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 2czv_1_D DATA FIRST_RESID 2 DATA SEQUENCE MRKLKTLPPT LRDKNRYIAF EIISDGDFTK DEVKELIWKS SLEVLGETGT DATA SEQUENCE AIVKPWLIKF DPNTKTGIVR SDREYVEYLR FALMLVSEFN GKRLIIRTLG DATA SEQUENCE VSGTIKRLKR KFLAKYGWK 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.306 176.300 0.010 0.000 1.140 2 M CA 0.000 55.306 55.300 0.010 0.000 0.988 2 M CB 0.000 32.605 32.600 0.009 0.000 1.302 3 R N 1.897 122.401 120.500 0.008 0.000 2.612 3 R HA 0.521 4.861 4.340 -0.001 0.000 0.273 3 R C 0.192 176.495 176.300 0.006 0.000 1.376 3 R CA 0.744 56.848 56.100 0.007 0.000 1.171 3 R CB -0.596 29.707 30.300 0.005 0.000 1.151 3 R HN 1.245 nan 8.270 nan 0.000 0.560 4 K N 3.648 124.052 120.400 0.007 0.000 2.380 4 K HA 0.090 4.410 4.320 -0.001 0.000 0.267 4 K C 0.665 177.266 176.600 0.002 0.000 0.990 4 K CA -0.119 56.171 56.287 0.005 0.000 0.946 4 K CB 0.140 32.644 32.500 0.006 0.000 0.937 4 K HN 0.580 nan 8.250 nan 0.000 0.491 5 L N 1.066 122.288 121.223 -0.001 0.000 2.472 5 L HA 0.122 4.462 4.340 -0.001 0.000 0.273 5 L C 0.776 177.644 176.870 -0.002 0.000 1.254 5 L CA -0.420 54.418 54.840 -0.003 0.000 0.823 5 L CB 0.231 42.286 42.059 -0.007 0.000 1.096 5 L HN 0.669 nan 8.230 nan 0.000 0.521 6 K N 0.493 120.891 120.400 -0.002 0.000 2.130 6 K HA 0.278 4.598 4.320 -0.001 0.000 0.268 6 K C 0.784 177.382 176.600 -0.003 0.000 0.983 6 K CA -0.461 55.826 56.287 -0.001 0.000 0.893 6 K CB 1.059 33.559 32.500 0.000 0.000 1.066 6 K HN 0.597 nan 8.250 nan 0.000 0.450 7 T N 1.070 115.623 114.554 -0.001 0.000 2.067 7 T HA -0.213 4.136 4.350 -0.001 0.000 0.177 7 T C 0.393 175.090 174.700 -0.005 0.000 1.812 7 T CA 1.247 63.346 62.100 -0.003 0.000 1.130 7 T CB -0.261 68.608 68.868 0.002 0.000 0.859 7 T HN 0.538 nan 8.240 nan 0.000 0.386 8 L N -0.308 120.914 121.223 -0.002 0.000 4.947 8 L HA 0.257 4.597 4.340 -0.001 0.000 0.232 8 L C -2.794 174.076 176.870 0.001 0.000 1.064 8 L CA -0.867 53.972 54.840 -0.002 0.000 0.907 8 L CB 0.238 42.294 42.059 -0.006 0.000 1.524 8 L HN 0.085 nan 8.230 nan 0.000 0.332 9 P HA 0.086 nan 4.420 nan 0.000 0.264 9 P C -2.145 175.158 177.300 0.004 0.000 1.173 9 P CA -0.488 62.614 63.100 0.003 0.000 0.761 9 P CB 0.087 31.788 31.700 0.002 0.000 0.794 10 P HA -0.085 nan 4.420 nan 0.000 0.274 10 P C 0.274 177.578 177.300 0.008 0.000 1.370 10 P CA 1.042 64.147 63.100 0.009 0.000 0.760 10 P CB -0.417 31.289 31.700 0.010 0.000 1.308 11 T N -5.286 109.271 114.554 0.006 0.000 2.993 11 T HA 0.222 4.571 4.350 -0.001 0.000 0.260 11 T C 1.441 176.144 174.700 0.004 0.000 0.939 11 T CA -0.092 62.011 62.100 0.005 0.000 0.886 11 T CB -0.344 68.526 68.868 0.004 0.000 1.209 11 T HN 0.027 nan 8.240 nan 0.000 0.518 12 L N -0.221 121.004 121.223 0.002 0.000 2.425 12 L HA 0.426 4.765 4.340 -0.001 0.000 0.215 12 L C 1.403 178.273 176.870 -0.001 0.000 1.065 12 L CA -0.503 54.337 54.840 0.000 0.000 0.842 12 L CB -0.026 42.032 42.059 -0.001 0.000 1.033 12 L HN 0.079 nan 8.230 nan 0.000 0.474 13 R N 1.751 122.251 120.500 -0.001 0.000 2.619 13 R HA -0.068 4.272 4.340 -0.001 0.000 0.268 13 R C -0.517 175.781 176.300 -0.003 0.000 0.990 13 R CA -0.006 56.093 56.100 -0.003 0.000 1.092 13 R CB 0.314 30.616 30.300 0.003 0.000 0.935 13 R HN 0.042 nan 8.270 nan 0.000 0.415 14 D N 3.557 123.949 120.400 -0.012 0.000 2.424 14 D HA 0.025 4.664 4.640 -0.001 0.000 0.244 14 D C -0.292 176.004 176.300 -0.008 0.000 1.134 14 D CA 0.666 54.658 54.000 -0.014 0.000 0.881 14 D CB 0.771 41.550 40.800 -0.034 0.000 1.191 14 D HN 0.289 nan 8.370 nan 0.000 0.445 15 K N 2.715 123.113 120.400 -0.003 0.000 2.227 15 K HA 0.291 4.610 4.320 -0.001 0.000 0.280 15 K C -0.066 176.518 176.600 -0.026 0.000 1.041 15 K CA -0.643 55.643 56.287 -0.001 0.000 0.905 15 K CB 1.051 33.555 32.500 0.007 0.000 1.068 15 K HN 0.330 nan 8.250 nan 0.000 0.470 16 N N 2.431 121.101 118.700 -0.048 0.000 2.381 16 N HA 0.483 5.223 4.740 -0.001 0.000 0.294 16 N C -0.736 174.660 175.510 -0.191 0.000 1.216 16 N CA -0.779 52.170 53.050 -0.168 0.000 0.803 16 N CB 2.010 40.313 38.487 -0.308 0.000 1.372 16 N HN 0.350 nan 8.380 nan 0.000 0.500 17 R N -0.031 120.273 120.500 -0.327 0.000 2.771 17 R HA 