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 1zk8_1_A DATA FIRST_RESID 6 DATA SEQUENCE IGLTLQKIVE TAAEIADANG VQEVTLASLA QTLGVRSPSL YNHVKGLQDV DATA SEQUENCE RKNLGIYGIK KLHNRLEEAA EDKRXDEAIH ALGEAYVAFV RKHPGLYEAT DATA SEQUENCE FLRDEEVRKA GDGIVKLCLQ VLQQYGLEGE NALHATRGFR SICHGFASIE DATA SEQUENCE QQGGFGLPLD LDISLHVLLE TFIKGLR 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.105 176.117 -0.021 0.000 1.063 6 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 6 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 7 G N 4.190 112.980 108.800 -0.016 0.000 2.491 7 G HA2 0.329 4.289 3.960 -0.000 0.000 0.242 7 G HA3 0.329 4.289 3.960 -0.000 0.000 0.242 7 G C -0.130 174.741 174.900 -0.049 0.000 1.266 7 G CA -0.354 44.739 45.100 -0.012 0.000 0.844 7 G HN 0.443 nan 8.290 nan 0.000 0.571 8 L N 1.941 123.131 121.223 -0.056 0.000 2.490 8 L HA 0.450 4.790 4.340 -0.000 0.000 0.274 8 L C 1.025 177.639 176.870 -0.426 0.000 1.201 8 L CA 0.556 55.295 54.840 -0.169 0.000 0.869 8 L CB 0.478 42.480 42.059 -0.095 0.000 1.123 8 L HN 0.814 nan 8.230 nan 0.000 0.484 9 T N 1.486 115.730 114.554 -0.516 0.000 2.841 9 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 9 T C 0.603 175.023 174.700 -0.467 0.000 1.166 9 T CA -0.408 61.343 62.100 -0.581 0.000 1.007 9 T CB 0.724 69.460 68.868 -0.221 0.000 1.253 9 T HN 0.520 nan 8.240 nan 0.000 0.511 10 L N 0.811 121.883 121.223 -0.251 0.000 2.012 10 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 10 L C 2.671 179.472 176.870 -0.115 0.000 1.073 10 L CA 2.300 57.084 54.840 -0.092 0.000 0.748 10 L CB -1.070 40.995 42.059 0.009 0.000 0.891 10 L HN 0.915 nan 8.230 nan 0.000 0.431 11 Q N 0.001 119.735 119.800 -0.111 0.000 2.124 11 Q HA -0.265 4.074 4.340 -0.000 0.000 0.202 11 Q C 2.322 178.221 176.000 -0.169 0.000 0.977 11 Q CA 2.241 57.968 55.803 -0.126 0.000 0.850 11 Q CB -0.294 28.400 28.738 -0.074 0.000 0.901 11 Q HN 0.607 nan 8.270 nan 0.000 0.429 12 K N -0.407 119.901 120.400 -0.153 0.000 2.057 12 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 12 K C 1.947 178.458 176.600 -0.147 0.000 1.050 12 K CA 1.250 57.452 56.287 -0.142 0.000 0.935 12 K CB -0.181 32.242 32.500 -0.128 0.000 0.715 12 K HN 0.293 nan 8.250 nan 0.000 0.439 13 I N 0.636 121.116 120.570 -0.150 0.000 2.163 13 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 13 I C 2.143 178.180 176.117 -0.133 0.000 1.085 13 I CA 1.049 62.276 61.300 -0.122 0.000 1.347 13 I CB -0.194 37.746 38.000 -0.100 0.000 1.044 13 I HN 0.020 nan 8.210 nan 0.000 0.408 14 V N 0.721 120.530 119.914 -0.175 0.000 2.295 14 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 14 V C 2.319 178.205 176.094 -0.348 0.000 1.049 14 V CA 1.963 64.117 62.300 -0.243 0.000 1.024 14 V CB -0.657 30.994 31.823 -0.287 0.000 0.648 14 V HN 0.434 nan 8.190 nan 0.000 0.447 15 E N -0.152 119.818 120.200 -0.384 0.000 2.110 15 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 15 E C 2.264 178.780 176.600 -0.140 0.000 0.988 15 E CA 1.824 58.038 56.400 -0.311 0.000 0.804 15 E CB -0.320 29.252 29.700 -0.214 0.000 0.745 15 E HN 0.596 nan 8.360 nan 0.000 0.458 16 T N 0.884 115.370 114.554 -0.114 0.000 2.708 16 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 16 T C 2.051 176.722 174.700 -0.049 0.000 1.037 16 T CA 1.283 63.343 62.100 -0.066 0.000 1.146 16 T CB -0.359 68.470 68.868 -0.064 0.000 0.865 16 T HN 0.281 nan 8.240 nan 0.000 0.435 17 A N 1.672 124.455 122.820 -0.063 0.000 1.917 17 A HA 0.004 4.323 4.320 -0.000 0.000 0.219 17 A C 2.670 180.252 177.584 -0.003 0.000 1.182 17 A CA 2.148 54.164 52.037 -0.034 0.000 0.633 17 A CB -1.256 17.719 19.000 -0.040 0.000 0.819 17 A HN 0.532 nan 8.150 nan 0.000 0.448 18 A N -0.349 122.465 122.820 -0.010 0.000 1.883 18 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 18 A C 1.944 179.573 177.584 0.074 0.000 1.186 18 A CA 1.835 53.911 52.037 0.064 0.000 0.624 18 A CB -0.604 18.463 19.000 0.110 0.000 0.822 18 A HN 0.662 nan 8.150 nan 0.000 0.444 19 E N -0.485 119.743 120.200 0.046 0.000 2.072 19 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 19 E C 1.914 178.535 176.600 0.035 0.000 0.985 19 E CA 1.112 57.541 56.400 0.048 0.000 0.801 19 E CB -0.279 29.439 29.700 0.029 0.000 0.750 19 E HN 0.702 nan 8.360 nan 0.000 0.452 20 I N 1.209 121.792 120.570 0.021 0.000 2.142 20 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 20 I C 2.576 178.709 176.117 0.028 0.000 1.078 20 I CA 1.089 62.399 61.300 0.017 0.000 1.343 20 I CB -0.336 37.667 38.000 0.006 0.000 1.046 20 I HN 0.093 nan 8.210 nan 0.000 0.405 21 A N 0.333 123.176 122.820 0.040 0.000 1.883 21 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 21 A C 1.991 179.610 177.584 0.059 0.000 1.186 21 A CA 2.187 54.256 52.037 0.053 0.000 0.624 21 A CB -0.649 18.393 19.000 0.070 0.000 0.822 21 A HN 0.355 nan 8.150 nan 0.000 0.444 22 D N -0.302 120.139 120.400 0.069 0.000 2.178 22 D HA -0.005 4.635 4.640 -0.000 0.000 0.201 22 D C 2.171 178.490 176.300 0.031 0.000 0.980 22 D CA 1.419 55.456 54.000 0.063 0.000 0.842 22 D CB -0.231 40.623 40.800 0.092 0.000 0.948 22 D HN 0.435 nan 8.370 nan 0.000 0.472 23 A N 0.655 123.491 122.820 0.027 0.000 1.861 23 A HA -0.045 4.275 4.320 -0.000 0.000 0.212 23 A C 1.759 179.350 177.584 0.012 0.000 1.199 23 A CA 0.920 52.965 52.037 0.014 0.000 0.613 23 A CB -0.008 18.999 19.000 0.012 0.000 0.846 23 A HN 0.136 nan 8.150 nan 0.000 0.446 24 N N -0.971 117.739 118.700 0.017 0.000 2.181 24 N HA 0.312 5.051 4.740 -0.000 0.000 0.207 24 N C 0.486 176.006 175.510 0.017 0.000 1.182 24 N CA 0.884 53.942 53.050 0.013 0.000 0.893 24 N CB 1.263 39.756 38.487 0.010 0.000 1.032 24 N HN 0.650 nan 8.380 nan 0.000 0.513 25 G N 0.916 109.732 108.800 0.027 0.000 2.650 25 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 25 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 25 G C 0.763 175.685 174.900 0.036 0.000 1.205 25 G CA -0.345 44.775 45.100 0.033 0.000 0.781 25 G HN 0.136 nan 8.290 nan 0.000 0.648 26 V N -1.663 118.278 119.914 0.046 0.000 2.568 26 V HA -0.172 3.948 4.120 -0.000 0.000 0.253 26 V C 2.348 178.461 176.094 0.031 0.000 1.072 26 V CA 2.593 64.920 62.300 0.045 0.000 1.084 26 V CB -0.458 31.399 31.823 0.056 0.000 0.676 26 V HN 0.730 nan 8.190 nan 0.000 0.469 27 Q N 0.377 120.192 119.800 0.025 0.000 2.291 