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 3e2l_1_A DATA FIRST_RESID 30 DATA SEQUENCE AEPFAKLEQD FGGSIGVYAM DTGSGATVXS YRAEERFPLc XSFKGFLAAA DATA SEQUENCE VLARSQQQAG LLDTPIRYGK NALVPWSPIS EKYLTTGMTV AELSAAAVQY DATA SEQUENCE SDNAAANLLL KELGGPAGLT AFMRSIGDTT FRLDRWELEL NSAIPSDARD DATA SEQUENCE TSSPRAVTES LQKLTLGSAL AAPQRQQFVD WLKGNTTGNH RIRAAVPADW DATA SEQUENCE AVGDKTGTcG VYGTANDYAV VWPXTGRAPI VLAVYTRAPN KDDKHSEAVI DATA SEQUENCE AAAARLALEG LGV 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.689 177.584 0.176 0.000 1.274 30 A CA 0.000 52.241 52.037 0.340 0.000 0.836 30 A CB 0.000 19.174 19.000 0.291 0.000 0.831 31 E N 0.588 120.842 120.200 0.090 0.000 2.097 31 E HA -0.147 4.173 4.350 -0.050 0.000 0.196 31 E C -0.883 175.693 176.600 -0.040 0.000 1.000 31 E CA 1.918 58.342 56.400 0.039 0.000 0.804 31 E CB -0.548 29.165 29.700 0.022 0.000 0.740 31 E HN 0.545 nan 8.360 nan 0.000 0.454 32 P HA -0.140 nan 4.420 nan 0.000 0.216 32 P C 0.857 177.973 177.300 -0.306 0.000 1.153 32 P CA 1.154 64.104 63.100 -0.249 0.000 0.848 32 P CB -0.107 31.361 31.700 -0.386 0.000 0.787 33 F N 0.289 120.069 119.950 -0.285 0.000 2.134 33 F HA -0.178 4.319 4.527 -0.049 0.000 0.299 33 F C 2.513 178.061 175.800 -0.420 0.000 1.097 33 F CA 1.172 58.853 58.000 -0.532 0.000 1.264 33 F CB -1.112 37.148 39.000 -1.233 0.000 1.001 33 F HN -0.109 nan 8.300 nan 0.000 0.479 34 A N -0.083 122.685 122.820 -0.086 0.000 1.902 34 A HA -0.240 4.051 4.320 -0.050 0.000 0.217 34 A C 2.171 179.803 177.584 0.081 0.000 1.181 34 A CA 1.892 53.991 52.037 0.102 0.000 0.623 34 A CB -0.726 18.382 19.000 0.179 0.000 0.818 34 A HN 0.356 nan 8.150 nan 0.000 0.443 35 K N -0.803 119.614 120.400 0.028 0.000 2.057 35 K HA -0.138 4.152 4.320 -0.050 0.000 0.207 35 K C 1.911 178.534 176.600 0.038 0.000 1.049 35 K CA 1.532 57.834 56.287 0.025 0.000 0.931 35 K CB -0.290 32.204 32.500 -0.010 0.000 0.714 35 K HN 0.334 nan 8.250 nan 0.000 0.440 36 L N 2.068 123.299 121.223 0.013 0.000 2.046 36 L HA -0.181 4.129 4.340 -0.050 0.000 0.208 36 L C 2.296 179.245 176.870 0.131 0.000 1.077 36 L CA 2.093 56.957 54.840 0.039 0.000 0.747 36 L CB -0.557 41.497 42.059 -0.009 0.000 0.896 36 L HN 0.375 nan 8.230 nan 0.000 0.432 37 E N -1.045 119.252 120.200 0.163 0.000 2.152 37 E HA -0.306 4.014 4.350 -0.050 0.000 0.192 37 E C 2.038 178.793 176.600 0.258 0.000 0.983 37 E CA 1.152 57.720 56.400 0.281 0.000 0.818 37 E CB -0.465 29.427 29.700 0.320 0.000 0.758 37 E HN 0.769 nan 8.360 nan 0.000 0.467 38 Q N 1.015 120.917 119.800 0.171 0.000 2.084 38 Q HA -0.236 4.074 4.340 -0.050 0.000 0.202 38 Q C 1.745 177.809 176.000 0.107 0.000 0.978 38 Q CA 2.131 58.008 55.803 0.123 0.000 0.844 38 Q CB -0.138 28.654 28.738 0.090 0.000 0.898 38 Q HN 0.347 nan 8.270 nan 0.000 0.426 39 D N -0.592 119.877 120.400 0.115 0.000 2.117 39 D HA -0.204 4.406 4.640 -0.050 0.000 0.197 39 D C 1.597 177.987 176.300 0.150 0.000 0.987 39 D CA 1.246 55.308 54.000 0.104 0.000 0.829 39 D CB -0.297 40.556 40.800 0.090 0.000 0.961 39 D HN 0.364 nan 8.370 nan 0.000 0.460 40 F N 0.578 120.556 119.950 0.046 0.000 2.161 40 F HA 0.025 4.528 4.527 -0.040 0.000 0.300 40 F C 1.837 177.674 175.800 0.061 0.000 1.089 40 F CA 1.993 60.026 58.000 0.055 0.000 1.282 40 F CB -0.333 38.714 39.000 0.078 0.000 1.010 40 F HN 0.145 nan 8.300 nan 0.000 0.485 41 G N -0.297 108.451 108.800 -0.087 0.000 2.142 41 G HA2 0.043 3.973 3.960 -0.050 0.000 0.225 41 G HA3 0.043 3.973 3.960 -0.050 0.000 0.225 41 G C 0.380 175.146 174.900 -0.224 0.000 1.015 41 G CA 0.162 45.153 45.100 -0.182 0.000 0.716 41 G HN 1.074 nan 8.290 nan 0.000 0.508 42 G N -1.425 107.349 108.800 -0.044 0.000 2.896 42 G HA2 0.770 4.700 3.960 -0.050 0.000 0.247 42 G HA3 0.770 4.700 3.960 -0.050 0.000 0.247 42 G C -0.716 174.396 174.900 0.353 0.000 1.187 42 G CA 0.538 45.721 45.100 0.137 0.000 0.837 42 G HN 1.034 nan 8.290 nan 0.000 0.559 43 S N -0.440 115.530 115.700 0.449 0.000 2.500 43 S HA 0.716 5.156 4.470 -0.050 0.000 0.301 43 S C -0.797 174.148 174.600 0.574 0.000 1.092 43 S CA -0.290 58.185 58.200 0.459 0.000 1.030 43 S CB 1.489 64.894 63.200 0.342 0.000 1.031 43 S HN 0.469 nan 8.310 nan 0.000 0.483 44 I N 1.702 122.568 120.570 0.494 0.000 2.509 44 I HA 0.609 4.749 4.170 -0.050 0.000 0.293 44 I C 0.359 176.645 176.117 0.283 0.000 1.020 44 I CA -0.601 60.875 61.300 0.293 0.000 1.088 44 I CB 2.109 40.219 38.000 0.184 0.000 1.267 44 I HN 0.747 nan 8.210 nan 0.000 0.430 45 G N 5.249 113.938 108.800 -0.185 0.000 2.557 45 G HA2 0.660 4.590 3.960 -0.050 0.000 0.310 45 G HA3 0.660 4.590 3.960 -0.050 0.000 0.310 45 G C -1.245 173.556 174.900 -0.164 0.000 1.328 45 G CA -0.341 44.607 45.100 -0.253 0.000 0.945 45 G HN 0.331 nan 8.290 nan 0.000 0.494 46 V N 2.272 122.146 119.914 -0.067 0.000 2.709 46 V HA 0.600 4.690 4.120 -0.050 0.000 0.308 46 V C -1.422 174.706 176.094 0.057 0.000 1.062 46 V CA -0.900 61.366 62.300 -0.057 0.000 0.901 46 V CB 1.836 33.509 31.823 -0.250 0.000 1.003 46 V HN 0.757 nan 8.190 nan 0.000 0.425 47 Y N 2.706 122.989 120.300 -0.029 0.000 2.396 47 Y HA 0.783 5.303 4.550 -0.049 0.000 0.332 47 Y C -0.391 175.519 175.900 0.017 0.000 1.034 47 Y CA -0.409 57.684 58.100 -0.012 0.000 1.057 47 Y CB 1.930 40.383 38.460 -0.012 0.000 1.220 47 Y HN 0.871 nan 8.280 nan 0.000 0.440 48 A N 7.311 129.855 122.820 -0.461 0.000 2.422 48 A HA 0.823 5.113 4.320 -0.050 0.000 0.302 48 A C -1.326 176.023 177.584 -0.393 0.000 1.041 48 A CA -0.876 51.006 52.037 -0.258 0.000 0.708 48 A CB 1.115 20.050 19.000 -0.108 0.000 1.257 48 A HN 0.794 nan 8.150 nan 0.000 0.414 49 M N 1.343 120.824 119.600 -0.198 0.000 2.326 49 M HA 0.566 5.016 4.480 -0.050 0.000 0.306 49 M C -1.357 174.886 176.300 -0.096 0.000 1.054 49 M CA -0.571 54.642 55.300 -0.144 0.000 0.922 49 M CB 2.012 34.589 32.600 -0.039 0.000 1.632 49 M HN 0.494 nan 8.290 nan 0.000 0.436 50 D N 3.099 123.447 120.400 -0.087 0.000 2.339 50 D HA 0.119 4.729 4.640 -0.050 0.000 0.241 50 D C 1.038 177.297 176.300 -0.069 0.000 1.183 50 D CA 0.098 54.049 54.000 -0.081 0.000 0.859 50 D CB 1.651 42.411 40.800 -0.066 0.000 1.067 50 D HN 0.867 nan 8.370 nan 0.000 0.484 51 T N 0.323 114.828 114.554 -0.083 0.000 3.072 51 T HA 0.038 4.358 4.350 -0.050 0.000 0.266 51 T C 1.627 176.298 174.700 -0.048 0.000 1.127 51 T CA 0.740 62.803 62.100 -0.062 0.000 1.107 51 T CB 0.143 68.966 68.868 -0.075 0.000 0.910 51 T HN 0.321 nan 8.240 nan 0.000 0.513 52 G N 1.695 110.462 108.800 -0.055 0.000 2.417 52 G HA2 -0.042 3.888 3.960 -0.050 0.000 0.212 52 G HA3 -0.042 3.888 3.960 -0.050 0.000 0.212 52 G C 1.866 176.747 174.900 -0.031 0.000 1.187 52 G CA 0.751 45.826 45.100 -0.042 0.000 0.804 52 G HN 0.669 nan 8.290 nan 0.000 0.534 53 S N -0.794 114.886 115.700 -0.034 0.000 2.503 53 S HA 0.352 4.792 4.470 -0.050 0.000 0.217 53 S C 1.973 176.561 174.600 -0.020 0.000 0.999 53 S CA 1.110 59.295 58.200 -0.025 0.000 0.914 53 S CB 0.120 63.305 63.200 -0.025 0.000 0.782 53 S HN 1.587 nan 8.310 nan 0.000 0.520 54 G N 1.214 110.000 108.800 -0.024 0.000 2.179 54 G HA2 -0.164 3.766 3.960 -0.050 0.000 0.260 54 G HA3 -0.164 3.766 3.960 -0.050 0.000 0.260 54 G C 0.355 175.242 174.900 -0.021 0.000 0.977 54 G CA 0.111 45.201 45.100 -0.017 0.000 0.641 54 G HN 1.313 nan 8.290 nan 0.000 0.533 55 A N 0.038 122.839 122.820 -0.031 0.000 2.466 55 A HA 0.713 5.003 4.320 -0.050 0.000 0.238 55 A C 0.868 178.409 177.584 -0.072 0.000 1.074 55 A CA 1.557 53.572 52.037 -0.037 0.000 0.774 55 A CB 0.330 19.312 19.000 -0.031 0.000 1.015 55 A HN 1.977 nan 8.150 nan 0.000 0.498 56 T N -1.803 112.697 114.554 -0.090 0.000 2.883 56 T HA 0.708 5.028 4.350 -0.050 0.000 0.296 56 T C -0.496 174.102 174.700 -0.169 0.000 1.117 56 T CA -0.603 61.374 62.100 -0.205 0.000 1.006 56 T CB 1.153 69.862 68.868 -0.264 0.000 1.191 56 T HN 0.792 nan 8.240 nan 0.000 0.508 60 Y N 4.588 124.767 120.300 -0.201 0.000 2.332 60 Y HA 0.520 5.045 4.550 -0.041 0.000 0.325 60 Y C 0.486 176.332 175.900 -0.091 0.000 1.054 60 Y CA -0.440 57.513 58.100 -0.245 0.000 1.119 60 Y CB 1.003 39.043 38.460 -0.700 0.000 1.168 60 Y HN 0.862 nan 8.280 nan 0.000 0.439 61 R N 2.868 123.120 120.500 -0.413 0.000 3.610 61 R HA -0.274 4.037 4.340 -0.050 0.000 0.274 61 R C 0.841 177.173 176.300 0.054 0.000 1.123 61 R CA 0.755 56.764 56.100 -0.150 0.000 0.747 61 R CB -1.597 28.695 30.300 -0.013 0.000 1.149 61 R HN 0.676 nan 8.270 nan 0.000 0.471 62 A N 0.553 123.387 122.820 0.023 0.000 2.119 62 A HA -0.097 4.193 4.320 -0.050 0.000 0.217 62 A C 1.664 179.237 177.584 -0.019 0.000 1.153 62 A CA 0.831 52.898 52.037 0.050 0.000 0.692 62 A CB 0.073 19.160 19.000 0.146 0.000 0.799 62 A HN 0.303 nan 8.150 nan 0.000 0.458 63 E N 0.586 120.773 120.200 -0.022 0.000 2.472 63 E HA 0.064 4.384 4.350 -0.050 0.000 0.196 63 E C -0.099 176.482 176.600 -0.032 0.000 1.033 63 E CA 0.067 56.437 56.400 -0.051 0.000 0.886 63 E CB 0.064 29.727 29.700 -0.062 0.000 0.944 63 E HN 0.727 