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 3ezg_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMQTVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAIXAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 S N 2.549 118.245 115.700 -0.006 0.000 2.578 3 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 3 S C 0.102 174.701 174.600 -0.002 0.000 1.195 3 S CA -0.750 57.448 58.200 -0.002 0.000 1.050 3 S CB 0.900 64.101 63.200 0.002 0.000 1.012 3 S HN 0.594 nan 8.310 nan 0.000 0.511 4 K N 2.197 122.598 120.400 0.003 0.000 2.258 4 K HA 0.320 4.640 4.320 -0.000 0.000 0.264 4 K C -0.078 176.538 176.600 0.027 0.000 1.007 4 K CA 0.007 56.300 56.287 0.009 0.000 0.941 4 K CB 0.468 32.972 32.500 0.007 0.000 0.966 4 K HN 0.547 nan 8.250 nan 0.000 0.480 5 R N 0.200 120.731 120.500 0.051 0.000 2.599 5 R HA 0.593 4.932 4.340 -0.000 0.000 0.295 5 R C -0.891 175.531 176.300 0.204 0.000 0.963 5 R CA -0.773 55.400 56.100 0.122 0.000 0.883 5 R CB 2.087 32.435 30.300 0.080 0.000 1.171 5 R HN 0.662 nan 8.270 nan 0.000 0.450 6 A N 2.634 125.570 122.820 0.193 0.000 2.355 6 A HA 0.583 4.903 4.320 -0.000 0.000 0.317 6 A C -1.510 176.028 177.584 -0.078 0.000 1.094 6 A CA -0.655 51.427 52.037 0.076 0.000 0.764 6 A CB 1.335 20.336 19.000 0.002 0.000 1.230 6 A HN 0.533 nan 8.150 nan 0.000 0.448 7 L N 3.244 124.262 121.223 -0.343 0.000 2.287 7 L HA 0.658 4.998 4.340 -0.000 0.000 0.287 7 L C -1.028 175.688 176.870 -0.256 0.000 1.022 7 L CA -0.198 54.298 54.840 -0.574 0.000 0.814 7 L CB 1.562 43.013 42.059 -1.013 0.000 1.217 7 L HN 0.395 nan 8.230 nan 0.000 0.420 8 V N 6.930 126.740 119.914 -0.175 0.000 2.357 8 V HA 0.423 4.542 4.120 -0.000 0.000 0.284 8 V C 0.190 176.235 176.094 -0.082 0.000 1.018 8 V CA -0.463 61.784 62.300 -0.089 0.000 0.841 8 V CB 1.347 33.140 31.823 -0.050 0.000 0.991 8 V HN 0.579 nan 8.190 nan 0.000 0.437 9 I N 6.079 126.613 120.570 -0.059 0.000 2.304 9 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 9 I C -0.538 175.565 176.117 -0.023 0.000 1.018 9 I CA -0.455 60.817 61.300 -0.047 0.000 1.260 9 I CB 1.334 39.311 38.000 -0.039 0.000 1.390 9 I HN 0.382 nan 8.210 nan 0.000 0.475 10 L N 7.795 129.005 121.223 -0.023 0.000 2.294 10 L HA 0.743 5.083 4.340 -0.000 0.000 0.283 10 L C -0.164 176.700 176.870 -0.011 0.000 1.015 10 L CA -0.130 54.700 54.840 -0.016 0.000 0.831 10 L CB 0.935 42.983 42.059 -0.017 0.000 1.217 10 L HN 0.661 nan 8.230 nan 0.000 0.420 11 A N 4.553 127.369 122.820 -0.007 0.000 2.337 11 A HA 0.538 4.858 4.320 -0.000 0.000 0.331 11 A C -0.469 177.111 177.584 -0.007 0.000 1.137 11 A CA -0.858 51.176 52.037 -0.004 0.000 0.807 11 A CB 0.755 19.756 19.000 0.001 0.000 1.250 11 A HN 0.687 nan 8.150 nan 0.000 0.468 12 K N 0.370 120.766 120.400 -0.005 0.000 2.511 12 K HA 0.263 4.583 4.320 -0.000 0.000 0.280 12 K C 1.140 177.734 176.600 -0.010 0.000 1.008 12 K CA 1.559 57.841 56.287 -0.007 0.000 1.050 12 K CB -0.135 32.361 32.500 -0.005 0.000 0.889 12 K HN 1.824 nan 8.250 nan 0.000 0.484 13 G N 1.849 110.641 108.800 -0.013 0.000 2.159 13 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 13 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 13 G C 0.170 175.057 174.900 -0.022 0.000 0.977 13 G CA 0.127 45.217 45.100 -0.018 0.000 0.652 13 G HN 0.953 nan 8.290 nan 0.000 0.531 14 A N -0.074 122.734 122.820 -0.020 0.000 2.466 14 A HA 0.499 4.818 4.320 -0.000 0.000 0.238 14 A C 0.745 178.312 177.584 -0.028 0.000 1.074 14 A CA 0.236 52.259 52.037 -0.023 0.000 0.774 14 A CB 0.337 19.326 19.000 -0.018 0.000 1.015 14 A HN 0.320 nan 8.150 nan 0.000 0.498 15 E N 1.396 121.574 120.200 -0.036 0.000 2.220 15 E HA -0.004 4.346 4.350 -0.000 0.000 0.272 15 E C 1.160 177.741 176.600 -0.033 0.000 1.099 15 E CA -0.035 56.342 56.400 -0.039 0.000 0.907 15 E CB 0.482 30.151 29.700 -0.051 0.000 1.022 15 E HN 0.723 nan 8.360 nan 0.000 0.428 16 E N 4.931 125.115 120.200 -0.027 0.000 2.153 16 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 16 E C 1.437 178.019 176.600 -0.030 0.000 0.988 16 E CA 0.969 57.355 56.400 -0.024 0.000 0.811 16 E CB -0.239 29.450 29.700 -0.017 0.000 0.746 16 E HN 0.547 nan 8.360 nan 0.000 0.466 17 M N 0.606 120.185 119.600 -0.035 0.000 2.159 17 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 17 M C 2.144 178.401 176.300 -0.072 0.000 1.063 17 M CA 1.627 56.896 55.300 -0.052 0.000 1.110 17 M CB -0.283 32.290 32.600 -0.045 0.000 1.374 17 M HN 0.056 nan 8.290 nan 0.000 0.411 18 Q N -0.811 118.955 119.800 -0.058 0.000 2.472 18 Q HA -0.030 4.310 4.340 -0.000 0.000 0.208 18 Q C 1.563 177.557 176.000 -0.010 0.000 0.958 18 Q CA 0.927 56.701 55.803 -0.049 0.000 0.932 18 Q CB 0.078 28.770 28.738 -0.076 0.000 1.007 18 Q HN 0.481 nan 8.270 nan 0.000 0.508 19 T N -0.652 113.891 114.554 -0.019 0.000 2.904 19 T HA -0.013 4.337 4.350 -0.000 0.000 0.243 19 T C 1.930 176.619 174.700 -0.018 0.000 1.024 19 T CA 0.591 62.686 62.100 -0.008 0.000 1.158 19 T CB -0.022 68.838 68.868 -0.014 0.000 0.867 19 T HN -0.002 nan 8.240 nan 0.000 0.429 20 V N 1.647 121.542 119.914 -0.032 0.000 2.453 20 V HA -0.050 4.070 4.120 -0.000 0.000 0.247 20 V C 2.383 178.440 176.094 -0.061 0.000 1.048 20 V CA 1.262 63.541 62.300 -0.035 0.000 1.049 20 V CB -0.656 31.150 31.823 -0.028 0.000 0.672 20 V HN 0.423 nan 8.190 nan 0.000 0.457 21 I N 0.169 120.669 120.570 -0.118 0.000 2.142 21 I HA -0.160 4.010 4.170 -0.000 0.000 0.240 21 I C -0.167 175.870 176.117 -0.132 0.000 1.078 21 I CA 1.805 62.968 61.300 -0.227 0.000 1.343 21 I CB -1.402 36.300 38.000 -0.498 0.000 1.046 21 I HN 0.355 nan 8.210 nan 0.000 0.405 22 P HA -0.095 nan 4.420 nan 0.000 0.217 22 P C 1.976 179.257 177.300 -0.033 0.000 1.150 22 P CA 1.068 64.152 63.100 -0.028 0.000 0.832 22 P CB 0.063 31.792 31.700 0.049 0.000 0.787 23 V N 0.644 120.544 119.914 -0.023 0.000 2.287 23 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 23 V C 2.304 178.391 176.094 -0.010 0.000 1.053 23 V CA 2.351 64.640 62.300 -0.017 0.000 1.027 23 V CB -1.161 30.654 31.823 -0.014 0.000 0.646 23 V HN 0.189 nan 8.190 nan 0.000 0.447 24 D N 0.133 120.528 120.400 -0.009 0.000 2.084 24 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 24 D C 2.114 178.427 176.300 0.022 0.000 0.985 24 D CA 1.608 55.614 54.000 0.010 0.000 0.826 24 D CB -0.095 40.715 40.800 0.017 0.000 0.978 24 D HN 0.253 nan 8.370 nan 0.000 0.456 25 V N 0.998 120.926 119.914 0.022 0.000 2.343 25 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 25 V C 2.774 178.878 176.094 0.016 0.000 