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 1z0s_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRAAVVYKTD GHVKRIEEAL KRLEVEVELF NQPSEELENF DFIVSVGGDG DATA SEQUENCE TILRILQKLK RCPPIFGINT GRVGLLTHAS PENFEVELKK AVEKFEVERF DATA SEQUENCE PRVSCSAMPD VLALNEIAVL SRKPAKMIDV ALRVDGVEVD RIRCDGFIVA DATA SEQUENCE TQIGSTGYAF SAGGPVVEPY LECFILIPIA PFRFGWKPYV VSMERKIEVI DATA SEQUENCE AEKAIVVADG QKSVDFDGEI TIEKSEFPAV FFKNEKRFRN LFGKVRSIG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.378 55.300 0.130 0.000 0.988 1 M CB 0.000 32.758 32.600 0.263 0.000 1.302 2 R N 0.898 121.458 120.500 0.098 0.000 2.599 2 R HA 0.960 5.233 4.340 -0.112 0.000 0.295 2 R C -1.251 175.105 176.300 0.093 0.000 0.963 2 R CA -0.855 55.304 56.100 0.100 0.000 0.883 2 R CB 1.917 32.253 30.300 0.060 0.000 1.171 2 R HN 0.647 nan 8.270 nan 0.000 0.450 3 A N 1.865 124.672 122.820 -0.021 0.000 2.380 3 A HA 0.859 5.112 4.320 -0.112 0.000 0.315 3 A C -0.941 176.522 177.584 -0.202 0.000 1.101 3 A CA -0.815 50.999 52.037 -0.372 0.000 0.771 3 A CB 1.790 20.227 19.000 -0.939 0.000 1.287 3 A HN 0.919 nan 8.150 nan 0.000 0.436 4 A N 0.772 123.284 122.820 -0.513 0.000 2.317 4 A HA 0.656 4.909 4.320 -0.112 0.000 0.327 4 A C -0.810 176.651 177.584 -0.206 0.000 1.178 4 A CA -0.438 51.242 52.037 -0.595 0.000 0.817 4 A CB 0.910 19.177 19.000 -1.222 0.000 1.189 4 A HN 1.141 nan 8.150 nan 0.000 0.489 5 V N 3.443 123.366 119.914 0.014 0.000 2.357 5 V HA 0.366 4.419 4.120 -0.112 0.000 0.284 5 V C -0.380 175.848 176.094 0.223 0.000 1.018 5 V CA -0.443 61.916 62.300 0.098 0.000 0.841 5 V CB 1.287 33.174 31.823 0.106 0.000 0.991 5 V HN 0.625 nan 8.190 nan 0.000 0.437 6 V N 6.727 126.726 119.914 0.141 0.000 2.370 6 V HA 0.540 4.593 4.120 -0.112 0.000 0.283 6 V C -0.742 175.449 176.094 0.162 0.000 1.023 6 V CA -0.646 61.719 62.300 0.109 0.000 0.857 6 V CB 1.186 32.990 31.823 -0.033 0.000 0.985 6 V HN 0.866 nan 8.190 nan 0.000 0.443 7 Y N 2.575 122.902 120.300 0.045 0.000 2.406 7 Y HA 0.618 5.101 4.550 -0.112 0.000 0.340 7 Y C 0.643 176.559 175.900 0.026 0.000 0.975 7 Y CA -1.520 56.597 58.100 0.030 0.000 1.056 7 Y CB 1.391 39.866 38.460 0.025 0.000 1.210 7 Y HN 0.576 nan 8.280 nan 0.000 0.448 8 K N 0.778 121.221 120.400 0.072 0.000 2.076 8 K HA 0.188 4.441 4.320 -0.112 0.000 0.204 8 K C -0.189 176.465 176.600 0.089 0.000 1.051 8 K CA 1.097 57.394 56.287 0.017 0.000 0.949 8 K CB -0.073 32.439 32.500 0.021 0.000 0.726 8 K HN 0.589 nan 8.250 nan 0.000 0.443 9 T N 0.877 115.538 114.554 0.178 0.000 2.885 9 T HA 0.087 4.370 4.350 -0.112 0.000 0.285 9 T C -0.288 174.563 174.700 0.252 0.000 1.019 9 T CA -0.754 61.452 62.100 0.176 0.000 1.010 9 T CB 1.727 70.650 68.868 0.092 0.000 1.022 9 T HN 0.045 nan 8.240 nan 0.000 0.466 10 D N 1.737 122.230 120.400 0.155 0.000 2.371 10 D HA 0.030 4.603 4.640 -0.112 0.000 0.221 10 D C 1.101 177.314 176.300 -0.144 0.000 0.986 10 D CA 0.207 54.194 54.000 -0.022 0.000 0.899 10 D CB -0.044 40.751 40.800 -0.008 0.000 0.902 10 D HN 0.687 nan 8.370 nan 0.000 0.530 11 G N -0.699 108.040 108.800 -0.102 0.000 2.406 11 G HA2 0.092 3.985 3.960 -0.112 0.000 0.251 11 G HA3 0.092 3.985 3.960 -0.112 0.000 0.251 11 G C 0.092 174.867 174.900 -0.209 0.000 1.271 11 G CA -0.054 44.894 45.100 -0.254 0.000 0.859 11 G HN 0.417 nan 8.290 nan 0.000 0.540 12 H N -0.426 118.603 119.070 -0.068 0.000 3.642 12 H HA -0.197 4.292 4.556 -0.112 0.000 0.185 12 H C 1.661 176.918 175.328 -0.119 0.000 0.992 12 H CA 0.934 56.938 56.048 -0.073 0.000 1.216 12 H CB -1.609 28.103 29.762 -0.084 0.000 1.055 12 H HN 0.366 nan 8.280 nan 0.000 0.351 13 V N 1.104 120.958 119.914 -0.100 0.000 2.407 13 V HA -0.142 3.911 4.120 -0.112 0.000 0.245 13 V C 2.533 178.562 176.094 -0.108 0.000 1.041 13 V CA 1.865 64.058 62.300 -0.178 0.000 1.040 13 V CB -0.203 31.340 31.823 -0.467 0.000 0.671 13 V HN 0.256 nan 8.190 nan 0.000 0.455 14 K N 0.085 120.430 120.400 -0.091 0.000 2.103 14 K HA -0.207 4.046 4.320 -0.112 0.000 0.207 14 K C 2.338 178.952 176.600 0.023 0.000 1.048 14 K CA 1.467 57.731 56.287 -0.038 0.000 0.930 14 K CB -0.241 32.237 32.500 -0.037 0.000 0.716 