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 3p4h_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMPRFVVQEH HARRLHWDLR LEMDNVLKSW ALPKGVPEKR GVKRLAIETE DATA SEQUENCE DHDLSYIDFE GRIPEGMYGA GEVKIWDSGE YELLERTENK IKFLAKGRKM DATA SEQUENCE NGEYVLIKTK VGWLLMKA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.589 174.600 -0.018 0.000 1.055 0 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 0 S CB 0.000 nan 63.200 nan 0.000 0.593 1 M N 2.337 121.924 119.600 -0.022 0.000 2.228 1 M HA 0.230 4.705 4.480 -0.007 0.000 0.351 1 M C -2.137 174.126 176.300 -0.061 0.000 1.233 1 M CA -2.197 53.077 55.300 -0.044 0.000 1.129 1 M CB -1.434 31.150 32.600 -0.028 0.000 1.604 1 M HN -0.072 nan 8.290 nan 0.000 0.457 2 P HA 0.067 nan 4.420 nan 0.000 0.266 2 P C -0.144 177.124 177.300 -0.054 0.000 1.195 2 P CA 0.056 63.056 63.100 -0.166 0.000 0.768 2 P CB 0.350 31.765 31.700 -0.476 0.000 0.838 3 R N 1.839 122.429 120.500 0.149 0.000 2.919 3 R HA 0.679 5.014 4.340 -0.007 0.000 0.260 3 R C -0.348 176.215 176.300 0.438 0.000 1.067 3 R CA -0.702 55.556 56.100 0.265 0.000 1.003 3 R CB 1.652 31.998 30.300 0.076 0.000 1.192 3 R HN 0.283 nan 8.270 nan 0.000 0.488 4 F N 0.236 120.305 119.950 0.198 0.000 2.620 4 F HA 0.569 5.093 4.527 -0.005 0.000 0.320 4 F C -1.487 174.348 175.800 0.059 0.000 1.069 4 F CA -1.225 56.815 58.000 0.066 0.000 0.953 4 F CB 0.757 39.717 39.000 -0.067 0.000 1.322 4 F HN -0.015 nan 8.300 nan 0.000 0.479 5 V N 2.632 122.562 119.914 0.027 0.000 3.007 5 V HA 0.451 4.567 4.120 -0.007 0.000 0.311 5 V C -1.372 174.854 176.094 0.221 0.000 1.120 5 V CA -1.097 61.173 62.300 -0.051 0.000 0.980 5 V CB 2.463 34.257 31.823 -0.047 0.000 1.033 5 V HN 0.167 nan 8.190 nan 0.000 0.429 6 V N 6.673 126.743 119.914 0.259 0.000 2.350 6 V HA 0.362 4.478 4.120 -0.007 0.000 0.285 6 V C -0.920 175.346 176.094 0.286 0.000 1.014 6 V CA -0.432 62.064 62.300 0.327 0.000 0.831 6 V CB 1.797 33.914 31.823 0.489 0.000 1.000 6 V HN 0.554 nan 8.190 nan 0.000 0.433 7 Q N 4.759 124.664 119.800 0.175 0.000 2.230 7 Q HA 0.334 4.670 4.340 -0.007 0.000 0.253 7 Q C -0.639 175.396 176.000 0.058 0.000 0.919 7 Q CA -0.435 55.423 55.803 0.091 0.000 0.908 7 Q CB 2.456 31.186 28.738 -0.014 0.000 1.245 7 Q HN 0.464 nan 8.270 nan 0.000 0.437 8 E N 1.886 122.079 120.200 -0.011 0.000 2.134 8 E HA 0.111 4.456 4.350 -0.007 0.000 0.278 8 E C -1.435 174.977 176.600 -0.314 0.000 0.959 8 E CA -0.344 55.850 56.400 -0.344 0.000 0.783 8 E CB 0.754 30.369 29.700 -0.143 0.000 1.095 8 E HN 0.584 nan 8.360 nan 0.000 0.399 9 H N 5.958 124.674 119.070 -0.590 0.000 2.762 9 H HA 0.253 4.804 4.556 -0.007 0.000 0.310 9 H C -0.480 174.659 175.328 -0.315 0.000 1.004 9 H CA -0.529 55.235 56.048 -0.473 0.000 1.267 9 H CB 0.628 29.958 29.762 -0.721 0.000 1.437 9 H HN 0.486 nan 8.280 nan 0.000 0.498 10 H N 5.779 124.776 119.070 -0.121 0.000 2.923 10 H HA 0.178 4.729 4.556 -0.007 0.000 0.251 10 H C 0.321 175.577 175.328 -0.120 0.000 1.741 10 H CA -0.841 55.115 56.048 -0.155 0.000 1.387 10 H CB -0.021 29.686 29.762 -0.091 0.000 1.740 10 H HN 0.418 nan 8.280 nan 0.000 0.544 11 A N 1.808 124.544 122.820 -0.140 0.000 2.806 11 A HA 0.279 4.595 4.320 -0.007 0.000 0.254 11 A C 1.440 178.973 177.584 -0.084 0.000 1.437 11 A CA -0.718 51.224 52.037 -0.158 0.000 0.903 11 A CB 0.825 19.614 19.000 -0.352 0.000 1.609 11 A HN 0.452 nan 8.150 nan 0.000 0.505 12 R N -0.031 120.428 120.500 -0.067 0.000 2.127 12 R HA -0.034 4.302 4.340 -0.007 0.000 0.238 12 R C 0.759 177.035 176.300 -0.041 0.000 1.134 12 R CA 0.661 56.737 56.100 -0.041 0.000 0.975 12 R CB -0.139 30.145 30.300 -0.026 0.000 0.865 12 R HN 0.136 nan 8.270 nan 0.000 0.447 13 R N 0.823 121.298 120.500 -0.041 0.000 2.393 13 R HA 0.260 4.595 4.340 -0.007 0.000 0.315 13 R C -1.917 174.397 176.300 0.025 0.000 0.952 13 R CA -1.069 55.020 56.100 -0.018 0.000 0.842 13 R CB 1.342 31.628 30.300 -0.024 0.000 1.163 13 R HN -0.221 nan 8.270 nan 0.000 0.450 14 L N 5.718 126.901 121.223 -0.068 0.000 2.462 14 L HA 0.147 4.499 4.340 -0.267 -0.172 0.272 14 L C -0.435 176.326 176.870 -0.182 0.000 1.166 14 L CA 