27 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 27 Q C 2.129 178.138 176.000 0.014 0.000 0.970 27 Q CA 1.678 57.491 55.803 0.018 0.000 0.876 27 Q CB -0.250 28.496 28.738 0.013 0.000 0.935 27 Q HN 0.794 nan 8.270 nan 0.000 0.455 28 E N -0.464 119.745 120.200 0.014 0.000 2.481 28 E HA 0.009 4.359 4.350 -0.000 0.000 0.195 28 E C -0.323 176.282 176.600 0.007 0.000 1.047 28 E CA -0.031 56.375 56.400 0.010 0.000 0.867 28 E CB 0.443 30.149 29.700 0.010 0.000 0.858 28 E HN -0.061 nan 8.360 nan 0.000 0.513 29 V N 2.209 122.129 119.914 0.011 0.000 2.397 29 V HA 0.233 4.353 4.120 -0.000 0.000 0.262 29 V C 0.373 176.469 176.094 0.003 0.000 1.047 29 V CA 0.381 62.684 62.300 0.006 0.000 1.003 29 V CB 0.176 32.005 31.823 0.011 0.000 1.037 29 V HN 0.260 nan 8.190 nan 0.000 0.480 30 T N 1.636 116.187 114.554 -0.005 0.000 2.883 30 T HA 0.574 4.923 4.350 -0.000 0.000 0.296 30 T C 0.818 175.504 174.700 -0.024 0.000 1.117 30 T CA -0.838 61.257 62.100 -0.008 0.000 1.006 30 T CB 1.538 70.405 68.868 -0.003 0.000 1.191 30 T HN 0.139 nan 8.240 nan 0.000 0.508 31 L N 0.800 122.004 121.223 -0.031 0.000 2.043 31 L HA -0.085 4.254 4.340 -0.000 0.000 0.212 31 L C 3.152 179.987 176.870 -0.058 0.000 1.075 31 L CA 1.987 56.787 54.840 -0.067 0.000 0.752 31 L CB -0.909 41.097 42.059 -0.089 0.000 0.891 31 L HN 0.965 nan 8.230 nan 0.000 0.432 32 A N -0.082 122.718 122.820 -0.033 0.000 1.898 32 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 32 A C 2.536 180.107 177.584 -0.023 0.000 1.181 32 A CA 1.931 53.954 52.037 -0.024 0.000 0.620 32 A CB -0.685 18.309 19.000 -0.010 0.000 0.819 32 A HN 0.522 nan 8.150 nan 0.000 0.442 33 S N -0.115 115.574 115.700 -0.019 0.000 2.383 33 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 33 S C 1.945 176.530 174.600 -0.024 0.000 1.026 33 S CA 1.365 59.555 58.200 -0.017 0.000 0.981 33 S CB -0.701 62.492 63.200 -0.011 0.000 0.818 33 S HN 0.416 nan 8.310 nan 0.000 0.472 34 L N 1.537 122.740 121.223 -0.033 0.000 1.994 34 L HA -0.053 4.286 4.340 -0.000 0.000 0.208 34 L C 3.279 180.122 176.870 -0.045 0.000 1.071 34 L CA 1.377 56.192 54.840 -0.043 0.000 0.745 34 L CB -0.920 41.106 42.059 -0.056 0.000 0.892 34 L HN 0.483 nan 8.230 nan 0.000 0.431 35 A N 0.198 122.987 122.820 -0.051 0.000 1.908 35 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 35 A C 2.176 179.742 177.584 -0.030 0.000 1.181 35 A CA 2.192 54.202 52.037 -0.046 0.000 0.627 35 A CB -0.640 18.329 19.000 -0.051 0.000 0.818 35 A HN 0.603 nan 8.150 nan 0.000 0.445 36 Q N -0.851 118.935 119.800 -0.025 0.000 2.187 36 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 36 Q C 1.812 177.802 176.000 -0.016 0.000 0.957 36 Q CA 2.397 58.189 55.803 -0.017 0.000 0.857 36 Q CB -1.054 27.677 28.738 -0.013 0.000 0.929 36 Q HN 0.469 nan 8.270 nan 0.000 0.453 37 T N -0.621 113.922 114.554 -0.019 0.000 2.942 37 T HA 0.045 4.394 4.350 -0.000 0.000 0.265 37 T C 1.577 176.265 174.700 -0.021 0.000 1.062 37 T CA 0.831 62.920 62.100 -0.018 0.000 1.139 37 T CB -0.177 68.681 68.868 -0.017 0.000 0.883 37 T HN 0.353 nan 8.240 nan 0.000 0.468 38 L N 0.560 121.767 121.223 -0.027 0.000 2.478 38 L HA 0.273 4.612 4.340 -0.000 0.000 0.223 38 L C 1.895 178.752 176.870 -0.021 0.000 1.140 38 L CA 0.582 55.405 54.840 -0.029 0.000 0.842 38 L CB -0.505 41.531 42.059 -0.038 0.000 0.953 38 L HN 0.555 nan 8.230 nan 0.000 0.452 39 G N 0.463 109.253 108.800 -0.018 0.000 2.221 39 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 39 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 39 G C -0.151 174.742 174.900 -0.011 0.000 1.041 39 G CA 0.477 45.569 45.100 -0.013 0.000 0.807 39 G HN 0.197 nan 8.290 nan 0.000 0.502 40 V N -0.302 119.604 119.914 -0.014 0.000 3.156 40 V HA 0.972 5.092 4.120 -0.000 0.000 0.311 40 V C 0.420 176.505 176.094 -0.014 0.000 1.208 40 V CA -0.416 61.877 62.300 -0.010 0.000 1.063 40 V CB 1.964 33.781 31.823 -0.011 0.000 1.098 40 V HN 0.838 nan 8.190 nan 0.000 0.452 41 R N 0.101 120.595 120.500 -0.009 0.000 2.939 41 R HA 0.505 4.845 4.340 -0.000 0.000 0.254 41 R C 0.686 176.969 176.300 -0.027 0.000 1.123 41 R CA 0.219 56.311 56.100 -0.014 0.000 1.020 41 R CB 1.437 31.735 30.300 -0.002 0.000 1.206 41 R HN 0.653 nan 8.270 nan 0.000 0.491 42 S N -0.244 115.435 115.700 -0.035 0.000 2.419 42 S HA -0.019 4.451 4.470 -0.000 0.000 0.233 42 S C -1.336 173.205 174.600 -0.097 0.000 1.016 42 S CA 0.586 58.730 58.200 -0.092 0.000 0.974 42 S CB -0.911 62.259 63.200 -0.050 0.000 0.786 42 S HN 0.605 nan 8.310 nan 0.000 0.492 43 P HA 0.192 nan 4.420 nan 0.000 0.227 43 P C 1.208 178.562 177.300 0.091 0.000 1.161 43 P CA 0.709 63.911 63.100 0.169 0.000 0.788 43 P CB -0.117 31.662 31.700 0.132 0.000 0.822 44 S N -0.246 115.469 115.700 0.026 0.000 2.402 44 S HA -0.055 4.415 4.470 -0.000 0.000 0.229 44 S C 1.720 176.349 174.600 0.047 0.000 1.021 44 S CA 0.978 59.200 58.200 0.036 0.000 0.974 44 S CB -0.988 62.233 63.200 0.035 0.000 0.800 44 S HN 0.158 nan 8.310 nan 0.000 0.484 45 L N -0.349 120.842 121.223 -0.054 0.000 2.141 45 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 45 L C 1.897 178.726 176.870 -0.067 0.000 1.094 45 L CA 1.055 55.845 54.840 -0.083 0.000 0.763 45 L CB -0.611 41.302 42.059 -0.245 0.000 0.908 45 L HN 0.293 nan 8.230 nan 0.000 0.437 46 Y N 0.232 120.541 120.300 0.015 0.000 2.574 46 Y HA -0.138 4.412 4.550 -0.000 0.000 0.294 46 Y C 2.116 177.973 175.900 -0.073 0.000 1.142 46 Y CA 0.662 58.753 58.100 -0.016 0.000 1.314 46 Y CB -1.061 37.388 38.460 -0.017 0.000 0.991 46 Y HN 0.312 nan 8.280 nan 0.000 0.555 47 N N -1.454 117.233 118.700 -0.020 0.000 2.459 47 N HA -0.126 4.614 4.740 -0.000 0.000 0.181 47 N C 1.100 176.331 175.510 -0.465 0.000 1.046 47 N CA 0.927 53.810 53.050 -0.278 0.000 0.904 47 N CB 0.010 38.235 38.487 -0.438 0.000 0.964 47 N HN 0.413 nan 8.380 nan 0.000 0.444 48 H N -1.346 117.750 119.070 0.042 0.000 2.927 48 H HA 0.226 4.782 4.556 -0.000 0.000 0.255 48 H C 0.148 175.493 175.328 0.029 0.000 0.974 48 H CA 0.251 56.312 56.048 0.021 0.000 1.199 48 H CB 0.690 30.450 29.762 -0.004 0.000 1.447 48 H HN -0.004 nan 8.280 nan 0.000 0.467 49 V N -0.834 119.164 119.914 0.140 0.000 2.876 49 V HA 0.352 4.471 4.120 -0.000 0.000 0.312 49 V C 0.998 177.202 176.094 0.183 0.000 1.085 49 V CA -1.017 61.352 62.300 0.115 0.000 0.945 49 