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 2pi2_1_D DATA FIRST_RESID 43 DATA SEQUENCE AQHIVPCTIS QLLSATLVDE VFRIGNVEIS QVTIVGIIRH AEKAPTNIVY DATA SEQUENCE KIDDMTAAPM DVRQWVXXXX XXXXXTVVPP ETYVKVAGHL RSFQNKKSLV DATA SEQUENCE AFKIMPLEDM NEFTTHILEV INAHMVLSKA NS 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.497 177.584 -0.145 0.000 1.274 43 A CA 0.000 51.891 52.037 -0.244 0.000 0.836 43 A CB 0.000 18.873 19.000 -0.212 0.000 0.831 44 Q N 1.752 121.464 119.800 -0.147 0.000 2.382 44 Q HA 0.369 4.709 4.340 0.000 0.000 0.229 44 Q C -0.397 175.478 176.000 -0.207 0.000 1.006 44 Q CA -0.074 55.578 55.803 -0.251 0.000 0.916 44 Q CB 0.262 28.942 28.738 -0.098 0.000 1.235 44 Q HN 0.581 nan 8.270 nan 0.000 0.512 45 H N 2.173 121.253 119.070 0.018 0.000 2.629 45 H HA 0.201 4.757 4.556 0.000 0.000 0.357 45 H C -0.247 175.091 175.328 0.016 0.000 1.121 45 H CA -0.040 56.014 56.048 0.010 0.000 1.406 45 H CB 0.361 30.116 29.762 -0.012 0.000 1.456 45 H HN 0.565 nan 8.280 nan 0.000 0.579 46 I N 3.293 123.952 120.570 0.148 0.000 2.329 46 I HA 0.001 4.171 4.170 0.000 0.000 0.295 46 I C 0.105 176.271 176.117 0.081 0.000 1.109 46 I CA -0.230 61.129 61.300 0.099 0.000 1.297 46 I CB 0.185 38.245 38.000 0.101 0.000 1.433 46 I HN 0.080 nan 8.210 nan 0.000 0.509 47 V N 9.125 129.075 119.914 0.060 0.000 2.432 47 V HA 0.266 4.386 4.120 0.000 0.000 0.275 47 V C -1.905 174.222 176.094 0.056 0.000 1.043 47 V CA -1.729 60.577 62.300 0.009 0.000 0.925 47 V CB 1.038 32.829 31.823 -0.053 0.000 0.985 47 V HN 0.551 nan 8.190 nan 0.000 0.466 48 P HA 0.289 nan 4.420 nan 0.000 0.276 48 P C -0.764 176.628 177.300 0.152 0.000 1.235 48 P CA -0.110 63.038 63.100 0.079 0.000 0.772 48 P CB 0.823 32.427 31.700 -0.160 0.000 0.871 49 C N 1.764 121.190 119.300 0.210 0.000 3.080 49 C HA 0.665 5.125 4.460 0.000 0.000 0.307 49 C C 0.598 175.680 174.990 0.153 0.000 1.311 49 C CA -0.211 58.911 59.018 0.174 0.000 1.533 49 C CB 2.137 29.974 27.740 0.161 0.000 1.970 49 C HN 0.652 nan 8.230 nan 0.000 0.467 50 T N -1.258 113.315 114.554 0.032 0.000 2.934 50 T HA 0.520 4.871 4.350 0.000 0.000 0.283 50 T C 1.039 175.751 174.700 0.020 0.000 1.005 50 T CA -0.490 61.636 62.100 0.044 0.000 1.041 50 T CB 0.533 69.398 68.868 -0.006 0.000 1.042 50 T HN 0.483 nan 8.240 nan 0.000 0.505 51 I N 1.464 122.046 120.570 0.021 0.000 2.264 51 I HA -0.229 3.941 4.170 0.000 0.000 0.248 51 I C 2.957 179.067 176.117 -0.012 0.000 1.111 51 I CA 1.777 63.077 61.300 -0.000 0.000 1.382 51 I CB -0.514 37.486 38.000 -0.001 0.000 1.060 51 I HN 0.909 nan 8.210 nan 0.000 0.418 52 S N 0.407 116.100 115.700 -0.012 0.000 2.387 52 S HA -0.311 4.159 4.470 0.000 0.000 0.230 52 S C 1.913 176.495 174.600 -0.029 0.000 1.035 52 S CA 1.360 59.548 58.200 -0.019 0.000 1.014 52 S CB -0.642 62.546 63.200 -0.019 0.000 0.836 52 S HN 0.526 nan 8.310 nan 0.000 0.466 53 Q N 0.965 120.737 119.800 -0.046 0.000 2.050 53 Q HA 0.068 4.408 4.340 0.000 0.000 0.202 53 Q C 2.380 178.366 176.000 -0.024 0.000 0.980 53 Q CA 1.620 57.392 55.803 -0.052 0.000 0.840 53 Q CB -0.486 28.184 28.738 -0.114 0.000 0.898 53 Q HN 0.575 nan 8.270 nan 0.000 0.424 54 L N 0.268 121.472 121.223 -0.032 0.000 2.083 54 L HA -0.205 4.136 4.340 0.000 0.000 0.209 54 L C 2.227 179.050 176.870 -0.079 0.000 1.083 54 L CA 0.909 55.707 54.840 -0.070 0.000 0.752 54 L CB -0.444 41.571 42.059 -0.073 0.000 0.899 54 L HN 0.262 nan 8.230 nan 0.000 0.433 55 L N -1.124 120.074 121.223 -0.041 0.000 2.156 55 L HA -0.101 4.240 4.340 0.000 0.000 0.208 55 L C 2.464 179.333 176.870 -0.002 0.000 1.095 55 L CA 0.735 55.561 54.840 -0.023 0.000 0.770 55 L CB -0.313 41.739 42.059 -0.012 0.000 0.914 55 L HN 0.149 nan 8.230 nan 0.000 0.439 56 S N -0.122 115.579 115.700 0.001 0.000 2.496 56 S HA 0.158 4.628 4.470 0.000 0.000 0.224 56 S C 1.102 175.730 174.600 0.047 0.000 0.996 56 S CA 0.163 58.376 58.200 0.021 0.000 0.927 56 S CB -0.184 63.023 63.200 0.012 0.000 0.774 56 S HN 0.366 nan 8.310 nan 0.000 0.524 57 A N 2.809 125.655 122.820 0.043 0.000 2.565 57 A HA 0.339 4.659 4.320 0.000 0.000 0.237 57 A C 0.770 178.464 177.584 0.183 0.000 1.053 57 A CA 0.121 52.220 52.037 0.103 0.000 0.755 57 A CB -0.119 18.899 19.000 