14 K HN 0.311 nan 8.250 nan 0.000 0.444 15 R N 0.881 121.417 120.500 0.062 0.000 2.081 15 R HA -0.061 4.212 4.340 -0.112 0.000 0.235 15 R C 2.320 178.758 176.300 0.230 0.000 1.131 15 R CA 1.116 57.310 56.100 0.157 0.000 0.960 15 R CB -0.157 30.284 30.300 0.233 0.000 0.856 15 R HN 0.092 nan 8.270 nan 0.000 0.436 16 I N 0.415 121.064 120.570 0.132 0.000 2.252 16 I HA -0.228 3.875 4.170 -0.112 0.000 0.245 16 I C 2.474 178.666 176.117 0.125 0.000 1.102 16 I CA 1.294 62.661 61.300 0.111 0.000 1.385 16 I CB -0.320 37.602 38.000 -0.129 0.000 1.064 16 I HN 0.334 nan 8.210 nan 0.000 0.414 17 E N 1.012 121.250 120.200 0.063 0.000 2.118 17 E HA -0.258 4.025 4.350 -0.112 0.000 0.195 17 E C 1.985 178.626 176.600 0.068 0.000 0.992 17 E CA 1.304 57.736 56.400 0.053 0.000 0.804 17 E CB 0.097 29.808 29.700 0.018 0.000 0.741 17 E HN 0.517 nan 8.360 nan 0.000 0.458 18 E N -0.168 120.079 120.200 0.078 0.000 2.072 18 E HA -0.151 4.132 4.350 -0.112 0.000 0.191 18 E C 2.017 178.663 176.600 0.077 0.000 0.985 18 E CA 0.803 57.244 56.400 0.069 0.000 0.801 18 E CB -0.081 29.658 29.700 0.065 0.000 0.750 18 E HN 0.298 nan 8.360 nan 0.000 0.452 19 A N 1.064 123.955 122.820 0.118 0.000 1.933 19 A HA -0.151 4.102 4.320 -0.112 0.000 0.218 19 A C 2.157 179.792 177.584 0.085 0.000 1.175 19 A CA 1.012 53.106 52.037 0.094 0.000 0.628 19 A CB -0.565 18.529 19.000 0.156 0.000 0.814 19 A HN 0.131 nan 8.150 nan 0.000 0.444 20 L N -0.815 120.477 121.223 0.116 0.000 2.093 20 L HA -0.154 4.119 4.340 -0.112 0.000 0.208 20 L C 2.601 179.526 176.870 0.092 0.000 1.085 20 L CA 1.611 56.522 54.840 0.118 0.000 0.755 20 L CB -0.344 41.792 42.059 0.127 0.000 0.904 20 L HN 0.388 nan 8.230 nan 0.000 0.435 21 K N 0.363 120.805 120.400 0.071 0.000 2.147 21 K HA -0.174 4.079 4.320 -0.112 0.000 0.205 21 K C 2.237 178.863 176.600 0.044 0.000 1.049 21 K CA 1.247 57.567 56.287 0.054 0.000 0.936 21 K CB 0.074 32.600 32.500 0.044 0.000 0.722 21 K HN 0.240 nan 8.250 nan 0.000 0.446 22 R N 0.140 120.662 120.500 0.037 0.000 2.148 22 R HA -0.035 4.238 4.340 -0.112 0.000 0.227 22 R C 1.792 178.105 176.300 0.023 0.000 1.103 22 R CA 0.823 56.936 56.100 0.022 0.000 0.983 22 R CB -0.054 30.250 30.300 0.007 0.000 0.874 22 R HN 0.166 nan 8.270 nan 0.000 0.451 23 L N 0.653 121.898 121.223 0.037 0.000 2.612 23 L HA 0.097 4.370 4.340 -0.112 0.000 0.230 23 L C -0.015 176.893 176.870 0.063 0.000 1.140 23 L CA 0.184 55.050 54.840 0.042 0.000 0.896 23 L CB -0.222 41.867 42.059 0.049 0.000 1.065 23 L HN 0.191 nan 8.230 nan 0.000 0.447 24 E N -0.235 120.000 120.200 0.058 0.000 2.513 24 E HA -0.176 4.107 4.350 -0.112 0.000 0.257 24 E C -0.588 176.062 176.600 0.083 0.000 1.098 24 E CA -0.003 56.432 56.400 0.058 0.000 0.752 24 E CB -1.078 28.648 29.700 0.044 0.000 1.324 24 E HN 0.192 nan 8.360 nan 0.000 0.403 25 V N 1.045 121.022 119.914 0.105 0.000 2.398 25 V HA 0.196 4.249 4.120 -0.112 0.000 0.286 25 V C 0.448 176.596 176.094 0.089 0.000 1.026 25 V CA -0.457 61.922 62.300 0.131 0.000 0.868 25 V CB 1.659 33.610 31.823 0.213 0.000 0.982 25 V HN 0.221 nan 8.190 nan 0.000 0.443 26 E N 3.598 123.845 120.200 0.079 0.000 2.360 26 E HA 0.415 4.698 4.350 -0.112 0.000 0.269 26 E C -1.207 175.446 176.600 0.087 0.000 1.022 26 E CA -0.286 56.158 56.400 0.073 0.000 0.887 26 E CB 1.289 31.028 29.700 0.066 0.000 0.990 26 E HN 0.490 nan 8.360 nan 0.000 0.426 27 V N 4.075 124.039 119.914 0.083 0.000 2.555 27 V HA 0.352 4.405 4.120 -0.112 0.000 0.302 27 V C -0.417 175.743 176.094 0.109 0.000 1.038 27 V CA -0.685 61.664 62.300 0.082 0.000 0.887 27 V CB 1.624 33.477 31.823 0.050 0.000 0.991 27 V HN 0.787 nan 8.190 nan 0.000 0.434 28 E N 3.480 123.765 120.200 0.142 0.000 2.222 28 E HA 0.664 4.947 4.350 -0.112 0.000 0.267 28 E C -1.604 175.009 176.600 0.022 0.000 0.884 28 E CA -0.657 55.801 56.400 0.097 0.000 0.764 28 E CB 1.780 31.652 29.700 0.287 0.000 1.169 28 E HN 0.626 nan 8.360 nan 0.000 0.413 29 L N 4.175 125.347 121.223 -0.085 0.000 2.322 29 L HA 0.534 4.807 4.340 -0.112 0.000 0.279 29 L C -0.898 175.848 176.870 -0.207 0.000 1.036 29 L CA -0.762 54.098 54.840 0.033 0.000 0.807 