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 1m5q_1_T DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.799 175.800 -0.001 0.000 0.967 12 F CA 0.000 58.000 58.000 0.000 0.000 1.383 12 F CB 0.000 39.006 39.000 0.009 0.000 1.145 13 V N 0.865 120.834 119.914 0.091 0.000 2.343 13 V HA -0.252 3.900 4.120 0.054 0.000 0.247 13 V C 2.663 178.807 176.094 0.085 0.000 1.051 13 V CA 2.611 64.957 62.300 0.077 0.000 1.036 13 V CB -0.765 31.055 31.823 -0.006 0.000 0.654 13 V HN 0.644 nan 8.190 nan 0.000 0.451 14 A N -0.147 122.714 122.820 0.067 0.000 1.902 14 A HA -0.208 4.144 4.320 0.054 0.000 0.217 14 A C 2.117 179.739 177.584 0.063 0.000 1.181 14 A CA 1.878 53.944 52.037 0.048 0.000 0.623 14 A CB -0.430 18.586 19.000 0.026 0.000 0.818 14 A HN 0.540 nan 8.150 nan 0.000 0.443 15 E N 0.077 120.337 120.200 0.100 0.000 2.107 15 E HA -0.023 4.359 4.350 0.054 0.000 0.191 15 E C 1.870 178.507 176.600 0.061 0.000 0.982 15 E CA 0.668 57.113 56.400 0.075 0.000 0.809 15 E CB -0.315 29.430 29.700 0.077 0.000 0.756 15 E HN 0.609 nan 8.360 nan 0.000 0.459 16 L N 0.498 121.780 121.223 0.099 0.000 2.141 16 L HA -0.135 4.237 4.340 0.054 0.000 0.209 16 L C 1.702 178.606 176.870 0.056 0.000 1.094 16 L CA 0.866 55.751 54.840 0.075 0.000 0.763 16 L CB -0.287 41.849 42.059 0.129 0.000 0.908 16 L HN 0.160 nan 8.230 nan 0.000 0.437 17 N N 0.089 118.822 118.700 0.056 0.000 2.223 17 N HA -0.213 4.559 4.740 0.054 0.000 0.185 17 N C 1.644 177.175 175.510 0.034 0.000 1.016 17 N CA 0.917 53.990 53.050 0.038 0.000 0.863 17 N CB -0.163 38.343 38.487 0.031 0.000 0.983 17 N HN 0.270 nan 8.380 nan 0.000 0.429 18 N N 0.402 119.123 118.700 0.036 0.000 2.453 18 N HA -0.084 4.688 4.740 0.054 0.000 0.183 18 N C 0.581 176.112 175.510 0.036 0.000 1.041 18 N CA 0.584 53.657 53.050 0.038 0.000 0.900 18 N CB 0.119 38.630 38.487 0.041 0.000 0.961 18 N HN 0.297 nan 8.380 nan 0.000 0.443 19 L N 1.050 122.291 121.223 0.030 0.000 2.667 19 L HA 0.212 4.584 4.340 0.054 0.000 0.232 19 L C 0.021 176.908 176.870 0.029 0.000 1.138 19 L CA -0.394 54.461 54.840 0.026 0.000 0.921 19 L CB 0.128 42.196 42.059 0.016 0.000 1.180 19 L HN 0.062 nan 8.230 nan 0.000 0.487 20 L N 0.919 122.159 121.223 0.028 0.000 2.485 20 L HA 0.122 4.494 4.340 0.054 0.000 0.275 20 L C 1.482 178.372 176.870 0.034 0.000 1.207 20 L CA 1.546 56.401 54.840 0.025 0.000 0.855 20 L CB -0.120 41.943 42.059 0.006 0.000 1.114 20 L HN 0.444 nan 8.230 nan 0.000 0.485 21 G N 2.751 111.579 108.800 0.047 0.000 2.225 21 G HA2 -0.225 3.767 3.960 0.054 0.000 0.254 21 G HA3 -0.225 3.767 3.960 0.054 0.000 0.254 21 G C 0.614 175.540 174.900 0.043 0.000 0.988 21 G CA -0.142 44.989 45.100 0.052 0.000 0.625 21 G HN 0.497 nan 8.290 nan 0.000 0.527 22 R N 0.563 121.085 120.500 0.037 0.000 2.758 22 R HA 0.544 4.916 4.340 0.054 0.000 0.265 22 R C -0.159 176.159 176.300 0.029 0.000 1.016 22 R CA -0.798 55.320 56.100 0.029 0.000 1.040 22 R CB 0.749 31.062 30.300 0.023 0.000 1.152 22 R HN 0.308 nan 8.270 nan 0.000 0.503 23 E N 1.610 121.824 120.200 0.023 0.000 2.313 23 E HA 0.277 4.659 4.350 0.054 0.000 0.276 23 E C -0.057 176.555 176.600 0.020 0.000 1.031 23 E CA -0.211 56.203 56.400 0.023 0.000 0.857 23 E CB 1.444 31.155 29.700 0.018 0.000 1.040 23 E HN 0.388 nan 8.360 nan 0.000 0.408 24 V N -0.149 119.779 119.914 0.024 0.000 3.181 24 V HA 0.502 4.654 4.120 0.054 0.000 0.308 24 V C -0.920 175.191 176.094 0.028 0.000 1.214 24 V CA -1.095 61.218 62.300 0.020 0.000 1.053 24 V CB 2.075 33.909 31.823 0.018 0.000 1.069 24 V HN 0.655 nan 8.190 nan 0.000 0.441 25 Q N 0.642 120.456 119.800 0.024 0.000 2.353 25 Q HA 0.779 5.151 4.340 0.054 0.000 0.268 25 Q C -2.044 173.961 176.000 0.008 0.000 1.045 25 Q CA -0.699 55.119 55.803 0.025 0.000 0.811 25 Q CB 2.426 31.176 28.738 0.021 0.000 1.305 25 Q HN 0.824 nan 8.270 nan 0.000 0.447 26 V N 4.009 123.934 119.914 0.017 0.000 2.444 26 V HA 0.359 4.512 4.120 0.054 0.000 0.294 26 V C -0.488 175.579 176.094 -0.044 0.000 1.022 26 V CA -0.797 61.495 62.300 -0.015 0.000 0.850 26 V CB 1.703 33.550 31.823 0.040 0.000 0.992 26 V HN 0.635 nan 8.190 