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 1y9i_1_C DATA FIRST_RESID 6 DATA SEQUENCE KQSALESKAR SWLIERGVEI DDIAELVLFL QQKYHPGLEL DICRQNVEHV DATA SEQUENCE LRKREVQNAV LTGIQLDVXA EKGELVQPLQ NIISADEGLY GVDEILALSI DATA SEQUENCE VNVYGSIGFT NYGYIDKVKP GILAKLNEHD GIAVHTFLDD IVGAIAAAAA DATA SEQUENCE SRLAHSYHD 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.603 176.600 0.004 0.000 0.988 6 K CA 0.000 56.289 56.287 0.003 0.000 0.838 6 K CB 0.000 32.501 32.500 0.002 0.000 1.064 7 Q N 1.772 121.574 119.800 0.003 0.000 2.337 7 Q HA 0.348 4.688 4.340 -0.001 0.000 0.266 7 Q C -0.773 175.230 176.000 0.004 0.000 1.023 7 Q CA -0.570 55.237 55.803 0.006 0.000 0.829 7 Q CB 2.313 31.055 28.738 0.006 0.000 1.306 7 Q HN 0.231 nan 8.270 nan 0.000 0.449 8 S N 0.744 116.448 115.700 0.006 0.000 2.589 8 S HA 0.230 4.699 4.470 -0.001 0.000 0.265 8 S C 1.071 175.672 174.600 0.002 0.000 1.342 8 S CA 0.044 58.247 58.200 0.004 0.000 1.005 8 S CB 1.186 64.390 63.200 0.007 0.000 0.909 8 S HN 0.761 nan 8.310 nan 0.000 0.555 9 A N 1.130 123.948 122.820 -0.003 0.000 1.933 9 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 9 A C 2.032 179.613 177.584 -0.005 0.000 1.175 9 A CA 1.569 53.600 52.037 -0.011 0.000 0.628 9 A CB -1.015 17.975 19.000 -0.017 0.000 0.814 9 A HN 0.953 nan 8.150 nan 0.000 0.444 10 L N 0.090 121.316 121.223 0.005 0.000 1.994 10 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 10 L C 2.281 179.169 176.870 0.031 0.000 1.071 10 L CA 2.801 57.651 54.840 0.018 0.000 0.745 10 L CB -0.758 41.314 42.059 0.021 0.000 0.892 10 L HN 0.597 nan 8.230 nan 0.000 0.431 11 E N -1.287 118.929 120.200 0.027 0.000 2.077 11 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 11 E C 2.273 178.894 176.600 0.035 0.000 0.989 11 E CA 1.292 57.712 56.400 0.034 0.000 0.800 11 E CB -0.200 29.516 29.700 0.028 0.000 0.746 11 E HN 0.577 nan 8.360 nan 0.000 0.452 12 S N 0.093 115.806 115.700 0.020 0.000 2.370 12 S HA -0.210 4.260 4.470 -0.001 0.000 0.226 12 S C 1.923 176.534 174.600 0.019 0.000 1.033 12 S CA 1.817 60.026 58.200 0.015 0.000 1.011 12 S CB -0.193 63.007 63.200 -0.001 0.000 0.852 12 S HN 0.110 nan 8.310 nan 0.000 0.457 13 K N 1.480 121.886 120.400 0.010 0.000 2.057 13 K HA 0.210 4.529 4.320 -0.001 0.000 0.206 13 K C 2.014 178.676 176.600 0.103 0.000 1.050 13 K CA 1.456 57.742 56.287 -0.001 0.000 0.935 13 K CB -0.963 31.505 32.500 -0.053 0.000 0.715 13 K HN 0.316 nan 8.250 nan 0.000 0.439 14 A N 0.946 123.840 122.820 0.122 0.000 1.877 14 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 14 A C 2.167 179.844 177.584 0.155 0.000 1.186 14 A CA 1.750 53.888 52.037 0.170 0.000 0.620 14 A CB -0.501 18.569 19.000 0.117 0.000 0.822 14 A HN 0.359 nan 8.150 nan 0.000 0.443 15 R N 0.068 120.630 120.500 0.103 0.000 2.081 15 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 15 R C 2.666 179.026 176.300 0.102 0.000 1.131 15 R CA 1.771 57.922 56.100 0.087 0.000 0.960 15 R CB -0.413 29.920 30.300 0.056 0.000 0.856 15 R HN 0.728 nan 8.270 nan 0.000 0.436 16 S N -0.376 115.383 115.700 0.098 0.000 2.406 16 S HA -0.137 4.333 4.470 -0.001 0.000 0.228 16 S C 1.673 176.387 174.600 0.190 0.000 1.020 16 S CA 0.345 58.603 58.200 0.097 0.000 0.965 16 S CB -0.308 62.914 63.200 0.036 0.000 0.798 16 S HN 0.421 nan 8.310 nan 0.000 0.488 17 W N 2.103 123.413 121.300 0.017 0.000 2.418 17 W HA 0.271 4.931 4.660 -0.001 0.000 0.292 17 W C 1.949 178.487 176.519 0.031 0.000 1.213 17 W CA -0.131 57.227 57.345 0.022 0.000 1.283 17 W CB -0.851 28.621 29.460 0.020 0.000 1.119 17 W HN 0.302 nan 8.180 nan 0.000 0.542 18 L N -0.317 121.041 121.223 0.225 0.000 2.017 18 L HA -0.269 4.071 4.340 -0.001 0.000 0.208 18 L C 2.402 179.326 176.870 0.090 0.000 1.073 18 L CA 1.460 56.362 54.840 0.103 0.000 0.745 18 L CB -0.848 41.261 42.059 0.083 0.000 0.894 18 L HN -0.166 nan 8.230 nan 0.000 0.432 19 I N -0.380 120.252 120.570 0.104 0.000 2.179 19 I HA -0.317 3.852 4.170 -0.001 0.000 0.242 19 I C 2.582 178.755 176.117 0.094 0.000 1.088 19 I CA 1.465 62.812 61.300 0.079 0.000 1.357 19 I CB -0.297 37.745 38.000 0.070 0.000 1.051 19 I HN 0.343 nan 8.210 nan 0.000 0.409 20 E N 0.962 121.250 120.200 0.147 0.000 2.153 20 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 20 E C 1.980 178.670 176.600 0.150 0.000 0.988 20 E CA 0.916 57.416 56.400 0.167 0.000 0.811 20 E CB 0.175 30.033 29.700 0.263 0.000 0.746 20 E HN 0.254 nan 8.360 nan 0.000 0.466 21 R N -0.850 119.726 120.500 0.128 0.000 2.313 21 R HA 0.084 4.424 4.340 -0.001 0.000 0.199 21 R C 1.180 177.518 176.300 0.064 0.000 0.958 21 R CA 0.827 56.986 56.100 0.098 0.000 1.047 21 R CB 0.493 30.814 30.300 0.034 0.000 0.955 21 R HN 0.358 nan 8.270 nan 0.000 0.481 22 G N 0.004 108.828 108.800 0.039 0.000 2.148 22 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.203 22 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.203 22 G C -0.223 174.661 174.900 -0.026 0.000 0.993 22 G CA -0.092 45.009 45.100 0.002 0.000 0.661 22 G HN 0.108 nan 8.290 nan 0.000 0.518 23 V N 1.484 121.390 119.914 -0.013 0.000 2.378 23 V HA 0.591 4.711 4.120 -0.001 0.000 0.288 23 V C -0.121 175.979 176.094 0.010 0.000 1.016 23 V CA -1.113 61.178 62.300 -0.016 0.000 0.840 23 V CB 1.690 33.499 31.823 -0.023 0.000 0.994 23 V HN 0.264 nan 8.190 nan 0.000 0.431 24 E N 3.220 123.425 120.200 0.008 0.000 2.250 24 E HA 0.423 4.773 4.350 -0.001 0.000 0.269 24 E C 0.955 177.567 176.600 0.020 0.000 1.018 24 E CA -0.760 55.651 56.400 0.017 0.000 0.873 24 E CB 1.871 31.580 29.700 0.014 0.000 1.134 24 E HN 0.325 nan 8.360 nan 0.000 0.403 25 I N 