nan 8.360 nan 0.000 0.492 64 E N 1.448 121.658 120.200 0.016 0.000 2.349 64 E HA 0.225 4.545 4.350 -0.050 0.000 0.265 64 E C 0.053 176.627 176.600 -0.043 0.000 1.064 64 E CA -0.306 56.062 56.400 -0.054 0.000 0.886 64 E CB 1.102 30.724 29.700 -0.130 0.000 1.036 64 E HN -0.115 nan 8.360 nan 0.000 0.413 65 R N 1.687 122.079 120.500 -0.180 0.000 2.438 65 R HA 0.325 4.635 4.340 -0.050 0.000 0.287 65 R C -0.755 175.364 176.300 -0.303 0.000 1.077 65 R CA 0.090 56.102 56.100 -0.146 0.000 1.034 65 R CB 0.403 30.615 30.300 -0.148 0.000 0.993 65 R HN 0.329 nan 8.270 nan 0.000 0.459 66 F N 2.484 122.398 119.950 -0.061 0.000 2.576 66 F HA 0.375 4.876 4.527 -0.045 0.000 0.313 66 F C -1.987 173.851 175.800 0.063 0.000 1.078 66 F CA -2.889 55.136 58.000 0.042 0.000 0.921 66 F CB 1.814 40.903 39.000 0.148 0.000 1.232 66 F HN 0.312 nan 8.300 nan 0.000 0.459 67 P HA 0.164 nan 4.420 nan 0.000 0.268 67 P C 0.634 178.134 177.300 0.333 0.000 1.205 67 P CA 0.138 63.363 63.100 0.208 0.000 0.771 67 P CB 0.724 32.526 31.700 0.171 0.000 0.858 68 L N 1.869 123.248 121.223 0.261 0.000 2.156 68 L HA -0.078 4.233 4.340 -0.050 0.000 0.208 68 L C 0.736 177.818 176.870 0.354 0.000 1.095 68 L CA 0.773 55.852 54.840 0.398 0.000 0.770 68 L CB -0.511 41.731 42.059 0.305 0.000 0.914 68 L HN 0.531 nan 8.230 nan 0.000 0.439 72 F N 3.070 123.245 119.950 0.375 0.000 2.333 72 F HA 0.353 4.850 4.527 -0.050 0.000 0.300 72 F C 1.663 177.691 175.800 0.380 0.000 1.083 72 F CA 1.216 59.523 58.000 0.512 0.000 1.395 72 F CB -0.504 38.729 39.000 0.388 0.000 1.056 72 F HN 0.130 nan 8.300 nan 0.000 0.529 73 K N 0.908 120.890 120.400 -0.697 0.000 2.211 73 K HA 0.018 4.308 4.320 -0.050 0.000 0.203 73 K C 2.468 178.982 176.600 -0.145 0.000 1.050 73 K CA 0.937 56.843 56.287 -0.635 0.000 0.945 73 K CB -0.685 31.447 32.500 -0.613 0.000 0.732 73 K HN 0.487 nan 8.250 nan 0.000 0.451 74 G N 0.599 109.389 108.800 -0.017 0.000 2.404 74 G HA2 -0.209 3.722 3.960 -0.050 0.000 0.215 74 G HA3 -0.209 3.722 3.960 -0.050 0.000 0.215 74 G C 1.256 176.271 174.900 0.192 0.000 1.174 74 G CA 0.461 45.654 45.100 0.156 0.000 0.780 74 G HN 0.179 nan 8.290 nan 0.000 0.537 75 F N 0.048 120.190 119.950 0.321 0.000 2.234 75 F HA 0.040 4.537 4.527 -0.049 0.000 0.299 75 F C 2.404 178.227 175.800 0.039 0.000 1.087 75 F CA 0.401 58.486 58.000 0.143 0.000 1.340 75 F CB -0.194 38.853 39.000 0.078 0.000 1.031 75 F HN 0.128 nan 8.300 nan 0.000 0.500 76 L N 0.827 122.197 121.223 0.245 0.000 2.012 76 L HA -0.156 4.154 4.340 -0.050 0.000 0.210 76 L C 2.439 179.309 176.870 -0.000 0.000 1.073 76 L CA 1.988 56.902 54.840 0.123 0.000 0.748 76 L CB -1.114 41.024 42.059 0.132 0.000 0.891 76 L HN 0.048 nan 8.230 nan 0.000 0.431 77 A N -0.430 122.404 122.820 0.023 0.000 1.908 77 A HA -0.129 4.161 4.320 -0.050 0.000 0.218 77 A C 2.464 180.033 177.584 -0.026 0.000 1.181 77 A CA 1.944 54.020 52.037 0.065 0.000 0.627 77 A CB -1.249 17.884 19.000 0.223 0.000 0.818 77 A HN 0.612 nan 8.150 nan 0.000 0.445 78 A N -0.177 122.455 122.820 -0.314 0.000 1.902 78 A HA 0.137 4.427 4.320 -0.050 0.000 0.217 78 A C 2.494 179.767 177.584 -0.518 0.000 1.181 78 A CA 2.135 53.809 52.037 -0.604 0.000 0.623 78 A CB -0.981 17.529 19.000 -0.817 0.000 0.818 78 A HN 1.082 nan 8.150 nan 0.000 0.443 79 A N -0.613 121.836 122.820 -0.619 0.000 1.933 79 A HA 0.021 4.311 4.320 -0.050 0.000 0.218 79 A C 2.220 179.455 177.584 -0.582 0.000 1.175 79 A CA 1.707 53.062 52.037 -1.136 0.000 0.628 79 A CB -0.878 17.659 19.000 -0.772 0.000 0.814 79 A HN 0.378 nan 8.150 nan 0.000 0.444 80 V N 0.154 119.900 119.914 -0.280 0.000 2.295 80 V HA -0.273 3.817 4.120 -0.050 0.000 0.246 80 V C 2.571 178.606 176.094 -0.097 0.000 1.049 80 V CA 1.997 64.222 62.300 -0.125 0.000 1.024 80 V CB -0.783 31.031 31.823 -0.016 0.000 0.648 80 V HN 0.579 nan 8.190 nan 0.000 0.447 81 L N 0.001 121.173 121.223 -0.085 0.000 2.042 81 L HA -0.199 4.111 4.340 -0.050 0.000 0.210 81 L C 2.726 179.531 176.870 -0.108 0.000 1.076 81 L CA 1.701 56.502 54.840 -0.065 0.000 0.749 81 L CB -0.792 41.222 42.059 -0.075 0.000 0.893 81 L HN 0.376 nan 8.230 nan 0.000 0.432 82 A N 0.067 122.766 122.820 -0.202 0.000 1.902 82 A HA -0.254 4.037 4.320 -0.050 0.000 0.217 82 A C 2.330 179.856 177.584 -0.096 0.000 1.181 82 A CA 1.833 53.791 52.037 -0.132 0.000 0.623 82 A CB -0.492 18.409 19.000 -0.165 0.000 0.818 82 A HN 0.303 nan 8.150 nan 0.000 0.443 83 R N 1.076 121.487 120.500 -0.148 0.000 2.096 83 R HA -0.119 4.191 4.340 -0.050 0.000 0.235 83 R C 2.288 178.566 176.300 -0.037 0.000 1.127 83 R CA 2.163 58.217 56.100 -0.078 0.000 0.968 83 R CB -0.760 29.487 30.300 -0.088 0.000 0.861 83 R HN 0.595 nan 8.270 nan 0.000 0.440 84 S N -0.267 115.412 115.700 -0.035 0.000 2.442 84 S HA -0.189 4.251 4.470 -0.050 0.000 0.236 84 S C 1.694 176.290 174.600 -0.008 0.000 1.007 84 S CA 1.068 59.261 58.200 -0.011 0.000 0.965 84 S CB -0.299 62.902 63.200 0.001 0.000 0.773 84 S HN 0.534 nan 8.310 nan 0.000 0.504 85 Q N 0.511 120.304 119.800 -0.013 0.000 2.291 85 Q HA 0.028 4.338 4.340 -0.050 0.000 0.205 85 Q C 1.642 177.643 176.000 0.002 0.000 0.970 85 Q CA 1.080 56.880 55.803 -0.004 0.000 0.876 85 Q CB -0.118 28.621 28.738 0.000 0.000 0.935 85 Q HN 0.753 nan 8.270 nan 0.000 0.455 86 Q N -0.709 119.091 119.800 0.001 0.000 2.171 86 Q HA 0.149 4.460 4.340 -0.050 0.000 0.218 86 Q C -0.397 175.606 176.000 0.006 0.000 0.822 86 Q CA 0.002 55.808 55.803 0.006 0.000 0.987 86 Q CB 1.203 29.947 28.738 0.009 0.000 1.144 86 Q HN 0.085 nan 8.270 nan 0.000 0.494 87 Q N 0.821 120.623 119.800 0.004 0.000 2.589 87 Q HA 0.409 4.720 4.340 -0.050 0.000 0.245 87 Q C -1.152 174.853 176.000 0.009 0.000 0.931 87 Q CA -0.236 55.572 55.803 0.007 0.000 0.730 87 Q CB 1.904 30.647 28.738 0.007 0.000 1.315 87 Q HN 0.208 nan 8.270 nan 0.000 0.469 88 A N 0.368 123.194 122.820 0.009 0.000 2.511 88 A HA 0.473 4.764 4.320 -0.050 0.000 0.242 88 A C 1.273 178.865 177.584 0.014 0.000 1.069 88 A CA 1.242 53.285 52.037 0.010 0.000 0.763 88 A CB -0.147 18.859 19.000 0.009 0.000 1.001 88 A HN 1.054 nan 8.150 nan 0.000 0.498 89 G N 1.022 109.831 108.800 0.015 0.000 2.159 89 G HA2 -0.214 3.716 3.960 -0.050 0.000 0.256 89 G HA3 -0.214 3.716 3.960 -0.050 0.000 0.256 89 G C 0.720 175.635 174.900 0.025 0.000 0.977 89 G CA 0.711 45.823 45.100 0.020 0.000 0.652 89 G HN 1.604 nan 8.290 nan 0.000 0.531 90 L N 0.494 121.732 121.223 0.024 0.000 2.017 90 L HA 0.142 4.452 4.340 -0.050 0.000 0.208 90 L C 2.706 179.600 176.870 0.041 0.000 1.073 90 L CA 2.607 57.464 54.840 0.028 0.000 0.745 90 L CB -0.462 41.610 42.059 0.022 0.000 0.894 90 L HN 0.381 nan 8.230 nan 0.000 0.432 91 L N -0.615 120.639 121.223 0.051 0.000 2.191 91 L HA -0.169 4.141 4.340 -0.050 0.000 0.212 91 L C 1.649 178.559 176.870 0.066 0.000 1.103 91 L CA 1.076 55.963 54.840 0.078 0.000 0.769 91 L CB -0.791 41.330 42.059 0.103 0.000 0.908 91 L HN 0.342 nan 8.230 nan 0.000 0.438 92 D N -0.836 119.593 120.400 0.048 0.000 2.340 92 D HA 0.000 4.610 4.640 -0.050 0.000 0.220 92 D C 0.611 176.932 176.300 0.035 0.000 1.039 92 D CA 0.345 54.369 54.000 0.040 0.000 0.866 92 D CB 0.198 41.017 40.800 0.032 0.000 0.913 92 D HN 0.177 nan 8.370 nan 0.000 0.523 93 T N 3.426 118.002 114.554 0.037 0.000 2.817 93 T HA 0.172 4.492 4.350 -0.050 0.000 0.295 93 T C -2.430 172.294 174.700 0.039 0.000 0.958 93 T CA -1.013 61.108 62.100 0.036 0.000 1.157 93 T CB 1.334 70.224 68.868 0.037 0.000 0.898 93 T HN -0.041 nan 8.240 nan 0.000 0.536 94 P HA 0.276 nan 4.420 nan 0.000 0.276 94 P C -0.647 176.689 177.300 0.061 0.000 1.235 94 P CA -0.487 62.640 63.100 0.044 0.000 0.772 94 P CB 0.425 32.145 31.700 0.034 0.000 0.871 95 I N 4.340 124.965 120.570 0.091 0.000 2.339 95 I HA 0.329 4.469 4.170 -0.050 0.000 0.290 95 I C 0.628 176.851 176.117 0.177 0.000 0.994 95 I CA -0.803 60.578 61.300 0.134 0.000 1.191 95 I CB 0.997 39.089 38.000 0.153 0.000 1.343 95 I HN 0.199 nan 8.210 nan 0.000 0.458 96 R N 6.752 127.324 120.500 0.119 0.000 2.428 96 R HA 0.611 4.921 4.340 -0.050 0.000 0.294 96 R C -0.887 175.492 176.300 0.132 0.000 1.000 96 R CA -0.575 55.544 56.100 0.031 0.000 0.960 96 R CB 1.170 31.463 30.300 -0.012 0.000 1.076 96 R HN 0.614 nan 8.270 nan 0.000 0.475 97 Y N -2.504 117.812 120.300 0.027 0.000 2.609 97 Y HA 0.761 5.281 4.550 -0.049 0.000 0.336 97 Y C -0.185 175.726 175.900 0.019 0.000 1.129 97 Y CA -1.384 56.730 58.100 0.023 0.000 1.040 97 Y CB 1.093 39.570 38.460 0.029 0.000 1.310 97 Y HN 0.631 nan 8.280 nan 0.000 0.460 98 G N 0.819 109.709 108.800 0.150 0.000 2.887 98 G HA2 0.346 4.276 3.960 -0.050 0.000 0.277 98 G HA3 0.346 4.276 3.960 -0.050 0.000 0.277 98 G C -0.250 174.734 174.900 0.140 0.000 1.346 98 G CA -1.198 43.944 45.100 0.070 0.000 1.058 98 G HN 0.624 nan 8.290 nan 0.000 0.535 99 K N 0.259 120.705 120.400 0.076 0.000 2.288 99 K HA -0.097 4.193 4.320 -0.050 0.000 0.201 99 K C 2.079 178.716 176.600 0.063 0.000 1.048 99 K CA 1.046 