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 2e3x_1_C DATA FIRST_RESID 3 DATA SEQUENCE DcPSGWLSYE QHcYKGFNDL KNWTDAEKFc TEQKKGSHLV SLHSREEEKF DATA SEQUENCE VVNLISENLE YPATWIGLGN MWKDCRMEWS DRGNVKYKAL AEESYcLIMI DATA SEQUENCE THEKVWKSMT cNFIAPVVcK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.318 176.300 0.030 0.000 2.045 3 D CA 0.000 54.018 54.000 0.030 0.000 0.868 3 D CB 0.000 40.808 40.800 0.013 0.000 0.688 4 c N 3.757 122.400 118.600 0.071 0.000 2.562 4 c HA 0.775 5.345 4.570 0.000 0.000 0.332 4 c C -1.692 172.442 174.090 0.073 0.000 1.201 4 c CA -1.180 55.188 56.329 0.065 0.000 1.803 4 c CB 1.058 43.679 42.510 0.185 0.000 2.328 4 c HN 0.599 nan 8.230 nan 0.000 0.500 5 P HA 0.079 nan 4.420 nan 0.000 0.276 5 P C -0.407 177.010 177.300 0.194 0.000 1.264 5 P CA 0.024 63.151 63.100 0.044 0.000 0.815 5 P CB 0.225 31.876 31.700 -0.081 0.000 1.121 6 S N -1.112 114.698 115.700 0.184 0.000 2.564 6 S HA 0.413 4.883 4.470 0.000 0.000 0.278 6 S C 1.280 176.037 174.600 0.263 0.000 1.333 6 S CA 0.144 58.452 58.200 0.180 0.000 1.048 6 S CB 0.147 63.415 63.200 0.114 0.000 0.900 6 S HN 0.987 nan 8.310 nan 0.000 0.505 7 G N 1.644 110.539 108.800 0.158 0.000 2.417 7 G HA2 -0.254 3.706 3.960 0.000 0.000 0.233 7 G HA3 -0.254 3.706 3.960 0.000 0.000 0.233 7 G C -0.231 174.685 174.900 0.028 0.000 1.103 7 G CA 0.022 45.147 45.100 0.042 0.000 0.647 7 G HN 0.740 nan 8.290 nan 0.000 0.512 8 W N 1.158 122.497 121.300 0.065 0.000 2.316 8 W HA 0.738 5.398 4.660 0.001 0.000 0.321 8 W C 0.182 176.797 176.519 0.160 0.000 1.203 8 W CA -0.752 56.669 57.345 0.127 0.000 1.214 8 W CB 0.658 30.200 29.460 0.137 0.000 1.169 8 W HN 0.168 nan 8.180 nan 0.000 0.561 9 L N 2.377 123.867 121.223 0.445 0.000 2.344 9 L HA 0.523 4.863 4.340 0.000 0.000 0.272 9 L C 0.320 177.490 176.870 0.500 0.000 1.035 9 L CA -0.493 54.589 54.840 0.404 0.000 0.807 9 L CB 1.376 43.666 42.059 0.385 0.000 1.237 9 L HN 0.244 nan 8.230 nan 0.000 0.442 10 S N 0.694 116.604 115.700 0.349 0.000 2.549 10 S HA 0.718 5.188 4.470 0.000 0.000 0.297 10 S C -1.498 173.159 174.600 0.096 0.000 1.115 10 S CA -0.413 57.952 58.200 0.276 0.000 1.059 10 S CB 1.339 64.640 63.200 0.168 0.000 1.046 10 S HN 0.450 nan 8.310 nan 0.000 0.506 11 Y N 1.465 121.699 120.300 -0.111 0.000 2.436 11 Y HA 0.306 4.856 4.550 0.000 0.000 0.327 11 Y C 0.431 176.297 175.900 -0.056 0.000 1.138 11 Y CA -0.655 57.194 58.100 -0.419 0.000 1.042 11 Y CB 0.496 38.182 38.460 -1.289 0.000 1.302 11 Y HN 0.742 nan 8.280 nan 0.000 0.439 12 E N 2.203 121.973 120.200 -0.716 0.000 3.669 12 E HA -0.336 4.014 4.350 0.000 0.000 0.355 12 E C -0.070 176.453 176.600 -0.129 0.000 1.404 12 E CA 2.207 58.336 56.400 -0.452 0.000 1.689 12 E CB -0.729 28.709 29.700 -0.436 0.000 1.592 12 E HN 0.821 nan 8.360 nan 0.000 0.353 13 Q N 0.425 120.247 119.800 0.036 0.000 2.028 13 Q HA 0.203 4.543 4.340 0.000 0.000 0.207 13 Q C -0.379 175.499 176.000 -0.204 0.000 0.776 13 Q CA 0.215 55.968 55.803 -0.083 0.000 1.015 13 Q CB 0.905 29.539 28.738 -0.174 0.000 1.215 13 Q HN 0.427 nan 8.270 nan 0.000 0.445 14 H N -1.363 117.807 119.070 0.167 0.000 2.812 14 H HA 0.540 5.096 4.556 -0.000 0.000 0.355 14 H C -0.569 174.961 175.328 0.336 0.000 1.207 14 H CA -0.590 55.576 56.048 0.196 0.000 1.217 14 H CB 1.318 31.168 29.762 0.147 0.000 1.874 14 H HN -0.047 nan 8.280 nan 0.000 0.581 15 c N 1.918 120.740 118.600 0.370 0.000 2.379 15 c HA 0.534 5.104 4.570 0.000 0.000 0.323 15 c C -0.948 173.542 174.090 0.666 0.000 1.262 15 c CA -0.778 55.867 56.329 0.525 0.000 1.581 15 c CB -0.956 41.679 42.510 0.208 0.000 2.221 15 c HN 0.539 nan 8.230 nan 0.000 0.497 16 Y N 1.204 121.908 120.300 0.673 0.000 2.549 16 Y HA 0.736 5.286 4.550 0.001 0.000 0.339 16 Y C 0.151 176.134 175.900 0.139 0.000 1.053 16 Y CA -1.121 57.258 58.100 0.466 0.000 1.105 16 Y CB 1.309 40.015 38.460 0.410 0.000 1.258 16 Y HN 0.524 nan 8.280 nan 0.000 0.478 17 K N 0.415 120.784 120.400 -0.053 0.000 2.610 17 K HA 0.524 4.844 4.320 0.000 0.000 0.274 17 K C -0.841 175.668 176.600 -0.152 0.000 1.049 17 K CA -0.113 55.892 56.287 -0.470 0.000 0.945 17 K CB 0.834 32.394 32.500 -1.567 0.000 1.313 17 K HN 0.865 