0.463 4.802 4.340 -0.001 0.000 0.274 17 R C -1.401 174.651 176.300 -0.413 0.000 0.987 17 R CA -0.600 55.382 56.100 -0.196 0.000 0.908 17 R CB 1.668 31.933 30.300 -0.058 0.000 1.213 17 R HN 0.503 nan 8.270 nan 0.000 0.468 18 Y N 1.796 122.121 120.300 0.042 0.000 2.393 18 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 18 Y C 0.033 175.943 175.900 0.017 0.000 0.988 18 Y CA -0.747 57.378 58.100 0.042 0.000 1.078 18 Y CB 1.536 40.024 38.460 0.048 0.000 1.203 18 Y HN 0.258 nan 8.280 nan 0.000 0.453 19 I N 2.877 123.531 120.570 0.139 0.000 2.404 19 I HA 0.649 4.819 4.170 -0.001 0.000 0.293 19 I C -0.306 175.861 176.117 0.083 0.000 0.992 19 I CA -0.962 60.377 61.300 0.064 0.000 1.149 19 I CB 1.588 39.615 38.000 0.045 0.000 1.315 19 I HN 0.700 nan 8.210 nan 0.000 0.446 20 A N 7.066 129.853 122.820 -0.055 0.000 2.292 20 A HA 0.831 5.151 4.320 -0.001 0.000 0.319 20 A C -0.781 176.744 177.584 -0.097 0.000 1.206 20 A CA -0.289 51.645 52.037 -0.172 0.000 0.835 20 A CB 0.388 19.245 19.000 -0.238 0.000 1.164 20 A HN 0.646 nan 8.150 nan 0.000 0.505 21 F N 0.108 119.948 119.950 -0.184 0.000 2.650 21 F HA 0.856 5.383 4.527 -0.001 0.000 0.320 21 F C -0.623 175.092 175.800 -0.142 0.000 1.091 21 F CA -0.952 56.957 58.000 -0.152 0.000 0.962 21 F CB 1.517 40.448 39.000 -0.116 0.000 1.363 21 F HN 0.602 nan 8.300 nan 0.000 0.482 22 E N 1.643 121.895 120.200 0.087 0.000 2.314 22 E HA 0.561 4.911 4.350 -0.001 0.000 0.272 22 E C -1.913 174.794 176.600 0.178 0.000 0.884 22 E CA -0.828 55.579 56.400 0.012 0.000 0.753 22 E CB 2.471 32.108 29.700 -0.104 0.000 1.213 22 E HN 0.796 nan 8.360 nan 0.000 0.432 23 I N 5.085 125.777 120.570 0.202 0.000 2.339 23 I HA 0.319 4.489 4.170 -0.001 0.000 0.290 23 I C -0.306 175.896 176.117 0.142 0.000 0.994 23 I CA -0.701 60.688 61.300 0.147 0.000 1.191 23 I CB 1.248 39.315 38.000 0.112 0.000 1.343 23 I HN 0.470 nan 8.210 nan 0.000 0.458 24 I N 6.692 127.326 120.570 0.106 0.000 2.321 24 I HA 0.384 4.553 4.170 -0.001 0.000 0.291 24 I C 0.041 176.244 176.117 0.143 0.000 0.998 24 I CA 0.172 61.541 61.300 0.115 0.000 1.227 24 I CB 1.136 39.185 38.000 0.082 0.000 1.368 24 I HN 0.668 nan 8.210 nan 0.000 0.466 25 S N 2.809 118.615 115.700 0.176 0.000 2.615 25 S HA 0.327 4.797 4.470 -0.001 0.000 0.268 25 S C -0.435 174.258 174.600 0.154 0.000 1.146 25 S CA -0.852 57.470 58.200 0.204 0.000 0.818 25 S CB 1.847 65.280 63.200 0.387 0.000 1.111 25 S HN 0.476 nan 8.310 nan 0.000 0.465 26 D N 0.809 121.278 120.400 0.116 0.000 2.216 26 D HA 0.226 4.865 4.640 -0.001 0.000 0.208 26 D C 1.148 177.473 176.300 0.042 0.000 0.960 26 D CA 1.319 55.361 54.000 0.069 0.000 0.861 26 D CB -0.547 40.281 40.800 0.045 0.000 0.985 26 D HN 0.766 nan 8.370 nan 0.000 0.493 27 G N 0.538 109.344 108.800 0.009 0.000 2.476 27 G HA2 0.275 4.235 3.960 -0.001 0.000 0.286 27 G HA3 0.275 4.235 3.960 -0.001 0.000 0.286 27 G C -0.202 174.613 174.900 -0.143 0.000 1.177 27 G CA -0.436 44.600 45.100 -0.107 0.000 0.870 27 G HN -0.173 nan 8.290 nan 0.000 0.528 28 D N -0.522 119.784 120.400 -0.157 0.000 2.383 28 D HA 0.514 5.154 4.640 -0.001 0.000 0.248 28 D C -0.632 175.505 176.300 -0.272 0.000 1.170 28 D CA 0.549 54.522 54.000 -0.045 0.000 0.977 28 D CB 1.223 42.035 40.800 0.019 0.000 1.120 28 D HN 0.129 nan 8.370 nan 0.000 0.481 29 F N -0.721 119.342 119.950 0.190 0.000 2.588 29 F HA 0.257 4.783 4.527 -0.000 0.000 0.310 29 F C 0.701 176.655 175.800 0.256 0.000 1.082 29 F CA -0.856 57.247 58.000 0.171 0.000 0.929 29 F CB 1.931 40.975 39.000 0.074 0.000 1.254 29 F HN 0.086 nan 8.300 nan 0.000 0.455 30 T N -1.721 113.044 114.554 0.353 0.000 2.927 30 T HA 0.368 4.718 4.350 -0.001 0.000 0.281 30 T C 0.889 175.757 174.700 0.280 0.000 0.998 30 T CA -0.832 61.448 62.100 0.300 0.000 1.019 30 T CB 1.587 70.565 68.868 0.184 0.000 1.061 30 T HN 0.648 nan 8.240 nan 0.000 0.518 31 K N 0.425 121.020 120.400 0.324 0.000 2.074 31 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 31 K C 1.683 178.335 176.600 0.086 0.000 1.048 31 K CA 1.861 58.315 56.287 0.279 0.000 0.926 31 K CB -0.214 32.427 32.500 0.236 0.000 0.713 31 K HN 0.585 nan 8.250 nan 0.000 0.444 32 D N 0.933 121.388 120.400 0.092 