1.249 121.834 120.570 0.024 0.000 2.194 25 I HA -0.279 3.890 4.170 -0.001 0.000 0.246 25 I C 1.293 177.427 176.117 0.027 0.000 1.093 25 I CA 1.476 62.793 61.300 0.028 0.000 1.355 25 I CB -0.824 37.191 38.000 0.024 0.000 1.046 25 I HN 0.445 nan 8.210 nan 0.000 0.413 26 D N 0.947 121.360 120.400 0.023 0.000 2.178 26 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 26 D C 1.824 178.137 176.300 0.022 0.000 0.980 26 D CA 0.956 54.971 54.000 0.024 0.000 0.842 26 D CB -0.184 40.628 40.800 0.020 0.000 0.948 26 D HN 0.336 nan 8.370 nan 0.000 0.472 27 D N -0.051 120.357 120.400 0.014 0.000 2.144 27 D HA -0.089 4.550 4.640 -0.001 0.000 0.199 27 D C 2.182 178.490 176.300 0.013 0.000 0.984 27 D CA 0.631 54.634 54.000 0.004 0.000 0.834 27 D CB -0.017 40.778 40.800 -0.010 0.000 0.955 27 D HN 0.324 nan 8.370 nan 0.000 0.465 28 I N 1.061 121.646 120.570 0.026 0.000 2.406 28 I HA -0.126 4.044 4.170 -0.001 0.000 0.249 28 I C 2.561 178.713 176.117 0.059 0.000 1.122 28 I CA 0.528 61.854 61.300 0.043 0.000 1.431 28 I CB -0.247 37.784 38.000 0.051 0.000 1.087 28 I HN -0.121 nan 8.210 nan 0.000 0.424 29 A N 0.920 123.772 122.820 0.055 0.000 1.940 29 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 29 A C 2.212 179.843 177.584 0.077 0.000 1.176 29 A CA 1.548 53.624 52.037 0.065 0.000 0.631 29 A CB -0.507 18.524 19.000 0.053 0.000 0.814 29 A HN 0.432 nan 8.150 nan 0.000 0.446 30 E N -0.094 120.144 120.200 0.064 0.000 2.153 30 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 30 E C 1.941 178.605 176.600 0.108 0.000 0.988 30 E CA 1.013 57.457 56.400 0.074 0.000 0.811 30 E CB -0.315 29.410 29.700 0.041 0.000 0.746 30 E HN 0.676 nan 8.360 nan 0.000 0.466 31 L N 0.608 121.884 121.223 0.088 0.000 2.093 31 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 31 L C 2.534 179.530 176.870 0.211 0.000 1.085 31 L CA 0.656 55.567 54.840 0.119 0.000 0.755 31 L CB -0.441 41.663 42.059 0.076 0.000 0.904 31 L HN 0.002 nan 8.230 nan 0.000 0.435 32 V N -0.027 119.986 119.914 0.164 0.000 2.295 32 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 32 V C 2.415 178.616 176.094 0.178 0.000 1.049 32 V CA 1.623 64.023 62.300 0.167 0.000 1.024 32 V CB -0.438 31.464 31.823 0.131 0.000 0.648 32 V HN 0.310 nan 8.190 nan 0.000 0.447 33 L N -0.282 121.041 121.223 0.166 0.000 2.042 33 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 33 L C 2.166 179.135 176.870 0.165 0.000 1.076 33 L CA 2.082 57.013 54.840 0.151 0.000 0.749 33 L CB -0.767 41.371 42.059 0.132 0.000 0.893 33 L HN 0.362 nan 8.230 nan 0.000 0.432 34 F N -0.885 119.099 119.950 0.057 0.000 2.216 34 F HA -0.169 4.357 4.527 -0.001 0.000 0.300 34 F C 1.897 177.734 175.800 0.063 0.000 1.085 34 F CA 1.522 59.554 58.000 0.052 0.000 1.326 34 F CB -0.046 38.988 39.000 0.056 0.000 1.027 34 F HN 0.057 nan 8.300 nan 0.000 0.497 35 L N -0.754 120.573 121.223 0.174 0.000 2.249 35 L HA -0.035 4.305 4.340 -0.001 0.000 0.207 35 L C 1.933 178.816 176.870 0.022 0.000 1.090 35 L CA 0.571 55.468 54.840 0.095 0.000 0.802 35 L CB -0.373 41.817 42.059 0.219 0.000 0.947 35 L HN 0.073 nan 8.230 nan 0.000 0.453 36 Q N -0.201 119.639 119.800 0.067 0.000 2.281 36 Q HA -0.030 4.310 4.340 -0.001 0.000 0.215 36 Q C 1.869 177.871 176.000 0.003 0.000 0.867 36 Q CA 0.190 56.054 55.803 0.103 0.000 0.940 36 Q CB 0.742 29.620 28.738 0.233 0.000 1.111 36 Q HN 0.541 nan 8.270 nan 0.000 0.513 37 Q N 1.178 120.945 119.800 -0.054 0.000 2.291 37 Q HA -0.141 4.199 4.340 -0.001 0.000 0.205 37 Q C 1.531 177.406 176.000 -0.208 0.000 0.970 37 Q CA 1.458 57.217 55.803 -0.073 0.000 0.876 37 Q CB -0.455 28.253 28.738 -0.049 0.000 0.935 37 Q HN 0.280 nan 8.270 nan 0.000 0.455 38 K N -1.109 119.064 120.400 -0.378 0.000 2.362 38 K HA -0.132 4.188 4.320 -0.001 0.000 0.200 38 K C 0.409 176.583 176.600 -0.711 0.000 1.046 38 K CA 1.295 57.231 56.287 -0.585 0.000 0.952 38 K CB -0.157 31.855 32.500 -0.813 0.000 0.753 38 K HN 0.320 nan 8.250 nan 0.000 0.466 39 Y N -0.145 119.923 120.300 -0.387 0.000 2.426 39 Y HA 0.226 4.776 4.550 -0.000 0.000 0.249 39 Y C 0.098 175.478 175.900 -0.867 0.000 1.103 39 Y CA -0.496 57.224 58.100 -0.633 0.000 1.256 39 Y CB 0.674 38.638 38.460 -0.827 0.000 1.208 39 Y HN 0.101 nan 8.280 nan 0.000 0.519 40 H N -0.969 118.049 119.070 -0.087 0.000 2.538 40 H HA 0.267 4.823 4.556 -0.000 0.000 0.239 40 H C -2.273 173.036 175.328 -0.033 0.000 1.401 40 H CA -2.139 53.842 56.048 -0.110 0.000 1.499 40 H CB 1.097 30.713 29.762 -0.245 0.000 1.624 40 H HN 0.040 nan 8.280 nan 0.000 0.524 41 P HA -0.177 nan 4.420 nan 0.000 0.218 41 P C 1.798 179.136 177.300 0.063 0.000 1.154 41 P CA 1.924 65.041 63.100 0.029 0.000 0.872 41 P CB 0.139 31.847 31.700 0.013 0.000 0.790 42 G N -1.321 107.536 108.800 0.094 0.000 2.848 42 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.208 42 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.208 42 G C 0.366 175.335 174.900 0.114 0.000 1.152 42 G CA -0.266 44.890 45.100 0.094 0.000 0.789 42 G HN 0.223 nan 8.290 nan 0.000 0.531 43 L N 1.487 122.803 121.223 0.156 0.000 2.601 43 L HA 0.143 4.482 4.340 -0.001 0.000 0.277 43 L C 0.091 177.028 176.870 0.111 0.000 1.219 43 L CA 0.026 54.968 54.840 0.169 0.000 0.915 43 L CB 0.200 42.385 42.059 0.210 0.000 1.160 43 L HN 0.176 nan 8.230 nan 0.000 0.494 44 E N 3.673 123.928 120.200 0.092 0.000 2.222 44 E HA 0.109 4.458 4.350 -0.001 0.000 0.267 44 E C 0.556 177.196 176.600 0.067 0.000 0.963 44 E CA -0.796 55.644 56.400 0.068 0.000 0.837 44 E CB 1.792 31.521 29.700 0.049 0.000 1.183 44 E HN 0.685 nan 8.360 nan 0.000 0.403 45 L N 2.090 123.348 