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 1ijx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAcEPVRIPL cKSLPWEMTK MPNHLHHSTQ ANAILAMEQF EGLLGTHcSP DATA SEQUENCE DLLFFLcAMY APIcTIDFQH EPIKPcKSVc ERARQGcEPI LIKYRHSWPE DATA SEQUENCE SLAcDELPVY DRGVcISPEA IVTAD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 A N 0.133 122.949 122.820 -0.006 0.000 2.387 2 A HA 0.756 5.076 4.320 -0.001 0.000 0.303 2 A C 0.258 177.840 177.584 -0.002 0.000 1.145 2 A CA -0.268 51.764 52.037 -0.008 0.000 0.801 2 A CB 0.376 19.373 19.000 -0.006 0.000 1.342 2 A HN 1.807 nan 8.150 nan 0.000 0.440 3 c N 0.891 119.491 118.600 -0.001 0.000 2.741 3 c HA 0.452 5.021 4.570 -0.001 0.000 0.403 3 c C 0.547 174.646 174.090 0.015 0.000 1.282 3 c CA 0.139 56.474 56.329 0.010 0.000 2.053 3 c CB -0.991 41.528 42.510 0.015 0.000 2.731 3 c HN 0.878 nan 8.230 nan 0.000 0.680 4 E N 1.715 121.929 120.200 0.025 0.000 2.366 4 E HA 0.490 4.839 4.350 -0.001 0.000 0.278 4 E C -3.093 173.528 176.600 0.035 0.000 0.923 4 E CA -1.806 54.608 56.400 0.023 0.000 0.761 4 E CB 1.651 31.362 29.700 0.018 0.000 1.231 4 E HN 0.367 nan 8.360 nan 0.000 0.443 5 P HA -0.022 nan 4.420 nan 0.000 0.268 5 P C 0.136 177.450 177.300 0.024 0.000 1.205 5 P CA -0.307 62.809 63.100 0.027 0.000 0.771 5 P CB 0.807 32.515 31.700 0.013 0.000 0.858 6 V N 5.335 125.263 119.914 0.023 0.000 2.585 6 V HA 0.038 4.157 4.120 -0.001 0.000 0.296 6 V C 1.816 177.896 176.094 -0.023 0.000 1.035 6 V CA 0.652 62.954 62.300 0.003 0.000 1.084 6 V CB -0.177 31.618 31.823 -0.046 0.000 0.953 6 V HN 0.589 nan 8.190 nan 0.000 0.483 7 R N 3.226 123.714 120.500 -0.020 0.000 2.509 7 R HA 0.378 4.718 4.340 -0.001 0.000 0.297 7 R C 0.015 176.290 176.300 -0.041 0.000 0.951 7 R CA -0.242 55.840 56.100 -0.029 0.000 1.103 7 R CB 0.545 30.832 30.300 -0.021 0.000 1.283 7 R HN 0.573 nan 8.270 nan 0.000 0.534 8 I N 3.136 123.679 120.570 -0.045 0.000 2.505 8 I HA 0.048 4.217 4.170 -0.001 0.000 0.287 8 I C -1.546 174.529 176.117 -0.070 0.000 1.104 8 I CA -1.766 59.499 61.300 -0.059 0.000 1.387 8 I CB 0.900 38.866 38.000 -0.058 0.000 1.404 8 I HN -0.224 nan 8.210 nan 0.000 0.528 9 P HA -0.242 nan 4.420 nan 0.000 0.216 9 P C 1.694 178.954 177.300 -0.066 0.000 1.167 9 P CA 1.610 64.674 63.100 -0.060 0.000 0.914 9 P CB 0.153 31.822 31.700 -0.051 0.000 0.793 10 L N -1.758 119.427 121.223 -0.064 0.000 2.265 10 L HA -0.177 4.162 4.340 -0.001 0.000 0.215 10 L C 2.065 178.883 176.870 -0.086 0.000 1.117 10 L CA 1.136 55.940 54.840 -0.059 0.000 0.782 10 L CB -0.794 41.238 42.059 -0.045 0.000 0.914 10 L HN 0.107 nan 8.230 nan 0.000 0.441 11 c N -0.734 117.795 118.600 -0.119 0.000 2.618 11 c HA -0.006 4.563 4.570 -0.001 0.000 0.264 11 c C 2.423 176.356 174.090 -0.260 0.000 1.334 11 c CA -0.200 56.008 56.329 -0.201 0.000 1.731 11 c CB -0.731 41.658 42.510 -0.202 0.000 1.852 11 c HN 0.420 nan 8.230 nan 0.000 0.566 12 K N 1.996 122.292 120.400 -0.175 0.000 2.280 12 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 12 K C 2.048 178.555 176.600 -0.154 0.000 1.047 12 K CA 1.670 57.860 56.287 -0.162 0.000 0.942 12 K CB -0.170 32.270 32.500 -0.101 0.000 0.739 12 K HN 0.640 nan 8.250 nan 0.000 0.457 13 S N 0.554 116.174 115.700 -0.133 0.000 2.522 13 S HA 0.013 4.483 4.470 -0.001 0.000 0.227 13 S C 0.870 175.398 174.600 -0.120 0.000 0.986 13 S CA 0.010 58.154 58.200 -0.094 0.000 0.929 13 S CB -0.314 62.854 63.200 -0.053 0.000 0.769 13 S HN 0.083 nan 8.310 nan 0.000 0.529 14 L N 1.366 122.447 121.223 -0.237 0.000 2.453 14 L HA 0.286 4.625 4.340 -0.001 0.000 0.261 14 L C -1.179 175.530 176.870 -0.268 0.000 1.179 14 L CA -2.008 52.644 54.840 -0.312 0.000 0.813 14 L CB 0.167 41.794 42.059 -0.719 0.000 1.110 14 L HN -0.010 nan 8.230 nan 0.000 0.466 15 P HA -0.156 nan 4.420 nan 0.000 0.216 15 P C -0.635 176.755 177.300 0.150 0.000 1.153 15 P CA 1.094 64.256 63.100 0.103 0.000 0.858 15 P CB 0.003 31.874 31.700 0.284 0.000 0.789 16 W N 0.627 121.950 121.300 0.038 0.000 2.436 16 W HA 0.449 5.108 4.660 -0.001 0.000 0.347 16 W C 0.638 177.162 176.519 0.008 0.000 1.136 16 W CA -0.742 56.617 57.345 0.022 0.000 1.286 16 W CB 0.588 30.059 29.460 0.018 0.000 1.253 16 W HN -0.045 nan 8.180 nan 0.000 0.617 17 E N 1.656 121.950 120.200 0.156 0.000 2.676 17 E HA 0.179 4.528 4.350 -0.001 0.000 0.225 17 E C -0.050 176.620 176.600 0.116 0.000 0.944 17 E CA -0.314 56.109 56.400 0.039 0.000 1.156 17 E CB 0.333 30.037 29.700 0.006 0.000 1.117 17 E HN 0.305 nan 8.360 nan 0.000 0.523 18 M N 1.819 121.551 119.600 0.221 0.000 2.243 18 M HA 0.430 4.909 4.480 -0.001 0.000 0.324 18 M C -0.364 176.058 176.300 0.204 0.000 1.031 18 M CA -0.350 55.046 55.300 0.159 0.000 0.949 18 M CB 1.469 34.131 32.600 0.103 0.000 1.615 18 M HN 0.015 nan 8.290 nan 0.000 0.430 19 T N 2.009 116.647 114.554 0.140 0.000 2.676 19 T HA 0.767 5.116 4.350 -0.001 0.000 0.269 19 T C -1.418 173.306 174.700 0.040 0.000 0.952 19 T CA -0.541 61.624 62.100 0.109 0.000 1.040 19 T CB 2.317 71.272 68.868 0.144 0.000 1.352 19 T HN 0.723 nan 8.240 nan 0.000 0.554 20 K N 1.037 121.442 120.400 0.008 0.000 2.572 20 K HA 0.458 4.777 4.320 -0.001 0.000 0.263 20 K C -1.402 175.177 176.600 -0.034 0.000 0.932 20 K CA -0.787 55.494 56.287 -0.010 0.000 0.838 20 K CB 1.506 33.996 32.500 -0.017 0.000 1.366 20 K HN 0.465 nan 8.250 nan 0.000 0.425 21 M N 3.164 122.754 119.600 -0.017 0.000 2.528 21 M HA 0.453 4.932 4.480 -0.001 0.000 0.318 21 M C -2.187 174.108 176.300 -0.007 0.000 1.195 21 M CA -2.474 52.814 55.300 -0.020 0.000 1.000 21 M CB 0.561 33.170 32.600 0.014 0.000 1.615 21 M HN 0.539 nan 8.290 nan 0.000 0.469 22 P HA 0.165 nan 4.420 nan 0.000 0.274 22 P C -0.904 176.303 177.300 -0.156 0.000 1.231 22 P CA -0.336 62.747 63.100 -0.028 0.000 0.790 22 P CB 0.367 32.082 31.700 0.024 0.000 0.951 23 N N 1.007 119.589 118.700 -0.197 0.000 2.381 23 N HA -0.007 4.732 4.740 -0.001 0.000 0.289 23 N C 0.913 176.071 175.510 -0.587 0.000 1.288 23 N CA -0.034 52.778 53.050 -0.396 0.000 0.960 23 N CB -0.720 37.629 38.487 -0.232 0.000 1.116 23 N HN 0.358 nan 8.380 nan 0.000 0.557 24 H N -1.002 117.837 119.070 -0.385 0.000 2.543 24 H HA 0.208 4.764 4.556 -0.001 0.000 0.269 24 H C 0.333 175.230 175.328 -0.718 0.000 1.005 24 H CA 0.114 55.858 56.048 -0.507 0.000 1.146 24 H CB 0.154 29.686 29.762 -0.382 0.000 1.353 24 H HN 0.247 nan 8.280 nan 0.000 0.595 25 L N -0.054 120.755 121.223 -0.690 0.000 2.693 25 L HA 0.079 4.418 4.340 -0.001 0.000 0.235 25 L C 0.327 176.833 176.870 -0.607 0.000 1.127 25 L CA 0.388 54.810 54.840 -0.697 0.000 0.914 25 L CB -0.391 41.151 42.059 -0.862 0.000 1.193 25 L HN 0.379 nan 8.230 nan 0.000 0.502 26 H N -1.292 117.613 119.070 -0.275 0.000 3.022 26 H HA -0.154 4.401 4.556 -0.001 0.000 0.258 26 H C 0.267 175.552 175.328 -0.070 0.000 1.212 26 H CA 0.341 56.305 56.048 -0.140 0.000 1.126 26 H CB -1.745 27.964 29.762 -0.088 0.000 1.267 26 H HN 0.361 nan 8.280 nan 0.000 0.345 27 H N 0.148 119.222 119.070 0.005 0.000 2.764 27 H HA 0.195 4.750 4.556 -0.001 0.000 0.341 27 H C 1.182 176.520 175.328 0.016 0.000 1.072 27 H CA 0.383 56.447 56.048 0.026 0.000 1.444 27 H CB 1.313 31.092 29.762 0.029 0.000 1.458 27 H HN 0.126 nan 8.280 nan 0.000 0.572 28 S N 1.406 117.199 115.700 0.154 0.000 2.470 28 S HA -0.014 4.455 4.470 -0.001 0.000 0.225 28 S C 0.855 175.493 174.600 0.063 0.000 1.006 28 S CA 0.870 59.123 58.200 0.087 0.000 0.934 28 S CB 0.267 63.507 63.200 0.067 0.000 0.778 28 S HN 0.853 nan 8.310 nan 0.000 0.517 29 T N -1.862 112.728 114.554 0.061 0.000 2.907 29 T HA 0.427 4.776 4.350 -0.001 0.000 0.292 29 T C 0.257 174.968 174.700 0.019 0.000 1.043 29 T CA -0.728 61.389 62.100 0.027 0.000 1.003 29 T CB 1.844 70.714 68.868 0.003 0.000 1.084 29 T HN -0.005 nan 8.240 nan 0.000 0.483 30 Q N 1.070 120.879 119.800 0.014 0.000 2.224 30 Q HA 0.011 4.350 4.340 -0.001 0.000 0.203 30 Q C 2.293 178.275 176.000 -0.031 0.000 0.970 30 Q CA 1.386 57.197 55.803 0.013 0.000 0.865 30 Q CB -0.580 28.167 28.738 0.016 0.000 0.922 30 Q HN 0.929 nan 8.270 nan 0.000 0.445 31 A N 1.302 124.096 122.820 -0.044 0.000 1.927 31 A HA -0.261 4.059 4.320 -0.001 0.000 0.220 31 A C 1.823 179.337 177.584 -0.117 0.000 1.185 31 A CA 1.865 53.862 52.037 -0.066 0.000 0.639 31 A CB -0.704 18.264 19.000 -0.053 0.000 0.820 31 A HN 0.461 nan 8.150 nan 0.000 0.451 32 N N -0.232 118.356 118.700 -0.186 0.000 2.331 32 N HA -0.009 4.730 4.740 -0.001 0.000 0.180 32 N C 1.813 177.047 175.510 -0.459 0.000 1.019 32 N CA 1.140 53.979 53.050 -0.351 0.000 0.881 32 N CB -0.292 37.897 38.487 -0.497 0.000 0.972 32 N HN 0.499 nan 8.380 