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 3oh7_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.448 32.600 -0.254 0.000 1.302 2 I N 3.455 124.089 120.570 0.107 0.000 2.428 2 I HA 0.615 4.785 4.170 0.000 0.000 0.296 2 I C -0.007 176.208 176.117 0.163 0.000 0.985 2 I CA 0.259 61.625 61.300 0.109 0.000 1.260 2 I CB 1.659 39.700 38.000 0.068 0.000 1.389 2 I HN 0.927 nan 8.210 nan 0.000 0.484 3 Q N 7.496 127.379 119.800 0.138 0.000 2.565 3 Q HA 0.537 4.877 4.340 0.000 0.000 0.294 3 Q C -3.073 172.971 176.000 0.073 0.000 1.005 3 Q CA -1.807 54.063 55.803 0.112 0.000 0.771 3 Q CB 2.758 31.587 28.738 0.152 0.000 1.486 3 Q HN 0.243 nan 8.270 nan 0.000 0.422 4 P HA -0.117 nan 4.420 nan 0.000 0.258 4 P C -0.289 177.045 177.300 0.056 0.000 1.172 4 P CA 0.976 64.098 63.100 0.037 0.000 0.762 4 P CB 0.698 32.408 31.700 0.016 0.000 0.764 5 Q N -1.211 118.634 119.800 0.075 0.000 6.516 5 Q HA -0.086 4.254 4.340 0.000 0.000 0.310 5 Q C 0.185 176.287 176.000 0.170 0.000 0.961 5 Q CA 1.154 57.022 55.803 0.109 0.000 0.731 5 Q CB -2.376 26.409 28.738 0.079 0.000 0.457 5 Q HN 0.492 nan 8.270 nan 0.000 0.997 6 T N 1.567 116.206 114.554 0.141 0.000 2.903 6 T HA 0.259 4.609 4.350 0.000 0.000 0.314 6 T C -0.199 174.653 174.700 0.253 0.000 1.078 6 T CA 0.414 62.615 62.100 0.168 0.000 1.114 6 T CB 0.199 69.134 68.868 0.111 0.000 0.987 6 T HN 0.026 nan 8.240 nan 0.000 0.548 7 Y N 1.856 122.162 120.300 0.011 0.000 2.352 7 Y HA 0.480 5.030 4.550 0.000 0.000 0.339 7 Y C -0.265 175.636 175.900 0.001 0.000 0.992 7 Y CA -1.374 56.729 58.100 0.005 0.000 1.100 7 Y CB 1.140 39.602 38.460 0.003 0.000 1.192 7 Y HN 0.293 nan 8.280 nan 0.000 0.458 8 L N 3.462 124.700 121.223 0.025 0.000 2.333 8 L HA 0.358 4.698 4.340 0.000 0.000 0.280 8 L C -0.167 176.699 176.870 -0.006 0.000 1.004 8 L CA -1.105 53.740 54.840 0.008 0.000 0.820 8 L CB 1.739 43.781 42.059 -0.027 0.000 1.247 8 L HN 0.572 nan 8.230 nan 0.000 0.416 9 E N 2.255 122.463 120.200 0.012 0.000 2.366 9 E HA 0.165 4.515 4.350 0.000 0.000 0.266 9 E C -0.427 176.165 176.600 -0.013 0.000 1.015 9 E CA -0.088 56.314 56.400 0.003 0.000 0.906 9 E CB 0.989 30.693 29.700 0.006 0.000 0.979 9 E HN 0.374 nan 8.360 nan 0.000 0.443 10 V N 2.389 122.296 119.914 -0.012 0.000 2.406 10 V HA 0.649 4.769 4.120 0.000 0.000 0.272 10 V C 0.287 176.411 176.094 0.050 0.000 1.043 10 V CA -0.140 62.161 62.300 0.001 0.000 0.915 10 V CB 1.130 32.952 31.823 -0.003 0.000 0.988 10 V HN 0.696 nan 8.190 nan 0.000 0.466 11 A N 4.552 127.412 122.820 0.067 0.000 3.293 11 A HA 0.666 4.986 4.320 0.000 0.000 0.282 11 A C 0.006 177.744 177.584 0.256 0.000 1.394 11 A CA 0.014 52.154 52.037 0.173 0.000 1.118 11 A CB -1.075 17.968 19.000 0.072 0.000 1.133 11 A HN 1.202 nan 8.150 nan 0.000 0.627 12 D N -2.047 118.555 120.400 0.337 0.000 2.692 12 D HA 0.115 4.755 4.640 0.000 0.000 0.290 12 D C -0.322 176.252 176.300 0.457 0.000 1.281 12 D CA -0.600 53.558 54.000 0.264 0.000 0.804 12 D CB -0.119 40.703 40.800 0.037 0.000 1.331 12 D HN 0.003 nan 8.370 nan 0.000 0.432 13 N N -1.231 117.652 118.700 0.304 0.000 2.362 13 N HA 0.033 4.773 4.740 0.000 0.000 0.211 13 N C 0.607 176.186 175.510 0.115 0.000 1.170 13 N CA -0.049 53.158 53.050 0.262 0.000 0.828 13 N CB -0.242 38.381 38.487 0.226 0.000 1.034 13 N HN 0.389 nan 8.380 nan 0.000 0.475 14 T N -0.221 114.384 114.554 0.086 0.000 2.792 14 T HA -0.103 4.247 4.350 0.000 0.000 0.268 14 T C 1.572 176.295 174.700 0.039 0.000 1.059 14 T CA 2.064 64.191 62.100 0.045 0.000 1.136 14 T CB -0.583 68.304 68.868 0.031 0.000 0.846 14 T HN 0.685 nan 8.240 nan 0.000 0.489 15 G N 0.637 109.466 108.800 0.049 0.000 2.258 15 G HA2 -0.105 3.855 3.960 0.000 0.000 0.233 15 G HA3 -0.105 3.855 3.960 0.000 0.000 0.233 15 G C 0.327 175.235 174.900 0.012 0.000 1.006 15 G CA 0.039 45.156 45.100 0.028 0.000 0.620 15 G HN 0.979 nan 8.290 nan 0.000 0.511 16 A N 0.116 122.942 122.820 0.010 0.000 2.483 16 A HA 0.699 5.019 4.320 0.000 0.000 0.238 16 A C 1.396 178.976 177.584 -0.007 0.000 1.070 16 A CA 1.123 53.157 52.037 -0.006 0.000 0.770 16 A CB 0.426 19.418 19.000 -0.014 0.000 1.008 16 A HN 0.284 nan 8.150 nan 0.000 0.497 17 R N 