29 L CB 0.834 42.961 42.059 0.114 0.000 1.226 29 L HN 0.565 nan 8.230 nan 0.000 0.433 30 F N 1.159 121.143 119.950 0.058 0.000 2.579 30 F HA 0.235 4.696 4.527 -0.111 0.000 0.325 30 F C 0.634 176.183 175.800 -0.419 0.000 1.162 30 F CA -0.891 57.040 58.000 -0.115 0.000 0.946 30 F CB 1.369 40.286 39.000 -0.137 0.000 1.211 30 F HN 0.494 nan 8.300 nan 0.000 0.447 31 N N 1.121 119.585 118.700 -0.394 0.000 2.422 31 N HA -0.036 4.637 4.740 -0.112 0.000 0.181 31 N C -0.338 174.967 175.510 -0.343 0.000 1.080 31 N CA 0.230 52.833 53.050 -0.745 0.000 0.893 31 N CB 0.074 38.265 38.487 -0.493 0.000 0.973 31 N HN 0.711 nan 8.380 nan 0.000 0.456 32 Q N -1.025 118.696 119.800 -0.132 0.000 2.389 32 Q HA 0.605 4.878 4.340 -0.112 0.000 0.277 32 Q C -3.162 172.833 176.000 -0.008 0.000 1.082 32 Q CA -2.224 53.541 55.803 -0.063 0.000 0.810 32 Q CB 1.943 30.660 28.738 -0.034 0.000 1.374 32 Q HN -0.141 nan 8.270 nan 0.000 0.422 33 P HA 0.046 nan 4.420 nan 0.000 0.268 33 P C -0.914 176.345 177.300 -0.067 0.000 1.208 33 P CA 0.123 63.165 63.100 -0.097 0.000 0.777 33 P CB 0.891 32.542 31.700 -0.081 0.000 0.875 34 S N 0.208 115.825 115.700 -0.139 0.000 2.537 34 S HA 0.180 4.583 4.470 -0.112 0.000 0.270 34 S C 0.632 175.175 174.600 -0.095 0.000 1.142 34 S CA -0.663 57.501 58.200 -0.061 0.000 0.870 34 S CB 1.034 64.279 63.200 0.074 0.000 1.112 34 S HN 0.388 nan 8.310 nan 0.000 0.466 35 E N 1.593 121.771 120.200 -0.035 0.000 2.333 35 E HA -0.126 4.157 4.350 -0.112 0.000 0.198 35 E C 0.930 177.528 176.600 -0.004 0.000 1.007 35 E CA 0.915 57.295 56.400 -0.034 0.000 0.845 35 E CB 0.001 29.688 29.700 -0.022 0.000 0.766 35 E HN 0.719 nan 8.360 nan 0.000 0.507 36 E N 0.695 120.921 120.200 0.044 0.000 2.401 36 E HA -0.125 4.158 4.350 -0.112 0.000 0.199 36 E C 1.825 178.535 176.600 0.185 0.000 1.023 36 E CA 0.348 56.832 56.400 0.140 0.000 0.859 36 E CB -0.069 29.804 29.700 0.289 0.000 0.780 36 E HN 0.285 nan 8.360 nan 0.000 0.523 37 L N 0.896 122.095 121.223 -0.040 0.000 2.265 37 L HA -0.164 4.109 4.340 -0.112 0.000 0.215 37 L C 2.450 179.392 176.870 0.120 0.000 1.117 37 L CA 0.869 55.652 54.840 -0.096 0.000 0.782 37 L CB -0.296 41.549 42.059 -0.358 0.000 0.914 37 L HN 0.173 nan 8.230 nan 0.000 0.441 38 E N 0.626 120.864 120.200 0.063 0.000 2.209 38 E HA -0.211 4.072 4.350 -0.112 0.000 0.196 38 E C 0.980 177.630 176.600 0.084 0.000 0.993 38 E CA 0.852 57.284 56.400 0.053 0.000 0.819 38 E CB 0.124 29.826 29.700 0.003 0.000 0.745 38 E HN 0.515 nan 8.360 nan 0.000 0.477 39 N N -0.243 118.518 118.700 0.101 0.000 2.434 39 N HA 0.034 4.707 4.740 -0.112 0.000 0.196 39 N C -0.853 174.523 175.510 -0.223 0.000 1.183 39 N CA 0.454 53.465 53.050 -0.064 0.000 0.849 39 N CB 0.046 38.439 38.487 -0.158 0.000 0.992 39 N HN 0.014 nan 8.380 nan 0.000 0.460 40 F N -0.147 119.804 119.950 0.002 0.000 2.556 40 F HA 0.320 4.781 4.527 -0.111 0.000 0.327 40 F C 1.503 177.334 175.800 0.051 0.000 1.059 40 F CA -1.094 56.908 58.000 0.004 0.000 0.953 40 F CB 1.380 40.356 39.000 -0.040 0.000 1.227 40 F HN -0.186 nan 8.300 nan 0.000 0.478 41 D N 0.893 121.452 120.400 0.266 0.000 2.149 41 D HA -0.033 4.540 4.640 -0.112 0.000 0.201 41 D C -0.106 176.559 176.300 0.609 0.000 0.972 41 D CA 1.697 55.915 54.000 0.363 0.000 0.835 41 D CB 0.163 41.184 40.800 0.368 0.000 0.966 41 D HN 0.318 nan 8.370 nan 0.000 0.476 42 F N -1.385 118.775 119.950 0.350 0.000 2.741 42 F HA 0.560 5.019 4.527 -0.112 0.000 0.313 42 F C -1.602 174.317 175.800 0.198 0.000 1.153 42 F CA -1.387 56.782 58.000 0.282 0.000 0.931 42 F CB 1.088 40.359 39.000 0.453 0.000 1.335 42 F HN -0.397 nan 8.300 nan 0.000 0.460 43 I N 2.300 123.033 120.570 0.272 0.000 2.465 43 I HA 0.529 4.632 4.170 -0.112 0.000 0.291 43 I C -1.147 175.133 176.117 0.272 0.000 1.014 43 I CA -1.295 60.053 61.300 0.080 0.000 1.093 43 I CB 2.149 40.142 38.000 -0.012 0.000 1.267 43 I HN 0.471 nan 8.210 nan 0.000 0.431 44 V N 4.535 124.559 119.914 0.183 0.000 2.347 44 V HA 0.284 4.337 4.120 -0.112 0.000 0.280 44 V C 0.174 176.363 176.094 0.158 0.000 1.021 44 V CA -0.389 62.068 62.300 0.261 0.000 0.847 44 V CB 1.455 33.413 