nan 0.000 0.435 33 A N 1.055 123.710 122.820 -0.275 0.000 1.968 33 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 33 A C 2.243 179.764 177.584 -0.105 0.000 1.169 33 A CA 0.532 52.593 52.037 0.040 0.000 0.638 33 A CB -0.383 18.788 19.000 0.285 0.000 0.812 33 A HN 0.154 nan 8.150 nan 0.000 0.446 34 I N -0.882 119.622 120.570 -0.109 0.000 2.179 34 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 34 I C 2.398 178.433 176.117 -0.137 0.000 1.088 34 I CA 1.081 62.312 61.300 -0.115 0.000 1.357 34 I CB -0.254 37.696 38.000 -0.084 0.000 1.051 34 I HN 0.347 nan 8.210 nan 0.000 0.409 35 L N 1.096 122.238 121.223 -0.135 0.000 2.083 35 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 35 L C 2.556 179.338 176.870 -0.145 0.000 1.083 35 L CA 2.088 56.853 54.840 -0.125 0.000 0.752 35 L CB -0.829 41.162 42.059 -0.113 0.000 0.899 35 L HN 0.198 nan 8.230 nan 0.000 0.433 36 A N -0.985 121.739 122.820 -0.160 0.000 1.858 36 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 36 A C 2.207 179.629 177.584 -0.270 0.000 1.190 36 A CA 2.058 53.990 52.037 -0.175 0.000 0.617 36 A CB -0.553 18.420 19.000 -0.044 0.000 0.827 36 A HN 0.434 nan 8.150 nan 0.000 0.443 37 M N -0.333 119.050 119.600 -0.362 0.000 2.195 37 M HA -0.191 4.288 4.480 -0.001 0.000 0.260 37 M C 1.836 178.073 176.300 -0.104 0.000 1.066 37 M CA 1.496 56.663 55.300 -0.222 0.000 1.089 37 M CB -1.418 31.035 32.600 -0.245 0.000 1.377 37 M HN 0.550 nan 8.290 nan 0.000 0.411 38 E N 0.330 120.447 120.200 -0.138 0.000 2.160 38 E HA -0.253 4.096 4.350 -0.001 0.000 0.195 38 E C 1.979 178.492 176.600 -0.145 0.000 0.991 38 E CA 1.467 57.797 56.400 -0.116 0.000 0.810 38 E CB -0.208 29.424 29.700 -0.112 0.000 0.742 38 E HN 0.694 nan 8.360 nan 0.000 0.466 39 Q N -0.186 119.472 119.800 -0.236 0.000 2.291 39 Q HA -0.125 4.214 4.340 -0.001 0.000 0.205 39 Q C 1.284 177.019 176.000 -0.442 0.000 0.970 39 Q CA 1.146 56.729 55.803 -0.366 0.000 0.876 39 Q CB -0.137 28.294 28.738 -0.512 0.000 0.935 39 Q HN 0.301 nan 8.270 nan 0.000 0.455 40 F N 1.063 120.941 119.950 -0.121 0.000 2.765 40 F HA 0.214 4.740 4.527 -0.001 0.000 0.302 40 F C 1.743 177.498 175.800 -0.075 0.000 1.111 40 F CA -0.148 57.797 58.000 -0.092 0.000 1.359 40 F CB 0.400 39.347 39.000 -0.089 0.000 1.097 40 F HN 0.101 nan 8.300 nan 0.000 0.577 41 E N 0.489 120.710 120.200 0.035 0.000 2.085 41 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 41 E C 2.554 179.148 176.600 -0.010 0.000 0.994 41 E CA 1.149 57.552 56.400 0.004 0.000 0.801 41 E CB -0.360 29.321 29.700 -0.032 0.000 0.743 41 E HN 0.509 nan 8.360 nan 0.000 0.453 42 G N 1.200 109.983 108.800 -0.029 0.000 2.433 42 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.216 42 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.216 42 G C 1.520 176.411 174.900 -0.014 0.000 1.186 42 G CA 0.591 45.665 45.100 -0.043 0.000 0.779 42 G HN 0.152 nan 8.290 nan 0.000 0.543 43 L N 0.450 121.704 121.223 0.052 0.000 2.046 43 L HA 0.095 4.434 4.340 -0.001 0.000 0.208 43 L C 2.744 179.652 176.870 0.063 0.000 1.077 43 L CA 1.319 56.224 54.840 0.109 0.000 0.747 43 L CB -0.437 41.769 42.059 0.243 0.000 0.896 43 L HN 0.206 nan 8.230 nan 0.000 0.432 44 L N -0.839 120.419 121.223 0.058 0.000 2.131 44 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 44 L C 2.332 179.100 176.870 -0.171 0.000 1.092 44 L CA 1.162 56.002 54.840 0.001 0.000 0.759 44 L CB -1.073 41.003 42.059 0.029 0.000 0.903 44 L HN 0.471 nan 8.230 nan 0.000 0.435 45 G N -1.137 107.554 108.800 -0.182 0.000 2.598 45 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.215 45 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.215 45 G C 1.599 176.224 174.900 -0.458 0.000 1.131 45 G CA 0.971 45.871 45.100 -0.333 0.000 0.785 45 G HN 0.457 nan 8.290 nan 0.000 0.539 46 T N -2.835 111.569 114.554 -0.249 0.000 3.088 46 T HA 0.004 4.353 4.350 -0.001 0.000 0.259 46 T C 1.135 175.812 174.700 -0.038 0.000 1.122 46 T CA 0.609 62.651 62.100 -0.096 0.000 1.095 46 T CB -0.360 68.530 68.868 0.036 0.000 0.930 46 T HN 0.492 nan 8.240 nan 0.000 0.508 47 H N -0.292 118.823 119.070 0.076 0.000 2.770 47 H HA -0.155 4.400 4.556 -0.001 0.000 0.309 47 H C 1.667 177.039 175.328 0.072 0.000 1.206 47 H CA 0.678 56.767 56.048 0.069 0.000 1.147 47 H CB -2.494 27.299 29.762 