0.040 54.747 54.840 -0.223 0.000 0.880 14 L CB 0.621 42.471 42.059 -0.349 0.000 1.142 14 L HN 0.452 8.635 8.230 -0.079 0.000 0.473 15 H N 4.634 123.427 119.070 -0.460 0.000 2.933 15 H HA 0.193 4.683 4.556 -0.110 0.000 0.310 15 H C -1.004 174.028 175.328 -0.493 0.000 1.351 15 H CA -1.162 54.714 56.048 -0.286 0.000 1.137 15 H CB 1.159 30.894 29.762 -0.044 0.000 1.853 15 H HN 0.249 8.085 8.280 -0.740 0.000 0.539 16 W N 0.840 122.145 121.300 0.009 0.000 2.683 16 W HA 0.286 4.942 4.660 -0.006 0.000 0.329 16 W C -1.023 175.526 176.519 0.050 0.000 1.037 16 W CA -0.232 57.064 57.345 -0.082 0.000 1.232 16 W CB 2.151 31.457 29.460 -0.255 0.000 1.390 16 W HN 0.343 nan 8.180 nan 0.000 0.465 17 D N 3.404 123.934 120.400 0.216 0.000 2.280 17 D HA 0.229 4.865 4.640 -0.007 0.000 0.236 17 D C -0.557 175.843 176.300 0.167 0.000 1.082 17 D CA -0.474 53.645 54.000 0.198 0.000 0.834 17 D CB 2.658 43.541 40.800 0.138 0.000 1.100 17 D HN 0.107 nan 8.370 nan 0.000 0.486 18 L N 3.588 124.918 121.223 0.178 0.000 2.276 18 L HA 0.354 4.689 4.340 -0.007 0.000 0.286 18 L C -0.465 176.512 176.870 0.180 0.000 1.061 18 L CA -0.122 54.819 54.840 0.169 0.000 0.807 18 L CB 0.426 42.547 42.059 0.104 0.000 1.177 18 L HN 0.216 nan 8.230 nan 0.000 0.429 19 R N 4.818 125.406 120.500 0.146 0.000 2.532 19 R HA 0.481 4.817 4.340 -0.007 0.000 0.297 19 R C -0.764 175.594 176.300 0.097 0.000 0.984 19 R CA -0.871 55.289 56.100 0.101 0.000 0.884 19 R CB 1.004 31.335 30.300 0.052 0.000 1.182 19 R HN 0.136 nan 8.270 nan 0.000 0.442 20 L N 2.945 124.199 121.223 0.052 0.000 2.307 20 L HA 0.331 4.667 4.340 -0.007 0.000 0.284 20 L C 0.839 177.775 176.870 0.110 0.000 1.023 20 L CA -0.615 54.205 54.840 -0.034 0.000 0.810 20 L CB 1.074 42.948 42.059 -0.309 0.000 1.231 20 L HN 0.079 nan 8.230 nan 0.000 0.423 21 E N 4.980 125.322 120.200 0.238 0.000 2.220 21 E HA 0.330 4.675 4.350 -0.007 0.000 0.272 21 E C -0.845 175.895 176.600 0.233 0.000 1.099 21 E CA -0.016 56.507 56.400 0.205 0.000 0.907 21 E CB 0.616 30.432 29.700 0.194 0.000 1.022 21 E HN 0.528 nan 8.360 nan 0.000 0.428 22 M N 4.403 124.093 119.600 0.150 0.000 2.426 22 M HA 0.149 4.625 4.480 -0.007 0.000 0.289 22 M C -1.441 174.913 176.300 0.089 0.000 1.168 22 M CA -0.409 54.977 55.300 0.144 0.000 0.933 22 M CB 1.698 34.390 32.600 0.155 0.000 1.750 22 M HN 0.444 nan 8.290 nan 0.000 0.494 23 D N 2.244 122.692 120.400 0.079 0.000 2.811 23 D HA -0.207 4.428 4.640 -0.007 0.000 0.231 23 D C -0.017 176.309 176.300 0.044 0.000 1.157 23 D CA 1.845 55.878 54.000 0.056 0.000 0.716 23 D CB -1.427 39.402 40.800 0.049 0.000 1.077 23 D HN 0.977 nan 8.370 nan 0.000 0.428 24 N N -1.297 117.433 118.700 0.049 0.000 2.741 24 N HA -0.228 4.508 4.740 -0.007 0.000 0.251 24 N C -0.213 175.321 175.510 0.039 0.000 1.112 24 N CA 1.657 54.731 53.050 0.041 0.000 0.750 24 N CB -0.731 37.774 38.487 0.030 0.000 1.119 24 N HN 0.776 nan 8.380 nan 0.000 0.561 25 V N -4.420 115.521 119.914 0.045 0.000 3.105 25 V HA 0.544 4.660 4.120 -0.007 0.000 0.311 25 V C -0.593 175.536 176.094 0.058 0.000 1.287 25 V CA -1.291 61.034 62.300 0.042 0.000 1.066 25 V CB 1.478 33.312 31.823 0.019 0.000 1.105 25 V HN -0.159 nan 8.190 nan 0.000 0.462 26 L N 2.822 124.082 121.223 0.063 0.000 2.272 26 L HA 0.432 4.768 4.340 -0.007 0.000 0.284 26 L C -0.407 176.460 176.870 -0.006 0.000 1.045 26 L CA -0.625 54.251 54.840 0.060 0.000 0.842 26 L CB 0.797 42.913 42.059 0.096 0.000 1.224 26 L HN 0.436 nan 8.230 nan 0.000 0.430 27 K N 2.562 122.940 120.400 -0.036 0.000 2.379 27 K HA 0.328 4.644 4.320 -0.007 0.000 0.284 27 K C -0.307 176.117 176.600 -0.293 0.000 1.044 27 K CA -0.022 56.142 56.287 -0.204 0.000 0.974 27 K CB 1.360 33.791 32.500 -0.115 0.000 0.962 27 K HN 0.407 nan 8.250 nan 0.000 0.474 28 S N 2.647 117.983 115.700 -0.606 0.000 2.526 28 S HA 0.600 5.066 4.470 -0.007 0.000 0.293 28 S C -1.051 173.155 174.600 -0.657 0.000 1.092 28 S CA -0.897 57.071 58.200 -0.387 0.000 0.980 28 S CB 1.505 64.537 63.200 -0.280 0.000 1.048 28 S HN 0.438 nan 8.310 nan 0.000 0.483 29 W N 1.254 122.460 121.300 -0.157 0.000 2.957 29 W HA 0.569 5.225 