0.031 0.000 0.980 57 A HN 0.374 nan 8.150 nan 0.000 0.506 58 T N 0.961 115.641 114.554 0.210 0.000 2.795 58 T HA 0.507 4.858 4.350 0.000 0.000 0.282 58 T C -0.434 174.405 174.700 0.232 0.000 0.980 58 T CA -0.667 61.548 62.100 0.191 0.000 1.012 58 T CB 0.989 69.923 68.868 0.110 0.000 0.936 58 T HN 0.676 nan 8.240 nan 0.000 0.457 59 L N 4.664 125.987 121.223 0.166 0.000 2.261 59 L HA 0.641 4.982 4.340 0.000 0.000 0.289 59 L C -1.018 175.803 176.870 -0.082 0.000 1.059 59 L CA -0.337 54.437 54.840 -0.111 0.000 0.816 59 L CB 0.653 42.546 42.059 -0.276 0.000 1.191 59 L HN 0.674 nan 8.230 nan 0.000 0.431 60 V N 4.868 124.727 119.914 -0.091 0.000 2.447 60 V HA 0.361 4.481 4.120 0.000 0.000 0.292 60 V C -0.766 175.284 176.094 -0.073 0.000 1.021 60 V CA -0.810 61.457 62.300 -0.055 0.000 0.850 60 V CB 1.402 33.218 31.823 -0.013 0.000 1.005 60 V HN 0.773 nan 8.190 nan 0.000 0.426 61 D N 4.161 124.517 120.400 -0.073 0.000 2.746 61 D HA -0.181 4.459 4.640 0.000 0.000 0.241 61 D C 0.912 177.153 176.300 -0.099 0.000 1.140 61 D CA 1.298 55.257 54.000 -0.070 0.000 0.707 61 D CB -0.467 40.307 40.800 -0.044 0.000 1.034 61 D HN 1.028 nan 8.370 nan 0.000 0.423 62 E N -2.961 117.151 120.200 -0.148 0.000 3.370 62 E HA -0.276 4.074 4.350 0.000 0.000 0.291 62 E C 0.030 176.493 176.600 -0.229 0.000 0.916 62 E CA 1.071 57.358 56.400 -0.188 0.000 0.981 62 E CB -0.731 28.901 29.700 -0.113 0.000 1.498 62 E HN 0.331 nan 8.360 nan 0.000 0.452 63 V N 0.597 120.374 119.914 -0.229 0.000 2.577 63 V HA 0.502 4.622 4.120 0.000 0.000 0.303 63 V C -0.622 175.374 176.094 -0.164 0.000 1.042 63 V CA -0.733 61.471 62.300 -0.161 0.000 0.872 63 V CB 0.960 32.757 31.823 -0.042 0.000 0.998 63 V HN 0.153 nan 8.190 nan 0.000 0.423 64 F N 6.150 126.129 119.950 0.050 0.000 2.412 64 F HA 0.607 5.134 4.527 0.000 0.000 0.348 64 F C 0.898 176.731 175.800 0.055 0.000 1.102 64 F CA -0.066 57.967 58.000 0.055 0.000 1.196 64 F CB 0.954 39.994 39.000 0.066 0.000 1.144 64 F HN 0.298 nan 8.300 nan 0.000 0.541 65 R N 3.785 124.445 120.500 0.268 0.000 2.575 65 R HA 0.550 4.890 4.340 0.000 0.000 0.293 65 R C -1.391 175.002 176.300 0.156 0.000 0.983 65 R CA -0.801 55.401 56.100 0.171 0.000 0.887 65 R CB 2.069 32.437 30.300 0.113 0.000 1.184 65 R HN 0.583 nan 8.270 nan 0.000 0.445 66 I N 3.180 123.836 120.570 0.144 0.000 2.330 66 I HA 0.336 4.506 4.170 0.000 0.000 0.289 66 I C 1.152 177.342 176.117 0.120 0.000 1.001 66 I CA -0.060 61.318 61.300 0.130 0.000 1.193 66 I CB 1.394 39.492 38.000 0.163 0.000 1.345 66 I HN 0.915 nan 8.210 nan 0.000 0.461 67 G N 6.185 115.037 108.800 0.087 0.000 2.611 67 G HA2 -0.400 3.560 3.960 0.000 0.000 0.301 67 G HA3 -0.400 3.560 3.960 0.000 0.000 0.301 67 G C 0.554 175.495 174.900 0.069 0.000 1.233 67 G CA 0.826 45.969 45.100 0.071 0.000 0.993 67 G HN 0.888 nan 8.290 nan 0.000 0.553 68 N N 0.154 118.891 118.700 0.061 0.000 2.280 68 N HA 0.264 5.004 4.740 0.000 0.000 0.192 68 N C 0.458 176.001 175.510 0.054 0.000 1.109 68 N CA 0.862 53.943 53.050 0.052 0.000 0.855 68 N CB 0.302 38.812 38.487 0.038 0.000 0.974 68 N HN 0.673 nan 8.380 nan 0.000 0.482 69 V N 2.267 122.221 119.914 0.067 0.000 2.432 69 V HA 0.113 4.233 4.120 0.000 0.000 0.271 69 V C 0.487 176.626 176.094 0.076 0.000 1.046 69 V CA -0.972 61.360 62.300 0.052 0.000 0.945 69 V CB 0.611 32.446 31.823 0.019 0.000 0.992 69 V HN 0.360 nan 8.190 nan 0.000 0.471 70 E N 5.878 126.122 120.200 0.073 0.000 2.259 70 E HA 0.572 4.922 4.350 0.000 0.000 0.281 70 E C -0.886 175.779 176.600 0.108 0.000 1.027 70 E CA -0.595 55.864 56.400 0.098 0.000 0.838 70 E CB 1.706 31.454 29.700 0.081 0.000 1.066 70 E HN 0.633 nan 8.360 nan 0.000 0.401 71 I N -0.390 120.272 120.570 0.153 0.000 2.647 71 I HA 0.470 4.640 4.170 0.000 0.000 0.295 71 I C 0.065 176.306 176.117 0.208 0.000 1.078 71 I CA -0.514 60.875 61.300 0.148 0.000 1.048 71 I CB 2.235 40.310 38.000 0.124 0.000 1.239 71 I HN 0.555 nan 8.210 nan 0.000 0.421 72 S N 2.862 118.668 115.700 0.176 0.000 3.730 72 S HA 0.273 4.743 4.470 0.000 0.000 0.218 72 S C 0.275 174.964 174.600 0.149 0.000 1.053 72 S CA 0.109 58.451 58.200 0.235 0.000 0.878 72 S CB -0.199 63.151 63.200 0.250 0.000 1.064 72 S HN 0.770 nan 8.310 