121.223 0.058 0.000 2.127 45 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 45 L C 1.763 178.661 176.870 0.047 0.000 1.089 45 L CA 1.880 56.754 54.840 0.056 0.000 0.757 45 L CB -0.326 41.761 42.059 0.048 0.000 0.899 45 L HN 0.680 nan 8.230 nan 0.000 0.434 46 D N -0.325 120.098 120.400 0.038 0.000 2.104 46 D HA -0.223 4.417 4.640 -0.001 0.000 0.194 46 D C 2.064 178.382 176.300 0.029 0.000 0.994 46 D CA 1.623 55.640 54.000 0.028 0.000 0.830 46 D CB 0.123 40.936 40.800 0.021 0.000 0.959 46 D HN 0.346 nan 8.370 nan 0.000 0.452 47 I N 1.045 121.635 120.570 0.034 0.000 2.315 47 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 47 I C 2.798 178.946 176.117 0.051 0.000 1.117 47 I CA 0.439 61.758 61.300 0.032 0.000 1.404 47 I CB -1.480 36.533 38.000 0.022 0.000 1.071 47 I HN 0.221 nan 8.210 nan 0.000 0.419 48 C N 0.644 119.983 119.300 0.065 0.000 2.429 48 C HA -0.108 4.351 4.460 -0.001 0.000 0.277 48 C C 2.937 177.964 174.990 0.061 0.000 1.262 48 C CA 0.433 59.496 59.018 0.075 0.000 1.733 48 C CB -1.027 26.765 27.740 0.086 0.000 2.010 48 C HN 0.447 nan 8.230 nan 0.000 0.483 49 R N 0.467 120.996 120.500 0.047 0.000 2.081 49 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 49 R C 2.349 178.663 176.300 0.022 0.000 1.131 49 R CA 1.406 57.526 56.100 0.034 0.000 0.960 49 R CB -0.423 29.890 30.300 0.023 0.000 0.856 49 R HN 0.672 nan 8.270 nan 0.000 0.436 50 Q N 0.186 119.999 119.800 0.021 0.000 2.061 50 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 50 Q C 1.865 177.900 176.000 0.058 0.000 0.984 50 Q CA 1.332 57.138 55.803 0.006 0.000 0.846 50 Q CB -0.115 28.644 28.738 0.035 0.000 0.902 50 Q HN 0.385 nan 8.270 nan 0.000 0.421 51 N N -0.210 118.554 118.700 0.105 0.000 2.244 51 N HA -0.105 4.635 4.740 -0.001 0.000 0.183 51 N C 1.814 177.391 175.510 0.112 0.000 1.016 51 N CA 0.911 54.041 53.050 0.133 0.000 0.866 51 N CB 0.100 38.620 38.487 0.056 0.000 0.980 51 N HN 0.070 nan 8.380 nan 0.000 0.430 52 V N 2.103 122.064 119.914 0.079 0.000 2.427 52 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 52 V C 2.260 178.399 176.094 0.074 0.000 1.051 52 V CA 1.382 63.731 62.300 0.081 0.000 1.048 52 V CB -0.305 31.556 31.823 0.065 0.000 0.666 52 V HN 0.199 nan 8.190 nan 0.000 0.456 53 E N -0.589 119.625 120.200 0.023 0.000 2.058 53 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 53 E C 2.208 178.801 176.600 -0.012 0.000 0.997 53 E CA 1.336 57.718 56.400 -0.031 0.000 0.801 53 E CB -0.441 29.186 29.700 -0.123 0.000 0.746 53 E HN 0.654 nan 8.360 nan 0.000 0.450 54 H N 0.204 119.317 119.070 0.072 0.000 2.387 54 H HA -0.070 4.485 4.556 -0.001 0.000 0.299 54 H C 2.339 177.764 175.328 0.162 0.000 1.099 54 H CA 1.159 57.270 56.048 0.105 0.000 1.315 54 H CB -0.177 29.647 29.762 0.105 0.000 1.380 54 H HN -0.009 nan 8.280 nan 0.000 0.513 55 V N 1.236 121.332 119.914 0.302 0.000 2.358 55 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 55 V C 2.772 178.969 176.094 0.171 0.000 1.047 55 V CA 1.246 63.722 62.300 0.294 0.000 1.035 55 V CB -0.589 31.390 31.823 0.261 0.000 0.658 55 V HN 0.266 nan 8.190 nan 0.000 0.452 56 L N -0.420 120.878 121.223 0.126 0.000 2.353 56 L HA -0.103 4.237 4.340 -0.001 0.000 0.220 56 L C 2.519 179.433 176.870 0.075 0.000 1.133 56 L CA 1.173 56.066 54.840 0.087 0.000 0.798 56 L CB -0.518 41.581 42.059 0.067 0.000 0.922 56 L HN 0.272 nan 8.230 nan 0.000 0.445 57 R N 0.081 120.632 120.500 0.085 0.000 2.299 57 R HA 0.039 4.379 4.340 -0.001 0.000 0.197 57 R C 0.259 176.597 176.300 0.064 0.000 0.971 57 R CA 0.226 56.368 56.100 0.070 0.000 1.030 57 R CB 0.014 30.361 30.300 0.080 0.000 0.932 57 R HN 0.299 nan 8.270 nan 0.000 0.477 58 K N 1.299 121.739 120.400 0.066 0.000 2.297 58 K HA 0.098 4.418 4.320 -0.001 0.000 0.286 58 K C 0.805 177.419 176.600 0.023 0.000 1.053 58 K CA -0.211 56.095 56.287 0.031 0.000 0.940 58 K CB 1.413 33.915 32.500 0.002 0.000 1.019 58 K HN -0.019 nan 8.250 nan 0.000 0.475 59 R N 2.359 122.867 120.500 0.012 0.000 2.117 59 R HA -0.249 4.091 4.340 -0.001 0.000 0.243 59 R C 1.554 177.860 176.300 0.011 0.000 1.143 59 R CA 1.979 58.087 56.100 0.013 0.000 0.968 59 R CB 0.098 30.402 30.300 0.006 0.000 0.863 59 R HN 0.664 nan 8.270 nan 0.000 0.444 60 E N -0.276 119.923 120.200 -0.002 0.000 2.118 60 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 60 E C 1.806 178.412 176.600 0.010 0.000 0.992 60 E CA 1.576 57.974 56.400 -0.003 0.000 0.804 60 E CB 0.044 29.730 29.700 -0.022 0.000 0.741 60 E HN 0.211 nan 8.360 nan 0.000 0.458 61 V N 0.450 120.374 119.914 0.018 0.000 2.379 61 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 61 V C 2.260 178.381 176.094 0.045 0.000 1.044 61 V CA 2.019 64.340 62.300 0.036 0.000 1.036 61 V CB -0.571 31.285 31.823 0.054 0.000 0.664 61 V HN 0.301 nan 8.190 nan 0.000 0.453 62 Q N 0.143 119.970 119.800 0.046 0.000 2.084 62 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 62 Q C 2.229 178.263 176.000 0.057 0.000 0.978 62 Q CA 1.714 57.551 55.803 0.057 0.000 0.844 62 Q CB -0.291 28.477 28.738 0.051 0.000 0.898 62 Q HN 0.601 nan 8.270 nan 0.000 0.426 63 N N 0.494 119.218 118.700 0.040 0.000 2.120 63 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 63 N C 1.627 177.156 175.510 0.032 0.000 1.024 63 N CA 1.462 54.533 53.050 0.035 0.000 0.852 63 N CB -0.366 38.133 38.487 0.022 0.000 1.003 63 N HN 0.274 nan 8.380 nan 0.000 0.424 64 A N 0.710 123.547 122.820 0.029 0.000 1.898 64 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 64 A C 2.545 180.144 177.584 0.025 0.000 1.181 64 A CA 1.177 53.229 52.037 0.026 0.000 0.620 64 A CB -0.759 18.259 19.000 0.030 0.000 0.819 64 A HN 0.093 nan 8.150 nan 0.000 0.442 65 V N -0.334 119.604 119.914 0.040 0.000 2.255 65 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 65 V C 2.529 178.639 176.094 0.027 0.000 1.051 65 V CA 2.039 64.362 62.300 0.038 0.000 1.018 65 V CB -0.789 31.075 31.823 0.069 0.000 0.641 65 V HN 0.490 nan 8.190 nan 0.000 0.445 66 L N -0.127 121.158 121.223 0.103 0.000 2.017 66 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 66 L C 2.635 179.559 176.870 0.091 0.000 1.073 66 L CA 2.489 57.456 54.840 0.212 0.000 0.745 66 L CB -1.168 41.022 42.059 0.218 0.000 0.894 66 L HN 0.369 nan 8.230 nan 0.000 0.432 67 T N -1.177 113.381 114.554 0.007 0.000 2.708 67 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 67 T C 1.783 176.327 174.700 -0.260 0.000 1.037 67 T CA 1.265 63.315 62.100 -0.083 0.000 1.146 67 T CB -0.823 68.000 68.868 -0.074 0.000 0.865 67 T HN 0.521 nan 8.240 nan 0.000 0.435 68 G N 1.324 109.971 108.800 -0.255 0.000 2.421 68 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.216 68 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.216 68 G C 1.546 176.234 174.900 -0.353 0.000 1.171 68 G CA 0.480 45.346 45.100 -0.390 0.000 0.775 68 G HN 0.486 nan 8.290 nan 0.000 0.543 69 I N 0.395 120.750 120.570 -0.358 0.000 2.286 69 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 69 I C 2.823 178.520 176.117 -0.701 0.000 1.115 69 I CA 1.391 62.321 61.300 -0.616 0.000 1.392 69 I CB -0.186 37.176 38.000 -1.063 0.000 1.065 69 I HN 0.203 nan 8.210 nan 0.000 0.418 70 Q N 1.456 120.933 119.800 -0.537 0.000 2.096 70 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 70 Q C 2.087 178.006 176.000 -0.134 0.000 0.982 70 Q CA 1.920 57.648 55.803 -0.126 0.000 0.850 70 Q CB -0.385 28.418 28.738 0.108 0.000 0.901 70 Q HN 0.506 nan 8.270 nan 0.000 0.422 71 L N 0.057 121.125 121.223 -0.257 0.000 2.093 71 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 71 L C 1.930 178.745 176.870 -0.092 0.000 1.085 71 L CA 1.196 55.904 54.840 -0.220 0.000 0.755 71 L CB -0.487 41.266 42.059 -0.509 0.000 0.904 71 L HN 0.225 nan 8.230 nan 0.000 0.435 72 D N -0.255 120.090 120.400 -0.091 0.000 2.117 72 D HA -0.074 4.565 4.640 -0.001 0.000 0.197 72 D C 1.302 177.547 176.300 -0.093 0.000 0.987 72 D CA 0.686 54.664 54.000 -0.036 0.000 0.829 72 D CB -0.201 40.562 40.800 -0.061 0.000 0.961 72 D HN -0.016 nan 8.370 nan 0.000 0.460 76 E N 0.831 121.003 120.200 -0.047 0.000 2.153 76 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 76 E C 1.265 177.848 176.600 -0.028 0.000 0.988 76 E CA 1.465 57.832 56.400 -0.055 0.000 0.811 76 E CB -0.082 29.570 29.700 -0.079 0.000 0.746 76 E HN 0.591 nan 8.360 nan 0.000 0.466 77 K N -0.862 119.530 120.400 -0.013 0.000 2.404 77 K HA 0.128 4.448 4.320 -0.001 0.000 0.194 77 K C 0.633 177.231 176.600 -0.004 0.000 1.023 77 K CA 0.401 56.687 56.287 -0.002 0.000 1.094 77 K CB 0.760 33.268 32.500 0.012 0.000 0.841 77 K HN 0.241 nan 8.250 nan 0.000 0.523 78 G N 2.445 111.239 108.800 -0.010 0.000 2.305 78 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.287 78 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.287 78 G C 0.220 175.117 174.900 -0.005 0.000 1.036 78 G CA 0.498 45.592 45.100 -0.010 0.000 0.887 78 G HN 0.508 nan 8.290 nan 0.000 0.505 79 E N -1.038 119.161 120.200 -0.002 0.000 2.472 79 E HA 0.239 4.589 4.350 -0.001 0.000 0.196 79 E C 1.349 177.949 176.600 0.001 0.000 1.033 79 E CA -0.234 56.167 56.400 0.002 0.000 0.886 79 E CB 0.396 30.101 29.700 0.008 0.000 0.944 79 E HN 0.612 nan 8.360 nan 0.000 0.492 80 L N 1.816 123.037 121.223 -0.004 0.000 2.439 80 L HA 0.174 4.513 4.340 -0.001 0.000 0.261 80 L C 0.607 177.474 176.870 -0.004 0.000 1.153 80 L CA -0.892 53.946 54.840 -0.004 0.000 0.808 80 L CB 0.643 42.697 42.059 -0.009 0.000 1.126 80 L HN -0.081 nan 8.230 nan 0.000 0.460 81 V N -0.630 119.283 119.914 -0.001 0.000 2.924 81 V HA 0.181 4.301 4.120 -0.001 0.000 0.305 81 V C 0.121 176.212 176.094 -0.005 0.000 1.073 81 V CA -0.892 61.408 62.300 -0.000 0.000 1.098 81 V CB 0.717 32.543 31.823 0.005 0.000 1.000 81 V HN 0.661 nan 8.190 nan 0.000 0.484 82 Q N 3.831 123.628 119.800 -0.005 0.000 2.299 82 Q HA 0.380 4.719 4.340 -0.001 0.000 0.246 82 Q C -1.490 174.507 176.000 -0.004 0.000 0.935 82 Q CA -1.504 54.294 55.803 -0.009 0.000 0.887 82 Q CB 1.189 29.923 28.738 -0.008 0.000 1.223 82 Q HN 0.800 nan 8.270 nan 0.000 0.439 83 P HA 0.011 nan 4.420 nan 0.000 0.255 83 P C 1.054 178.331 177.300 -0.038 0.000 1.248 83 P CA 0.077 63.166 63.100 -0.017 0.000 0.807 83 P CB 0.420 32.114 31.700 -0.010 0.000 1.150 84 L N 1.132 122.335 121.223 -0.032 0.000 2.043 84 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 84 L C 2.640 179.456 176.870 -0.089 0.000 1.075 84 L CA 2.091 56.892 54.840 -0.065 0.000 0.752 84 L CB -1.244 40.804 42.059 -0.018 0.000 0.891 84 L HN -0.066 nan 8.230 nan 0.000 0.432 85 Q N -0.169 119.600 119.800 -0.051 0.000 2.045 85 Q HA -0.249 4.090 4.340 -0.001 0.000 0.206 85 Q C 1.988 177.951 176.000 -0.061 0.000 0.991 85 Q CA 2.430 58.205 55.803 -0.047 0.000 0.851 85 Q CB -0.425 28.296 28.738 -0.028 0.000 0.911 85 Q HN 0.578 nan 8.270 nan 0.000 0.418 86 N N -0.300 118.366 118.700 -0.057 0.000 2.216 86 N HA -0.041 4.699 4.740 -0.001 0.000 0.183 86 N C 1.822 177.282 175.510 -0.083 0.000 1.017 86 N CA 1.257 54.274 53.050 -0.055 0.000 0.861 86 N CB -0.196 38.269 38.487 -0.037 0.000 0.986 86 N HN 0.357 nan 8.380 nan 0.000 0.428 87 I N 0.905 121.401 120.570 -0.124 0.000 2.142 87 I HA -0.232 3.938 4.170 -0.001 0.000 0.240 87 I C 1.990 177.935 