1.051 25 V CA 1.558 63.883 62.300 0.043 0.000 1.036 25 V CB -0.461 31.400 31.823 0.064 0.000 0.654 25 V HN 0.271 nan 8.190 nan 0.000 0.451 26 M N -0.876 118.720 119.600 -0.008 0.000 2.117 26 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 26 M C 2.451 178.750 176.300 -0.001 0.000 1.065 26 M CA 1.796 57.087 55.300 -0.015 0.000 1.114 26 M CB -0.467 32.114 32.600 -0.031 0.000 1.361 26 M HN 0.210 nan 8.290 nan 0.000 0.408 27 R N -0.173 120.329 120.500 0.005 0.000 2.096 27 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 27 R C 2.201 178.509 176.300 0.014 0.000 1.127 27 R CA 1.203 57.309 56.100 0.010 0.000 0.968 27 R CB -0.274 30.033 30.300 0.011 0.000 0.861 27 R HN 0.380 nan 8.270 nan 0.000 0.440 28 R N 0.177 120.688 120.500 0.019 0.000 2.120 28 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 28 R C 1.944 178.253 176.300 0.017 0.000 1.123 28 R CA 1.312 57.426 56.100 0.022 0.000 0.975 28 R CB -0.175 30.145 30.300 0.034 0.000 0.866 28 R HN 0.174 nan 8.270 nan 0.000 0.446 29 A N -0.005 122.822 122.820 0.013 0.000 2.238 29 A HA 0.201 4.520 4.320 -0.000 0.000 0.208 29 A C 1.401 178.988 177.584 0.005 0.000 1.177 29 A CA 0.711 52.752 52.037 0.007 0.000 0.804 29 A CB -0.163 18.838 19.000 0.002 0.000 0.823 29 A HN 0.442 nan 8.150 nan 0.000 0.482 30 G N -0.776 108.029 108.800 0.007 0.000 2.148 30 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.254 30 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.254 30 G C 0.131 175.035 174.900 0.008 0.000 0.981 30 G CA 0.328 45.432 45.100 0.007 0.000 0.670 30 G HN 0.490 nan 8.290 nan 0.000 0.528 31 I N 0.468 121.043 120.570 0.007 0.000 2.575 31 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 31 I C 0.820 176.949 176.117 0.020 0.000 1.085 31 I CA -0.105 61.202 61.300 0.012 0.000 1.403 31 I CB 0.790 38.794 38.000 0.005 0.000 1.409 31 I HN -0.014 nan 8.210 nan 0.000 0.557 32 K N 5.418 125.837 120.400 0.031 0.000 2.310 32 K HA 0.384 4.704 4.320 -0.000 0.000 0.290 32 K C -1.021 175.619 176.600 0.066 0.000 1.077 32 K CA -0.341 55.972 56.287 0.043 0.000 0.922 32 K CB 0.865 33.391 32.500 0.043 0.000 1.057 32 K HN 0.301 nan 8.250 nan 0.000 0.479 33 V N 2.950 122.892 119.914 0.046 0.000 2.435 33 V HA 0.235 4.355 4.120 -0.000 0.000 0.290 33 V C -0.013 176.100 176.094 0.032 0.000 1.030 33 V CA -0.706 61.613 62.300 0.032 0.000 0.881 33 V CB 1.784 33.611 31.823 0.005 0.000 0.983 33 V HN 0.697 nan 8.190 nan 0.000 0.445 34 T N 4.142 118.703 114.554 0.013 0.000 2.772 34 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 34 T C -0.242 174.421 174.700 -0.060 0.000 0.994 34 T CA -0.329 61.768 62.100 -0.004 0.000 0.951 34 T CB 1.393 70.280 68.868 0.032 0.000 0.933 34 T HN 0.349 nan 8.240 nan 0.000 0.447 35 V N 3.510 123.403 119.914 -0.035 0.000 2.372 35 V HA 0.578 4.698 4.120 -0.000 0.000 0.261 35 V C 0.471 176.542 176.094 -0.038 0.000 1.055 35 V CA -0.660 61.616 62.300 -0.039 0.000 0.930 35 V CB 0.266 32.076 31.823 -0.022 0.000 1.031 35 V HN 1.033 nan 8.190 nan 0.000 0.479 36 A N 4.257 127.044 122.820 -0.056 0.000 2.303 36 A HA 0.774 5.094 4.320 -0.000 0.000 0.320 36 A C 0.507 178.071 177.584 -0.033 0.000 1.192 36 A CA -0.230 51.780 52.037 -0.046 0.000 0.821 36 A CB 1.083 20.039 19.000 -0.073 0.000 1.188 36 A HN 0.916 nan 8.150 nan 0.000 0.492 37 G N 1.253 110.041 108.800 -0.020 0.000 2.333 37 G HA2 0.422 4.382 3.960 -0.000 0.000 0.290 37 G HA3 0.422 4.382 3.960 -0.000 0.000 0.290 37 G C 0.702 175.595 174.900 -0.012 0.000 1.150 37 G CA -0.329 44.763 45.100 -0.014 0.000 0.895 37 G HN 0.871 nan 8.290 nan 0.000 0.444 38 L N 3.452 124.669 121.223 -0.010 0.000 2.013 38 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 38 L C 2.647 179.516 176.870 -0.003 0.000 1.073 38 L CA 2.851 57.687 54.840 -0.006 0.000 0.753 38 L CB -0.204 41.855 42.059 -0.000 0.000 0.890 38 L HN 0.532 nan 8.230 nan 0.000 0.432 39 A N -1.723 121.095 122.820 -0.002 0.000 2.251 39 A HA 0.560 4.880 4.320 -0.000 0.000 0.209 39 A C 1.028 178.611 177.584 -0.000 0.000 1.187 39 A CA 0.597 52.634 52.037 -0.000 0.000 0.823 39 A CB -0.715 18.285 19.000 0.000 0.000 0.846 39 A HN 0.721 nan 8.150 nan 0.000 0.486 40 G N -1.038 107.761 108.800 -0.001 0.000 2.325 40 G HA2 0.042 4.002 3.960 -0.000 0.000 0.285 40 G HA3 0.042 4.002 3.960 -0.000 0.000 0.285 40 G C 0.050 174.950 174.900 -0.001 0.000 1.303 40 G CA -0.187 44.913 45.100 -0.000 0.000 0.970 40 G HN 0.024 nan 8.290 nan 0.000 0.490 41 K N 0.050 120.450 120.400 0.000 0.000 2.432 41 K HA 0.096 4.415 4.320 -0.000 0.000 0.196 41 K C 0.178 176.778 176.600 -0.000 0.000 1.038 41 K CA 0.541 56.829 56.287 0.001 0.000 0.986 41 K CB -0.016 32.485 32.500 0.002 0.000 0.782 41 K HN 0.416 nan 8.250 nan 0.000 0.485 42 D N 1.575 121.975 120.400 -0.000 0.000 2.357 42 D HA 0.100 4.740 4.640 -0.000 0.000 0.242 42 D C -2.343 173.956 176.300 -0.002 0.000 1.153 42 D CA -1.758 52.241 54.000 -0.001 0.000 0.918 42 D CB 0.271 41.071 40.800 -0.001 0.000 1.181 42 D HN -0.149 nan 8.370 nan 0.000 0.435 43 P HA 0.028 nan 4.420 nan 0.000 0.267 43 P C -0.682 176.616 177.300 -0.003 0.000 1.200 43 P CA -0.079 63.019 63.100 -0.002 0.000 0.772 43 P CB 0.596 32.294 31.700 -0.002 0.000 0.855 44 V N 3.287 123.198 119.914 -0.005 0.000 2.384 44 V HA 0.245 4.365 4.120 -0.000 0.000 0.287 44 V C 0.204 176.295 176.094 -0.006 0.000 1.020 44 V CA -0.476 61.820 62.300 -0.006 0.000 0.850 44 V CB 1.263 33.081 31.823 -0.007 0.000 0.987 44 V HN 0.474 nan 8.190 nan 0.000 0.436 45 Q N 3.473 123.270 119.800 -0.006 0.000 2.337 45 Q HA 0.278 4.617 4.340 -0.000 0.000 0.255 45 Q C -0.415 175.579 176.000 -0.009 0.000 0.997 45 Q CA -0.385 55.414 55.803 -0.007 0.000 0.925 45 Q CB 0.731 29.465 28.738 -0.006 0.000 1.212 45 Q HN 0.888 nan 8.270 nan 0.000 0.436 46 C N 1.534 120.827 119.300 -0.010 0.000 2.480 46 C HA 0.112 4.572 4.460 -0.000 0.000 0.344 46 C C 2.281 177.262 174.990 -0.015 0.000 1.380 46 C CA 0.063 59.073 59.018 -0.014 0.000 2.386 46 C CB 0.843 28.575 27.740 -0.014 0.000 2.210 46 C HN 1.070 nan 8.230 nan 0.000 0.640 47 S N 0.699 116.387 115.700 -0.020 0.000 2.383 47 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 47 S C 1.189 175.777 174.600 -0.020 0.000 1.030 47 S CA 1.401 59.587 58.200 -0.023 0.000 1.002 47 S CB -0.267 62.914 63.200 -0.031 0.000 0.829 47 S HN 0.738 nan 8.310 nan 0.000 0.467 48 R N 0.913 121.403 120.500 -0.017 0.000 2.694 48 R HA 0.335 4.675 4.340 -0.000 0.000 0.334 48 R C -0.412 175.882 176.300 -0.009 0.000 1.143 48 R CA 0.288 56.380 56.100 -0.013 0.000 1.073 