57.378 56.287 0.075 0.000 0.956 99 K CB 0.004 32.526 32.500 0.036 0.000 0.746 99 K HN 0.559 nan 8.250 nan 0.000 0.461 100 N N 1.244 119.975 118.700 0.051 0.000 2.453 100 N HA -0.122 4.588 4.740 -0.050 0.000 0.183 100 N C 1.345 176.874 175.510 0.030 0.000 1.041 100 N CA 1.211 54.279 53.050 0.030 0.000 0.900 100 N CB -0.194 38.302 38.487 0.015 0.000 0.961 100 N HN 0.036 nan 8.380 nan 0.000 0.443 101 A N 0.499 123.358 122.820 0.066 0.000 2.169 101 A HA 0.247 4.537 4.320 -0.050 0.000 0.212 101 A C 1.100 178.695 177.584 0.019 0.000 1.153 101 A CA -0.254 51.808 52.037 0.041 0.000 0.756 101 A CB -0.225 18.819 19.000 0.073 0.000 0.813 101 A HN 0.256 nan 8.150 nan 0.000 0.471 102 L N 0.035 121.286 121.223 0.048 0.000 2.439 102 L HA 0.395 4.705 4.340 -0.050 0.000 0.269 102 L C -0.094 176.791 176.870 0.024 0.000 1.179 102 L CA -0.120 54.741 54.840 0.034 0.000 0.828 102 L CB 1.185 43.274 42.059 0.051 0.000 1.106 102 L HN 0.063 nan 8.230 nan 0.000 0.467 103 V N 3.351 123.284 119.914 0.031 0.000 3.078 103 V HA 0.477 4.567 4.120 -0.050 0.000 0.311 103 V C -2.202 173.912 176.094 0.034 0.000 1.138 103 V CA -1.883 60.443 62.300 0.042 0.000 1.007 103 V CB 2.897 34.768 31.823 0.079 0.000 1.045 103 V HN 0.575 nan 8.190 nan 0.000 0.432 104 P HA 0.071 nan 4.420 nan 0.000 0.267 104 P C -1.035 176.292 177.300 0.046 0.000 1.201 104 P CA 0.565 63.609 63.100 -0.093 0.000 0.775 104 P CB 0.045 31.675 31.700 -0.117 0.000 0.854 105 W N -0.120 121.204 121.300 0.040 0.000 5.324 105 W HA -0.145 4.489 4.660 -0.044 0.000 0.404 105 W C -0.441 176.100 176.519 0.037 0.000 1.566 105 W CA 0.166 57.536 57.345 0.042 0.000 0.927 105 W CB -2.624 26.864 29.460 0.047 0.000 2.757 105 W HN 0.149 nan 8.180 nan 0.000 1.382 106 S N -0.445 115.356 115.700 0.169 0.000 2.204 106 S HA 0.170 4.610 4.470 -0.050 0.000 0.178 106 S C -1.031 173.618 174.600 0.081 0.000 1.493 106 S CA -0.733 57.534 58.200 0.112 0.000 1.266 106 S CB 0.760 63.998 63.200 0.063 0.000 1.232 106 S HN -0.021 nan 8.310 nan 0.000 0.406 107 P HA -0.087 nan 4.420 nan 0.000 0.215 107 P C 1.217 178.520 177.300 0.005 0.000 1.153 107 P CA 0.997 64.129 63.100 0.055 0.000 0.853 107 P CB 0.055 31.801 31.700 0.078 0.000 0.788 108 I N -0.180 120.380 120.570 -0.016 0.000 2.296 108 I HA -0.093 4.048 4.170 -0.050 0.000 0.242 108 I C 2.392 178.611 176.117 0.169 0.000 1.087 108 I CA 1.815 63.128 61.300 0.022 0.000 1.393 108 I CB -2.047 35.896 38.000 -0.096 0.000 1.093 108 I HN 0.050 nan 8.210 nan 0.000 0.421 109 S N 0.726 116.487 115.700 0.102 0.000 2.399 109 S HA -0.199 4.241 4.470 -0.050 0.000 0.231 109 S C 1.838 176.588 174.600 0.250 0.000 1.022 109 S CA 1.141 59.432 58.200 0.151 0.000 0.983 109 S CB -0.530 62.618 63.200 -0.087 0.000 0.803 109 S HN 0.466 nan 8.310 nan 0.000 0.480 110 E N 1.987 122.272 120.200 0.142 0.000 2.077 110 E HA -0.203 4.118 4.350 -0.050 0.000 0.193 110 E C 1.920 178.572 176.600 0.086 0.000 0.989 110 E CA 1.410 57.878 56.400 0.113 0.000 0.800 110 E CB -0.243 29.484 29.700 0.045 0.000 0.746 110 E HN 0.494 nan 8.360 nan 0.000 0.452 111 K N -0.521 119.912 120.400 0.055 0.000 2.217 111 K HA -0.088 4.202 4.320 -0.050 0.000 0.202 111 K C 1.258 177.730 176.600 -0.214 0.000 1.051 111 K CA 0.924 57.153 56.287 -0.097 0.000 0.952 111 K CB -0.301 32.096 32.500 -0.172 0.000 0.736 111 K HN 0.156 nan 8.250 nan 0.000 0.453 112 Y N -0.292 120.044 120.300 0.059 0.000 2.485 112 Y HA 0.148 4.668 4.550 -0.050 0.000 0.260 112 Y C 1.201 177.086 175.900 -0.026 0.000 1.173 112 Y CA -0.345 57.780 58.100 0.041 0.000 1.252 112 Y CB 0.189 38.698 38.460 0.081 0.000 1.123 112 Y HN -0.026 nan 8.280 nan 0.000 0.524 113 L N 0.576 121.839 121.223 0.066 0.000 2.021 113 L HA -0.304 4.007 4.340 -0.050 0.000 0.215 113 L C 2.527 179.243 176.870 -0.257 0.000 1.074 113 L CA 2.725 57.468 54.840 -0.161 0.000 0.760 113 L CB -0.920 41.133 42.059 -0.011 0.000 0.889 113 L HN 0.396 nan 8.230 nan 0.000 0.433 114 T N -5.271 109.205 114.554 -0.130 0.000 3.007 114 T HA -0.096 4.225 4.350 -0.050 0.000 0.270 114 T C 1.424 176.068 174.700 -0.094 0.000 1.107 114 T CA 1.304 63.338 62.100 -0.110 0.000 1.118 114 T CB -0.827 67.995 68.868 -0.077 0.000 0.889 114 T HN 0.616 nan 8.240 nan 0.000 0.506 115 T N -2.782 111.734 114.554 -0.063 0.000 2.975 115 T HA 0.548 4.868 4.350 -0.050 0.000 0.257 115 T C 1.227 175.912 174.700 -0.026 0.000 1.003 115 T CA 0.271 62.363 62.100 -0.013 0.000 0.932 115 T CB -0.032 68.878 68.868 0.070 0.000 1.087 115 T HN 1.086 nan 8.240 nan 0.000 0.512 116 G N 1.476 110.211 108.800 -0.108 0.000 2.828 116 G HA2 -0.003 3.927 3.960 -0.050 0.000 0.463 116 G HA3 -0.003 3.927 3.960 -0.050 0.000 0.463 116 G C -0.820 174.146 174.900 0.110 0.000 1.394 116 G CA -0.336 44.723 45.100 -0.069 0.000 0.862 116 G HN 0.624 nan 8.290 nan 0.000 0.540 117 M N 0.357 120.060 119.600 0.171 0.000 2.531 117 M HA 0.503 4.953 4.480 -0.050 0.000 0.286 117 M C 0.691 177.019 176.300 0.047 0.000 1.232 117 M CA -0.375 54.958 55.300 0.055 0.000 0.877 117 M CB 2.596 35.216 32.600 0.033 0.000 1.726 117 M HN 1.138 nan 8.290 nan 0.000 0.463 118 T N -1.265 113.288 114.554 -0.002 0.000 2.813 118 T HA 0.254 4.574 4.350 -0.050 0.000 0.297 118 T C 1.086 175.793 174.700 0.012 0.000 1.036 118 T CA -0.800 61.310 62.100 0.016 0.000 1.044 118 T CB 0.770 69.648 68.868 0.017 0.000 0.993 118 T HN 0.417 nan 8.240 nan 0.000 0.535 119 V N 1.980 121.911 119.914 0.029 0.000 2.332 119 V HA -0.168 3.922 4.120 -0.050 0.000 0.248 119 V C 3.084 179.190 176.094 0.019 0.000 1.055 119 V CA 2.377 64.692 62.300 0.025 0.000 1.038 119 V CB -1.703 30.145 31.823 0.042 0.000 0.651 119 V HN 1.087 nan 8.190 nan 0.000 0.450 120 A N -0.304 122.558 122.820 0.070 0.000 1.877 120 A HA -0.263 4.027 4.320 -0.050 0.000 0.216 120 A C 2.169 179.751 177.584 -0.002 0.000 1.186 120 A CA 2.001 54.126 52.037 0.148 0.000 0.620 120 A CB -0.499 18.634 19.000 0.222 0.000 0.822 120 A HN 0.632 nan 8.150 nan 0.000 0.443 121 E N -0.195 119.983 120.200 -0.036 0.000 2.110 121 E HA -0.134 4.186 4.350 -0.050 0.000 0.193 121 E C 1.952 178.449 176.600 -0.173 0.000 0.988 121 E CA 1.082 57.411 56.400 -0.118 0.000 0.804 121 E CB -0.297 29.306 29.700 -0.162 0.000 0.745 121 E HN 0.622 nan 8.360 nan 0.000 0.458 122 L N 0.707 121.847 121.223 -0.138 0.000 2.046 122 L HA -0.200 4.111 4.340 -0.050 0.000 0.208 122 L C 2.521 179.254 176.870 -0.228 0.000 1.077 122 L CA 1.002 55.755 54.840 -0.144 0.000 0.747 122 L CB -0.327 41.678 42.059 -0.090 0.000 0.896 122 L HN 0.072 nan 8.230 nan 0.000 0.432 123 S N -0.007 115.499 115.700 -0.322 0.000 2.356 123 S HA -0.187 4.253 4.470 -0.050 0.000 0.223 123 S C 2.217 176.295 174.600 -0.871 0.000 1.032 123 S CA 1.199 59.055 58.200 -0.574 0.000 1.005 123 S CB -0.412 62.358 63.200 -0.717 0.000 0.867 123 S HN 0.499 nan 8.310 nan 0.000 0.449 124 A N 1.683 123.919 122.820 -0.974 0.000 1.908 124 A HA 0.028 4.318 4.320 -0.050 0.000 0.218 124 A C 2.359 179.758 177.584 -0.308 0.000 1.181 124 A CA 1.846 53.392 52.037 -0.818 0.000 0.627 124 A CB -1.109 17.656 19.000 -0.391 0.000 0.818 124 A HN 0.530 nan 8.150 nan 0.000 0.445 125 A N -0.284 122.420 122.820 -0.192 0.000 1.898 125 A HA 0.206 4.496 4.320 -0.050 0.000 0.216 125 A C 2.518 180.089 177.584 -0.021 0.000 1.181 125 A CA 1.999 54.025 52.037 -0.019 0.000 0.620 125 A CB -1.025 17.927 19.000 -0.081 0.000 0.819 125 A HN 1.064 nan 8.150 nan 0.000 0.442 126 A N -0.612 122.128 122.820 -0.133 0.000 1.902 126 A HA 0.003 4.293 4.320 -0.050 0.000 0.217 126 A C 2.237 179.724 177.584 -0.160 0.000 1.181 126 A CA 1.887 53.842 52.037 -0.138 0.000 0.623 126 A CB -0.836 18.061 19.000 -0.172 0.000 0.818 126 A HN 0.374 nan 8.150 nan 0.000 0.443 127 V N -0.366 119.429 119.914 -0.199 0.000 2.323 127 V HA -0.229 3.861 4.120 -0.050 0.000 0.244 127 V C 2.462 178.457 176.094 -0.164 0.000 1.041 127 V CA 2.132 64.333 62.300 -0.165 0.000 1.025 127 V CB -0.725 31.027 31.823 -0.118 0.000 0.656 127 V HN 0.655 nan 8.190 nan 0.000 0.451 128 Q N -2.029 117.676 119.800 -0.157 0.000 2.402 128 Q HA 0.064 4.374 4.340 -0.050 0.000 0.206 128 Q C 1.001 176.694 176.000 -0.511 0.000 0.919 128 Q CA 0.833 56.461 55.803 -0.292 0.000 0.923 128 Q CB 0.357 28.933 28.738 -0.271 0.000 1.048 128 Q HN 0.749 nan 8.270 nan 0.000 0.515 129 Y N -1.392 118.851 120.300 -0.095 0.000 2.626 129 Y HA 0.249 4.771 4.550 -0.047 0.000 0.248 129 Y C 0.605 176.466 175.900 -0.064 0.000 1.147 129 Y CA -0.366 57.699 58.100 -0.060 0.000 1.219 129 Y CB 1.195 39.642 38.460 -0.021 0.000 1.279 129 Y HN -0.175 nan 8.280 nan 0.000 0.541 130 S N 1.628 117.324 115.700 -0.006 0.000 3.533 130 S HA -0.231 4.209 4.470 -0.050 0.000 0.347 130 S C -0.009 174.607 174.600 0.027 0.000 1.101 130 S CA 0.746 58.917 58.200 -0.048 0.000 1.009 130 S CB -1.160 61.981 63.200 -0.098 0.000 0.916 130 S HN 0.590 nan 8.310 nan 0.000 0.496 131 D N 0.791 121.226 120.400 0.059 0.000 2.412 131 D HA 0.065 4.675 4.640 -0.050 0.000 0.257 131 D C 1.278 177.616 176.300 