31.823 0.226 0.000 0.990 44 V HN 0.774 nan 8.190 nan 0.000 0.444 45 S N 4.727 120.529 115.700 0.171 0.000 2.457 45 S HA 0.588 4.992 4.470 -0.112 0.000 0.289 45 S C -0.546 174.113 174.600 0.097 0.000 1.163 45 S CA -0.509 57.757 58.200 0.111 0.000 1.078 45 S CB 1.024 64.288 63.200 0.108 0.000 0.987 45 S HN 0.497 nan 8.310 nan 0.000 0.482 46 V N 5.307 125.277 119.914 0.093 0.000 2.328 46 V HA 0.861 4.915 4.120 -0.112 0.000 0.278 46 V C 0.906 177.046 176.094 0.077 0.000 1.021 46 V CA 0.274 62.618 62.300 0.073 0.000 0.838 46 V CB 0.118 31.995 31.823 0.089 0.000 0.999 46 V HN 1.162 nan 8.190 nan 0.000 0.447 47 G N 3.362 112.188 108.800 0.044 0.000 2.351 47 G HA2 0.500 4.393 3.960 -0.112 0.000 0.279 47 G HA3 0.500 4.393 3.960 -0.112 0.000 0.279 47 G C -0.187 174.715 174.900 0.004 0.000 1.297 47 G CA 0.009 45.129 45.100 0.032 0.000 0.886 47 G HN 0.910 nan 8.290 nan 0.000 0.493 48 G N -1.331 107.465 108.800 -0.007 0.000 2.641 48 G HA2 0.470 4.363 3.960 -0.112 0.000 0.239 48 G HA3 0.470 4.363 3.960 -0.112 0.000 0.239 48 G C 0.347 175.227 174.900 -0.033 0.000 1.402 48 G CA 0.833 45.914 45.100 -0.031 0.000 1.046 48 G HN 0.415 nan 8.290 nan 0.000 0.565 49 D N -0.205 120.161 120.400 -0.056 0.000 2.144 49 D HA -0.057 4.516 4.640 -0.112 0.000 0.200 49 D C 2.537 178.819 176.300 -0.029 0.000 0.978 49 D CA 1.363 55.328 54.000 -0.058 0.000 0.833 49 D CB -0.592 40.150 40.800 -0.097 0.000 0.961 49 D HN 0.388 nan 8.370 nan 0.000 0.470 50 G N 0.226 109.007 108.800 -0.033 0.000 2.450 50 G HA2 -0.252 3.641 3.960 -0.112 0.000 0.220 50 G HA3 -0.252 3.641 3.960 -0.112 0.000 0.220 50 G C 1.693 176.588 174.900 -0.009 0.000 1.130 50 G CA 1.398 46.485 45.100 -0.023 0.000 0.760 50 G HN 0.223 nan 8.290 nan 0.000 0.557 51 T N 1.272 115.824 114.554 -0.004 0.000 2.746 51 T HA -0.053 4.230 4.350 -0.112 0.000 0.267 51 T C 2.362 177.072 174.700 0.016 0.000 1.039 51 T CA 0.944 63.046 62.100 0.004 0.000 1.142 51 T CB -0.140 68.736 68.868 0.013 0.000 0.866 51 T HN 0.265 nan 8.240 nan 0.000 0.444 52 I N 0.704 121.298 120.570 0.039 0.000 2.226 52 I HA -0.129 3.974 4.170 -0.112 0.000 0.245 52 I C 2.179 178.335 176.117 0.066 0.000 1.100 52 I CA 1.165 62.515 61.300 0.083 0.000 1.374 52 I CB -0.368 37.721 38.000 0.148 0.000 1.057 52 I HN 0.212 nan 8.210 nan 0.000 0.413 53 L N 0.032 121.280 121.223 0.042 0.000 2.093 53 L HA -0.169 4.104 4.340 -0.112 0.000 0.208 53 L C 2.675 179.553 176.870 0.013 0.000 1.085 53 L CA 1.285 56.145 54.840 0.033 0.000 0.755 53 L CB -0.576 41.493 42.059 0.017 0.000 0.904 53 L HN 0.169 nan 8.230 nan 0.000 0.435 54 R N -0.051 120.449 120.500 0.000 0.000 2.115 54 R HA -0.041 4.232 4.340 -0.112 0.000 0.226 54 R C 2.289 178.572 176.300 -0.029 0.000 1.100 54 R CA 1.006 57.098 56.100 -0.014 0.000 0.980 54 R CB -0.248 30.041 30.300 -0.019 0.000 0.875 54 R HN 0.323 nan 8.270 nan 0.000 0.445 55 I N 0.944 121.496 120.570 -0.030 0.000 2.179 55 I HA -0.301 3.802 4.170 -0.112 0.000 0.242 55 I C 2.167 178.251 176.117 -0.056 0.000 1.088 55 I CA 1.377 62.642 61.300 -0.058 0.000 1.357 55 I CB -0.194 37.775 38.000 -0.051 0.000 1.051 55 I HN 0.135 nan 8.210 nan 0.000 0.409 56 L N -0.028 121.177 121.223 -0.030 0.000 2.131 56 L HA -0.224 4.049 4.340 -0.112 0.000 0.210 56 L C 2.534 179.385 176.870 -0.031 0.000 1.092 56 L CA 0.966 55.787 54.840 -0.032 0.000 0.759 56 L CB -0.557 41.504 42.059 0.003 0.000 0.903 56 L HN 0.328 nan 8.230 nan 0.000 0.435 57 Q N 0.099 119.885 119.800 -0.023 0.000 2.364 57 Q HA -0.140 4.133 4.340 -0.112 0.000 0.209 57 Q C 1.647 177.623 176.000 -0.040 0.000 0.977 57 Q CA 0.965 56.755 55.803 -0.023 0.000 0.885 57 Q CB 0.007 28.737 28.738 -0.013 0.000 0.941 57 Q HN 0.411 nan 8.270 nan 0.000 0.464 58 K N -0.195 120.172 120.400 -0.055 0.000 2.367 58 K HA 0.229 4.482 4.320 -0.112 0.000 0.194 58 K C 0.521 177.071 176.600 -0.082 0.000 1.027 58 K CA 0.093 56.340 56.287 -0.066 0.000 1.075 58 K CB 0.710 33.164 32.500 -0.078 0.000 0.845 58 K HN 0.148 nan 8.250 nan 0.000 0.529 59 L N 0.697 121.868 121.223 -0.088 0.000 2.341 59 L HA 0.329 4.602 4.340 -0.112 0.000 0.278 59 L C 1.140 177.923 176.870 -0.145 0.000 