48 R CB -0.333 29.960 30.300 -0.012 0.000 1.366 48 R HN 0.235 nan 8.270 nan 0.000 0.577 49 D N -1.791 118.603 120.400 -0.010 0.000 3.028 49 D HA -0.155 4.485 4.640 -0.000 0.000 0.207 49 D C -0.478 175.818 176.300 -0.006 0.000 1.100 49 D CA 0.820 54.816 54.000 -0.007 0.000 0.995 49 D CB -1.251 39.545 40.800 -0.006 0.000 1.108 49 D HN 0.063 nan 8.370 nan 0.000 0.421 50 V N 0.948 120.858 119.914 -0.006 0.000 2.655 50 V HA 0.143 4.262 4.120 -0.000 0.000 0.300 50 V C 0.993 177.084 176.094 -0.006 0.000 1.044 50 V CA -0.050 62.247 62.300 -0.005 0.000 1.095 50 V CB 1.642 33.462 31.823 -0.005 0.000 0.952 50 V HN -0.036 nan 8.190 nan 0.000 0.485 51 V N 7.007 126.918 119.914 -0.004 0.000 2.384 51 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 51 V C -0.078 176.014 176.094 -0.003 0.000 1.020 51 V CA -0.316 61.982 62.300 -0.004 0.000 0.850 51 V CB 1.424 33.245 31.823 -0.003 0.000 0.987 51 V HN 0.634 nan 8.190 nan 0.000 0.436 52 I N 4.209 124.776 120.570 -0.005 0.000 2.404 52 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 52 I C -0.149 175.966 176.117 -0.004 0.000 0.992 52 I CA -0.355 60.942 61.300 -0.005 0.000 1.149 52 I CB 1.798 39.794 38.000 -0.007 0.000 1.315 52 I HN 0.608 nan 8.210 nan 0.000 0.446 53 C N 9.073 128.371 119.300 -0.003 0.000 2.265 53 C HA 0.529 4.989 4.460 -0.000 0.000 0.332 53 C C -1.867 173.121 174.990 -0.003 0.000 1.248 53 C CA -1.647 57.369 59.018 -0.002 0.000 1.727 53 C CB -0.102 27.637 27.740 -0.000 0.000 2.348 53 C HN 0.520 nan 8.230 nan 0.000 0.519 54 P HA 0.200 nan 4.420 nan 0.000 0.272 54 P C 0.315 177.614 177.300 -0.002 0.000 1.230 54 P CA 0.182 63.278 63.100 -0.006 0.000 0.788 54 P CB 0.747 32.442 31.700 -0.008 0.000 0.949 55 D N -0.375 120.024 120.400 -0.002 0.000 2.178 55 D HA 0.077 4.717 4.640 -0.000 0.000 0.202 55 D C 0.747 177.051 176.300 0.007 0.000 0.974 55 D CA 1.382 55.385 54.000 0.004 0.000 0.841 55 D CB 0.111 40.915 40.800 0.008 0.000 0.953 55 D HN 0.519 nan 8.370 nan 0.000 0.478 56 A N -0.234 122.589 122.820 0.005 0.000 2.601 56 A HA 0.494 4.814 4.320 -0.000 0.000 0.291 56 A C -0.406 177.180 177.584 0.002 0.000 1.075 56 A CA -0.516 51.526 52.037 0.009 0.000 0.671 56 A CB 0.999 20.011 19.000 0.020 0.000 1.277 56 A HN 0.023 nan 8.150 nan 0.000 0.417 57 S N 0.014 115.717 115.700 0.005 0.000 2.593 57 S HA 0.327 4.796 4.470 -0.000 0.000 0.269 57 S C 1.048 175.648 174.600 0.000 0.000 1.334 57 S CA 0.143 58.343 58.200 0.001 0.000 1.015 57 S CB 0.627 63.829 63.200 0.004 0.000 0.912 57 S HN 1.654 nan 8.310 nan 0.000 0.541 58 L N 1.204 122.423 121.223 -0.007 0.000 2.083 58 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 58 L C 2.573 179.447 176.870 0.005 0.000 1.083 58 L CA 2.214 57.048 54.840 -0.011 0.000 0.752 58 L CB -1.136 40.913 42.059 -0.018 0.000 0.899 58 L HN 1.029 nan 8.230 nan 0.000 0.433 59 E N -0.793 119.411 120.200 0.007 0.000 2.058 59 E HA -0.271 4.078 4.350 -0.000 0.000 0.194 59 E C 1.611 178.224 176.600 0.022 0.000 0.997 59 E CA 1.745 58.152 56.400 0.011 0.000 0.801 59 E CB -0.023 29.681 29.700 0.007 0.000 0.746 59 E HN 0.558 nan 8.360 nan 0.000 0.450 60 D N -0.164 120.250 120.400 0.023 0.000 2.123 60 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 60 D C 1.802 178.135 176.300 0.055 0.000 0.976 60 D CA 1.233 55.251 54.000 0.031 0.000 0.831 60 D CB -0.326 40.488 40.800 0.024 0.000 0.974 60 D HN 0.288 nan 8.370 nan 0.000 0.469 61 A N 1.024 123.882 122.820 0.063 0.000 1.933 61 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 61 A C 2.065 179.772 177.584 0.205 0.000 1.175 61 A CA 1.639 53.751 52.037 0.126 0.000 0.628 61 A CB -0.487 18.544 19.000 0.052 0.000 0.814 61 A HN 0.161 nan 8.150 nan 0.000 0.444 62 K N 0.162 120.636 120.400 0.125 0.000 2.097 62 K HA -0.147 4.172 4.320 -0.000 0.000 0.206 62 K C 1.690 178.351 176.600 0.102 0.000 1.049 62 K CA 1.544 57.915 56.287 0.140 0.000 0.933 62 K CB -0.160 32.381 32.500 0.068 0.000 0.717 62 K HN 0.455 nan 8.250 nan 0.000 0.442 63 K N 0.250 120.688 120.400 0.064 0.000 2.362 63 K HA -0.083 4.237 4.320 -0.000 0.000 0.200 63 K C 0.962 177.569 176.600 0.011 0.000 1.046 63 K CA 0.768 57.073 56.287 0.029 0.000 0.952 63 K CB 0.187 32.699 32.500 0.021 0.000 0.753 63 K HN 0.206 nan 8.250 nan 0.000 0.466 64 E N 0.425 120.641 120.200 0.028 0.000 2.476 64 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 64 E C 0.896 177.365 176.600 -0.218 0.000 1.029 64 E CA -0.029 56.350 56.400 -0.036 0.000 0.896 64 E CB 0.696 30.411 29.700 0.024 0.000 1.012 64 E HN 0.260 nan 8.360 nan 0.000 0.475 65 G N 2.759 111.426 108.800 -0.222 0.000 2.508 65 G HA2 0.309 4.269 3.960 -0.000 0.000 0.278 65 G HA3 0.309 4.269 3.960 -0.000 0.000 0.278 65 G C -1.918 172.810 174.900 -0.288 0.000 1.389 65 G CA -0.650 44.149 45.100 -0.501 0.000 1.050 65 G HN -0.004 nan 8.290 nan 0.000 0.522 66 P HA 0.335 nan 4.420 nan 0.000 0.277 66 P C -1.560 175.510 177.300 -0.383 0.000 1.271 66 P CA -0.289 62.701 63.100 -0.182 0.000 0.795 66 P CB 0.733 32.403 31.700 -0.051 0.000 1.101 67 Y N -1.240 119.054 120.300 -0.010 0.000 2.468 67 Y HA 0.190 4.740 4.550 -0.001 0.000 0.342 67 Y C 1.642 177.535 175.900 -0.011 0.000 1.021 67 Y CA -0.343 57.751 58.100 -0.011 0.000 1.079 67 Y CB 1.188 39.642 38.460 -0.010 0.000 1.226 67 Y HN 0.283 nan 8.280 nan 0.000 0.460 68 D N 0.709 121.186 120.400 0.127 0.000 2.269 68 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 68 D C -0.291 176.047 176.300 0.062 0.000 0.963 68 D CA 1.205 55.244 54.000 0.066 0.000 0.864 68 D CB 0.734 41.556 40.800 0.037 0.000 0.936 68 D HN 0.183 nan 8.370 nan 0.000 0.505 69 V N 0.555 120.518 119.914 0.082 0.000 2.932 69 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 69 V C -1.443 174.665 176.094 0.022 0.000 1.147 69 V CA -0.721 61.599 62.300 0.034 0.000 0.951 69 V CB 2.625 34.438 31.823 -0.016 0.000 1.031 69 V HN -0.267 nan 8.190 nan 0.000 0.426 70 V N 6.520 126.437 119.914 0.005 0.000 2.417 70 V HA 0.575 4.695 4.120 -0.000 0.000 0.291 70 V C -0.317 175.773 176.094 -0.006 0.000 1.024 70 V CA -0.511 61.771 62.300 -0.031 0.000 0.861 70 V CB 1.697 33.510 31.823 -0.017 0.000 0.985 70 V HN 0.654 nan 8.190 nan 0.000 0.436 71 V N 6.553 126.458 119.914 -0.016 0.000 2.417 71 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 71 V C -0.256 175.874 176.094 0.059 0.000 1.024 71 V CA -0.518 61.811 62.300 0.048 0.000 0.861 71 V CB 1.735 33.575 31.823 0.029 0.000 0.985 71 V HN 0.647 nan 8.190 nan 0.000 0.436 72 L N 7.119 128.404 121.223 0.103 0.000 2.295 72 L HA 0.460 4.799 