V CB 3.326 35.189 31.823 0.066 0.000 1.017 49 V HN -0.061 nan 8.190 nan 0.000 0.428 50 K N 1.662 122.149 120.400 0.146 0.000 2.217 50 K HA 0.370 4.690 4.320 -0.000 0.000 0.202 50 K C 0.769 177.516 176.600 0.245 0.000 1.051 50 K CA 1.431 57.810 56.287 0.153 0.000 0.952 50 K CB -0.013 32.533 32.500 0.077 0.000 0.736 50 K HN 1.331 nan 8.250 nan 0.000 0.453 51 G N -0.707 108.226 108.800 0.222 0.000 2.345 51 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.285 51 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.285 51 G C -0.461 174.496 174.900 0.095 0.000 1.297 51 G CA -0.363 44.872 45.100 0.224 0.000 0.875 51 G HN 0.035 nan 8.290 nan 0.000 0.506 52 L N 0.002 121.269 121.223 0.073 0.000 2.093 52 L HA 0.109 4.448 4.340 -0.000 0.000 0.208 52 L C 2.781 179.672 176.870 0.036 0.000 1.085 52 L CA 3.015 57.877 54.840 0.037 0.000 0.755 52 L CB -0.594 41.483 42.059 0.031 0.000 0.904 52 L HN 0.689 nan 8.230 nan 0.000 0.435 53 Q N -0.242 119.583 119.800 0.042 0.000 2.096 53 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 53 Q C 1.944 177.965 176.000 0.034 0.000 0.982 53 Q CA 2.198 58.022 55.803 0.035 0.000 0.850 53 Q CB -0.498 28.260 28.738 0.033 0.000 0.901 53 Q HN 0.608 nan 8.270 nan 0.000 0.422 54 D N -1.373 119.052 120.400 0.042 0.000 2.117 54 D HA -0.114 4.525 4.640 -0.000 0.000 0.197 54 D C 1.740 178.059 176.300 0.032 0.000 0.987 54 D CA 1.201 55.225 54.000 0.041 0.000 0.829 54 D CB -0.020 40.813 40.800 0.055 0.000 0.961 54 D HN 0.180 nan 8.370 nan 0.000 0.460 55 V N 0.674 120.604 119.914 0.026 0.000 2.255 55 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 55 V C 2.608 178.712 176.094 0.017 0.000 1.051 55 V CA 1.901 64.207 62.300 0.011 0.000 1.018 55 V CB -0.454 31.368 31.823 -0.002 0.000 0.641 55 V HN 0.204 nan 8.190 nan 0.000 0.445 56 R N -0.029 120.485 120.500 0.023 0.000 2.091 56 R HA -0.234 4.106 4.340 -0.000 0.000 0.238 56 R C 2.457 178.777 176.300 0.033 0.000 1.136 56 R CA 1.973 58.090 56.100 0.030 0.000 0.959 56 R CB -0.431 29.887 30.300 0.030 0.000 0.856 56 R HN 0.510 nan 8.270 nan 0.000 0.437 57 K N 0.706 121.124 120.400 0.029 0.000 2.009 57 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 57 K C 1.746 178.366 176.600 0.033 0.000 1.049 57 K CA 1.577 57.880 56.287 0.027 0.000 0.929 57 K CB -0.055 32.459 32.500 0.024 0.000 0.714 57 K HN 0.151 nan 8.250 nan 0.000 0.440 58 N N 1.002 119.722 118.700 0.034 0.000 2.244 58 N HA -0.155 4.584 4.740 -0.000 0.000 0.183 58 N C 1.819 177.370 175.510 0.069 0.000 1.016 58 N CA 0.837 53.912 53.050 0.042 0.000 0.866 58 N CB -0.140 38.360 38.487 0.022 0.000 0.980 58 N HN 0.164 nan 8.380 nan 0.000 0.430 59 L N 1.284 122.541 121.223 0.058 0.000 2.027 59 L HA 0.020 4.359 4.340 -0.000 0.000 0.206 59 L C 2.214 179.165 176.870 0.134 0.000 1.074 59 L CA 1.662 56.560 54.840 0.097 0.000 0.745 59 L CB -1.134 40.962 42.059 0.062 0.000 0.898 59 L HN 0.066 nan 8.230 nan 0.000 0.433 60 G N -0.225 108.621 108.800 0.077 0.000 2.440 60 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.218 60 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.218 60 G C 1.644 176.563 174.900 0.030 0.000 1.154 60 G CA 1.280 46.405 45.100 0.042 0.000 0.767 60 G HN 0.477 nan 8.290 nan 0.000 0.552 61 I N -0.809 119.789 120.570 0.047 0.000 2.179 61 I HA -0.174 3.995 4.170 -0.000 0.000 0.242 61 I C 2.453 178.611 176.117 0.067 0.000 1.088 61 I CA 1.291 62.614 61.300 0.038 0.000 1.357 61 I CB -0.329 37.699 38.000 0.046 0.000 1.051 61 I HN 0.230 nan 8.210 nan 0.000 0.409 62 Y N 1.743 122.039 120.300 -0.006 0.000 2.165 62 Y HA -0.213 4.336 4.550 -0.000 0.000 0.286 62 Y C 2.369 178.275 175.900 0.011 0.000 1.155 62 Y CA 1.690 59.790 58.100 0.001 0.000 1.164 62 Y CB -0.768 37.694 38.460 0.003 0.000 0.978 62 Y HN 0.087 nan 8.280 nan 0.000 0.513 63 G N 0.403 109.225 108.800 0.037 0.000 2.402 63 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 63 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 63 G C 1.642 176.488 174.900 -0.090 0.000 1.162 63 G CA 0.904 46.017 45.100 0.022 0.000 0.777 63 G HN 0.392 nan 8.290 nan 0.000 0.539 64 I N 0.914 121.420 120.570 -0.107 0.000 2.226 64 I HA -0.080 4.089 4.170 -0.000 0.000 0.245 64 I C 2.620 178.635 176.117 -0.170 0.000 1.100 64 I CA 1.286 62.485 61.300 -0.169 0.000 1.374 64 I CB -0.599 37.316 38.000 -0.141 0.000 1.057 64 I HN 0.206 nan 8.210 nan 0.000 0.413 65 K N 0.295 120.615 120.400 -0.134 0.000 2.057 65 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 65 K C 2.122 178.614 176.600 -0.181 0.000 1.049 65 K CA 1.214 57.442 56.287 -0.099 0.000 0.931 65 K CB -0.103 32.352 32.500 -0.076 0.000 0.714 65 K HN 0.182 nan 8.250 nan 0.000 0.440 66 K N 0.981 121.196 120.400 -0.307 0.000 2.057 66 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 66 K C 2.161 178.525 176.600 -0.393 0.000 1.049 66 K CA 0.934 57.040 56.287 -0.301 0.000 0.931 66 K CB -0.081 32.233 32.500 -0.309 0.000 0.714 66 K HN -0.012 nan 8.250 nan 0.000 0.440 67 L N 0.912 121.693 121.223 -0.738 0.000 2.017 67 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 67 L C 2.229 178.855 176.870 -0.408 0.000 1.073 67 L CA 1.998 56.204 54.840 -1.056 0.000 0.745 67 L CB -0.920 40.448 42.059 -1.152 0.000 0.894 67 L HN 0.345 nan 8.230 nan 0.000 0.432 68 H N -0.679 118.187 119.070 -0.340 0.000 2.321 68 H HA -0.224 4.332 4.556 -0.000 0.000 0.295 68 H C 1.894 177.140 175.328 -0.137 0.000 1.102 68 H CA 1.745 57.680 56.048 -0.188 0.000 1.266 68 H CB 0.249 29.925 29.762 -0.143 0.000 1.363 68 H HN 0.432 nan 8.280 nan 0.000 0.492 69 N N 0.498 119.075 118.700 -0.205 0.000 2.061 69 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 69 N C 2.037 177.470 175.510 -0.128 0.000 1.030 69 N CA 0.980 53.906 53.050 -0.207 0.000 0.856 69 N CB -0.357 38.044 38.487 -0.143 0.000 1.023 69 N HN 0.322 nan 8.380 nan 0.000 0.424 70 R N 0.774 121.216 120.500 -0.096 0.000 2.105 70 R HA -0.000 4.340 4.340 -0.000 0.000 0.239 70 R C 2.309 178.605 176.300 -0.007 0.000 1.135 70 R CA 0.623 56.709 56.100 -0.024 0.000 0.967 70 R CB -1.006 29.304 30.300 0.018 0.000 0.861 70 R HN 0.363 nan 8.270 nan 0.000 0.442 71 L N 0.505 121.714 121.223 -0.023 0.000 2.072 71 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 71 L C 2.404 179.288 176.870 0.023 0.000 1.079 71 L CA 1.003 55.870 54.840 0.045 0.000 0.752 