nan 8.250 nan 0.000 0.463 18 G N 2.638 111.327 108.800 -0.185 0.000 2.476 18 G HA2 0.635 4.595 3.960 0.000 0.000 0.269 18 G HA3 0.635 4.595 3.960 0.000 0.000 0.269 18 G C -1.103 173.679 174.900 -0.197 0.000 1.195 18 G CA -0.223 44.857 45.100 -0.034 0.000 0.843 18 G HN 0.307 nan 8.290 nan 0.000 0.545 19 F N -0.725 119.189 119.950 -0.060 0.000 2.599 19 F HA 0.411 4.938 4.527 0.000 0.000 0.311 19 F C 0.788 176.541 175.800 -0.078 0.000 1.076 19 F CA -1.217 56.748 58.000 -0.058 0.000 0.937 19 F CB 2.355 41.329 39.000 -0.042 0.000 1.282 19 F HN 0.307 nan 8.300 nan 0.000 0.460 20 N N -0.111 118.642 118.700 0.088 0.000 2.282 20 N HA -0.015 4.725 4.740 0.000 0.000 0.185 20 N C -0.732 174.758 175.510 -0.033 0.000 1.099 20 N CA 0.279 53.338 53.050 0.015 0.000 0.878 20 N CB 0.140 38.626 38.487 -0.002 0.000 0.993 20 N HN 0.558 nan 8.380 nan 0.000 0.481 21 D N 2.338 122.714 120.400 -0.041 0.000 2.389 21 D HA -0.029 4.611 4.640 0.000 0.000 0.278 21 D C 0.465 176.646 176.300 -0.199 0.000 1.398 21 D CA 0.410 54.322 54.000 -0.147 0.000 1.090 21 D CB 0.218 40.858 40.800 -0.266 0.000 1.108 21 D HN 0.177 nan 8.370 nan 0.000 0.532 22 L N 3.134 124.262 121.223 -0.158 0.000 2.455 22 L HA 0.091 4.431 4.340 0.000 0.000 0.272 22 L C 1.043 177.831 176.870 -0.138 0.000 1.174 22 L CA 0.515 55.257 54.840 -0.164 0.000 0.869 22 L CB 0.005 41.933 42.059 -0.218 0.000 1.130 22 L HN 0.328 nan 8.230 nan 0.000 0.474 23 K N 1.222 121.585 120.400 -0.060 0.000 2.607 23 K HA 0.352 4.673 4.320 0.000 0.000 0.287 23 K C -1.281 175.387 176.600 0.113 0.000 0.996 23 K CA -1.139 55.124 56.287 -0.040 0.000 0.876 23 K CB 0.980 33.397 32.500 -0.139 0.000 1.496 23 K HN 0.436 nan 8.250 nan 0.000 0.415 24 N N 0.163 118.890 118.700 0.046 0.000 2.371 24 N HA -0.063 4.677 4.740 0.000 0.000 0.243 24 N C 0.507 175.856 175.510 -0.268 0.000 1.287 24 N CA -0.281 52.794 53.050 0.041 0.000 0.911 24 N CB 0.150 38.639 38.487 0.004 0.000 1.142 24 N HN 0.858 nan 8.380 nan 0.000 0.451 25 W N 0.593 121.318 121.300 -0.959 0.000 2.290 25 W HA -0.307 4.353 4.660 -0.001 0.000 0.318 25 W C 2.266 178.461 176.519 -0.540 0.000 1.248 25 W CA 3.506 60.131 57.345 -1.200 0.000 1.263 25 W CB -0.900 27.781 29.460 -1.298 0.000 1.147 25 W HN 0.784 nan 8.180 nan 0.000 0.494 26 T N -2.287 112.188 114.554 -0.132 0.000 2.674 26 T HA -0.239 4.111 4.350 0.000 0.000 0.265 26 T C 1.413 175.987 174.700 -0.209 0.000 1.039 26 T CA 1.684 63.707 62.100 -0.129 0.000 1.150 26 T CB -0.907 67.955 68.868 -0.011 0.000 0.864 26 T HN 0.016 nan 8.240 nan 0.000 0.427 27 D N 2.160 122.464 120.400 -0.161 0.000 2.149 27 D HA 0.029 4.669 4.640 0.000 0.000 0.198 27 D C 2.442 178.654 176.300 -0.147 0.000 0.990 27 D CA 1.433 55.360 54.000 -0.121 0.000 0.839 27 D CB -0.726 40.014 40.800 -0.100 0.000 0.948 27 D HN 0.591 nan 8.370 nan 0.000 0.460 28 A N 0.476 123.141 122.820 -0.258 0.000 1.972 28 A HA -0.186 4.134 4.320 0.000 0.000 0.219 28 A C 2.101 179.539 177.584 -0.245 0.000 1.169 28 A CA 1.729 53.610 52.037 -0.261 0.000 0.635 28 A CB -0.323 18.500 19.000 -0.295 0.000 0.810 28 A HN 0.154 nan 8.150 nan 0.000 0.446 29 E N 0.315 120.259 120.200 -0.426 0.000 2.014 29 E HA -0.142 4.208 4.350 0.000 0.000 0.190 29 E C 1.994 178.492 176.600 -0.170 0.000 0.980 29 E CA 1.660 57.822 56.400 -0.396 0.000 0.807 29 E CB -0.338 28.983 29.700 -0.631 0.000 0.770 29 E HN 0.486 nan 8.360 nan 0.000 0.451 30 K N -0.728 119.590 120.400 -0.136 0.000 2.173 30 K HA -0.224 4.096 4.320 0.000 0.000 0.207 30 K C 2.071 178.639 176.600 -0.053 0.000 1.046 30 K CA 1.541 57.785 56.287 -0.072 0.000 0.929 30 K CB -0.471 31.998 32.500 -0.051 0.000 0.720 30 K HN 0.213 nan 8.250 nan 0.000 0.453 31 F N 1.109 120.945 119.950 -0.190 0.000 2.031 31 F HA -0.273 4.254 4.527 0.000 0.000 0.295 31 F C 2.202 177.870 175.800 -0.219 0.000 1.133 31 F CA 1.780 59.656 58.000 -0.207 0.000 1.188 31 F CB -0.914 37.931 39.000 -0.260 0.000 0.974 31 F HN 0.078 nan 8.300 nan 0.000 0.473 32 c N 0.839 119.330 118.600 -0.183 0.000 2.396 32 c HA -0.274 4.296 4.570 0.000 0.000 0.277 32 c C 2.946 176.876 174.090 -0.266 0.000 1.231 32 c CA 2.075 58.248 56.329 -0.261 0.000 1.775 32 c CB -1.795 40.661 42.510 -0.090 0.000 2.036 32 c HN 0.795 nan 8.230 nan 0.000 0.484 33 T N -0.642 113.774 114.554 -0.230 0.000 2.777 33 T HA -0.153 4.198 4.350 0.000 0.000 0.266 33 T C 1.410 175.985 174.700 -0.209 0.000 1.040 33 T CA 1.579 63.544 62.100 -0.225 0.000 1.141 33 T CB -0.509 68.273 68.868 -0.145 0.000 0.868 33 T HN 0.667 nan 8.240 nan 0.000 0.444 34 E N 0.968 121.030 120.200 -0.229 0.000 2.265 34 E HA -0.124 4.226 4.350 0.000 0.000 0.196 34 E C 2.571 179.031 176.600 -0.233 0.000 0.996 34 E CA 0.754 57.029 56.400 -0.208 0.000 0.832 34 E CB -0.111 29.469 29.700 -0.201 0.000 0.756 34 E HN 0.487 nan 8.360 nan 0.000 0.491 35 Q N 0.424 120.027 119.800 -0.329 0.000 2.079 35 Q HA 0.012 4.352 4.340 0.000 0.000 0.200 35 Q C 0.756 176.739 176.000 -0.028 0.000 0.974 35 Q CA 1.121 56.803 55.803 -0.203 0.000 0.840 35 Q CB 0.135 28.731 28.738 -0.237 0.000 0.898 35 Q HN 0.057 nan 8.270 nan 0.000 0.430 36 K N 0.136 120.488 120.400 -0.080 0.000 2.583 36 K HA 0.133 4.453 4.320 0.000 0.000 0.260 36 K C -1.427 175.071 176.600 -0.170 0.000 0.931 36 K CA -0.619 55.592 56.287 -0.127 0.000 0.849 36 K CB 1.311 33.680 32.500 -0.219 0.000 1.347 36 K HN -0.253 nan 8.250 nan 0.000 0.425 37 K N 2.044 122.352 120.400 -0.154 0.000 2.405 37 K HA 0.045 4.365 4.320 0.000 0.000 0.273 37 K C 0.661 177.162 176.600 -0.165 0.000 1.116 37 K CA 2.088 58.290 56.287 -0.142 0.000 1.155 37 K CB -0.472 31.963 32.500 -0.109 0.000 0.858 37 K HN 0.792 nan 8.250 nan 0.000 0.477 38 G N 2.124 110.807 108.800 -0.196 0.000 2.159 38 G HA2 -0.252 3.708 3.960 0.000 0.000 0.227 38 G HA3 -0.252 3.708 3.960 0.000 0.000 0.227 38 G C 0.012 174.704 174.900 -0.347 0.000 0.986 38 G CA 0.190 45.169 45.100 -0.202 0.000 0.651 38 G HN 0.837 nan 8.290 nan 0.000 0.523 39 S N 0.434 115.883 115.700 -0.419 0.000 2.554 39 S HA 0.750 5.220 4.470 0.000 0.000 0.278 39 S C 0.025 174.250 174.600 -0.625 0.000 1.242 39 S CA -0.368 57.632 58.200 -0.333 0.000 1.051 39 S CB 0.695 63.843 63.200 -0.087 0.000 0.986 39 S HN 0.415 nan 8.310 nan 0.000 0.502 40 H N 1.807 120.877 119.070 -0.000 0.000 2.966 40 H HA 0.368 4.924 4.556 -0.000 0.000 0.330 40 H C -0.533 174.766 175.328 -0.049 0.000 1.292 40 H CA -0.748 55.270 56.048 -0.051 0.000 1.127 40 H CB 0.588 30.325 29.762 -0.042 0.000 1.863 40 H HN 0.500 nan 8.280 nan 0.000 0.543 41 L N 1.342 122.584 121.223 0.031 0.000 2.506 41 L HA -0.023 4.317 4.340 0.000 0.000 0.281 41 L C 1.123 178.015 176.870 0.037 0.000 1.228 41 L CA -0.084 54.748 54.840 -0.013 0.000 0.850 41 L CB 0.311 42.298 42.059 -0.120 0.000 1.110 41 L HN 0.252 nan 8.230 nan 0.000 0.496 42 V N 3.602 123.544 119.914 0.046 0.000 2.843 42 V HA -0.069 4.051 4.120 0.000 0.000 0.305 42 V C 0.489 176.593 176.094 0.016 0.000 1.120 42 V CA 0.336 62.659 62.300 0.038 0.000 1.254 42 V CB 1.117 33.008 31.823 0.113 0.000 0.901 42 V HN 0.819 nan 8.190 nan 0.000 0.503 43 S N 6.842 122.533 115.700 -0.015 0.000 2.537 43 S HA 0.741 5.211 4.470 0.000 0.000 0.301 43 S C -0.729 173.802 174.600 -0.114 0.000 1.092 43 S CA -0.647 57.493 58.200 -0.099 0.000 1.048 43 S CB 1.515 64.645 63.200 -0.116 0.000 1.053 43 S HN 0.697 nan 8.310 nan 0.000 0.501 44 L N 3.282 124.400 121.223 -0.176 0.000 2.406 44 L HA 0.457 4.797 4.340 0.000 0.000 0.270 44 L C -0.225 176.583 176.870 -0.103 0.000 0.982 44 L CA -0.555 54.287 54.840 0.003 0.000 0.843 44 L CB 1.063 43.302 42.059 0.299 0.000 1.225 44 L HN 0.775 nan 8.230 nan 0.000 0.412 45 H N 0.944 120.138 119.070 0.206 0.000 2.542 45 H HA 0.361 4.918 4.556 0.000 0.000 0.283 45 H C 0.070 175.482 175.328 0.141 0.000 1.059 45 H CA 0.035 56.179 56.048 0.161 0.000 1.162 45 H CB 1.322 31.157 29.762 0.122 0.000 1.539 45 H HN 0.539 nan 8.280 nan 0.000 0.543 46 S N -0.046 115.786 115.700 0.220 0.000 2.606 46 S HA 0.100 4.570 4.470 0.000 0.000 0.290 46 S C 0.725 175.409 174.600 0.139 0.000 1.103 46 S CA -0.768 57.530 58.200 0.163 0.000 0.870 46 S CB 1.439 64.745 63.200 0.176 0.000 1.077 46 S HN 0.357 nan 8.310 nan 0.000 0.448 47 R N 1.654 122.203 120.500 0.082 0.000 2.139 47 R HA -0.138 4.202 4.340 0.000 0.000 0.243 47 R C 1.285 177.637 176.300 0.087 0.000 1.145 47 R CA 2.341 58.475 56.100 0.058 0.000 0.976 47 R CB -0.222 