176.117 -0.287 0.000 1.078 87 I CA 1.097 62.278 61.300 -0.198 0.000 1.343 87 I CB -0.146 37.693 38.000 -0.268 0.000 1.046 87 I HN 0.043 nan 8.210 nan 0.000 0.405 88 I N 0.273 120.653 120.570 -0.316 0.000 2.286 88 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 88 I C 2.784 178.839 176.117 -0.103 0.000 1.104 88 I CA 1.481 62.631 61.300 -0.250 0.000 1.397 88 I CB -0.350 37.578 38.000 -0.119 0.000 1.072 88 I HN 0.305 nan 8.210 nan 0.000 0.417 89 S N 1.452 117.105 115.700 -0.077 0.000 2.382 89 S HA -0.132 4.338 4.470 -0.001 0.000 0.228 89 S C 2.009 176.595 174.600 -0.024 0.000 1.027 89 S CA 1.016 59.187 58.200 -0.049 0.000 0.991 89 S CB -0.419 62.756 63.200 -0.042 0.000 0.823 89 S HN 0.392 nan 8.310 nan 0.000 0.469 90 A N 0.799 123.604 122.820 -0.024 0.000 2.251 90 A HA 0.272 4.592 4.320 -0.001 0.000 0.209 90 A C 0.837 178.451 177.584 0.050 0.000 1.187 90 A CA 0.629 52.676 52.037 0.017 0.000 0.823 90 A CB -0.671 18.325 19.000 -0.006 0.000 0.846 90 A HN 0.530 nan 8.150 nan 0.000 0.486 91 D N 0.652 121.062 120.400 0.018 0.000 2.697 91 D HA -0.124 4.516 4.640 -0.001 0.000 0.238 91 D C -0.516 175.810 176.300 0.044 0.000 1.152 91 D CA 0.599 54.628 54.000 0.048 0.000 0.666 91 D CB -1.302 39.604 40.800 0.177 0.000 1.037 91 D HN 0.461 nan 8.370 nan 0.000 0.423 92 E N -0.428 119.777 120.200 0.009 0.000 2.529 92 E HA 0.166 4.516 4.350 -0.001 0.000 0.259 92 E C 1.686 178.322 176.600 0.060 0.000 0.966 92 E CA 0.857 57.273 56.400 0.026 0.000 0.937 92 E CB 0.361 30.073 29.700 0.019 0.000 0.923 92 E HN 0.483 nan 8.360 nan 0.000 0.468 93 G N 3.310 112.127 108.800 0.029 0.000 2.448 93 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.219 93 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.219 93 G C 1.220 176.140 174.900 0.032 0.000 1.127 93 G CA 0.242 45.354 45.100 0.020 0.000 0.766 93 G HN 0.454 nan 8.290 nan 0.000 0.552 94 L N -0.740 120.513 121.223 0.050 0.000 2.591 94 L HA 0.270 4.610 4.340 -0.001 0.000 0.228 94 L C 0.466 177.388 176.870 0.086 0.000 1.133 94 L CA -0.491 54.379 54.840 0.049 0.000 0.880 94 L CB 0.014 42.097 42.059 0.041 0.000 1.033 94 L HN 0.183 nan 8.230 nan 0.000 0.450 95 Y N 0.601 120.882 120.300 -0.032 0.000 2.383 95 Y HA 0.425 4.975 4.550 -0.001 0.000 0.344 95 Y C 1.034 176.898 175.900 -0.061 0.000 0.986 95 Y CA -0.981 57.096 58.100 -0.038 0.000 1.175 95 Y CB 1.345 39.778 38.460 -0.045 0.000 1.152 95 Y HN -0.074 nan 8.280 nan 0.000 0.511 96 G N 3.960 112.511 108.800 -0.415 0.000 3.651 96 G HA2 0.090 4.050 3.960 -0.001 0.000 0.279 96 G HA3 0.090 4.050 3.960 -0.001 0.000 0.279 96 G C 0.767 175.414 174.900 -0.423 0.000 1.024 96 G CA 0.165 45.065 45.100 -0.333 0.000 0.813 96 G HN 0.633 nan 8.290 nan 0.000 0.518 97 V N 1.818 121.260 119.914 -0.786 0.000 2.515 97 V HA -0.145 3.975 4.120 -0.001 0.000 0.250 97 V C 2.716 178.701 176.094 -0.183 0.000 1.058 97 V CA 2.126 64.170 62.300 -0.426 0.000 1.064 97 V CB -0.148 31.447 31.823 -0.380 0.000 0.675 97 V HN 0.583 nan 8.190 nan 0.000 0.461 98 D N 0.448 120.570 120.400 -0.464 0.000 2.144 98 D HA -0.225 4.414 4.640 -0.001 0.000 0.200 98 D C 1.771 178.010 176.300 -0.101 0.000 0.978 98 D CA 1.223 54.953 54.000 -0.449 0.000 0.833 98 D CB -0.208 40.077 40.800 -0.857 0.000 0.961 98 D HN 0.440 nan 8.370 nan 0.000 0.470 99 E N 0.215 120.358 120.200 -0.096 0.000 2.152 99 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 99 E C 2.211 178.797 176.600 -0.024 0.000 0.983 99 E CA 0.133 56.547 56.400 0.023 0.000 0.818 99 E CB -0.054 29.668 29.700 0.037 0.000 0.758 99 E HN 0.254 nan 8.360 nan 0.000 0.467 100 I N 0.326 120.864 120.570 -0.052 0.000 2.202 100 I HA -0.186 3.984 4.170 -0.001 0.000 0.242 100 I C 2.145 178.250 176.117 -0.021 0.000 1.091 100 I CA 0.861 62.133 61.300 -0.047 0.000 1.368 100 I CB -0.726 37.244 38.000 -0.050 0.000 1.058 100 I HN 0.215 nan 8.210 nan 0.000 0.410 101 L N 1.344 122.589 121.223 0.036 0.000 2.046 101 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 101 L C 2.580 179.455 176.870 0.008 0.000 1.077 101 L CA 2.115 56.994 54.840 0.065 0.000 0.747 101 L CB -0.906 41.267 42.059 0.191 0.000 0.896 101 L HN 0.193 nan 8.230 nan 0.000 0.432 102 A N -0.856 121.948 122.820 -0.026 0.000 1.902 102 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 102 A C 2.248 179.648 177.584 -0.306 0.000 1.181 102 A CA 1.899 53.843 52.037 -0.154 0.000 0.623 102 A CB -0.991 17.899 19.000 -0.183 0.000 0.818 102 A HN 0.446 nan 8.150 nan 0.000 0.443 103 L N 0.831 121.884 121.223 -0.282 0.000 2.191 103 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 103 L C 2.716 179.544 176.870 -0.071 0.000 1.103 103 L CA 2.300 57.000 54.840 -0.233 0.000 0.769 103 L CB -0.417 41.533 42.059 -0.181 0.000 0.908 103 L HN 0.534 nan 8.230 nan 0.000 0.438 104 S N -1.454 114.216 115.700 -0.050 0.000 2.447 104 S HA -0.110 4.359 4.470 -0.001 0.000 0.233 104 S C 1.956 176.553 174.600 -0.005 0.000 1.006 104 S CA 1.148 59.343 58.200 -0.008 0.000 0.957 104 S CB -0.666 62.531 63.200 -0.005 0.000 0.773 104 S HN 0.505 nan 8.310 nan 0.000 0.507 105 I N 1.022 121.579 120.570 -0.021 0.000 2.277 105 I HA -0.062 4.108 4.170 -0.001 0.000 0.243 105 I C 2.386 178.523 176.117 0.034 0.000 1.094 105 I CA 0.713 62.016 61.300 0.004 0.000 1.393 105 I CB -0.383 37.619 38.000 0.002 0.000 1.078 105 I HN 0.194 nan 8.210 nan 0.000 0.417 106 V N 1.196 121.117 119.914 0.012 0.000 2.332 106 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 106 V C 1.874 178.050 176.094 0.136 0.000 1.055 106 V CA 2.291 64.651 62.300 0.100 0.000 1.038 106 V CB -1.079 30.816 31.823 0.120 0.000 0.651 106 V HN 