0.000 2.144 32 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 32 D C 1.782 178.113 176.300 0.051 0.000 0.978 32 D CA 1.100 55.138 54.000 0.062 0.000 0.833 32 D CB -0.053 40.795 40.800 0.080 0.000 0.961 32 D HN 0.330 nan 8.370 nan 0.000 0.470 33 E N 0.329 120.590 120.200 0.101 0.000 2.077 33 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 33 E C 2.314 178.780 176.600 -0.224 0.000 0.989 33 E CA 0.558 57.052 56.400 0.157 0.000 0.800 33 E CB 0.160 30.115 29.700 0.424 0.000 0.746 33 E HN 0.081 nan 8.360 nan 0.000 0.452 34 V N 1.637 121.368 119.914 -0.306 0.000 2.343 34 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 34 V C 2.358 178.215 176.094 -0.394 0.000 1.051 34 V CA 1.744 63.727 62.300 -0.529 0.000 1.036 34 V CB -0.434 30.917 31.823 -0.787 0.000 0.654 34 V HN 0.196 nan 8.190 nan 0.000 0.451 35 K N 0.091 120.354 120.400 -0.228 0.000 2.057 35 K HA -0.252 4.067 4.320 -0.001 0.000 0.207 35 K C 2.253 178.815 176.600 -0.064 0.000 1.049 35 K CA 1.975 58.174 56.287 -0.147 0.000 0.931 35 K CB -0.088 32.376 32.500 -0.059 0.000 0.714 35 K HN 0.575 nan 8.250 nan 0.000 0.440 36 E N 0.492 120.636 120.200 -0.093 0.000 2.072 36 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 36 E C 2.089 178.533 176.600 -0.261 0.000 0.985 36 E CA 1.243 57.616 56.400 -0.045 0.000 0.801 36 E CB -0.092 29.659 29.700 0.084 0.000 0.750 36 E HN 0.365 nan 8.360 nan 0.000 0.452 37 L N -0.636 120.116 121.223 -0.786 0.000 2.141 37 L HA -0.046 4.293 4.340 -0.001 0.000 0.209 37 L C 2.063 178.669 176.870 -0.439 0.000 1.094 37 L CA 1.466 55.769 54.840 -0.896 0.000 0.763 37 L CB -0.432 40.831 42.059 -1.327 0.000 0.908 37 L HN 0.089 nan 8.230 nan 0.000 0.437 38 I N -1.559 118.765 120.570 -0.410 0.000 2.252 38 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 38 I C 2.311 178.278 176.117 -0.251 0.000 1.102 38 I CA 1.565 62.641 61.300 -0.374 0.000 1.385 38 I CB -0.360 37.362 38.000 -0.464 0.000 1.064 38 I HN 0.331 nan 8.210 nan 0.000 0.414 39 W N 1.468 122.651 121.300 -0.196 0.000 2.358 39 W HA -0.206 4.453 4.660 -0.001 0.000 0.303 39 W C 2.739 179.205 176.519 -0.089 0.000 1.208 39 W CA 1.246 58.522 57.345 -0.116 0.000 1.274 39 W CB -0.066 29.338 29.460 -0.092 0.000 1.138 39 W HN 0.003 nan 8.180 nan 0.000 0.515 40 K N -0.155 120.333 120.400 0.146 0.000 2.026 40 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 40 K C 2.302 178.924 176.600 0.037 0.000 1.048 40 K CA 1.800 58.144 56.287 0.095 0.000 0.929 40 K CB -0.550 32.012 32.500 0.104 0.000 0.713 40 K HN -0.023 nan 8.250 nan 0.000 0.439 41 S N -0.220 115.456 115.700 -0.039 0.000 2.383 41 S HA -0.114 4.356 4.470 -0.001 0.000 0.227 41 S C 2.032 176.602 174.600 -0.049 0.000 1.026 41 S CA 1.622 59.779 58.200 -0.071 0.000 0.981 41 S CB -0.372 62.739 63.200 -0.149 0.000 0.818 41 S HN 0.457 nan 8.310 nan 0.000 0.472 42 S N 0.757 116.429 115.700 -0.046 0.000 2.356 42 S HA 0.007 4.476 4.470 -0.001 0.000 0.223 42 S C 1.830 176.456 174.600 0.043 0.000 1.032 42 S CA 1.342 59.530 58.200 -0.021 0.000 1.005 42 S CB -0.551 62.608 63.200 -0.068 0.000 0.867 42 S HN 0.575 nan 8.310 nan 0.000 0.449 43 L N 0.961 122.240 121.223 0.093 0.000 2.083 43 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 43 L C 2.770 179.674 176.870 0.057 0.000 1.083 43 L CA 1.782 56.680 54.840 0.097 0.000 0.752 43 L CB -0.452 41.679 42.059 0.119 0.000 0.899 43 L HN 0.490 nan 8.230 nan 0.000 0.433 44 E N -0.080 120.144 120.200 0.041 0.000 2.033 44 E HA -0.146 4.204 4.350 -0.001 0.000 0.189 44 E C 2.204 178.823 176.600 0.031 0.000 0.979 44 E CA 1.148 57.565 56.400 0.029 0.000 0.802 44 E CB 0.227 29.936 29.700 0.015 0.000 0.763 44 E HN 0.232 nan 8.360 nan 0.000 0.449 45 V N 1.197 121.124 119.914 0.021 0.000 2.379 45 V HA -0.183 3.937 4.120 -0.001 0.000 0.245 45 V C 2.202 178.360 176.094 0.108 0.000 1.044 45 V CA 1.290 63.621 62.300 0.052 0.000 1.036 45 V CB -0.216 31.604 31.823 -0.006 0.000 0.664 45 V HN 0.310 nan 8.190 nan 0.000 0.453 46 L N -0.772 120.498 121.223 0.079 0.000 2.556 46 L HA 0.528 4.867 4.340 -0.001 0.000 0.226 46 L C 1.187 178.076 176.870 0.031 0.000 1.089 46 L CA 0.554 55.433 54.840 0.066 0.000 0.864 46 L CB -0.297 41.790 42.059 