0.064 0.000 1.217 131 D CA 0.027 54.075 54.000 0.079 0.000 0.897 131 D CB 0.355 41.180 40.800 0.042 0.000 1.132 131 D HN 0.351 nan 8.370 nan 0.000 0.493 132 N N 3.157 121.929 118.700 0.119 0.000 2.135 132 N HA -0.102 4.609 4.740 -0.050 0.000 0.186 132 N C 1.542 177.118 175.510 0.109 0.000 1.027 132 N CA 1.269 54.404 53.050 0.142 0.000 0.849 132 N CB -0.314 38.290 38.487 0.195 0.000 1.002 132 N HN 0.563 nan 8.380 nan 0.000 0.425 133 A N 0.909 123.761 122.820 0.053 0.000 1.969 133 A HA 0.058 4.348 4.320 -0.050 0.000 0.218 133 A C 2.317 179.861 177.584 -0.068 0.000 1.169 133 A CA 1.781 53.809 52.037 -0.015 0.000 0.635 133 A CB -0.694 18.256 19.000 -0.084 0.000 0.810 133 A HN 0.313 nan 8.150 nan 0.000 0.445 134 A N 0.048 122.825 122.820 -0.071 0.000 1.877 134 A HA 0.143 4.434 4.320 -0.050 0.000 0.216 134 A C 2.526 180.099 177.584 -0.018 0.000 1.186 134 A CA 2.122 54.105 52.037 -0.088 0.000 0.620 134 A CB -1.089 17.859 19.000 -0.086 0.000 0.822 134 A HN 1.057 nan 8.150 nan 0.000 0.443 135 A N 0.267 123.105 122.820 0.029 0.000 1.883 135 A HA -0.232 4.058 4.320 -0.050 0.000 0.217 135 A C 1.930 179.642 177.584 0.214 0.000 1.186 135 A CA 1.991 54.086 52.037 0.097 0.000 0.624 135 A CB -0.712 18.359 19.000 0.118 0.000 0.822 135 A HN 0.540 nan 8.150 nan 0.000 0.444 136 N N 0.080 118.932 118.700 0.254 0.000 2.166 136 N HA -0.098 4.613 4.740 -0.050 0.000 0.186 136 N C 1.605 177.307 175.510 0.320 0.000 1.019 136 N CA 1.327 54.611 53.050 0.390 0.000 0.856 136 N CB -0.526 38.163 38.487 0.336 0.000 0.993 136 N HN 0.524 nan 8.380 nan 0.000 0.426 137 L N 0.326 121.631 121.223 0.136 0.000 2.083 137 L HA -0.094 4.216 4.340 -0.050 0.000 0.209 137 L C 2.102 179.040 176.870 0.113 0.000 1.083 137 L CA 0.768 55.660 54.840 0.086 0.000 0.752 137 L CB -0.322 41.714 42.059 -0.038 0.000 0.899 137 L HN 0.138 nan 8.230 nan 0.000 0.433 138 L N -0.932 120.345 121.223 0.091 0.000 2.109 138 L HA -0.190 4.120 4.340 -0.050 0.000 0.207 138 L C 2.473 179.398 176.870 0.092 0.000 1.086 138 L CA 0.879 55.760 54.840 0.069 0.000 0.760 138 L CB -0.390 41.685 42.059 0.027 0.000 0.910 138 L HN 0.236 nan 8.230 nan 0.000 0.437 139 L N 0.090 121.388 121.223 0.126 0.000 2.042 139 L HA -0.275 4.035 4.340 -0.050 0.000 0.210 139 L C 2.738 179.664 176.870 0.094 0.000 1.076 139 L CA 1.486 56.333 54.840 0.011 0.000 0.749 139 L CB -0.439 41.471 42.059 -0.250 0.000 0.893 139 L HN 0.259 nan 8.230 nan 0.000 0.432 140 K N -0.186 120.409 120.400 0.326 0.000 2.063 140 K HA -0.207 4.084 4.320 -0.050 0.000 0.208 140 K C 2.013 178.720 176.600 0.178 0.000 1.048 140 K CA 1.299 57.797 56.287 0.351 0.000 0.928 140 K CB 0.084 32.766 32.500 0.303 0.000 0.713 140 K HN 0.200 nan 8.250 nan 0.000 0.442 141 E N 0.482 120.755 120.200 0.122 0.000 2.153 141 E HA -0.164 4.157 4.350 -0.050 0.000 0.194 141 E C 1.589 178.220 176.600 0.053 0.000 0.988 141 E CA 0.974 57.419 56.400 0.075 0.000 0.811 141 E CB 0.052 29.784 29.700 0.053 0.000 0.746 141 E HN 0.409 nan 8.360 nan 0.000 0.466 142 L N -0.547 120.702 121.223 0.043 0.000 2.700 142 L HA 0.223 4.533 4.340 -0.050 0.000 0.234 142 L C 0.933 177.818 176.870 0.025 0.000 1.156 142 L CA 0.220 55.069 54.840 0.016 0.000 0.946 142 L CB 0.266 42.317 42.059 -0.014 0.000 1.216 142 L HN 0.154 nan 8.230 nan 0.000 0.493 143 G N 0.044 108.877 108.800 0.055 0.000 2.149 143 G HA2 -0.072 3.858 3.960 -0.050 0.000 0.235 143 G HA3 -0.072 3.858 3.960 -0.050 0.000 0.235 143 G C 0.634 175.555 174.900 0.035 0.000 1.018 143 G CA 0.109 45.248 45.100 0.065 0.000 0.728 143 G HN 0.796 nan 8.290 nan 0.000 0.508 144 G N -1.235 107.546 108.800 -0.031 0.000 2.782 144 G HA2 0.092 4.022 3.960 -0.050 0.000 0.228 144 G HA3 0.092 4.022 3.960 -0.050 0.000 0.228 144 G C -0.769 173.915 174.900 -0.360 0.000 1.372 144 G CA 0.214 45.128 45.100 -0.310 0.000 0.862 144 G HN 0.629 nan 8.290 nan 0.000 0.547 145 P HA -0.100 nan 4.420 nan 0.000 0.216 145 P C 2.260 179.484 177.300 -0.127 0.000 1.154 145 P CA 3.252 66.133 63.100 -0.364 0.000 0.865 145 P CB -0.165 31.277 31.700 -0.430 0.000 0.789 146 A N -0.437 122.331 122.820 -0.087 0.000 1.933 146 A HA -0.072 4.218 4.320 -0.050 0.000 0.218 146 A C 2.490 180.082 177.584 0.014 0.000 1.175 146 A CA 2.013 54.041 52.037 -0.015 0.000 0.628 146 A CB -1.816 17.185 19.000 0.002 0.000 0.814 146 A HN 0.284 nan 8.150 nan 0.000 0.444 147 G N -0.059 108.742 108.800 0.003 0.000 2.421 147 G HA2 -0.161 3.769 3.960 -0.050 0.000 0.216 147 G HA3 -0.161 3.769 3.960 -0.050 0.000 0.216 147 G C 1.481 176.417 174.900 0.060 0.000 1.171 147 G CA 1.212 46.329 45.100 0.028 0.000 0.775 147 G HN 0.487 nan 8.290 nan 0.000 0.543 148 L N 1.122 122.378 121.223 0.055 0.000 2.012 148 L HA -0.043 4.267 4.340 -0.050 0.000 0.210 148 L C 2.897 179.848 176.870 0.135 0.000 1.073 148 L CA 2.706 57.616 54.840 0.117 0.000 0.748 148 L CB -1.125 41.033 42.059 0.164 0.000 0.891 148 L HN 0.212 nan 8.230 nan 0.000 0.431 149 T N -0.022 114.642 114.554 0.183 0.000 2.720 149 T HA -0.176 4.144 4.350 -0.050 0.000 0.268 149 T C 1.899 176.638 174.700 0.066 0.000 1.037 149 T CA 1.418 63.645 62.100 0.213 0.000 1.144 149 T CB -0.594 68.383 68.868 0.183 0.000 0.864 149 T HN 0.539 nan 8.240 nan 0.000 0.444 150 A N 0.914 123.767 122.820 0.055 0.000 1.972 150 A HA -0.015 4.275 4.320 -0.050 0.000 0.219 150 A C 1.990 179.581 177.584 0.011 0.000 1.169 150 A CA 1.263 53.315 52.037 0.025 0.000 0.635 150 A CB -0.873 18.149 19.000 0.037 0.000 0.810 150 A HN 0.521 nan 8.150 nan 0.000 0.446 151 F N 0.250 120.150 119.950 -0.084 0.000 2.146 151 F HA -0.155 4.342 4.527 -0.051 0.000 0.298 151 F C 2.162 177.860 175.800 -0.170 0.000 1.096 151 F CA 1.813 59.746 58.000 -0.111 0.000 1.275 151 F CB -0.224 38.712 39.000 -0.107 0.000 1.008 151 F HN 0.086 nan 8.300 nan 0.000 0.480 152 M N 0.412 119.756 119.600 -0.426 0.000 2.117 152 M HA -0.156 4.295 4.480 -0.050 0.000 0.262 152 M C 2.176 178.219 176.300 -0.428 0.000 1.065 152 M CA 1.364 56.295 55.300 -0.615 0.000 1.114 152 M CB -1.261 30.867 32.600 -0.786 0.000 1.361 152 M HN 0.142 nan 8.290 nan 0.000 0.408 153 R N 0.451 120.800 120.500 -0.250 0.000 2.105 153 R HA -0.098 4.213 4.340 -0.050 0.000 0.239 153 R C 2.358 178.529 176.300 -0.215 0.000 1.135 153 R CA 1.833 57.826 56.100 -0.178 0.000 0.967 153 R CB -1.252 28.990 30.300 -0.097 0.000 0.861 153 R HN 0.584 nan 8.270 nan 0.000 0.442 154 S N 1.168 116.705 115.700 -0.272 0.000 2.447 154 S HA -0.078 4.362 4.470 -0.050 0.000 0.233 154 S C 1.931 176.352 174.600 -0.299 0.000 1.006 154 S CA 0.978 59.031 58.200 -0.245 0.000 0.957 154 S CB -0.462 62.619 63.200 -0.198 0.000 0.773 154 S HN 0.531 nan 8.310 nan 0.000 0.507 155 I N -2.588 117.718 120.570 -0.440 0.000 3.812 155 I HA 0.545 4.685 4.170 -0.050 0.000 0.320 155 I C 1.299 177.272 176.117 -0.240 0.000 1.276 155 I CA 0.221 61.311 61.300 -0.349 0.000 1.164 155 I CB -0.456 37.277 38.000 -0.444 0.000 1.009 155 I HN 0.380 nan 8.210 nan 0.000 0.431 156 G N 1.524 110.194 108.800 -0.217 0.000 2.134 156 G HA2 -0.248 3.682 3.960 -0.050 0.000 0.209 156 G HA3 -0.248 3.682 3.960 -0.050 0.000 0.209 156 G C -0.304 174.499 174.900 -0.161 0.000 0.993 156 G CA 0.151 45.156 45.100 -0.158 0.000 0.669 156 G HN 0.553 nan 8.290 nan 0.000 0.519 157 D N 1.274 121.551 120.400 -0.204 0.000 2.396 157 D HA 0.494 5.104 4.640 -0.050 0.000 0.225 157 D C 1.712 177.936 176.300 -0.127 0.000 1.121 157 D CA 0.433 54.322 54.000 -0.185 0.000 0.853 157 D CB 0.814 41.453 40.800 -0.269 0.000 1.043 157 D HN 0.238 nan 8.370 nan 0.000 0.500 158 T N -0.328 114.168 114.554 -0.097 0.000 3.086 158 T HA 0.042 4.362 4.350 -0.050 0.000 0.250 158 T C 1.310 175.979 174.700 -0.051 0.000 1.074 158 T CA 0.194 62.252 62.100 -0.069 0.000 0.988 158 T CB 0.243 69.069 68.868 -0.069 0.000 0.988 158 T HN 0.217 nan 8.240 nan 0.000 0.530 159 T N 0.886 115.411 114.554 -0.048 0.000 3.021 159 T HA 0.287 4.608 4.350 -0.050 0.000 0.245 159 T C 0.231 174.921 174.700 -0.017 0.000 1.028 159 T CA -0.477 61.594 62.100 -0.047 0.000 1.139 159 T CB -0.315 68.510 68.868 -0.073 0.000 0.884 159 T HN 0.485 nan 8.240 nan 0.000 0.457 160 F N 5.019 124.876 119.950 -0.155 0.000 2.608 160 F HA 0.195 4.691 4.527 -0.051 0.000 0.380 160 F C 0.574 176.311 175.800 -0.105 0.000 1.083 160 F CA -0.407 57.505 58.000 -0.146 0.000 1.266 160 F CB 0.411 39.279 39.000 -0.221 0.000 1.076 160 F HN 0.034 nan 8.300 nan 0.000 0.574 161 R N 6.289 126.438 120.500 -0.584 0.000 2.533 161 R HA 0.647 4.957 4.340 -0.050 0.000 0.288 161 R C -2.388 173.531 176.300 -0.635 0.000 1.039 161 R CA -1.188 54.672 56.100 -0.400 0.000 0.909 161 R CB 1.457 31.641 30.300 -0.194 0.000 1.195 161 R HN 0.666 nan 8.270 nan 0.000 0.438 162 L N 2.357 123.343 121.223 -0.395 0.000 2.322 162 L HA 0.429 4.739 4.340 -0.050 0.000 0.281 162 L C -0.664 176.078 176.870 -0.215 0.000 1.014 162 L CA 0.209 54.855 54.840 -0.323 0.000 0.815 162 L CB 1.963 43.889 42.059 -0.222 0.000 1.247 162 L HN 0.839 nan 8.230 nan 0.000 0.421 163 