1.005 59 L CA -0.466 54.311 54.840 -0.104 0.000 0.818 59 L CB 2.143 44.148 42.059 -0.089 0.000 1.259 59 L HN -0.164 nan 8.230 nan 0.000 0.418 60 K N 1.645 121.906 120.400 -0.231 0.000 2.118 60 K HA 0.165 4.418 4.320 -0.112 0.000 0.214 60 K C 0.752 177.173 176.600 -0.298 0.000 1.023 60 K CA -0.052 55.946 56.287 -0.481 0.000 0.948 60 K CB 0.264 32.292 32.500 -0.787 0.000 0.851 60 K HN 0.408 nan 8.250 nan 0.000 0.455 61 R N 1.108 121.498 120.500 -0.184 0.000 2.489 61 R HA 0.045 4.318 4.340 -0.112 0.000 0.287 61 R C -1.286 175.015 176.300 0.002 0.000 1.053 61 R CA 0.047 56.175 56.100 0.047 0.000 1.036 61 R CB 0.640 30.980 30.300 0.066 0.000 0.966 61 R HN 0.295 nan 8.270 nan 0.000 0.432 62 C N 8.246 127.557 119.300 0.018 0.000 2.293 62 C HA 0.531 4.924 4.460 -0.112 0.000 0.323 62 C C -2.383 172.583 174.990 -0.040 0.000 1.240 62 C CA -2.495 56.499 59.018 -0.040 0.000 1.497 62 C CB 0.609 28.301 27.740 -0.080 0.000 2.171 62 C HN 0.714 nan 8.230 nan 0.000 0.465 63 P HA 0.228 nan 4.420 nan 0.000 0.269 63 P C -2.581 174.671 177.300 -0.080 0.000 1.209 63 P CA -0.778 62.337 63.100 0.025 0.000 0.776 63 P CB 0.022 31.785 31.700 0.106 0.000 0.876 64 P HA 0.104 nan 4.420 nan 0.000 0.265 64 P C -0.326 176.810 177.300 -0.274 0.000 1.193 64 P CA 0.676 63.481 63.100 -0.492 0.000 0.765 64 P CB 0.269 31.237 31.700 -1.220 0.000 0.823 65 I N 3.423 123.889 120.570 -0.173 0.000 2.359 65 I HA 0.342 4.445 4.170 -0.112 0.000 0.294 65 I C 0.020 176.394 176.117 0.429 0.000 0.987 65 I CA -0.723 60.666 61.300 0.149 0.000 1.225 65 I CB 0.782 38.818 38.000 0.060 0.000 1.366 65 I HN 0.224 nan 8.210 nan 0.000 0.466 66 F N 4.853 124.994 119.950 0.318 0.000 2.426 66 F HA 0.680 5.141 4.527 -0.110 0.000 0.348 66 F C 0.393 176.280 175.800 0.145 0.000 1.124 66 F CA -0.490 57.549 58.000 0.066 0.000 1.008 66 F CB 1.398 40.416 39.000 0.029 0.000 1.139 66 F HN 0.379 nan 8.300 nan 0.000 0.452 67 G N 7.152 115.885 108.800 -0.113 0.000 2.335 67 G HA2 0.557 4.450 3.960 -0.112 0.000 0.316 67 G HA3 0.557 4.450 3.960 -0.112 0.000 0.316 67 G C -1.104 173.723 174.900 -0.121 0.000 1.129 67 G CA -0.595 44.514 45.100 0.014 0.000 0.899 67 G HN 0.668 nan 8.290 nan 0.000 0.448 68 I N 2.263 122.830 120.570 -0.005 0.000 2.328 68 I HA 0.130 4.233 4.170 -0.112 0.000 0.287 68 I C -0.251 175.840 176.117 -0.044 0.000 1.012 68 I CA -0.872 60.411 61.300 -0.028 0.000 1.195 68 I CB 1.659 39.617 38.000 -0.068 0.000 1.350 68 I HN 0.341 nan 8.210 nan 0.000 0.464 69 N N 4.244 122.912 118.700 -0.055 0.000 2.401 69 N HA 0.104 4.777 4.740 -0.112 0.000 0.255 69 N C 0.789 176.271 175.510 -0.048 0.000 1.110 69 N CA -0.064 52.955 53.050 -0.052 0.000 0.949 69 N CB 0.799 39.247 38.487 -0.066 0.000 1.110 69 N HN 0.682 nan 8.380 nan 0.000 0.490 70 T N -0.390 114.150 114.554 -0.023 0.000 3.044 70 T HA 0.319 4.602 4.350 -0.112 0.000 0.260 70 T C 1.031 175.734 174.700 0.005 0.000 1.019 70 T CA -0.068 62.034 62.100 0.003 0.000 0.921 70 T CB 0.015 68.916 68.868 0.056 0.000 1.053 70 T HN 0.293 nan 8.240 nan 0.000 0.533 71 G N 1.069 109.862 108.800 -0.013 0.000 2.546 71 G HA2 0.396 4.289 3.960 -0.112 0.000 0.239 71 G HA3 0.396 4.289 3.960 -0.112 0.000 0.239 71 G C 0.791 175.672 174.900 -0.033 0.000 1.476 71 G CA -0.637 44.451 45.100 -0.021 0.000 1.064 71 G HN 0.267 nan 8.290 nan 0.000 0.561 72 R N -1.932 118.540 120.500 -0.046 0.000 2.078 72 R HA -0.023 4.250 4.340 -0.112 0.000 0.224 72 R C 2.479 178.737 176.300 -0.070 0.000 1.149 72 R CA 2.212 58.279 56.100 -0.055 0.000 0.916 72 R CB -0.527 29.742 30.300 -0.052 0.000 0.821 72 R HN 0.354 nan 8.270 nan 0.000 0.434 73 V N -4.099 115.759 119.914 -0.095 0.000 2.908 73 V HA 0.391 4.444 4.120 -0.112 0.000 0.240 73 V C 1.058 177.074 176.094 -0.130 0.000 1.117 73 V CA 0.281 62.511 62.300 -0.116 0.000 1.133 73 V CB -0.058 31.678 31.823 -0.144 0.000 0.857 73 V HN 0.608 nan 8.190 nan 0.000 0.478 74 G N 1.173 109.889 108.800 -0.139 0.000 2.291 74 G HA2 -0.224 3.669 3.960 -0.112 0.000 0.271 74 G HA3 -0.224 3.669 3.960 -0.112 0.000 0.271 74 G C 0.367 175.145 174.900 -0.203 0.000 1.099 74 G CA 0.585 45.594 45.100 -0.150 0.000 0.919 74 G HN 