nan 0.000 0.426 27 V N 6.694 126.477 119.914 -0.217 0.000 2.364 27 V HA 0.421 4.573 4.120 0.054 0.000 0.272 27 V C 0.091 176.126 176.094 -0.099 0.000 1.036 27 V CA -0.286 61.876 62.300 -0.230 0.000 0.880 27 V CB 1.150 32.633 31.823 -0.566 0.000 0.991 27 V HN 0.618 nan 8.190 nan 0.000 0.460 28 L N 3.848 125.081 121.223 0.016 0.000 2.344 28 L HA 0.415 4.788 4.340 0.054 0.000 0.272 28 L C 1.507 178.435 176.870 0.095 0.000 1.035 28 L CA -0.415 54.475 54.840 0.083 0.000 0.807 28 L CB 1.739 43.870 42.059 0.121 0.000 1.237 28 L HN 0.733 nan 8.230 nan 0.000 0.442 29 S N -0.396 115.395 115.700 0.151 0.000 2.555 29 S HA -0.119 4.383 4.470 0.054 0.000 0.230 29 S C 1.044 175.724 174.600 0.134 0.000 0.978 29 S CA 0.741 59.027 58.200 0.144 0.000 0.934 29 S CB -0.538 62.754 63.200 0.154 0.000 0.766 29 S HN 0.853 nan 8.310 nan 0.000 0.533 30 N N 0.805 119.575 118.700 0.116 0.000 2.270 30 N HA 0.252 5.024 4.740 0.054 0.000 0.198 30 N C 1.227 176.765 175.510 0.047 0.000 1.117 30 N CA 0.589 53.678 53.050 0.066 0.000 0.845 30 N CB -0.202 38.293 38.487 0.013 0.000 0.980 30 N HN 0.540 nan 8.380 nan 0.000 0.486 31 G N -0.184 108.648 108.800 0.052 0.000 2.258 31 G HA2 -0.280 3.713 3.960 0.054 0.000 0.233 31 G HA3 -0.280 3.713 3.960 0.054 0.000 0.233 31 G C -0.217 174.695 174.900 0.019 0.000 1.006 31 G CA 0.030 45.151 45.100 0.034 0.000 0.620 31 G HN 0.471 nan 8.290 nan 0.000 0.511 32 E N -0.081 120.138 120.200 0.032 0.000 2.404 32 E HA 0.452 4.835 4.350 0.054 0.000 0.261 32 E C -0.294 176.302 176.600 -0.005 0.000 1.074 32 E CA 0.201 56.603 56.400 0.002 0.000 0.917 32 E CB 1.665 31.430 29.700 0.109 0.000 0.965 32 E HN 0.200 nan 8.360 nan 0.000 0.433 33 V N 3.103 122.942 119.914 -0.126 0.000 2.482 33 V HA 0.236 4.389 4.120 0.054 0.000 0.295 33 V C -1.319 174.640 176.094 -0.225 0.000 1.026 33 V CA -0.755 61.490 62.300 -0.091 0.000 0.856 33 V CB 0.586 32.363 31.823 -0.077 0.000 1.001 33 V HN 0.545 nan 8.190 nan 0.000 0.424 34 Y N 2.979 123.272 120.300 -0.012 0.000 2.377 34 Y HA 0.622 5.202 4.550 0.049 0.000 0.339 34 Y C 0.257 176.158 175.900 0.002 0.000 1.011 34 Y CA -0.500 57.603 58.100 0.005 0.000 1.093 34 Y CB 2.066 40.522 38.460 -0.007 0.000 1.201 34 Y HN 0.463 nan 8.280 nan 0.000 0.455 35 K N 1.608 122.085 120.400 0.128 0.000 2.259 35 K HA 0.825 5.177 4.320 0.054 0.000 0.252 35 K C -0.552 176.104 176.600 0.094 0.000 0.936 35 K CA -0.546 55.789 56.287 0.080 0.000 0.810 35 K CB 1.749 34.270 32.500 0.034 0.000 1.143 35 K HN 0.917 nan 8.250 nan 0.000 0.427 36 G N 0.569 109.408 108.800 0.065 0.000 2.320 36 G HA2 0.173 4.165 3.960 0.054 0.000 0.296 36 G HA3 0.173 4.165 3.960 0.054 0.000 0.296 36 G C -1.707 173.216 174.900 0.039 0.000 1.306 36 G CA -0.824 44.308 45.100 0.052 0.000 0.836 36 G HN 0.387 nan 8.290 nan 0.000 0.517 37 V N 1.359 121.293 119.914 0.032 0.000 2.488 37 V HA 0.286 4.438 4.120 0.054 0.000 0.277 37 V C 1.039 177.169 176.094 0.060 0.000 1.046 37 V CA -0.491 61.834 62.300 0.042 0.000 0.986 37 V CB 1.329 33.178 31.823 0.044 0.000 0.989 37 V HN 0.633 nan 8.190 nan 0.000 0.475 38 L N 4.873 126.132 121.223 0.059 0.000 2.530 38 L HA 0.098 4.471 4.340 0.054 0.000 0.273 38 L C 1.102 178.032 176.870 0.101 0.000 1.141 38 L CA 0.089 54.968 54.840 0.064 0.000 0.905 38 L CB 0.253 42.340 42.059 0.045 0.000 1.202 38 L HN 0.872 nan 8.230 nan 0.000 0.473 39 H N 4.142 123.204 119.070 -0.015 0.000 2.557 39 H HA 0.432 5.020 4.556 0.053 0.000 0.281 39 H C -0.131 175.200 175.328 0.006 0.000 0.990 39 H CA 0.787 56.827 56.048 -0.013 0.000 1.278 39 H CB 0.647 30.382 29.762 -0.046 0.000 1.451 39 H HN 0.640 nan 8.280 nan 0.000 0.516 40 A N 0.081 122.880 122.820 -0.034 0.000 2.589 40 A HA 0.602 4.954 4.320 0.054 0.000 0.296 40 A C -1.782 175.814 177.584 0.020 0.000 1.062 40 A CA -0.164 51.839 52.037 -0.058 0.000 0.686 40 A CB 1.480 20.464 19.000 -0.026 0.000 1.282 40 A HN 0.241 nan 8.150 nan 0.000 0.404 41 V N 2.615 122.542 119.914 0.021 0.000 2.711 41 V HA 0.632 4.784 4.120 0.054 0.000 0.304 41 V C -1.594 174.518 176.094 0.031 0.000 1.097 41 V CA -0.332 61.995 62.300 0.045 0.000 0.906 41 V CB 