nan 0.000 0.583 73 Q N 1.859 121.693 119.800 0.058 0.000 2.279 73 Q HA 0.549 4.889 4.340 0.000 0.000 0.256 73 Q C -0.883 175.105 176.000 -0.020 0.000 0.937 73 Q CA -0.359 55.370 55.803 -0.123 0.000 0.933 73 Q CB 1.385 30.050 28.738 -0.121 0.000 1.189 73 Q HN 0.495 nan 8.270 nan 0.000 0.417 74 V N 0.130 120.019 119.914 -0.042 0.000 3.130 74 V HA 0.812 4.932 4.120 0.000 0.000 0.310 74 V C -0.594 175.498 176.094 -0.004 0.000 1.158 74 V CA -0.782 61.525 62.300 0.012 0.000 1.029 74 V CB 1.888 33.728 31.823 0.028 0.000 1.057 74 V HN 0.824 nan 8.190 nan 0.000 0.436 75 T N 0.772 115.365 114.554 0.066 0.000 2.856 75 T HA 0.864 5.214 4.350 0.000 0.000 0.283 75 T C -0.461 174.308 174.700 0.116 0.000 1.008 75 T CA -0.451 61.685 62.100 0.059 0.000 0.997 75 T CB 1.516 70.453 68.868 0.115 0.000 0.992 75 T HN 1.579 nan 8.240 nan 0.000 0.454 76 I N -0.804 119.726 120.570 -0.066 0.000 2.828 76 I HA 0.894 5.064 4.170 0.000 0.000 0.302 76 I C -1.419 174.481 176.117 -0.361 0.000 1.101 76 I CA -1.570 59.639 61.300 -0.152 0.000 1.031 76 I CB 2.364 40.337 38.000 -0.044 0.000 1.231 76 I HN 0.429 nan 8.210 nan 0.000 0.427 77 V N 3.375 123.031 119.914 -0.430 0.000 2.487 77 V HA 0.971 5.091 4.120 0.000 0.000 0.298 77 V C 0.348 176.469 176.094 0.046 0.000 1.028 77 V CA 0.087 62.270 62.300 -0.195 0.000 0.860 77 V CB 1.039 32.745 31.823 -0.194 0.000 0.991 77 V HN 1.183 nan 8.190 nan 0.000 0.427 78 G N 3.868 112.696 108.800 0.046 0.000 2.548 78 G HA2 0.614 4.574 3.960 0.000 0.000 0.301 78 G HA3 0.614 4.574 3.960 0.000 0.000 0.301 78 G C -1.528 173.149 174.900 -0.372 0.000 1.349 78 G CA -0.798 44.265 45.100 -0.062 0.000 0.792 78 G HN 0.571 nan 8.290 nan 0.000 0.481 79 I N 1.178 121.395 120.570 -0.589 0.000 2.396 79 I HA 0.314 4.484 4.170 0.000 0.000 0.292 79 I C 0.101 176.035 176.117 -0.306 0.000 0.999 79 I CA -0.861 60.060 61.300 -0.631 0.000 1.310 79 I CB 1.527 39.124 38.000 -0.673 0.000 1.404 79 I HN 0.149 nan 8.210 nan 0.000 0.496 80 I N 6.456 126.882 120.570 -0.240 0.000 2.505 80 I HA 0.063 4.233 4.170 0.000 0.000 0.287 80 I C 1.262 177.338 176.117 -0.068 0.000 1.104 80 I CA 0.278 61.508 61.300 -0.117 0.000 1.387 80 I CB 0.279 38.224 38.000 -0.092 0.000 1.404 80 I HN 0.667 nan 8.210 nan 0.000 0.528 81 R N 3.957 124.449 120.500 -0.014 0.000 2.206 81 R HA 0.171 4.511 4.340 0.000 0.000 0.198 81 R C 0.481 176.844 176.300 0.106 0.000 0.986 81 R CA 0.515 56.623 56.100 0.013 0.000 1.029 81 R CB 0.165 30.467 30.300 0.002 0.000 0.966 81 R HN 0.645 nan 8.270 nan 0.000 0.487 82 H N -1.158 117.916 119.070 0.006 0.000 3.123 82 H HA 0.470 5.027 4.556 0.000 0.000 0.346 82 H C -1.898 173.436 175.328 0.011 0.000 1.138 82 H CA -0.445 55.601 56.048 -0.002 0.000 1.273 82 H CB 2.178 31.924 29.762 -0.027 0.000 1.926 82 H HN 0.040 nan 8.280 nan 0.000 0.524 83 A N 3.589 126.062 122.820 -0.578 0.000 2.335 83 A HA 0.402 4.723 4.320 0.000 0.000 0.304 83 A C -0.847 176.356 177.584 -0.635 0.000 1.118 83 A CA -0.669 51.053 52.037 -0.525 0.000 0.757 83 A CB 1.504 20.295 19.000 -0.348 0.000 1.188 83 A HN 0.572 nan 8.150 nan 0.000 0.460 84 E N 1.813 121.755 120.200 -0.429 0.000 2.121 84 E HA 0.272 4.623 4.350 0.000 0.000 0.255 84 E C -0.426 176.027 176.600 -0.246 0.000 0.906 84 E CA -0.189 56.065 56.400 -0.244 0.000 0.745 84 E CB 0.499 30.171 29.700 -0.047 0.000 1.155 84 E HN 0.510 nan 8.360 nan 0.000 0.424 85 K N 2.683 122.952 120.400 -0.219 0.000 2.316 85 K HA 0.554 4.874 4.320 0.000 0.000 0.289 85 K C -0.763 175.768 176.600 -0.114 0.000 1.070 85 K CA -0.217 55.963 56.287 -0.179 0.000 0.928 85 K CB 0.546 32.959 32.500 -0.144 0.000 1.039 85 K HN 0.473 nan 8.250 nan 0.000 0.480 86 A N 5.417 128.173 122.820 -0.107 0.000 2.313 86 A HA 0.536 4.856 4.320 0.000 0.000 0.323 86 A C -1.819 175.749 177.584 -0.028 0.000 1.133 86 A CA -1.582 50.419 52.037 -0.060 0.000 0.847 86 A CB 0.594 19.558 19.000 -0.060 0.000 1.308 86 A HN 0.682 nan 8.150 nan 0.000 0.475 87 P HA -0.199 nan 4.420 nan 0.000 0.213 87 P C 1.309 178.643 177.300 0.057 0.000 1.176 87 P CA 2.878 65.994 63.100 0.027 0.000 0.919 87 P CB -0.385 31.337 31.700 0.037 0.000 0.791 88 T N -4.139 110.475 114.554 0.100 0.000 3.081 88 T HA 0.068 4.418 4.350 0.000 0.000 0.255 88 