71 L CB -0.411 41.707 42.059 0.098 0.000 0.906 71 L HN 0.090 nan 8.230 nan 0.000 0.436 72 E N 0.560 120.727 120.200 -0.055 0.000 2.051 72 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 72 E C 2.028 178.601 176.600 -0.044 0.000 0.991 72 E CA 1.308 57.658 56.400 -0.083 0.000 0.799 72 E CB -0.111 29.453 29.700 -0.227 0.000 0.748 72 E HN 0.550 nan 8.360 nan 0.000 0.449 73 E N 0.728 120.901 120.200 -0.045 0.000 2.058 73 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 73 E C 2.082 178.688 176.600 0.010 0.000 0.997 73 E CA 1.083 57.473 56.400 -0.017 0.000 0.801 73 E CB -0.164 29.529 29.700 -0.012 0.000 0.746 73 E HN 0.203 nan 8.360 nan 0.000 0.450 74 A N 1.339 124.176 122.820 0.029 0.000 1.940 74 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 74 A C 2.311 179.926 177.584 0.052 0.000 1.176 74 A CA 1.819 53.888 52.037 0.054 0.000 0.631 74 A CB -0.488 18.563 19.000 0.086 0.000 0.814 74 A HN 0.295 nan 8.150 nan 0.000 0.446 75 A N -0.481 122.366 122.820 0.044 0.000 2.178 75 A HA 0.145 4.465 4.320 -0.000 0.000 0.211 75 A C 0.721 178.317 177.584 0.020 0.000 1.157 75 A CA -0.154 51.906 52.037 0.038 0.000 0.780 75 A CB -0.211 18.811 19.000 0.038 0.000 0.828 75 A HN 0.588 nan 8.150 nan 0.000 0.476 76 E N 1.466 121.672 120.200 0.011 0.000 2.480 76 E HA 0.017 4.366 4.350 -0.000 0.000 0.258 76 E C -0.552 176.050 176.600 0.003 0.000 0.984 76 E CA 0.193 56.594 56.400 0.002 0.000 0.930 76 E CB 0.117 29.814 29.700 -0.004 0.000 0.936 76 E HN 0.282 nan 8.360 nan 0.000 0.466 77 D N 1.934 122.333 120.400 -0.001 0.000 2.911 77 D HA -0.177 4.462 4.640 -0.000 0.000 0.227 77 D C -0.636 175.663 176.300 -0.001 0.000 1.164 77 D CA 1.357 55.355 54.000 -0.003 0.000 0.782 77 D CB -0.524 40.274 40.800 -0.003 0.000 1.094 77 D HN 0.425 nan 8.370 nan 0.000 0.425 78 K N 0.058 120.460 120.400 0.003 0.000 2.259 78 K HA 0.669 4.988 4.320 -0.000 0.000 0.249 78 K C 0.574 177.172 176.600 -0.004 0.000 0.942 78 K CA -0.630 55.662 56.287 0.008 0.000 0.816 78 K CB 2.675 35.191 32.500 0.027 0.000 1.155 78 K HN -0.093 nan 8.250 nan 0.000 0.428 82 E N 1.718 122.019 120.200 0.169 0.000 2.085 82 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 82 E C 1.999 178.684 176.600 0.142 0.000 0.994 82 E CA 1.707 58.189 56.400 0.136 0.000 0.801 82 E CB -0.336 29.401 29.700 0.063 0.000 0.743 82 E HN 0.360 nan 8.360 nan 0.000 0.453 83 A N 0.961 123.842 122.820 0.101 0.000 1.873 83 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 83 A C 2.151 179.787 177.584 0.088 0.000 1.186 83 A CA 1.175 53.258 52.037 0.077 0.000 0.616 83 A CB -0.509 18.511 19.000 0.033 0.000 0.823 83 A HN 0.138 nan 8.150 nan 0.000 0.442 84 I N -0.122 120.496 120.570 0.081 0.000 2.163 84 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 84 I C 2.360 178.531 176.117 0.091 0.000 1.085 84 I CA 1.638 62.943 61.300 0.009 0.000 1.347 84 I CB -1.682 36.315 38.000 -0.005 0.000 1.044 84 I HN 0.445 nan 8.210 nan 0.000 0.408 85 H N 0.515 119.705 119.070 0.200 0.000 2.357 85 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 85 H C 2.251 177.738 175.328 0.265 0.000 1.082 85 H CA 1.600 57.809 56.048 0.268 0.000 1.342 85 H CB 0.032 29.917 29.762 0.206 0.000 1.389 85 H HN 0.308 nan 8.280 nan 0.000 0.511 86 A N 1.105 124.095 122.820 0.283 0.000 1.898 86 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 86 A C 2.701 180.413 177.584 0.213 0.000 1.181 86 A CA 0.837 52.997 52.037 0.205 0.000 0.620 86 A CB -0.796 18.284 19.000 0.133 0.000 0.819 86 A HN 0.232 nan 8.150 nan 0.000 0.442 87 L N -0.731 120.625 121.223 0.222 0.000 1.994 87 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 87 L C 2.884 179.981 176.870 0.380 0.000 1.071 87 L CA 1.265 56.277 54.840 0.287 0.000 0.745 87 L CB -0.847 41.371 42.059 0.265 0.000 0.892 87 L HN 0.485 nan 8.230 nan 0.000 0.431 88 G N -0.612 108.425 108.800 0.396 0.000 2.421 88 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.216 88 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.216 88 G C 1.436 176.393 174.900 0.095 0.000 1.171 88 G CA 0.942 46.136 45.100 0.156 0.000 0.775 88 G HN 0.325 nan 8.290 nan 0.000 0.543 89 E N 1.104 121.413 120.200 0.182 0.000 2.058 89 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 89 E C 2.705 179.415 176.600 0.184 0.000 0.997 89 E CA 1.644 58.164 56.400 0.200 0.000 0.801 89 E CB -0.668 29.220 29.700 0.312 0.000 0.746 89 E HN 0.285 nan 8.360 nan 0.000 0.450 90 A N -0.434 122.505 122.820 0.198 0.000 1.933 90 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 90 A C 2.282 179.995 177.584 0.215 0.000 1.175 90 A CA 1.643 53.791 52.037 0.184 0.000 0.628 90 A CB -1.111 17.982 19.000 0.155 0.000 0.814 90 A HN 0.559 nan 8.150 nan 0.000 0.444 91 Y N 0.357 120.711 120.300 0.090 0.000 2.070 91 Y HA -0.230 4.319 4.550 -0.001 0.000 0.280 91 Y C 2.464 178.395 175.900 0.052 0.000 1.148 91 Y CA 2.104 60.239 58.100 0.058 0.000 1.125 91 Y CB -0.165 38.293 38.460 -0.004 0.000 0.975 91 Y HN 0.097 nan 8.280 nan 0.000 0.492 92 V N 0.381 120.497 119.914 0.337 0.000 2.343 92 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 92 V C 2.601 178.789 176.094 0.156 0.000 1.051 92 V CA 1.714 64.147 62.300 0.221 0.000 1.036 92 V CB -1.522 30.390 31.823 0.147 0.000 0.654 92 V HN 0.597 nan 8.190 nan 0.000 0.451 93 A N -0.466 122.448 122.820 0.156 0.000 1.940 93 A HA -0.266 4.053 4.320 -0.000 0.000 0.219 93 A C 2.110 179.763 177.584 0.116 0.000 1.176 93 A CA 2.120 54.230 52.037 0.121 0.000 0.631 93 A CB -0.724 18.352 19.000 0.126 0.000 0.814 93 A HN 0.546 nan 8.150 nan 0.000 0.446 94 F N 0.638 120.596 119.950 0.013 0.000 2.102 94 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 94 F C 2.228 178.021 175.800 -0.011 0.000 1.105 94 F CA 1.942 59.954 58.000 0.020 0.000 1.239 94 F CB -0.254 38.720 39.000 -0.043 0.000 0.991 94 F HN 0.030 nan 8.300 nan 0.000 0.474 95 V N 0.860 120.757 119.914 -0.028 0.000 2.343 95 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 95 V C 2.454 178.478 176.094 -0.118 0.000 1.051 95 V CA 2.270 64.462 62.300 -0.180 0.000 1.036 95 V CB -0.756 30.898 31.823 -0.282 0.000 0.654 95 V HN 0.270 nan 8.190 nan 0.000 0.451 96 R N 0.067 120.528 120.500 -0.066 0.000 2.105 96 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 96 R C 2.377 178.594 176.300 -0.139 0.000 1.135 96 R CA 1.674 57.737 56.100 -0.061 0.000 0.967 96 R CB -0.266 30.027 30.300 -0.012 0.000 0.861 96 R HN 0.324 nan 8.270 nan 0.000 0.442 97 K N -0.504 119.753 120.400 -0.238 0.000 2.211 97 K HA 0.001 4.320 4.320 -0.000 0.000 0.201 97 K C 0.169 176.360 176.600 -0.681 0.000 1.052 97 K CA 1.078 57.107 56.287 -0.430 0.000 0.973 97 K CB 0.522 32.736 32.500 -0.476 0.000 0.766 97 K HN 0.165 nan 8.250 nan 0.000 0.466 98 H N 0.292 119.130 119.070 -0.387 0.000 2.355 98 H HA 0.228 4.784 4.556 -0.000 0.000 0.232 98 H C -2.110 173.097 175.328 -0.203 0.000 1.422 98 H CA -1.895 53.917 56.048 -0.392 0.000 1.261 98 H CB 1.156 30.433 29.762 -0.808 0.000 1.595 98 H HN 0.159 nan 8.280 nan 0.000 0.529 99 P HA -0.119 nan 4.420 nan 0.000 0.215 99 P C 1.727 179.131 177.300 0.172 0.000 1.153 99 P CA 1.281 64.437 63.100 0.093 0.000 0.853 99 P CB 0.175 31.901 31.700 0.044 0.000 0.788 100 G N -0.182 108.692 108.800 0.124 0.000 2.408 100 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 100 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 100 G C 1.510 176.504 174.900 0.158 0.000 1.156 100 G CA 0.189 45.366 45.100 0.128 0.000 0.793 100 G HN 0.174 nan 8.290 nan 0.000 0.535 101 L N -0.328 120.997 121.223 0.170 0.000 2.093 101 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 101 L C 2.437 179.481 176.870 0.291 0.000 1.085 101 L CA 1.385 56.343 54.840 0.196 0.000 0.755 101 L CB -0.744 41.396 42.059 0.135 0.000 0.904 101 L HN 0.351 nan 8.230 nan 0.000 0.435 102 Y N 0.544 120.976 120.300 0.220 0.000 2.163 102 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 102 Y C 2.609 178.725 175.900 0.360 0.000 1.136 102 Y CA 2.118 60.422 58.100 0.340 0.000 1.147 102 Y CB -0.324 38.342 38.460 0.344 0.000 0.987 102 Y HN 0.435 nan 8.280 nan 0.000 0.509 103 E N 0.067 120.417 120.200 0.250 0.000 2.097 103 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 103 E C 2.241 178.951 176.600 0.182 0.000 1.000 103 E CA 1.418 57.933 56.400 0.191 0.000 0.804 103 E CB -0.404 29.388 29.700 0.152 0.000 0.740 103 E HN 0.567 nan 8.360 nan 0.000 0.454 104 A N 0.321 123.222 122.820 0.135 0.000 2.024 104 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 104 A C 2.351 179.961 177.584 0.043 0.000 1.164 104 A CA 2.118 54.212 52.037 0.096 0.000 0.643 104 A CB -1.135 17.927 19.000 0.104 0.000 0.806 104 A HN 0.537 nan 8.150 nan 0.000 0.451 105 T N -3.975 110.558 114.554 -0.035 0.000 3.051 105 T HA -0.004 4.346 4.350 -0.000 0.000 0.269 105 T C 1.096 175.584 174.700 -0.354 0.000 1.127 105 T CA 0.957 62.929 62.100 -0.214 0.000 1.107 105 T CB -0.597 68.060 68.868 -0.351 0.000 0.898 105 T HN 0.307 nan 8.240 nan 0.000 0.517 106 F N 0.414 120.284 119.950 -0.134 0.000 2.765 106 F HA 0.446 4.973 4.527 -0.001 0.000 0.302 106 F C 0.846 176.605 175.800 -0.067 0.000 1.111 106 F CA -1.164 56.764 58.000 -0.119 0.000 1.359 106 F CB -0.199 38.715 39.000 -0.144 0.000 1.097 106 F HN 0.123 nan 8.300 nan 0.000 0.577 107 L N 1.724 122.991 121.223 0.074 0.000 2.640 107 L HA -0.055 4.285 4.340 -0.000 0.000 0.280 107 L C 0.643 177.530 176.870 0.028 0.000 1.229 107 L CA 0.399 55.268 54.840 0.048 0.000 0.919 107 L CB 0.227 42.304 42.059 0.030 0.000 1.168 107 L HN 0.068 nan 8.230 nan 0.000 0.496 108 R N 4.634 125.153 120.500 0.033 0.000 2.609 108 R HA 0.175 4.515 4.340 -0.000 0.000 0.271 108 R C -0.728 175.579 176.300 0.011 0.000 1.403 108 R CA 0.103 56.216 56.100 0.021 0.000 1.138 108 R CB -0.357 29.958 30.300 0.024 0.000 1.142 108 R HN 0.600 nan 8.270 nan 0.000 0.559 109 D N 1.119 121.520 120.400 0.002 0.000 2.927 109 D HA -0.032 4.608 4.640 -0.000 0.000 0.219 109 D C 0.557 176.852 176.300 -0.009 0.000 1.248 109 D CA -0.316 53.684 54.000 -0.000 0.000 0.861 109 D CB 1.407 42.209 40.800 0.004 0.000 1.677 109 D HN 0.518 nan 8.370 nan 0.000 0.511 110 E N 2.287 122.483 120.200 -0.006 0.000 2.110 110 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 110 E C 0.760 177.351 176.600 -0.015 0.000 0.988 110 E CA 1.213 57.606 56.400 -0.011 0.000 0.804 110 E CB 0.056 29.752 29.700 -0.007 0.000 0.745 110 E HN 0.497 nan 8.360 nan 0.000 0.458 111 E N 0.812 121.006 120.200 -0.010 0.000 2.072 111 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 111 E C 2.345 178.933 176.600 -0.020 0.000 0.985 111 E CA 1.375 57.769 56.400 -0.010 0.000 0.801 111 E CB 0.033 29.733 29.700 0.000 0.000 0.750 111 E HN 0.171 nan 8.360 nan 0.000 0.452 112 V N 1.487 121.387 119.914 -0.023 0.000 2.261 112 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 112 V C 2.508 178.560 176.094 -0.069 0.000 1.047 112 V CA 2.128 64.402 62.300 -0.042 0.000 1.015 112 V CB -0.582 31.217 31.823 -0.039 0.000 0.642 112 V HN 0.222 nan 8.190 nan 0.000 0.446 113 R N 0.499 120.963 120.500 -0.061 0.000 2.096 113 R HA -0.252 4.087 4.340 -0.000 0.000 0.240 113 R C 2.456 178.715 176.300 -0.068 0.000 1.139 113 R CA 2.320 58.379 56.100 -0.069 0.000 0.952 113 R CB -0.384 29.888 30.300 -0.046 0.000 0.854 113 R HN 0.473 nan 8.270 nan 0.000 0.436 114 K N -0.209 120.161 120.400 -0.051 0.000 2.063 114 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 114 K C 1.841 178.403 176.600 -0.063 0.000 1.048 114 K CA 1.596 57.854 56.287 -0.048 0.000 0.928 114 K CB -0.192 32.289 32.500 -0.031 0.000 0.713 114 K HN 0.330 nan 8.250 nan 0.000 0.442 115 A N 0.286 123.067 122.820 -0.065 0.000 2.066 115 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 115 A C 2.066 179.569 177.584 -0.136 0.000 1.157 115 A CA 1.440 53.430 52.037 -0.078 0.000 0.670 115 A CB -0.493 18.475 19.000 -0.052 0.000 0.804 115 A HN 0.523 nan 8.150 nan 0.000 0.453 116 G N -0.863 107.853 108.800 -0.140 0.000 2.813 116 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.209 116 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.209 116 G C 0.791 175.587 174.900 -0.172 0.000 1.150 116 G CA 0.726 45.721 45.100 -0.175 0.000 0.785 116 G HN 0.385 nan 8.290 nan 0.000 0.535 117 D N 1.217 121.531 120.400 -0.144 0.000 2.178 117 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 117 D C 2.609 178.809 176.300 -0.167 0.000 0.980 117 D CA 1.169 55.098 54.000 -0.118 0.000 0.842 117 D CB -0.443 40.309 40.800 -0.080 0.000 0.948 117 D HN 0.297 nan 8.370 nan 0.000 0.472 118 G N 0.589 109.216 108.800 -0.289 0.000 2.432 118 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 118 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 