D N 1.887 122.157 120.400 -0.217 0.000 2.482 163 D HA 0.246 4.856 4.640 -0.050 0.000 0.251 163 D C 0.103 176.329 176.300 -0.124 0.000 1.073 163 D CA 0.188 54.105 54.000 -0.139 0.000 0.892 163 D CB 0.566 41.306 40.800 -0.099 0.000 1.202 163 D HN 0.382 nan 8.370 nan 0.000 0.496 164 R N -0.825 119.579 120.500 -0.160 0.000 2.950 164 R HA 0.565 4.875 4.340 -0.050 0.000 0.253 164 R C -1.190 175.011 176.300 -0.164 0.000 1.168 164 R CA -0.883 55.190 56.100 -0.045 0.000 1.014 164 R CB 1.225 31.547 30.300 0.037 0.000 1.228 164 R HN -0.071 nan 8.270 nan 0.000 0.487 165 W N 0.160 121.415 121.300 -0.075 0.000 2.492 165 W HA 0.352 4.982 4.660 -0.050 0.000 0.373 165 W C 0.108 176.621 176.519 -0.010 0.000 1.323 165 W CA -0.522 56.791 57.345 -0.054 0.000 1.406 165 W CB 0.383 29.843 29.460 0.001 0.000 1.398 165 W HN 0.120 nan 8.180 nan 0.000 0.671 166 E N 1.362 121.758 120.200 0.326 0.000 2.316 166 E HA 0.105 4.425 4.350 -0.050 0.000 0.275 166 E C 0.495 177.229 176.600 0.222 0.000 1.029 166 E CA 0.092 56.652 56.400 0.267 0.000 0.871 166 E CB 0.828 30.712 29.700 0.307 0.000 1.022 166 E HN 0.446 nan 8.360 nan 0.000 0.418 167 L N 2.265 123.591 121.223 0.172 0.000 2.640 167 L HA 0.036 4.346 4.340 -0.050 0.000 0.230 167 L C 1.386 178.342 176.870 0.142 0.000 1.123 167 L CA 0.051 54.992 54.840 0.169 0.000 0.900 167 L CB 0.133 42.287 42.059 0.157 0.000 1.146 167 L HN 0.307 nan 8.230 nan 0.000 0.484 168 E N 1.038 121.317 120.200 0.132 0.000 2.209 168 E HA -0.204 4.116 4.350 -0.050 0.000 0.196 168 E C 1.950 178.602 176.600 0.086 0.000 0.993 168 E CA 1.076 57.540 56.400 0.106 0.000 0.819 168 E CB -0.307 29.456 29.700 0.104 0.000 0.745 168 E HN 0.467 nan 8.360 nan 0.000 0.477 169 L N -0.822 120.445 121.223 0.073 0.000 2.549 169 L HA 0.043 4.353 4.340 -0.050 0.000 0.229 169 L C 0.956 177.861 176.870 0.058 0.000 1.158 169 L CA 1.319 56.172 54.840 0.021 0.000 0.842 169 L CB -0.357 41.655 42.059 -0.079 0.000 0.952 169 L HN -0.035 nan 8.230 nan 0.000 0.452 170 N N 0.280 119.039 118.700 0.097 0.000 2.383 170 N HA -0.020 4.691 4.740 -0.050 0.000 0.192 170 N C 1.672 177.257 175.510 0.124 0.000 1.141 170 N CA 0.836 53.955 53.050 0.116 0.000 0.851 170 N CB 0.171 38.735 38.487 0.128 0.000 0.976 170 N HN 0.699 nan 8.380 nan 0.000 0.465 171 S N 0.953 116.717 115.700 0.108 0.000 2.399 171 S HA -0.056 4.384 4.470 -0.050 0.000 0.231 171 S C 1.409 176.106 174.600 0.162 0.000 1.022 171 S CA 0.783 59.063 58.200 0.133 0.000 0.983 171 S CB -0.234 63.025 63.200 0.098 0.000 0.803 171 S HN 0.332 nan 8.310 nan 0.000 0.480 172 A N 0.485 123.358 122.820 0.089 0.000 2.832 172 A HA -0.169 4.121 4.320 -0.050 0.000 0.280 172 A C 0.283 177.750 177.584 -0.195 0.000 1.464 172 A CA 0.858 52.925 52.037 0.049 0.000 0.804 172 A CB -2.698 16.415 19.000 0.188 0.000 1.020 172 A HN 0.680 nan 8.150 nan 0.000 0.563 173 I N 0.507 120.946 120.570 -0.219 0.000 2.683 173 I HA 0.151 4.291 4.170 -0.050 0.000 0.286 173 I C -1.663 174.199 176.117 -0.426 0.000 1.175 173 I CA -1.495 59.545 61.300 -0.435 0.000 1.429 173 I CB 0.349 38.247 38.000 -0.170 0.000 1.371 173 I HN 0.119 nan 8.210 nan 0.000 0.569 174 P HA 0.002 nan 4.420 nan 0.000 0.265 174 P C 0.246 177.427 177.300 -0.200 0.000 1.193 174 P CA 0.499 63.405 63.100 -0.323 0.000 0.765 174 P CB 0.654 32.192 31.700 -0.270 0.000 0.823 175 S N -0.915 114.685 115.700 -0.166 0.000 2.929 175 S HA -0.194 4.246 4.470 -0.050 0.000 0.271 175 S C 0.399 174.931 174.600 -0.114 0.000 1.295 175 S CA 1.160 59.282 58.200 -0.129 0.000 1.277 175 S CB -1.908 61.231 63.200 -0.102 0.000 1.557 175 S HN 0.717 nan 8.310 nan 0.000 0.666 176 D N 1.101 121.427 120.400 -0.122 0.000 2.317 176 D HA 0.631 5.241 4.640 -0.050 0.000 0.252 176 D C 0.793 177.036 176.300 -0.096 0.000 1.174 176 D CA 0.502 54.444 54.000 -0.097 0.000 0.866 176 D CB 1.114 41.859 40.800 -0.092 0.000 1.127 176 D HN 0.267 nan 8.370 nan 0.000 0.467 177 A N 5.141 127.908 122.820 -0.088 0.000 2.167 177 A HA 0.000 4.290 4.320 -0.050 0.000 0.214 177 A C 1.158 178.682 177.584 -0.099 0.000 1.151 177 A CA 0.223 52.203 52.037 -0.095 0.000 0.735 177 A CB -0.065 18.883 19.000 -0.088 0.000 0.802 177 A HN 0.571 nan 8.150 nan 0.000 0.467 178 R N 1.395 121.843 120.500 -0.086 0.000 2.585 178 R HA 0.105 4.415 4.340 -0.050 0.000 0.275 178 R C -0.606 175.626 176.300 -0.113 0.000 1.018 178 R CA 0.495 56.539 56.100 -0.094 0.000 1.072 178 R CB -0.051 30.209 30.300 -0.066 0.000 0.953 178 R HN 0.368 nan 8.270 nan 0.000 0.419 179 D N 0.611 120.911 120.400 -0.166 0.000 2.705 179 D HA -0.148 4.462 4.640 -0.050 0.000 0.240 179 D C -0.330 175.874 176.300 -0.159 0.000 1.137 179 D CA 1.709 55.589 54.000 -0.199 0.000 0.677 179 D CB -0.992 39.725 40.800 -0.139 0.000 1.049 179 D HN 0.758 nan 8.370 nan 0.000 0.427 180 T N -3.969 110.457 114.554 -0.213 0.000 2.883 180 T HA 0.749 5.069 4.350 -0.050 0.000 0.296 180 T C -0.223 174.350 174.700 -0.212 0.000 1.117 180 T CA -0.542 61.477 62.100 -0.135 0.000 1.006 180 T CB 3.317 72.128 68.868 -0.096 0.000 1.191 180 T HN 0.055 nan 8.240 nan 0.000 0.508 181 S N -0.306 115.317 115.700 -0.128 0.000 2.880 181 S HA 0.832 5.272 4.470 -0.050 0.000 0.308 181 S C -1.121 173.413 174.600 -0.110 0.000 1.195 181 S CA -0.308 57.815 58.200 -0.128 0.000 0.866 181 S CB 1.130 64.283 63.200 -0.077 0.000 1.254 181 S HN 1.447 nan 8.310 nan 0.000 0.571 182 S N 0.622 116.250 115.700 -0.120 0.000 2.621 182 S HA 0.628 5.068 4.470 -0.050 0.000 0.302 182 S C -2.463 172.022 174.600 -0.191 0.000 1.093 182 S CA -1.246 56.901 58.200 -0.090 0.000 1.017 182 S CB 1.313 64.468 63.200 -0.076 0.000 1.077 182 S HN 0.407 nan 8.310 nan 0.000 0.517 183 P HA -0.088 nan 4.420 nan 0.000 0.215 183 P C 1.584 178.835 177.300 -0.082 0.000 1.153 183 P CA 1.035 64.060 63.100 -0.126 0.000 0.853 183 P CB 0.050 31.735 31.700 -0.025 0.000 0.788 184 R N -0.133 120.226 120.500 -0.235 0.000 2.075 184 R HA -0.086 4.225 4.340 -0.050 0.000 0.232 184 R C 2.088 178.176 176.300 -0.353 0.000 1.126 184 R CA 1.665 57.401 56.100 -0.608 0.000 0.963 184 R CB -0.884 28.871 30.300 -0.908 0.000 0.858 184 R HN 0.042 nan 8.270 nan 0.000 0.435 185 A N 0.442 123.122 122.820 -0.234 0.000 1.902 185 A HA -0.107 4.183 4.320 -0.050 0.000 0.217 185 A C 2.278 179.783 177.584 -0.132 0.000 1.181 185 A CA 1.642 53.575 52.037 -0.174 0.000 0.623 185 A CB -0.659 18.258 19.000 -0.138 0.000 0.818 185 A HN 0.229 nan 8.150 nan 0.000 0.443 186 V N -0.195 119.671 119.914 -0.080 0.000 2.252 186 V HA -0.283 3.807 4.120 -0.050 0.000 0.249 186 V C 2.779 178.915 176.094 0.070 0.000 1.056 186 V CA 2.649 64.976 62.300 0.044 0.000 1.022 186 V CB -1.354 30.553 31.823 0.140 0.000 0.641 186 V HN 0.624 nan 8.190 nan 0.000 0.445 187 T N -0.596 114.000 114.554 0.069 0.000 2.708 187 T HA -0.204 4.116 4.350 -0.050 0.000 0.266 187 T C 1.814 176.558 174.700 0.073 0.000 1.037 187 T CA 1.735 63.906 62.100 0.118 0.000 1.146 187 T CB -0.279 68.757 68.868 0.280 0.000 0.865 187 T HN 0.599 nan 8.240 nan 0.000 0.435 188 E N 0.870 121.072 120.200 0.004 0.000 2.085 188 E HA -0.095 4.225 4.350 -0.050 0.000 0.194 188 E C 2.579 179.168 176.600 -0.019 0.000 0.994 188 E CA 1.267 57.657 56.400 -0.017 0.000 0.801 188 E CB -0.108 29.540 29.700 -0.085 0.000 0.743 188 E HN 0.317 nan 8.360 nan 0.000 0.453 189 S N 0.875 116.546 115.700 -0.049 0.000 2.368 189 S HA -0.114 4.326 4.470 -0.050 0.000 0.224 189 S C 1.901 176.587 174.600 0.143 0.000 1.029 189 S CA 0.511 58.678 58.200 -0.055 0.000 0.988 189 S CB -0.170 62.850 63.200 -0.299 0.000 0.838 189 S HN 0.135 nan 8.310 nan 0.000 0.462 190 L N 2.197 123.553 121.223 0.223 0.000 2.042 190 L HA -0.121 4.189 4.340 -0.050 0.000 0.210 190 L C 2.458 179.419 176.870 0.151 0.000 1.076 190 L CA 1.829 56.799 54.840 0.216 0.000 0.749 190 L CB -0.721 41.352 42.059 0.023 0.000 0.893 190 L HN 0.221 nan 8.230 nan 0.000 0.432 191 Q N 0.110 119.961 119.800 0.085 0.000 2.084 191 Q HA -0.258 4.053 4.340 -0.050 0.000 0.202 191 Q C 2.221 178.264 176.000 0.071 0.000 0.978 191 Q CA 2.017 57.852 55.803 0.053 0.000 0.844 191 Q CB -0.083 28.673 28.738 0.029 0.000 0.898 191 Q HN 0.586 nan 8.270 nan 0.000 0.426 192 K N -0.044 120.394 120.400 0.063 0.000 2.057 192 K HA -0.094 4.196 4.320 -0.050 0.000 0.207 192 K C 2.311 178.968 176.600 0.095 0.000 1.049 192 K CA 1.287 57.603 56.287 0.049 0.000 0.931 192 K CB -0.091 32.407 32.500 -0.003 0.000 0.714 192 K HN 0.190 nan 8.250 nan 0.000 0.440 193 L N 0.345 121.667 121.223 0.165 0.000 2.131 193 L HA -0.115 4.196 4.340 -0.050 0.000 0.206 193 L C 2.569 179.635 176.870 0.325 0.000 1.087 193 L CA 1.395 56.377 54.840 0.237 0.000 0.767 193 L CB -0.563 41.684 42.059 0.313 0.000 0.917 193 L HN 0.359 nan 8.230 nan 0.000 0.441 194 T N -3.574 111.166 114.554 0.309 0.000 3.031 194 T HA 0.118 4.438 4.350 -0.050 0.000 0.254 194 T C 1.587 176.398 174.700 0.185 0.000 1.060 194 T CA 0.384 62.645 62.100 0.268 0.000 1.135 194 T CB 0.082 69.049 68.868 0.164 0.000 0.896 194 T HN 0.181 