30.090 30.300 0.021 0.000 0.866 47 R HN 0.702 nan 8.270 nan 0.000 0.449 48 E N 0.700 120.973 120.200 0.121 0.000 2.023 48 E HA -0.267 4.083 4.350 0.000 0.000 0.196 48 E C 1.759 178.441 176.600 0.136 0.000 1.003 48 E CA 1.569 58.061 56.400 0.154 0.000 0.809 48 E CB -0.553 29.281 29.700 0.224 0.000 0.755 48 E HN 0.568 nan 8.360 nan 0.000 0.449 49 E N 1.010 121.356 120.200 0.244 0.000 2.118 49 E HA -0.242 4.108 4.350 0.000 0.000 0.195 49 E C 2.136 178.801 176.600 0.108 0.000 0.992 49 E CA 1.314 57.833 56.400 0.199 0.000 0.804 49 E CB 0.024 29.987 29.700 0.437 0.000 0.741 49 E HN 0.344 nan 8.360 nan 0.000 0.458 50 E N 0.736 121.024 120.200 0.146 0.000 2.012 50 E HA -0.248 4.102 4.350 0.000 0.000 0.197 50 E C 1.960 178.594 176.600 0.057 0.000 1.007 50 E CA 1.663 58.146 56.400 0.139 0.000 0.816 50 E CB 0.010 29.800 29.700 0.150 0.000 0.762 50 E HN 0.131 nan 8.360 nan 0.000 0.451 51 K N -0.346 120.073 120.400 0.032 0.000 2.286 51 K HA -0.196 4.124 4.320 0.000 0.000 0.203 51 K C 2.025 178.592 176.600 -0.055 0.000 1.045 51 K CA 1.266 57.549 56.287 -0.006 0.000 0.935 51 K CB -0.324 32.180 32.500 0.008 0.000 0.737 51 K HN 0.241 nan 8.250 nan 0.000 0.460 52 F N 1.268 121.058 119.950 -0.266 0.000 2.128 52 F HA -0.154 4.373 4.527 0.000 0.000 0.295 52 F C 1.861 177.485 175.800 -0.293 0.000 1.100 52 F CA 0.974 58.727 58.000 -0.411 0.000 1.260 52 F CB -0.303 38.139 39.000 -0.931 0.000 1.009 52 F HN -0.304 nan 8.300 nan 0.000 0.476 53 V N -0.085 119.618 119.914 -0.352 0.000 2.490 53 V HA -0.251 3.869 4.120 0.000 0.000 0.250 53 V C 2.413 178.371 176.094 -0.227 0.000 1.061 53 V CA 1.376 63.502 62.300 -0.290 0.000 1.064 53 V CB -0.970 30.887 31.823 0.055 0.000 0.670 53 V HN 0.300 nan 8.190 nan 0.000 0.461 54 V N 0.857 120.677 119.914 -0.156 0.000 2.237 54 V HA -0.265 3.855 4.120 0.000 0.000 0.245 54 V C 2.372 178.371 176.094 -0.158 0.000 1.046 54 V CA 2.357 64.590 62.300 -0.112 0.000 1.007 54 V CB -0.808 30.975 31.823 -0.067 0.000 0.638 54 V HN 0.586 nan 8.190 nan 0.000 0.445 55 N N 0.032 118.610 118.700 -0.203 0.000 2.166 55 N HA -0.155 4.585 4.740 0.000 0.000 0.186 55 N C 1.854 177.217 175.510 -0.245 0.000 1.019 55 N CA 1.459 54.392 53.050 -0.194 0.000 0.856 55 N CB -0.401 37.979 38.487 -0.177 0.000 0.993 55 N HN 0.454 nan 8.380 nan 0.000 0.426 56 L N 1.104 122.087 121.223 -0.400 0.000 2.042 56 L HA -0.147 4.193 4.340 0.000 0.000 0.210 56 L C 2.048 178.798 176.870 -0.200 0.000 1.076 56 L CA 1.089 55.709 54.840 -0.366 0.000 0.749 56 L CB -0.157 41.596 42.059 -0.510 0.000 0.893 56 L HN 0.067 nan 8.230 nan 0.000 0.432 57 I N -0.972 119.502 120.570 -0.160 0.000 2.110 57 I HA -0.297 3.873 4.170 0.000 0.000 0.236 57 I C 2.548 178.618 176.117 -0.078 0.000 1.068 57 I CA 1.427 62.673 61.300 -0.090 0.000 1.333 57 I CB -0.486 37.476 38.000 -0.064 0.000 1.054 57 I HN 0.175 nan 8.210 nan 0.000 0.402 58 S N 0.478 116.128 115.700 -0.084 0.000 2.413 58 S HA -0.212 4.258 4.470 0.000 0.000 0.237 58 S C 1.792 176.356 174.600 -0.060 0.000 1.044 58 S CA 1.480 59.641 58.200 -0.065 0.000 1.024 58 S CB -0.314 62.847 63.200 -0.065 0.000 0.829 58 S HN 0.446 nan 8.310 nan 0.000 0.475 59 E N 0.931 121.084 120.200 -0.078 0.000 2.102 59 E HA 0.088 4.438 4.350 0.000 0.000 0.190 59 E C 1.546 178.107 176.600 -0.065 0.000 0.971 59 E CA 0.746 57.105 56.400 -0.068 0.000 0.821 59 E CB -0.439 29.214 29.700 -0.078 0.000 0.777 59 E HN 0.468 nan 8.360 nan 0.000 0.460 60 N N 0.247 118.899 118.700 -0.080 0.000 2.349 60 N HA 0.094 4.834 4.740 0.000 0.000 0.180 60 N C 0.540 176.012 175.510 -0.064 0.000 1.024 60 N CA 0.315 53.316 53.050 -0.082 0.000 0.869 60 N CB 0.193 38.611 38.487 -0.114 0.000 1.022 60 N HN 0.007 nan 8.380 nan 0.000 0.433 61 L N 1.095 122.289 121.223 -0.050 0.000 2.375 61 L HA 0.237 4.577 4.340 0.000 0.000 0.271 61 L C 1.125 177.999 176.870 0.007 0.000 1.107 61 L CA -0.264 54.567 54.840 -0.015 0.000 0.806 61 L CB 1.154 43.217 42.059 0.006 0.000 1.146 61 L HN 0.147 nan 8.230 nan 0.000 0.447 62 E N 1.188 121.409 120.200 0.035 0.000 2.033 62 E HA -0.108 4.242 4.350 0.000 0.000 0.189 62 E C -0.240 176.413 176.600 0.088 0.000 0.979 62 E CA 0.796 57.226 56.400 0.051 0.000 0.802 