4.340 -0.000 0.000 0.281 72 L C -2.465 174.437 176.870 0.052 0.000 1.018 72 L CA -1.688 53.190 54.840 0.063 0.000 0.841 72 L CB 1.669 43.761 42.059 0.055 0.000 1.218 72 L HN 0.408 nan 8.230 nan 0.000 0.424 73 P HA 0.099 nan 4.420 nan 0.000 0.271 73 P C 0.250 177.524 177.300 -0.042 0.000 1.244 73 P CA -0.125 62.968 63.100 -0.012 0.000 0.793 73 P CB 0.809 32.505 31.700 -0.007 0.000 0.984 74 G N -0.914 107.842 108.800 -0.073 0.000 2.714 74 G HA2 0.545 4.505 3.960 -0.000 0.000 0.197 74 G HA3 0.545 4.505 3.960 -0.000 0.000 0.197 74 G C -0.100 174.766 174.900 -0.056 0.000 1.449 74 G CA -0.456 44.603 45.100 -0.068 0.000 1.065 74 G HN 0.833 nan 8.290 nan 0.000 0.575 75 G N -1.000 107.759 108.800 -0.067 0.000 3.307 75 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.686 75 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.686 75 G C 0.435 175.301 174.900 -0.057 0.000 0.983 75 G CA 0.268 45.330 45.100 -0.064 0.000 0.804 75 G HN 0.560 nan 8.290 nan 0.000 0.531 76 N N 0.649 119.309 118.700 -0.066 0.000 2.104 76 N HA -0.097 4.642 4.740 -0.000 0.000 0.190 76 N C 2.493 177.981 175.510 -0.036 0.000 1.024 76 N CA 1.593 54.611 53.050 -0.053 0.000 0.853 76 N CB -0.172 38.281 38.487 -0.058 0.000 1.008 76 N HN 0.493 nan 8.380 nan 0.000 0.424 77 L N 0.376 121.579 121.223 -0.033 0.000 2.109 77 L HA 0.061 4.400 4.340 -0.000 0.000 0.207 77 L C 2.381 179.241 176.870 -0.017 0.000 1.086 77 L CA 1.249 56.075 54.840 -0.023 0.000 0.760 77 L CB -1.170 40.876 42.059 -0.021 0.000 0.910 77 L HN 0.150 nan 8.230 nan 0.000 0.437 78 G N -0.870 107.918 108.800 -0.020 0.000 2.421 78 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 78 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 78 G C 1.725 176.620 174.900 -0.008 0.000 1.171 78 G CA 0.834 45.926 45.100 -0.014 0.000 0.775 78 G HN 0.471 nan 8.290 nan 0.000 0.543 79 A N 0.144 122.955 122.820 -0.015 0.000 1.933 79 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 79 A C 2.309 179.889 177.584 -0.007 0.000 1.175 79 A CA 2.269 54.300 52.037 -0.010 0.000 0.628 79 A CB -0.433 18.555 19.000 -0.020 0.000 0.814 79 A HN 0.426 nan 8.150 nan 0.000 0.444 80 Q N 0.447 120.240 119.800 -0.012 0.000 2.079 80 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 80 Q C 1.788 177.788 176.000 0.001 0.000 0.974 80 Q CA 2.009 57.806 55.803 -0.012 0.000 0.840 80 Q CB -0.317 28.413 28.738 -0.013 0.000 0.898 80 Q HN 0.652 nan 8.270 nan 0.000 0.430 81 N N -0.209 118.494 118.700 0.006 0.000 2.120 81 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 81 N C 1.696 177.230 175.510 0.039 0.000 1.024 81 N CA 1.247 54.308 53.050 0.017 0.000 0.852 81 N CB -0.229 38.264 38.487 0.010 0.000 1.003 81 N HN 0.310 nan 8.380 nan 0.000 0.424 82 L N 0.545 121.794 121.223 0.044 0.000 2.046 82 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 82 L C 2.181 179.155 176.870 0.173 0.000 1.077 82 L CA 0.903 55.797 54.840 0.090 0.000 0.747 82 L CB -0.414 41.689 42.059 0.072 0.000 0.896 82 L HN 0.065 nan 8.230 nan 0.000 0.432 83 S N -0.599 115.133 115.700 0.053 0.000 2.423 83 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 83 S C 1.651 176.219 174.600 -0.053 0.000 1.014 83 S CA 1.065 59.199 58.200 -0.109 0.000 0.965 83 S CB -0.143 62.981 63.200 -0.127 0.000 0.785 83 S HN 0.468 nan 8.310 nan 0.000 0.495 84 E N 0.764 120.993 120.200 0.048 0.000 2.474 84 E HA 0.123 4.473 4.350 -0.000 0.000 0.194 84 E C 0.288 176.952 176.600 0.107 0.000 1.041 84 E CA -0.164 56.273 56.400 0.061 0.000 0.874 84 E CB 0.351 30.069 29.700 0.031 0.000 0.914 84 E HN 0.175 nan 8.360 nan 0.000 0.498 85 S N 0.158 115.951 115.700 0.154 0.000 2.452 85 S HA 0.362 4.831 4.470 -0.000 0.000 0.284 85 S C 0.975 175.616 174.600 0.069 0.000 1.171 85 S CA -0.200 58.057 58.200 0.095 0.000 1.064 85 S CB 1.307 64.546 63.200 0.066 0.000 0.967 85 S HN 0.223 nan 8.310 nan 0.000 0.484 86 A N 5.296 128.135 122.820 0.031 0.000 1.972 86 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 86 A C 2.313 179.857 177.584 -0.067 0.000 1.169 86 A CA 1.693 53.722 52.037 -0.013 0.000 0.635 86 A CB -1.150 17.851 19.000 0.002 0.000 0.810 86 A HN 1.179 nan 8.150 nan 0.000 0.446 87 A N -0.533 122.260 122.820 -0.046 0.000 1.902 87 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 87 A C 2.202 179.730 177.584 -0.093 0.000 1.181 87 A CA 1.737 53.742 52.037 -0.053 0.000 0.623 87 A CB -0.839 18.145 19.000 -0.027 0.000 0.818 87 A HN 0.376 nan 8.150 nan 0.000 0.443 88 V N 0.242 120.088 119.914 -0.113 0.000 2.358 88 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 88 V C 2.498 178.369 176.094 -0.372 0.000 1.047 88 V CA 2.302 64.506 62.300 -0.161 0.000 1.035 88 V CB -0.671 31.119 31.823 -0.054 0.000 0.658 88 V HN 0.680 nan 8.190 nan 0.000 0.452 89 K N 0.266 120.268 120.400 -0.662 0.000 2.044 89 K HA -0.299 4.021 4.320 -0.000 0.000 0.210 89 K C 2.266 178.694 176.600 -0.287 0.000 1.049 89 K CA 2.323 58.173 56.287 -0.729 0.000 0.927 89 K CB -0.194 32.017 32.500 -0.482 0.000 0.713 89 K HN 0.621 nan 8.250 nan 0.000 0.443 90 E N 0.426 120.518 120.200 -0.180 0.000 2.072 90 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 90 E C 2.062 178.617 176.600 -0.075 0.000 0.985 90 E CA 1.232 57.574 56.400 -0.097 0.000 0.801 90 E CB -0.094 29.568 29.700 -0.064 0.000 0.750 90 E HN 0.380 nan 8.360 nan 0.000 0.452 91 I N 0.927 121.451 120.570 -0.077 0.000 2.226 91 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 91 I C 2.396 178.493 176.117 -0.033 0.000 1.100 91 I CA 0.947 62.224 61.300 -0.037 0.000 1.374 91 I CB -0.123 37.856 38.000 -0.034 0.000 1.057 91 I HN 0.216 nan 8.210 nan 0.000 0.413 92 L N 0.103 121.288 121.223 -0.064 0.000 2.093 92 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 92 L C 2.492 179.347 176.870 -0.026 0.000 1.085 92 L CA 1.339 56.160 54.840 -0.031 0.000 0.755 92 L CB -0.526 41.520 42.059 -0.022 0.000 0.904 92 L HN 0.146 nan 8.230 nan 0.000 0.435 93 K N 0.099 120.468 120.400 -0.050 0.000 2.057 93 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 93 K C 2.016 178.602 176.600 -0.024 0.000 1.050 93 K CA 1.306 57.569 56.287 -0.040 0.000 0.935 93 K CB -0.040 32.428 32.500 -0.054 0.000 0.715 93 K HN 0.330 nan 8.250 nan 0.000 0.439 94 E N 0.503 120.691 120.200 -0.020 0.000 2.077 94 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 94 E C 2.150 178.753 176.600 0.006 0.000 0.989 94 E CA 1.087 57.483 56.400 -0.006 0.000 0.800 94 E CB 0.046 29.746 29.700 -0.001 0.000 0.746 94 E HN 0.189 nan 8.360 nan 0.000 0.452 95 Q N 1.301 121.109 