0.421 nan 8.290 nan 0.000 0.496 75 L N -1.088 119.994 121.223 -0.234 0.000 2.201 75 L HA 0.102 4.375 4.340 -0.112 0.000 0.212 75 L C 2.620 179.263 176.870 -0.378 0.000 1.105 75 L CA 1.261 55.924 54.840 -0.296 0.000 0.775 75 L CB -0.084 41.792 42.059 -0.305 0.000 0.913 75 L HN 0.489 nan 8.230 nan 0.000 0.440 76 L N -1.305 119.700 121.223 -0.364 0.000 2.607 76 L HA 0.107 4.380 4.340 -0.112 0.000 0.228 76 L C 1.039 177.650 176.870 -0.430 0.000 1.123 76 L CA -0.207 54.331 54.840 -0.503 0.000 0.890 76 L CB -0.482 41.345 42.059 -0.388 0.000 1.103 76 L HN 0.273 nan 8.230 nan 0.000 0.468 77 T N -4.947 109.422 114.554 -0.308 0.000 2.912 77 T HA 0.247 4.530 4.350 -0.112 0.000 0.280 77 T C 0.782 175.271 174.700 -0.352 0.000 0.989 77 T CA -0.479 61.497 62.100 -0.206 0.000 0.995 77 T CB 1.319 70.105 68.868 -0.137 0.000 1.077 77 T HN 0.096 nan 8.240 nan 0.000 0.531 78 H N -0.383 118.450 119.070 -0.394 0.000 2.855 78 H HA 0.555 5.045 4.556 -0.111 0.000 0.259 78 H C 0.728 175.903 175.328 -0.255 0.000 0.972 78 H CA 0.153 55.951 56.048 -0.415 0.000 1.213 78 H CB 0.893 30.133 29.762 -0.870 0.000 1.451 78 H HN 0.852 nan 8.280 nan 0.000 0.484 79 A N 1.059 123.827 122.820 -0.086 0.000 2.599 79 A HA 0.473 4.726 4.320 -0.112 0.000 0.290 79 A C -0.617 176.993 177.584 0.044 0.000 1.101 79 A CA -0.441 51.631 52.037 0.057 0.000 0.674 79 A CB 1.238 20.396 19.000 0.263 0.000 1.277 79 A HN 0.164 nan 8.150 nan 0.000 0.419 80 S N -0.032 115.712 115.700 0.074 0.000 2.690 80 S HA 0.678 5.081 4.470 -0.112 0.000 0.291 80 S C -2.253 172.390 174.600 0.073 0.000 1.138 80 S CA -1.269 56.949 58.200 0.030 0.000 1.013 80 S CB 1.299 64.508 63.200 0.014 0.000 1.053 80 S HN 0.331 nan 8.310 nan 0.000 0.539 81 P HA -0.019 nan 4.420 nan 0.000 0.219 81 P C 0.784 178.150 177.300 0.110 0.000 1.146 81 P CA 1.025 64.041 63.100 -0.140 0.000 0.808 81 P CB 0.033 31.305 31.700 -0.713 0.000 0.779 82 E N -1.473 118.767 120.200 0.066 0.000 2.208 82 E HA -0.028 4.255 4.350 -0.112 0.000 0.193 82 E C 0.732 177.380 176.600 0.081 0.000 0.988 82 E CA 0.677 57.122 56.400 0.076 0.000 0.828 82 E CB -0.135 29.590 29.700 0.042 0.000 0.763 82 E HN 0.061 nan 8.360 nan 0.000 0.478 83 N N -0.672 118.093 118.700 0.109 0.000 2.751 83 N HA 0.029 4.702 4.740 -0.112 0.000 0.238 83 N C -0.946 174.638 175.510 0.123 0.000 1.351 83 N CA -0.111 52.969 53.050 0.050 0.000 0.751 83 N CB 0.089 38.591 38.487 0.024 0.000 1.342 83 N HN 0.053 nan 8.380 nan 0.000 0.540 84 F N 0.285 120.270 119.950 0.059 0.000 2.727 84 F HA 0.513 4.973 4.527 -0.112 0.000 0.302 84 F C 1.395 177.242 175.800 0.077 0.000 1.107 84 F CA -0.125 57.954 58.000 0.131 0.000 1.277 84 F CB 0.267 39.369 39.000 0.171 0.000 1.079 84 F HN 0.051 nan 8.300 nan 0.000 0.594 85 E N 1.364 121.082 120.200 -0.804 0.000 2.072 85 E HA -0.113 4.170 4.350 -0.112 0.000 0.191 85 E C 2.301 178.743 176.600 -0.264 0.000 0.985 85 E CA 1.488 57.497 56.400 -0.652 0.000 0.801 85 E CB -0.197 29.112 29.700 -0.652 0.000 0.750 85 E HN 0.342 nan 8.360 nan 0.000 0.452 86 V N 1.727 121.539 119.914 -0.170 0.000 2.307 86 V HA -0.202 3.851 4.120 -0.112 0.000 0.245 86 V C 2.180 178.246 176.094 -0.046 0.000 1.045 86 V CA 1.581 63.828 62.300 -0.089 0.000 1.024 86 V CB -0.342 31.450 31.823 -0.052 0.000 0.651 86 V HN 0.185 nan 8.190 nan 0.000 0.449 87 E N -0.174 120.047 120.200 0.035 0.000 2.150 87 E HA -0.187 4.096 4.350 -0.112 0.000 0.193 87 E C 2.079 178.688 176.600 0.014 0.000 0.985 87 E CA 0.966 57.448 56.400 0.136 0.000 0.814 87 E CB -0.341 29.550 29.700 0.317 0.000 0.752 87 E HN 0.453 nan 8.360 nan 0.000 0.466 88 L N 1.592 122.693 121.223 -0.203 0.000 2.056 88 L HA -0.125 4.148 4.340 -0.112 0.000 0.207 88 L C 2.313 178.904 176.870 -0.464 0.000 1.078 88 L CA 1.794 56.204 54.840 -0.716 0.000 0.749 88 L CB -0.338 41.390 42.059 -0.551 0.000 0.901 88 L HN -0.062 nan 8.230 nan 0.000 0.433 89 K N -0.518 119.730 120.400 -0.254 0.000 2.026 89 K HA -0.221 4.032 4.320 -0.112 0.000 0.208 89 K C 2.200 178.700 176.600 -0.167 0.000 1.048 89 K CA 1.613 57.792 56.287 -0.180 0.000 0.929 89 K CB -0.071 32.359 32.500 -0.116 0.000 0.713 89 K HN 0.267 nan 