62 E CB 0.061 29.797 29.700 0.060 0.000 0.763 62 E HN 0.400 nan 8.360 nan 0.000 0.449 63 Y N 2.307 122.597 120.300 -0.018 0.000 2.411 63 Y HA 0.034 4.584 4.550 0.000 0.000 0.333 63 Y C -1.897 173.992 175.900 -0.019 0.000 1.186 63 Y CA -2.049 56.044 58.100 -0.011 0.000 1.381 63 Y CB 0.829 39.281 38.460 -0.013 0.000 1.273 63 Y HN -0.050 nan 8.280 nan 0.000 0.546 64 P HA 0.382 nan 4.420 nan 0.000 0.208 64 P C -1.402 175.807 177.300 -0.152 0.000 1.837 64 P CA 0.331 63.337 63.100 -0.156 0.000 0.953 64 P CB -0.158 31.458 31.700 -0.141 0.000 1.870 65 A N 0.326 123.151 122.820 0.009 0.000 2.489 65 A HA 0.718 5.038 4.320 0.000 0.000 0.293 65 A C -0.931 176.688 177.584 0.058 0.000 1.004 65 A CA -0.394 51.652 52.037 0.015 0.000 0.626 65 A CB 0.904 19.922 19.000 0.030 0.000 1.345 65 A HN 0.303 nan 8.150 nan 0.000 0.447 66 T N -2.710 111.823 114.554 -0.036 0.000 2.830 66 T HA 0.594 4.944 4.350 0.000 0.000 0.322 66 T C -1.091 173.575 174.700 -0.056 0.000 1.501 66 T CA -0.542 61.533 62.100 -0.043 0.000 1.036 66 T CB 0.386 69.277 68.868 0.039 0.000 1.379 66 T HN 1.079 nan 8.240 nan 0.000 0.493 67 W N 1.843 123.178 121.300 0.059 0.000 2.190 67 W HA 0.470 5.130 4.660 0.001 0.000 0.330 67 W C 1.796 178.331 176.519 0.027 0.000 1.299 67 W CA -0.706 56.696 57.345 0.095 0.000 1.215 67 W CB 0.619 30.154 29.460 0.125 0.000 1.147 67 W HN 0.765 nan 8.180 nan 0.000 0.563 68 I N -0.137 120.597 120.570 0.273 0.000 2.726 68 I HA 0.503 4.673 4.170 0.000 0.000 0.243 68 I C 1.447 177.631 176.117 0.111 0.000 1.082 68 I CA 0.732 62.072 61.300 0.067 0.000 1.447 68 I CB -0.180 37.685 38.000 -0.226 0.000 1.250 68 I HN 0.587 nan 8.210 nan 0.000 0.453 69 G N 1.511 110.447 108.800 0.225 0.000 4.719 69 G HA2 0.252 4.212 3.960 0.000 0.000 0.220 69 G HA3 0.252 4.212 3.960 0.000 0.000 0.220 69 G C -0.366 174.761 174.900 0.378 0.000 0.663 69 G CA -0.466 44.800 45.100 0.276 0.000 0.969 69 G HN 0.143 nan 8.290 nan 0.000 0.716 70 L N 1.383 122.744 121.223 0.230 0.000 2.349 70 L HA 0.791 5.131 4.340 0.000 0.000 0.278 70 L C 0.317 176.792 176.870 -0.660 0.000 0.996 70 L CA -0.841 53.926 54.840 -0.121 0.000 0.825 70 L CB 1.987 43.929 42.059 -0.195 0.000 1.243 70 L HN 0.132 nan 8.230 nan 0.000 0.412 71 G N 0.977 109.151 108.800 -1.043 0.000 2.574 71 G HA2 0.399 4.359 3.960 0.000 0.000 0.299 71 G HA3 0.399 4.359 3.960 0.000 0.000 0.299 71 G C -0.599 173.823 174.900 -0.798 0.000 1.298 71 G CA -0.560 43.620 45.100 -1.534 0.000 0.952 71 G HN 0.647 nan 8.290 nan 0.000 0.477 72 N N 0.435 118.763 118.700 -0.621 0.000 2.671 72 N HA -0.149 4.591 4.740 0.000 0.000 0.261 72 N C 1.366 176.616 175.510 -0.434 0.000 1.053 72 N CA 0.476 53.299 53.050 -0.379 0.000 0.732 72 N CB -0.397 37.924 38.487 -0.277 0.000 0.887 72 N HN 0.385 nan 8.380 nan 0.000 0.546 73 M N -1.362 117.866 119.600 -0.621 0.000 2.117 73 M HA -0.070 4.410 4.480 0.000 0.000 0.262 73 M C 0.977 176.595 176.300 -1.137 0.000 1.065 73 M CA 1.603 56.242 55.300 -1.103 0.000 1.114 73 M CB -0.292 31.111 32.600 -1.995 0.000 1.361 73 M HN 0.436 nan 8.290 nan 0.000 0.408 74 W N 0.706 121.978 121.300 -0.047 0.000 1.602 74 W HA 0.291 4.951 4.660 0.000 0.000 0.294 74 W C 0.526 177.015 176.519 -0.050 0.000 0.838 74 W CA -0.530 56.784 57.345 -0.052 0.000 2.320 74 W CB -0.043 29.379 29.460 -0.063 0.000 2.318 74 W HN 0.164 nan 8.180 nan 0.000 0.467 75 K N -0.277 120.135 120.400 0.019 0.000 2.424 75 K HA 0.101 4.421 4.320 0.000 0.000 0.198 75 K C 0.379 176.965 176.600 -0.022 0.000 1.190 75 K CA 0.569 56.856 56.287 0.001 0.000 0.935 75 K CB 0.788 33.266 32.500 -0.035 0.000 1.087 75 K HN 0.063 nan 8.250 nan 0.000 0.524 76 D N 1.184 121.562 120.400 -0.037 0.000 2.755 76 D HA 0.141 4.781 4.640 0.000 0.000 0.257 76 D C -0.111 176.176 176.300 -0.022 0.000 1.291 76 D CA -0.099 53.879 54.000 -0.036 0.000 0.836 76 D CB 0.237 41.008 40.800 -0.048 0.000 1.059 76 D HN -0.012 nan 8.370 nan 0.000 0.486 77 C N 0.317 119.616 119.300 -0.002 0.000 2.345 77 C HA 0.417 4.877 4.460 0.000 0.000 0.369 77 C C 0.980 175.963 174.990 -0.012 0.000 1.273 77 C CA -0.901 58.124 59.018 0.012 0.000 2.310 77 C CB 1.052 28.829 27.740 0.062 0.000 2.219 77 C HN 0.173 nan 8.230 nan 