119.800 0.013 0.000 2.050 95 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 95 Q C 1.895 177.907 176.000 0.020 0.000 0.980 95 Q CA 1.754 57.573 55.803 0.026 0.000 0.840 95 Q CB -0.061 28.698 28.738 0.035 0.000 0.898 95 Q HN 0.252 nan 8.270 nan 0.000 0.424 96 E N -0.655 119.553 120.200 0.014 0.000 2.085 96 E HA -0.231 4.118 4.350 -0.000 0.000 0.194 96 E C 1.451 178.054 176.600 0.006 0.000 0.994 96 E CA 1.313 57.720 56.400 0.013 0.000 0.801 96 E CB -0.079 29.625 29.700 0.006 0.000 0.743 96 E HN 0.411 nan 8.360 nan 0.000 0.453 97 N N 0.689 119.388 118.700 -0.001 0.000 2.223 97 N HA -0.183 4.557 4.740 -0.000 0.000 0.185 97 N C 1.691 177.201 175.510 0.001 0.000 1.016 97 N CA 1.459 54.507 53.050 -0.003 0.000 0.863 97 N CB -0.330 38.152 38.487 -0.009 0.000 0.983 97 N HN 0.360 nan 8.380 nan 0.000 0.429 98 R N 1.020 121.523 120.500 0.005 0.000 2.334 98 R HA 0.202 4.542 4.340 -0.000 0.000 0.220 98 R C -0.265 176.040 176.300 0.009 0.000 0.917 98 R CA -0.029 56.075 56.100 0.005 0.000 1.073 98 R CB -0.070 30.233 30.300 0.005 0.000 1.056 98 R HN -0.119 nan 8.270 nan 0.000 0.506 99 K N 0.033 120.440 120.400 0.012 0.000 3.125 99 K HA -0.135 4.185 4.320 -0.000 0.000 0.268 99 K C -0.156 176.455 176.600 0.018 0.000 1.078 99 K CA 0.592 56.888 56.287 0.015 0.000 0.775 99 K CB -1.666 30.841 32.500 0.012 0.000 1.253 99 K HN 0.629 nan 8.250 nan 0.000 0.486 100 G N 0.452 109.265 108.800 0.022 0.000 2.410 100 G HA2 0.565 4.525 3.960 -0.000 0.000 0.330 100 G HA3 0.565 4.525 3.960 -0.000 0.000 0.330 100 G C -0.528 174.390 174.900 0.030 0.000 1.142 100 G CA -0.925 44.191 45.100 0.027 0.000 0.902 100 G HN 0.127 nan 8.290 nan 0.000 0.491 101 L N 0.767 122.006 121.223 0.027 0.000 2.453 101 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 101 L C -0.188 176.700 176.870 0.029 0.000 1.182 101 L CA 0.243 55.097 54.840 0.023 0.000 0.858 101 L CB 0.303 42.366 42.059 0.007 0.000 1.120 101 L HN 0.333 nan 8.230 nan 0.000 0.474 102 I N 4.851 125.444 120.570 0.038 0.000 2.465 102 I HA 0.636 4.806 4.170 -0.000 0.000 0.291 102 I C -0.454 175.704 176.117 0.067 0.000 1.014 102 I CA -0.586 60.743 61.300 0.050 0.000 1.093 102 I CB 1.795 39.831 38.000 0.060 0.000 1.267 102 I HN 0.750 nan 8.210 nan 0.000 0.431 103 A N 5.004 127.877 122.820 0.087 0.000 2.356 103 A HA 0.962 5.282 4.320 -0.000 0.000 0.310 103 A C -0.932 176.846 177.584 0.323 0.000 1.075 103 A CA -0.488 51.659 52.037 0.182 0.000 0.746 103 A CB 1.581 20.573 19.000 -0.012 0.000 1.221 103 A HN 0.824 nan 8.150 nan 0.000 0.443 104 A N 2.117 125.144 122.820 0.345 0.000 2.486 104 A HA 0.806 5.126 4.320 -0.000 0.000 0.300 104 A C -0.895 176.583 177.584 -0.176 0.000 1.048 104 A CA -0.326 51.784 52.037 0.121 0.000 0.696 104 A CB 0.947 19.976 19.000 0.049 0.000 1.278 104 A HN 1.476 nan 8.150 nan 0.000 0.405 108 G N 1.666 110.435 108.800 -0.051 0.000 2.503 108 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.221 108 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.221 108 G C -0.253 174.633 174.900 -0.022 0.000 1.131 108 G CA 1.855 46.934 45.100 -0.035 0.000 0.756 108 G HN 0.488 nan 8.290 nan 0.000 0.572 109 P HA -0.053 nan 4.420 nan 0.000 0.222 109 P C 2.151 179.423 177.300 -0.047 0.000 1.147 109 P CA 1.797 64.862 63.100 -0.058 0.000 0.790 109 P CB -0.277 31.360 31.700 -0.105 0.000 0.780 110 T N -3.398 111.142 114.554 -0.022 0.000 3.007 110 T HA -0.029 4.320 4.350 -0.000 0.000 0.270 110 T C 1.804 176.507 174.700 0.005 0.000 1.107 110 T CA 1.014 63.115 62.100 0.001 0.000 1.118 110 T CB -0.908 67.962 68.868 0.002 0.000 0.889 110 T HN 0.003 nan 8.240 nan 0.000 0.506 111 A N 1.547 124.369 122.820 0.003 0.000 1.969 111 A HA 0.242 4.562 4.320 -0.000 0.000 0.218 111 A C 2.359 179.977 177.584 0.057 0.000 1.169 111 A CA 0.920 52.954 52.037 -0.005 0.000 0.635 111 A CB -0.725 18.312 19.000 0.061 0.000 0.810 111 A HN 0.569 nan 8.150 nan 0.000 0.445 112 L N -1.013 120.272 121.223 0.104 0.000 2.046 112 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 112 L C 2.543 179.592 176.870 0.297 0.000 1.077 112 L CA 1.223 56.175 54.840 0.187 0.000 0.747 112 L CB -0.715 41.437 42.059 0.154 0.000 0.896 112 L HN 0.458 nan 8.230 nan 0.000 0.432 113 L N 0.619 122.029 121.223 0.312 0.000 1.989 113 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 113 L C 2.687 179.697 176.870 0.233 0.000 1.071 113 L CA 2.120 57.233 54.840 0.454 0.000 0.749 113 L CB -0.825 41.448 42.059 0.356 0.000 0.890 113 L HN 0.153 nan 8.230 nan 0.000 0.431 114 A N -1.547 121.285 122.820 0.020 0.000 1.940 114 A HA -0.235 4.084 4.320 -0.000 0.000 0.219 114 A C 1.876 179.340 177.584 -0.201 0.000 1.176 114 A CA 1.895 53.837 52.037 -0.159 0.000 0.631 114 A CB -0.882 17.894 19.000 -0.374 0.000 0.814 114 A HN 0.724 nan 8.150 nan 0.000 0.446 115 H N -0.771 118.328 119.070 0.047 0.000 2.529 115 H HA 0.221 4.777 4.556 0.000 0.000 0.277 115 H C -0.253 175.015 175.328 -0.101 0.000 1.004 115 H CA 0.419 56.460 56.048 -0.012 0.000 1.167 115 H CB -0.110 29.650 29.762 -0.003 0.000 1.445 115 H HN 0.662 nan 8.280 nan 0.000 0.554 116 E N 0.676 120.828 120.200 -0.080 0.000 2.389 116 E HA -0.156 4.193 4.350 -0.000 0.000 0.243 116 E C -0.545 175.696 176.600 -0.598 0.000 1.154 116 E CA 0.106 56.133 56.400 -0.623 0.000 0.723 116 E CB -1.060 28.275 29.700 -0.608 0.000 1.261 116 E HN 0.295 nan 8.360 nan 0.000 0.390 117 I N 0.365 120.839 120.570 -0.161 0.000 2.359 117 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 117 I C 1.617 177.845 176.117 0.185 0.000 0.987 117 I CA 0.858 62.154 61.300 -0.006 0.000 1.225 117 I CB 0.878 38.937 38.000 0.098 0.000 1.366 117 I HN 0.375 nan 8.210 nan 0.000 0.466 118 G N 5.634 114.515 108.800 0.135 0.000 2.160 118 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 118 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 118 G C 0.318 175.460 174.900 0.404 0.000 1.008 118 G CA -0.341 44.924 45.100 0.276 0.000 0.724 118 G HN 0.546 nan 8.290 nan 0.000 0.514 119 F N 0.021 119.944 119.950 -0.045 0.000 2.602 119 F HA 0.297 4.825 4.527 0.000 0.000 0.367 119 F C 1.799 177.543 175.800 -0.093 0.000 1.126 119 F CA 1.022 58.851 58.000 -0.285 0.000 1.321 119 F CB 0.789 39.624 39.000 -0.275 0.000 1.094 119 F HN 0.628 nan 8.300 nan 0.000 0.594 120 G N 1.903 110.735 108.800 0.054 0.000 2.175 120 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.244 120 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.244 120 G C -0.085 174.893 174.900 0.129 0.000 0.982 120 G CA -0.056 45.092 45.100 0.082 0.000 