0.398 120.887 120.500 -0.019 0.000 2.125 17 R HA 0.239 4.579 4.340 0.000 0.000 0.195 17 R C -0.147 176.139 176.300 -0.023 0.000 1.138 17 R CA 1.053 57.141 56.100 -0.020 0.000 1.123 17 R CB -0.266 30.024 30.300 -0.016 0.000 1.049 17 R HN 0.763 nan 8.270 nan 0.000 0.503 18 K N 0.822 121.199 120.400 -0.037 0.000 2.378 18 K HA 0.505 4.825 4.320 0.000 0.000 0.252 18 K C -0.579 175.903 176.600 -0.196 0.000 0.931 18 K CA -0.457 55.785 56.287 -0.075 0.000 0.794 18 K CB 2.639 35.147 32.500 0.013 0.000 1.181 18 K HN 0.056 nan 8.250 nan 0.000 0.425 19 I N -0.706 119.709 120.570 -0.259 0.000 2.689 19 I HA 0.548 4.718 4.170 0.000 0.000 0.299 19 I C -0.863 174.960 176.117 -0.490 0.000 1.059 19 I CA -1.128 59.982 61.300 -0.315 0.000 1.055 19 I CB 2.112 40.013 38.000 -0.165 0.000 1.243 19 I HN 0.588 nan 8.210 nan 0.000 0.425 20 M N 6.609 125.921 119.600 -0.481 0.000 2.149 20 M HA 0.383 4.863 4.480 0.000 0.000 0.342 20 M C -0.522 175.706 176.300 -0.120 0.000 1.068 20 M CA -0.495 54.596 55.300 -0.349 0.000 0.991 20 M CB 1.252 33.694 32.600 -0.263 0.000 1.596 20 M HN 0.990 nan 8.290 nan 0.000 0.439 21 C N 6.821 126.093 119.300 -0.046 0.000 2.648 21 C HA 0.093 4.553 4.460 0.000 0.000 0.406 21 C C 1.519 176.508 174.990 -0.001 0.000 1.406 21 C CA -0.477 58.531 59.018 -0.016 0.000 1.610 21 C CB -0.884 26.864 27.740 0.012 0.000 2.451 21 C HN 1.008 nan 8.230 nan 0.000 0.608 22 I N 3.815 124.379 120.570 -0.010 0.000 2.339 22 I HA 0.191 4.361 4.170 0.000 0.000 0.245 22 I C 1.334 177.452 176.117 0.001 0.000 1.096 22 I CA 1.200 62.499 61.300 -0.003 0.000 1.408 22 I CB -0.721 37.274 38.000 -0.008 0.000 1.092 22 I HN 0.865 nan 8.210 nan 0.000 0.423 23 R N -0.935 119.565 120.500 -0.001 0.000 2.739 23 R HA 0.489 4.829 4.340 0.000 0.000 0.271 23 R C -1.693 174.609 176.300 0.002 0.000 1.010 23 R CA -0.558 55.542 56.100 -0.001 0.000 0.897 23 R CB 2.044 32.342 30.300 -0.003 0.000 1.236 23 R HN -0.204 nan 8.270 nan 0.000 0.466 24 V N 5.422 125.336 119.914 0.000 0.000 2.347 24 V HA 0.411 4.531 4.120 0.000 0.000 0.280 24 V C -0.632 175.466 176.094 0.006 0.000 1.021 24 V CA -0.651 61.653 62.300 0.007 0.000 0.847 24 V CB 1.192 33.022 31.823 0.012 0.000 0.990 24 V HN 0.758 nan 8.190 nan 0.000 0.444 25 L N 8.422 129.654 121.223 0.015 0.000 2.382 25 L HA 0.335 4.675 4.340 0.000 0.000 0.259 25 L C 0.864 177.749 176.870 0.024 0.000 1.291 25 L CA 0.178 55.029 54.840 0.018 0.000 1.176 25 L CB -0.594 41.480 42.059 0.025 0.000 1.373 25 L HN 0.741 nan 8.230 nan 0.000 0.426 26 K N 0.623 121.033 120.400 0.016 0.000 3.430 26 K HA 0.473 4.793 4.320 0.000 0.000 0.275 26 K C 0.852 177.457 176.600 0.008 0.000 0.982 26 K CA -0.378 55.919 56.287 0.018 0.000 1.580 26 K CB 0.001 32.512 32.500 0.019 0.000 3.291 26 K HN 0.367 nan 8.250 nan 0.000 0.986 27 G N 0.390 109.193 108.800 0.004 0.000 2.583 27 G HA2 -0.092 3.868 3.960 0.000 0.000 0.275 27 G HA3 -0.092 3.868 3.960 0.000 0.000 0.275 27 G C 0.934 175.830 174.900 -0.006 0.000 1.342 27 G CA 0.479 45.579 45.100 -0.001 0.000 1.030 27 G HN 0.463 nan 8.290 nan 0.000 0.520 28 S N -0.925 114.771 115.700 -0.007 0.000 2.423 28 S HA -0.222 4.248 4.470 0.000 0.000 0.238 28 S C 1.353 175.943 174.600 -0.016 0.000 1.028 28 S CA 2.189 60.383 58.200 -0.009 0.000 1.000 28 S CB -0.479 62.715 63.200 -0.008 0.000 0.797 28 S HN 0.952 nan 8.310 nan 0.000 0.487 29 N N -0.992 117.695 118.700 -0.022 0.000 2.261 29 N HA 0.408 5.148 4.740 0.000 0.000 0.241 29 N C -0.277 175.200 175.510 -0.056 0.000 1.374 29 N CA -0.009 53.020 53.050 -0.036 0.000 0.802 29 N CB 0.333 38.800 38.487 -0.032 0.000 1.339 29 N HN 0.359 nan 8.380 nan 0.000 0.498 30 A N 1.067 123.858 122.820 -0.049 0.000 2.540 30 A HA 0.144 4.464 4.320 0.000 0.000 0.239 30 A C 1.141 178.644 177.584 -0.136 0.000 1.061 30 A CA -0.078 51.921 52.037 -0.063 0.000 0.758 30 A CB 0.512 19.496 19.000 -0.027 0.000 0.991 30 A HN 0.254 nan 8.150 nan 0.000 0.502 31 K N 0.971 121.230 120.400 -0.235 0.000 2.021 31 K HA 0.015 4.335 4.320 0.000 0.000 0.205 31 K C -0.293 175.871 176.600 -0.728 0.000 1.047 31 K CA 1.468 57.411 56.287 -0.573 0.000 0.943 31 K CB -0.194 31.798 32.500 -0.847 0.000 0.725 31 K HN 0.781 nan 8.250 