4.660 -0.005 0.000 0.336 29 W C -0.320 176.175 176.519 -0.040 0.000 1.087 29 W CA -1.081 56.178 57.345 -0.145 0.000 1.235 29 W CB 1.783 31.115 29.460 -0.213 0.000 1.399 29 W HN 0.745 nan 8.180 nan 0.000 0.480 30 A N 3.892 126.819 122.820 0.179 0.000 2.363 30 A HA 0.734 5.050 4.320 -0.007 0.000 0.270 30 A C -0.721 176.987 177.584 0.207 0.000 1.121 30 A CA -0.277 51.875 52.037 0.191 0.000 0.800 30 A CB 0.553 19.584 19.000 0.052 0.000 1.052 30 A HN 0.637 nan 8.150 nan 0.000 0.493 31 L N 3.767 125.141 121.223 0.252 0.000 2.366 31 L HA 0.277 4.612 4.340 -0.007 0.000 0.266 31 L C -1.879 175.167 176.870 0.293 0.000 1.010 31 L CA -1.923 53.043 54.840 0.211 0.000 0.879 31 L CB 1.018 43.164 42.059 0.145 0.000 1.228 31 L HN 0.078 nan 8.230 nan 0.000 0.439 32 P HA -0.141 nan 4.420 nan 0.000 0.222 32 P C 1.442 178.918 177.300 0.293 0.000 1.147 32 P CA 1.078 64.324 63.100 0.243 0.000 0.790 32 P CB 0.207 31.986 31.700 0.131 0.000 0.780 33 K N -0.561 119.938 120.400 0.164 0.000 2.438 33 K HA 0.231 4.547 4.320 -0.007 0.000 0.205 33 K C 0.523 176.983 176.600 -0.233 0.000 1.033 33 K CA -0.307 55.998 56.287 0.030 0.000 1.089 33 K CB 0.250 32.753 32.500 0.004 0.000 0.857 33 K HN 0.013 nan 8.250 nan 0.000 0.522 34 G N 0.703 109.357 108.800 -0.243 0.000 2.760 34 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.246 34 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.246 34 G C -2.016 172.646 174.900 -0.397 0.000 1.359 34 G CA -0.827 43.871 45.100 -0.669 0.000 0.861 34 G HN -0.617 nan 8.290 nan 0.000 0.541 35 V N 2.027 121.639 119.914 -0.503 0.000 2.637 35 V HA 0.130 4.157 4.120 -0.156 0.000 0.296 35 V C -1.281 174.750 176.094 -0.106 0.000 1.046 35 V CA -1.651 60.505 62.300 -0.239 0.000 1.066 35 V CB 1.140 32.830 31.823 -0.222 0.000 0.968 35 V HN 0.277 7.992 8.190 -0.791 0.000 0.483 36 P HA 0.134 4.551 4.420 -0.006 0.000 0.271 36 P C 0.026 177.401 177.300 0.123 0.000 1.220 36 P CA 0.161 63.291 63.100 0.051 0.000 0.768 36 P CB 0.754 32.488 31.700 0.056 0.000 0.848 37 E N 0.674 120.916 120.200 0.070 0.000 2.498 37 E HA 0.053 4.399 4.350 -0.007 0.000 0.203 37 E C -0.256 176.365 176.600 0.035 0.000 1.013 37 E CA 0.107 56.568 56.400 0.102 0.000 0.927 37 E CB 0.580 30.353 29.700 0.121 0.000 1.012 37 E HN 0.224 nan 8.360 nan 0.000 0.482 38 K N 0.625 121.021 120.400 -0.007 0.000 2.371 38 K HA 0.439 4.754 4.320 -0.007 0.000 0.251 38 K C -0.586 175.968 176.600 -0.076 0.000 0.934 38 K CA -0.810 55.454 56.287 -0.037 0.000 0.798 38 K CB 1.838 34.323 32.500 -0.025 0.000 1.204 38 K HN 0.093 nan 8.250 nan 0.000 0.427 39 R N 0.252 120.694 120.500 -0.097 0.000 2.522 39 R HA 0.305 4.641 4.340 -0.007 0.000 0.284 39 R C 1.322 177.565 176.300 -0.095 0.000 1.032 39 R CA 1.366 57.390 56.100 -0.128 0.000 1.049 39 R CB 0.108 30.335 30.300 -0.123 0.000 0.956 39 R HN 1.088 nan 8.270 nan 0.000 0.422 40 G N 2.428 111.165 108.800 -0.104 0.000 2.258 40 G HA2 -0.269 3.686 3.960 -0.007 0.000 0.233 40 G HA3 -0.269 3.686 3.960 -0.007 0.000 0.233 40 G C 0.311 175.176 174.900 -0.058 0.000 1.006 40 G CA -0.503 44.552 45.100 -0.074 0.000 0.620 40 G HN 0.514 nan 8.290 nan 0.000 0.511 41 V N 1.619 121.500 119.914 -0.055 0.000 2.585 41 V HA 0.202 4.317 4.120 -0.007 0.000 0.296 41 V C 0.213 176.290 176.094 -0.028 0.000 1.035 41 V CA 0.670 62.949 62.300 -0.035 0.000 1.084 41 V CB 0.753 32.558 31.823 -0.029 0.000 0.953 41 V HN 0.062 nan 8.190 nan 0.000 0.483 42 K N 7.062 127.452 120.400 -0.016 0.000 2.293 42 K HA 0.509 4.825 4.320 -0.007 0.000 0.267 42 K C -0.853 175.750 176.600 0.005 0.000 1.010 42 K CA -0.861 55.423 56.287 -0.004 0.000 0.875 42 K CB 1.551 34.050 32.500 -0.002 0.000 1.106 42 K HN 0.345 nan 8.250 nan 0.000 0.450 43 R N 2.236 122.744 120.500 0.014 0.000 2.562 43 R HA 0.307 4.643 4.340 -0.007 0.000 0.298 43 R C -0.510 175.818 176.300 0.046 0.000 0.961 43 R CA -1.310 54.801 56.100 0.018 0.000 0.881 43 R CB 1.249 31.548 30.300 -0.001 0.000 1.159 43 R HN 0.469 nan 8.270 nan 0.000 0.450 44 L N 2.035 123.294 121.223 0.059 0.000 2.540 44 L HA 0.228 4.564 4.340 -0.007 0.000 0.276 44 L C -0.463 176.478 176.870 0.118 