0.641 120 G HN 0.598 nan 8.290 nan 0.000 0.527 121 S N 0.170 116.004 115.700 0.224 0.000 2.610 121 S HA 0.539 5.009 4.470 -0.000 0.000 0.273 121 S C 0.348 175.081 174.600 0.221 0.000 1.274 121 S CA -0.441 57.894 58.200 0.226 0.000 1.023 121 S CB 1.795 65.158 63.200 0.272 0.000 0.962 121 S HN 0.442 nan 8.310 nan 0.000 0.523 122 K N 1.702 122.178 120.400 0.126 0.000 2.249 122 K HA 0.461 4.780 4.320 -0.000 0.000 0.280 122 K C -0.600 176.017 176.600 0.029 0.000 1.033 122 K CA -0.351 55.981 56.287 0.074 0.000 0.946 122 K CB 0.428 32.946 32.500 0.030 0.000 1.005 122 K HN 0.500 nan 8.250 nan 0.000 0.469 123 V N -0.602 119.287 119.914 -0.043 0.000 3.049 123 V HA 0.597 4.716 4.120 -0.000 0.000 0.309 123 V C -0.664 175.228 176.094 -0.336 0.000 1.148 123 V CA -0.819 61.396 62.300 -0.141 0.000 0.990 123 V CB 1.757 33.461 31.823 -0.198 0.000 1.039 123 V HN 0.762 nan 8.190 nan 0.000 0.430 124 T N 1.416 115.773 114.554 -0.329 0.000 2.926 124 T HA 0.935 5.285 4.350 -0.000 0.000 0.289 124 T C -0.220 174.359 174.700 -0.202 0.000 1.054 124 T CA 0.511 62.321 62.100 -0.484 0.000 1.015 124 T CB 1.817 70.465 68.868 -0.366 0.000 1.167 124 T HN 1.760 nan 8.240 nan 0.000 0.526 125 T N -0.787 113.735 114.554 -0.054 0.000 2.731 125 T HA 0.417 4.767 4.350 -0.000 0.000 0.300 125 T C -0.649 174.108 174.700 0.095 0.000 1.283 125 T CA -0.809 61.331 62.100 0.066 0.000 1.005 125 T CB 0.656 69.627 68.868 0.171 0.000 1.420 125 T HN 0.708 nan 8.240 nan 0.000 0.503 126 H N 1.480 120.558 119.070 0.013 0.000 2.972 126 H HA 0.147 4.703 4.556 -0.000 0.000 0.343 126 H C -1.721 173.646 175.328 0.064 0.000 1.054 126 H CA -0.723 55.335 56.048 0.017 0.000 1.412 126 H CB 1.271 31.025 29.762 -0.013 0.000 1.385 126 H HN 0.315 nan 8.280 nan 0.000 0.600 127 P HA -0.171 nan 4.420 nan 0.000 0.217 127 P C 1.671 179.045 177.300 0.123 0.000 1.151 127 P CA 1.299 64.399 63.100 0.001 0.000 0.849 127 P CB 0.132 31.770 31.700 -0.103 0.000 0.787 128 L N -1.931 119.512 121.223 0.367 0.000 2.465 128 L HA 0.004 4.344 4.340 -0.000 0.000 0.224 128 L C 2.094 179.017 176.870 0.088 0.000 1.145 128 L CA 0.853 55.806 54.840 0.188 0.000 0.834 128 L CB -0.684 41.459 42.059 0.140 0.000 0.944 128 L HN -0.047 nan 8.230 nan 0.000 0.451 129 A N -0.574 122.314 122.820 0.113 0.000 2.308 129 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 129 A C 2.227 179.822 177.584 0.018 0.000 1.216 129 A CA 0.084 52.152 52.037 0.052 0.000 0.864 129 A CB -0.088 18.951 19.000 0.065 0.000 0.902 129 A HN 0.244 nan 8.150 nan 0.000 0.499 130 K N 0.590 120.966 120.400 -0.040 0.000 2.009 130 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 130 K C 1.005 177.488 176.600 -0.194 0.000 1.049 130 K CA 2.017 58.154 56.287 -0.249 0.000 0.929 130 K CB -0.188 31.964 32.500 -0.580 0.000 0.714 130 K HN 0.312 nan 8.250 nan 0.000 0.440 131 D N 0.542 120.861 120.400 -0.135 0.000 2.144 131 D HA -0.171 4.468 4.640 -0.000 0.000 0.199 131 D C 1.795 178.066 176.300 -0.048 0.000 0.984 131 D CA 1.100 55.042 54.000 -0.096 0.000 0.834 131 D CB -0.084 40.673 40.800 -0.071 0.000 0.955 131 D HN 0.332 nan 8.370 nan 0.000 0.465 132 K N 0.034 120.419 120.400 -0.026 0.000 2.026 132 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 132 K C 2.054 178.672 176.600 0.030 0.000 1.048 132 K CA 1.015 57.304 56.287 0.003 0.000 0.929 132 K CB -0.127 32.375 32.500 0.003 0.000 0.713 132 K HN -0.056 nan 8.250 nan 0.000 0.439 133 M N 0.422 120.040 119.600 0.031 0.000 2.159 133 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 133 M C 1.482 177.864 176.300 0.137 0.000 1.063 133 M CA 1.480 56.823 55.300 0.072 0.000 1.110 133 M CB 0.051 32.686 32.600 0.058 0.000 1.374 133 M HN 0.161 nan 8.290 nan 0.000 0.411 134 M N -0.022 119.613 119.600 0.059 0.000 2.561 134 M HA 0.121 4.600 4.480 -0.000 0.000 0.238 134 M C 0.335 176.639 176.300 0.006 0.000 1.131 134 M CA 0.054 55.381 55.300 0.045 0.000 1.046 134 M CB -1.638 30.937 32.600 -0.042 0.000 1.532 134 M HN 0.197 nan 8.290 nan 0.000 0.497 135 N N 1.733 120.447 118.700 0.025 0.000 2.434 135 N HA 0.099 4.839 4.740 -0.000 0.000 0.268 135 N C 1.173 176.671 175.510 -0.020 0.000 1.256 135 N CA 1.575 54.628 53.050 0.004 0.000 0.914 135 N CB 0.360 38.866 38.487 0.032 0.000 1.088 135 N HN 0.569 nan 8.380 nan 0.000 0.478 136 G N 2.388 111.115 108.800 -0.122 0.000 2.217 136 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.246 136 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.246 136 G C 0.756 175.309 174.900 -0.578 0.000 0.990 136 G CA 0.290 45.193 45.100 -0.327 0.000 0.627 136 G HN 1.530 nan 8.290 nan 0.000 0.522 137 G N -0.495 108.093 108.800 -0.353 0.000 2.221 137 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 137 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 137 G C 0.619 175.276 174.900 -0.405 0.000 1.041 137 G CA 1.261 46.188 45.100 -0.289 0.000 0.807 137 G HN 0.972 nan 8.290 nan 0.000 0.502 138 H N -1.723 117.106 119.070 -0.400 0.000 2.548 138 H HA 0.193 4.749 4.556 0.000 0.000 0.268 138 H C 0.683 175.553 175.328 -0.763 0.000 0.975 138 H CA 1.062 56.625 56.048 -0.808 0.000 1.195 138 H CB 0.357 29.047 29.762 -1.787 0.000 1.397 138 H HN 0.635 nan 8.280 nan 0.000 0.572 139 Y N -0.514 119.742 120.300 -0.073 0.000 2.602 139 Y HA 0.336 4.885 4.550 -0.001 0.000 0.342 139 Y C 0.383 176.300 175.900 0.029 0.000 1.029 139 Y CA -0.992 57.117 58.100 0.015 0.000 1.080 139 Y CB 1.447 39.943 38.460 0.061 0.000 1.284 139 Y HN -0.306 nan 8.280 nan 0.000 0.485 140 T N 1.102 115.792 114.554 0.227 0.000 2.794 140 T HA 0.251 4.601 4.350 -0.000 0.000 0.280 140 T C -1.344 173.459 174.700 0.173 0.000 0.987 140 T CA -0.517 61.677 62.100 0.157 0.000 0.993 140 T CB 0.303 69.229 68.868 0.096 0.000 0.939 140 T HN 0.382 nan 8.240 nan 0.000 0.449 141 Y N 2.074 122.400 120.300 0.043 0.000 2.301 141 Y HA 0.518 5.068 4.550 -0.000 0.000 0.325 141 Y C 0.500 176.408 175.900 0.013 0.000 1.203 141 Y CA -0.086 58.027 58.100 0.022 0.000 1.255 141 Y CB 1.131 39.597 38.460 0.010 0.000 1.232 141 Y HN 0.594 nan 8.280 nan 0.000 0.501 142 S N 2.832 118.197 115.700 -0.558 0.000 2.536 142 S HA 0.353 4.823 4.470 -0.000 0.000 0.287 142 S C -0.325 174.006 174.600 -0.449 0.000 1.101 142 S CA -0.665 57.325 58.200 -0.350 0.000 0.950 142 S CB 1.161 64.206 63.200 -0.258 0.000 1.056 142 S HN 0.827 nan 8.310 nan 0.000 0.481 143 E N 1.764 121.872 120.200 -0.152 0.000 2.463 143 E HA 0.141 4.491 4.350 -0.000 0.000 0.193 143 E C -0.270 176.282 176.600 -0.081 0.000 1.041 143 E CA -0.258 56.094 56.400 -0.081 