nan 0.000 0.439 32 Y N -0.749 119.559 120.300 0.014 0.000 2.598 32 Y HA 0.559 5.109 4.550 0.000 0.000 0.340 32 Y C -0.199 175.710 175.900 0.014 0.000 1.038 32 Y CA -1.491 56.618 58.100 0.014 0.000 1.100 32 Y CB 1.408 39.877 38.460 0.016 0.000 1.281 32 Y HN -0.092 nan 8.280 nan 0.000 0.488 33 A N 0.774 123.699 122.820 0.174 0.000 2.324 33 A HA 0.740 5.060 4.320 0.000 0.000 0.330 33 A C -0.320 177.317 177.584 0.088 0.000 1.165 33 A CA -0.458 51.638 52.037 0.099 0.000 0.813 33 A CB 1.430 20.464 19.000 0.056 0.000 1.197 33 A HN 0.708 nan 8.150 nan 0.000 0.484 34 T N -0.062 114.529 114.554 0.061 0.000 2.883 34 T HA 0.526 4.876 4.350 0.000 0.000 0.284 34 T C -0.266 174.440 174.700 0.010 0.000 1.041 34 T CA -0.033 62.092 62.100 0.041 0.000 1.007 34 T CB 0.830 69.727 68.868 0.049 0.000 1.220 34 T HN 1.361 nan 8.240 nan 0.000 0.552 35 V N 1.579 121.496 119.914 0.005 0.000 2.644 35 V HA 0.397 4.517 4.120 0.000 0.000 0.303 35 V C 1.649 177.719 176.094 -0.039 0.000 1.058 35 V CA 0.576 62.858 62.300 -0.031 0.000 1.228 35 V CB -0.691 31.131 31.823 -0.001 0.000 0.861 35 V HN 1.431 nan 8.190 nan 0.000 0.484 36 G N 2.423 111.152 108.800 -0.118 0.000 2.176 36 G HA2 -0.176 3.784 3.960 0.000 0.000 0.232 36 G HA3 -0.176 3.784 3.960 0.000 0.000 0.232 36 G C -0.161 174.727 174.900 -0.020 0.000 0.986 36 G CA 0.102 45.130 45.100 -0.119 0.000 0.643 36 G HN 0.788 nan 8.290 nan 0.000 0.522 37 D N 0.020 120.409 120.400 -0.019 0.000 2.294 37 D HA 0.566 5.206 4.640 0.000 0.000 0.250 37 D C 0.564 176.868 176.300 0.007 0.000 1.058 37 D CA -0.202 53.817 54.000 0.031 0.000 0.950 37 D CB 1.966 42.789 40.800 0.037 0.000 1.158 37 D HN 0.164 nan 8.370 nan 0.000 0.453 38 V N 1.650 121.597 119.914 0.055 0.000 2.472 38 V HA 0.487 4.607 4.120 0.000 0.000 0.290 38 V C 0.452 176.561 176.094 0.025 0.000 1.037 38 V CA -0.714 61.614 62.300 0.048 0.000 0.908 38 V CB 1.155 33.036 31.823 0.097 0.000 0.985 38 V HN 0.406 nan 8.190 nan 0.000 0.454 39 I N 1.733 122.308 120.570 0.008 0.000 2.828 39 I HA 0.824 4.994 4.170 0.000 0.000 0.302 39 I C -0.580 175.537 176.117 -0.000 0.000 1.101 39 I CA -1.006 60.297 61.300 0.004 0.000 1.031 39 I CB 2.225 40.224 38.000 -0.003 0.000 1.231 39 I HN 0.283 nan 8.210 nan 0.000 0.427 40 V N 2.936 122.849 119.914 -0.001 0.000 3.036 40 V HA 0.909 5.029 4.120 0.000 0.000 0.308 40 V C 0.400 176.484 176.094 -0.017 0.000 1.070 40 V CA -0.049 62.247 62.300 -0.007 0.000 1.056 40 V CB 1.164 32.985 31.823 -0.004 0.000 1.084 40 V HN 1.097 nan 8.190 nan 0.000 0.471 41 A N 1.497 124.302 122.820 -0.025 0.000 2.580 41 A HA 0.568 4.888 4.320 0.000 0.000 0.301 41 A C -0.433 177.119 177.584 -0.053 0.000 1.054 41 A CA -0.008 52.003 52.037 -0.044 0.000 0.751 41 A CB 1.047 20.011 19.000 -0.060 0.000 1.275 41 A HN 1.114 nan 8.150 nan 0.000 0.403 42 S N 1.049 116.712 115.700 -0.062 0.000 2.576 42 S HA 0.472 4.942 4.470 0.000 0.000 0.276 42 S C 0.092 174.631 174.600 -0.102 0.000 1.339 42 S CA -0.113 58.049 58.200 -0.064 0.000 1.039 42 S CB 0.597 63.768 63.200 -0.047 0.000 0.902 42 S HN 1.509 nan 8.310 nan 0.000 0.516 43 V N 6.250 126.117 119.914 -0.077 0.000 2.356 43 V HA 0.244 4.364 4.120 0.000 0.000 0.258 43 V C 1.019 177.062 176.094 -0.084 0.000 1.065 43 V CA -0.418 61.831 62.300 -0.086 0.000 0.935 43 V CB 0.513 32.306 31.823 -0.050 0.000 1.061 43 V HN 0.848 nan 8.190 nan 0.000 0.484 44 K N 3.334 123.650 120.400 -0.140 0.000 2.361 44 K HA 0.107 4.427 4.320 0.000 0.000 0.196 44 K C 0.636 177.225 176.600 -0.017 0.000 1.039 44 K CA 0.507 56.746 56.287 -0.081 0.000 1.001 44 K CB 0.376 32.790 32.500 -0.143 0.000 0.795 44 K HN 0.956 nan 8.250 nan 0.000 0.495 45 E N -1.104 119.075 120.200 -0.034 0.000 2.363 45 E HA 0.647 4.997 4.350 0.000 0.000 0.281 45 E C -1.555 175.036 176.600 -0.015 0.000 0.953 45 E CA -0.960 55.437 56.400 -0.004 0.000 0.778 45 E CB 1.805 31.520 29.700 0.025 0.000 1.220 45 E HN -0.082 nan 8.360 nan 0.000 0.431 46 A N 2.164 124.979 122.820 -0.008 0.000 2.594 46 A HA 0.649 4.969 4.320 0.000 0.000 0.291 46 A C -1.311 176.270 177.584 -0.005 0.000 1.105 46 A CA -0.795 51.237 52.037 -0.008 0.000 0.694 46 A CB 1.036 20.031 19.000 -0.009 0.000 1.291 46 A HN 