118 G C 1.758 176.337 174.900 -0.535 0.000 1.135 118 G CA 0.278 45.096 45.100 -0.470 0.000 0.767 118 G HN 0.283 nan 8.290 nan 0.000 0.550 119 I N 0.311 120.595 120.570 -0.477 0.000 2.233 119 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 119 I C 2.704 178.806 176.117 -0.025 0.000 1.093 119 I CA 0.399 61.596 61.300 -0.171 0.000 1.380 119 I CB -0.195 37.742 38.000 -0.105 0.000 1.067 119 I HN 0.008 nan 8.210 nan 0.000 0.413 120 V N 0.918 120.807 119.914 -0.042 0.000 2.407 120 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 120 V C 2.375 178.473 176.094 0.007 0.000 1.055 120 V CA 1.770 64.075 62.300 0.008 0.000 1.049 120 V CB -0.768 31.050 31.823 -0.008 0.000 0.662 120 V HN 0.375 nan 8.190 nan 0.000 0.455 121 K N -0.342 120.046 120.400 -0.020 0.000 2.057 121 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 121 K C 2.093 178.706 176.600 0.022 0.000 1.050 121 K CA 1.256 57.542 56.287 -0.003 0.000 0.935 121 K CB -0.356 32.137 32.500 -0.011 0.000 0.715 121 K HN 0.294 nan 8.250 nan 0.000 0.439 122 L N 1.139 122.388 121.223 0.044 0.000 2.012 122 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 122 L C 1.998 178.889 176.870 0.035 0.000 1.073 122 L CA 1.801 56.681 54.840 0.067 0.000 0.748 122 L CB -0.643 41.495 42.059 0.132 0.000 0.891 122 L HN 0.210 nan 8.230 nan 0.000 0.431 123 C N -0.965 118.359 119.300 0.039 0.000 2.429 123 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 123 C C 2.699 177.684 174.990 -0.009 0.000 1.262 123 C CA 0.777 59.790 59.018 -0.009 0.000 1.733 123 C CB -1.171 26.611 27.740 0.069 0.000 2.010 123 C HN 0.674 nan 8.230 nan 0.000 0.483 124 L N 1.249 122.484 121.223 0.020 0.000 2.046 124 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 124 L C 2.708 179.588 176.870 0.017 0.000 1.077 124 L CA 2.168 57.021 54.840 0.022 0.000 0.747 124 L CB -0.975 41.094 42.059 0.018 0.000 0.896 124 L HN 0.497 nan 8.230 nan 0.000 0.432 125 Q N -1.247 118.560 119.800 0.011 0.000 2.124 125 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 125 Q C 1.924 177.924 176.000 0.001 0.000 0.977 125 Q CA 2.307 58.114 55.803 0.006 0.000 0.850 125 Q CB -0.108 28.636 28.738 0.008 0.000 0.901 125 Q HN 0.433 nan 8.270 nan 0.000 0.429 126 V N 0.888 120.801 119.914 -0.001 0.000 2.379 126 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 126 V C 2.279 178.413 176.094 0.067 0.000 1.044 126 V CA 1.310 63.611 62.300 0.001 0.000 1.036 126 V CB -0.407 31.401 31.823 -0.025 0.000 0.664 126 V HN 0.374 nan 8.190 nan 0.000 0.453 127 L N -0.449 120.820 121.223 0.075 0.000 2.217 127 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 127 L C 2.571 179.529 176.870 0.147 0.000 1.107 127 L CA 1.224 56.154 54.840 0.149 0.000 0.783 127 L CB -0.474 41.624 42.059 0.066 0.000 0.919 127 L HN 0.368 nan 8.230 nan 0.000 0.442 128 Q N -0.417 119.424 119.800 0.068 0.000 2.291 128 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 128 Q C 2.035 178.043 176.000 0.014 0.000 0.970 128 Q CA 0.910 56.737 55.803 0.040 0.000 0.876 128 Q CB -0.039 28.708 28.738 0.016 0.000 0.935 128 Q HN 0.597 nan 8.270 nan 0.000 0.455 129 Q N -0.553 119.232 119.800 -0.026 0.000 2.291 129 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 129 Q C 0.652 176.518 176.000 -0.224 0.000 0.970 129 Q CA 0.963 56.678 55.803 -0.146 0.000 0.876 129 Q CB 0.071 28.670 28.738 -0.232 0.000 0.935 129 Q HN 0.492 nan 8.270 nan 0.000 0.455 130 Y N -0.389 119.886 120.300 -0.042 0.000 2.502 130 Y HA 0.142 4.692 4.550 -0.000 0.000 0.295 130 Y C 1.417 177.293 175.900 -0.040 0.000 1.193 130 Y CA 0.499 58.571 58.100 -0.048 0.000 1.295 130 Y CB 0.248 38.664 38.460 -0.073 0.000 1.059 130 Y HN 0.184 nan 8.280 nan 0.000 0.514 131 G N 0.539 109.377 108.800 0.064 0.000 2.147 131 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 131 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 131 G C -0.137 174.789 174.900 0.043 0.000 1.005 131 G CA -0.174 44.949 45.100 0.037 0.000 0.713 131 G HN 0.272 nan 8.290 nan 0.000 0.515 132 L N 0.043 121.300 121.223 0.057 0.000 2.326 132 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 132 L C 0.450 177.338 176.870 0.029 0.000 1.092 132 L CA -0.359 54.505 54.840 0.040 0.000 0.810 132 L CB 1.150 43.233 42.059 0.041 0.000 1.153 132 L HN 0.215 nan 8.230 nan 0.000 0.439 133 E N 1.458 121.672 120.200 0.023 0.000 2.234 133 E HA 0.487 4.837 4.350 -0.000 0.000 0.266 133 E C 0.402 177.008 176.600 0.009 0.000 0.877 133 E CA -0.128 56.281 56.400 0.014 0.000 0.758 133 E CB 2.135 31.842 29.700 0.012 0.000 1.170 133 E HN 0.765 nan 8.360 nan 0.000 0.415 134 G N 3.067 111.868 108.800 0.000 0.000 2.634 134 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.318 134 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.318 134 G C 1.069 175.950 174.900 -0.031 0.000 1.207 134 G CA 0.922 46.015 45.100 -0.012 0.000 0.987 134 G HN 0.702 nan 8.290 nan 0.000 0.547 135 E N 0.519 120.695 120.200 -0.040 0.000 2.038 135 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 135 E C 2.469 179.002 176.600 -0.112 0.000 1.000 135 E CA 1.542 57.881 56.400 -0.102 0.000 0.803 135 E CB -0.235 29.431 29.700 -0.057 0.000 0.750 135 E HN 0.524 nan 8.360 nan 0.000 0.448 136 N N 0.519 119.238 118.700 0.031 0.000 2.205 136 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 136 N C 1.651 177.211 175.510 0.083 0.000 1.015 136 N CA 1.264 54.387 53.050 0.121 0.000 0.862 136 N CB -0.357 38.185 38.487 0.092 0.000 0.986 136 N HN 0.245 nan 8.380 nan 0.000 0.429 137 A N 1.259 124.099 122.820 0.034 0.000 1.968 137 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 137 A C 2.397 180.002 177.584 0.035 0.000 1.169 137 A CA 0.579 52.638 52.037 0.037 0.000 0.638 137 A CB -0.493 18.521 19.000 0.024 0.000 0.812 137 A HN 0.157 nan 8.150 nan 0.000 0.446 138 L N -1.372 119.836 121.223 -0.024 0.000 2.056 138 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 138 L C 2.607 179.462 176.870 -0.025 0.000 1.078 138 L CA 1.046 55.853 54.840 -0.056 0.000 0.749 138 L CB -0.766 41.209 42.059 -0.140 0.000 0.901 138 L HN 0.427 nan 8.230 nan 0.000 0.433 139 H N 0.058 119.162 119.070 0.057 0.000 2.352 139 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 139 H C 2.288 177.680 175.328 0.107 0.000 1.097 139 H CA 1.492 57.581 56.048 0.068 0.000 1.311 139 H