0.000 0.879 143 E CB 0.186 29.895 29.700 0.015 0.000 0.997 143 E HN 0.493 nan 8.360 nan 0.000 0.478 144 N N 1.300 119.942 118.700 -0.096 0.000 2.479 144 N HA 0.019 4.759 4.740 -0.000 0.000 0.257 144 N C 0.948 176.421 175.510 -0.063 0.000 1.232 144 N CA 0.276 53.289 53.050 -0.061 0.000 0.920 144 N CB 0.702 39.159 38.487 -0.049 0.000 1.105 144 N HN 0.113 nan 8.380 nan 0.000 0.444 145 R N 0.262 120.744 120.500 -0.031 0.000 2.096 145 R HA 0.022 4.362 4.340 -0.000 0.000 0.235 145 R C 0.038 176.335 176.300 -0.005 0.000 1.127 145 R CA 0.833 56.921 56.100 -0.020 0.000 0.968 145 R CB 0.178 30.480 30.300 0.003 0.000 0.861 145 R HN 0.275 nan 8.270 nan 0.000 0.440 146 V N 0.780 120.702 119.914 0.014 0.000 2.588 146 V HA 0.236 4.355 4.120 -0.000 0.000 0.304 146 V C -0.965 175.137 176.094 0.014 0.000 1.042 146 V CA -0.923 61.405 62.300 0.047 0.000 0.877 146 V CB 2.048 33.927 31.823 0.094 0.000 0.996 146 V HN -0.012 nan 8.190 nan 0.000 0.425 147 E N 3.463 123.668 120.200 0.008 0.000 2.210 147 E HA 0.573 4.923 4.350 -0.000 0.000 0.266 147 E C -0.974 175.638 176.600 0.019 0.000 0.883 147 E CA -0.635 55.758 56.400 -0.012 0.000 0.761 147 E CB 1.783 31.444 29.700 -0.065 0.000 1.156 147 E HN 0.607 nan 8.360 nan 0.000 0.412 148 K N 3.538 123.949 120.400 0.018 0.000 2.545 148 K HA 0.311 4.630 4.320 -0.000 0.000 0.252 148 K C -1.580 175.036 176.600 0.026 0.000 0.948 148 K CA -0.632 55.671 56.287 0.028 0.000 0.827 148 K CB 1.033 33.548 32.500 0.025 0.000 1.128 148 K HN 0.400 nan 8.250 nan 0.000 0.429 149 D N 3.886 124.308 120.400 0.037 0.000 2.458 149 D HA 0.319 4.959 4.640 -0.000 0.000 0.258 149 D C 0.729 177.058 176.300 0.047 0.000 1.134 149 D CA 0.838 54.864 54.000 0.043 0.000 0.915 149 D CB 0.848 41.681 40.800 0.055 0.000 1.028 149 D HN 0.855 nan 8.370 nan 0.000 0.508 150 G N 2.956 111.777 108.800 0.036 0.000 2.629 150 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.313 150 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.313 150 G C 0.900 175.821 174.900 0.035 0.000 1.217 150 G CA 0.485 45.605 45.100 0.034 0.000 0.994 150 G HN 0.523 nan 8.290 nan 0.000 0.549 151 L N 1.126 122.374 121.223 0.041 0.000 2.612 151 L HA 0.360 4.700 4.340 -0.000 0.000 0.230 151 L C 0.300 177.201 176.870 0.052 0.000 1.140 151 L CA -0.093 54.771 54.840 0.040 0.000 0.896 151 L CB -0.049 42.032 42.059 0.037 0.000 1.065 151 L HN 0.227 nan 8.230 nan 0.000 0.447 152 I N 1.424 122.032 120.570 0.063 0.000 2.382 152 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 152 I C -0.587 175.570 176.117 0.066 0.000 1.007 152 I CA -0.247 61.098 61.300 0.075 0.000 1.142 152 I CB 1.963 40.025 38.000 0.104 0.000 1.289 152 I HN -0.022 nan 8.210 nan 0.000 0.453 153 L N 7.913 129.183 121.223 0.078 0.000 2.325 153 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 153 L C -0.084 176.893 176.870 0.178 0.000 1.004 153 L CA -0.011 54.889 54.840 0.099 0.000 0.823 153 L CB 1.571 43.668 42.059 0.062 0.000 1.236 153 L HN 0.768 nan 8.230 nan 0.000 0.415 154 T N 0.523 115.157 114.554 0.132 0.000 2.916 154 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 154 T C -0.556 174.167 174.700 0.040 0.000 1.064 154 T CA -0.718 61.427 62.100 0.074 0.000 1.011 154 T CB 2.014 70.859 68.868 -0.038 0.000 1.152 154 T HN 0.520 nan 8.240 nan 0.000 0.510 155 S N -1.364 114.256 115.700 -0.133 0.000 2.643 155 S HA 0.494 4.964 4.470 -0.000 0.000 0.270 155 S C 0.170 174.648 174.600 -0.203 0.000 1.166 155 S CA -0.865 57.235 58.200 -0.167 0.000 0.815 155 S CB 1.684 64.773 63.200 -0.185 0.000 1.139 155 S HN 0.797 nan 8.310 nan 0.000 0.472 156 R N 0.224 120.637 120.500 -0.144 0.000 2.142 156 R HA 0.389 4.729 4.340 -0.000 0.000 0.204 156 R C 0.975 177.247 176.300 -0.046 0.000 1.059 156 R CA 0.576 56.617 56.100 -0.099 0.000 1.055 156 R CB 0.103 30.339 30.300 -0.107 0.000 0.976 156 R HN 0.646 nan 8.270 nan 0.000 0.483 157 G N -0.446 108.325 108.800 -0.047 0.000 2.548 157 G HA2 0.218 4.178 3.960 -0.000 0.000 0.301 157 G HA3 0.218 4.178 3.960 -0.000 0.000 0.301 157 G C -2.565 172.331 174.900 -0.005 0.000 1.349 157 G CA -0.882 44.246 45.100 0.047 0.000 0.792 157 G HN -0.315 nan 8.290 nan 0.000 0.481 158 P HA -0.062 nan 4.420 nan 0.000 0.216 158 P C 1.933 179.244 177.300 0.018 0.000 1.154 158 P CA 2.133 65.232 63.100 -0.001 0.000 0.865 158 P CB 0.126 31.836 31.700 0.017 0.000 0.789 159 G N -1.598 107.228 108.800 0.044 0.000 2.679 159 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.212 159 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.212 159 G C 1.059 176.009 174.900 0.083 0.000 1.137 159 G CA 1.181 46.325 45.100 0.073 0.000 0.787 159 G HN 0.397 nan 8.290 nan 0.000 0.534 160 T N -3.411 111.172 114.554 0.048 0.000 3.092 160 T HA 0.240 4.590 4.350 -0.000 0.000 0.258 160 T C 2.063 176.816 174.700 0.088 0.000 1.031 160 T CA 0.628 62.765 62.100 0.063 0.000 0.925 160 T CB 0.428 69.305 68.868 0.015 0.000 1.036 160 T HN -0.002 nan 8.240 nan 0.000 0.544 161 S N 1.074 116.798 115.700 0.040 0.000 2.383 161 S HA 0.094 4.564 4.470 -0.000 0.000 0.227 161 S C 1.215 175.830 174.600 0.026 0.000 1.026 161 S CA 0.863 59.069 58.200 0.011 0.000 0.981 161 S CB -0.501 62.612 63.200 -0.144 0.000 0.818 161 S HN 0.568 nan 8.310 nan 0.000 0.472 162 F N 1.840 121.849 119.950 0.098 0.000 2.146 162 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 162 F C 2.461 178.309 175.800 0.080 0.000 1.096 162 F CA 1.090 59.136 58.000 0.075 0.000 1.275 162 F CB -0.410 38.617 39.000 0.045 0.000 1.008 162 F HN 0.193 nan 8.300 nan 0.000 0.480 163 E N -0.289 120.072 120.200 0.267 0.000 2.077 163 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 163 E C 1.964 178.673 176.600 0.182 0.000 0.989 163 E CA 1.490 57.998 56.400 0.180 0.000 0.800 163 E CB -0.431 29.353 29.700 0.140 0.000 0.746 163 E HN 0.374 nan 8.360 nan 0.000 0.452 164 F N 1.575 121.542 119.950 0.028 0.000 2.069 164 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 164 F C 2.189 177.991 175.800 0.003 0.000 1.113 164 F CA 1.647 59.648 58.000 0.003 0.000 1.214 164 F CB -0.586 38.404 39.000 -0.017 0.000 0.978 164 F HN -0.030 nan 8.300 nan 0.000 0.474 165 A N 0.552 123.366 122.820 -0.011 0.000 1.902 165 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 165 A C 2.323 179.850 177.584 -0.095 0.000 1.181 165 A CA 1.832 53.780 52.037 -0.148 0.000 0.623 165 A CB -1.241 17.739 19.000 -0.034 0.000 0.818 165 A HN 0.512 nan 8.150 nan 0.000 0.443 166 L N -0.911 120.317 121.223 0.008 0.000 2.201 166 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 