0.046 0.000 1.067 46 L HN 0.496 nan 8.230 nan 0.000 0.477 47 G N 0.982 109.805 108.800 0.040 0.000 2.828 47 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.463 47 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.463 47 G C 0.227 175.148 174.900 0.036 0.000 1.394 47 G CA 0.070 45.190 45.100 0.033 0.000 0.862 47 G HN 0.265 nan 8.290 nan 0.000 0.540 48 E N -0.716 119.503 120.200 0.032 0.000 2.077 48 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 48 E C 2.797 179.410 176.600 0.021 0.000 0.989 48 E CA 1.914 58.338 56.400 0.039 0.000 0.800 48 E CB -0.157 29.558 29.700 0.025 0.000 0.746 48 E HN 0.546 nan 8.360 nan 0.000 0.452 49 T N -0.127 114.424 114.554 -0.005 0.000 2.737 49 T HA -0.103 4.246 4.350 -0.001 0.000 0.265 49 T C 1.955 176.613 174.700 -0.070 0.000 1.038 49 T CA 1.196 63.276 62.100 -0.034 0.000 1.144 49 T CB -0.604 68.239 68.868 -0.041 0.000 0.866 49 T HN 0.370 nan 8.240 nan 0.000 0.434 50 G N 0.886 109.642 108.800 -0.073 0.000 2.432 50 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.219 50 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.219 50 G C 1.679 176.514 174.900 -0.107 0.000 1.135 50 G CA 1.335 46.359 45.100 -0.127 0.000 0.767 50 G HN 0.439 nan 8.290 nan 0.000 0.550 51 T N 1.303 115.841 114.554 -0.027 0.000 2.821 51 T HA 0.095 4.445 4.350 -0.001 0.000 0.267 51 T C 2.763 177.469 174.700 0.010 0.000 1.046 51 T CA 1.246 63.354 62.100 0.014 0.000 1.139 51 T CB -0.206 68.741 68.868 0.131 0.000 0.871 51 T HN 0.358 nan 8.240 nan 0.000 0.454 52 A N 0.630 123.452 122.820 0.004 0.000 2.014 52 A HA 0.102 4.422 4.320 -0.001 0.000 0.218 52 A C 2.166 179.704 177.584 -0.076 0.000 1.163 52 A CA 0.858 52.895 52.037 -0.001 0.000 0.652 52 A CB -0.528 18.471 19.000 -0.002 0.000 0.808 52 A HN 0.519 nan 8.150 nan 0.000 0.449 53 I N -0.883 119.588 120.570 -0.165 0.000 2.296 53 I HA -0.124 4.046 4.170 -0.001 0.000 0.242 53 I C 2.194 178.110 176.117 -0.334 0.000 1.087 53 I CA 0.817 61.932 61.300 -0.307 0.000 1.393 53 I CB -0.190 37.502 38.000 -0.513 0.000 1.093 53 I HN 0.111 nan 8.210 nan 0.000 0.421 54 V N 0.080 119.820 119.914 -0.290 0.000 2.548 54 V HA -0.162 3.957 4.120 -0.001 0.000 0.249 54 V C 0.900 176.947 176.094 -0.079 0.000 1.055 54 V CA 0.875 63.081 62.300 -0.157 0.000 1.065 54 V CB -0.866 30.905 31.823 -0.087 0.000 0.681 54 V HN 0.462 nan 8.190 nan 0.000 0.462 55 K N -1.238 119.114 120.400 -0.080 0.000 3.257 55 K HA -0.166 4.153 4.320 -0.001 0.000 0.270 55 K C -2.388 174.170 176.600 -0.070 0.000 0.984 55 K CA 0.032 56.290 56.287 -0.047 0.000 0.739 55 K CB -1.661 30.820 32.500 -0.031 0.000 1.351 55 K HN 0.426 nan 8.250 nan 0.000 0.463 56 P HA -0.047 nan 4.420 nan 0.000 0.262 56 P C -0.690 176.480 177.300 -0.217 0.000 1.182 56 P CA 0.354 63.299 63.100 -0.259 0.000 0.761 56 P CB 0.376 31.810 31.700 -0.443 0.000 0.795 57 W N 5.939 127.063 121.300 -0.293 0.000 3.089 57 W HA 0.254 4.913 4.660 -0.001 0.000 0.333 57 W C -1.812 174.667 176.519 -0.066 0.000 1.053 57 W CA -1.008 56.226 57.345 -0.185 0.000 1.257 57 W CB 1.256 30.676 29.460 -0.066 0.000 1.281 57 W HN 0.141 nan 8.180 nan 0.000 0.427 58 L N 7.141 128.079 121.223 -0.475 0.000 2.500 58 L HA 0.064 4.403 4.340 -0.001 0.000 0.272 58 L C 0.809 177.602 176.870 -0.129 0.000 1.149 58 L CA 0.545 55.252 54.840 -0.221 0.000 0.897 58 L CB 0.522 42.441 42.059 -0.233 0.000 1.178 58 L HN 0.455 nan 8.230 nan 0.000 0.473 59 I N 3.391 124.058 120.570 0.161 0.000 2.339 59 I HA 0.048 4.218 4.170 -0.001 0.000 0.245 59 I C 0.890 177.145 176.117 0.230 0.000 1.096 59 I CA 0.918 62.379 61.300 0.268 0.000 1.408 59 I CB -0.684 37.516 38.000 0.334 0.000 1.092 59 I HN 0.688 nan 8.210 nan 0.000 0.423 60 K N -0.483 120.080 120.400 0.271 0.000 2.598 60 K HA 0.254 4.573 4.320 -0.001 0.000 0.271 60 K C -2.091 174.753 176.600 0.407 0.000 0.947 60 K CA -0.536 55.931 56.287 0.299 0.000 0.854 60 K CB 2.250 34.945 32.500 0.325 0.000 1.401 60 K HN -0.207 nan 8.250 nan 0.000 0.415 61 F N 2.621 122.654 119.950 0.139 0.000 2.547 61 F HA 0.362 4.889 4.527 -0.001 0.000 0.316 61 F C -1.337 174.474 175.800 0.019 0.000 1.121 61 F CA -0.893 57.174 58.000 0.111 0.000 0.911 61 F CB 1.734 40.802 39.000 