CB -0.171 29.624 29.762 0.055 0.000 1.377 139 H HN 0.341 nan 8.280 nan 0.000 0.504 140 A N 0.721 123.683 122.820 0.238 0.000 1.972 140 A HA -0.171 4.148 4.320 -0.000 0.000 0.219 140 A C 2.689 180.455 177.584 0.303 0.000 1.169 140 A CA 2.159 54.360 52.037 0.273 0.000 0.635 140 A CB -0.859 18.246 19.000 0.175 0.000 0.810 140 A HN 0.619 nan 8.150 nan 0.000 0.446 141 T N -1.993 112.681 114.554 0.200 0.000 2.746 141 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 141 T C 1.967 176.781 174.700 0.190 0.000 1.039 141 T CA 1.321 63.537 62.100 0.193 0.000 1.142 141 T CB -0.399 68.541 68.868 0.120 0.000 0.866 141 T HN 0.522 nan 8.240 nan 0.000 0.444 142 R N 0.869 121.461 120.500 0.153 0.000 2.081 142 R HA 0.032 4.372 4.340 -0.000 0.000 0.235 142 R C 2.981 179.336 176.300 0.090 0.000 1.131 142 R CA 1.363 57.534 56.100 0.118 0.000 0.960 142 R CB -0.957 29.420 30.300 0.128 0.000 0.856 142 R HN 0.594 nan 8.270 nan 0.000 0.436 143 G N 0.510 109.389 108.800 0.131 0.000 2.418 143 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 143 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 143 G C 1.214 175.988 174.900 -0.211 0.000 1.158 143 G CA 0.405 45.535 45.100 0.050 0.000 0.771 143 G HN 0.274 nan 8.290 nan 0.000 0.545 144 F N 1.554 121.309 119.950 -0.325 0.000 2.146 144 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 144 F C 2.833 178.444 175.800 -0.315 0.000 1.096 144 F CA 1.264 58.964 58.000 -0.499 0.000 1.275 144 F CB -0.137 38.739 39.000 -0.206 0.000 1.008 144 F HN -0.012 nan 8.300 nan 0.000 0.480 145 R N -0.296 120.086 120.500 -0.196 0.000 2.096 145 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 145 R C 2.386 178.555 176.300 -0.219 0.000 1.127 145 R CA 1.525 57.489 56.100 -0.227 0.000 0.968 145 R CB -0.645 29.671 30.300 0.027 0.000 0.861 145 R HN 0.230 nan 8.270 nan 0.000 0.440 146 S N 0.890 116.507 115.700 -0.138 0.000 2.368 146 S HA -0.089 4.380 4.470 -0.000 0.000 0.225 146 S C 1.947 176.466 174.600 -0.135 0.000 1.030 146 S CA 1.001 59.164 58.200 -0.062 0.000 0.999 146 S CB -0.130 63.053 63.200 -0.028 0.000 0.844 146 S HN 0.209 nan 8.310 nan 0.000 0.459 147 I N 0.856 121.241 120.570 -0.309 0.000 2.179 147 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 147 I C 2.325 178.242 176.117 -0.334 0.000 1.088 147 I CA 0.933 62.037 61.300 -0.327 0.000 1.357 147 I CB -0.346 37.352 38.000 -0.503 0.000 1.051 147 I HN 0.367 nan 8.210 nan 0.000 0.409 148 C N -0.534 118.390 119.300 -0.627 0.000 2.453 148 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 148 C C 2.836 177.565 174.990 -0.434 0.000 1.262 148 C CA 1.128 59.694 59.018 -0.753 0.000 1.718 148 C CB -1.318 25.489 27.740 -1.555 0.000 2.031 148 C HN 0.556 nan 8.230 nan 0.000 0.480 149 H N 0.858 119.707 119.070 -0.367 0.000 2.357 149 H HA 0.007 4.562 4.556 -0.000 0.000 0.301 149 H C 2.263 177.639 175.328 0.080 0.000 1.082 149 H CA 2.087 58.179 56.048 0.074 0.000 1.342 149 H CB -0.615 29.292 29.762 0.241 0.000 1.389 149 H HN 0.343 nan 8.280 nan 0.000 0.511 150 G N -0.622 108.153 108.800 -0.041 0.000 2.404 150 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 150 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 150 G C 1.718 176.597 174.900 -0.034 0.000 1.174 150 G CA 0.640 45.700 45.100 -0.067 0.000 0.780 150 G HN 0.482 nan 8.290 nan 0.000 0.537 151 F N 2.270 122.188 119.950 -0.053 0.000 2.069 151 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 151 F C 2.896 178.747 175.800 0.086 0.000 1.113 151 F CA 1.755 59.815 58.000 0.101 0.000 1.214 151 F CB -0.195 38.806 39.000 0.001 0.000 0.978 151 F HN 0.231 nan 8.300 nan 0.000 0.474 152 A N -1.020 121.920 122.820 0.201 0.000 1.877 152 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 152 A C 2.314 179.854 177.584 -0.073 0.000 1.186 152 A CA 1.990 54.087 52.037 0.100 0.000 0.620 152 A CB -1.477 17.575 19.000 0.086 0.000 0.822 152 A HN 0.470 nan 8.150 nan 0.000 0.443 153 S N -0.379 115.210 115.700 -0.186 0.000 2.368 153 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 153 S C 1.919 176.357 174.600 -0.270 0.000 1.030 153 S CA 1.529 59.584 58.200 -0.241 0.000 0.999 153 S CB -0.543 62.397 63.200 -0.434 0.000 0.844 153 S HN 0.482 nan 8.310 nan 0.000 0.459 154 I N 1.211 121.549 120.570 -0.387 0.000 2.252 154 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 154 I C 2.723 178.440 176.117 -0.666 0.000 1.102 154 I CA 1.601 62.519 61.300 -0.638 0.000 1.385 154 I CB -0.504 36.850 38.000 -1.076 0.000 1.064 154 I HN 0.489 nan 8.210 nan 0.000 0.414 155 E N 1.115 121.019 120.200 -0.493 0.000 2.058 155 E HA -0.334 4.016 4.350 -0.000 0.000 0.194 155 E C 2.234 178.759 176.600 -0.126 0.000 0.997 155 E CA 1.629 57.923 56.400 -0.177 0.000 0.801 155 E CB -0.128 29.574 29.700 0.004 0.000 0.746 155 E HN 0.476 nan 8.360 nan 0.000 0.450 156 Q N -0.367 119.364 119.800 -0.114 0.000 2.135 156 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 156 Q C 1.933 177.878 176.000 -0.092 0.000 0.981 156 Q CA 1.347 57.106 55.803 -0.075 0.000 0.856 156 Q CB 0.129 28.836 28.738 -0.052 0.000 0.902 156 Q HN 0.331 nan 8.270 nan 0.000 0.425 157 Q N -1.085 118.629 119.800 -0.144 0.000 2.451 157 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 157 Q C 0.890 176.809 176.000 -0.134 0.000 0.947 157 Q CA 0.891 56.614 55.803 -0.134 0.000 0.937 157 Q CB 0.731 29.372 28.738 -0.162 0.000 1.025 157 Q HN 0.605 nan 8.270 nan 0.000 0.511 158 G N 0.457 109.169 108.800 -0.147 0.000 2.160 158 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.244 158 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.244 158 G C 0.679 175.485 174.900 -0.155 0.000 1.022 158 G CA 0.186 45.216 45.100 -0.115 0.000 0.741 158 G HN 0.501 nan 8.290 nan 0.000 0.508 159 G N -0.733 107.887 108.800 -0.301 0.000 2.985 159 G HA2 0.374 4.334 3.960 -0.000 0.000 0.209 159 G HA3 0.374 4.334 3.960 -0.000 0.000 0.209 159 G C 0.287 174.990 174.900 -0.329 0.000 1.165 159 G CA -0.119 44.776 45.100 -0.341 0.000 0.776 159 G HN 0.367 nan 8.290 nan 0.000 0.541 160 F N 1.774 121.644 119.950 -0.133 0.000 2.425 160 F HA 0.430 4.957 4.527 -0.000 0.000 0.354 160 F C 1.492 177.248 175.800 -0.073 0.000 1.162 160 F CA -1.579 56.346 58.000 -0.123 0.000 1.250 160 F CB 1.103 39.993 39.000 -0.182 0.000 1.579 160 F HN -0.015 nan 8.300 nan 0.000 0.589 161 G N 1.754 