1.826 33.683 31.823 0.057 0.000 1.015 41 V HN 1.248 nan 8.190 nan 0.000 0.427 42 D N 4.304 124.722 120.400 0.030 0.000 2.588 42 D HA 0.377 5.050 4.640 0.054 0.000 0.268 42 D C 0.644 176.929 176.300 -0.025 0.000 1.176 42 D CA -0.573 53.430 54.000 0.005 0.000 1.080 42 D CB 0.520 41.326 40.800 0.011 0.000 1.186 42 D HN 0.284 nan 8.370 nan 0.000 0.619 43 N N -0.893 117.778 118.700 -0.048 0.000 2.381 43 N HA -0.102 4.671 4.740 0.054 0.000 0.182 43 N C 1.115 176.535 175.510 -0.150 0.000 1.025 43 N CA 0.790 53.791 53.050 -0.082 0.000 0.888 43 N CB -0.122 38.321 38.487 -0.074 0.000 0.965 43 N HN 0.491 nan 8.380 nan 0.000 0.438 44 Q N 0.088 119.778 119.800 -0.183 0.000 2.403 44 Q HA 0.178 4.550 4.340 0.054 0.000 0.203 44 Q C -0.216 175.562 176.000 -0.370 0.000 0.932 44 Q CA -0.155 55.417 55.803 -0.385 0.000 0.945 44 Q CB 0.573 29.026 28.738 -0.475 0.000 1.045 44 Q HN 0.066 nan 8.270 nan 0.000 0.511 45 L N 0.678 121.820 121.223 -0.135 0.000 4.140 45 L HA -0.203 4.169 4.340 0.054 0.000 0.406 45 L C -0.692 176.244 176.870 0.111 0.000 1.175 45 L CA 0.497 55.334 54.840 -0.005 0.000 0.939 45 L CB -2.506 39.541 42.059 -0.019 0.000 2.105 45 L HN 0.388 nan 8.230 nan 0.000 0.803 46 N N 0.826 119.600 118.700 0.123 0.000 2.508 46 N HA 0.490 5.262 4.740 0.054 0.000 0.264 46 N C 0.280 175.871 175.510 0.134 0.000 1.216 46 N CA -0.097 53.069 53.050 0.193 0.000 0.943 46 N CB 1.515 40.117 38.487 0.191 0.000 1.113 46 N HN 0.110 nan 8.380 nan 0.000 0.447 47 I N 1.645 122.290 120.570 0.125 0.000 2.582 47 I HA 0.296 4.498 4.170 0.054 0.000 0.292 47 I C -0.454 175.693 176.117 0.050 0.000 1.066 47 I CA -0.697 60.654 61.300 0.085 0.000 1.053 47 I CB 1.870 39.916 38.000 0.077 0.000 1.241 47 I HN 0.035 nan 8.210 nan 0.000 0.421 48 V N 6.632 126.566 119.914 0.033 0.000 2.448 48 V HA 0.506 4.659 4.120 0.054 0.000 0.295 48 V C 0.046 176.112 176.094 -0.046 0.000 1.025 48 V CA -0.587 61.674 62.300 -0.066 0.000 0.859 48 V CB 2.207 34.039 31.823 0.014 0.000 0.988 48 V HN 0.434 nan 8.190 nan 0.000 0.431 49 L N 3.864 124.995 121.223 -0.153 0.000 2.331 49 L HA 0.883 5.255 4.340 0.054 0.000 0.275 49 L C 0.261 177.033 176.870 -0.164 0.000 1.022 49 L CA -0.565 54.222 54.840 -0.088 0.000 0.812 49 L CB 1.890 43.912 42.059 -0.061 0.000 1.257 49 L HN 0.725 nan 8.230 nan 0.000 0.435 50 A N 1.745 124.500 122.820 -0.108 0.000 2.337 50 A HA 0.511 4.863 4.320 0.054 0.000 0.329 50 A C -0.143 177.403 177.584 -0.063 0.000 1.146 50 A CA -0.598 51.336 52.037 -0.172 0.000 0.800 50 A CB 0.654 19.516 19.000 -0.229 0.000 1.220 50 A HN 0.854 nan 8.150 nan 0.000 0.472 51 N N -0.614 118.059 118.700 -0.044 0.000 2.669 51 N HA -0.181 4.591 4.740 0.054 0.000 0.266 51 N C 0.012 175.546 175.510 0.041 0.000 1.024 51 N CA 1.153 54.204 53.050 0.002 0.000 0.766 51 N CB -1.099 37.382 38.487 -0.010 0.000 0.898 51 N HN 1.151 nan 8.380 nan 0.000 0.548 52 A N 0.168 123.047 122.820 0.098 0.000 2.281 52 A HA 0.848 5.200 4.320 0.054 0.000 0.329 52 A C 0.499 178.238 177.584 0.258 0.000 1.122 52 A CA 0.113 52.252 52.037 0.171 0.000 0.850 52 A CB 1.379 20.489 19.000 0.183 0.000 1.207 52 A HN 0.667 nan 8.150 nan 0.000 0.495 53 S N 0.126 115.981 115.700 0.257 0.000 2.556 53 S HA 0.656 5.158 4.470 0.054 0.000 0.271 53 S C -0.834 173.793 174.600 0.045 0.000 1.135 53 S CA -0.788 57.526 58.200 0.191 0.000 0.858 53 S CB 1.304 64.532 63.200 0.047 0.000 1.114 53 S HN 1.118 nan 8.310 nan 0.000 0.468 54 N N 0.870 119.503 118.700 -0.111 0.000 2.671 54 N HA 0.529 5.301 4.740 0.054 0.000 0.303 54 N C 0.490 175.867 175.510 -0.222 0.000 1.277 54 N CA -0.942 51.818 53.050 -0.483 0.000 0.933 54 N CB 0.119 38.136 38.487 -0.784 0.000 1.190 54 N HN 0.416 nan 8.380 nan 0.000 0.600 55 K N -0.251 120.018 120.400 -0.219 0.000 2.063 55 K HA 0.064 4.417 4.320 0.054 0.000 0.208 55 K C 1.547 178.102 176.600 -0.076 0.000 1.048 55 K CA 1.725 57.942 56.287 -0.117 0.000 0.928 55 K CB -1.006 31.434 32.500 -0.099 0.000 0.713 55 K HN 0.701 nan 8.250 nan 0.000 0.442 56 A N -0.790 121.989 122.820 -0.069 0.000 2.239 56 A HA 0.203 4.556 4.320 0.054 0.000 0.209 56 A C 1.394 178.956 177.584 -0.037 0.000 1.171 56 A CA 1.235 53.249 52.037 -0.038 0.000 0.768 56 A CB -0.617 18.372 19.000 -0.018 0.000 0.790 56 A HN 0.407 nan 8.150 nan 0.000 0.478 57 G N -0.815 107.956 108.800 -0.047 0.000 2.176 57 G HA2 -0.235 3.757 3.960 0.054 0.000 0.253 57 G HA3 -0.235 3.757 3.960 0.054 0.000 0.253 57 G C -0.134 174.725 174.900 -0.067 0.000 0.979 57 G CA 0.205 45.275 45.100 -0.049 0.000 0.641 57 G HN 0.678 nan 8.290 nan 0.000 0.530 58 E N 0.635 120.801 120.200 -0.055 0.000 2.373 58 E HA 0.480 4.862 4.350 0.054 0.000 0.267 58 E C 0.120 176.550 176.600 -0.283 0.000 1.032 58 E CA 0.191 56.488 56.400 -0.172 0.000 0.889 58 E CB 0.770 30.428 29.700 -0.071 0.000 0.984 58 E HN 0.337 nan 8.360 nan 0.000 0.425 59 K N 2.051 122.121 120.400 -0.551 0.000 2.259 59 K HA 0.521 4.874 4.320 0.054 0.000 0.252 59 K C -1.104 175.034 176.600 -0.771 0.000 0.936 59 K CA -0.596 55.443 56.287 -0.413 0.000 0.810 59 K CB 1.216 33.593 32.500 -0.205 0.000 1.143 59 K HN 0.305 nan 8.250 nan 0.000 0.427 60 F N 0.536 120.505 119.950 0.032 0.000 2.588 60 F HA 0.250 4.812 4.527 0.058 0.000 0.310 60 F C 1.341 177.122 175.800 -0.031 0.000 1.082 60 F CA -0.949 57.055 58.000 0.006 0.000 0.929 60 F CB 1.473 40.477 39.000 0.006 0.000 1.254 60 F HN 0.565 nan 8.300 nan 0.000 0.455 61 N N 0.892 119.672 118.700 0.133 0.000 2.216 61 N HA -0.038 4.734 4.740 0.054 0.000 0.183 61 N C -0.120 175.361 175.510 -0.048 0.000 1.017 61 N CA 1.013 54.080 53.050 0.028 0.000 0.861 61 N CB 0.293 38.792 38.487 0.020 0.000 0.986 61 N HN 0.385 nan 8.380 nan 0.000 0.428 62 R N 0.649 121.117 120.500 -0.053 0.000 2.564 62 R HA 0.388 4.761 4.340 0.054 0.000 0.284 62 R C -1.436 174.630 176.300 -0.389 0.000 1.031 62 R CA -0.608 55.305 56.100 -0.312 0.000 0.904 62 R CB 2.157 32.198 30.300 -0.432 0.000 1.199 62 R HN -0.165 nan 8.270 nan 0.000 0.443 63 V N 4.358 123.961 119.914 -0.518 0.000 2.407 63 V HA 0.474 4.626 4.120 0.054 0.000 0.291 63 V C -0.723 175.034 176.094 -0.562 0.000 1.018 63 V CA -0.726 61.273 62.300 -0.502 0.000 0.842 63 V CB 1.373 32.897 31.823 -0.498 0.000 0.996 63 V HN 0.495 nan 8.190 nan 0.000 0.426 64 F N 5.566 125.421 119.950 -0.157 0.000 2.371 64 F HA 0.589 5.146 4.527 0.050 0.000 0.363 64 F C 0.458 176.194 175.800 -0.107 0.000 1.122 64 F CA -0.246 57.702 58.000 -0.087 0.000 1.129 64 F CB 0.577 39.543 39.000 -0.056 0.000 1.173 64 F HN 0.261 nan 8.300 nan 0.000 0.489 68 R N 0.198 120.317 120.500 -0.635 0.000 2.159 68 R HA -0.050 4.323 4.340 0.054 0.000 0.237 68 R C 0.517 176.512 176.300 -0.509 0.000 1.131 68 R CA 2.252 57.993 56.100 -0.599 0.000 0.982 68 R CB -0.297 29.553 30.300 -0.751 0.000 0.868 68 R HN 0.551 nan 8.270 nan 0.000 0.453 69 Y N -0.598 119.648 120.300 -0.090 0.000 2.457 69 Y HA 0.230 4.775 4.550 -0.008 0.000 0.263 69 Y C 0.297 176.202 175.900 0.008 0.000 1.164 69 Y CA -0.272 57.808 58.100 -0.033 0.000 1.274 69 Y CB 0.543 38.979 38.460 -0.040 0.000 1.097 69 Y HN -0.109 nan 8.280 nan 0.000 0.523 70 I N 0.390 121.029 120.570 0.114 0.000 2.337 70 I HA 0.027 4.229 4.170 0.054 0.000 0.291 70 I C 0.698 176.876 176.117 0.102 0.000 1.046 70 I CA -0.123 61.245 61.300 0.112 0.000 1.324 70 I CB 1.226 39.312 38.000 0.142 0.000 1.409 70 I HN -0.019 nan 8.210 nan 0.000 0.494 71 V N 5.773 125.731 119.914 0.073 0.000 2.374 71 V HA -0.020 4.132 4.120 0.054 0.000 0.241 71 V C 0.511 176.727 176.094 0.204 0.000 1.034 71 V CA 1.099 63.473 62.300 0.123 0.000 1.037 71 V CB -0.532 31.370 31.823 0.132 0.000 0.682 71 V HN 0.862 nan 8.190 nan 0.000 0.463 72 H N -2.139 116.986 119.070 0.092 0.000 2.967 72 H HA 0.572 5.160 4.556 0.052 0.000 0.318 72 H C -1.732 173.621 175.328 0.042 0.000 1.375 72 H CA -1.100 54.990 56.048 0.070 0.000 1.132 72 H CB 1.596 31.379 29.762 0.035 0.000 1.848 72 H HN 0.139 nan 8.280 nan 0.000 0.524 73 I N 1.735 122.354 120.570 0.082 0.000 2.545 73 I HA 0.249 4.452 4.170 0.054 0.000 0.292 73 I C -1.105 175.039 176.117 0.045 0.000 1.040 73 I CA -0.609 60.697 61.300 0.009 0.000 1.068 73 I CB 2.097 40.089 38.000 -0.014 0.000 1.251 73 I HN 0.447 nan 8.210 nan 0.000 0.424 74 D N 4.029 124.459 120.400 0.050 