0.000 1.212 44 L CA 0.512 55.408 54.840 0.094 0.000 0.893 44 L CB 0.447 42.560 42.059 0.089 0.000 1.138 44 L HN 0.770 nan 8.230 nan 0.000 0.491 45 A N 6.702 129.627 122.820 0.175 0.000 2.356 45 A HA 0.724 5.040 4.320 -0.007 0.000 0.310 45 A C -0.780 177.004 177.584 0.333 0.000 1.075 45 A CA -0.538 51.627 52.037 0.213 0.000 0.746 45 A CB 0.751 19.806 19.000 0.092 0.000 1.221 45 A HN 0.670 nan 8.150 nan 0.000 0.443 46 I N 2.144 122.885 120.570 0.285 0.000 2.354 46 I HA 0.214 4.380 4.170 -0.007 0.000 0.286 46 I C 0.434 176.623 176.117 0.120 0.000 1.007 46 I CA -0.279 61.153 61.300 0.219 0.000 1.167 46 I CB 1.527 39.596 38.000 0.115 0.000 1.320 46 I HN 0.837 nan 8.210 nan 0.000 0.458 47 E N 7.698 127.932 120.200 0.057 0.000 2.415 47 E HA 0.117 4.462 4.350 -0.007 0.000 0.263 47 E C -0.494 175.962 176.600 -0.240 0.000 0.995 47 E CA 0.244 56.406 56.400 -0.398 0.000 0.915 47 E CB 0.734 30.294 29.700 -0.233 0.000 0.951 47 E HN 0.749 nan 8.360 nan 0.000 0.449 48 T N 0.723 115.068 114.554 -0.348 0.000 2.858 48 T HA 0.289 4.635 4.350 -0.007 0.000 0.285 48 T C -0.429 174.174 174.700 -0.161 0.000 1.052 48 T CA -1.205 60.801 62.100 -0.157 0.000 1.009 48 T CB 1.202 70.027 68.868 -0.073 0.000 1.241 48 T HN 0.207 nan 8.240 nan 0.000 0.542 49 E N 2.040 122.218 120.200 -0.037 0.000 2.373 49 E HA 0.077 4.422 4.350 -0.007 0.000 0.263 49 E C -1.031 175.579 176.600 0.016 0.000 1.073 49 E CA -0.278 56.094 56.400 -0.046 0.000 0.894 49 E CB 0.437 30.108 29.700 -0.048 0.000 1.008 49 E HN 0.446 nan 8.360 nan 0.000 0.420 50 D N 1.772 122.148 120.400 -0.041 0.000 2.472 50 D HA 0.098 4.734 4.640 -0.007 0.000 0.237 50 D C -0.310 176.027 176.300 0.061 0.000 1.141 50 D CA 0.548 54.548 54.000 -0.001 0.000 0.875 50 D CB 0.199 40.973 40.800 -0.043 0.000 1.192 50 D HN 0.373 nan 8.370 nan 0.000 0.450 51 H N 0.142 119.148 119.070 -0.106 0.000 2.651 51 H HA 0.305 4.857 4.556 -0.007 0.000 0.353 51 H C -0.245 175.048 175.328 -0.058 0.000 1.178 51 H CA -0.625 55.351 56.048 -0.120 0.000 1.224 51 H CB 0.858 30.539 29.762 -0.135 0.000 1.702 51 H HN 0.148 nan 8.280 nan 0.000 0.550 52 D N 1.485 121.907 120.400 0.036 0.000 2.372 52 D HA 0.070 4.706 4.640 -0.007 0.000 0.243 52 D C 2.526 178.895 176.300 0.115 0.000 1.121 52 D CA -0.130 53.899 54.000 0.047 0.000 0.898 52 D CB 0.911 41.717 40.800 0.010 0.000 1.202 52 D HN 0.179 nan 8.370 nan 0.000 0.428 53 L N 2.324 123.598 121.223 0.086 0.000 2.081 53 L HA -0.268 4.068 4.340 -0.007 0.000 0.212 53 L C 2.623 179.557 176.870 0.107 0.000 1.080 53 L CA 1.157 56.052 54.840 0.092 0.000 0.754 53 L CB -0.416 41.682 42.059 0.065 0.000 0.893 53 L HN 0.213 nan 8.230 nan 0.000 0.433 54 S N -0.270 115.493 115.700 0.105 0.000 2.607 54 S HA -0.024 4.442 4.470 -0.007 0.000 0.224 54 S C 1.163 175.866 174.600 0.173 0.000 0.969 54 S CA 0.232 58.497 58.200 0.108 0.000 0.927 54 S CB -0.816 62.436 63.200 0.087 0.000 0.772 54 S HN 0.234 nan 8.310 nan 0.000 0.533 55 Y N 2.237 122.568 120.300 0.051 0.000 2.511 55 Y HA -0.042 4.561 4.550 0.087 0.000 0.279 55 Y C 0.635 176.590 175.900 0.090 0.000 1.157 55 Y CA -0.307 57.833 58.100 0.067 0.000 1.300 55 Y CB 0.615 39.097 38.460 0.038 0.000 1.052 55 Y HN -0.291 8.102 8.280 0.286 0.059 0.529 56 I N 1.484 122.107 120.570 0.088 0.000 2.454 56 I HA -0.369 3.811 4.170 0.016 0.000 0.254 56 I C 0.357 176.437 176.117 -0.061 0.000 1.156 56 I CA 1.827 63.135 61.300 0.013 0.000 1.433 56 I CB 0.433 38.455 38.000 0.036 0.000 1.082 56 I HN -0.533 7.631 8.210 0.118 0.117 0.432 57 D N -1.419 118.950 120.400 -0.052 0.000 2.424 57 D HA -0.092 4.490 4.640 -0.097 0.000 0.220 57 D C 0.985 177.218 176.300 -0.111 0.000 1.150 57 D CA -0.375 53.577 54.000 -0.080 0.000 0.831 57 D CB -0.885 39.882 40.800 -0.055 0.000 0.981 57 D HN -0.289 8.050 8.370 -0.016 0.021 0.500 58 F N 1.729 121.476 119.950 -0.338 0.000 2.529 58 F HA 0.324 4.846 4.527 -0.008 0.000 0.365 58 F C 0.282 175.887 175.800 -0.325 0.000 1.102 58 F CA 0.557 58.325 58.000 -0.386 0.000 1.271 58 F CB 0.470 39.008 39.000 -0.772 0.000 1.120 58 F HN -0.257 nan 8.300 nan 0.000 0.579 59 E N 3.229 122.751 120.200 -1.130 0.000 