0.114 0.000 1.179 61 F HN 0.547 nan 8.300 nan 0.000 0.443 62 D N 7.985 127.903 120.400 -0.804 0.000 2.443 62 D HA 0.429 5.068 4.640 -0.001 0.000 0.221 62 D C -2.159 173.544 176.300 -0.995 0.000 1.097 62 D CA -2.460 51.091 54.000 -0.748 0.000 0.865 62 D CB 1.880 42.319 40.800 -0.602 0.000 1.034 62 D HN 0.212 nan 8.370 nan 0.000 0.511 63 P HA -0.131 nan 4.420 nan 0.000 0.218 63 P C 1.109 178.311 177.300 -0.162 0.000 1.148 63 P CA 0.811 63.730 63.100 -0.301 0.000 0.822 63 P CB 0.144 31.849 31.700 0.009 0.000 0.784 64 N N -0.866 117.729 118.700 -0.175 0.000 2.043 64 N HA -0.127 4.612 4.740 -0.001 0.000 0.193 64 N C 1.278 176.762 175.510 -0.043 0.000 1.037 64 N CA 2.078 55.077 53.050 -0.086 0.000 0.851 64 N CB -0.064 38.366 38.487 -0.095 0.000 1.027 64 N HN 0.164 nan 8.380 nan 0.000 0.422 65 T N -2.266 112.247 114.554 -0.069 0.000 3.086 65 T HA 0.231 4.580 4.350 -0.001 0.000 0.250 65 T C 0.350 175.046 174.700 -0.006 0.000 1.074 65 T CA -0.124 61.993 62.100 0.028 0.000 0.988 65 T CB 0.111 69.064 68.868 0.141 0.000 0.988 65 T HN 0.192 nan 8.240 nan 0.000 0.530 66 K N 1.882 122.216 120.400 -0.110 0.000 3.096 66 K HA -0.145 4.174 4.320 -0.001 0.000 0.266 66 K C -0.180 176.431 176.600 0.019 0.000 1.043 66 K CA 0.829 57.134 56.287 0.030 0.000 0.758 66 K CB -2.463 30.188 32.500 0.252 0.000 1.260 66 K HN 0.799 nan 8.250 nan 0.000 0.481 67 T N -2.674 111.750 114.554 -0.216 0.000 2.924 67 T HA 0.828 5.177 4.350 -0.001 0.000 0.291 67 T C 0.413 174.957 174.700 -0.260 0.000 1.045 67 T CA -0.239 61.689 62.100 -0.287 0.000 1.015 67 T CB 2.780 71.445 68.868 -0.338 0.000 1.103 67 T HN 0.315 nan 8.240 nan 0.000 0.496 68 G N 0.057 108.385 108.800 -0.787 0.000 2.550 68 G HA2 0.611 4.571 3.960 -0.001 0.000 0.293 68 G HA3 0.611 4.571 3.960 -0.001 0.000 0.293 68 G C -1.941 172.513 174.900 -0.745 0.000 1.402 68 G CA -0.995 43.762 45.100 -0.570 0.000 0.784 68 G HN 0.897 nan 8.290 nan 0.000 0.482 69 I N 0.420 120.920 120.570 -0.118 0.000 2.466 69 I HA 0.545 4.714 4.170 -0.001 0.000 0.289 69 I C -0.753 175.562 176.117 0.330 0.000 1.026 69 I CA -1.118 60.222 61.300 0.066 0.000 1.078 69 I CB 2.015 40.037 38.000 0.037 0.000 1.249 69 I HN 0.324 nan 8.210 nan 0.000 0.429 70 V N 7.279 127.407 119.914 0.358 0.000 2.588 70 V HA 0.532 4.651 4.120 -0.001 0.000 0.304 70 V C -0.468 175.713 176.094 0.145 0.000 1.042 70 V CA -0.485 61.947 62.300 0.219 0.000 0.877 70 V CB 2.299 34.156 31.823 0.058 0.000 0.996 70 V HN 0.803 nan 8.190 nan 0.000 0.425 71 R N 3.810 124.383 120.500 0.121 0.000 2.536 71 R HA 0.788 5.128 4.340 -0.001 0.000 0.279 71 R C -0.458 175.795 176.300 -0.078 0.000 1.001 71 R CA 0.182 56.251 56.100 -0.052 0.000 1.027 71 R CB 1.663 31.957 30.300 -0.010 0.000 1.096 71 R HN 0.941 nan 8.270 nan 0.000 0.502 72 S N 1.371 116.977 115.700 -0.156 0.000 2.596 72 S HA 0.135 4.604 4.470 -0.001 0.000 0.270 72 S C -1.150 173.405 174.600 -0.075 0.000 1.155 72 S CA -1.075 57.077 58.200 -0.080 0.000 0.827 72 S CB 1.519 64.698 63.200 -0.035 0.000 1.130 72 S HN 0.730 nan 8.310 nan 0.000 0.467 73 D N 0.738 121.138 120.400 -0.000 0.000 2.488 73 D HA 0.004 4.644 4.640 -0.001 0.000 0.238 73 D C 1.362 177.694 176.300 0.054 0.000 1.138 73 D CA 0.041 54.069 54.000 0.047 0.000 0.873 73 D CB 0.714 41.605 40.800 0.153 0.000 1.183 73 D HN 0.704 nan 8.370 nan 0.000 0.458 74 R N 3.053 123.559 120.500 0.010 0.000 2.119 74 R HA -0.206 4.134 4.340 -0.001 0.000 0.246 74 R C 1.276 177.562 176.300 -0.023 0.000 1.146 74 R CA 1.699 57.790 56.100 -0.014 0.000 0.962 74 R CB 0.047 30.338 30.300 -0.014 0.000 0.863 74 R HN 0.578 nan 8.270 nan 0.000 0.442 75 E N -1.253 118.921 120.200 -0.043 0.000 2.489 75 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 75 E C -0.143 176.171 176.600 -0.478 0.000 1.057 75 E CA 0.270 56.517 56.400 -0.256 0.000 0.866 75 E CB 0.414 29.895 29.700 -0.366 0.000 0.916 75 E HN 0.472 nan 8.360 nan 0.000 0.500 76 Y N -1.317 119.011 120.300 0.047 0.000 2.715 76 Y HA 0.119 4.668 4.550 -0.002 0.000 0.255 76 Y C 1.368 177.352 175.900 0.139 0.000 1.139 76 Y CA -0.315 57.868 58.100 0.140 0.000 1.151 76 Y CB 0.510 39.005 38.460 0.058 0.000 1.201 76 Y HN -0.118 nan 8.280 nan 0.000 0.556 77 V N 