0.000 2.619 74 D HA 0.421 5.093 4.640 0.054 0.000 0.241 74 D C -0.991 175.313 176.300 0.006 0.000 1.087 74 D CA -0.434 53.592 54.000 0.044 0.000 0.851 74 D CB 2.429 43.286 40.800 0.095 0.000 1.474 74 D HN 0.296 nan 8.370 nan 0.000 0.478 75 S N -0.450 115.242 115.700 -0.013 0.000 2.532 75 S HA 0.447 4.950 4.470 0.054 0.000 0.299 75 S C 0.648 175.238 174.600 -0.017 0.000 1.105 75 S CA -0.531 57.659 58.200 -0.016 0.000 1.018 75 S CB 1.165 64.348 63.200 -0.028 0.000 1.021 75 S HN 0.461 nan 8.310 nan 0.000 0.483 76 T N 0.967 115.514 114.554 -0.012 0.000 3.014 76 T HA 0.321 4.703 4.350 0.054 0.000 0.250 76 T C 0.601 175.290 174.700 -0.019 0.000 1.060 76 T CA -0.102 61.989 62.100 -0.015 0.000 1.040 76 T CB -0.121 68.742 68.868 -0.009 0.000 0.971 76 T HN 0.633 nan 8.240 nan 0.000 0.497 77 E N 1.969 122.159 120.200 -0.016 0.000 3.136 77 E HA 0.435 4.817 4.350 0.054 0.000 0.271 77 E C -0.525 176.058 176.600 -0.028 0.000 1.454 77 E CA -0.456 55.934 56.400 -0.017 0.000 1.194 77 E CB 0.294 29.990 29.700 -0.008 0.000 1.175 77 E HN 0.334 nan 8.360 nan 0.000 0.726 78 R N 0.349 120.831 120.500 -0.029 0.000 3.190 78 R HA 0.279 4.651 4.340 0.054 0.000 0.244 78 R C -0.914 175.365 176.300 -0.035 0.000 1.788 78 R CA -0.312 55.760 56.100 -0.047 0.000 1.160 78 R CB -0.012 30.247 30.300 -0.069 0.000 1.494 78 R HN 0.220 nan 8.270 nan 0.000 0.499 79 R N 2.329 122.819 120.500 -0.016 0.000 2.459 79 R HA 0.450 4.823 4.340 0.054 0.000 0.281 79 R C -0.418 175.895 176.300 0.022 0.000 1.050 79 R CA -0.582 55.525 56.100 0.012 0.000 1.055 79 R CB 0.826 31.142 30.300 0.027 0.000 1.045 79 R HN 0.632 nan 8.270 nan 0.000 0.495 80 I N 3.982 124.590 120.570 0.064 0.000 2.322 80 I HA 0.029 4.231 4.170 0.054 0.000 0.292 80 I C 0.371 176.621 176.117 0.222 0.000 1.060 80 I CA 0.065 61.449 61.300 0.141 0.000 1.309 80 I CB 0.794 38.907 38.000 0.189 0.000 1.415 80 I HN 0.622 nan 8.210 nan 0.000 0.492 84 E N 0.759 120.966 120.200 0.013 0.000 2.150 84 E HA -0.107 4.275 4.350 0.054 0.000 0.193 84 E C 1.213 177.844 176.600 0.052 0.000 0.985 84 E CA 1.272 57.736 56.400 0.107 0.000 0.814 84 E CB 0.043 29.905 29.700 0.269 0.000 0.752 84 E HN 0.206 nan 8.360 nan 0.000 0.466 85 F N 0.858 120.641 119.950 -0.279 0.000 2.146 85 F HA -0.059 4.500 4.527 0.053 0.000 0.298 85 F C 1.968 177.647 175.800 -0.201 0.000 1.096 85 F CA 1.380 59.002 58.000 -0.629 0.000 1.275 85 F CB -0.559 37.796 39.000 -1.076 0.000 1.008 85 F HN 0.052 nan 8.300 nan 0.000 0.480 86 A N 0.711 123.425 122.820 -0.176 0.000 1.892 86 A HA -0.264 4.088 4.320 0.054 0.000 0.218 86 A C 2.300 179.781 177.584 -0.171 0.000 1.188 86 A CA 2.173 54.130 52.037 -0.134 0.000 0.631 86 A CB -0.834 18.193 19.000 0.044 0.000 0.822 86 A HN 0.476 nan 8.150 nan 0.000 0.447 87 K N -0.744 119.582 120.400 -0.123 0.000 2.063 87 K HA -0.207 4.146 4.320 0.054 0.000 0.208 87 K C 2.362 178.895 176.600 -0.112 0.000 1.048 87 K CA 1.815 58.052 56.287 -0.083 0.000 0.928 87 K CB -0.228 32.248 32.500 -0.040 0.000 0.713 87 K HN 0.645 nan 8.250 nan 0.000 0.442 88 Q N -0.155 119.542 119.800 -0.171 0.000 2.119 88 Q HA -0.077 4.296 4.340 0.054 0.000 0.201 88 Q C 2.119 177.981 176.000 -0.231 0.000 0.972 88 Q CA 1.203 56.907 55.803 -0.164 0.000 0.847 88 Q CB -0.069 28.601 28.738 -0.114 0.000 0.903 88 Q HN 0.329 nan 8.270 nan 0.000 0.433 89 A N 0.972 123.546 122.820 -0.411 0.000 2.015 89 A HA -0.207 4.145 4.320 0.054 0.000 0.219 89 A C 1.893 179.477 177.584 -0.001 0.000 1.163 89 A CA 1.539 53.433 52.037 -0.239 0.000 0.646 89 A CB -0.298 18.441 19.000 -0.434 0.000 0.806 89 A HN 0.274 nan 8.150 nan 0.000 0.448 90 E N 0.557 120.725 120.200 -0.053 0.000 2.150 90 E HA -0.158 4.224 4.350 0.054 0.000 0.193 90 E C 1.751 178.340 176.600 -0.019 0.000 0.985 90 E CA 1.347 57.747 56.400 -0.001 0.000 0.814 90 E CB -0.097 29.594 29.700 -0.016 0.000 0.752 90 E HN 0.353 nan 8.360 nan 0.000 0.466 91 K N 0.155 120.520 120.400 -0.057 0.000 2.147 91 K HA -0.069 4.284 4.320 0.054 0.000 0.205 91 K C 1.823 178.352 176.600 -0.119 0.000 1.049 91 K CA 0.867 57.112 56.287 -0.070 0.000 0.936 91 K CB -0.109 32.350 32.500 -0.068 0.000 0.722 91 K HN 0.305 nan 8.250 nan 0.000 0.446 92 I N -0.914 119.543 120.570 -0.189 0.000 2.731 92 I HA -0.008 4.194 4.170 0.054 0.000 0.260 92 I C 0.572 176.346 176.117 -0.572 0.000 1.138 92 I CA 0.644 61.680 61.300 -0.440 0.000 1.461 92 I CB -0.398 37.199 38.000 -0.671 0.000 1.128 92 I HN -0.134 nan 8.210 nan 0.000 0.438 93 F N 3.714 123.642 119.950 -0.037 0.000 2.471 93 F HA 0.370 4.929 4.527 0.054 0.000 0.318 93 F C -2.118 173.667 175.800 -0.025 0.000 1.308 93 F CA -2.346 55.640 58.000 -0.023 0.000 1.162 93 F CB -0.110 38.879 39.000 -0.018 0.000 1.383 93 F HN -0.119 nan 8.300 nan 0.000 0.552 94 P HA 0.132 nan 4.420 nan 0.000 0.261 94 P C 0.632 177.968 177.300 0.060 0.000 1.173 94 P CA 1.013 64.144 63.100 0.051 0.000 0.760 94 P CB 0.918 32.627 31.700 0.016 0.000 0.783 98 K N 3.020 123.438 120.400 0.029 0.000 2.535 98 K HA 0.596 4.949 4.320 0.054 0.000 0.250 98 K C -1.970 174.679 176.600 0.082 0.000 0.948 98 K CA -0.696 55.619 56.287 0.047 0.000 0.796 98 K CB 2.194 34.699 32.500 0.008 0.000 1.216 98 K HN 0.712 nan 8.250 nan 0.000 0.432 99 Y N 5.427 125.730 120.300 0.006 0.000 2.308 99 Y HA 0.396 4.979 4.550 0.055 0.000 0.329 99 Y C -0.706 175.201 175.900 0.012 0.000 1.111 99 Y CA -0.799 57.312 58.100 0.018 0.000 1.179 99 Y CB 0.805 39.279 38.460 0.024 0.000 1.201 99 Y HN 0.392 nan 8.280 nan 0.000 0.483 100 I N 7.641 127.737 120.570 -0.789 0.000 2.428 100 I HA 0.096 4.299 4.170 0.054 0.000 0.279 100 I C 0.951 176.597 176.117 -0.786 0.000 1.040 100 I CA -0.403 60.567 61.300 -0.550 0.000 1.171 100 I CB 1.089 38.910 38.000 -0.298 0.000 1.312 100 I HN 0.879 nan 8.210 nan 0.000 0.470 101 E N 4.081 123.932 120.200 -0.581 0.000 2.204 101 E HA -0.232 4.151 4.350 0.054 0.000 0.195 101 E C 0.707 177.225 176.600 -0.137 0.000 0.990 101 E CA 1.375 57.616 56.400 -0.264 0.000 0.821 101 E CB 0.232 29.982 29.700 0.083 0.000 0.750 101 E HN 0.546 nan 8.360 nan 0.000 0.477 102 E N 0.610 120.731 120.200 -0.132 0.000 2.110 102 E HA -0.134 4.248 4.350 0.054 0.000 0.193 102 E C 1.816 178.370 176.600 -0.076 0.000 0.988 102 E CA 2.089 58.443 56.400 -0.076 0.000 0.804 102 E CB -0.015 29.645 29.700 -0.067 0.000 0.745 102 E HN 0.589 nan 8.360 nan 0.000 0.458 103 T N -3.559 110.923 114.554 -0.119 0.000 3.043 103 T HA 0.141 4.523 4.350 0.054 0.000 0.272 103 T C 0.460 175.105 174.700 -0.092 0.000 0.990 103 T CA 0.028 62.074 62.100 -0.090 0.000 0.897 103 T CB -0.261 68.555 68.868 -0.087 0.000 1.111 103 T HN 0.251 nan 8.240 nan 0.000 0.529 104 N N 0.585 119.199 118.700 -0.142 0.000 2.735 104 N HA -0.184 4.588 4.740 0.054 0.000 0.248 104 N C -0.103 175.384 175.510 -0.038 0.000 1.083 104 N CA 0.421 53.440 53.050 -0.053 0.000 0.703 104 N CB -1.093 37.438 38.487 0.074 0.000 1.005 104 N HN 0.666 nan 8.380 nan 0.000 0.550 105 V N -3.195 116.618 119.914 -0.168 0.000 3.113 105 V HA 0.870 5.023 4.120 0.054 0.000 0.316 105 V C 0.280 176.341 176.094 -0.055 0.000 1.125 105 V CA -0.720 61.533 62.300 -0.078 0.000 1.026 105 V CB 2.240 34.007 31.823 -0.092 0.000 1.080 105 V HN -0.115 nan 8.190 nan 0.000 0.444 106 V N 3.008 122.951 119.914 0.048 0.000 2.448 106 V HA 0.494 4.646 4.120 0.054 0.000 0.295 106 V C -0.179 175.936 176.094 0.034 0.000 1.025 106 V CA -0.426 61.946 62.300 0.120 0.000 0.859 106 V CB 1.383 33.396 31.823 0.318 0.000 0.988 106 V HN 0.781 nan 8.190 nan 0.000 0.431 107 L N 5.883 127.103 121.223 -0.005 0.000 2.309 107 L HA 0.621 4.993 4.340 0.054 0.000 0.282 107 L C -0.612 176.218 176.870 -0.068 0.000 1.036 107 L CA -0.435 54.378 54.840 -0.046 0.000 0.806 107 L CB 1.657 43.684 42.059 -0.054 0.000 1.220 107 L HN 0.476 nan 8.230 nan 0.000 0.429 108 I N 2.613 123.104 120.570 -0.132 0.000 2.439 108 I HA 0.474 4.676 4.170 0.054 0.000 0.283 108 I C 0.708 176.697 176.117 -0.212 0.000 1.023 108 I CA -0.262 60.887 61.300 -0.251 0.000 1.100 108 I CB 1.448 39.140 38.000 -0.514 0.000 1.238 108 I HN 0.858 nan 8.210 nan 0.000 0.445 109 G N 5.614 114.330 108.800 -0.141 0.000 2.601 109 G HA2 -0.237 3.756 3.960 0.054 0.000 0.252 109 G HA3 -0.237 3.756 3.960 0.054 0.000 0.252 109 G C 0.163 175.020 