166 L C 3.007 179.864 176.870 -0.021 0.000 1.105 166 L CA 0.774 55.623 54.840 0.014 0.000 0.775 166 L CB -0.427 41.669 42.059 0.061 0.000 0.913 166 L HN 0.443 nan 8.230 nan 0.000 0.440 167 A N 0.388 123.187 122.820 -0.035 0.000 1.930 167 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 167 A C 2.194 179.721 177.584 -0.096 0.000 1.175 167 A CA 1.306 53.316 52.037 -0.046 0.000 0.627 167 A CB -0.531 18.460 19.000 -0.016 0.000 0.815 167 A HN 0.337 nan 8.150 nan 0.000 0.443 168 I N -0.487 119.970 120.570 -0.189 0.000 2.179 168 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 168 I C 2.345 178.399 176.117 -0.106 0.000 1.088 168 I CA 1.121 62.305 61.300 -0.192 0.000 1.357 168 I CB -0.414 37.400 38.000 -0.311 0.000 1.051 168 I HN 0.143 nan 8.210 nan 0.000 0.409 169 V N 0.853 120.716 119.914 -0.085 0.000 2.287 169 V HA -0.337 3.782 4.120 -0.000 0.000 0.248 169 V C 2.524 178.600 176.094 -0.031 0.000 1.053 169 V CA 2.352 64.625 62.300 -0.045 0.000 1.027 169 V CB -0.692 31.116 31.823 -0.025 0.000 0.646 169 V HN 0.515 nan 8.190 nan 0.000 0.447 170 E N 0.185 120.368 120.200 -0.028 0.000 2.077 170 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 170 E C 2.210 178.799 176.600 -0.018 0.000 0.989 170 E CA 1.376 57.766 56.400 -0.017 0.000 0.800 170 E CB -0.269 29.424 29.700 -0.011 0.000 0.746 170 E HN 0.567 nan 8.360 nan 0.000 0.452 171 A N 0.308 123.112 122.820 -0.028 0.000 1.933 171 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 171 A C 1.993 179.566 177.584 -0.018 0.000 1.175 171 A CA 1.155 53.179 52.037 -0.022 0.000 0.628 171 A CB -0.304 18.677 19.000 -0.030 0.000 0.814 171 A HN 0.291 nan 8.150 nan 0.000 0.444 172 L N -0.917 120.292 121.223 -0.023 0.000 2.221 172 L HA 0.125 4.465 4.340 -0.000 0.000 0.202 172 L C 1.331 178.195 176.870 -0.010 0.000 1.074 172 L CA 1.399 56.230 54.840 -0.015 0.000 0.795 172 L CB -0.424 41.625 42.059 -0.018 0.000 0.960 172 L HN 0.286 nan 8.230 nan 0.000 0.458 173 N N -0.895 117.798 118.700 -0.011 0.000 2.181 173 N HA 0.355 5.095 4.740 -0.000 0.000 0.207 173 N C 0.430 175.936 175.510 -0.006 0.000 1.182 173 N CA 0.818 53.864 53.050 -0.007 0.000 0.893 173 N CB 1.151 39.635 38.487 -0.006 0.000 1.032 173 N HN 0.220 nan 8.380 nan 0.000 0.513 174 G N 0.883 109.679 108.800 -0.007 0.000 2.662 174 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 174 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 174 G C 0.293 175.191 174.900 -0.003 0.000 1.271 174 G CA -0.396 44.702 45.100 -0.004 0.000 0.816 174 G HN 0.080 nan 8.290 nan 0.000 0.608 175 K N -0.219 120.180 120.400 -0.002 0.000 2.097 175 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 175 K C 2.349 178.950 176.600 0.001 0.000 1.049 175 K CA 1.909 58.196 56.287 -0.000 0.000 0.933 175 K CB -0.065 32.435 32.500 0.001 0.000 0.717 175 K HN 0.620 nan 8.250 nan 0.000 0.442 176 E N 0.263 120.463 120.200 0.000 0.000 2.031 176 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 176 E C 1.826 178.427 176.600 0.001 0.000 0.994 176 E CA 1.316 57.717 56.400 0.001 0.000 0.800 176 E CB 0.128 29.828 29.700 0.000 0.000 0.752 176 E HN 0.017 nan 8.360 nan 0.000 0.447 177 V N 1.310 121.225 119.914 0.001 0.000 2.332 177 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 177 V C 2.468 178.564 176.094 0.003 0.000 1.055 177 V CA 1.854 64.155 62.300 0.002 0.000 1.038 177 V CB -0.853 30.970 31.823 0.000 0.000 0.651 177 V HN 0.484 nan 8.190 nan 0.000 0.450 178 A N -0.018 122.804 122.820 0.003 0.000 1.908 178 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 178 A C 2.428 180.017 177.584 0.009 0.000 1.181 178 A CA 2.285 54.326 52.037 0.006 0.000 0.627 178 A CB -0.810 18.193 19.000 0.004 0.000 0.818 178 A HN 0.592 nan 8.150 nan 0.000 0.445 179 A N -0.824 122.000 122.820 0.005 0.000 1.902 179 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 179 A C 2.117 179.703 177.584 0.003 0.000 1.181 179 A CA 1.686 53.725 52.037 0.003 0.000 0.623 179 A CB -0.560 18.441 19.000 0.001 0.000 0.818 179 A HN 0.656 nan 8.150 nan 0.000 0.443 180 Q N -0.579 119.223 119.800 0.003 0.000 2.084 180 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 180 Q C 2.078 178.081 176.000 0.006 0.000 0.978 180 Q CA 1.614 57.419 55.803 0.003 0.000 0.844 180 Q CB -0.318 28.422 28.738 0.003 0.000 0.898 180 Q HN 0.476 nan 8.270 nan 0.000 0.426 181 V N 1.208 121.128 119.914 0.011 0.000 2.427 181 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 181 V C 2.226 178.332 176.094 0.019 0.000 1.051 181 V CA 1.784 64.095 62.300 0.019 0.000 1.048 181 V CB -0.453 31.384 31.823 0.025 0.000 0.666 181 V HN 0.314 nan 8.190 nan 0.000 0.456 182 K N 0.439 120.847 120.400 0.014 0.000 2.057 182 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 182 K C 2.213 178.803 176.600 -0.018 0.000 1.049 182 K CA 1.474 57.763 56.287 0.004 0.000 0.931 182 K CB -0.325 32.177 32.500 0.002 0.000 0.714 182 K HN 0.404 nan 8.250 nan 0.000 0.440 183 A N 1.664 124.476 122.820 -0.013 0.000 1.883 183 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 183 A C -0.527 177.042 177.584 -0.025 0.000 1.186 183 A CA 1.296 53.321 52.037 -0.020 0.000 0.624 183 A CB -1.529 17.463 19.000 -0.013 0.000 0.822 183 A HN 0.382 nan 8.150 nan 0.000 0.444 184 P HA 0.024 nan 4.420 nan 0.000 0.237 184 P C 0.966 178.251 177.300 -0.026 0.000 1.178 184 P CA 0.463 63.554 63.100 -0.015 0.000 0.766 184 P CB -0.044 31.655 31.700 -0.002 0.000 0.876 185 L N -1.576 119.620 121.223 -0.045 0.000 2.313 185 L HA -0.023 4.317 4.340 -0.000 0.000 0.214 185 L C 0.474 177.261 176.870 -0.138 0.000 1.119 185 L CA 0.175 54.961 54.840 -0.091 0.000 0.809 185 L CB -0.533 41.440 42.059 -0.142 0.000 0.933 185 L HN -0.247 nan 8.230 nan 0.000 0.449 186 V N -0.156 119.693 119.914 -0.109 0.000 5.925 186 V HA -0.259 3.861 4.120 -0.000 0.000 0.321 186 V C 0.251 176.252 176.094 -0.154 0.000 0.499 186 V CA 0.274 62.511 62.300 -0.104 0.000 0.667 186 V CB -2.533 29.244 31.823 -0.076 0.000 0.336 186 V HN 0.223 nan 8.190 nan 0.000 1.132 187 L N 0.267 121.384 121.223 -0.176 0.000 2.439 187 L HA 0.436 4.775 4.340 -0.000 0.000 0.261 187 L C 0.764 177.570 176.870 -0.107 0.000 1.153 187 L CA 0.102 54.827 54.840 -0.192 0.000 0.808 187 L CB 0.929 42.865 42.059 -0.204 0.000 1.126 187 L HN 0.371 nan 8.230 nan 0.000 0.460 188 K N 0.000 120.350 120.400 -0.083 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 188 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 188 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543