0.008 119.997 119.914 0.126 0.000 2.380 77 V HA -0.287 3.833 4.120 -0.001 0.000 0.251 77 V C 1.979 178.106 176.094 0.055 0.000 1.063 77 V CA 2.031 64.370 62.300 0.065 0.000 1.055 77 V CB -0.083 31.744 31.823 0.007 0.000 0.657 77 V HN 0.423 nan 8.190 nan 0.000 0.455 78 E N -0.884 119.330 120.200 0.023 0.000 2.204 78 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 78 E C 2.025 178.552 176.600 -0.123 0.000 0.989 78 E CA 1.213 57.558 56.400 -0.091 0.000 0.824 78 E CB -0.323 29.251 29.700 -0.210 0.000 0.756 78 E HN 0.769 nan 8.360 nan 0.000 0.477 79 Y N 0.176 120.529 120.300 0.088 0.000 2.263 79 Y HA -0.104 4.446 4.550 -0.001 0.000 0.292 79 Y C 2.229 178.203 175.900 0.124 0.000 1.130 79 Y CA 0.561 58.742 58.100 0.135 0.000 1.179 79 Y CB -0.159 38.389 38.460 0.148 0.000 0.998 79 Y HN 0.035 nan 8.280 nan 0.000 0.532 80 L N 0.652 121.984 121.223 0.183 0.000 2.109 80 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 80 L C 2.440 179.307 176.870 -0.005 0.000 1.086 80 L CA 1.569 56.440 54.840 0.051 0.000 0.760 80 L CB -0.614 41.443 42.059 -0.004 0.000 0.910 80 L HN 0.090 nan 8.230 nan 0.000 0.437 81 R N -1.376 119.129 120.500 0.009 0.000 2.096 81 R HA -0.237 4.102 4.340 -0.001 0.000 0.235 81 R C 2.193 178.500 176.300 0.011 0.000 1.127 81 R CA 1.836 57.922 56.100 -0.023 0.000 0.968 81 R CB -0.690 29.596 30.300 -0.022 0.000 0.861 81 R HN 0.380 nan 8.270 nan 0.000 0.440 82 F N 0.883 120.771 119.950 -0.103 0.000 2.113 82 F HA 0.045 4.572 4.527 0.000 0.000 0.297 82 F C 2.093 177.848 175.800 -0.074 0.000 1.103 82 F CA 1.343 59.286 58.000 -0.096 0.000 1.248 82 F CB -0.762 38.169 39.000 -0.116 0.000 0.999 82 F HN 0.130 nan 8.300 nan 0.000 0.475 83 A N 0.642 123.387 122.820 -0.125 0.000 1.933 83 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 83 A C 2.326 179.753 177.584 -0.262 0.000 1.175 83 A CA 1.849 53.749 52.037 -0.228 0.000 0.628 83 A CB -1.195 17.747 19.000 -0.097 0.000 0.814 83 A HN 0.500 nan 8.150 nan 0.000 0.444 84 L N -1.480 119.605 121.223 -0.229 0.000 2.093 84 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 84 L C 2.785 179.512 176.870 -0.239 0.000 1.085 84 L CA 1.632 56.312 54.840 -0.267 0.000 0.755 84 L CB -0.445 41.441 42.059 -0.288 0.000 0.904 84 L HN 0.560 nan 8.230 nan 0.000 0.435 85 M N -0.083 119.389 119.600 -0.213 0.000 2.213 85 M HA -0.184 4.295 4.480 -0.001 0.000 0.263 85 M C 1.938 178.109 176.300 -0.215 0.000 1.062 85 M CA 1.638 56.831 55.300 -0.179 0.000 1.105 85 M CB 0.050 32.577 32.600 -0.121 0.000 1.385 85 M HN 0.198 nan 8.290 nan 0.000 0.417 86 L N 0.277 121.306 121.223 -0.323 0.000 2.552 86 L HA 0.051 4.390 4.340 -0.001 0.000 0.227 86 L C 0.330 177.088 176.870 -0.187 0.000 1.146 86 L CA -0.463 54.201 54.840 -0.293 0.000 0.858 86 L CB -0.379 41.424 42.059 -0.427 0.000 0.969 86 L HN 0.034 nan 8.230 nan 0.000 0.451 87 V N 0.358 120.165 119.914 -0.179 0.000 2.572 87 V HA -0.006 4.114 4.120 -0.001 0.000 0.291 87 V C 1.208 177.252 176.094 -0.084 0.000 1.039 87 V CA 0.771 62.992 62.300 -0.132 0.000 1.055 87 V CB 1.388 33.102 31.823 -0.181 0.000 0.969 87 V HN 0.420 nan 8.190 nan 0.000 0.482 88 S N 2.368 118.047 115.700 -0.034 0.000 2.619 88 S HA 0.280 4.750 4.470 -0.001 0.000 0.238 88 S C 0.200 174.828 174.600 0.046 0.000 1.068 88 S CA 0.001 58.199 58.200 -0.003 0.000 0.926 88 S CB 0.306 63.504 63.200 -0.004 0.000 0.864 88 S HN 0.911 nan 8.310 nan 0.000 0.493 89 E N -0.601 119.647 120.200 0.080 0.000 2.388 89 E HA 0.623 4.972 4.350 -0.001 0.000 0.281 89 E C -2.005 174.752 176.600 0.261 0.000 1.046 89 E CA -0.992 55.501 56.400 0.156 0.000 0.825 89 E CB 0.894 30.658 29.700 0.106 0.000 1.243 89 E HN 0.097 nan 8.360 nan 0.000 0.438 90 F N 1.987 122.024 119.950 0.145 0.000 2.588 90 F HA 0.415 4.942 4.527 -0.001 0.000 0.314 90 F C -0.588 175.312 175.800 0.166 0.000 1.134 90 F CA -0.727 57.365 58.000 0.153 0.000 0.961 90 F CB 1.683 40.791 39.000 0.179 0.000 1.239 90 F HN 0.670 nan 8.300 nan 0.000 0.448 91 N N 3.812 122.186 118.700 -0.543 0.000 2.727 91 N HA -0.194 4.545 4.740 -0.001 0.000 0.249 91 N C 0.955 176.373 175.510 -0.153 0.000 1.048 91 N CA 1.613 54.438 53.050 -0.373 0.000 0.714 91 N CB -1.130 37.159 38.487 -0.329 0.000 0.959 91 N HN 1.455 nan 8.380 nan 0.000 0.544 92 G N -1.414 107.330 108.800 -0.094 0.000 2.184 92 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.264 92 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.264 92 G C -0.006 174.886 174.900 -0.012 0.000 0.975 92 G CA 0.935 46.007 45.100 -0.047 0.000 0.642 92 G HN 0.530 nan 8.290 nan 0.000 0.536 93 K N 0.821 121.240 120.400 0.031 0.000 2.307 93 K HA 0.484 4.803 4.320 -0.001 0.000 0.263 93 K C 0.672 177.394 176.600 0.203 0.000 0.973 93 K CA -0.789 55.536 56.287 0.064 0.000 0.846 93 K CB 1.292 33.733 32.500 -0.097 0.000 1.100 93 K HN 0.227 nan 8.250 nan 0.000 0.438 94 R N 2.715 123.301 120.500 0.143 0.000 2.641 94 R HA 0.442 4.781 4.340 -0.001 0.000 0.269 94 R C 0.007 176.424 176.300 0.195 0.000 1.074 94 R CA -0.285 55.899 56.100 0.141 0.000 1.133 94 R CB 0.206 30.556 30.300 0.084 0.000 1.029 94 R HN 0.583 nan 8.270 nan 0.000 0.488 95 L N -1.516 119.791 121.223 0.140 0.000 2.775 95 L HA 0.652 4.991 4.340 -0.001 0.000 0.263 95 L C -1.365 175.523 176.870 0.031 0.000 1.017 95 L CA -1.115 53.792 54.840 0.113 0.000 0.891 95 L CB 1.730 43.843 42.059 0.090 0.000 1.482 95 L HN 0.491 nan 8.230 nan 0.000 0.410 96 I N 1.922 122.502 120.570 0.017 0.000 2.499 96 I HA 0.474 4.644 4.170 -0.001 0.000 0.288 96 I C -0.812 175.290 176.117 -0.026 0.000 1.048 96 I CA -0.403 60.891 61.300 -0.010 0.000 1.062 96 I CB 2.235 40.242 38.000 0.013 0.000 1.238 96 I HN 0.481 nan 8.210 nan 0.000 0.426 97 I N 6.156 126.684 120.570 -0.071 0.000 2.353 97 I HA 0.430 4.600 4.170 -0.001 0.000 0.293 97 I C 0.076 176.170 176.117 -0.039 0.000 0.992 97 I CA -0.464 60.791 61.300 -0.074 0.000 1.268 97 I CB 1.288 39.168 38.000 -0.200 0.000 1.387 97 I HN 0.515 nan 8.210 nan 0.000 0.478 98 R N 4.575 125.085 120.500 0.017 0.000 2.480 98 R HA 0.445 4.785 4.340 -0.001 0.000 0.306 98 R C -1.128 175.186 176.300 0.023 0.000 0.958 98 R CA -0.423 55.683 56.100 0.010 0.000 0.861 98 R CB 1.754 32.066 30.300 0.021 0.000 1.171 98 R HN 0.558 nan 8.270 nan 0.000 0.445 99 T N 5.717 120.262 114.554 -0.015 0.000 2.794 99 T HA 0.209 4.559 4.350 -0.001 0.000 0.296 99 T C 1.401 176.040 174.700 -0.101 0.000 0.949 99 T CA -0.299 61.778 62.100 -0.038 0.000 1.101 99 T CB 0.864 69.692 68.868 -0.068 0.000 0.905 99 T HN 0.546 nan 8.240 nan 0.000 0.516 100 L N 2.382 123.505 121.223 -0.166 0.000 2.249 100 L HA 0.397 4.736 4.340 -0.001 0.000 0.207 100 L C 1.405 177.897 176.870 -0.631 0.000 1.090 100 L CA 0.105 54.799 54.840 -0.244 0.000 0.802 100 L CB -0.132 41.828 42.059 -0.165 0.000 0.947 100 L HN 0.770 nan 8.230 nan 0.000 0.453 101 G N -1.129 107.155 108.800 -0.859 0.000 2.451 101 G HA2 0.487 4.447 3.960 -0.001 0.000 0.292 101 G HA3 0.487 4.447 3.960 -0.001 0.000 0.292 101 G C -2.042 172.449 174.900 -0.680 0.000 1.427 101 G CA -0.453 43.823 45.100 -1.372 0.000 0.792 101 G HN -0.290 nan 8.290 nan 0.000 0.498 102 V N -0.205 119.505 119.914 -0.340 0.000 2.841 102 V HA 0.888 5.007 4.120 -0.001 0.000 0.310 102 V C -0.073 176.110 176.094 0.148 0.000 1.090 102 V CA -0.481 61.795 62.300 -0.039 0.000 0.930 102 V CB 1.748 33.553 31.823 -0.029 0.000 1.014 102 V HN 1.189 nan 8.190 nan 0.000 0.425 103 S N 1.546 117.355 115.700 0.182 0.000 2.607 103 S HA 0.662 5.131 4.470 -0.001 0.000 0.273 103 S C 0.881 175.614 174.600 0.222 0.000 1.148 103 S CA 0.259 58.582 58.200 0.205 0.000 0.833 103 S CB 1.854 65.185 63.200 0.219 0.000 1.130 103 S HN 1.088 nan 8.310 nan 0.000 0.470 104 G N 0.723 109.631 108.800 0.179 0.000 2.511 104 G HA2 0.245 4.204 3.960 -0.001 0.000 0.217 104 G HA3 0.245 4.204 3.960 -0.001 0.000 0.217 104 G C 0.529 175.601 174.900 0.287 0.000 1.133 104 G CA 1.057 46.273 45.100 0.193 0.000 0.792 104 G HN 1.106 nan 8.290 nan 0.000 0.539 105 T N -3.093 111.571 114.554 0.185 0.000 2.906 105 T HA 0.537 4.887 4.350 -0.001 0.000 0.295 105 T C 1.117 175.682 174.700 -0.225 0.000 1.075 105 T CA -0.765 61.335 62.100 0.001 0.000 1.005 105 T CB 1.868 70.728 68.868 -0.014 0.000 1.136 105 T HN -0.126 nan 8.240 nan 0.000 0.498 106 I N 0.767 121.011 120.570 -0.543 0.000 2.252 106 I HA -0.055 4.114 4.170 -0.001 0.000 0.245 106 I C 2.799 178.811 176.117 -0.175 0.000 1.102 