T C 0.674 175.517 174.700 0.238 0.000 1.113 88 T CA 0.092 62.313 62.100 0.202 0.000 1.082 88 T CB -0.791 68.257 68.868 0.300 0.000 0.939 88 T HN 0.437 nan 8.240 nan 0.000 0.506 89 N N -0.520 118.197 118.700 0.028 0.000 2.934 89 N HA 0.549 5.289 4.740 0.000 0.000 0.253 89 N C -1.957 173.426 175.510 -0.212 0.000 1.466 89 N CA -1.232 51.710 53.050 -0.181 0.000 0.858 89 N CB 1.397 39.489 38.487 -0.659 0.000 1.459 89 N HN 0.181 nan 8.380 nan 0.000 0.532 90 I N 0.793 121.192 120.570 -0.284 0.000 2.499 90 I HA 0.572 4.742 4.170 0.000 0.000 0.288 90 I C -1.618 174.239 176.117 -0.433 0.000 1.048 90 I CA -0.951 60.138 61.300 -0.351 0.000 1.062 90 I CB 1.657 39.455 38.000 -0.337 0.000 1.238 90 I HN 0.444 nan 8.210 nan 0.000 0.426 91 V N 8.077 127.724 119.914 -0.446 0.000 2.384 91 V HA 0.411 4.531 4.120 0.000 0.000 0.287 91 V C -0.919 174.958 176.094 -0.363 0.000 1.020 91 V CA -0.409 61.698 62.300 -0.321 0.000 0.850 91 V CB 1.246 32.951 31.823 -0.196 0.000 0.987 91 V HN 0.513 nan 8.190 nan 0.000 0.436 92 Y N 3.297 123.548 120.300 -0.081 0.000 2.387 92 Y HA 0.512 5.062 4.550 0.000 0.000 0.330 92 Y C 0.672 176.554 175.900 -0.031 0.000 1.133 92 Y CA -0.923 57.141 58.100 -0.061 0.000 1.152 92 Y CB 1.562 39.974 38.460 -0.080 0.000 1.215 92 Y HN 0.358 nan 8.280 nan 0.000 0.466 93 K N 4.668 125.167 120.400 0.165 0.000 2.264 93 K HA 0.425 4.745 4.320 0.000 0.000 0.277 93 K C -0.906 175.725 176.600 0.051 0.000 1.067 93 K CA -0.061 56.279 56.287 0.088 0.000 0.900 93 K CB 0.945 33.494 32.500 0.082 0.000 1.124 93 K HN 0.631 nan 8.250 nan 0.000 0.469 94 I N 1.740 122.316 120.570 0.010 0.000 2.412 94 I HA 0.166 4.337 4.170 0.000 0.000 0.296 94 I C -0.234 175.849 176.117 -0.056 0.000 0.987 94 I CA -0.733 60.539 61.300 -0.047 0.000 1.180 94 I CB 1.681 39.638 38.000 -0.073 0.000 1.340 94 I HN 0.402 nan 8.210 nan 0.000 0.455 95 D N 4.817 125.162 120.400 -0.092 0.000 2.481 95 D HA 0.197 4.837 4.640 0.000 0.000 0.246 95 D C -0.272 175.985 176.300 -0.071 0.000 1.109 95 D CA -0.453 53.502 54.000 -0.075 0.000 0.845 95 D CB 1.377 42.126 40.800 -0.085 0.000 1.160 95 D HN 0.566 nan 8.370 nan 0.000 0.534 96 D N 3.916 124.314 120.400 -0.004 0.000 2.462 96 D HA 0.049 4.689 4.640 0.000 0.000 0.221 96 D C 0.877 177.234 176.300 0.095 0.000 1.173 96 D CA -0.152 53.891 54.000 0.072 0.000 0.831 96 D CB 0.021 40.881 40.800 0.100 0.000 1.001 96 D HN 0.364 nan 8.370 nan 0.000 0.499 97 M N -0.575 119.054 119.600 0.048 0.000 2.909 97 M HA -0.245 4.235 4.480 0.000 0.000 0.182 97 M C 1.383 177.706 176.300 0.039 0.000 0.642 97 M CA 1.755 57.084 55.300 0.048 0.000 0.695 97 M CB -2.734 29.914 32.600 0.081 0.000 2.505 97 M HN 0.400 nan 8.290 nan 0.000 0.282 98 T N -1.673 112.904 114.554 0.038 0.000 3.067 98 T HA 0.562 4.912 4.350 0.000 0.000 0.261 98 T C 0.770 175.476 174.700 0.010 0.000 1.110 98 T CA 1.120 63.234 62.100 0.024 0.000 1.113 98 T CB 0.309 69.189 68.868 0.021 0.000 0.917 98 T HN 0.961 nan 8.240 nan 0.000 0.499 99 A N 0.359 123.184 122.820 0.007 0.000 2.506 99 A HA 0.834 5.154 4.320 0.000 0.000 0.305 99 A C -0.464 177.118 177.584 -0.004 0.000 1.166 99 A CA -0.671 51.366 52.037 -0.000 0.000 0.638 99 A CB 0.202 19.200 19.000 -0.003 0.000 1.336 99 A HN 0.755 nan 8.150 nan 0.000 0.493 100 A N 0.358 123.173 122.820 -0.008 0.000 2.448 100 A HA 0.581 4.901 4.320 0.000 0.000 0.239 100 A C -2.316 175.259 177.584 -0.014 0.000 1.080 100 A CA -0.596 51.433 52.037 -0.013 0.000 0.779 100 A CB -1.044 17.948 19.000 -0.014 0.000 1.026 100 A HN 0.483 nan 8.150 nan 0.000 0.499 101 P HA 0.187 nan 4.420 nan 0.000 0.268 101 P C -0.291 177.001 177.300 -0.014 0.000 1.208 101 P CA 0.125 63.214 63.100 -0.019 0.000 0.777 101 P CB 0.391 32.080 31.700 -0.019 0.000 0.875 102 M N 1.677 121.270 119.600 -0.012 0.000 2.472 102 M HA 0.292 4.772 4.480 0.000 0.000 0.331 102 M C -0.820 175.481 176.300 0.001 0.000 1.170 102 M CA -0.698 54.596 55.300 -0.009 0.000 1.009 102 M CB 1.126 33.717 32.600 -0.015 0.000 1.672 102 M HN 0.152 nan 8.290 nan 0.000 0.453 103 D N 2.731 123.132 120.400 0.002 0.000 2.348 103 D HA 0.326 4.966 4.640 0.000 0.000 0.253 103 D C -1.057 175.250 176.300 0.011 0.000 1.161 103 D CA 0.277 54.282 54.000 0.008 0.000 0.876 