8.250 nan 0.000 0.439 90 K N -0.101 120.220 120.400 -0.131 0.000 2.063 90 K HA -0.173 4.080 4.320 -0.112 0.000 0.208 90 K C 2.141 178.658 176.600 -0.139 0.000 1.048 90 K CA 1.442 57.679 56.287 -0.084 0.000 0.928 90 K CB -0.182 32.306 32.500 -0.021 0.000 0.713 90 K HN 0.237 nan 8.250 nan 0.000 0.442 91 A N 0.754 123.395 122.820 -0.298 0.000 1.873 91 A HA -0.123 4.130 4.320 -0.112 0.000 0.215 91 A C 2.269 179.469 177.584 -0.640 0.000 1.186 91 A CA 1.480 53.178 52.037 -0.564 0.000 0.616 91 A CB -0.730 17.636 19.000 -1.056 0.000 0.823 91 A HN 0.179 nan 8.150 nan 0.000 0.442 92 V N 0.143 119.693 119.914 -0.607 0.000 2.427 92 V HA -0.198 3.855 4.120 -0.112 0.000 0.248 92 V C 2.237 178.347 176.094 0.027 0.000 1.051 92 V CA 2.546 64.652 62.300 -0.323 0.000 1.048 92 V CB -0.497 31.127 31.823 -0.332 0.000 0.666 92 V HN 0.682 nan 8.190 nan 0.000 0.456 93 E N -0.507 119.673 120.200 -0.033 0.000 2.112 93 E HA -0.167 4.116 4.350 -0.112 0.000 0.190 93 E C 2.198 178.845 176.600 0.077 0.000 0.979 93 E CA 1.041 57.456 56.400 0.025 0.000 0.814 93 E CB -0.020 29.675 29.700 -0.009 0.000 0.762 93 E HN 0.561 nan 8.360 nan 0.000 0.460 94 K N -0.119 120.327 120.400 0.076 0.000 2.186 94 K HA 0.008 4.261 4.320 -0.112 0.000 0.202 94 K C 0.242 176.983 176.600 0.235 0.000 1.052 94 K CA -0.002 56.355 56.287 0.115 0.000 0.965 94 K CB 0.054 32.602 32.500 0.080 0.000 0.746 94 K HN -0.048 nan 8.250 nan 0.000 0.457 95 F N 2.146 122.146 119.950 0.083 0.000 3.048 95 F HA -0.274 4.186 4.527 -0.111 0.000 0.269 95 F C -0.692 175.218 175.800 0.183 0.000 0.960 95 F CA 0.445 58.563 58.000 0.196 0.000 0.909 95 F CB -0.817 38.262 39.000 0.131 0.000 0.837 95 F HN 0.050 nan 8.300 nan 0.000 0.768 96 E N 0.773 121.093 120.200 0.199 0.000 2.283 96 E HA 0.568 4.851 4.350 -0.112 0.000 0.278 96 E C 0.173 176.839 176.600 0.111 0.000 1.027 96 E CA -0.126 56.361 56.400 0.144 0.000 0.843 96 E CB 2.051 31.827 29.700 0.126 0.000 1.062 96 E HN 0.225 nan 8.360 nan 0.000 0.401 97 V N -0.404 119.536 119.914 0.043 0.000 3.001 97 V HA 0.617 4.670 4.120 -0.112 0.000 0.314 97 V C -0.579 175.529 176.094 0.022 0.000 1.099 97 V CA -0.899 61.392 62.300 -0.015 0.000 0.989 97 V CB 2.217 33.949 31.823 -0.151 0.000 1.040 97 V HN 0.604 nan 8.190 nan 0.000 0.434 98 E N 1.752 121.979 120.200 0.046 0.000 2.288 98 E HA 0.684 4.967 4.350 -0.112 0.000 0.268 98 E C -1.357 175.158 176.600 -0.141 0.000 0.885 98 E CA -0.967 55.404 56.400 -0.048 0.000 0.767 98 E CB 2.896 32.608 29.700 0.020 0.000 1.220 98 E HN 0.678 nan 8.360 nan 0.000 0.427 99 R N 1.567 121.867 120.500 -0.334 0.000 2.494 99 R HA 0.512 4.785 4.340 -0.112 0.000 0.305 99 R C -1.154 174.826 176.300 -0.532 0.000 0.959 99 R CA -0.545 55.396 56.100 -0.264 0.000 0.864 99 R CB 1.213 31.429 30.300 -0.139 0.000 1.159 99 R HN 0.382 nan 8.270 nan 0.000 0.446 100 F N 3.211 123.228 119.950 0.112 0.000 2.520 100 F HA 0.424 4.885 4.527 -0.110 0.000 0.322 100 F C -1.862 173.970 175.800 0.053 0.000 1.103 100 F CA -2.632 55.419 58.000 0.084 0.000 0.926 100 F CB 1.841 40.907 39.000 0.109 0.000 1.154 100 F HN 0.299 nan 8.300 nan 0.000 0.453 101 P HA 0.201 nan 4.420 nan 0.000 0.271 101 P C -0.832 176.532 177.300 0.107 0.000 1.216 101 P CA -0.217 62.937 63.100 0.090 0.000 0.776 101 P CB 0.980 32.693 31.700 0.021 0.000 0.881 102 R N 0.763 121.322 120.500 0.099 0.000 2.787 102 R HA 0.616 4.890 4.340 -0.112 0.000 0.271 102 R C -0.286 176.080 176.300 0.109 0.000 0.993 102 R CA -1.168 54.997 56.100 0.108 0.000 0.993 102 R CB 1.966 32.337 30.300 0.117 0.000 1.155 102 R HN 0.365 nan 8.270 nan 0.000 0.486 103 V N -1.271 118.720 119.914 0.129 0.000 2.769 103 V HA 0.733 4.786 4.120 -0.112 0.000 0.312 103 V C -0.109 176.060 176.094 0.125 0.000 1.058 103 V CA -0.739 61.656 62.300 0.158 0.000 0.952 103 V CB 1.811 33.788 31.823 0.258 0.000 1.019 103 V HN 0.907 nan 8.190 nan 0.000 0.445 104 S N 1.922 117.690 115.700 0.114 0.000 2.607 104 S HA 0.799 5.202 4.470 -0.112 0.000 0.303 104 S C -0.492 174.137 174.600 0.048 0.000 1.086 104 S CA -0.461 57.786 58.200 0.078 0.000 0.995 104 S CB 1.492 64.740 63.200 0.080 0.000 1.084 104 S HN 1.884 nan 