0.461 nan 8.150 nan 0.000 0.410 47 I N 1.138 121.706 120.570 -0.005 0.000 2.720 47 I HA 0.305 4.475 4.170 0.000 0.000 0.287 47 I C -1.152 174.965 176.117 -0.000 0.000 1.090 47 I CA -1.545 59.753 61.300 -0.004 0.000 1.384 47 I CB 0.337 38.334 38.000 -0.005 0.000 1.420 47 I HN 0.486 nan 8.210 nan 0.000 0.575 48 P HA -0.171 nan 4.420 nan 0.000 0.213 48 P C 0.947 178.249 177.300 0.003 0.000 1.176 48 P CA 1.546 64.647 63.100 0.002 0.000 0.919 48 P CB 0.124 31.825 31.700 0.001 0.000 0.791 49 R N -0.274 120.229 120.500 0.005 0.000 2.328 49 R HA 0.159 4.499 4.340 0.000 0.000 0.200 49 R C 1.146 177.451 176.300 0.008 0.000 0.983 49 R CA 0.159 56.262 56.100 0.007 0.000 1.062 49 R CB -1.602 28.703 30.300 0.008 0.000 0.956 49 R HN 0.187 nan 8.270 nan 0.000 0.479 50 G N 0.647 109.452 108.800 0.008 0.000 2.341 50 G HA2 0.015 3.975 3.960 0.000 0.000 0.231 50 G HA3 0.015 3.975 3.960 0.000 0.000 0.231 50 G C 1.053 175.959 174.900 0.009 0.000 1.206 50 G CA 0.379 45.484 45.100 0.010 0.000 0.865 50 G HN 0.310 nan 8.290 nan 0.000 0.515 51 A N 1.458 124.285 122.820 0.012 0.000 2.225 51 A HA 0.345 4.665 4.320 0.000 0.000 0.215 51 A C 0.848 178.435 177.584 0.006 0.000 1.164 51 A CA 1.097 53.139 52.037 0.009 0.000 0.710 51 A CB 0.013 19.019 19.000 0.011 0.000 0.780 51 A HN 0.894 nan 8.150 nan 0.000 0.473 52 V N 0.183 120.100 119.914 0.005 0.000 2.891 52 V HA 0.292 4.412 4.120 0.000 0.000 0.304 52 V C -0.784 175.308 176.094 -0.002 0.000 1.171 52 V CA -1.196 61.104 62.300 0.000 0.000 0.943 52 V CB 2.245 34.067 31.823 -0.002 0.000 1.037 52 V HN 0.303 nan 8.190 nan 0.000 0.427 53 K N 1.632 122.030 120.400 -0.004 0.000 2.185 53 K HA 0.593 4.913 4.320 0.000 0.000 0.240 53 K C -0.418 176.176 176.600 -0.009 0.000 0.983 53 K CA -0.850 55.435 56.287 -0.005 0.000 0.873 53 K CB 1.981 34.479 32.500 -0.002 0.000 1.118 53 K HN 0.671 nan 8.250 nan 0.000 0.441 54 E N 0.008 120.203 120.200 -0.007 0.000 2.415 54 E HA 0.058 4.408 4.350 0.000 0.000 0.263 54 E C 0.673 177.268 176.600 -0.009 0.000 0.995 54 E CA 0.886 57.280 56.400 -0.010 0.000 0.915 54 E CB 0.258 29.956 29.700 -0.003 0.000 0.951 54 E HN 0.889 nan 8.360 nan 0.000 0.449 55 G N 3.614 112.405 108.800 -0.015 0.000 2.232 55 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 55 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 55 G C -0.262 174.630 174.900 -0.014 0.000 0.996 55 G CA -0.232 44.861 45.100 -0.011 0.000 0.626 55 G HN 0.585 nan 8.290 nan 0.000 0.509 56 D N 1.243 121.634 120.400 -0.015 0.000 2.472 56 D HA 0.380 5.020 4.640 0.000 0.000 0.248 56 D C 0.760 177.049 176.300 -0.018 0.000 1.174 56 D CA 0.120 54.112 54.000 -0.014 0.000 0.883 56 D CB 1.457 42.250 40.800 -0.013 0.000 1.149 56 D HN 0.232 nan 8.370 nan 0.000 0.488 57 V N 3.678 123.583 119.914 -0.014 0.000 2.470 57 V HA 0.239 4.359 4.120 0.000 0.000 0.276 57 V C 0.628 176.714 176.094 -0.014 0.000 1.040 57 V CA -0.142 62.149 62.300 -0.016 0.000 1.008 57 V CB 0.760 32.577 31.823 -0.010 0.000 0.990 57 V HN 0.416 nan 8.190 nan 0.000 0.477 58 V N 3.937 123.840 119.914 -0.018 0.000 3.130 58 V HA 0.713 4.833 4.120 0.000 0.000 0.310 58 V C -0.664 175.423 176.094 -0.011 0.000 1.158 58 V CA -1.129 61.163 62.300 -0.013 0.000 1.029 58 V CB 2.483 34.296 31.823 -0.017 0.000 1.057 58 V HN 0.720 nan 8.190 nan 0.000 0.436 59 K N 1.538 121.936 120.400 -0.003 0.000 2.123 59 K HA 0.913 5.233 4.320 0.000 0.000 0.259 59 K C -0.495 176.105 176.600 -0.000 0.000 0.960 59 K CA -0.139 56.150 56.287 0.003 0.000 0.872 59 K CB 1.901 34.411 32.500 0.017 0.000 1.079 59 K HN 1.290 nan 8.250 nan 0.000 0.440 60 A N 1.046 123.863 122.820 -0.006 0.000 2.601 60 A HA 0.501 4.821 4.320 0.000 0.000 0.291 60 A C -1.843 175.713 177.584 -0.047 0.000 1.075 60 A CA -0.676 51.347 52.037 -0.024 0.000 0.671 60 A CB 1.729 20.706 19.000 -0.038 0.000 1.277 60 A HN 0.417 nan 8.150 nan 0.000 0.417 61 V N 1.620 121.471 119.914 -0.105 0.000 2.409 61 V HA 0.559 4.679 4.120 0.000 0.000 0.291 61 V C -0.331 175.632 176.094 -0.218 0.000 1.020 61 V CA -0.521 61.656 62.300 -0.203 0.000 0.848 61 V CB 1.367 32.917 31.823 -0.455 0.000 0.990 61 V HN 0.974 nan 8.190 nan 0.000 0.430 62 V N 7.417 127.230 119.914 -0.168 0.000 2.557 62 V HA 0.025 4.145 4.120 0.000 0.000 0.301 62 V C 1.179 177.151 176.094 -0.202 0.000 1.026 62 V CA 1.284 63.498 62.300 -0.143 0.000 1.137 62 V CB 1.229 33.000 31.823 -0.086 0.000 0.917 62 V HN 1.042 nan 8.190 nan 0.000 0.484 63 V N 2.643 122.438 119.914 -0.199 0.000 3.432 63 V HA 0.537 4.657 4.120 0.000 0.000 0.298 63 V C 0.498 176.407 176.094 -0.307 0.000 1.464 63 V CA 0.057 62.216 62.300 -0.235 0.000 1.046 63 V CB 0.035 31.724 31.823 -0.224 0.000 0.887 63 V HN 0.787 nan 8.190 nan 0.000 0.441 64 R N 0.016 120.343 120.500 -0.288 0.000 2.579 64 R HA 0.555 4.895 4.340 0.000 0.000 0.260 64 R C -1.499 174.711 176.300 -0.150 0.000 1.103 64 R CA 0.482 56.304 56.100 -0.464 0.000 0.942 64 R CB 2.073 31.983 30.300 -0.651 0.000 1.251 64 R HN 0.397 nan 8.270 nan 0.000 0.450 65 T N 1.134 115.725 114.554 0.062 0.000 2.971 65 T HA 0.222 4.572 4.350 0.000 0.000 0.304 65 T C 0.336 175.149 174.700 0.188 0.000 1.038 65 T CA -0.668 61.500 62.100 0.114 0.000 1.007 65 T CB 1.784 70.700 68.868 0.079 0.000 1.055 65 T HN 0.627 nan 8.240 nan 0.000 0.451 66 K N 2.656 123.123 120.400 0.112 0.000 2.217 66 K HA 0.107 4.427 4.320 0.000 0.000 0.202 66 K C 0.699 177.331 176.600 0.054 0.000 1.051 66 K CA 0.935 57.277 56.287 0.091 0.000 0.952 66 K CB -0.031 32.504 32.500 0.058 0.000 0.736 66 K HN 0.449 nan 8.250 nan 0.000 0.453 67 K N 2.483 122.906 120.400 0.038 0.000 2.276 67 K HA 0.006 4.326 4.320 0.000 0.000 0.283 67 K C -0.676 175.936 176.600 0.020 0.000 1.044 67 K CA -0.441 55.850 56.287 0.007 0.000 0.944 67 K CB 0.548 33.033 32.500 -0.026 0.000 1.012 67 K HN 0.207 nan 8.250 nan 0.000 0.472 68 E N 4.127 124.325 120.200 -0.003 0.000 2.437 68 E HA -0.017 4.333 4.350 0.000 0.000 0.263 68 E C -0.680 175.921 176.600 0.001 0.000 1.030 68 E CA 0.164 56.557 56.400 -0.013 0.000 0.934 68 E CB 0.424 30.103 29.700 -0.034 0.000 0.943 68 E HN 0.503 nan 8.360 nan 0.000 0.444 69 I N 1.950 122.525 120.570 0.009 0.000 2.404 69 I HA 0.241 4.411 4.170 0.000 0.000 0.293 69 I C 0.378 176.499 176.117 0.007 0.000 0.992 69 I CA -0.642 60.670 61.300 0.021 0.000 1.149 69 I CB 1.607 39.638 38.000 0.052 0.000 1.315 69 I HN 0.318 nan 8.210 nan 0.000 0.446 70 K N 6.000 126.405 120.400 0.008 0.000 2.205 70 K HA 0.502 4.822 4.320 0.000 0.000 0.279 70 K C -0.495 176.112 176.600 0.011 0.000 1.027 70 K CA -0.710 55.580 56.287 0.004 0.000 0.932 70 K CB 0.938 33.440 32.500 0.002 0.000 1.032 70 K HN 0.423 nan 8.250 nan 0.000 0.466 71 R N 2.903 123.408 120.500 0.008 0.000 2.589 71 R HA 0.195 4.535 4.340 0.000 0.000 0.293 71 R C -1.902 174.403 176.300 0.009 0.000 0.963 71 R CA -1.978 54.130 56.100 0.012 0.000 0.905 71 R CB 1.242 31.549 30.300 0.011 0.000 1.144 71 R HN 0.436 nan 8.270 nan 0.000 0.459 72 P HA -0.109 nan 4.420 nan 0.000 0.234 72 P C 0.142 177.446 177.300 0.007 0.000 1.167 72 P CA 1.000 64.106 63.100 0.010 0.000 0.763 72 P CB 0.012 31.720 31.700 0.013 0.000 0.835 73 D N -1.846 118.558 120.400 0.007 0.000 2.325 73 D HA 0.207 4.847 4.640 0.000 0.000 0.234 73 D C 1.372 177.673 176.300 0.001 0.000 1.122 73 D CA 0.229 54.231 54.000 0.004 0.000 0.850 73 D CB -0.755 40.047 40.800 0.004 0.000 0.921 73 D HN 0.131 nan 8.370 nan 0.000 0.513 74 G N -0.313 108.487 108.800 0.000 0.000 2.179 74 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 74 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 74 G C 0.468 175.364 174.900 -0.007 0.000 0.977 74 G CA 0.415 45.513 45.100 -0.003 0.000 0.641 74 G HN 0.689 nan 8.290 nan 0.000 0.533 75 S N -0.229 115.466 115.700 -0.007 0.000 2.655 75 S HA 0.887 5.357 4.470 0.000 0.000 0.265 75 S C 0.377 174.967 174.600 -0.017 0.000 1.240 75 S CA 0.989 59.181 58.200 -0.013 0.000 0.986 75 S CB 1.573 64.766 63.200 -0.013 0.000 0.985 75 S HN 1.996 nan 8.310 nan 0.000 0.562 76 A N 0.898 123.701 122.820 -0.029 0.000 2.594 76 A HA 0.815 5.135 4.320 0.000 0.000 0.291 76 A C -1.444 176.099 177.584 -0.068 0.000 1.105 76 A CA -0.629 51.386 52.037 -0.037 0.000 0.694 76 A CB 1.224 20.203 19.000 -0.035 0.000 1.291 76 A HN 0.858 nan 8.150 nan 0.000 0.410 77 I N -0.063 120.456 120.570 -0.086 0.000 2.769 77 I HA 0.807 4.977 4.170 0.000 0.000 0.298 77 I