000 1.150 126 M CA -0.233 55.142 55.300 0.126 0.000 1.147 126 M CB 1.054 33.743 32.600 0.149 0.000 1.498 126 M HN 0.415 nan 8.290 nan 0.000 0.461 127 E N 1.028 121.309 120.200 0.136 0.000 2.345 127 E HA 0.098 4.443 4.350 -0.007 0.000 0.259 127 E C 0.539 177.302 176.600 0.272 0.000 1.117 127 E CA -0.693 55.795 56.400 0.147 0.000 0.913 127 E CB 1.076 30.831 29.700 0.091 0.000 1.057 127 E HN 0.649 nan 8.360 nan 0.000 0.432 128 L N 1.730 123.148 121.223 0.324 0.000 2.021 128 L HA -0.262 4.074 4.340 -0.007 0.000 0.215 128 L C 1.967 178.855 176.870 0.030 0.000 1.074 128 L CA 2.034 57.023 54.840 0.247 0.000 0.760 128 L CB -0.464 41.696 42.059 0.168 0.000 0.889 128 L HN 0.576 nan 8.230 nan 0.000 0.433 129 E N -0.574 119.657 120.200 0.052 0.000 2.204 129 E HA -0.172 4.174 4.350 -0.007 0.000 0.194 129 E C 1.852 178.479 176.600 0.044 0.000 0.989 129 E CA 1.133 57.550 56.400 0.029 0.000 0.824 129 E CB -0.132 29.591 29.700 0.038 0.000 0.756 129 E HN 0.562 nan 8.360 nan 0.000 0.477 130 D N -0.412 120.030 120.400 0.071 0.000 2.183 130 D HA -0.120 4.516 4.640 -0.007 0.000 0.203 130 D C 1.915 178.274 176.300 0.099 0.000 0.969 130 D CA 0.421 54.475 54.000 0.090 0.000 0.842 130 D CB -0.082 40.779 40.800 0.101 0.000 0.957 130 D HN 0.169 nan 8.370 nan 0.000 0.484 131 L N 1.061 122.303 121.223 0.031 0.000 2.046 131 L HA -0.147 4.189 4.340 -0.007 0.000 0.208 131 L C 2.239 179.116 176.870 0.012 0.000 1.077 131 L CA 1.362 56.157 54.840 -0.075 0.000 0.747 131 L CB -0.576 41.230 42.059 -0.421 0.000 0.896 131 L HN -0.169 nan 8.230 nan 0.000 0.432 132 V N 0.230 120.133 119.914 -0.019 0.000 2.287 132 V HA -0.308 3.808 4.120 -0.007 0.000 0.248 132 V C 2.752 178.915 176.094 0.114 0.000 1.053 132 V CA 2.237 64.587 62.300 0.083 0.000 1.027 132 V CB -0.733 31.129 31.823 0.065 0.000 0.646 132 V HN 0.479 nan 8.190 nan 0.000 0.447 133 R N -1.167 119.389 120.500 0.092 0.000 2.120 133 R HA -0.192 4.144 4.340 -0.007 0.000 0.234 133 R C 2.309 178.661 176.300 0.086 0.000 1.123 133 R CA 1.844 57.991 56.100 0.078 0.000 0.975 133 R CB -0.546 29.800 30.300 0.077 0.000 0.866 133 R HN 0.674 nan 8.270 nan 0.000 0.446 134 Y N 1.377 121.698 120.300 0.036 0.000 2.181 134 Y HA -0.199 4.349 4.550 -0.003 0.000 0.288 134 Y C 2.032 177.969 175.900 0.062 0.000 1.146 134 Y CA 1.163 59.297 58.100 0.057 0.000 1.164 134 Y CB -0.191 38.312 38.460 0.071 0.000 0.982 134 Y HN -0.258 nan 8.280 nan 0.000 0.515 135 V N 0.861 120.742 119.914 -0.056 0.000 2.358 135 V HA -0.265 3.851 4.120 -0.007 0.000 0.246 135 V C 2.141 178.159 176.094 -0.128 0.000 1.047 135 V CA 2.219 64.464 62.300 -0.092 0.000 1.035 135 V CB -0.633 31.280 31.823 0.150 0.000 0.658 135 V HN 0.417 nan 8.190 nan 0.000 0.452 136 E N 0.914 121.074 120.200 -0.066 0.000 2.118 