0.000 0.587 78 R N 1.173 121.667 120.500 -0.010 0.000 2.234 78 R HA 0.498 4.838 4.340 0.000 0.000 0.324 78 R C -0.472 175.798 176.300 -0.050 0.000 1.054 78 R CA 0.391 56.475 56.100 -0.025 0.000 0.912 78 R CB 0.421 30.713 30.300 -0.013 0.000 1.030 78 R HN 0.636 nan 8.270 nan 0.000 0.455 79 M N 0.997 120.546 119.600 -0.086 0.000 2.861 79 M HA 0.488 4.968 4.480 0.000 0.000 0.294 79 M C -0.369 175.831 176.300 -0.166 0.000 1.185 79 M CA -0.705 54.505 55.300 -0.151 0.000 0.809 79 M CB 2.131 34.592 32.600 -0.231 0.000 1.722 79 M HN 0.510 nan 8.290 nan 0.000 0.496 80 E N -0.307 119.738 120.200 -0.259 0.000 2.393 80 E HA 0.222 4.572 4.350 0.000 0.000 0.282 80 E C -2.246 174.191 176.600 -0.273 0.000 1.096 80 E CA -0.529 55.751 56.400 -0.201 0.000 0.866 80 E CB 1.214 30.883 29.700 -0.052 0.000 1.232 80 E HN 0.550 nan 8.360 nan 0.000 0.431 81 W N 1.692 123.003 121.300 0.019 0.000 2.215 81 W HA 0.184 4.844 4.660 0.000 0.000 0.342 81 W C 1.810 178.336 176.519 0.011 0.000 1.237 81 W CA 0.291 57.646 57.345 0.017 0.000 1.283 81 W CB 1.034 30.508 29.460 0.023 0.000 1.131 81 W HN 0.623 nan 8.180 nan 0.000 0.606 82 S N -0.403 115.443 115.700 0.243 0.000 2.469 82 S HA -0.249 4.221 4.470 0.000 0.000 0.238 82 S C 0.835 175.509 174.600 0.123 0.000 0.998 82 S CA 1.453 59.733 58.200 0.134 0.000 0.957 82 S CB -0.576 62.688 63.200 0.106 0.000 0.764 82 S HN 0.607 nan 8.310 nan 0.000 0.514 83 D N 0.472 120.969 120.400 0.161 0.000 2.352 83 D HA 0.182 4.822 4.640 0.000 0.000 0.236 83 D C 0.722 177.084 176.300 0.104 0.000 1.148 83 D CA -0.388 53.673 54.000 0.102 0.000 0.844 83 D CB -0.611 40.230 40.800 0.067 0.000 0.933 83 D HN 0.395 nan 8.370 nan 0.000 0.507 84 R N -1.796 118.776 120.500 0.120 0.000 4.010 84 R HA -0.137 4.203 4.340 0.000 0.000 0.409 84 R C 0.991 177.367 176.300 0.127 0.000 1.120 84 R CA 0.875 57.036 56.100 0.102 0.000 1.244 84 R CB -2.012 28.327 30.300 0.064 0.000 1.799 84 R HN 0.437 nan 8.270 nan 0.000 0.559 85 G N 0.657 109.566 108.800 0.181 0.000 2.569 85 G HA2 0.228 4.188 3.960 0.000 0.000 0.249 85 G HA3 0.228 4.188 3.960 0.000 0.000 0.249 85 G C 0.080 175.155 174.900 0.292 0.000 1.216 85 G CA -0.524 44.692 45.100 0.193 0.000 0.845 85 G HN 0.124 nan 8.290 nan 0.000 0.568 86 N N -0.817 118.021 118.700 0.231 0.000 2.483 86 N HA 0.210 4.950 4.740 0.000 0.000 0.269 86 N C -0.429 175.287 175.510 0.343 0.000 1.209 86 N CA -0.400 52.779 53.050 0.214 0.000 0.969 86 N CB 1.947 40.513 38.487 0.132 0.000 1.173 86 N HN 0.113 nan 8.380 nan 0.000 0.475 87 V N 1.890 121.941 119.914 0.229 0.000 2.259 87 V HA 0.138 4.258 4.120 0.000 0.000 0.267 87 V C 1.415 177.626 176.094 0.195 0.000 1.051 87 V CA -0.293 62.169 62.300 0.270 0.000 0.830 87 V CB 0.653 32.449 31.823 -0.045 0.000 1.080 87 V HN 0.716 nan 8.190 nan 0.000 0.467 88 K N 3.958 124.507 120.400 0.248 0.000 2.121 88 K HA 0.077 4.397 4.320 0.000 0.000 0.203 88 K C 0.575 177.302 176.600 0.210 0.000 1.041 88 K CA 0.034 56.429 56.287 0.181 0.000 0.969 88 K CB 0.188 32.786 32.500 0.164 0.000 0.799 88 K HN 0.519 nan 8.250 nan 0.000 0.456 89 Y N 2.533 122.925 120.300 0.153 0.000 2.335 89 Y HA 0.162 4.712 4.550 0.000 0.000 0.331 89 Y C -0.923 175.086 175.900 0.182 0.000 1.094 89 Y CA 0.126 58.310 58.100 0.140 0.000 1.253 89 Y CB 0.696 39.227 38.460 0.120 0.000 1.203 89 Y HN -0.087 nan 8.280 nan 0.000 0.508 90 K N 4.326 124.409 120.400 -0.529 0.000 2.375 90 K HA 0.794 5.114 4.320 0.000 0.000 0.249 90 K C -1.196 175.033 176.600 -0.618 0.000 0.942 90 K CA -0.958 55.087 56.287 -0.404 0.000 0.806 90 K CB 2.022 34.410 32.500 -0.186 0.000 1.227 90 K HN 0.634 nan 8.250 nan 0.000 0.430 91 A N 2.748 125.376 122.820 -0.320 0.000 3.165 91 A HA 0.242 4.562 4.320 0.000 0.000 0.212 91 A C -1.132 176.418 177.584 -0.057 0.000 0.935 91 A CA -0.514 51.409 52.037 -0.190 0.000 1.100 91 A CB 0.044 18.984 19.000 -0.100 0.000 1.260 91 A HN 0.425 nan 8.150 nan 0.000 0.532 92 L N 1.533 122.720 121.223 -0.060 0.000 2.418 92 L HA 0.451 4.791 4.340 0.000 0.000 0.274 92 L C 1.165 178.033 176.870 -0.003 0.000 1.135 92 L CA 0.680 55.508 54.840 -0.019 0.000 0.870 92 L CB 0.349 42.394 42.059 -0.024 0.000 1.154 92 L HN 0.580 nan 8.230 nan 