0.480 nan 8.190 nan 0.000 0.450 107 N N 0.315 119.093 118.700 0.129 0.000 2.443 107 N HA -0.144 4.596 4.740 -0.001 0.000 0.184 107 N C 1.735 177.239 175.510 -0.010 0.000 1.037 107 N CA 1.182 54.289 53.050 0.094 0.000 0.896 107 N CB -0.126 38.430 38.487 0.115 0.000 0.959 107 N HN 0.592 nan 8.380 nan 0.000 0.442 108 V N -2.221 117.660 119.914 -0.055 0.000 2.720 108 V HA -0.167 3.953 4.120 -0.001 0.000 0.256 108 V C 0.563 176.386 176.094 -0.453 0.000 1.082 108 V CA 1.363 63.518 62.300 -0.241 0.000 1.101 108 V CB -0.728 30.926 31.823 -0.280 0.000 0.693 108 V HN 0.255 nan 8.190 nan 0.000 0.479 109 Y N 1.699 122.003 120.300 0.007 0.000 2.716 109 Y HA 0.659 5.209 4.550 -0.000 0.000 0.260 109 Y C 1.233 177.136 175.900 0.005 0.000 1.141 109 Y CA -0.230 57.872 58.100 0.003 0.000 1.168 109 Y CB 0.376 38.870 38.460 0.056 0.000 1.189 109 Y HN 0.571 nan 8.280 nan 0.000 0.549 110 G N 0.191 109.009 108.800 0.030 0.000 2.781 110 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.683 110 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.683 110 G C 0.895 175.620 174.900 -0.292 0.000 1.390 110 G CA -0.122 44.938 45.100 -0.067 0.000 0.850 110 G HN 0.499 nan 8.290 nan 0.000 0.557 111 S N -0.683 114.698 115.700 -0.533 0.000 2.469 111 S HA -0.130 4.340 4.470 -0.001 0.000 0.238 111 S C 2.486 176.611 174.600 -0.791 0.000 0.998 111 S CA 1.875 59.312 58.200 -1.271 0.000 0.957 111 S CB -0.557 62.155 63.200 -0.812 0.000 0.764 111 S HN 1.722 nan 8.310 nan 0.000 0.514 112 I N -0.870 119.503 120.570 -0.329 0.000 3.083 112 I HA 0.215 4.385 4.170 -0.001 0.000 0.273 112 I C 1.851 177.921 176.117 -0.078 0.000 1.297 112 I CA 0.882 62.083 61.300 -0.166 0.000 1.452 112 I CB -0.757 37.166 38.000 -0.127 0.000 1.078 112 I HN 0.301 nan 8.210 nan 0.000 0.484 113 G N 0.105 108.860 108.800 -0.074 0.000 2.986 113 G HA2 0.056 4.016 3.960 -0.001 0.000 0.213 113 G HA3 0.056 4.016 3.960 -0.001 0.000 0.213 113 G C 1.006 176.079 174.900 0.289 0.000 1.156 113 G CA -0.177 44.989 45.100 0.110 0.000 0.763 113 G HN 0.233 nan 8.290 nan 0.000 0.547 114 F N 2.301 122.337 119.950 0.142 0.000 2.091 114 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 114 F C 2.865 178.782 175.800 0.196 0.000 1.103 114 F CA 1.392 59.499 58.000 0.179 0.000 1.228 114 F CB -1.286 37.788 39.000 0.124 0.000 0.984 114 F HN 0.054 nan 8.300 nan 0.000 0.477 115 T N 0.232 114.984 114.554 0.330 0.000 2.674 115 T HA -0.186 4.163 4.350 -0.001 0.000 0.265 115 T C 1.828 176.664 174.700 0.228 0.000 1.039 115 T CA 1.581 63.812 62.100 0.218 0.000 1.150 115 T CB -0.401 68.544 68.868 0.128 0.000 0.864 115 T HN 0.123 nan 8.240 nan 0.000 0.427 116 N N 0.478 119.318 118.700 0.234 0.000 2.149 116 N HA -0.094 4.646 4.740 -0.001 0.000 0.188 116 N C 1.562 177.251 175.510 0.298 0.000 1.019 116 N CA 0.960 54.172 53.050 0.270 0.000 0.857 116 N CB -0.556 38.073 38.487 0.236 0.000 0.997 116 N HN 0.488 nan 8.380 nan 0.000 0.426 117 Y N 1.220 121.642 120.300 0.203 0.000 2.114 117 Y HA -0.094 4.455 4.550 -0.000 0.000 0.284 117 Y C 2.335 178.317 175.900 0.137 0.000 1.143 117 Y CA 1.955 60.154 58.100 0.166 0.000 1.135 117 Y CB -0.878 37.685 38.460 0.171 0.000 0.980 117 Y HN -0.002 nan 8.280 nan 0.000 0.499 118 G N -1.007 107.667 108.800 -0.211 0.000 2.421 118 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.216 118 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.216 118 G C 1.631 176.464 174.900 -0.112 0.000 1.171 118 G CA 0.980 45.903 45.100 -0.294 0.000 0.775 118 G HN 0.564 nan 8.290 nan 0.000 0.543 119 Y N 1.004 121.268 120.300 -0.060 0.000 2.097 119 Y HA -0.088 4.461 4.550 -0.001 0.000 0.282 119 Y C 2.469 178.370 175.900 0.003 0.000 1.152 119 Y CA 1.684 59.783 58.100 -0.003 0.000 1.136 119 Y CB -0.349 38.144 38.460 0.054 0.000 0.975 119 Y HN 0.180 nan 8.280 nan 0.000 0.498 120 I N -0.095 120.460 120.570 -0.025 0.000 2.394 120 I HA -0.258 3.912 4.170 -0.001 0.000 0.251 120 I C 1.892 177.903 176.117 -0.176 0.000 1.136 120 I CA 2.028 63.264 61.300 -0.106 0.000 1.425 120 I CB -0.272 37.778 38.000 0.083 0.000 1.079 120 I HN 0.329 nan 8.210 nan 0.000 0.425 121 D N 0.415 120.688 120.400 -0.211 0.000 2.224 121 D HA -0.244 4.395 4.640 -0.001 0.000 0.205 121 D C 2.096 178.282 176.300 -0.189 0.000 0.965 121 D CA 1.043 54.912 54.000 -0.219 0.000 0.852 121 D CB 0.133 40.703 40.800 -0.383 0.000 0.947 121 D HN 0.041 nan 8.370 nan 0.000 0.494 122 K N -0.366 119.908 120.400 -0.211 0.000 2.067 122 K HA 0.035 4.355 4.320 -0.001 0.000 0.203 122 K C 1.807 178.289 176.600 -0.197 0.000 1.048 122 K CA 0.922 57.105 56.287 -0.174 0.000 0.954 122 K CB -0.383 32.031 32.500 -0.144 0.000 0.737 122 K HN 0.038 nan 8.250 nan 0.000 0.444 123 V N 1.423 121.152 119.914 -0.307 0.000 2.379 123 V HA -0.098 4.022 4.120 -0.001 0.000 0.245 123 V C 0.300 176.260 176.094 -0.223 0.000 1.044 123 V CA 1.337 63.459 62.300 -0.296 0.000 1.036 123 V CB -0.746 30.802 31.823 -0.458 0.000 0.664 123 V HN 0.479 nan 8.190 nan 0.000 0.453 124 K N -0.426 119.840 120.400 -0.224 0.000 3.393 124 K HA -0.149 4.170 4.320 -0.001 0.000 0.272 124 K C -2.370 174.104 176.600 -0.209 0.000 1.004 124 K CA 0.307 56.488 56.287 -0.177 0.000 0.764 124 K CB -1.571 30.860 32.500 -0.115 0.000 1.373 124 K HN 0.474 nan 8.250 nan 0.000 0.458 125 P HA 0.127 nan 4.420 nan 0.000 0.276 125 P C 1.159 178.299 177.300 -0.266 0.000 1.261 125 P CA 0.709 63.580 63.100 -0.381 0.000 0.800 125 P CB 0.957 32.171 31.700 -0.810 0.000 1.066 126 G N 1.138 109.808 108.800 -0.218 0.000 2.672 126 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.324 126 