0.052 0.000 1.422 47 H HN 0.787 nan 8.280 nan 0.000 0.420 48 c N -2.161 116.523 118.600 0.139 0.000 2.456 48 c HA 0.364 4.933 4.570 -0.001 0.000 0.279 48 c C 1.448 175.602 174.090 0.107 0.000 1.427 48 c CA 0.381 56.784 56.329 0.123 0.000 1.778 48 c CB 0.053 42.639 42.510 0.127 0.000 1.842 48 c HN 0.640 nan 8.230 nan 0.000 0.531 49 S N 0.795 116.569 115.700 0.123 0.000 2.592 49 S HA 0.489 4.958 4.470 -0.001 0.000 0.275 49 S C -2.233 172.439 174.600 0.121 0.000 1.169 49 S CA -0.531 57.730 58.200 0.101 0.000 0.958 49 S CB 1.694 64.946 63.200 0.087 0.000 1.095 49 S HN 0.153 nan 8.310 nan 0.000 0.471 50 P HA 0.099 nan 4.420 nan 0.000 0.237 50 P C 0.112 177.482 177.300 0.116 0.000 1.178 50 P CA 0.664 63.824 63.100 0.100 0.000 0.766 50 P CB 0.149 31.885 31.700 0.060 0.000 0.876 51 D N -0.768 119.703 120.400 0.119 0.000 2.360 51 D HA 0.016 4.655 4.640 -0.001 0.000 0.210 51 D C 1.823 178.291 176.300 0.279 0.000 1.047 51 D CA -0.072 54.030 54.000 0.169 0.000 0.854 51 D CB -0.019 40.840 40.800 0.099 0.000 0.936 51 D HN 0.077 nan 8.370 nan 0.000 0.514 52 L N 1.163 122.529 121.223 0.239 0.000 2.012 52 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 52 L C 2.085 179.115 176.870 0.266 0.000 1.073 52 L CA 1.391 56.402 54.840 0.286 0.000 0.748 52 L CB -0.617 41.573 42.059 0.218 0.000 0.891 52 L HN -0.006 nan 8.230 nan 0.000 0.431 53 L N -1.235 120.112 121.223 0.207 0.000 2.017 53 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 53 L C 2.338 179.323 176.870 0.192 0.000 1.073 53 L CA 1.992 56.922 54.840 0.150 0.000 0.745 53 L CB -0.918 41.211 42.059 0.118 0.000 0.894 53 L HN 0.383 nan 8.230 nan 0.000 0.432 54 F N -0.786 119.257 119.950 0.154 0.000 2.095 54 F HA -0.298 4.228 4.527 -0.001 0.000 0.298 54 F C 2.239 178.202 175.800 0.272 0.000 1.104 54 F CA 1.968 60.097 58.000 0.216 0.000 1.232 54 F CB -0.539 38.595 39.000 0.225 0.000 0.987 54 F HN 0.235 nan 8.300 nan 0.000 0.475 55 F N 1.017 121.181 119.950 0.356 0.000 2.069 55 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 55 F C 1.925 177.775 175.800 0.083 0.000 1.113 55 F CA 1.917 60.055 58.000 0.231 0.000 1.214 55 F CB -0.901 38.247 39.000 0.248 0.000 0.978 55 F HN -0.021 nan 8.300 nan 0.000 0.474 56 L N -0.637 120.500 121.223 -0.144 0.000 2.042 56 L HA -0.306 4.033 4.340 -0.001 0.000 0.210 56 L C 2.616 179.465 176.870 -0.036 0.000 1.076 56 L CA 1.511 56.219 54.840 -0.220 0.000 0.749 56 L CB -1.116 40.858 42.059 -0.142 0.000 0.893 56 L HN 0.283 nan 8.230 nan 0.000 0.432 57 c N -0.429 118.157 118.600 -0.024 0.000 2.450 57 c HA -0.014 4.555 4.570 -0.001 0.000 0.279 57 c C 3.078 177.231 174.090 0.103 0.000 1.335 57 c CA 0.420 56.770 56.329 0.035 0.000 1.749 57 c CB -1.047 41.422 42.510 -0.068 0.000 1.963 57 c HN 0.591 nan 8.230 nan 0.000 0.501 58 A N -0.041 122.744 122.820 -0.058 0.000 2.015 58 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 58 A C 2.157 179.688 177.584 -0.089 0.000 1.163 58 A CA 1.489 53.447 52.037 -0.132 0.000 0.646 58 A CB -0.302 18.496 19.000 -0.337 0.000 0.806 58 A HN 0.482 nan 8.150 nan 0.000 0.448 59 M N -2.340 117.130 119.600 -0.217 0.000 2.299 59 M HA 0.098 4.577 4.480 -0.001 0.000 0.264 59 M C 1.827 177.934 176.300 -0.321 0.000 1.095 59 M CA 1.197 56.322 55.300 -0.293 0.000 1.165 59 M CB -1.233 30.966 32.600 -0.668 0.000 1.349 59 M HN 0.537 nan 8.290 nan 0.000 0.446 60 Y N 0.177 120.403 120.300 -0.124 0.000 2.420 60 Y HA 0.221 4.770 4.550 -0.001 0.000 0.292 60 Y C 1.146 177.033 175.900 -0.021 0.000 1.119 60 Y CA 0.670 58.739 58.100 -0.052 0.000 1.229 60 Y CB 0.166 38.616 38.460 -0.016 0.000 1.026 60 Y HN 0.221 nan 8.280 nan 0.000 0.554 61 A N 0.750 123.653 122.820 0.139 0.000 3.409 61 A HA 0.336 4.655 4.320 -0.001 0.000 0.282 61 A C -2.824 174.899 177.584 0.232 0.000 1.064 61 A CA -1.273 50.853 52.037 0.148 0.000 0.889 61 A CB -0.236 18.857 19.000 0.155 0.000 1.251 61 A HN -0.130 nan 8.150 nan 0.000 0.538 62 P HA 0.080 nan 4.420 nan 0.000 0.269 62 P C 0.353 177.553 177.300 -0.167 0.000 1.209 62 P CA 0.204 63.252 63.100 -0.087 0.000 0.776 62 P CB 0.940 32.549 31.700 -0.153 0.000 0.876 63 I N 2.505 122.702 120.570 -0.622 0.000 2.775 63 I HA -0.067 4.103 4.170 -0.001 0.000 0.290 63 I C 0.455 176.446 176.117 -0.211 0.000 1.203 63 I CA -0.022 60.895 61.300 -0.639 