2.356 59 E HA 0.692 5.038 4.350 -0.007 0.000 0.275 59 E C -0.465 175.360 176.600 -1.291 0.000 0.904 59 E CA -0.848 54.983 56.400 -0.948 0.000 0.757 59 E CB 2.054 31.477 29.700 -0.462 0.000 1.232 59 E HN 0.972 nan 8.360 nan 0.000 0.442 60 G N 1.172 109.531 108.800 -0.735 0.000 2.357 60 G HA2 0.015 3.971 3.960 -0.007 0.000 0.289 60 G HA3 0.015 3.971 3.960 -0.007 0.000 0.289 60 G C -1.607 173.288 174.900 -0.007 0.000 1.302 60 G CA -1.111 43.764 45.100 -0.375 0.000 0.936 60 G HN 0.417 nan 8.290 nan 0.000 0.513 61 R N 0.306 120.857 120.500 0.086 0.000 2.207 61 R HA 0.523 4.858 4.340 -0.007 0.000 0.334 61 R C 0.015 176.435 176.300 0.201 0.000 1.013 61 R CA -0.791 55.387 56.100 0.129 0.000 0.858 61 R CB 0.271 30.613 30.300 0.071 0.000 1.094 61 R HN 0.371 nan 8.270 nan 0.000 0.457 62 I N 7.704 128.398 120.570 0.206 0.000 2.452 62 I HA 0.181 4.346 4.170 -0.007 0.000 0.287 62 I C -1.807 174.379 176.117 0.116 0.000 1.079 62 I CA -2.676 58.717 61.300 0.155 0.000 1.387 62 I CB 0.678 38.765 38.000 0.145 0.000 1.404 62 I HN 0.517 nan 8.210 nan 0.000 0.522 63 P HA 0.103 nan 4.420 nan 0.000 0.274 63 P C -0.165 177.172 177.300 0.063 0.000 1.237 63 P CA -0.444 62.697 63.100 0.069 0.000 0.793 63 P CB 0.836 32.570 31.700 0.056 0.000 0.977 64 E N 0.341 120.573 120.200 0.053 0.000 2.418 64 E HA 0.191 4.537 4.350 -0.007 0.000 0.261 64 E C 1.504 178.132 176.600 0.046 0.000 1.070 64 E CA 0.841 57.270 56.400 0.048 0.000 0.931 64 E CB -0.218 29.506 29.700 0.039 0.000 0.954 64 E HN 0.828 nan 8.360 nan 0.000 0.439 65 G N 1.546 110.376 108.800 0.050 0.000 2.234 65 G HA2 -0.260 3.695 3.960 -0.007 0.000 0.260 65 G HA3 -0.260 3.695 3.960 -0.007 0.000 0.260 65 G C 0.345 175.283 174.900 0.064 0.000 0.987 65 G CA 0.362 45.491 45.100 0.049 0.000 0.625 65 G HN 0.330 nan 8.290 nan 0.000 0.532 66 M N -0.125 119.518 119.600 0.071 0.000 2.277 66 M HA 0.442 4.918 4.480 -0.007 0.000 0.350 66 M C 0.186 176.568 176.300 0.137 0.000 1.180 66 M CA -1.445 53.906 55.300 0.085 0.000 1.103 66 M CB 0.739 33.373 32.600 0.058 0.000 1.577 66 M HN 0.140 nan 8.290 nan 0.000 0.459 67 Y N 1.170 121.472 120.300 0.003 0.000 2.496 67 Y HA 0.394 4.940 4.550 -0.007 0.000 0.334 67 Y C 1.081 177.006 175.900 0.043 0.000 1.080 67 Y CA 1.165 59.271 58.100 0.009 0.000 1.355 67 Y CB 0.182 38.634 38.460 -0.013 0.000 1.193 67 Y HN 0.937 nan 8.280 nan 0.000 0.523 68 G N 3.651 112.253 108.800 -0.331 0.000 2.134 68 G HA2 -0.092 3.864 3.960 -0.007 0.000 0.209 68 G HA3 -0.092 3.864 3.960 -0.007 0.000 0.209 68 G C 0.254 175.226 174.900 0.120 0.000 0.993 68 G CA -0.248 44.777 45.100 -0.125 0.000 0.669 68 G HN 1.177 nan 8.290 nan 0.000 0.519 69 A N -0.346 122.508 122.820 0.057 0.000 2.583 69 A HA 0.714 5.030 4.320 -0.007 0.000 0.231 69 A C 1.541 179.213 177.584 0.147 0.000 1.065 69 A CA 2.033 54.132 52.037 0.104 0.000 0.760 69 A CB 0.262 19.299 19.000 0.062 0.000 1.001 69 A HN 2.601 nan 8.150 nan 0.000 0.509 70 G N 0.090 108.995 108.800 0.175 0.000 2.381 70 G HA2 0.329 4.284 3.960 -0.007 0.000 0.672 70 G HA3 0.329 4.284 3.960 -0.007 0.000 0.672 70 G C -0.770 174.257 174.900 0.212 0.000 1.324 70 G CA -0.132 45.073 45.100 0.175 0.000 0.975 70 G HN 1.141 nan 8.290 nan 0.000 0.593 71 E N 0.799 121.085 120.200 0.143 0.000 2.316 71 E HA 0.112 4.457 4.350 -0.007 0.000 0.275 71 E C -0.019 176.580 176.600 -0.001 0.000 1.029 71 E CA -0.114 56.312 56.400 0.042 0.000 0.871 71 E CB 0.720 30.389 29.700 -0.052 0.000 1.022 71 E HN 0.030 nan 8.360 nan 0.000 0.418 72 V N 5.060 124.947 119.914 -0.046 0.000 2.417 72 V HA 0.258 4.374 4.120 -0.007 0.000 0.291 72 V C 0.103 176.095 176.094 -0.170 0.000 1.024 72 V CA -0.456 61.770 62.300 -0.123 0.000 0.861 72 V CB 0.992 32.805 31.823 -0.015 0.000 0.985 72 V HN -0.101 nan 8.190 nan 0.000 0.436 73 K N 5.968 126.266 120.400 -0.169 0.000 2.375 73 K HA 0.579 4.894 4.320 -0.007 0.000 0.249 73 K C -1.025 175.548 176.600 -0.045 0.000 0.942 73 K CA -0.927 55.280 56.287 -0.133 0.000 0.806 73 K CB 2.979 35.399 32.500 -0.133 0.000 1.227 73 K HN 0.410 nan 8.250 nan 0.000 0.430 74 I N 2.318 122.863 120.570 -0.041 0.000 2.436 74 I HA -0.007 