C -0.500 175.476 176.117 -0.236 0.000 1.128 77 I CA -0.446 60.741 61.300 -0.188 0.000 1.031 77 I CB 2.029 39.931 38.000 -0.165 0.000 1.235 77 I HN 0.805 nan 8.210 nan 0.000 0.423 78 R N 5.457 125.702 120.500 -0.426 0.000 2.566 78 R HA 0.607 4.947 4.340 0.000 0.000 0.271 78 R C -2.074 173.927 176.300 -0.498 0.000 1.071 78 R CA -0.408 55.506 56.100 -0.310 0.000 0.915 78 R CB 1.112 31.325 30.300 -0.145 0.000 1.228 78 R HN 0.468 nan 8.270 nan 0.000 0.449 79 F N 1.031 120.978 119.950 -0.005 0.000 2.557 79 F HA 0.332 4.859 4.527 0.000 0.000 0.336 79 F C 0.925 176.724 175.800 -0.001 0.000 1.058 79 F CA -0.650 57.349 58.000 -0.002 0.000 0.988 79 F CB 1.560 40.560 39.000 -0.000 0.000 1.275 79 F HN 0.555 nan 8.300 nan 0.000 0.488 80 D N -0.221 120.305 120.400 0.210 0.000 2.349 80 D HA 0.066 4.706 4.640 0.000 0.000 0.224 80 D C -0.520 175.838 176.300 0.097 0.000 1.029 80 D CA 0.839 54.905 54.000 0.111 0.000 0.879 80 D CB -0.184 40.665 40.800 0.081 0.000 0.906 80 D HN 0.505 nan 8.370 nan 0.000 0.528 81 D N -1.526 118.947 120.400 0.120 0.000 2.615 81 D HA 0.139 4.779 4.640 0.000 0.000 0.267 81 D C -1.063 175.270 176.300 0.056 0.000 1.236 81 D CA -0.843 53.199 54.000 0.070 0.000 0.839 81 D CB 0.047 40.874 40.800 0.045 0.000 1.380 81 D HN -0.250 nan 8.370 nan 0.000 0.433 82 N N -0.593 118.127 118.700 0.035 0.000 2.439 82 N HA 0.630 5.370 4.740 0.000 0.000 0.249 82 N C -0.884 174.615 175.510 -0.019 0.000 1.003 82 N CA -0.539 52.517 53.050 0.011 0.000 0.942 82 N CB 1.780 40.284 38.487 0.029 0.000 1.115 82 N HN 0.609 nan 8.380 nan 0.000 0.505 83 A N 1.480 124.259 122.820 -0.068 0.000 2.374 83 A HA 0.907 5.227 4.320 0.000 0.000 0.317 83 A C -0.863 176.663 177.584 -0.098 0.000 1.094 83 A CA -0.659 51.331 52.037 -0.079 0.000 0.765 83 A CB 1.302 20.241 19.000 -0.103 0.000 1.268 83 A HN 0.631 nan 8.150 nan 0.000 0.438 84 A N 0.764 123.536 122.820 -0.079 0.000 2.469 84 A HA 0.759 5.079 4.320 0.000 0.000 0.299 84 A C -1.079 176.459 177.584 -0.077 0.000 1.098 84 A CA -0.517 51.463 52.037 -0.096 0.000 0.737 84 A CB 1.383 20.333 19.000 -0.082 0.000 1.312 84 A HN 1.190 nan 8.150 nan 0.000 0.414 85 V N 1.850 121.707 119.914 -0.095 0.000 2.427 85 V HA 0.278 4.398 4.120 0.000 0.000 0.286 85 V C -0.286 175.780 176.094 -0.047 0.000 1.034 85 V CA -0.303 61.960 62.300 -0.062 0.000 0.893 85 V CB 1.234 33.012 31.823 -0.075 0.000 0.982 85 V HN 0.696 nan 8.190 nan 0.000 0.452 86 I N 6.300 126.856 120.570 -0.023 0.000 2.683 86 I HA 0.066 4.236 4.170 0.000 0.000 0.286 86 I C 0.186 176.304 176.117 0.002 0.000 1.175 86 I CA 0.890 62.183 61.300 -0.012 0.000 1.429 86 I CB 0.126 38.122 38.000 -0.007 0.000 1.371 86 I HN 0.311 nan 8.210 nan 0.000 0.569 87 I N 6.798 127.376 120.570 0.014 0.000 2.750 87 I HA 0.318 4.488 4.170 0.000 0.000 0.308 87 I C 0.121 176.259 176.117 0.035 0.000 1.016 87 I CA -0.706 60.620 61.300 0.043 0.000 1.098 87 I CB 1.618 39.667 38.000 0.081 0.000 1.279 87 I HN 0.681 nan 8.210 nan 0.000 0.454 88 N N 2.622 121.346 118.700 0.040 0.000 2.472 88 N HA 0.154 4.894 4.740 0.000 0.000 0.289 88 N C 0.184 175.711 175.510 0.028 0.000 1.156 88 N CA -0.291 52.774 53.050 0.026 0.000 0.940 88 N CB 1.104 39.602 38.487 0.018 0.000 1.200 88 N HN 0.487 nan 8.380 nan 0.000 0.511 89 N N 0.314 119.024 118.700 0.017 0.000 2.348 89 N HA -0.137 4.603 4.740 0.000 0.000 0.185 89 N C 0.902 176.417 175.510 0.008 0.000 1.019 89 N CA 1.349 54.408 53.050 0.014 0.000 0.880 89 N CB 0.142 38.633 38.487 0.008 0.000 0.965 89 N HN 0.591 nan 8.380 nan 0.000 0.437 90 Q N -0.317 119.485 119.800 0.003 0.000 2.392 90 Q HA 0.221 4.561 4.340 0.000 0.000 0.203 90 Q C 0.185 176.175 176.000 -0.017 0.000 0.917 90 Q CA 0.197 55.993 55.803 -0.010 0.000 0.939 90 Q CB 0.829 29.560 28.738 -0.012 0.000 1.063 90 Q HN 0.257 nan 8.270 nan 0.000 0.516 91 L N 0.187 121.417 121.223 0.012 0.000 4.064 91 L HA -0.166 4.174 4.340 0.000 0.000 0.411 91 L C -0.777 176.132 176.870 0.066 0.000 0.858 91 L CA 0.162 55.027 54.840 0.042 0.000 1.877 91 L CB -1.505 40.521 42.059 -0.054 0.000 1.661 91 L HN 0.338 nan 8.230 nan 0.000 0.537 92 E N 2.375 122.599 120.200 0.041 0.000 2.277 92 E HA 0.357 4.707 4.350 0.000 0.000 