110.621 108.800 0.112 0.000 2.494 161 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.216 161 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.216 161 G C 0.741 175.674 174.900 0.055 0.000 1.140 161 G CA 0.033 45.168 45.100 0.058 0.000 0.801 161 G HN 0.222 nan 8.290 nan 0.000 0.536 162 L N 1.850 123.113 121.223 0.066 0.000 2.543 162 L HA 0.168 4.508 4.340 -0.000 0.000 0.285 162 L C -1.353 175.534 176.870 0.028 0.000 1.236 162 L CA -1.264 53.600 54.840 0.040 0.000 0.871 162 L CB 0.470 42.550 42.059 0.036 0.000 1.121 162 L HN 0.019 nan 8.230 nan 0.000 0.501 163 P HA 0.169 nan 4.420 nan 0.000 0.220 163 P C -0.731 176.575 177.300 0.010 0.000 1.778 163 P CA 0.070 63.179 63.100 0.015 0.000 0.912 163 P CB -0.110 31.598 31.700 0.013 0.000 1.861 164 L N 0.019 121.245 121.223 0.005 0.000 2.334 164 L HA 0.397 4.737 4.340 -0.000 0.000 0.273 164 L C 0.806 177.675 176.870 -0.002 0.000 1.013 164 L CA -0.893 53.945 54.840 -0.003 0.000 0.816 164 L CB 1.674 43.722 42.059 -0.018 0.000 1.278 164 L HN 0.029 nan 8.230 nan 0.000 0.431 165 D N 2.264 122.668 120.400 0.006 0.000 2.401 165 D HA 0.044 4.684 4.640 -0.000 0.000 0.254 165 D C 0.970 177.285 176.300 0.026 0.000 1.192 165 D CA 0.003 54.014 54.000 0.019 0.000 0.885 165 D CB 1.200 42.011 40.800 0.020 0.000 1.147 165 D HN 0.459 nan 8.370 nan 0.000 0.478 166 L N 3.608 124.861 121.223 0.051 0.000 2.046 166 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 166 L C 1.973 178.924 176.870 0.135 0.000 1.077 166 L CA 0.848 55.761 54.840 0.121 0.000 0.747 166 L CB -0.250 41.907 42.059 0.164 0.000 0.896 166 L HN 0.419 nan 8.230 nan 0.000 0.432 167 D N 0.183 120.643 120.400 0.100 0.000 2.123 167 D HA -0.188 4.451 4.640 -0.000 0.000 0.196 167 D C 2.239 178.613 176.300 0.125 0.000 0.992 167 D CA 1.224 55.293 54.000 0.115 0.000 0.833 167 D CB -0.048 40.813 40.800 0.101 0.000 0.954 167 D HN 0.179 nan 8.370 nan 0.000 0.455 168 I N 0.988 121.599 120.570 0.067 0.000 2.163 168 I HA -0.192 3.977 4.170 -0.000 0.000 0.240 168 I C 2.376 178.505 176.117 0.020 0.000 1.081 168 I CA 0.917 62.248 61.300 0.051 0.000 1.353 168 I CB -1.222 36.793 38.000 0.026 0.000 1.054 168 I HN -0.088 nan 8.210 nan 0.000 0.407 169 S N 1.298 116.993 115.700 -0.009 0.000 2.374 169 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 169 S C 1.994 176.493 174.600 -0.168 0.000 1.037 169 S CA 1.411 59.589 58.200 -0.036 0.000 1.024 169 S CB -0.653 62.543 63.200 -0.006 0.000 0.861 169 S HN 0.383 nan 8.310 nan 0.000 0.456 170 L N 1.670 122.619 121.223 -0.457 0.000 2.046 170 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 170 L C 2.077 178.600 176.870 -0.579 0.000 1.077 170 L CA 1.947 56.189 54.840 -0.996 0.000 0.747 170 L CB -0.723 40.504 42.059 -1.388 0.000 0.896 170 L HN 0.348 nan 8.230 nan 0.000 0.432 171 H N -1.617 117.367 119.070 -0.143 0.000 2.482 171 H HA 0.083 4.639 4.556 -0.000 0.000 0.286 171 H C 2.340 177.736 175.328 0.113 0.000 1.017 171 H CA 1.338 57.424 56.048 0.064 0.000 1.322 171 H CB 0.080 29.902 29.762 0.100 0.000 1.426 171 H HN 0.268 nan 8.280 nan 0.000 0.546 172 V N 1.533 121.509 119.914 0.104 0.000 2.295 172 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 172 V C 2.662 178.789 176.094 0.054 0.000 1.049 172 V CA 1.425 63.771 62.300 0.077 0.000 1.024 172 V CB -0.643 31.203 31.823 0.039 0.000 0.648 172 V HN 0.196 nan 8.190 nan 0.000 0.447 173 L N -0.200 121.017 121.223 -0.010 0.000 2.012 173 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 173 L C 2.222 179.099 176.870 0.012 0.000 1.073 173 L CA 1.924 56.755 54.840 -0.015 0.000 0.748 173 L CB -0.691 41.322 42.059 -0.078 0.000 0.891 173 L HN 0.214 nan 8.230 nan 0.000 0.431 174 L N -0.682 120.515 121.223 -0.043 0.000 2.042 174 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 174 L C 2.567 179.477 176.870 0.066 0.000 1.076 174 L CA 1.694 56.513 54.840 -0.035 0.000 0.749 174 L CB -0.680 41.227 42.059 -0.254 0.000 0.893 174 L HN 0.378 nan 8.230 nan 0.000 0.432 175 E N -0.533 119.774 120.200 0.179 0.000 2.085 175 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 175 E C 2.100 178.768 176.600 0.113 0.000 0.994 175 E CA 1.894 58.414 56.400 0.200 0.000 0.801 175 E CB -0.115 29.702 29.700 0.195 0.000 0.743 175 E HN 0.513 nan 8.360 nan 0.000 0.453 176 T N 0.922 115.539 114.554 0.105 0.000 2.737 176 T HA -0.151 4.199 4.350 -0.000 0.000 0.265 176 T C 1.513 176.267 174.700 0.089 0.000 1.038 176 T CA 0.974 63.123 62.100 0.082 0.000 1.144 176 T CB -0.453 68.463 68.868 0.080 0.000 0.866 176 T HN 0.147 nan 8.240 nan 0.000 0.434 177 F N 1.905 121.835 119.950 -0.033 0.000 2.065 177 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 177 F C 1.998 177.734 175.800 -0.107 0.000 1.112 177 F CA 1.036 59.005 58.000 -0.052 0.000 1.212 177 F CB -0.646 38.334 39.000 -0.033 0.000 0.975 177 F HN 0.077 nan 8.300 nan 0.000 0.476 178 I N 0.225 120.701 120.570 -0.157 0.000 2.163 178 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 178 I C 2.422 178.371 176.117 -0.280 0.000 1.085 178 I CA 1.731 62.827 61.300 -0.340 0.000 1.347 178 I CB -0.548 37.389 38.000 -0.105 0.000 1.044 178 I HN 0.109 nan 8.210 nan 0.000 0.408 179 K N 0.539 120.870 120.400 -0.114 0.000 2.103 179 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 179 K C 2.094 178.623 176.600 -0.119 0.000 1.048 179 K CA 1.513 57.756 56.287 -0.074 0.000 0.930 179 K CB -0.500 31.991 32.500 -0.016 0.000 0.716 179 K HN 0.480 nan 8.250 nan 0.000 0.444 180 G N 0.766 109.469 108.800 -0.162 0.000 2.484 180 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.218 180 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.218 180 G C 1.387 176.144 174.900 -0.238 0.000 1.130 180 G CA 0.308 45.310 45.100 -0.163 0.000 0.784 180 G HN 0.086 nan 8.290 nan 0.000 0.543 181 L N -0.508 120.481 121.223 -0.390 0.000 2.095 181 L HA 0.177 4.517 4.340 -0.000 0.000 0.204 181 L C 2.086 178.833 176.870 -0.205 0.000 1.080 181 L CA 0.284 54.889 54.840 -0.392 0.000 0.759 181 L CB -0.289 41.353 42.059 -0.695 0.000 0.914 181 L HN 0.046 nan 8.230 nan 0.000 0.439 182 R N 0.000 120.402 120.500 -0.163 0.000 2.786 182 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 182 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 182 R CB 0.000 30.314 30.300 0.023 0.000 0.687 182 R HN 0.000 nan 8.270 nan 0.000 0.535