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.324 126 G C 0.981 175.817 174.900 -0.106 0.000 1.286 126 G CA 0.714 45.730 45.100 -0.139 0.000 1.004 126 G HN 0.525 nan 8.290 nan 0.000 0.548 127 I N 1.330 121.847 120.570 -0.089 0.000 2.335 127 I HA -0.067 4.102 4.170 -0.001 0.000 0.251 127 I C 2.659 178.718 176.117 -0.096 0.000 1.129 127 I CA 1.849 63.099 61.300 -0.082 0.000 1.402 127 I CB -0.301 37.659 38.000 -0.067 0.000 1.069 127 I HN 0.452 nan 8.210 nan 0.000 0.424 128 L N -0.137 121.028 121.223 -0.096 0.000 2.275 128 L HA -0.142 4.197 4.340 -0.001 0.000 0.215 128 L C 2.553 179.375 176.870 -0.081 0.000 1.119 128 L CA 1.004 55.791 54.840 -0.088 0.000 0.790 128 L CB -0.921 41.085 42.059 -0.088 0.000 0.919 128 L HN 0.315 nan 8.230 nan 0.000 0.443 129 A N 0.081 122.849 122.820 -0.087 0.000 1.897 129 A HA -0.146 4.174 4.320 -0.001 0.000 0.215 129 A C 2.196 179.751 177.584 -0.047 0.000 1.181 129 A CA 1.201 53.199 52.037 -0.064 0.000 0.620 129 A CB -0.181 18.776 19.000 -0.073 0.000 0.821 129 A HN 0.157 nan 8.150 nan 0.000 0.443 130 K N -0.048 120.313 120.400 -0.064 0.000 2.365 130 K HA 0.149 4.469 4.320 -0.001 0.000 0.199 130 K C 1.349 177.897 176.600 -0.088 0.000 1.045 130 K CA 0.647 56.897 56.287 -0.062 0.000 0.962 130 K CB -0.283 32.177 32.500 -0.068 0.000 0.759 130 K HN 0.500 nan 8.250 nan 0.000 0.469 131 L N 0.233 121.379 121.223 -0.128 0.000 2.529 131 L HA 0.072 4.411 4.340 -0.001 0.000 0.223 131 L C 0.487 177.313 176.870 -0.074 0.000 1.113 131 L CA 0.275 54.996 54.840 -0.198 0.000 0.861 131 L CB 0.083 41.978 42.059 -0.274 0.000 1.012 131 L HN 0.138 nan 8.230 nan 0.000 0.461 132 N N 0.304 118.989 118.700 -0.026 0.000 2.538 132 N HA 0.082 4.822 4.740 -0.001 0.000 0.291 132 N C 0.502 176.132 175.510 0.201 0.000 1.323 132 N CA 0.080 53.166 53.050 0.060 0.000 0.934 132 N CB 0.752 39.323 38.487 0.139 0.000 1.255 132 N HN 0.378 nan 8.380 nan 0.000 0.509 133 E N -0.395 119.858 120.200 0.088 0.000 2.230 133 E HA -0.030 4.319 4.350 -0.001 0.000 0.192 133 E C -0.525 176.198 176.600 0.206 0.000 0.987 133 E CA 0.184 56.660 56.400 0.125 0.000 0.841 133 E CB -0.023 29.710 29.700 0.055 0.000 0.783 133 E HN 0.367 nan 8.360 nan 0.000 0.481 134 H N 1.271 120.355 119.070 0.024 0.000 2.591 134 H HA -0.119 4.436 4.556 -0.000 0.000 0.325 134 H C 0.246 175.576 175.328 0.004 0.000 1.096 134 H CA 0.874 56.928 56.048 0.010 0.000 1.108 134 H CB -1.351 28.411 29.762 -0.001 0.000 1.590 134 H HN 0.353 nan 8.280 nan 0.000 0.399 135 D N -0.136 120.300 120.400 0.061 0.000 2.336 135 D HA 0.073 4.712 4.640 -0.001 0.000 0.229 135 D C 1.853 178.169 176.300 0.027 0.000 1.061 135 D CA 0.652 54.677 54.000 0.041 0.000 0.875 135 D CB -0.302 40.513 40.800 0.025 0.000 0.904 135 D HN 0.757 nan 8.370 nan 0.000 0.525 136 G N 0.305 109.121 108.800 0.028 0.000 2.184 136 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.264 136 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.264 136 G C 0.769 175.665 174.900 -0.007 0.000 0.975 136 G CA 0.553 45.661 45.100 0.013 0.000 0.642 136 G HN 0.395 nan 8.290 nan 0.000 0.536 137 I N 0.116 120.676 120.570 -0.018 0.000 3.534 137 I HA 0.466 4.636 4.170 -0.001 0.000 0.251 137 I C 1.837 177.916 176.117 -0.064 0.000 1.136 137 I CA 0.864 62.147 61.300 -0.029 0.000 1.475 137 I CB -1.349 36.641 38.000 -0.016 0.000 1.526 137 I HN 0.361 nan 8.210 nan 0.000 0.454 138 A N 2.023 124.795 122.820 -0.081 0.000 2.371 138 A HA 0.514 4.834 4.320 -0.001 0.000 0.257 138 A C -0.284 177.141 177.584 -0.266 0.000 1.089 138 A CA 0.011 51.943 52.037 -0.176 0.000 0.794 138 A CB 0.472 19.398 19.000 -0.122 0.000 1.029 138 A HN 0.089 nan 8.150 nan 0.000 0.488 139 V N 3.618 123.280 119.914 -0.420 0.000 2.483 139 V HA 0.378 4.497 4.120 -0.001 0.000 0.297 139 V C -0.361 175.417 176.094 -0.526 0.000 1.027 139 V CA -0.435 61.658 62.300 -0.346 0.000 0.855 139 V CB 1.316 33.030 31.823 -0.182 0.000 0.995 139 V HN 0.974 nan 8.190 nan 0.000 0.424 140 H N 2.320 121.327 119.070 -0.104 0.000 2.637 140 H HA 0.159 4.715 4.556 -0.001 0.000 0.245 140 H C 1.409 176.710 175.328 -0.046 0.000 1.190 140 H CA -0.056 55.949 56.048 -0.073 0.000 0.934 140 H CB 0.923 30.626 29.762 -0.099 0.000 1.950 140 H HN 0.609 nan 8.280 nan 0.000 0.614 141 T N 0.006 114.583 114.554 0.039 0.000 2.699 141 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 141 T C 1.630 176.278 174.700 -0.086 0.000 1.036 141 T CA 1.588 63.675 62.100 -0.022 0.000 1.147 141 T CB -0.108 68.732 68.868 -0.048 0.000 0.862 141 T HN 0.227 nan 8.240 nan 0.000 0.446 142 F N -0.190 119.790 119.950 0.050 0.000 2.374 142 F HA 0.261 4.788 4.527 -0.000 0.000 0.291 142 F C 1.918 177.736 175.800 0.031 0.000 1.084 142 F CA -0.098 57.930 58.000 0.046 0.000 1.413 142 F CB -0.342 38.667 39.000 0.016 0.000 1.099 142 F HN 0.021 nan 8.300 nan 0.000 0.534 143 L N 1.068 122.412 121.223 0.202 0.000 2.046 143 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 143 L C 2.394 179.305 176.870 0.070 0.000 1.077 143 L CA 2.036 56.943 54.840 0.111 0.000 0.747 143 L CB -1.031 41.097 42.059 0.115 0.000 0.896 143 L HN 0.288 nan 8.230 nan 0.000 0.432 144 D N -1.482 118.956 120.400 0.063 0.000 2.123 144 D HA -0.260 4.380 4.640 -0.001 0.000 0.196 144 D C 1.424 177.771 176.300 0.077 0.000 0.992 144 D CA 1.825 55.844 54.000 0.033 0.000 0.833 144 D CB -0.543 40.270 40.800 0.022 0.000 0.954 144 D HN 0.456 nan 8.370 nan 0.000 0.455 145 D N 0.474 120.940 120.400 0.110 0.000 2.149 145 D HA -0.011 4.629 4.640 -0.001 0.000 0.201 145 D C 2.490 178.904 176.300 0.191 0.000 0.972 145 D CA 0.338 54.463 54.000 0.209 0.000 0.835 145 D CB 0.153 41.062 40.800 