0.274 92 E C -2.070 174.562 176.600 0.052 0.000 1.022 92 E CA -1.833 54.593 56.400 0.044 0.000 0.853 92 E CB 0.777 30.486 29.700 0.015 0.000 1.086 92 E HN 0.015 nan 8.360 nan 0.000 0.397 93 P HA 0.005 nan 4.420 nan 0.000 0.268 93 P C -0.269 177.038 177.300 0.012 0.000 1.204 93 P CA 0.186 63.302 63.100 0.027 0.000 0.768 93 P CB 0.704 32.407 31.700 0.006 0.000 0.842 94 R N 1.829 122.335 120.500 0.010 0.000 2.236 94 R HA 0.079 4.419 4.340 0.000 0.000 0.208 94 R C 1.564 177.864 176.300 0.001 0.000 1.036 94 R CA 0.446 56.550 56.100 0.006 0.000 1.001 94 R CB -0.316 29.988 30.300 0.007 0.000 0.896 94 R HN 0.554 nan 8.270 nan 0.000 0.464 95 G N -0.179 108.619 108.800 -0.004 0.000 2.651 95 G HA2 0.055 4.015 3.960 0.000 0.000 0.260 95 G HA3 0.055 4.015 3.960 0.000 0.000 0.260 95 G C 0.777 175.659 174.900 -0.029 0.000 1.216 95 G CA 0.188 45.280 45.100 -0.014 0.000 0.913 95 G HN 0.196 nan 8.290 nan 0.000 0.535 96 T N -2.838 111.690 114.554 -0.044 0.000 2.978 96 T HA 0.276 4.626 4.350 0.000 0.000 0.248 96 T C 1.047 175.685 174.700 -0.103 0.000 1.018 96 T CA 0.111 62.179 62.100 -0.053 0.000 1.026 96 T CB 0.252 69.101 68.868 -0.032 0.000 1.032 96 T HN 0.317 nan 8.240 nan 0.000 0.485 97 R N 0.509 120.904 120.500 -0.176 0.000 2.919 97 R HA 0.745 5.085 4.340 0.000 0.000 0.260 97 R C -1.457 174.578 176.300 -0.441 0.000 1.067 97 R CA -0.705 55.195 56.100 -0.333 0.000 1.003 97 R CB 2.127 32.132 30.300 -0.491 0.000 1.192 97 R HN 0.229 nan 8.270 nan 0.000 0.488 98 V N 1.555 121.159 119.914 -0.517 0.000 2.668 98 V HA 0.561 4.681 4.120 0.000 0.000 0.304 98 V C -1.537 174.264 176.094 -0.487 0.000 1.071 98 V CA -0.714 61.304 62.300 -0.470 0.000 0.894 98 V CB 1.420 33.126 31.823 -0.195 0.000 1.008 98 V HN 0.568 nan 8.190 nan 0.000 0.425 99 F N 4.518 124.450 119.950 -0.030 0.000 2.399 99 F HA 0.955 5.482 4.527 0.000 0.000 0.328 99 F C 1.055 176.832 175.800 -0.038 0.000 1.084 99 F CA 0.170 58.155 58.000 -0.025 0.000 1.053 99 F CB 1.492 40.480 39.000 -0.020 0.000 1.209 99 F HN 1.172 nan 8.300 nan 0.000 0.502 100 G N 1.806 110.705 108.800 0.164 0.000 2.733 100 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 100 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 100 G C -3.070 171.840 174.900 0.018 0.000 1.373 100 G CA -1.465 43.680 45.100 0.075 0.000 0.838 100 G HN 0.519 nan 8.290 nan 0.000 0.588 101 P HA 0.513 nan 4.420 nan 0.000 0.272 101 P C 0.181 177.413 177.300 -0.113 0.000 1.240 101 P CA 0.364 63.482 63.100 0.030 0.000 0.791 101 P CB 1.229 33.038 31.700 0.181 0.000 0.978 102 V N -3.842 116.027 119.914 -0.074 0.000 3.012 102 V HA 0.777 4.897 4.120 0.000 0.000 0.307 102 V C -0.429 175.657 176.094 -0.014 0.000 1.166 102 V CA -1.554 60.646 62.300 -0.167 0.000 0.974 102 V CB 1.242 32.986 31.823 -0.131 0.000 1.040 102 V HN 0.698 nan 8.190 nan 0.000 0.428 103 A N 3.206 126.019 122.820 -0.012 0.000 2.477 103 A HA 0.475 4.795 4.320 0.000 0.000 0.246 103 A C 1.249 178.875 177.584 0.069 0.000 1.078 103 A CA 0.236 52.350 52.037 0.128 0.000 0.770 103 A CB 0.117 19.208 19.000 0.152 0.000 1.011 103 A HN 1.306 nan 8.150 nan 0.000 0.494 104 R N 1.153 121.702 120.500 0.082 0.000 2.328 104 R HA -0.098 4.242 4.340 0.000 0.000 0.207 104 R C 0.394 176.730 176.300 0.060 0.000 1.056 104 R CA 1.623 57.759 56.100 0.061 0.000 1.016 104 R CB -0.170 30.163 30.300 0.056 0.000 0.872 104 R HN 0.715 nan 8.270 nan 0.000 0.471 105 E N 1.238 121.475 120.200 0.062 0.000 2.209 105 E HA -0.101 4.249 4.350 0.000 0.000 0.196 105 E C 1.741 178.389 176.600 0.079 0.000 0.993 105 E CA 0.913 57.351 56.400 0.063 0.000 0.819 105 E CB -0.101 29.633 29.700 0.058 0.000 0.745 105 E HN 0.348 nan 8.360 nan 0.000 0.477 106 L N 0.057 121.317 121.223 0.063 0.000 2.083 106 L HA -0.232 4.108 4.340 0.000 0.000 0.209 106 L C 2.424 179.407 176.870 0.189 0.000 1.083 106 L CA 1.055 55.949 54.840 0.090 0.000 0.752 106 L CB -0.171 41.888 42.059 -0.001 0.000 0.899 106 L HN 0.115 nan 8.230 nan 0.000 0.433 107 R N 0.968 121.537 120.500 0.115 0.000 2.127 107 R HA -0.239 4.101 4.340 0.000 0.000 0.228 107 R C 2.166 178.521 176.300 0.092 0.000 1.125 107 R CA 2.327 58.485 56.100 0.096 0.000 0.904 107 R CB -0.658 