0.000 1.433 63 I CB 0.305 37.728 38.000 -0.961 0.000 1.354 63 I HN 0.382 nan 8.210 nan 0.000 0.579 64 c N 7.288 125.843 118.600 -0.076 0.000 2.585 64 c HA 0.556 5.125 4.570 -0.001 0.000 0.406 64 c C 0.559 174.630 174.090 -0.030 0.000 1.312 64 c CA 0.162 56.474 56.329 -0.028 0.000 1.924 64 c CB -0.588 41.927 42.510 0.008 0.000 2.578 64 c HN 0.888 nan 8.230 nan 0.000 0.580 65 T N 3.377 117.918 114.554 -0.022 0.000 2.883 65 T HA 0.472 4.821 4.350 -0.001 0.000 0.296 65 T C 0.780 175.437 174.700 -0.073 0.000 1.117 65 T CA -0.758 61.317 62.100 -0.042 0.000 1.006 65 T CB 1.090 69.944 68.868 -0.024 0.000 1.191 65 T HN 0.515 nan 8.240 nan 0.000 0.508 66 I N -0.022 120.482 120.570 -0.110 0.000 2.584 66 I HA 0.035 4.204 4.170 -0.001 0.000 0.255 66 I C 0.753 176.755 176.117 -0.192 0.000 1.145 66 I CA 0.559 61.786 61.300 -0.121 0.000 1.462 66 I CB 0.002 37.940 38.000 -0.104 0.000 1.102 66 I HN 0.668 nan 8.210 nan 0.000 0.433 67 D N 0.940 121.146 120.400 -0.324 0.000 2.360 67 D HA 0.110 4.749 4.640 -0.001 0.000 0.242 67 D C 0.131 176.129 176.300 -0.503 0.000 1.184 67 D CA 0.008 53.644 54.000 -0.607 0.000 0.930 67 D CB 0.729 40.837 40.800 -1.152 0.000 1.161 67 D HN 0.076 nan 8.370 nan 0.000 0.447 68 F N -0.432 119.493 119.950 -0.042 0.000 2.983 68 F HA -0.229 4.297 4.527 -0.001 0.000 0.288 68 F C 1.617 177.374 175.800 -0.072 0.000 0.980 68 F CA -0.353 57.626 58.000 -0.035 0.000 0.965 68 F CB -1.315 37.673 39.000 -0.019 0.000 0.967 68 F HN 0.300 nan 8.300 nan 0.000 0.800 69 Q N 0.894 120.670 119.800 -0.040 0.000 2.045 69 Q HA -0.198 4.141 4.340 -0.001 0.000 0.206 69 Q C 1.967 177.834 176.000 -0.221 0.000 0.991 69 Q CA 2.504 58.181 55.803 -0.210 0.000 0.851 69 Q CB -0.158 28.326 28.738 -0.423 0.000 0.911 69 Q HN 0.672 nan 8.270 nan 0.000 0.418 70 H N -0.874 118.241 119.070 0.076 0.000 2.448 70 H HA 0.224 4.779 4.556 -0.001 0.000 0.292 70 H C 0.044 175.410 175.328 0.064 0.000 1.035 70 H CA 1.047 57.132 56.048 0.061 0.000 1.349 70 H CB 0.399 30.196 29.762 0.057 0.000 1.425 70 H HN 0.359 nan 8.280 nan 0.000 0.539 71 E N 1.306 121.615 120.200 0.183 0.000 2.373 71 E HA 0.268 4.617 4.350 -0.001 0.000 0.251 71 E C -2.761 173.928 176.600 0.149 0.000 0.923 71 E CA -2.246 54.242 56.400 0.147 0.000 0.798 71 E CB 1.738 31.521 29.700 0.138 0.000 1.303 71 E HN -0.011 nan 8.360 nan 0.000 0.412 72 P HA -0.052 nan 4.420 nan 0.000 0.270 72 P C 0.052 177.432 177.300 0.133 0.000 1.221 72 P CA -0.038 63.129 63.100 0.111 0.000 0.788 72 P CB 0.551 32.218 31.700 -0.055 0.000 0.904 73 I N 0.793 121.398 120.570 0.059 0.000 2.813 73 I HA -0.041 4.128 4.170 -0.001 0.000 0.287 73 I C 0.518 176.609 176.117 -0.042 0.000 1.196 73 I CA 0.533 61.760 61.300 -0.122 0.000 1.421 73 I CB 0.243 38.215 38.000 -0.046 0.000 1.365 73 I HN 0.207 nan 8.210 nan 0.000 0.591 74 K N 7.642 127.906 120.400 -0.227 0.000 2.185 74 K HA 0.528 4.847 4.320 -0.001 0.000 0.240 74 K C -2.445 174.076 176.600 -0.132 0.000 0.983 74 K CA -1.664 54.430 56.287 -0.322 0.000 0.873 74 K CB 1.194 33.382 32.500 -0.520 0.000 1.118 74 K HN 0.396 nan 8.250 nan 0.000 0.441 75 P HA 0.094 nan 4.420 nan 0.000 0.274 75 P C -0.318 177.056 177.300 0.123 0.000 1.231 75 P CA -0.420 62.783 63.100 0.173 0.000 0.790 75 P CB 0.464 32.380 31.700 0.360 0.000 0.951 76 c N 2.923 121.600 118.600 0.128 0.000 2.679 76 c HA 0.047 4.616 4.570 -0.001 0.000 0.417 76 c C 2.514 176.626 174.090 0.036 0.000 1.302 76 c CA -0.064 56.290 56.329 0.043 0.000 1.973 76 c CB -0.934 41.589 42.510 0.022 0.000 2.715 76 c HN 0.741 nan 8.230 nan 0.000 0.628 77 K N 1.654 122.047 120.400 -0.011 0.000 2.152 77 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 77 K C 2.087 178.652 176.600 -0.059 0.000 1.048 77 K CA 2.143 58.411 56.287 -0.031 0.000 0.933 77 K CB -0.128 32.349 32.500 -0.039 0.000 0.721 77 K HN 0.872 nan 8.250 nan 0.000 0.447 78 S N -0.257 115.414 115.700 -0.048 0.000 2.402 78 S HA -0.092 4.377 4.470 -0.001 0.000 0.229 78 S C 1.971 176.521 174.600 -0.083 0.000 1.021 78 S CA 1.205 59.366 58.200 -0.066 0.000 0.974 78 S CB -0.404 62.766 63.200 -0.050 0.000 0.800 78 S HN 0.127 nan 8.310 nan 0.000 0.484 79 V N 1.184 121.069 119.914 -0.048 0.000 2.358 79 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 79 V C 2.898 178.907 176.094 -0.142 0.000 1.047 79 V CA 1.472 