4.158 4.170 -0.007 0.000 0.289 74 I C 0.671 176.863 176.117 0.126 0.000 1.083 74 I CA 0.001 61.315 61.300 0.023 0.000 1.372 74 I CB 0.377 38.349 38.000 -0.047 0.000 1.408 74 I HN 0.755 nan 8.210 nan 0.000 0.516 75 W N 6.246 127.569 121.300 0.038 0.000 2.525 75 W HA 0.053 4.709 4.660 -0.008 0.000 0.288 75 W C 0.484 177.046 176.519 0.070 0.000 1.200 75 W CA 0.803 58.211 57.345 0.104 0.000 1.349 75 W CB 0.479 30.090 29.460 0.253 0.000 1.102 75 W HN 0.461 nan 8.180 nan 0.000 0.558 76 D N -1.227 119.321 120.400 0.247 0.000 2.622 76 D HA 0.379 5.015 4.640 -0.007 0.000 0.255 76 D C -1.321 174.951 176.300 -0.046 0.000 1.246 76 D CA -0.119 53.906 54.000 0.041 0.000 0.795 76 D CB 1.441 42.309 40.800 0.113 0.000 1.369 76 D HN -0.107 nan 8.370 nan 0.000 0.425 77 S N -0.163 115.377 115.700 -0.266 0.000 2.587 77 S HA 0.795 5.261 4.470 -0.007 0.000 0.269 77 S C -2.161 172.037 174.600 -0.669 0.000 1.154 77 S CA -0.374 57.425 58.200 -0.668 0.000 0.824 77 S CB 3.704 66.688 63.200 -0.360 0.000 1.118 77 S HN 0.482 nan 8.310 nan 0.000 0.462 78 G N -1.210 107.091 108.800 -0.831 0.000 2.317 78 G HA2 0.006 3.884 3.960 -0.137 0.000 0.293 78 G HA3 0.006 4.118 3.960 -0.030 -0.169 0.293 78 G C -2.217 172.690 174.900 0.011 0.000 1.287 78 G CA 0.671 45.638 45.100 -0.221 0.000 0.850 78 G HN -0.422 7.227 8.290 -1.070 0.000 0.515 79 E N -0.897 119.416 120.200 0.189 0.000 2.371 79 E HA 0.242 4.882 4.350 0.221 -0.157 0.257 79 E C -0.825 176.070 176.600 0.491 0.000 1.134 79 E CA 0.067 56.618 56.400 0.252 0.000 0.919 79 E CB 1.628 31.399 29.700 0.119 0.000 1.025 79 E HN 0.089 8.541 8.360 0.152 0.000 0.438 80 Y N -0.721 119.737 120.300 0.263 0.000 2.562 80 Y HA 0.435 5.427 4.550 0.239 -0.299 0.345 80 Y C -0.129 175.864 175.900 0.156 0.000 1.045 80 Y CA -1.385 56.851 58.100 0.227 0.000 1.028 80 Y CB 2.066 40.636 38.460 0.183 0.000 1.297 80 Y HN 0.178 8.532 8.280 0.122 0.000 0.463 81 E N 4.182 124.513 120.200 0.219 0.000 2.165 81 E HA 0.375 4.721 4.350 -0.007 0.000 0.266 81 E C -1.818 174.938 176.600 0.260 0.000 0.889 81 E CA -1.221 55.236 56.400 0.094 0.000 0.756 81 E CB 1.069 30.825 29.700 0.094 0.000 1.131 81 E HN 0.752 nan 8.360 nan 0.000 0.411 82 L N 5.665 127.000 121.223 0.186 0.000 2.360 82 L HA 0.159 4.495 4.340 -0.007 0.000 0.276 82 L C -0.078 176.902 176.870 0.183 0.000 1.121 82 L CA 0.571 55.579 54.840 0.280 0.000 0.845 82 L CB 0.634 42.831 42.059 0.230 0.000 1.143 82 L HN 0.817 nan 8.230 nan 0.000 0.452 83 L N 2.778 124.115 121.223 0.191 0.000 2.577 83 L HA 0.428 4.764 4.340 -0.007 0.000 0.225 83 L C 0.378 177.311 176.870 0.105 0.000 1.053 83 L CA 0.006 54.920 54.840 0.123 0.000 0.866 83 L CB 0.242 42.362 42.059 0.102 0.000 1.132 83 L HN 0.631 nan 8.230 nan 0.000 0.486 84 E N 0.067 120.343 120.200 0.127 0.000 2.352 84 E HA 0.483 4.829 4.350 -0.007 0.000 0.280 84 E C -1.234 175.446 176.600 0.133 0.000 0.930 84 E CA -0.665 55.799 56.400 0.107 0.000 0.765 84 E CB 2.654 32.405 29.700 0.084 0.000 1.219 84 E HN -0.058 nan 8.360 nan 0.000 0.434 85 R N 3.471 124.043 120.500 0.120 0.000 2.535 85 R HA 0.379 4.715 4.340 -0.007 0.000 0.274 85 R C -1.391 174.980 176.300 0.118 0.000 1.090 85 R CA -0.230 55.953 56.100 0.138 0.000 0.930 85 R CB 1.446 31.835 30.300 0.149 0.000 1.223 85 R HN 0.863 nan 8.270 nan 0.000 0.441 86 T N -1.180 113.452 114.554 0.130 0.000 2.716 86 T HA 0.246 4.592 4.350 -0.007 0.000 0.286 86 T C 0.476 175.265 174.700 0.148 0.000 1.052 86 T CA -0.953 61.215 62.100 0.112 0.000 1.024 86 T CB 1.459 70.373 68.868 0.077 0.000 1.349 86 T HN 0.394 nan 8.240 nan 0.000 0.525 87 E N 1.259 121.531 120.200 0.119 0.000 2.333 87 E HA -0.132 4.214 4.350 -0.007 0.000 0.198 87 E C 0.257 176.926 176.600 0.114 0.000 1.007 87 E CA 1.038 57.523 56.400 0.142 0.000 0.845 87 E CB -0.241 29.513 29.700 0.090 0.000 0.766 87 E HN 0.509 nan 8.360 nan 0.000 0.507 88 N N 0.442 119.167 118.700 0.043 0.000 2.184 88 N HA 0.109 4.844 4.740 -0.007 0.000 0.206 88 N C -0.418 175.069 175.510 -0.038 0.000 1.151 88 N CA 0.072 53.063 53.050 -0.098 0.000 0.878 88 N CB 1.343 39.767 38.487 -0.105 0.000 1.014 88 N HN 0.154 nan 8.380 