103 D CB 0.989 41.788 40.800 -0.002 0.000 1.160 103 D HN 0.260 nan 8.370 nan 0.000 0.459 104 V N 3.942 123.873 119.914 0.028 0.000 2.376 104 V HA 0.331 4.451 4.120 0.000 0.000 0.287 104 V C 0.126 176.233 176.094 0.021 0.000 1.015 104 V CA -0.862 61.456 62.300 0.030 0.000 0.834 104 V CB 1.507 33.352 31.823 0.036 0.000 1.001 104 V HN 0.368 nan 8.190 nan 0.000 0.428 105 R N 3.888 124.360 120.500 -0.047 0.000 2.294 105 R HA 0.517 4.857 4.340 0.000 0.000 0.319 105 R C -0.504 175.674 176.300 -0.203 0.000 0.984 105 R CA -0.409 55.575 56.100 -0.193 0.000 0.861 105 R CB 1.241 31.369 30.300 -0.287 0.000 1.104 105 R HN 0.806 nan 8.270 nan 0.000 0.451 106 Q N 4.610 124.276 119.800 -0.224 0.000 2.333 106 Q HA 0.190 4.530 4.340 0.000 0.000 0.268 106 Q C -1.532 174.357 176.000 -0.185 0.000 1.007 106 Q CA -0.726 55.019 55.803 -0.098 0.000 0.810 106 Q CB 1.057 29.837 28.738 0.070 0.000 1.264 106 Q HN 0.566 nan 8.270 nan 0.000 0.452 107 W N 3.396 124.746 121.300 0.083 0.000 2.287 107 W HA 0.410 5.070 4.660 0.000 0.000 0.313 107 W C -0.241 176.313 176.519 0.059 0.000 1.267 107 W CA -0.409 56.975 57.345 0.064 0.000 1.201 107 W CB 0.933 30.434 29.460 0.067 0.000 1.196 107 W HN 0.339 nan 8.180 nan 0.000 0.536 119 V N 2.927 122.867 119.914 0.043 0.000 2.715 119 V HA 0.539 4.659 4.120 0.000 0.000 0.299 119 V C 0.010 176.160 176.094 0.094 0.000 1.054 119 V CA 0.104 62.447 62.300 0.073 0.000 1.077 119 V CB 0.975 32.799 31.823 0.003 0.000 0.972 119 V HN 0.698 nan 8.190 nan 0.000 0.484 120 V N 9.180 129.201 119.914 0.179 0.000 2.432 120 V HA 0.327 4.447 4.120 0.000 0.000 0.275 120 V C -2.018 174.121 176.094 0.075 0.000 1.043 120 V CA -1.532 60.813 62.300 0.075 0.000 0.925 120 V CB 1.102 32.888 31.823 -0.061 0.000 0.985 120 V HN 0.879 nan 8.190 nan 0.000 0.466 121 P HA 0.199 nan 4.420 nan 0.000 0.267 121 P C -2.588 174.706 177.300 -0.009 0.000 1.200 121 P CA -0.933 62.169 63.100 0.002 0.000 0.772 121 P CB -0.140 31.555 31.700 -0.009 0.000 0.855 122 P HA 0.027 nan 4.420 nan 0.000 0.270 122 P C 0.010 177.283 177.300 -0.046 0.000 1.223 122 P CA 0.507 63.592 63.100 -0.026 0.000 0.785 122 P CB 0.207 31.897 31.700 -0.017 0.000 0.923 123 E N -2.645 117.509 120.200 -0.076 0.000 3.413 123 E HA -0.140 4.210 4.350 0.000 0.000 0.300 123 E C -0.085 176.457 176.600 -0.096 0.000 0.891 123 E CA 1.249 57.593 56.400 -0.094 0.000 1.050 123 E CB -2.593 27.075 29.700 -0.055 0.000 1.534 123 E HN 0.688 nan 8.360 nan 0.000 0.436 124 T N -2.035 112.456 114.554 -0.106 0.000 2.794 124 T HA 0.577 4.927 4.350 0.000 0.000 0.280 124 T C 0.018 174.644 174.700 -0.125 0.000 0.987 124 T CA -0.661 61.397 62.100 -0.071 0.000 0.993 124 T CB 1.098 69.939 68.868 -0.045 0.000 0.939 124 T HN 0.044 nan 8.240 nan 0.000 0.449 125 Y N 2.364 122.598 120.300 -0.111 0.000 2.442 125 Y HA 0.428 4.978 4.550 0.000 0.000 0.330 125 Y C 0.796 176.627 175.900 -0.115 0.000 1.129 125 Y CA 0.033 58.059 58.100 -0.123 0.000 1.365 125 Y CB 0.835 39.210 38.460 -0.143 0.000 1.233 125 Y HN 0.752 nan 8.280 nan 0.000 0.529 126 V N 1.461 121.379 119.914 0.008 0.000 2.962 126 V HA 0.563 4.683 4.120 0.000 0.000 0.313 126 V C -0.939 175.124 176.094 -0.052 0.000 1.099 126 V CA -1.578 60.686 62.300 -0.060 0.000 0.971 126 V CB 1.973 33.687 31.823 -0.183 0.000 1.028 126 V HN 0.662 nan 8.190 nan 0.000 0.430 127 K N 2.087 122.445 120.400 -0.071 0.000 2.183 127 K HA 0.729 5.049 4.320 0.000 0.000 0.274 127 K C -1.334 175.183 176.600 -0.138 0.000 1.009 127 K CA -0.489 55.732 56.287 -0.110 0.000 0.888 127 K CB 1.754 34.206 32.500 -0.080 0.000 1.078 127 K HN 0.732 nan 8.250 nan 0.000 0.459 128 V N 2.615 122.430 119.914 -0.165 0.000 2.513 128 V HA 0.654 4.774 4.120 0.000 0.000 0.299 128 V C -0.529 175.434 176.094 -0.218 0.000 1.035 128 V CA -0.875 61.311 62.300 -0.191 0.000 0.889 128 V CB 1.493 33.210 31.823 -0.176 0.000 0.988 128 V HN 0.924 nan 8.190 nan 0.000 0.440 129 A N 2.799 125.405 122.820 -0.357 0.000 2.371 129 A HA 1.038 5.358 4.320 0.000 0.000 0.311 129 A C -0.034 176.998 177.584 -0.920 0.000 1.068 129 A CA 0.061 51.786 52.037 -0.520 0.000 0.744 129 A CB 1.886 20.591 19.000 -0.492 0.000 1.239 129 A HN 1.532 nan 8.150 nan 0.000 0.435 130 G N 0.368 108.819 108.800 -0.581 0.000 2.349 130 G HA2 0.523 4.483 3.960 0.000 0.000 0.294 130 G HA3 0.523 4.483 3.960 0.000 0.000 0.294 130 G C -1.843 172.963 174.900 -0.156 0.000 1.380 130 G CA -0.820 44.091 45.100 -0.315 0.000 0.811 130 G HN 0.914 nan 8.290 nan 0.000 0.519 131 H N -1.111 118.038 119.070 0.132 0.000 2.499 131 H HA 0.641 5.197 4.556 0.000 0.000 0.340 131 H C -0.161 175.224 175.328 0.094 0.000 1.148 131 H CA -0.584 55.554 56.048 0.150 0.000 1.215 131 H CB 2.066 31.947 29.762 0.198 0.000 1.529 131 H HN 0.476 nan 8.280 nan 0.000 0.510 132 L N 3.022 124.346 121.223 0.169 0.000 2.319 132 L HA 0.327 4.667 4.340 0.000 0.000 0.280 132 L C -0.424 176.518 176.870 0.120 0.000 1.099 132 L CA -0.129 54.711 54.840 0.001 0.000 0.828 132 L CB -0.033 41.864 42.059 -0.271 0.000 1.150 132 L HN 0.528 nan 8.230 nan 0.000 0.442 133 R N 2.685 123.246 120.500 0.101 0.000 2.943 133 R HA 0.686 5.026 4.340 0.000 0.000 0.246 133 R C -0.943 175.495 176.300 0.229 0.000 1.201 133 R CA -0.854 55.386 56.100 0.234 0.000 1.056 133 R CB 1.464 31.888 30.300 0.207 0.000 1.243 133 R HN 0.582 nan 8.270 nan 0.000 0.498 134 S N 0.304 116.190 115.700 0.310 0.000 2.382 134 S HA 0.198 4.668 4.470 0.000 0.000 0.228 134 S C -0.006 174.742 174.600 0.247 0.000 0.996 134 S CA -0.568 57.812 58.200 0.299 0.000 1.094 134 S CB 0.023 63.509 63.200 0.477 0.000 1.209 134 S HN 0.498 nan 8.310 nan 0.000 0.420 135 F N 3.996 124.015 119.950 0.116 0.000 2.000 135 F HA -0.035 4.492 4.527 0.000 0.000 0.296 135 F C 1.696 177.539 175.800 0.072 0.000 1.159 135 F CA 2.549 60.602 58.000 0.088 0.000 1.183 135 F CB 0.192 39.234 39.000 0.069 0.000 0.959 135 F HN 0.763 nan 8.300 nan 0.000 0.490 136 Q N -0.492 119.639 119.800 0.552 0.000 3.090 136 Q HA 0.249 4.589 4.340 0.000 0.000 0.241 136 Q C -0.202 175.922 176.000 0.207 0.000 0.958 136 Q CA 0.008 55.996 55.803 0.308 0.000 0.715 136 Q CB 0.604 29.448 28.738 0.177 0.000 1.298 136 Q HN 0.508 nan 8.270 nan 0.000 0.468 137 N N 1.016 119.825 118.700 0.181 0.000 2.936 137 N HA -0.234 4.506 4.740 0.000 0.000 0.236 137 N C -1.008 174.572 175.510 0.117 0.000 0.930 137 N CA 1.595 54.727 53.050 0.138 0.000 0.966 137 N CB -0.291 38.257 38.487 0.102 0.000 1.090 137 N HN 0.659 nan 8.380 nan 0.000 0.592 138 K N 1.547 122.026 120.400 0.131 0.000 2.262 138 K HA 0.146 4.466 4.320 0.000 0.000 0.282 138 K C -0.441 176.225 176.600 0.110 0.000 1.066 138 K CA -0.594 55.751 56.287 0.097 0.000 0.901 138 K CB 0.444 32.986 32.500 0.069 0.000 1.089 138 K HN 0.094 nan 8.250 nan 0.000 0.476 139 K N 2.265 122.700 120.400 0.059 0.000 2.185 139 K HA 0.219 4.539 4.320 0.000 0.000 0.271 139 K C -0.477 176.133 176.600 0.016 0.000 1.013 139 K CA -0.536 55.761 56.287 0.017 0.000 0.943 139 K CB 1.337 33.795 32.500 -0.071 0.000 0.998 139 K HN 0.737 nan 8.250 nan 0.000 0.468 140 S N 1.118 116.830 115.700 0.019 0.000 2.570 140 S HA 0.447 4.917 4.470 0.000 0.000 0.270 140 S C -1.203 173.411 174.600 0.024 0.000 1.149 140 S CA -1.106 57.110 58.200 0.026 0.000 0.837 140 S CB 0.997 64.233 63.200 0.060 0.000 1.124 140 S HN 0.306 nan 8.310 nan 0.000 0.465 141 L N 1.549 122.783 121.223 0.019 0.000 2.325 141 L HA 0.648 4.988 4.340 0.000 0.000 0.279 141 L C -0.793 176.115 176.870 0.063 0.000 1.054 141 L CA -0.505 54.352 54.840 0.028 0.000 0.804 141 L CB 1.651 43.703 42.059 -0.011 0.000 1.200 141 L HN 0.708 nan 8.230 nan 0.000 0.436 142 V N 4.169 124.157 119.914 0.123 0.000 2.328 142 V HA 0.675 4.795 4.120 0.000 0.000 0.278 142 V C 0.161 176.349 176.094 0.157 0.000 1.021 142 V CA -0.715 61.689 62.300 0.173 0.000 0.838 142 V CB 1.125 33.123 31.823 0.291 0.000 0.999 142 V HN 0.877 nan 8.190 nan 0.000 0.447 143 A N 4.604 127.466 122.820 0.070 0.000 2.290 143 A HA 0.716 5.036 4.320 0.000 0.000 0.310 143 A C 0.366 177.987 177.584 0.061 0.000 1.202 143 A CA -0.501 51.497 52.037 -0.064 0.000 0.837 143 A CB 0.449 19.386 19.000 -0.105 0.000 1.139 143 A HN 0.881 nan 8.150 nan 0.000 0.509 144 F N 0.883 120.919 119.950 0.144 0.000 2.473 144 F HA 0.397 4.924 4.527 0.000 0.000 0.294 144 F C 0.724 176.578 175.800 0.090 0.000 1.103 144 F CA 0.197 58.278 58.000 0.135 0.000 1.442 144 F CB 0.184 39.270 39.000 0.142 0.000 1.097 144 F HN 0.370 nan 8.300 nan 