nan 8.240 nan 0.000 0.472 195 L N -0.173 121.127 121.223 0.128 0.000 2.766 195 L HA 0.483 4.793 4.340 -0.050 0.000 0.241 195 L C 1.834 178.747 176.870 0.073 0.000 1.080 195 L CA -0.037 54.860 54.840 0.095 0.000 0.909 195 L CB -0.032 42.053 42.059 0.044 0.000 1.277 195 L HN 0.383 nan 8.230 nan 0.000 0.510 196 G N -0.036 108.804 108.800 0.067 0.000 2.582 196 G HA2 0.190 4.120 3.960 -0.050 0.000 0.232 196 G HA3 0.190 4.120 3.960 -0.050 0.000 0.232 196 G C 0.683 175.613 174.900 0.049 0.000 1.458 196 G CA 0.509 45.637 45.100 0.047 0.000 1.062 196 G HN 0.156 nan 8.290 nan 0.000 0.566 197 S N -1.433 114.287 115.700 0.033 0.000 2.568 197 S HA 0.420 4.860 4.470 -0.050 0.000 0.232 197 S C 1.734 176.351 174.600 0.029 0.000 0.975 197 S CA 0.732 58.949 58.200 0.029 0.000 0.949 197 S CB 0.762 63.972 63.200 0.016 0.000 0.829 197 S HN 0.823 nan 8.310 nan 0.000 0.479 198 A N 1.538 124.379 122.820 0.035 0.000 2.015 198 A HA 0.329 4.619 4.320 -0.050 0.000 0.219 198 A C 0.816 178.443 177.584 0.072 0.000 1.163 198 A CA 0.681 52.738 52.037 0.033 0.000 0.646 198 A CB -0.336 18.672 19.000 0.013 0.000 0.806 198 A HN 0.612 nan 8.150 nan 0.000 0.448 199 L N -1.174 120.092 121.223 0.073 0.000 2.330 199 L HA 0.641 4.952 4.340 -0.050 0.000 0.271 199 L C 0.546 177.442 176.870 0.042 0.000 1.013 199 L CA -0.967 53.910 54.840 0.061 0.000 0.816 199 L CB 1.693 43.783 42.059 0.052 0.000 1.287 199 L HN 0.177 nan 8.230 nan 0.000 0.435 200 A N 1.239 124.075 122.820 0.027 0.000 2.448 200 A HA 0.428 4.719 4.320 -0.050 0.000 0.239 200 A C 1.273 178.866 177.584 0.015 0.000 1.080 200 A CA 0.536 52.584 52.037 0.017 0.000 0.779 200 A CB 0.380 19.385 19.000 0.008 0.000 1.026 200 A HN 0.982 nan 8.150 nan 0.000 0.499 201 A N 1.862 124.689 122.820 0.012 0.000 1.892 201 A HA -0.095 4.196 4.320 -0.050 0.000 0.218 201 A C -0.113 177.468 177.584 -0.005 0.000 1.188 201 A CA 2.264 54.306 52.037 0.009 0.000 0.631 201 A CB -1.854 17.149 19.000 0.005 0.000 0.822 201 A HN 0.649 nan 8.150 nan 0.000 0.447 202 P HA -0.118 nan 4.420 nan 0.000 0.216 202 P C 1.353 178.618 177.300 -0.059 0.000 1.153 202 P CA 1.407 64.484 63.100 -0.039 0.000 0.848 202 P CB -0.081 31.597 31.700 -0.036 0.000 0.787 203 Q N -0.736 119.037 119.800 -0.046 0.000 2.084 203 Q HA -0.123 4.188 4.340 -0.050 0.000 0.202 203 Q C 2.368 178.351 176.000 -0.028 0.000 0.978 203 Q CA 1.404 57.170 55.803 -0.062 0.000 0.844 203 Q CB -0.683 28.031 28.738 -0.041 0.000 0.898 203 Q HN 0.136 nan 8.270 nan 0.000 0.426 204 R N 0.062 120.577 120.500 0.024 0.000 2.083 204 R HA -0.248 4.062 4.340 -0.050 0.000 0.237 204 R C 2.146 178.493 176.300 0.079 0.000 1.137 204 R CA 1.746 57.904 56.100 0.097 0.000 0.951 204 R CB -0.067 30.288 30.300 0.092 0.000 0.851 204 R HN 0.188 nan 8.270 nan 0.000 0.434 205 Q N 0.574 120.375 119.800 0.002 0.000 2.084 205 Q HA -0.228 4.082 4.340 -0.050 0.000 0.202 205 Q C 1.969 177.894 176.000 -0.124 0.000 0.978 205 Q CA 2.105 57.881 55.803 -0.046 0.000 0.844 205 Q CB -0.225 28.475 28.738 -0.064 0.000 0.898 205 Q HN 0.332 nan 8.270 nan 0.000 0.426 206 Q N -0.829 118.849 119.800 -0.204 0.000 2.096 206 Q HA -0.159 4.151 4.340 -0.050 0.000 0.204 206 Q C 1.678 177.371 176.000 -0.511 0.000 0.982 206 Q CA 1.763 57.284 55.803 -0.471 0.000 0.850 206 Q CB -0.714 27.669 28.738 -0.591 0.000 0.901 206 Q HN 0.478 nan 8.270 nan 0.000 0.422 207 F N -0.392 119.347 119.950 -0.351 0.000 2.102 207 F HA -0.151 4.348 4.527 -0.047 0.000 0.298 207 F C 1.945 177.756 175.800 0.019 0.000 1.105 207 F CA 1.236 59.184 58.000 -0.086 0.000 1.239 207 F CB -0.726 38.293 39.000 0.031 0.000 0.991 207 F HN -0.014 nan 8.300 nan 0.000 0.474 208 V N 0.555 120.449 119.914 -0.033 0.000 2.287 208 V HA -0.328 3.762 4.120 -0.050 0.000 0.248 208 V C 2.214 178.261 176.094 -0.079 0.000 1.053 208 V CA 2.280 64.541 62.300 -0.066 0.000 1.027 208 V CB -0.759 31.083 31.823 0.033 0.000 0.646 208 V HN 0.239 nan 8.190 nan 0.000 0.447 209 D N -1.109 119.223 120.400 -0.115 0.000 2.123 209 D HA -0.186 4.424 4.640 -0.050 0.000 0.196 209 D C 1.956 178.275 176.300 0.032 0.000 0.992 209 D CA 1.186 55.129 54.000 -0.095 0.000 0.833 209 D CB -0.247 40.453 40.800 -0.168 0.000 0.954 209 D HN 0.507 nan 8.370 nan 0.000 0.455 210 W N 1.048 122.333 121.300 -0.025 0.000 2.355 210 W HA 0.007 4.636 4.660 -0.052 0.000 0.309 210 W C 2.391 178.854 176.519 -0.093 0.000 1.206 210 W CA 0.234 57.562 57.345 -0.028 0.000 1.284 210 W CB -1.175 28.310 29.460 0.041 0.000 1.145 210 W HN 0.049 nan 8.180 nan 0.000 0.502 211 L N 0.255 121.511 121.223 0.055 0.000 2.046 211 L HA -0.220 4.090 4.340 -0.050 0.000 0.208 211 L C 2.393 179.250 176.870 -0.022 0.000 1.077 211 L CA 1.447 56.249 54.840 -0.064 0.000 0.747 211 L CB -0.888 41.049 42.059 -0.203 0.000 0.896 211 L HN -0.091 nan 8.230 nan 0.000 0.432 212 K N -0.104 120.296 120.400 0.001 0.000 2.211 212 K HA -0.115 4.176 4.320 -0.050 0.000 0.204 212 K C 1.760 178.353 176.600 -0.012 0.000 1.047 212 K CA 1.193 57.481 56.287 0.001 0.000 0.935 212 K CB -0.302 32.176 32.500 -0.038 0.000 0.728 212 K HN 0.402 nan 8.250 nan 0.000 0.452 213 G N 0.854 109.656 108.800 0.004 0.000 3.141 213 G HA2 -0.093 3.838 3.960 -0.050 0.000 0.218 213 G HA3 -0.093 3.838 3.960 -0.050 0.000 0.218 213 G C 0.090 174.936 174.900 -0.090 0.000 1.170 213 G CA -0.431 44.660 45.100 -0.015 0.000 0.769 213 G HN 0.166 nan 8.290 nan 0.000 0.546 214 N N 0.961 119.596 118.700 -0.107 0.000 2.407 214 N HA 0.044 4.755 4.740 -0.050 0.000 0.250 214 N C 1.583 176.951 175.510 -0.236 0.000 1.236 214 N CA 1.053 53.987 53.050 -0.193 0.000 0.879 214 N CB 1.057 39.439 38.487 -0.175 0.000 1.088 214 N HN 0.038 nan 8.380 nan 0.000 0.450 215 T N -1.962 112.383 114.554 -0.348 0.000 3.054 215 T HA 0.028 4.349 4.350 -0.050 0.000 0.255 215 T C 1.144 175.689 174.700 -0.258 0.000 1.035 215 T CA 0.601 62.514 62.100 -0.312 0.000 0.941 215 T CB -0.486 68.130 68.868 -0.419 0.000 1.026 215 T HN 0.552 nan 8.240 nan 0.000 0.533 216 T N -2.326 112.074 114.554 -0.256 0.000 3.069 216 T HA 0.396 4.716 4.350 -0.050 0.000 0.252 216 T C 1.642 176.201 174.700 -0.235 0.000 1.053 216 T CA 0.280 62.239 62.100 -0.235 0.000 0.964 216 T CB 0.112 68.844 68.868 -0.227 0.000 1.005 216 T HN 0.355 nan 8.240 nan 0.000 0.532 217 G N 0.980 109.646 108.800 -0.223 0.000 3.453 217 G HA2 0.132 4.062 3.960 -0.050 0.000 0.263 217 G HA3 0.132 4.062 3.960 -0.050 0.000 0.263 217 G C 1.041 175.832 174.900 -0.182 0.000 1.060 217 G CA -0.430 44.553 45.100 -0.194 0.000 0.793 217 G HN 0.325 nan 8.290 nan 0.000 0.532 218 N N 0.985 119.529 118.700 -0.259 0.000 2.364 218 N HA -0.066 4.644 4.740 -0.050 0.000 0.183 218 N C 1.027 176.457 175.510 -0.135 0.000 1.022 218 N CA 0.844 53.753 53.050 -0.234 0.000 0.883 218 N CB -0.183 38.126 38.487 -0.296 0.000 0.965 218 N HN 0.608 nan 8.380 nan 0.000 0.438 219 H N -1.161 117.873 119.070 -0.059 0.000 2.594 219 H HA 0.305 4.832 4.556 -0.049 0.000 0.279 219 H C 1.136 176.430 175.328 -0.057 0.000 1.042 219 H CA -0.384 55.634 56.048 -0.051 0.000 1.177 219 H CB 0.858 30.597 29.762 -0.038 0.000 1.524 219 H HN 0.047 nan 8.280 nan 0.000 0.537 220 R N -0.005 120.504 120.500 0.015 0.000 2.188 220 R HA 0.278 4.589 4.340 -0.050 0.000 0.118 220 R C 1.499 177.779 176.300 -0.032 0.000 1.695 220 R CA -0.486 55.599 56.100 -0.026 0.000 1.482 220 R CB -0.057 30.197 30.300 -0.077 0.000 1.232 220 R HN -0.014 nan 8.270 nan 0.000 0.459 221 I N 1.532 122.075 120.570 -0.045 0.000 2.208 221 I HA -0.255 3.886 4.170 -0.050 0.000 0.245 221 I C 2.432 178.541 176.117 -0.013 0.000 1.097 221 I CA 1.427 62.715 61.300 -0.020 0.000 1.363 221 I CB -0.257 37.739 38.000 -0.007 0.000 1.051 221 I HN 0.268 nan 8.210 nan 0.000 0.413 222 R N 0.642 121.129 120.500 -0.022 0.000 2.159 222 R HA -0.148 4.162 4.340 -0.050 0.000 0.237 222 R C 2.237 178.518 176.300 -0.031 0.000 1.131 222 R CA 1.342 57.431 56.100 -0.018 0.000 0.982 222 R CB -0.414 29.867 30.300 -0.032 0.000 0.868 222 R HN 0.383 nan 8.270 nan 0.000 0.453 223 A N 0.433 123.239 122.820 -0.023 0.000 2.168 223 A HA 0.090 4.381 4.320 -0.050 0.000 0.215 223 A C 1.995 179.546 177.584 -0.054 0.000 1.152 223 A CA 1.204 53.228 52.037 -0.021 0.000 0.716 223 A CB -0.099 18.911 19.000 0.015 0.000 0.794 223 A HN 0.354 nan 8.150 nan 0.000 0.465 224 A N -0.536 122.248 122.820 -0.059 0.000 2.220 224 A HA 0.460 4.750 4.320 -0.050 0.000 0.211 224 A C 0.900 178.397 177.584 -0.145 0.000 1.176 224 A CA 0.813 52.804 52.037 -0.077 0.000 0.834 224 A CB -0.415 18.561 19.000 -0.040 0.000 0.868 224 A HN 0.961 nan 8.150 nan 0.000 0.488 225 V N -3.840 115.962 119.914 -0.187 0.000 2.919 225 V HA 0.663 4.753 4.120 -0.050 0.000 0.316 225 V C -3.164 172.623 176.094 -0.513 0.000 1.077 225 V CA -2.907 59.149 62.300 -0.407 0.000 0.977 225 V CB 0.998 32.680 31.823 -0.236 0.000 1.039 225 V HN 0.043 nan 8.190 nan 0.000 0.441 226 P HA 0.246 nan 4.420 nan 0.000 0.267 226 P C 0.699 177.750 177.300 -0.414 0.000 1.200 226 P CA 0.431 63.119 