nan 0.000 0.512 89 K N 0.849 121.326 120.400 0.127 0.000 2.561 89 K HA 0.420 4.736 4.320 -0.007 0.000 0.254 89 K C -1.859 174.878 176.600 0.227 0.000 0.942 89 K CA -0.376 56.011 56.287 0.165 0.000 0.818 89 K CB 1.562 34.113 32.500 0.084 0.000 1.306 89 K HN -0.158 nan 8.250 nan 0.000 0.435 90 I N 3.682 124.401 120.570 0.249 0.000 2.468 90 I HA 0.327 4.492 4.170 -0.007 0.000 0.285 90 I C -0.831 175.435 176.117 0.249 0.000 1.039 90 I CA -0.742 60.694 61.300 0.228 0.000 1.074 90 I CB 2.008 40.114 38.000 0.177 0.000 1.228 90 I HN 0.427 nan 8.210 nan 0.000 0.436 91 K N 7.416 127.953 120.400 0.229 0.000 2.244 91 K HA 0.730 5.046 4.320 -0.007 0.000 0.260 91 K C -1.526 175.245 176.600 0.285 0.000 0.951 91 K CA -0.472 55.915 56.287 0.166 0.000 0.826 91 K CB 1.468 34.009 32.500 0.069 0.000 1.108 91 K HN 0.487 nan 8.250 nan 0.000 0.433 92 F N 1.721 121.702 119.950 0.052 0.000 2.631 92 F HA 0.451 4.974 4.527 -0.006 0.000 0.308 92 F C -1.843 174.017 175.800 0.100 0.000 1.097 92 F CA -1.377 56.684 58.000 0.101 0.000 0.952 92 F CB 0.868 39.924 39.000 0.093 0.000 1.307 92 F HN 0.283 nan 8.300 nan 0.000 0.450 93 L N 3.803 125.181 121.223 0.258 0.000 2.264 93 L HA 0.485 4.821 4.340 -0.007 0.000 0.287 93 L C -0.511 176.523 176.870 0.273 0.000 1.039 93 L CA -0.389 54.545 54.840 0.157 0.000 0.829 93 L CB 0.727 42.858 42.059 0.120 0.000 1.211 93 L HN 0.417 nan 8.230 nan 0.000 0.427 94 A N 5.424 128.366 122.820 0.204 0.000 2.354 94 A HA 0.387 4.702 4.320 -0.007 0.000 0.269 94 A C 0.285 178.011 177.584 0.237 0.000 1.109 94 A CA -0.350 51.788 52.037 0.168 0.000 0.800 94 A CB 0.288 19.204 19.000 -0.140 0.000 1.045 94 A HN 0.586 nan 8.150 nan 0.000 0.489 95 K N 3.213 123.840 120.400 0.379 0.000 3.167 95 K HA 0.136 4.452 4.320 -0.007 0.000 0.208 95 K C 1.114 177.921 176.600 0.345 0.000 1.159 95 K CA -0.297 56.171 56.287 0.301 0.000 1.018 95 K CB 0.649 33.285 32.500 0.227 0.000 0.927 95 K HN 0.583 nan 8.250 nan 0.000 0.476 96 G N 0.160 109.226 108.800 0.443 0.000 2.557 96 G HA2 0.037 3.992 3.960 -0.007 0.000 0.292 96 G HA3 0.037 3.992 3.960 -0.007 0.000 0.292 96 G C 0.458 175.452 174.900 0.156 0.000 1.237 96 G CA -0.600 44.710 45.100 0.351 0.000 0.978 96 G HN 0.009 nan 8.290 nan 0.000 0.498 97 R N -0.948 119.587 120.500 0.058 0.000 2.200 97 R HA 0.157 4.493 4.340 -0.007 0.000 0.208 97 R C 2.108 178.388 176.300 -0.033 0.000 1.033 97 R CA 1.416 57.511 56.100 -0.009 0.000 1.000 97 R CB -0.290 29.969 30.300 -0.068 0.000 0.906 97 R HN 0.666 nan 8.270 nan 0.000 0.462 98 K N -1.040 119.333 120.400 -0.044 0.000 2.353 98 K HA 0.370 4.686 4.320 -0.007 0.000 0.206 98 K C 0.683 177.351 176.600 0.113 0.000 1.191 98 K CA 0.050 56.297 56.287 -0.067 0.000 0.897 98 K CB 0.335 32.592 32.500 -0.404 0.000 1.283 98 K HN 0.110 nan 8.250 nan 0.000 0.477 99 M N 3.703 123.423 119.600 0.200 0.000 2.194 99 M HA 0.015 4.491 4.480 -0.007 0.000 0.347 99 M C -0.692 175.743 176.300 0.225 0.000 1.439 99 M CA -0.321 55.108 55.300 0.215 0.000 1.131 99 M CB 0.221 32.882 32.600 0.103 0.000 1.733 99 M HN -0.147 nan 8.290 nan 0.000 0.467 100 N N 2.199 121.066 118.700 0.279 0.000 3.185 100 N HA 0.221 4.956 4.740 -0.007 0.000 0.238 100 N C -1.010 174.601 175.510 0.169 0.000 1.451 100 N CA -0.552 52.624 53.050 0.210 0.000 0.888 100 N CB 0.885 39.460 38.487 0.146 0.000 1.413 100 N HN 0.266 nan 8.380 nan 0.000 0.511 101 G N -0.298 108.557 108.800 0.091 0.000 2.698 101 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.233 101 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.233 101 G C -1.243 173.638 174.900 -0.031 0.000 1.352 101 G CA -0.319 44.782 45.100 0.003 0.000 0.879 101 G HN 0.899 nan 8.290 nan 0.000 0.567 102 E N -0.613 119.494 120.200 -0.155 0.000 2.331 102 E HA 0.574 4.919 4.350 -0.007 0.000 0.272 102 E C -0.845 175.470 176.600 -0.474 0.000 1.036 102 E CA -0.007 56.258 56.400 -0.224 0.000 0.864 102 E CB 1.033 30.632 29.700 -0.168 0.000 1.035 102 E HN 0.417 nan 8.360 nan 0.000 0.408 103 Y N 0.676 120.605 120.300 -0.618 0.000 2.576 103 Y HA 0.541 5.088 4.550 -0.005 0.000 0.346 103 Y C -0.500 175.019 175.900 -0.635 0.000 1.018 