0.000 0.547 145 K N 1.494 121.793 120.400 -0.168 0.000 2.541 145 K HA 0.555 4.876 4.320 0.000 0.000 0.250 145 K C -1.700 174.808 176.600 -0.153 0.000 0.950 145 K CA -0.482 55.763 56.287 -0.071 0.000 0.805 145 K CB 1.855 34.369 32.500 0.022 0.000 1.166 145 K HN 0.119 nan 8.250 nan 0.000 0.430 146 I N 4.882 125.399 120.570 -0.087 0.000 2.448 146 I HA 0.299 4.469 4.170 0.000 0.000 0.281 146 I C -0.561 175.492 176.117 -0.107 0.000 1.027 146 I CA -0.537 60.679 61.300 -0.141 0.000 1.111 146 I CB 1.700 39.577 38.000 -0.205 0.000 1.236 146 I HN 0.432 nan 8.210 nan 0.000 0.452 147 M N 9.022 128.564 119.600 -0.095 0.000 2.085 147 M HA 0.540 5.020 4.480 0.000 0.000 0.309 147 M C -2.807 173.459 176.300 -0.056 0.000 0.947 147 M CA -1.687 53.580 55.300 -0.056 0.000 0.918 147 M CB 1.996 34.581 32.600 -0.024 0.000 1.504 147 M HN 0.077 nan 8.290 nan 0.000 0.420 148 P HA 0.038 nan 4.420 nan 0.000 0.262 148 P C -0.835 176.460 177.300 -0.008 0.000 1.182 148 P CA -0.178 62.901 63.100 -0.034 0.000 0.761 148 P CB 0.237 31.920 31.700 -0.029 0.000 0.795 149 L N 4.428 125.658 121.223 0.012 0.000 2.361 149 L HA 0.024 4.364 4.340 0.000 0.000 0.278 149 L C 1.688 178.564 176.870 0.010 0.000 1.113 149 L CA 0.832 55.683 54.840 0.018 0.000 0.849 149 L CB 0.064 42.144 42.059 0.034 0.000 1.155 149 L HN 0.402 nan 8.230 nan 0.000 0.452 150 E N 0.940 121.144 120.200 0.007 0.000 2.102 150 E HA 0.003 4.353 4.350 0.000 0.000 0.190 150 E C 0.025 176.626 176.600 0.001 0.000 0.971 150 E CA 0.455 56.857 56.400 0.004 0.000 0.821 150 E CB 0.117 29.820 29.700 0.005 0.000 0.777 150 E HN 0.483 nan 8.360 nan 0.000 0.460 151 D N 0.413 120.816 120.400 0.005 0.000 2.349 151 D HA 0.139 4.779 4.640 0.000 0.000 0.232 151 D C 0.719 177.024 176.300 0.007 0.000 1.071 151 D CA -0.312 53.691 54.000 0.005 0.000 0.832 151 D CB 0.948 41.754 40.800 0.010 0.000 1.086 151 D HN -0.243 nan 8.370 nan 0.000 0.504 152 M N 2.550 122.147 119.600 -0.005 0.000 2.562 152 M HA -0.026 4.454 4.480 0.000 0.000 0.257 152 M C 1.120 177.477 176.300 0.094 0.000 1.099 152 M CA 0.355 55.651 55.300 -0.005 0.000 1.099 152 M CB -0.470 32.080 32.600 -0.084 0.000 1.427 152 M HN 0.396 nan 8.290 nan 0.000 0.489 153 N N 0.460 119.191 118.700 0.051 0.000 2.381 153 N HA -0.169 4.571 4.740 0.000 0.000 0.182 153 N C 1.542 177.064 175.510 0.020 0.000 1.025 153 N CA 0.878 53.948 53.050 0.034 0.000 0.888 153 N CB -0.045 38.449 38.487 0.011 0.000 0.965 153 N HN 0.534 nan 8.380 nan 0.000 0.438 154 E N 0.148 120.374 120.200 0.042 0.000 2.106 154 E HA -0.149 4.201 4.350 0.000 0.000 0.192 154 E C 1.712 178.355 176.600 0.071 0.000 0.984 154 E CA 0.577 57.004 56.400 0.046 0.000 0.806 154 E CB -0.071 29.657 29.700 0.047 0.000 0.750 154 E HN 0.349 nan 8.360 nan 0.000 0.458 155 F N 0.807 120.717 119.950 -0.068 0.000 2.102 155 F HA -0.158 4.369 4.527 0.000 0.000 0.298 155 F C 2.110 177.899 175.800 -0.019 0.000 1.105 155 F CA 1.811 59.763 58.000 -0.081 0.000 1.239 155 F CB -0.790 38.044 39.000 -0.277 0.000 0.991 155 F HN -0.121 nan 8.300 nan 0.000 0.474 156 T N -0.082 114.121 114.554 -0.585 0.000 2.720 156 T HA -0.182 4.168 4.350 0.000 0.000 0.268 156 T C 1.840 176.364 174.700 -0.293 0.000 1.037 156 T CA 2.098 63.861 62.100 -0.561 0.000 1.144 156 T CB -0.758 67.959 68.868 -0.253 0.000 0.864 156 T HN 0.373 nan 8.240 nan 0.000 0.444 157 T N 0.862 115.327 114.554 -0.148 0.000 2.788 157 T HA -0.139 4.211 4.350 0.000 0.000 0.268 157 T C 1.763 176.425 174.700 -0.062 0.000 1.044 157 T CA 0.993 63.045 62.100 -0.079 0.000 1.139 157 T CB -0.406 68.445 68.868 -0.027 0.000 0.867 157 T HN 0.518 nan 8.240 nan 0.000 0.454 158 H N 0.960 119.958 119.070 -0.121 0.000 2.319 158 H HA -0.044 4.512 4.556 0.000 0.000 0.299 158 H C 2.265 177.531 175.328 -0.102 0.000 1.092 158 H CA 1.503 57.502 56.048 -0.081 0.000 1.302 158 H CB -0.332 29.408 29.762 -0.037 0.000 1.373 158 H HN 0.331 nan 8.280 nan 0.000 0.497 159 I N 0.749 121.227 120.570 -0.154 0.000 2.118 159 I HA -0.366 3.804 4.170 0.000 0.000 0.241 159 I C 2.758 178.770 176.117 -0.174 0.000 1.070 159 I CA 1.292 62.484 61.300 -0.180 0.000 1.327 159 I CB -0.377 37.478 38.000 -0.241 0.000 1.034 159 I HN 0.214 nan 8.210 nan 0.000 0.405 160 L N 