174.900 -0.071 0.000 1.294 109 G CA 0.029 45.076 45.100 -0.089 0.000 0.912 109 G HN 0.624 nan 8.290 nan 0.000 0.574 110 D N 0.449 120.816 120.400 -0.055 0.000 2.360 110 D HA 0.108 4.780 4.640 0.054 0.000 0.210 110 D C 1.701 177.971 176.300 -0.051 0.000 1.047 110 D CA 0.800 54.773 54.000 -0.046 0.000 0.854 110 D CB 0.270 41.050 40.800 -0.032 0.000 0.936 110 D HN 0.532 nan 8.370 nan 0.000 0.514 111 K N 0.078 120.442 120.400 -0.060 0.000 2.501 111 K HA 0.252 4.604 4.320 0.054 0.000 0.204 111 K C -0.292 176.266 176.600 -0.071 0.000 1.067 111 K CA -0.038 56.215 56.287 -0.057 0.000 1.060 111 K CB 2.517 34.991 32.500 -0.044 0.000 0.873 111 K HN -0.185 nan 8.250 nan 0.000 0.540 112 V N 1.846 121.704 119.914 -0.094 0.000 2.588 112 V HA 0.420 4.572 4.120 0.054 0.000 0.304 112 V C -0.821 175.209 176.094 -0.107 0.000 1.042 112 V CA -0.896 61.339 62.300 -0.109 0.000 0.877 112 V CB 2.107 33.839 31.823 -0.152 0.000 0.996 112 V HN 0.204 nan 8.190 nan 0.000 0.425 113 R N 3.475 123.913 120.500 -0.102 0.000 2.574 113 R HA 0.788 5.160 4.340 0.054 0.000 0.288 113 R C -2.251 173.970 176.300 -0.133 0.000 1.004 113 R CA -0.399 55.642 56.100 -0.099 0.000 0.895 113 R CB 2.269 32.516 30.300 -0.090 0.000 1.191 113 R HN 0.502 nan 8.270 nan 0.000 0.444 114 V N 3.664 123.500 119.914 -0.130 0.000 2.409 114 V HA 0.410 4.563 4.120 0.054 0.000 0.291 114 V C 0.100 176.046 176.094 -0.247 0.000 1.020 114 V CA -0.628 61.513 62.300 -0.266 0.000 0.848 114 V CB 1.337 32.983 31.823 -0.295 0.000 0.990 114 V HN 0.960 nan 8.190 nan 0.000 0.430 115 S N 2.473 117.986 115.700 -0.313 0.000 2.766 115 S HA 0.431 4.933 4.470 0.054 0.000 0.307 115 S C 0.839 175.309 174.600 -0.216 0.000 1.121 115 S CA -0.161 57.929 58.200 -0.182 0.000 0.980 115 S CB 1.507 64.633 63.200 -0.124 0.000 1.159 115 S HN 0.868 nan 8.310 nan 0.000 0.546 116 E N -0.647 119.545 120.200 -0.013 0.000 2.478 116 E HA -0.034 4.348 4.350 0.054 0.000 0.198 116 E C 0.890 177.581 176.600 0.151 0.000 1.046 116 E CA 0.499 57.000 56.400 0.168 0.000 0.870 116 E CB -0.364 29.452 29.700 0.193 0.000 0.818 116 E HN 0.470 nan 8.360 nan 0.000 0.527 117 I N 0.589 121.135 120.570 -0.040 0.000 3.419 117 I HA 0.253 4.456 4.170 0.054 0.000 0.286 117 I C 1.016 177.031 176.117 -0.170 0.000 1.268 117 I CA 0.995 62.273 61.300 -0.036 0.000 1.414 117 I CB 0.464 38.440 38.000 -0.040 0.000 1.074 117 I HN 0.365 nan 8.210 nan 0.000 0.457 118 G N -0.821 107.643 108.800 -0.560 0.000 2.334 118 G HA2 0.049 4.042 3.960 0.054 0.000 0.315 118 G HA3 0.049 4.042 3.960 0.054 0.000 0.315 118 G C -1.212 173.292 174.900 -0.660 0.000 1.284 118 G CA -0.645 43.963 45.100 -0.820 0.000 0.985 118 G HN -0.147 nan 8.290 nan 0.000 0.504 119 V N 0.576 120.210 119.914 -0.466 0.000 2.607 119 V HA 0.639 4.791 4.120 0.054 0.000 0.289 119 V C 0.484 176.476 176.094 -0.170 0.000 1.053 119 V CA -0.006 62.126 62.300 -0.281 0.000 0.996 119 V CB 1.558 33.288 31.823 -0.155 0.000 0.995 119 V HN 0.804 nan 8.190 nan 0.000 0.476 120 E N 1.882 121.998 120.200 -0.139 0.000 2.224 120 E HA 0.655 5.037 4.350 0.054 0.000 0.265 120 E C -0.197 176.357 176.600 -0.077 0.000 0.878 120 E CA 0.052 56.394 56.400 -0.097 0.000 0.759 120 E CB 1.947 31.589 29.700 -0.096 0.000 1.164 120 E HN 1.022 nan 8.360 nan 0.000 0.414 121 G N 0.971 109.737 108.800 -0.056 0.000 2.361 121 G HA2 0.256 4.249 3.960 0.054 0.000 0.331 121 G HA3 0.256 4.249 3.960 0.054 0.000 0.331 121 G C -1.232 173.650 174.900 -0.029 0.000 1.324 121 G CA -0.361 44.712 45.100 -0.046 0.000 0.984 121 G HN 0.899 nan 8.290 nan 0.000 0.586 122 V N -2.658 117.243 119.914 -0.022 0.000 3.160 122 V HA 1.085 5.237 4.120 0.054 0.000 0.310 122 V C 0.943 177.037 176.094 -0.000 0.000 1.181 122 V CA 0.267 62.562 62.300 -0.008 0.000 1.047 122 V CB 1.060 32.879 31.823 -0.007 0.000 1.068 122 V HN 3.092 nan 8.190 nan 0.000 0.441 123 G N 1.676 110.482 108.800 0.011 0.000 2.685 123 G HA2 -0.038 3.954 3.960 0.054 0.000 0.387 123 G HA3 -0.038 3.954 3.960 0.054 0.000 0.387 123 G C -1.978 172.944 174.900 0.037 0.000 1.324 123 G CA -0.032 45.080 45.100 0.020 0.000 0.878 123 G HN 0.808 nan 8.290 