103 Y CA -1.000 56.684 58.100 -0.694 0.000 1.050 103 Y CB 2.014 39.846 38.460 -1.047 0.000 1.280 103 Y HN 0.328 nan 8.280 nan 0.000 0.474 104 V N 3.576 123.373 119.914 -0.194 0.000 2.686 104 V HA 0.460 4.576 4.120 -0.007 0.000 0.306 104 V C -1.858 174.242 176.094 0.011 0.000 1.065 104 V CA -0.791 61.468 62.300 -0.069 0.000 0.894 104 V CB 1.447 33.244 31.823 -0.044 0.000 1.004 104 V HN 0.566 nan 8.190 nan 0.000 0.424 105 L N 7.769 129.034 121.223 0.071 0.000 2.264 105 L HA 0.525 4.861 4.340 -0.007 0.000 0.289 105 L C -0.306 176.734 176.870 0.283 0.000 1.044 105 L CA -0.466 54.423 54.840 0.082 0.000 0.807 105 L CB 1.363 43.286 42.059 -0.226 0.000 1.192 105 L HN 0.468 nan 8.230 nan 0.000 0.425 106 I N 0.359 121.089 120.570 0.266 0.000 2.693 106 I HA 0.594 4.759 4.170 -0.007 0.000 0.303 106 I C -0.841 175.212 176.117 -0.106 0.000 1.025 106 I CA -0.875 60.487 61.300 0.104 0.000 1.086 106 I CB 2.069 40.073 38.000 0.007 0.000 1.268 106 I HN 0.512 nan 8.210 nan 0.000 0.440 107 K N 4.979 125.044 120.400 -0.558 0.000 2.323 107 K HA 0.579 4.895 4.320 -0.007 0.000 0.259 107 K C -0.962 175.360 176.600 -0.463 0.000 0.947 107 K CA -0.438 55.254 56.287 -0.992 0.000 0.819 107 K CB 1.663 33.186 32.500 -1.628 0.000 1.109 107 K HN 1.035 nan 8.250 nan 0.000 0.429 108 T N -0.557 113.798 114.554 -0.332 0.000 2.724 108 T HA 0.351 4.696 4.350 -0.007 0.000 0.274 108 T C 0.332 174.944 174.700 -0.146 0.000 0.984 108 T CA -1.056 60.935 62.100 -0.182 0.000 1.024 108 T CB 1.475 70.280 68.868 -0.106 0.000 1.320 108 T HN 0.176 nan 8.240 nan 0.000 0.555 109 K N 0.365 120.713 120.400 -0.087 0.000 2.442 109 K HA -0.005 4.311 4.320 -0.007 0.000 0.198 109 K C 1.635 178.213 176.600 -0.037 0.000 1.042 109 K CA 1.064 57.317 56.287 -0.058 0.000 0.958 109 K CB -0.082 32.396 32.500 -0.038 0.000 0.766 109 K HN 0.461 nan 8.250 nan 0.000 0.474 110 V N -3.787 116.107 119.914 -0.034 0.000 3.621 110 V HA 0.368 4.484 4.120 -0.007 0.000 0.285 110 V C 0.729 176.836 176.094 0.021 0.000 1.346 110 V CA 0.355 62.654 62.300 -0.002 0.000 1.104 110 V CB -0.078 31.748 31.823 0.006 0.000 0.913 110 V HN 0.353 nan 8.190 nan 0.000 0.432 111 G N -0.392 108.402 108.800 -0.010 0.000 2.250 111 G HA2 -0.054 3.902 3.960 -0.007 0.000 0.196 111 G HA3 -0.054 3.902 3.960 -0.007 0.000 0.196 111 G C -1.368 173.538 174.900 0.009 0.000 1.308 111 G CA -0.387 44.751 45.100 0.064 0.000 1.207 111 G HN 0.427 nan 8.290 nan 0.000 0.505 112 W N -0.139 121.233 121.300 0.120 0.000 2.719 112 W HA 0.847 5.504 4.660 -0.006 0.000 0.352 112 W C 0.137 176.690 176.519 0.056 0.000 1.085 112 W CA -0.803 56.610 57.345 0.113 0.000 1.187 112 W CB 1.707 31.294 29.460 0.213 0.000 1.417 112 W HN 0.448 nan 8.180 nan 0.000 0.557 113 L N 2.392 123.786 121.223 0.285 0.000 2.371 113 L HA 0.599 4.934 4.340 -0.007 0.000 0.262 113 L C -1.316 175.615 176.870 0.102 0.000 1.006 113 L CA -1.373 53.555 54.840 0.148 0.000 0.818 113 L CB 1.973 44.081 42.059 0.082 0.000 1.354 113 L HN 0.170 nan 8.230 nan 0.000 0.415 114 L N 2.653 123.902 121.223 0.043 0.000 2.325 114 L HA 0.614 4.950 4.340 -0.007 0.000 0.281 114 L C -0.889 176.001 176.870 0.033 0.000 1.004 114 L CA 0.043 54.890 54.840 0.012 0.000 0.823 114 L CB 1.436 43.479 42.059 -0.027 0.000 1.236 114 L HN 0.524 nan 8.230 nan 0.000 0.415 115 M N 4.044 123.657 119.600 0.021 0.000 2.528 115 M HA 0.453 4.929 4.480 -0.007 0.000 0.321 115 M C -0.472 175.754 176.300 -0.122 0.000 1.153 115 M CA -0.745 54.535 55.300 -0.034 0.000 0.951 115 M CB 2.321 34.883 32.600 -0.063 0.000 1.705 115 M HN 0.522 nan 8.290 nan 0.000 0.451 116 K N 1.102 121.348 120.400 -0.257 0.000 2.098 116 K HA 0.686 5.002 4.320 -0.007 0.000 0.257 116 K C -0.463 175.881 176.600 -0.427 0.000 0.999 116 K CA -0.323 55.566 56.287 -0.663 0.000 0.924 116 K CB 1.330 33.493 32.500 -0.562 0.000 1.028 116 K HN 0.787 nan 8.250 nan 0.000 0.466 117 A N 0.000 122.548 122.820 -0.453 0.000 2.254 117 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 117 A CA 0.000 51.876 52.037 -0.268 0.000 0.836 117 A CB 0.000 18.862 19.000 -0.230 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486