29.679 30.300 0.062 0.000 0.831 107 R HN 0.449 nan 8.270 nan 0.000 0.431 108 E N 0.390 120.635 120.200 0.075 0.000 2.219 108 E HA -0.223 4.127 4.350 0.000 0.000 0.198 108 E C 1.280 177.920 176.600 0.068 0.000 0.998 108 E CA 1.102 57.536 56.400 0.057 0.000 0.818 108 E CB -0.231 29.499 29.700 0.050 0.000 0.741 108 E HN 0.292 nan 8.360 nan 0.000 0.477 109 K N 0.331 120.808 120.400 0.129 0.000 2.487 109 K HA 0.044 4.364 4.320 0.000 0.000 0.192 109 K C 0.783 177.410 176.600 0.045 0.000 1.027 109 K CA 0.687 57.075 56.287 0.167 0.000 1.054 109 K CB 0.292 32.992 32.500 0.333 0.000 0.824 109 K HN 0.329 nan 8.250 nan 0.000 0.510 110 G N 1.603 110.408 108.800 0.008 0.000 2.417 110 G HA2 -0.240 3.720 3.960 0.000 0.000 0.291 110 G HA3 -0.240 3.720 3.960 0.000 0.000 0.291 110 G C -0.193 174.450 174.900 -0.428 0.000 1.094 110 G CA -0.403 44.595 45.100 -0.170 0.000 1.146 110 G HN 0.281 nan 8.290 nan 0.000 0.519 111 F N 0.279 120.225 119.950 -0.007 0.000 2.749 111 F HA 0.357 4.884 4.527 0.000 0.000 0.380 111 F C 1.917 177.708 175.800 -0.014 0.000 1.365 111 F CA -0.849 57.144 58.000 -0.012 0.000 1.186 111 F CB 0.398 39.389 39.000 -0.015 0.000 1.080 111 F HN 0.179 nan 8.300 nan 0.000 0.513 112 M N -0.081 119.567 119.600 0.080 0.000 2.116 112 M HA -0.269 4.211 4.480 0.000 0.000 0.255 112 M C 2.126 178.457 176.300 0.052 0.000 1.075 112 M CA 1.743 57.074 55.300 0.053 0.000 1.087 112 M CB -0.833 31.775 32.600 0.014 0.000 1.340 112 M HN 0.244 nan 8.290 nan 0.000 0.402 113 K N -0.229 120.202 120.400 0.050 0.000 2.152 113 K HA -0.094 4.226 4.320 0.000 0.000 0.206 113 K C 1.992 178.614 176.600 0.036 0.000 1.048 113 K CA 1.174 57.482 56.287 0.035 0.000 0.933 113 K CB -0.193 32.324 32.500 0.029 0.000 0.721 113 K HN 0.412 nan 8.250 nan 0.000 0.447 114 I N 0.519 121.132 120.570 0.071 0.000 2.235 114 I HA -0.210 3.960 4.170 0.000 0.000 0.241 114 I C 2.296 178.416 176.117 0.005 0.000 1.085 114 I CA 0.674 61.991 61.300 0.028 0.000 1.378 114 I CB -0.594 37.419 38.000 0.023 0.000 1.076 114 I HN -0.153 nan 8.210 nan 0.000 0.415 115 V N 1.733 121.665 119.914 0.031 0.000 2.313 115 V HA -0.367 3.753 4.120 0.000 0.000 0.253 115 V C 2.782 178.879 176.094 0.006 0.000 1.070 115 V CA 2.514 64.826 62.300 0.019 0.000 1.057 115 V CB -1.367 30.480 31.823 0.041 0.000 0.653 115 V HN 0.655 nan 8.190 nan 0.000 0.450 116 S N 0.778 116.482 115.700 0.008 0.000 2.354 116 S HA -0.222 4.248 4.470 0.000 0.000 0.219 116 S C 1.981 176.571 174.600 -0.018 0.000 1.035 116 S CA 2.066 60.265 58.200 -0.003 0.000 1.037 116 S CB -0.860 62.339 63.200 -0.002 0.000 0.956 116 S HN 0.512 nan 8.310 nan 0.000 0.428 117 L N 2.088 123.292 121.223 -0.032 0.000 2.012 117 L HA 0.018 4.358 4.340 0.000 0.000 0.210 117 L C 1.915 178.743 176.870 -0.070 0.000 1.073 117 L CA 0.663 55.466 54.840 -0.061 0.000 0.748 117 L CB -1.362 40.645 42.059 -0.087 0.000 0.891 117 L HN 0.491 nan 8.230 nan 0.000 0.431 118 A N 0.649 123.433 122.820 -0.060 0.000 2.587 118 A HA 0.024 4.344 4.320 0.000 0.000 0.235 118 A C -1.102 176.465 177.584 -0.029 0.000 1.044 118 A CA -0.705 51.300 52.037 -0.053 0.000 0.754 118 A CB -0.331 18.645 19.000 -0.040 0.000 0.968 118 A HN 0.113 nan 8.150 nan 0.000 0.509 119 P HA -0.099 nan 4.420 nan 0.000 0.215 119 P C 0.431 177.741 177.300 0.018 0.000 1.157 119 P CA 1.396 64.499 63.100 0.005 0.000 0.863 119 P CB 0.253 31.967 31.700 0.024 0.000 0.787 120 E N -1.073 119.144 120.200 0.028 0.000 2.317 120 E HA 0.462 4.812 4.350 0.000 0.000 0.270 120 E C -1.715 174.913 176.600 0.048 0.000 0.885 120 E CA -0.863 55.562 56.400 0.042 0.000 0.760 120 E CB 2.472 32.208 29.700 0.059 0.000 1.227 120 E HN -0.350 nan 8.360 nan 0.000 0.434 121 V N 5.449 125.393 119.914 0.050 0.000 2.376 121 V HA 0.357 4.477 4.120 0.000 0.000 0.287 121 V C -0.116 176.024 176.094 0.077 0.000 1.015 121 V CA -0.460 61.875 62.300 0.059 0.000 0.834 121 V CB 1.048 32.895 31.823 0.040 0.000 1.001 121 V HN 0.675 nan 8.190 nan 0.000 0.428 122 L N 0.000 121.297 121.223 0.124 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.908 54.840 0.114 0.000 0.813 122 L CB 0.000 42.150 42.059 0.151 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502