136 E HA -0.220 4.126 4.350 -0.007 0.000 0.195 136 E C 2.377 178.918 176.600 -0.098 0.000 0.992 136 E CA 1.718 58.075 56.400 -0.071 0.000 0.804 136 E CB -0.267 29.415 29.700 -0.031 0.000 0.741 136 E HN 0.768 nan 8.360 nan 0.000 0.458 137 S N 1.144 116.767 115.700 -0.128 0.000 2.368 137 S HA -0.127 4.339 4.470 -0.007 0.000 0.225 137 S C 1.857 176.359 174.600 -0.163 0.000 1.030 137 S CA 0.725 58.847 58.200 -0.129 0.000 0.999 137 S CB -0.080 63.043 63.200 -0.128 0.000 0.844 137 S HN 0.038 nan 8.310 nan 0.000 0.459 138 K N 1.183 121.428 120.400 -0.258 0.000 2.147 138 K HA 0.126 4.442 4.320 -0.007 0.000 0.205 138 K C 2.084 178.612 176.600 -0.120 0.000 1.049 138 K CA 1.106 57.271 56.287 -0.205 0.000 0.936 138 K CB -0.514 31.840 32.500 -0.244 0.000 0.722 138 K HN 0.526 nan 8.250 nan 0.000 0.446 139 I N 0.629 121.130 120.570 -0.116 0.000 2.286 139 I HA -0.223 3.943 4.170 -0.007 0.000 0.245 139 I C 2.205 178.279 176.117 -0.071 0.000 1.104 139 I CA 0.748 61.994 61.300 -0.090 0.000 1.397 139 I CB -0.288 37.653 38.000 -0.100 0.000 1.072 139 I HN 0.012 nan 8.210 nan 0.000 0.417 140 S N 0.829 116.487 115.700 -0.069 0.000 2.359 140 S HA -0.232 4.234 4.470 -0.007 0.000 0.223 140 S C 2.045 176.618 174.600 -0.045 0.000 1.039 140 S CA 1.504 59.674 58.200 -0.051 0.000 1.042 140 S CB -0.413 62.760 63.200 -0.045 0.000 0.915 140 S HN 0.359 nan 8.310 nan 0.000 0.439 141 R N 0.525 120.995 120.500 -0.049 0.000 2.200 141 R HA -0.067 4.269 4.340 -0.007 0.000 0.234 141 R C 2.225 178.504 176.300 -0.035 0.000 1.127 141 R CA 1.498 57.575 56.100 -0.038 0.000 0.989 141 R CB -0.655 29.621 30.300 -0.040 0.000 0.869 141 R HN 0.376 nan 8.270 nan 0.000 0.459 142 T N 1.177 115.706 114.554 -0.042 0.000 2.881 142 T HA -0.053 4.293 4.350 -0.007 0.000 0.270 142 T C 1.522 176.203 174.700 -0.031 0.000 1.068 142 T CA 0.805 62.883 62.100 -0.037 0.000 1.131 142 T CB 0.006 68.847 68.868 -0.045 0.000 0.871 142 T HN 0.213 nan 8.240 nan 0.000 0.479 143 L N 0.863 122.067 121.223 -0.032 0.000 2.610 143 L HA 0.073 4.409 4.340 -0.007 0.000 0.232 143 L C 0.812 177.669 176.870 -0.021 0.000 1.149 143 L CA 0.686 55.510 54.840 -0.027 0.000 0.872 143 L CB -0.216 41.827 42.059 -0.027 0.000 0.992 143 L HN 0.157 nan 8.230 nan 0.000 0.447 144 D N 0.177 120.565 120.400 -0.020 0.000 2.643 144 D HA 0.178 4.814 4.640 -0.007 0.000 0.244 144 D C 0.328 176.619 176.300 -0.014 0.000 1.257 144 D CA 0.305 54.295 54.000 -0.016 0.000 0.831 144 D CB 0.729 41.521 40.800 -0.014 0.000 1.043 144 D HN 0.289 nan 8.370 nan 0.000 0.488 145 S N 0.000 115.691 115.700 -0.015 0.000 2.498 145 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 145 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 145 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517