63.753 62.300 -0.031 0.000 1.035 79 V CB -1.225 30.660 31.823 0.104 0.000 0.658 79 V HN 0.825 nan 8.190 nan 0.000 0.452 80 c N 0.554 119.000 118.600 -0.257 0.000 2.429 80 c HA -0.166 4.404 4.570 -0.001 0.000 0.277 80 c C 2.719 176.504 174.090 -0.507 0.000 1.262 80 c CA 1.546 57.470 56.329 -0.675 0.000 1.733 80 c CB -0.963 41.251 42.510 -0.494 0.000 2.010 80 c HN 0.656 nan 8.230 nan 0.000 0.483 81 E N -0.213 119.794 120.200 -0.321 0.000 2.110 81 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 81 E C 2.460 178.887 176.600 -0.288 0.000 0.988 81 E CA 1.002 57.221 56.400 -0.302 0.000 0.804 81 E CB -0.201 29.385 29.700 -0.190 0.000 0.745 81 E HN 0.641 nan 8.360 nan 0.000 0.458 82 R N 0.355 120.726 120.500 -0.216 0.000 2.090 82 R HA -0.032 4.307 4.340 -0.001 0.000 0.228 82 R C 2.362 178.555 176.300 -0.179 0.000 1.110 82 R CA 0.982 56.985 56.100 -0.161 0.000 0.973 82 R CB -0.204 30.037 30.300 -0.100 0.000 0.869 82 R HN 0.088 nan 8.270 nan 0.000 0.440 83 A N 1.180 123.873 122.820 -0.211 0.000 1.898 83 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 83 A C 2.145 179.513 177.584 -0.360 0.000 1.181 83 A CA 1.127 53.078 52.037 -0.143 0.000 0.620 83 A CB -0.419 18.567 19.000 -0.023 0.000 0.819 83 A HN 0.186 nan 8.150 nan 0.000 0.442 84 R N -0.583 119.420 120.500 -0.828 0.000 2.075 84 R HA -0.177 4.162 4.340 -0.001 0.000 0.232 84 R C 2.430 178.379 176.300 -0.584 0.000 1.126 84 R CA 1.740 57.045 56.100 -1.325 0.000 0.963 84 R CB -0.309 29.027 30.300 -1.606 0.000 0.858 84 R HN 0.730 nan 8.270 nan 0.000 0.435 85 Q N -0.790 118.777 119.800 -0.388 0.000 2.096 85 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 85 Q C 1.764 177.684 176.000 -0.132 0.000 0.982 85 Q CA 1.955 57.626 55.803 -0.219 0.000 0.850 85 Q CB -0.207 28.429 28.738 -0.169 0.000 0.901 85 Q HN 0.509 nan 8.270 nan 0.000 0.422 86 G N -1.075 107.661 108.800 -0.106 0.000 2.453 86 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.215 86 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.215 86 G C 1.223 176.135 174.900 0.020 0.000 1.147 86 G CA 0.702 45.785 45.100 -0.028 0.000 0.802 86 G HN 0.440 nan 8.290 nan 0.000 0.535 87 c N -0.310 118.307 118.600 0.029 0.000 2.558 87 c HA 0.227 4.797 4.570 -0.001 0.000 0.288 87 c C 2.489 176.689 174.090 0.184 0.000 1.338 87 c CA 0.335 56.754 56.329 0.150 0.000 1.760 87 c CB 0.410 43.093 42.510 0.288 0.000 2.159 87 c HN 0.584 nan 8.230 nan 0.000 0.518 88 E N 2.404 122.658 120.200 0.091 0.000 2.097 88 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 88 E C -0.828 175.842 176.600 0.116 0.000 1.000 88 E CA 2.147 58.630 56.400 0.137 0.000 0.804 88 E CB -1.028 28.665 29.700 -0.012 0.000 0.740 88 E HN 0.394 nan 8.360 nan 0.000 0.454 89 P HA -0.135 nan 4.420 nan 0.000 0.218 89 P C 1.044 178.376 177.300 0.054 0.000 1.148 89 P CA 1.063 64.186 63.100 0.038 0.000 0.822 89 P CB 0.034 31.743 31.700 0.016 0.000 0.784 90 I N -1.390 119.249 120.570 0.115 0.000 2.233 90 I HA -0.135 4.034 4.170 -0.001 0.000 0.243 90 I C 2.262 178.532 176.117 0.255 0.000 1.093 90 I CA 1.327 62.734 61.300 0.178 0.000 1.380 90 I CB -1.461 36.679 38.000 0.234 0.000 1.067 90 I HN -0.022 nan 8.210 nan 0.000 0.413 91 L N 0.225 121.613 121.223 0.274 0.000 2.046 91 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 91 L C 2.562 179.577 176.870 0.242 0.000 1.077 91 L CA 1.365 56.405 54.840 0.333 0.000 0.747 91 L CB -0.455 41.812 42.059 0.347 0.000 0.896 91 L HN 0.138 nan 8.230 nan 0.000 0.432 92 I N -0.124 120.527 120.570 0.134 0.000 2.226 92 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 92 I C 2.662 178.748 176.117 -0.051 0.000 1.100 92 I CA 1.300 62.629 61.300 0.048 0.000 1.374 92 I CB -0.328 37.689 38.000 0.030 0.000 1.057 92 I HN 0.256 nan 8.210 nan 0.000 0.413 93 K N 0.833 121.139 120.400 -0.157 0.000 2.211 93 K HA -0.184 4.135 4.320 -0.001 0.000 0.204 93 K C 0.597 176.855 176.600 -0.570 0.000 1.047 93 K CA 1.557 57.591 56.287 -0.421 0.000 0.935 93 K CB 0.014 32.120 32.500 -0.656 0.000 0.728 93 K HN 0.378 nan 8.250 nan 0.000 0.452 94 Y N 0.458 120.786 120.300 0.048 0.000 2.734 94 Y HA 0.348 4.897 4.550 -0.001 0.000 0.278 94 Y C -0.589 175.235 175.900 -0.126 0.000 1.108 94 Y CA -0.819 57.296 58.100 0.026 0.000 1.211 94 Y CB 0.543 39.074 38.460 0.117 0.000 1.182 94 Y