nan 0.000 0.527 124 P HA -0.102 nan 4.420 nan 0.000 0.216 124 P C 2.192 179.559 177.300 0.113 0.000 1.157 124 P CA 2.191 65.334 63.100 0.072 0.000 0.880 124 P CB -0.056 31.684 31.700 0.067 0.000 0.791 125 V N 0.322 120.297 119.914 0.102 0.000 2.233 125 V HA -0.290 3.862 4.120 0.054 0.000 0.247 125 V C 2.557 178.700 176.094 0.082 0.000 1.050 125 V CA 2.471 64.841 62.300 0.117 0.000 1.010 125 V CB -1.871 29.948 31.823 -0.005 0.000 0.637 125 V HN 0.121 nan 8.190 nan 0.000 0.444 126 A N -0.356 122.480 122.820 0.026 0.000 1.948 126 A HA -0.294 4.058 4.320 0.054 0.000 0.220 126 A C 2.139 179.771 177.584 0.081 0.000 1.177 126 A CA 2.202 54.254 52.037 0.025 0.000 0.636 126 A CB -0.561 18.439 19.000 -0.000 0.000 0.815 126 A HN 0.687 nan 8.150 nan 0.000 0.449 127 E N -1.037 119.216 120.200 0.089 0.000 2.031 127 E HA -0.238 4.144 4.350 0.054 0.000 0.193 127 E C 2.307 178.995 176.600 0.146 0.000 0.994 127 E CA 1.379 57.839 56.400 0.099 0.000 0.800 127 E CB -0.182 29.565 29.700 0.078 0.000 0.752 127 E HN 0.479 nan 8.360 nan 0.000 0.447 128 R N 1.231 121.848 120.500 0.195 0.000 2.091 128 R HA -0.117 4.256 4.340 0.054 0.000 0.238 128 R C 2.048 178.554 176.300 0.344 0.000 1.136 128 R CA 1.726 57.972 56.100 0.243 0.000 0.959 128 R CB -0.772 29.701 30.300 0.289 0.000 0.856 128 R HN 0.181 nan 8.270 nan 0.000 0.437 129 A N 0.459 123.527 122.820 0.414 0.000 1.940 129 A HA -0.190 4.162 4.320 0.054 0.000 0.219 129 A C 2.013 179.796 177.584 0.331 0.000 1.176 129 A CA 1.864 54.145 52.037 0.407 0.000 0.631 129 A CB -0.420 18.690 19.000 0.183 0.000 0.814 129 A HN 0.412 nan 8.150 nan 0.000 0.446 130 K N -0.621 119.910 120.400 0.219 0.000 2.057 130 K HA -0.097 4.255 4.320 0.054 0.000 0.206 130 K C 2.323 179.063 176.600 0.234 0.000 1.050 130 K CA 1.445 57.849 56.287 0.196 0.000 0.935 130 K CB -0.179 32.395 32.500 0.123 0.000 0.715 130 K HN 0.408 nan 8.250 nan 0.000 0.439 131 R N 0.491 121.111 120.500 0.201 0.000 2.081 131 R HA -0.125 4.247 4.340 0.054 0.000 0.235 131 R C 2.358 178.788 176.300 0.217 0.000 1.131 131 R CA 1.098 57.300 56.100 0.170 0.000 0.960 131 R CB -0.494 29.881 30.300 0.125 0.000 0.856 131 R HN 0.091 nan 8.270 nan 0.000 0.436 132 L N 0.141 121.536 121.223 0.287 0.000 2.012 132 L HA -0.178 4.194 4.340 0.054 0.000 0.210 132 L C 2.093 179.268 176.870 0.508 0.000 1.073 132 L CA 1.600 56.660 54.840 0.367 0.000 0.748 132 L CB -0.468 41.843 42.059 0.420 0.000 0.891 132 L HN 0.027 nan 8.230 nan 0.000 0.431 133 F N 0.527 120.679 119.950 0.335 0.000 2.134 133 F HA -0.210 4.349 4.527 0.054 0.000 0.299 133 F C 2.326 178.253 175.800 0.211 0.000 1.097 133 F CA 1.884 59.988 58.000 0.174 0.000 1.264 133 F CB -0.254 38.692 39.000 -0.090 0.000 1.001 133 F HN 0.217 nan 8.300 nan 0.000 0.479 134 E N -0.282 120.034 120.200 0.194 0.000 2.058 134 E HA -0.230 4.152 4.350 0.054 0.000 0.194 134 E C 2.106 178.720 176.600 0.023 0.000 0.997 134 E CA 1.489 57.934 56.400 0.075 0.000 0.801 134 E CB -0.259 29.504 29.700 0.106 0.000 0.746 134 E HN 0.362 nan 8.360 nan 0.000 0.450 135 E N 0.456 120.711 120.200 0.092 0.000 2.077 135 E HA -0.183 4.200 4.350 0.054 0.000 0.193 135 E C 1.890 178.524 176.600 0.057 0.000 0.989 135 E CA 0.715 57.158 56.400 0.072 0.000 0.800 135 E CB -0.419 29.344 29.700 0.106 0.000 0.746 135 E HN 0.260 nan 8.360 nan 0.000 0.452 136 F N 1.478 121.413 119.950 -0.025 0.000 2.161 136 F HA -0.142 4.417 4.527 0.054 0.000 0.300 136 F C 1.856 177.556 175.800 -0.166 0.000 1.089 136 F CA 1.045 59.022 58.000 -0.038 0.000 1.282 136 F CB -0.243 38.817 39.000 0.101 0.000 1.010 136 F HN -0.084 nan 8.300 nan 0.000 0.485 137 L N 0.970 121.939 121.223 -0.424 0.000 2.749 137 L HA -0.058 4.314 4.340 0.054 0.000 0.245 137 L C 0.869 177.547 176.870 -0.320 0.000 1.156 137 L CA 0.185 54.736 54.840 -0.481 0.000 0.890 137 L CB -1.467 40.378 42.059 -0.357 0.000 1.036 137 L HN 0.161 nan 8.230 nan 0.000 0.441 138 K N 0.000 120.238 120.400 -0.271 0.000 2.780 138 K HA 0.000 4.352 4.320 0.054 0.000 0.191 138 K CA 0.000 56.186 56.287 -0.169 0.000 0.838 138 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543