0.181 0.000 0.966 145 D HN 0.349 nan 8.370 nan 0.000 0.476 146 I N 0.937 121.583 120.570 0.127 0.000 2.179 146 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 146 I C 2.524 178.696 176.117 0.092 0.000 1.088 146 I CA 0.712 62.069 61.300 0.095 0.000 1.357 146 I CB -0.109 37.942 38.000 0.086 0.000 1.051 146 I HN -0.134 nan 8.210 nan 0.000 0.409 147 V N 0.876 120.839 119.914 0.082 0.000 2.295 147 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 147 V C 2.571 178.729 176.094 0.107 0.000 1.049 147 V CA 2.224 64.566 62.300 0.070 0.000 1.024 147 V CB -1.431 30.409 31.823 0.027 0.000 0.648 147 V HN 0.582 nan 8.190 nan 0.000 0.447 148 G N -0.529 108.359 108.800 0.146 0.000 2.422 148 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.218 148 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.218 148 G C 1.750 176.835 174.900 0.309 0.000 1.146 148 G CA 1.053 46.281 45.100 0.212 0.000 0.769 148 G HN 0.611 nan 8.290 nan 0.000 0.547 149 A N 0.715 123.696 122.820 0.268 0.000 1.898 149 A HA 0.093 4.413 4.320 -0.001 0.000 0.216 149 A C 2.386 180.047 177.584 0.128 0.000 1.181 149 A CA 1.162 53.268 52.037 0.115 0.000 0.620 149 A CB -0.319 18.619 19.000 -0.103 0.000 0.819 149 A HN 0.371 nan 8.150 nan 0.000 0.442 150 I N -0.240 120.402 120.570 0.121 0.000 2.226 150 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 150 I C 2.954 179.154 176.117 0.138 0.000 1.100 150 I CA 1.010 62.385 61.300 0.123 0.000 1.374 150 I CB -0.321 37.740 38.000 0.102 0.000 1.057 150 I HN 0.365 nan 8.210 nan 0.000 0.413 151 A N 0.757 123.662 122.820 0.142 0.000 1.902 151 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 151 A C 2.546 180.231 177.584 0.168 0.000 1.181 151 A CA 1.842 53.967 52.037 0.146 0.000 0.623 151 A CB -0.795 18.292 19.000 0.145 0.000 0.818 151 A HN 0.426 nan 8.150 nan 0.000 0.443 152 A N -0.183 122.761 122.820 0.205 0.000 1.898 152 A HA 0.189 4.509 4.320 -0.001 0.000 0.216 152 A C 2.503 180.198 177.584 0.185 0.000 1.181 152 A CA 2.019 54.189 52.037 0.221 0.000 0.620 152 A CB -0.997 18.184 19.000 0.302 0.000 0.819 152 A HN 1.037 nan 8.150 nan 0.000 0.442 153 A N -0.097 122.838 122.820 0.193 0.000 1.902 153 A HA 0.160 4.479 4.320 -0.001 0.000 0.217 153 A C 2.498 180.147 177.584 0.109 0.000 1.181 153 A CA 2.078 54.260 52.037 0.242 0.000 0.623 153 A CB -0.997 18.194 19.000 0.317 0.000 0.818 153 A HN 1.046 nan 8.150 nan 0.000 0.443 154 A N -0.179 122.694 122.820 0.088 0.000 1.902 154 A HA 0.169 4.489 4.320 -0.001 0.000 0.217 154 A C 2.479 180.063 177.584 -0.001 0.000 1.181 154 A CA 2.031 54.075 52.037 0.011 0.000 0.623 154 A CB -0.944 18.100 19.000 0.073 0.000 0.818 154 A HN 1.051 nan 8.150 nan 0.000 0.443 155 A N -0.773 122.087 122.820 0.068 0.000 1.930 155 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 155 A C 2.419 180.034 177.584 0.051 0.000 1.175 155 A CA 1.937 54.027 52.037 0.089 0.000 0.627 155 A CB -0.716 18.363 19.000 0.131 0.000 0.815 155 A HN 0.434 nan 8.150 nan 0.000 0.443 156 S N -0.947 114.774 115.700 0.036 0.000 2.368 156 S HA -0.132 4.338 4.470 -0.001 0.000 0.224 156 S C 2.093 176.709 174.600 0.027 0.000 1.029 156 S CA 1.261 59.484 58.200 0.038 0.000 0.988 156 S CB -0.297 62.986 63.200 0.139 0.000 0.838 156 S HN 0.667 nan 8.310 nan 0.000 0.462 157 R N 0.641 120.997 120.500 -0.240 0.000 2.073 157 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 157 R C 2.312 178.557 176.300 -0.093 0.000 1.134 157 R CA 1.301 57.155 56.100 -0.410 0.000 0.952 157 R CB -0.484 29.272 30.300 -0.907 0.000 0.850 157 R HN 0.324 nan 8.270 nan 0.000 0.433 158 L N 0.820 122.019 121.223 -0.040 0.000 2.012 158 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 158 L C 2.327 179.303 176.870 0.177 0.000 1.073 158 L CA 2.281 57.167 54.840 0.076 0.000 0.748 158 L CB -0.761 41.386 42.059 0.146 0.000 0.891 158 L HN 0.280 nan 8.230 nan 0.000 0.431 159 A N -1.544 121.343 122.820 0.113 0.000 1.940 159 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 159 A C 2.225 179.816 177.584 0.012 0.000 1.176 159 A CA 1.903 53.974 52.037 0.058 0.000 0.631 159 A CB -0.997 17.939 19.000 -0.107 0.000 0.814 159 A HN 0.702 nan 8.150 nan 0.000 0.446 160 H N -0.377 118.720 119.070 0.045 0.000 2.389 160 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 160 H C 2.525 177.896 175.328 0.071 0.000 1.081 160 H CA 1.517 57.592 56.048 0.045 0.000 1.345 160 H CB -0.134 29.635 29.762 0.011 0.000 1.393 160 H HN 0.504 nan 8.280 nan 0.000 0.520 161 S N 0.318 116.098 115.700 0.133 0.000 2.356 161 S HA -0.148 4.321 4.470 -0.001 0.000 0.223 161 S C 2.006 176.590 174.600 -0.026 0.000 1.032 161 S CA 0.958 59.162 58.200 0.006 0.000 1.005 161 S CB -0.478 62.657 63.200 -0.107 0.000 0.867 161 S HN 0.397 nan 8.310 nan 0.000 0.449 162 Y N 0.886 121.168 120.300 -0.030 0.000 2.128 162 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 162 Y C 2.619 178.531 175.900 0.021 0.000 1.154 162 Y CA 1.901 59.971 58.100 -0.050 0.000 1.149 162 Y CB -0.691 37.703 38.460 -0.110 0.000 0.976 162 Y HN 0.377 nan 8.280 nan 0.000 0.505 163 H N -0.022 119.127 119.070 0.132 0.000 2.352 163 H HA -0.084 4.472 4.556 -0.001 0.000 0.299 163 H C -0.021 175.334 175.328 0.045 0.000 1.097 163 H CA 1.785 57.875 56.048 0.070 0.000 1.311 163 H CB -0.164 29.622 29.762 0.041 0.000 1.377 163 H HN 0.530 nan 8.280 nan 0.000 0.504 164 D N 0.000 120.439 120.400 0.065 0.000 6.856 164 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 164 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 164 D CB 0.000 40.826 40.800 0.044 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683