63.100 -0.687 0.000 0.772 226 P CB 0.784 31.898 31.700 -0.978 0.000 0.855 227 A N 2.645 125.345 122.820 -0.199 0.000 2.121 227 A HA -0.153 4.137 4.320 -0.050 0.000 0.218 227 A C 1.342 178.928 177.584 0.004 0.000 1.154 227 A CA 1.572 53.563 52.037 -0.078 0.000 0.679 227 A CB -0.873 18.096 19.000 -0.051 0.000 0.795 227 A HN 0.646 nan 8.150 nan 0.000 0.458 228 D N -2.309 118.116 120.400 0.041 0.000 2.339 228 D HA -0.006 4.604 4.640 -0.050 0.000 0.217 228 D C -0.270 176.247 176.300 0.362 0.000 1.050 228 D CA -0.295 53.807 54.000 0.170 0.000 0.856 228 D CB -0.315 40.585 40.800 0.166 0.000 0.922 228 D HN 0.403 nan 8.370 nan 0.000 0.518 229 W N 1.813 123.136 121.300 0.039 0.000 2.338 229 W HA 0.668 5.312 4.660 -0.027 0.000 0.307 229 W C 0.317 176.890 176.519 0.090 0.000 1.167 229 W CA -2.118 55.270 57.345 0.073 0.000 1.208 229 W CB 0.519 30.023 29.460 0.073 0.000 1.228 229 W HN -0.086 nan 8.180 nan 0.000 0.499 230 A N 3.013 126.022 122.820 0.316 0.000 2.440 230 A HA 0.583 4.873 4.320 -0.050 0.000 0.251 230 A C -0.591 177.236 177.584 0.404 0.000 1.089 230 A CA -0.225 51.954 52.037 0.236 0.000 0.779 230 A CB 0.318 19.344 19.000 0.043 0.000 1.022 230 A HN 0.446 nan 8.150 nan 0.000 0.492 231 V N 1.599 121.688 119.914 0.291 0.000 2.709 231 V HA 0.718 4.808 4.120 -0.050 0.000 0.308 231 V C 0.547 176.778 176.094 0.228 0.000 1.062 231 V CA -0.078 62.392 62.300 0.282 0.000 0.901 231 V CB 2.149 34.067 31.823 0.159 0.000 1.003 231 V HN 1.257 nan 8.190 nan 0.000 0.425 232 G N 2.652 111.607 108.800 0.258 0.000 2.461 232 G HA2 0.776 4.706 3.960 -0.050 0.000 0.323 232 G HA3 0.776 4.706 3.960 -0.050 0.000 0.323 232 G C -1.497 173.421 174.900 0.029 0.000 1.229 232 G CA -0.298 44.874 45.100 0.120 0.000 0.941 232 G HN 0.777 nan 8.290 nan 0.000 0.477 233 D N 0.026 120.394 120.400 -0.053 0.000 2.615 233 D HA 0.587 5.198 4.640 -0.050 0.000 0.267 233 D C -1.385 174.763 176.300 -0.253 0.000 1.236 233 D CA -0.855 53.071 54.000 -0.123 0.000 0.839 233 D CB 2.586 43.312 40.800 -0.123 0.000 1.380 233 D HN 0.322 nan 8.370 nan 0.000 0.433 234 K N 0.321 120.418 120.400 -0.506 0.000 2.482 234 K HA 0.450 4.740 4.320 -0.050 0.000 0.251 234 K C -0.932 175.273 176.600 -0.659 0.000 0.936 234 K CA -0.337 55.595 56.287 -0.592 0.000 0.791 234 K CB 1.632 33.727 32.500 -0.675 0.000 1.213 234 K HN 0.609 nan 8.250 nan 0.000 0.428 235 T N -0.169 114.131 114.554 -0.423 0.000 2.927 235 T HA 0.854 5.175 4.350 -0.050 0.000 0.281 235 T C 0.278 174.797 174.700 -0.302 0.000 0.998 235 T CA -0.749 61.136 62.100 -0.359 0.000 1.019 235 T CB 1.630 70.330 68.868 -0.280 0.000 1.061 235 T HN 0.575 nan 8.240 nan 0.000 0.518 236 G N -0.232 108.406 108.800 -0.270 0.000 2.667 236 G HA2 0.594 4.524 3.960 -0.050 0.000 0.298 236 G HA3 0.594 4.524 3.960 -0.050 0.000 0.298 236 G C -1.268 173.511 174.900 -0.201 0.000 1.377 236 G CA -0.856 44.142 45.100 -0.171 0.000 0.964 236 G HN 0.838 nan 8.290 nan 0.000 0.493 237 T N 1.128 115.580 114.554 -0.169 0.000 3.355 237 T HA 0.198 4.519 4.350 -0.050 0.000 0.324 237 T C 0.364 174.997 174.700 -0.112 0.000 0.932 237 T CA -0.381 61.572 62.100 -0.246 0.000 1.032 237 T CB 1.022 69.668 68.868 -0.368 0.000 1.027 237 T HN 0.551 nan 8.240 nan 0.000 0.456 238 c N 1.444 120.027 118.600 -0.029 0.000 2.485 238 c HA 0.415 4.955 4.570 -0.050 0.000 0.278 238 c C 2.319 176.462 174.090 0.087 0.000 1.356 238 c CA 0.947 57.316 56.329 0.067 0.000 1.747 238 c CB -0.970 41.616 42.510 0.127 0.000 2.001 238 c HN 1.251 nan 8.230 nan 0.000 0.501 239 G N 0.091 108.946 108.800 0.091 0.000 2.176 239 G HA2 -0.172 3.758 3.960 -0.050 0.000 0.253 239 G HA3 -0.172 3.758 3.960 -0.050 0.000 0.253 239 G C 0.088 175.074 174.900 0.143 0.000 0.979 239 G CA 0.637 45.819 45.100 0.137 0.000 0.641 239 G HN 1.132 nan 8.290 nan 0.000 0.530 240 V N -5.240 114.769 119.914 0.157 0.000 3.159 240 V HA 0.790 4.881 4.120 -0.050 0.000 0.308 240 V C 0.751 176.970 176.094 0.208 0.000 1.190 240 V CA -0.927 61.433 62.300 0.101 0.000 1.037 240 V CB 1.274 33.145 31.823 0.080 0.000 1.060 240 V HN 1.111 nan 8.190 nan 0.000 0.437 241 Y N 0.891 121.250 120.300 0.097 0.000 3.491 241 Y HA -0.118 4.401 4.550 -0.051 0.000 0.215 241 Y C 1.692 177.679 175.900 0.146 0.000 1.219 241 Y CA 1.514 59.671 58.100 0.094 0.000 1.485 241 Y CB -1.329 37.183 38.460 0.087 0.000 1.450 241 Y HN 1.951 nan 8.280 nan 0.000 0.603 242 G N 0.308 109.266 108.800 0.262 0.000 2.361 242 G HA2 -0.312 3.618 3.960 -0.050 0.000 0.294 242 G HA3 -0.312 3.618 3.960 -0.050 0.000 0.294 242 G C 0.063 175.255 174.900 0.486 0.000 1.004 242 G CA 0.793 46.115 45.100 0.371 0.000 0.870 242 G HN 0.514 nan 8.290 nan 0.000 0.510 243 T N 0.391 115.162 114.554 0.362 0.000 2.756 243 T HA 0.755 5.075 4.350 -0.050 0.000 0.290 243 T C 0.331 175.114 174.700 0.139 0.000 0.985 243 T CA 0.558 62.831 62.100 0.289 0.000 0.955 243 T CB 1.558 70.589 68.868 0.271 0.000 0.930 243 T HN 1.523 nan 8.240 nan 0.000 0.451 244 A N 4.260 127.119 122.820 0.065 0.000 2.599 244 A HA 0.899 5.190 4.320 -0.050 0.000 0.290 244 A C -1.224 176.236 177.584 -0.206 0.000 1.101 244 A CA -1.155 50.802 52.037 -0.134 0.000 0.674 244 A CB 1.595 20.411 19.000 -0.306 0.000 1.277 244 A HN 0.879 nan 8.150 nan 0.000 0.419 245 N N -0.230 118.268 118.700 -0.337 0.000 3.261 245 N HA 0.661 5.372 4.740 -0.050 0.000 0.248 245 N C -1.887 173.337 175.510 -0.476 0.000 1.498 245 N CA -0.459 52.254 53.050 -0.562 0.000 0.884 245 N CB 1.408 39.152 38.487 -1.237 0.000 1.428 245 N HN 0.588 nan 8.380 nan 0.000 0.517 246 D N -1.994 118.120 120.400 -0.477 0.000 2.803 246 D HA 0.441 5.052 4.640 -0.050 0.000 0.218 246 D C -1.873 174.330 176.300 -0.161 0.000 1.245 246 D CA -0.332 53.466 54.000 -0.337 0.000 0.821 246 D CB 1.196 41.864 40.800 -0.220 0.000 1.626 246 D HN 0.555 nan 8.370 nan 0.000 0.487 247 Y N 0.537 120.798 120.300 -0.064 0.000 2.576 247 Y HA 0.966 5.487 4.550 -0.049 0.000 0.346 247 Y C -1.137 174.749 175.900 -0.023 0.000 1.018 247 Y CA -1.368 56.747 58.100 0.025 0.000 1.050 247 Y CB 1.318 39.864 38.460 0.143 0.000 1.280 247 Y HN 0.517 nan 8.280 nan 0.000 0.474 248 A N 0.871 123.842 122.820 0.252 0.000 2.608 248 A HA 0.703 4.993 4.320 -0.050 0.000 0.292 248 A C -2.221 175.378 177.584 0.026 0.000 1.066 248 A CA -0.794 51.309 52.037 0.110 0.000 0.676 248 A CB 1.271 20.297 19.000 0.043 0.000 1.277 248 A HN 0.785 nan 8.150 nan 0.000 0.413 249 V N 1.077 120.952 119.914 -0.066 0.000 2.398 249 V HA 0.594 4.684 4.120 -0.050 0.000 0.286 249 V C -0.451 175.434 176.094 -0.347 0.000 1.026 249 V CA -0.481 61.621 62.300 -0.330 0.000 0.868 249 V CB 1.432 32.917 31.823 -0.564 0.000 0.982 249 V HN 0.717 nan 8.190 nan 0.000 0.443 250 V N 3.922 123.613 119.914 -0.371 0.000 2.540 250 V HA 0.456 4.547 4.120 -0.050 0.000 0.302 250 V C -0.850 175.103 176.094 -0.235 0.000 1.035 250 V CA -0.616 61.632 62.300 -0.086 0.000 0.873 250 V CB 2.314 34.181 31.823 0.074 0.000 0.992 250 V HN 0.864 nan 8.190 nan 0.000 0.428 251 W N 5.723 127.001 121.300 -0.035 0.000 2.347 251 W HA 0.361 4.989 4.660 -0.052 0.000 0.321 251 W C -2.483 173.831 176.519 -0.342 0.000 0.971 251 W CA -1.699 55.559 57.345 -0.144 0.000 1.508 251 W CB 1.603 31.011 29.460 -0.087 0.000 1.299 251 W HN 0.432 nan 8.180 nan 0.000 0.399 255 G N 2.791 111.531 108.800 -0.100 0.000 2.166 255 G HA2 -0.268 3.663 3.960 -0.050 0.000 0.260 255 G HA3 -0.268 3.663 3.960 -0.050 0.000 0.260 255 G C 0.002 174.851 174.900 -0.084 0.000 0.986 255 G CA 0.655 45.715 45.100 -0.067 0.000 0.683 255 G HN 0.786 nan 8.290 nan 0.000 0.527 256 R N -0.498 119.925 120.500 -0.130 0.000 2.854 256 R HA 0.751 5.062 4.340 -0.050 0.000 0.271 256 R C 0.437 176.679 176.300 -0.097 0.000 0.994 256 R CA -0.452 55.571 56.100 -0.127 0.000 0.945 256 R CB 1.381 31.562 30.300 -0.198 0.000 1.194 256 R HN 0.556 nan 8.270 nan 0.000 0.476 257 A N 2.606 125.378 122.820 -0.081 0.000 2.507 257 A HA 0.265 4.556 4.320 -0.050 0.000 0.235 257 A C -2.054 175.439 177.584 -0.152 0.000 1.070 257 A CA -0.817 51.177 52.037 -0.072 0.000 0.768 257 A CB -0.501 18.462 19.000 -0.063 0.000 1.011 257 A HN 0.347 nan 8.150 nan 0.000 0.502 258 P HA 0.258 nan 4.420 nan 0.000 0.268 258 P C -0.703 176.401 177.300 -0.326 0.000 1.208 258 P CA 0.353 63.170 63.100 -0.471 0.000 0.777 258 P CB 0.342 31.580 31.700 -0.769 0.000 0.875 259 I N 1.091 121.465 120.570 -0.327 0.000 2.441 259 I HA 0.327 4.467 4.170 -0.050 0.000 0.295 259 I C -0.387 175.609 176.117 -0.202 0.000 0.994 259 I CA -0.985 60.195 61.300 -0.200 0.000 1.144 259 I CB 1.962 39.888 38.000 -0.122 0.000 1.314 259 I HN -0.045 nan 8.210 nan 0.000 0.445 260 V N 6.899 126.738 119.914 -0.126 0.000 2.495 260 V HA 0.626 4.716 4.120 -0.050 0.000 0.298 260 V C -0.311 175.785 176.094 0.004 0.000 1.031 260 V CA -0.605 61.651 62.300 -0.073 0.000 0.871 260 V CB 1.726 33.521 31.823 -0.047 0.000 0.988 260 V HN 0.608 nan 8.190 nan 0.000 0.432 261 L N 2.374 123.630 121.223 0.054 0.000 2.540 261 L HA 1.108 5.418 