106 I CA 1.175 62.202 61.300 -0.454 0.000 1.385 106 I CB -0.232 37.493 38.000 -0.458 0.000 1.064 106 I HN 0.790 nan 8.210 nan 0.000 0.414 107 K N 1.229 121.557 120.400 -0.120 0.000 2.032 107 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 107 K C 2.322 178.895 176.600 -0.045 0.000 1.048 107 K CA 1.545 57.799 56.287 -0.055 0.000 0.927 107 K CB -0.004 32.473 32.500 -0.038 0.000 0.712 107 K HN 0.203 nan 8.250 nan 0.000 0.441 108 R N 0.286 120.763 120.500 -0.039 0.000 2.075 108 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 108 R C 2.431 178.714 176.300 -0.028 0.000 1.126 108 R CA 1.156 57.237 56.100 -0.031 0.000 0.963 108 R CB -0.406 29.892 30.300 -0.002 0.000 0.858 108 R HN 0.170 nan 8.270 nan 0.000 0.435 109 L N 1.729 122.965 121.223 0.022 0.000 2.012 109 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 109 L C 1.865 178.753 176.870 0.030 0.000 1.073 109 L CA 1.904 56.815 54.840 0.120 0.000 0.748 109 L CB -0.229 41.883 42.059 0.088 0.000 0.891 109 L HN 0.002 nan 8.230 nan 0.000 0.431 110 K N -0.923 119.444 120.400 -0.055 0.000 2.009 110 K HA -0.245 4.074 4.320 -0.001 0.000 0.210 110 K C 2.317 178.886 176.600 -0.052 0.000 1.049 110 K CA 1.856 58.097 56.287 -0.076 0.000 0.929 110 K CB -0.356 32.141 32.500 -0.004 0.000 0.714 110 K HN 0.270 nan 8.250 nan 0.000 0.440 111 R N 1.755 122.219 120.500 -0.060 0.000 2.096 111 R HA -0.184 4.155 4.340 -0.001 0.000 0.240 111 R C 2.088 178.293 176.300 -0.157 0.000 1.139 111 R CA 2.177 58.229 56.100 -0.080 0.000 0.952 111 R CB -0.006 30.248 30.300 -0.076 0.000 0.854 111 R HN 0.195 nan 8.270 nan 0.000 0.436 112 K N -1.645 118.576 120.400 -0.300 0.000 2.356 112 K HA 0.003 4.322 4.320 -0.001 0.000 0.195 112 K C 0.998 177.186 176.600 -0.688 0.000 1.037 112 K CA 0.790 56.744 56.287 -0.556 0.000 1.014 112 K CB 0.359 32.371 32.500 -0.814 0.000 0.815 112 K HN 0.242 nan 8.250 nan 0.000 0.507 113 F N 0.283 120.214 119.950 -0.032 0.000 2.778 113 F HA 0.294 4.820 4.527 -0.001 0.000 0.314 113 F C 1.590 177.399 175.800 0.015 0.000 1.073 113 F CA -0.498 57.493 58.000 -0.015 0.000 1.218 113 F CB 0.553 39.519 39.000 -0.057 0.000 1.037 113 F HN -0.209 nan 8.300 nan 0.000 0.594 114 L N -0.688 120.571 121.223 0.061 0.000 2.701 114 L HA 0.369 4.708 4.340 -0.001 0.000 0.238 114 L C 2.334 179.309 176.870 0.176 0.000 1.106 114 L CA 0.436 55.268 54.840 -0.013 0.000 0.898 114 L CB -0.228 41.388 42.059 -0.739 0.000 1.188 114 L HN 0.067 nan 8.230 nan 0.000 0.508 115 A N 1.116 123.999 122.820 0.106 0.000 1.908 115 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 115 A C 2.334 179.975 177.584 0.095 0.000 1.181 115 A CA 2.152 54.258 52.037 0.114 0.000 0.627 115 A CB -0.417 18.604 19.000 0.035 0.000 0.818 115 A HN 0.364 nan 8.150 nan 0.000 0.445 116 K N -1.458 118.958 120.400 0.027 0.000 2.160 116 K HA -0.197 4.123 4.320 -0.001 0.000 0.206 116 K C 0.880 177.359 176.600 -0.202 0.000 1.047 116 K CA 1.761 57.971 56.287 -0.129 0.000 0.930 116 K CB -0.305 32.045 32.500 -0.250 0.000 0.720 116 K HN 0.585 nan 8.250 nan 0.000 0.450 117 Y N -0.043 120.333 120.300 0.127 0.000 2.495 117 Y HA 0.217 4.767 4.550 -0.001 0.000 0.293 117 Y C 1.161 177.188 175.900 0.212 0.000 1.186 117 Y CA 0.329 58.537 58.100 0.180 0.000 1.266 117 Y CB 0.598 39.203 38.460 0.242 0.000 1.101 117 Y HN 0.332 nan 8.280 nan 0.000 0.517 118 G N -1.195 107.750 108.800 0.242 0.000 2.147 118 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.244 118 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.244 118 G C 0.736 175.730 174.900 0.157 0.000 1.005 118 G CA 0.406 45.594 45.100 0.146 0.000 0.713 118 G HN 0.509 nan 8.290 nan 0.000 0.515 119 W N 0.513 121.832 121.300 0.031 0.000 2.381 119 W HA 0.337 4.997 4.660 -0.000 0.000 0.321 119 W C 1.988 178.506 176.519 -0.003 0.000 1.196 119 W CA 3.259 60.609 57.345 0.008 0.000 1.304 119 W CB -0.683 28.785 29.460 0.013 0.000 1.166 119 W HN 1.278 nan 8.180 nan 0.000 0.473 120 K N 0.000 120.551 120.400 0.251 0.000 2.780 120 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 120 K CA 0.000 56.364 56.287 0.128 0.000 0.838 120 K CB 0.000 32.541 32.500 0.069 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543