0.000 0.462 93 A N 3.345 126.176 122.820 0.019 0.000 2.536 93 A HA -0.008 4.312 4.320 0.000 0.000 0.234 93 A C 1.361 178.951 177.584 0.010 0.000 1.076 93 A CA 0.093 52.143 52.037 0.021 0.000 0.769 93 A CB -0.021 19.001 19.000 0.037 0.000 1.020 93 A HN 0.893 nan 8.150 nan 0.000 0.508 94 E N 0.240 120.442 120.200 0.003 0.000 2.204 94 E HA -0.123 4.227 4.350 0.000 0.000 0.194 94 E C 0.859 177.449 176.600 -0.016 0.000 0.989 94 E CA 0.584 56.979 56.400 -0.008 0.000 0.824 94 E CB 0.031 29.726 29.700 -0.008 0.000 0.756 94 E HN 0.795 nan 8.360 nan 0.000 0.477 95 E N 0.737 120.931 120.200 -0.010 0.000 2.438 95 E HA 0.003 4.353 4.350 0.000 0.000 0.261 95 E C -1.006 175.575 176.600 -0.032 0.000 1.103 95 E CA 0.490 56.871 56.400 -0.032 0.000 0.959 95 E CB 0.555 30.242 29.700 -0.021 0.000 0.958 95 E HN 0.148 nan 8.360 nan 0.000 0.447 96 S N 1.790 117.434 115.700 -0.094 0.000 2.565 96 S HA 0.311 4.781 4.470 0.000 0.000 0.274 96 S C -1.478 173.014 174.600 -0.179 0.000 1.144 96 S CA -0.945 57.220 58.200 -0.059 0.000 0.849 96 S CB 0.276 63.426 63.200 -0.083 0.000 1.103 96 S HN 0.436 nan 8.310 nan 0.000 0.455 97 Y N -0.125 120.139 120.300 -0.060 0.000 2.352 97 Y HA 0.696 5.246 4.550 -0.000 0.000 0.326 97 Y C 0.637 176.367 175.900 -0.284 0.000 1.166 97 Y CA -0.406 57.657 58.100 -0.062 0.000 1.182 97 Y CB 1.334 39.874 38.460 0.134 0.000 1.216 97 Y HN 0.953 nan 8.280 nan 0.000 0.474 98 c N 2.670 121.218 118.600 -0.088 0.000 2.971 98 c HA 0.619 5.189 4.570 0.000 0.000 0.310 98 c C -0.848 173.274 174.090 0.054 0.000 1.285 98 c CA -0.979 55.153 56.329 -0.329 0.000 1.593 98 c CB 1.557 43.613 42.510 -0.757 0.000 2.076 98 c HN 0.525 nan 8.230 nan 0.000 0.472 99 L N 2.187 123.409 121.223 -0.001 0.000 2.325 99 L HA 0.685 5.025 4.340 0.000 0.000 0.279 99 L C -0.107 176.869 176.870 0.178 0.000 1.054 99 L CA 0.231 55.106 54.840 0.059 0.000 0.804 99 L CB 0.763 42.733 42.059 -0.148 0.000 1.200 99 L HN 0.461 nan 8.230 nan 0.000 0.436 100 I N 2.826 123.394 120.570 -0.002 0.000 2.828 100 I HA 0.499 4.669 4.170 0.000 0.000 0.302 100 I C -0.604 175.439 176.117 -0.123 0.000 1.101 100 I CA -0.662 60.562 61.300 -0.125 0.000 1.031 100 I CB 2.307 40.079 38.000 -0.380 0.000 1.231 100 I HN 0.530 nan 8.210 nan 0.000 0.427 101 M N 6.656 126.191 119.600 -0.109 0.000 2.243 101 M HA 0.564 5.044 4.480 0.000 0.000 0.324 101 M C -1.079 175.195 176.300 -0.044 0.000 1.031 101 M CA -0.731 54.569 55.300 -0.001 0.000 0.949 101 M CB 1.691 34.315 32.600 0.041 0.000 1.615 101 M HN 0.548 nan 8.290 nan 0.000 0.430 102 I N 1.794 122.322 120.570 -0.070 0.000 2.365 102 I HA 0.362 4.532 4.170 0.000 0.000 0.291 102 I C 0.587 176.486 176.117 -0.363 0.000 1.004 102 I CA -0.730 60.403 61.300 -0.279 0.000 1.311 102 I CB 1.332 39.104 38.000 -0.379 0.000 1.401 102 I HN 0.665 nan 8.210 nan 0.000 0.491 103 T N 4.623 118.942 114.554 -0.392 0.000 2.502 103 T HA -0.226 4.124 4.350 0.000 0.000 0.258 103 T C 1.487 176.026 174.700 -0.268 0.000 1.146 103 T CA 2.662 64.608 62.100 -0.257 0.000 1.208 103 T CB -0.741 68.026 68.868 -0.167 0.000 0.864 103 T HN 0.951 nan 8.240 nan 0.000 0.402 104 H N 2.205 121.255 119.070 -0.034 0.000 2.699 104 H HA -0.134 4.422 4.556 0.000 0.000 0.288 104 H C 1.846 177.163 175.328 -0.017 0.000 1.055 104 H CA 1.878 57.907 56.048 -0.031 0.000 1.125 104 H CB -0.942 28.795 29.762 -0.043 0.000 1.520 104 H HN 0.250 nan 8.280 nan 0.000 0.747 105 E N 1.905 122.314 120.200 0.348 0.000 2.463 105 E HA -0.134 4.216 4.350 0.000 0.000 0.201 105 E C 0.407 177.035 176.600 0.046 0.000 1.045 105 E CA 1.101 57.618 56.400 0.194 0.000 0.872 105 E CB -0.392 29.461 29.700 0.255 0.000 0.797 105 E HN 0.824 nan 8.360 nan 0.000 0.538 106 K N -0.828 119.554 120.400 -0.030 0.000 3.311 106 K HA -0.199 4.121 4.320 0.000 0.000 0.270 106 K C 0.128 176.741 176.600 0.022 0.000 0.927 106 K CA 0.724 57.004 56.287 -0.011 0.000 0.706 106 K CB -2.680 29.817 32.500 -0.005 0.000 1.418 106 K HN 0.119 nan 8.250 nan 0.000 0.459 107 V N -4.777 115.171 119.914 0.057 0.000 3.145 107 V HA 0.796 4.916 4.120 0.000 0.000 0.311 107 V C -0.643 175.645 176.094 0.323 0.000 1.238 107 V CA -1.308 61.033 62.300 0.067 0.000 1.066 107 V CB 