HN -0.080 nan 8.280 nan 0.000 0.547 95 R N 1.652 122.105 120.500 -0.078 0.000 3.205 95 R HA -0.182 4.157 4.340 -0.001 0.000 0.249 95 R C -1.133 174.886 176.300 -0.468 0.000 0.937 95 R CA 0.706 56.675 56.100 -0.219 0.000 0.641 95 R CB -1.994 28.177 30.300 -0.215 0.000 1.114 95 R HN 0.489 nan 8.270 nan 0.000 0.451 96 H N -1.655 117.480 119.070 0.108 0.000 2.966 96 H HA 0.586 5.141 4.556 -0.001 0.000 0.330 96 H C -0.087 175.321 175.328 0.133 0.000 1.292 96 H CA -0.284 55.832 56.048 0.113 0.000 1.127 96 H CB 2.207 32.045 29.762 0.127 0.000 1.863 96 H HN 0.313 nan 8.280 nan 0.000 0.543 97 S N -0.629 115.248 115.700 0.294 0.000 2.671 97 S HA 0.255 4.724 4.470 -0.001 0.000 0.277 97 S C -1.011 173.790 174.600 0.334 0.000 1.165 97 S CA -1.080 57.283 58.200 0.272 0.000 0.822 97 S CB 2.035 65.357 63.200 0.203 0.000 1.150 97 S HN 0.640 nan 8.310 nan 0.000 0.479 98 W N 3.834 125.210 121.300 0.126 0.000 2.322 98 W HA 0.230 4.890 4.660 -0.001 0.000 0.328 98 W C -2.224 174.379 176.519 0.140 0.000 1.395 98 W CA -1.062 56.364 57.345 0.134 0.000 1.267 98 W CB 0.463 29.976 29.460 0.089 0.000 1.259 98 W HN 0.530 nan 8.180 nan 0.000 0.560 99 P HA -0.087 nan 4.420 nan 0.000 0.268 99 P C 0.461 177.763 177.300 0.002 0.000 1.205 99 P CA 0.451 63.531 63.100 -0.035 0.000 0.771 99 P CB 0.950 32.618 31.700 -0.053 0.000 0.858 100 E N 2.029 122.265 120.200 0.061 0.000 2.130 100 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 100 E C 1.644 178.281 176.600 0.062 0.000 0.998 100 E CA 1.876 58.325 56.400 0.081 0.000 0.806 100 E CB -0.100 29.642 29.700 0.070 0.000 0.738 100 E HN 0.553 nan 8.360 nan 0.000 0.459 101 S N 0.030 115.746 115.700 0.026 0.000 2.442 101 S HA -0.096 4.374 4.470 -0.001 0.000 0.236 101 S C 1.607 176.200 174.600 -0.013 0.000 1.007 101 S CA 0.720 58.920 58.200 -0.001 0.000 0.965 101 S CB -0.131 63.053 63.200 -0.026 0.000 0.773 101 S HN 0.311 nan 8.310 nan 0.000 0.504 102 L N 1.267 122.486 121.223 -0.005 0.000 2.965 102 L HA 0.469 4.808 4.340 -0.001 0.000 0.254 102 L C 0.773 177.875 176.870 0.386 0.000 1.220 102 L CA -0.449 54.469 54.840 0.130 0.000 1.023 102 L CB -0.229 41.770 42.059 -0.101 0.000 1.355 102 L HN 0.251 nan 8.230 nan 0.000 0.545 103 A N -0.627 122.361 122.820 0.280 0.000 2.524 103 A HA 0.040 4.359 4.320 -0.001 0.000 0.250 103 A C 1.308 179.040 177.584 0.246 0.000 1.078 103 A CA -0.204 52.022 52.037 0.315 0.000 0.761 103 A CB 0.179 19.293 19.000 0.191 0.000 1.012 103 A HN 0.495 nan 8.150 nan 0.000 0.500 104 c N 1.306 120.022 118.600 0.193 0.000 2.440 104 c HA -0.063 4.507 4.570 -0.001 0.000 0.278 104 c C 1.929 176.045 174.090 0.042 0.000 1.295 104 c CA 0.878 57.253 56.329 0.076 0.000 1.738 104 c CB -1.026 41.455 42.510 -0.048 0.000 1.987 104 c HN 0.854 nan 8.230 nan 0.000 0.492 105 D N 0.731 121.163 120.400 0.052 0.000 2.351 105 D HA -0.070 4.569 4.640 -0.001 0.000 0.216 105 D C 1.839 178.165 176.300 0.044 0.000 0.968 105 D CA 0.944 54.976 54.000 0.053 0.000 0.899 105 D CB -0.328 40.513 40.800 0.069 0.000 0.907 105 D HN 0.542 nan 8.370 nan 0.000 0.514 106 E N -0.297 119.925 120.200 0.037 0.000 2.474 106 E HA 0.110 4.460 4.350 -0.001 0.000 0.195 106 E C 2.118 178.676 176.600 -0.071 0.000 1.039 106 E CA -0.132 56.271 56.400 0.005 0.000 0.881 106 E CB 0.460 30.186 29.700 0.042 0.000 0.970 106 E HN 0.359 nan 8.360 nan 0.000 0.486 107 L N 0.886 122.061 121.223 -0.080 0.000 2.044 107 L HA 0.008 4.347 4.340 -0.001 0.000 0.205 107 L C -1.272 175.447 176.870 -0.252 0.000 1.075 107 L CA 0.485 55.242 54.840 -0.138 0.000 0.747 107 L CB -1.418 40.606 42.059 -0.058 0.000 0.903 107 L HN -0.062 nan 8.230 nan 0.000 0.435 108 P HA -0.020 nan 4.420 nan 0.000 0.264 108 P C -0.764 176.157 177.300 -0.632 0.000 1.193 108 P CA 0.436 63.238 63.100 -0.498 0.000 0.763 108 P CB 0.773 32.085 31.700 -0.645 0.000 0.810 109 V N 5.713 125.371 119.914 -0.427 0.000 2.320 109 V HA 0.072 4.192 4.120 -0.001 0.000 0.265 109 V C 0.895 176.847 176.094 -0.236 0.000 1.048 109 V CA 0.073 62.197 62.300 -0.294 0.000 0.865 109 V CB -0.478 31.213 31.823 -0.219 0.000 1.043 109 V HN 0.600 nan 8.190 nan 0.000 0.474 110 Y N 1.958 122.240 120.300 -0.030 0.000 2.556 110 Y HA -0.166 4.383 4.550 -0.001 0.000 0.290 110 Y C 1.850 177.743 175.900 -0.011 0.000 1.149 110 Y CA 0.940 59.029 58.100 -0.019 