0.078 121.206 121.223 -0.159 0.000 2.042 160 L HA -0.230 4.110 4.340 0.000 0.000 0.210 160 L C 2.498 179.297 176.870 -0.118 0.000 1.076 160 L CA 1.532 56.301 54.840 -0.119 0.000 0.749 160 L CB -0.695 41.304 42.059 -0.099 0.000 0.893 160 L HN 0.286 nan 8.230 nan 0.000 0.432 161 E N -0.361 119.748 120.200 -0.152 0.000 2.106 161 E HA -0.164 4.186 4.350 0.000 0.000 0.192 161 E C 2.322 178.829 176.600 -0.155 0.000 0.984 161 E CA 1.077 57.388 56.400 -0.148 0.000 0.806 161 E CB -0.053 29.553 29.700 -0.157 0.000 0.750 161 E HN 0.249 nan 8.360 nan 0.000 0.458 162 V N 1.513 121.284 119.914 -0.239 0.000 2.255 162 V HA -0.288 3.832 4.120 0.000 0.000 0.247 162 V C 2.234 178.337 176.094 0.015 0.000 1.051 162 V CA 1.734 63.965 62.300 -0.115 0.000 1.018 162 V CB -0.372 31.332 31.823 -0.199 0.000 0.641 162 V HN 0.264 nan 8.190 nan 0.000 0.445 163 I N -0.130 120.410 120.570 -0.050 0.000 2.252 163 I HA -0.222 3.948 4.170 0.000 0.000 0.245 163 I C 2.457 178.574 176.117 0.000 0.000 1.102 163 I CA 1.717 63.002 61.300 -0.024 0.000 1.385 163 I CB -0.536 37.436 38.000 -0.048 0.000 1.064 163 I HN 0.397 nan 8.210 nan 0.000 0.414 164 N N 0.975 119.659 118.700 -0.027 0.000 2.106 164 N HA -0.171 4.569 4.740 0.000 0.000 0.188 164 N C 2.006 177.495 175.510 -0.034 0.000 1.029 164 N CA 1.400 54.431 53.050 -0.032 0.000 0.848 164 N CB 0.080 38.539 38.487 -0.047 0.000 1.007 164 N HN 0.311 nan 8.380 nan 0.000 0.423 165 A N 1.389 124.181 122.820 -0.046 0.000 1.865 165 A HA -0.189 4.131 4.320 0.000 0.000 0.217 165 A C 1.927 179.438 177.584 -0.122 0.000 1.191 165 A CA 1.269 53.246 52.037 -0.101 0.000 0.623 165 A CB -1.085 17.839 19.000 -0.125 0.000 0.826 165 A HN 0.470 nan 8.150 nan 0.000 0.444 166 H N -1.570 117.463 119.070 -0.061 0.000 2.421 166 H HA -0.080 4.476 4.556 0.000 0.000 0.298 166 H C 2.122 177.430 175.328 -0.033 0.000 1.087 166 H CA 1.665 57.690 56.048 -0.039 0.000 1.330 166 H CB -0.196 29.546 29.762 -0.033 0.000 1.388 166 H HN 0.550 nan 8.280 nan 0.000 0.526 167 M N 1.175 120.812 119.600 0.063 0.000 2.099 167 M HA -0.145 4.335 4.480 0.000 0.000 0.262 167 M C 2.472 178.768 176.300 -0.006 0.000 1.067 167 M CA 1.636 56.949 55.300 0.023 0.000 1.124 167 M CB 0.018 32.622 32.600 0.007 0.000 1.353 167 M HN 0.175 nan 8.290 nan 0.000 0.410 168 V N -1.487 118.408 119.914 -0.031 0.000 2.407 168 V HA -0.164 3.957 4.120 0.000 0.000 0.245 168 V C 2.091 178.153 176.094 -0.055 0.000 1.041 168 V CA 1.264 63.536 62.300 -0.046 0.000 1.040 168 V CB -1.146 30.639 31.823 -0.064 0.000 0.671 168 V HN 0.498 nan 8.190 nan 0.000 0.455 169 L N 1.954 123.128 121.223 -0.082 0.000 2.083 169 L HA -0.112 4.228 4.340 0.000 0.000 0.209 169 L C 2.984 179.834 176.870 -0.033 0.000 1.083 169 L CA 1.903 56.693 54.840 -0.083 0.000 0.752 169 L CB -0.628 41.344 42.059 -0.145 0.000 0.899 169 L HN 0.632 nan 8.230 nan 0.000 0.433 170 S N -0.730 114.961 115.700 -0.014 0.000 2.387 170 S HA -0.142 4.328 4.470 0.000 0.000 0.226 170 S C 1.921 176.526 174.600 0.008 0.000 1.026 170 S CA 0.526 58.733 58.200 0.012 0.000 0.972 170 S CB -0.197 63.023 63.200 0.034 0.000 0.814 170 S HN 0.325 nan 8.310 nan 0.000 0.477 171 K N 1.722 122.122 120.400 0.000 0.000 2.057 171 K HA 0.074 4.395 4.320 0.000 0.000 0.207 171 K C 2.531 179.131 176.600 -0.001 0.000 1.049 171 K CA 1.195 57.481 56.287 -0.001 0.000 0.931 171 K CB -0.563 31.934 32.500 -0.006 0.000 0.714 171 K HN 0.480 nan 8.250 nan 0.000 0.440 172 A N 1.887 124.703 122.820 -0.005 0.000 1.940 172 A HA -0.137 4.184 4.320 0.000 0.000 0.219 172 A C 1.078 178.667 177.584 0.010 0.000 1.176 172 A CA 1.336 53.373 52.037 0.001 0.000 0.631 172 A CB -0.345 18.654 19.000 -0.003 0.000 0.814 172 A HN 0.243 nan 8.150 nan 0.000 0.446 173 N N 1.488 120.195 118.700 0.012 0.000 3.115 173 N HA 0.148 4.888 4.740 0.000 0.000 0.305 173 N C 0.280 175.799 175.510 0.015 0.000 1.305 173 N CA 0.889 53.950 53.050 0.017 0.000 1.154 173 N CB -0.648 37.852 38.487 0.022 0.000 1.454 173 N HN 0.659 nan 8.380 nan 0.000 0.551 174 S N 0.000 115.707 115.700 0.012 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.206 58.200 0.011 0.000 1.107 174 S CB 0.000 63.206 63.200 0.011 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517