1.064 32.907 31.823 0.033 0.000 1.144 107 V HN 0.296 nan 8.190 nan 0.000 0.465 108 W N 0.895 122.201 121.300 0.009 0.000 2.573 108 W HA 0.821 5.480 4.660 -0.000 0.000 0.326 108 W C -0.232 176.303 176.519 0.028 0.000 1.049 108 W CA -1.050 56.308 57.345 0.021 0.000 1.220 108 W CB 1.377 30.864 29.460 0.044 0.000 1.373 108 W HN 0.515 nan 8.180 nan 0.000 0.507 109 K N 1.320 121.853 120.400 0.222 0.000 2.385 109 K HA 0.564 4.884 4.320 0.000 0.000 0.248 109 K C -0.325 176.357 176.600 0.138 0.000 0.955 109 K CA -0.887 55.483 56.287 0.137 0.000 0.816 109 K CB 1.972 34.502 32.500 0.050 0.000 1.250 109 K HN 0.391 nan 8.250 nan 0.000 0.434 110 S N 0.737 116.543 115.700 0.176 0.000 2.489 110 S HA 0.750 5.220 4.470 0.000 0.000 0.291 110 S C -0.224 174.556 174.600 0.299 0.000 1.151 110 S CA -0.713 57.654 58.200 0.278 0.000 1.082 110 S CB 1.149 64.562 63.200 0.356 0.000 1.019 110 S HN 0.594 nan 8.310 nan 0.000 0.492 111 M N 2.083 121.881 119.600 0.330 0.000 2.421 111 M HA 0.420 4.900 4.480 0.000 0.000 0.287 111 M C -0.773 175.584 176.300 0.095 0.000 1.183 111 M CA 0.018 55.415 55.300 0.161 0.000 0.916 111 M CB 2.110 34.621 32.600 -0.147 0.000 1.701 111 M HN 0.712 nan 8.290 nan 0.000 0.470 112 T N 3.115 117.559 114.554 -0.183 0.000 2.908 112 T HA 0.043 4.393 4.350 0.000 0.000 0.301 112 T C 1.043 175.778 174.700 0.059 0.000 1.019 112 T CA 0.130 62.039 62.100 -0.320 0.000 1.152 112 T CB -0.173 68.534 68.868 -0.268 0.000 0.966 112 T HN 0.887 nan 8.240 nan 0.000 0.540 113 c N 3.426 121.979 118.600 -0.079 0.000 2.434 113 c HA -0.053 4.517 4.570 0.000 0.000 0.298 113 c C 2.555 176.658 174.090 0.021 0.000 1.495 113 c CA -0.154 56.098 56.329 -0.128 0.000 1.756 113 c CB -1.962 40.384 42.510 -0.274 0.000 1.647 113 c HN 0.923 nan 8.230 nan 0.000 0.579 114 N N 0.690 119.445 118.700 0.092 0.000 2.216 114 N HA -0.089 4.651 4.740 0.000 0.000 0.183 114 N C 0.464 176.107 175.510 0.222 0.000 1.017 114 N CA 0.242 53.353 53.050 0.102 0.000 0.861 114 N CB -0.347 38.178 38.487 0.063 0.000 0.986 114 N HN 0.473 nan 8.380 nan 0.000 0.428 115 F N 0.973 121.051 119.950 0.213 0.000 2.657 115 F HA 0.027 4.554 4.527 -0.000 0.000 0.354 115 F C 0.172 176.194 175.800 0.371 0.000 1.148 115 F CA 0.513 58.675 58.000 0.270 0.000 1.368 115 F CB 0.336 39.511 39.000 0.293 0.000 1.036 115 F HN -0.034 nan 8.300 nan 0.000 0.619 116 I N 5.373 125.673 120.570 -0.451 0.000 2.354 116 I HA 0.521 4.691 4.170 0.000 0.000 0.286 116 I C -0.240 175.665 176.117 -0.353 0.000 1.007 116 I CA -0.322 60.840 61.300 -0.230 0.000 1.167 116 I CB 0.818 38.629 38.000 -0.314 0.000 1.320 116 I HN 0.714 nan 8.210 nan 0.000 0.458 117 A N 8.897 131.746 122.820 0.048 0.000 2.532 117 A HA 0.905 5.225 4.320 0.000 0.000 0.290 117 A C -2.840 174.685 177.584 -0.099 0.000 1.143 117 A CA -1.579 50.345 52.037 -0.189 0.000 0.728 117 A CB 1.831 20.548 19.000 -0.471 0.000 1.317 117 A HN 0.376 nan 8.150 nan 0.000 0.414 118 P HA 0.313 nan 4.420 nan 0.000 0.275 118 P C -0.420 176.905 177.300 0.042 0.000 1.228 118 P CA 0.052 63.126 63.100 -0.044 0.000 0.786 118 P CB 1.359 33.054 31.700 -0.008 0.000 0.927 119 V N 3.388 123.325 119.914 0.039 0.000 2.612 119 V HA 0.400 4.520 4.120 0.000 0.000 0.301 119 V C -0.594 175.588 176.094 0.146 0.000 1.046 119 V CA -0.671 61.668 62.300 0.065 0.000 0.946 119 V CB 1.880 33.644 31.823 -0.098 0.000 1.003 119 V HN 0.261 nan 8.190 nan 0.000 0.459 120 V N 6.389 126.386 119.914 0.138 0.000 2.454 120 V HA 0.265 4.386 4.120 0.000 0.000 0.267 120 V C 0.202 176.379 176.094 0.138 0.000 0.993 120 V CA -0.639 61.761 62.300 0.167 0.000 0.836 120 V CB 0.735 32.639 31.823 0.134 0.000 1.055 120 V HN 1.098 nan 8.190 nan 0.000 0.452 121 c N 3.142 121.826 118.600 0.139 0.000 2.767 121 c HA 0.523 5.093 4.570 0.000 0.000 0.353 121 c C 0.584 174.766 174.090 0.153 0.000 1.376 121 c CA -0.026 56.375 56.329 0.120 0.000 2.284 121 c CB 0.321 42.908 42.510 0.127 0.000 2.535 121 c HN 0.943 nan 8.230 nan 0.000 0.745 122 K N 0.000 120.513 120.400 0.189 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.334 56.287 0.078 0.000 0.838 122 K CB 0.000 32.364 32.500 -0.227 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543