0.000 1.329 110 Y CB 0.196 38.649 38.460 -0.011 0.000 0.975 110 Y HN 0.792 nan 8.280 nan 0.000 0.561 111 D N -1.204 119.263 120.400 0.111 0.000 2.462 111 D HA 0.085 4.724 4.640 -0.001 0.000 0.221 111 D C 1.268 177.600 176.300 0.053 0.000 1.173 111 D CA -0.118 53.932 54.000 0.083 0.000 0.831 111 D CB -0.064 40.781 40.800 0.076 0.000 1.001 111 D HN 0.282 nan 8.370 nan 0.000 0.499 112 R N 0.219 120.727 120.500 0.012 0.000 1.850 112 R HA 0.381 4.720 4.340 -0.001 0.000 0.152 112 R C 0.842 177.139 176.300 -0.004 0.000 2.001 112 R CA 1.045 57.136 56.100 -0.015 0.000 1.578 112 R CB 0.041 30.248 30.300 -0.155 0.000 1.261 112 R HN 0.085 nan 8.270 nan 0.000 0.478 113 G N 0.843 109.613 108.800 -0.051 0.000 2.141 113 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.164 113 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.164 113 G C -0.770 174.115 174.900 -0.026 0.000 1.009 113 G CA 0.015 45.102 45.100 -0.021 0.000 0.677 113 G HN 0.447 nan 8.290 nan 0.000 0.508 114 V N 0.415 120.284 119.914 -0.075 0.000 2.851 114 V HA 0.804 4.923 4.120 -0.001 0.000 0.307 114 V C 0.021 176.049 176.094 -0.109 0.000 1.129 114 V CA 0.078 62.348 62.300 -0.049 0.000 0.932 114 V CB 2.037 33.881 31.823 0.035 0.000 1.024 114 V HN 1.400 nan 8.190 nan 0.000 0.426 115 c N 4.811 123.375 118.600 -0.059 0.000 3.285 115 c HA 0.797 5.366 4.570 -0.001 0.000 0.320 115 c C -0.664 173.424 174.090 -0.002 0.000 1.411 115 c CA -1.073 55.219 56.329 -0.061 0.000 1.429 115 c CB 1.036 43.515 42.510 -0.053 0.000 1.812 115 c HN 1.060 nan 8.230 nan 0.000 0.454 116 I N 1.744 122.335 120.570 0.035 0.000 2.493 116 I HA 0.663 4.832 4.170 -0.001 0.000 0.298 116 I C -0.050 176.215 176.117 0.246 0.000 0.998 116 I CA 0.385 61.753 61.300 0.113 0.000 1.137 116 I CB 1.708 39.737 38.000 0.048 0.000 1.310 116 I HN 1.047 nan 8.210 nan 0.000 0.445 117 S N 7.719 123.504 115.700 0.142 0.000 2.595 117 S HA 0.715 5.185 4.470 -0.001 0.000 0.281 117 S C -2.818 171.494 174.600 -0.480 0.000 1.117 117 S CA -1.251 56.866 58.200 -0.138 0.000 0.873 117 S CB 2.077 65.216 63.200 -0.101 0.000 1.108 117 S HN 0.477 nan 8.310 nan 0.000 0.477 118 P HA 0.495 nan 4.420 nan 0.000 0.278 118 P C -1.211 175.920 177.300 -0.281 0.000 1.266 118 P CA -0.305 62.350 63.100 -0.741 0.000 0.807 118 P CB 0.856 32.032 31.700 -0.873 0.000 1.094 119 E N -0.608 119.511 120.200 -0.134 0.000 2.352 119 E HA 0.545 4.894 4.350 -0.001 0.000 0.280 119 E C -1.154 175.428 176.600 -0.031 0.000 0.930 119 E CA -0.964 55.396 56.400 -0.067 0.000 0.765 119 E CB 1.955 31.636 29.700 -0.032 0.000 1.219 119 E HN 0.518 nan 8.360 nan 0.000 0.434 120 A N 3.959 126.764 122.820 -0.024 0.000 2.498 120 A HA 0.292 4.611 4.320 -0.001 0.000 0.239 120 A C -0.045 177.541 177.584 0.004 0.000 1.068 120 A CA -0.080 51.952 52.037 -0.009 0.000 0.766 120 A CB 0.130 19.124 19.000 -0.010 0.000 1.003 120 A HN 0.632 nan 8.150 nan 0.000 0.497 121 I N 1.974 122.550 120.570 0.011 0.000 2.793 121 I HA 0.513 4.682 4.170 -0.001 0.000 0.313 121 I C -0.666 175.457 176.117 0.010 0.000 0.998 121 I CA -0.835 60.475 61.300 0.016 0.000 1.140 121 I CB 1.831 39.845 38.000 0.023 0.000 1.327 121 I HN 0.318 nan 8.210 nan 0.000 0.491 122 V N 5.152 125.073 119.914 0.011 0.000 2.334 122 V HA 0.369 4.488 4.120 -0.001 0.000 0.267 122 V C 0.058 176.156 176.094 0.008 0.000 1.040 122 V CA 0.009 62.313 62.300 0.008 0.000 0.866 122 V CB 0.421 32.248 31.823 0.007 0.000 1.019 122 V HN 0.823 nan 8.190 nan 0.000 0.468 123 T N 3.179 117.736 114.554 0.006 0.000 2.843 123 T HA 0.718 5.068 4.350 -0.001 0.000 0.302 123 T C 0.268 174.969 174.700 0.002 0.000 1.232 123 T CA 0.482 62.585 62.100 0.005 0.000 1.009 123 T CB 2.149 71.020 68.868 0.007 0.000 1.254 123 T HN 0.581 nan 8.240 nan 0.000 0.504 124 A N 1.464 124.285 122.820 0.002 0.000 2.530 124 A HA 0.378 4.697 4.320 -0.001 0.000 0.214 124 A C 0.441 178.025 177.584 -0.001 0.000 1.352 124 A CA 0.566 52.603 52.037 -0.000 0.000 1.035 124 A CB -0.311 18.689 19.000 0.000 0.000 1.296 124 A HN 0.903 nan 8.150 nan 0.000 0.563 125 D N 0.000 120.400 120.400 0.000 0.000 6.856 125 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 125 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 125 D CB 0.000 40.800 40.800 0.001 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683