4.340 -0.050 0.000 0.256 261 L C -0.862 176.116 176.870 0.180 0.000 1.001 261 L CA -0.798 54.102 54.840 0.099 0.000 0.843 261 L CB 2.307 44.400 42.059 0.057 0.000 1.436 261 L HN 0.676 nan 8.230 nan 0.000 0.410 262 A N 1.642 124.593 122.820 0.218 0.000 2.393 262 A HA 0.862 5.153 4.320 -0.050 0.000 0.306 262 A C -1.278 176.452 177.584 0.243 0.000 1.050 262 A CA -0.611 51.618 52.037 0.320 0.000 0.724 262 A CB 2.125 21.378 19.000 0.422 0.000 1.248 262 A HN 0.630 nan 8.150 nan 0.000 0.424 263 V N 2.727 122.743 119.914 0.171 0.000 2.482 263 V HA 0.468 4.558 4.120 -0.050 0.000 0.295 263 V C -1.527 174.491 176.094 -0.127 0.000 1.026 263 V CA -0.378 61.942 62.300 0.032 0.000 0.856 263 V CB 0.962 32.768 31.823 -0.028 0.000 1.001 263 V HN 0.791 nan 8.190 nan 0.000 0.424 264 Y N 2.300 122.407 120.300 -0.321 0.000 2.446 264 Y HA 0.751 5.273 4.550 -0.046 0.000 0.345 264 Y C 0.597 176.223 175.900 -0.457 0.000 0.984 264 Y CA -0.635 57.213 58.100 -0.419 0.000 1.058 264 Y CB 2.545 40.599 38.460 -0.676 0.000 1.220 264 Y HN 0.734 nan 8.280 nan 0.000 0.455 265 T N 1.091 115.638 114.554 -0.013 0.000 2.916 265 T HA 0.947 5.267 4.350 -0.050 0.000 0.292 265 T C -0.817 174.190 174.700 0.511 0.000 1.055 265 T CA -1.057 61.172 62.100 0.216 0.000 1.009 265 T CB 2.578 71.435 68.868 -0.018 0.000 1.118 265 T HN 0.846 nan 8.240 nan 0.000 0.497 266 R N 0.177 121.050 120.500 0.621 0.000 2.733 266 R HA 0.863 5.173 4.340 -0.050 0.000 0.272 266 R C -1.843 174.717 176.300 0.434 0.000 1.029 266 R CA -1.354 55.034 56.100 0.481 0.000 0.888 266 R CB 1.244 31.747 30.300 0.338 0.000 1.251 266 R HN 1.058 nan 8.270 nan 0.000 0.464 267 A N 0.558 123.554 122.820 0.292 0.000 2.606 267 A HA 0.645 4.935 4.320 -0.050 0.000 0.293 267 A C -2.548 175.150 177.584 0.191 0.000 1.082 267 A CA -1.451 50.681 52.037 0.158 0.000 0.685 267 A CB 1.933 20.914 19.000 -0.032 0.000 1.284 267 A HN 0.602 nan 8.150 nan 0.000 0.408 268 P HA 0.038 nan 4.420 nan 0.000 0.231 268 P C -0.224 177.236 177.300 0.266 0.000 1.168 268 P CA 0.737 63.928 63.100 0.152 0.000 0.779 268 P CB 0.117 31.860 31.700 0.073 0.000 0.844 269 N N 0.274 119.084 118.700 0.184 0.000 2.399 269 N HA 0.092 4.802 4.740 -0.050 0.000 0.295 269 N C 0.934 176.319 175.510 -0.209 0.000 1.048 269 N CA -0.439 52.647 53.050 0.060 0.000 0.886 269 N CB 2.128 40.604 38.487 -0.018 0.000 1.185 269 N HN -0.086 nan 8.380 nan 0.000 0.487 270 K N 0.958 120.993 120.400 -0.608 0.000 2.103 270 K HA -0.171 4.120 4.320 -0.050 0.000 0.207 270 K C 0.678 176.984 176.600 -0.490 0.000 1.048 270 K CA 1.662 57.243 56.287 -1.177 0.000 0.930 270 K CB 0.162 32.186 32.500 -0.794 0.000 0.716 270 K HN 0.578 nan 8.250 nan 0.000 0.444 271 D N -0.093 120.153 120.400 -0.256 0.000 2.339 271 D HA -0.049 4.561 4.640 -0.050 0.000 0.217 271 D C -0.534 175.712 176.300 -0.091 0.000 1.050 271 D CA -0.045 53.874 54.000 -0.136 0.000 0.856 271 D CB -0.252 40.493 40.800 -0.091 0.000 0.922 271 D HN 0.018 nan 8.370 nan 0.000 0.518 272 D N 1.598 121.942 120.400 -0.094 0.000 2.458 272 D HA 0.074 4.685 4.640 -0.050 0.000 0.243 272 D C 0.246 176.538 176.300 -0.015 0.000 1.146 272 D CA 0.396 54.352 54.000 -0.074 0.000 0.877 272 D CB 0.974 41.717 40.800 -0.095 0.000 1.176 272 D HN 0.170 nan 8.370 nan 0.000 0.461 273 K N 2.207 122.598 120.400 -0.013 0.000 2.118 273 K HA 0.157 4.447 4.320 -0.050 0.000 0.267 273 K C 0.770 177.455 176.600 0.140 0.000 0.991 273 K CA -0.815 55.486 56.287 0.022 0.000 0.916 273 K CB 1.112 33.574 32.500 -0.065 0.000 1.041 273 K HN 0.534 nan 8.250 nan 0.000 0.455 274 H N -0.410 118.790 119.070 0.216 0.000 2.730 274 H HA 0.161 4.684 4.556 -0.055 0.000 0.376 274 H C -0.725 174.749 175.328 0.244 0.000 1.299 274 H CA -0.310 55.920 56.048 0.304 0.000 1.447 274 H CB 1.179 31.035 29.762 0.157 0.000 1.493 274 H HN 0.404 nan 8.280 nan 0.000 0.619 275 S N 0.127 115.953 115.700 0.210 0.000 2.733 275 S HA 0.146 4.586 4.470 -0.050 0.000 0.294 275 S C 0.445 175.077 174.600 0.054 0.000 1.149 275 S CA -0.742 57.495 58.200 0.062 0.000 1.034 275 S CB 1.239 64.492 63.200 0.088 0.000 1.015 275 S HN 0.729 nan 8.310 nan 0.000 0.486 276 E N 3.191 123.447 120.200 0.093 0.000 2.106 276 E HA -0.090 4.230 4.350 -0.050 0.000 0.192 276 E C 2.165 178.763 176.600 -0.005 0.000 0.984 276 E CA 1.158 57.595 56.400 0.061 0.000 0.806 276 E CB -0.115 29.648 29.700 0.105 0.000 0.750 276 E HN 0.782 nan 8.360 nan 0.000 0.458 277 A N 1.204 124.011 122.820 -0.021 0.000 1.940 277 A HA -0.148 4.143 4.320 -0.050 0.000 0.219 277 A C 2.508 180.060 177.584 -0.053 0.000 1.176 277 A CA 1.118 53.133 52.037 -0.038 0.000 0.631 277 A CB -0.628 18.349 19.000 -0.038 0.000 0.814 277 A HN 0.113 nan 8.150 nan 0.000 0.446 278 V N 0.199 120.064 119.914 -0.083 0.000 2.343 278 V HA -0.256 3.834 4.120 -0.050 0.000 0.247 278 V C 2.402 178.416 176.094 -0.133 0.000 1.051 278 V CA 1.944 64.160 62.300 -0.140 0.000 1.036 278 V CB -0.602 31.020 31.823 -0.335 0.000 0.654 278 V HN 0.584 nan 8.190 nan 0.000 0.451 279 I N 0.367 120.858 120.570 -0.131 0.000 2.179 279 I HA -0.239 3.901 4.170 -0.050 0.000 0.242 279 I C 2.663 178.747 176.117 -0.055 0.000 1.088 279 I CA 1.545 62.784 61.300 -0.102 0.000 1.357 279 I CB -0.607 37.327 38.000 -0.109 0.000 1.051 279 I HN 0.300 nan 8.210 nan 0.000 0.409 280 A N 0.758 123.551 122.820 -0.045 0.000 1.902 280 A HA -0.134 4.156 4.320 -0.050 0.000 0.217 280 A C 2.548 180.112 177.584 -0.033 0.000 1.181 280 A CA 1.778 53.796 52.037 -0.032 0.000 0.623 280 A CB -0.774 18.210 19.000 -0.027 0.000 0.818 280 A HN 0.433 nan 8.150 nan 0.000 0.443 281 A N -0.093 122.702 122.820 -0.042 0.000 1.902 281 A HA 0.154 4.445 4.320 -0.050 0.000 0.217 281 A C 2.499 180.061 177.584 -0.037 0.000 1.181 281 A CA 2.095 54.102 52.037 -0.050 0.000 0.623 281 A CB -1.001 17.965 19.000 -0.057 0.000 0.818 281 A HN 1.056 nan 8.150 nan 0.000 0.443 282 A N -0.214 122.610 122.820 0.008 0.000 1.930 282 A HA 0.191 4.481 4.320 -0.050 0.000 0.217 282 A C 2.476 180.152 177.584 0.153 0.000 1.175 282 A CA 1.940 54.058 52.037 0.134 0.000 0.627 282 A CB -0.941 18.160 19.000 0.168 0.000 0.815 282 A HN 1.046 nan 8.150 nan 0.000 0.443 283 A N -0.017 122.842 122.820 0.066 0.000 1.902 283 A HA -0.181 4.109 4.320 -0.050 0.000 0.217 283 A C 2.250 179.858 177.584 0.041 0.000 1.181 283 A CA 1.544 53.616 52.037 0.058 0.000 0.623 283 A CB -0.460 18.554 19.000 0.024 0.000 0.818 283 A HN 0.565 nan 8.150 nan 0.000 0.443 284 R N -0.576 119.923 120.500 -0.002 0.000 2.081 284 R HA -0.030 4.280 4.340 -0.050 0.000 0.235 284 R C 2.084 178.362 176.300 -0.037 0.000 1.131 284 R CA 1.402 57.485 56.100 -0.028 0.000 0.960 284 R CB -0.569 29.696 30.300 -0.059 0.000 0.856 284 R HN 0.505 nan 8.270 nan 0.000 0.436 285 L N 0.344 121.518 121.223 -0.083 0.000 2.042 285 L HA -0.206 4.104 4.340 -0.050 0.000 0.210 285 L C 2.749 179.614 176.870 -0.008 0.000 1.076 285 L CA 1.365 56.092 54.840 -0.188 0.000 0.749 285 L CB -0.699 40.998 42.059 -0.603 0.000 0.893 285 L HN 0.264 nan 8.230 nan 0.000 0.432 286 A N 0.298 123.220 122.820 0.170 0.000 1.865 286 A HA -0.193 4.097 4.320 -0.050 0.000 0.217 286 A C 2.234 179.876 177.584 0.096 0.000 1.191 286 A CA 1.659 53.819 52.037 0.205 0.000 0.623 286 A CB -0.789 18.317 19.000 0.176 0.000 0.826 286 A HN 0.367 nan 8.150 nan 0.000 0.444 287 L N -0.987 120.283 121.223 0.077 0.000 2.093 287 L HA -0.176 4.134 4.340 -0.050 0.000 0.208 287 L C 2.626 179.535 176.870 0.065 0.000 1.085 287 L CA 1.690 56.581 54.840 0.085 0.000 0.755 287 L CB -0.499 41.635 42.059 0.125 0.000 0.904 287 L HN 0.590 nan 8.230 nan 0.000 0.435 288 E N 0.465 120.685 120.200 0.033 0.000 2.077 288 E HA -0.204 4.116 4.350 -0.050 0.000 0.193 288 E C 2.213 178.822 176.600 0.016 0.000 0.989 288 E CA 1.211 57.618 56.400 0.012 0.000 0.800 288 E CB -0.199 29.483 29.700 -0.030 0.000 0.746 288 E HN 0.454 nan 8.360 nan 0.000 0.452 289 G N 0.793 109.608 108.800 0.025 0.000 2.450 289 G HA2 -0.217 3.713 3.960 -0.050 0.000 0.220 289 G HA3 -0.217 3.713 3.960 -0.050 0.000 0.220 289 G C 1.396 176.314 174.900 0.030 0.000 1.130 289 G CA 0.651 45.776 45.100 0.041 0.000 0.760 289 G HN 0.236 nan 8.290 nan 0.000 0.557 290 L N 0.359 121.598 121.223 0.026 0.000 2.592 290 L HA 0.306 4.617 4.340 -0.050 0.000 0.227 290 L C 1.663 178.542 176.870 0.015 0.000 1.127 290 L CA 0.248 55.093 54.840 0.009 0.000 0.884 290 L CB -0.081 41.975 42.059 -0.004 0.000 1.065 290 L HN 0.279 nan 8.230 nan 0.000 0.457 291 G N 0.889 109.705 108.800 0.026 0.000 2.324 291 G HA2 -0.192 3.738 3.960 -0.050 0.000 0.292 291 G HA3 -0.192 3.738 3.960 -0.050 0.000 0.292 291 G C -0.206 174.724 174.900 0.050 0.000 1.079 291 G CA 0.205 45.323 45.100 0.030 0.000 1.026 291 G HN 0.112 nan 8.290 nan 0.000 0.506 292 V N 0.000 119.966 119.914 0.086 0.000 2.409 292 V HA 0.000 4.090 4.120 -0.050 0.000 0.244 292 V CA 0.000 62.396 62.300 0.161 0.000 1.235 292 V CB 0.000 31.935 31.823 0.187 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556