8.310 nan 0.000 0.507 105 C N 1.975 121.284 119.300 0.016 0.000 2.609 105 C HA 0.712 5.105 4.460 -0.112 0.000 0.313 105 C C 1.665 176.629 174.990 -0.044 0.000 1.175 105 C CA 0.160 59.160 59.018 -0.029 0.000 1.434 105 C CB 0.828 28.541 27.740 -0.044 0.000 2.005 105 C HN 1.204 nan 8.230 nan 0.000 0.471 106 S N 3.776 119.434 115.700 -0.070 0.000 2.423 106 S HA -0.055 4.348 4.470 -0.112 0.000 0.231 106 S C 1.724 176.287 174.600 -0.061 0.000 1.014 106 S CA 1.280 59.447 58.200 -0.055 0.000 0.965 106 S CB -0.272 62.892 63.200 -0.061 0.000 0.785 106 S HN 1.384 nan 8.310 nan 0.000 0.495 107 A N 1.344 124.100 122.820 -0.107 0.000 1.968 107 A HA 0.353 4.606 4.320 -0.112 0.000 0.217 107 A C 1.455 179.023 177.584 -0.028 0.000 1.169 107 A CA 0.725 52.712 52.037 -0.083 0.000 0.638 107 A CB -0.394 18.500 19.000 -0.176 0.000 0.812 107 A HN 0.615 nan 8.150 nan 0.000 0.446 108 M N -0.260 119.324 119.600 -0.027 0.000 2.066 108 M HA 0.232 4.645 4.480 -0.112 0.000 0.264 108 M C -2.255 174.046 176.300 0.000 0.000 0.886 108 M CA -1.670 53.627 55.300 -0.004 0.000 0.810 108 M CB 1.641 34.243 32.600 0.003 0.000 1.451 108 M HN -0.048 nan 8.290 nan 0.000 0.373 109 P HA -0.177 nan 4.420 nan 0.000 0.216 109 P C 0.433 177.741 177.300 0.014 0.000 1.153 109 P CA 1.484 64.590 63.100 0.010 0.000 0.858 109 P CB 0.192 31.898 31.700 0.010 0.000 0.789 110 D N -1.163 119.240 120.400 0.005 0.000 2.325 110 D HA 0.077 4.650 4.640 -0.112 0.000 0.225 110 D C 0.004 176.299 176.300 -0.009 0.000 1.096 110 D CA 0.312 54.309 54.000 -0.005 0.000 0.844 110 D CB 0.459 41.250 40.800 -0.014 0.000 0.925 110 D HN 0.057 nan 8.370 nan 0.000 0.513 111 V N 1.761 121.678 119.914 0.005 0.000 2.435 111 V HA 0.359 4.413 4.120 -0.112 0.000 0.290 111 V C 0.224 176.334 176.094 0.026 0.000 1.030 111 V CA -0.651 61.654 62.300 0.009 0.000 0.881 111 V CB 2.294 34.124 31.823 0.013 0.000 0.983 111 V HN -0.065 nan 8.190 nan 0.000 0.445 112 L N 3.697 124.937 121.223 0.028 0.000 2.342 112 L HA 0.930 5.203 4.340 -0.112 0.000 0.271 112 L C -0.002 176.902 176.870 0.056 0.000 1.008 112 L CA -0.670 54.202 54.840 0.054 0.000 0.818 112 L CB 2.021 44.118 42.059 0.062 0.000 1.296 112 L HN 0.719 nan 8.230 nan 0.000 0.427 113 A N 1.475 124.340 122.820 0.075 0.000 2.374 113 A HA 0.548 4.801 4.320 -0.112 0.000 0.305 113 A C -0.146 177.492 177.584 0.091 0.000 1.053 113 A CA -0.398 51.685 52.037 0.078 0.000 0.726 113 A CB 1.615 20.665 19.000 0.083 0.000 1.229 113 A HN 0.682 nan 8.150 nan 0.000 0.431 114 L N 2.117 123.390 121.223 0.084 0.000 2.202 114 L HA 0.140 4.413 4.340 -0.112 0.000 0.205 114 L C 1.411 178.321 176.870 0.066 0.000 1.083 114 L CA 1.825 56.719 54.840 0.090 0.000 0.790 114 L CB -0.342 41.781 42.059 0.106 0.000 0.942 114 L HN 0.739 nan 8.230 nan 0.000 0.452 115 N N -0.220 118.515 118.700 0.058 0.000 2.240 115 N HA 0.040 4.713 4.740 -0.112 0.000 0.187 115 N C 0.064 175.624 175.510 0.083 0.000 1.042 115 N CA 1.111 54.190 53.050 0.047 0.000 0.861 115 N CB 0.159 38.668 38.487 0.037 0.000 1.026 115 N HN 0.511 nan 8.380 nan 0.000 0.441 116 E N -0.269 119.990 120.200 0.099 0.000 2.401 116 E HA 0.189 4.472 4.350 -0.112 0.000 0.280 116 E C -1.521 175.142 176.600 0.105 0.000 1.039 116 E CA -0.526 55.942 56.400 0.114 0.000 0.814 116 E CB 1.135 30.900 29.700 0.109 0.000 1.275 116 E HN -0.172 nan 8.360 nan 0.000 0.448 117 I N 1.204 121.830 120.570 0.094 0.000 2.339 117 I HA 0.564 4.667 4.170 -0.112 0.000 0.290 117 I C -0.059 176.094 176.117 0.060 0.000 0.994 117 I CA -0.568 60.774 61.300 0.070 0.000 1.191 117 I CB 0.735 38.761 38.000 0.043 0.000 1.343 117 I HN 0.689 nan 8.210 nan 0.000 0.458 118 A N 6.838 129.701 122.820 0.071 0.000 2.330 118 A HA 0.739 4.992 4.320 -0.112 0.000 0.327 118 A C -0.667 176.974 177.584 0.096 0.000 1.155 118 A CA -0.514 51.550 52.037 0.045 0.000 0.803 118 A CB 1.438 20.458 19.000 0.033 0.000 1.208 118 A HN 0.418 nan 8.150 nan 0.000 0.477 119 V N 3.934 123.919 119.914 0.120 0.000 2.347 119 V HA 0.490 4.543 4.120 -0.112 0.000 0.280 119 V C -0.284 175.896 176.094 0.142 0.000 1.021 119 V CA -0.066 62.356 62.300 0.203 0.000 0.847 119 V CB 0.653 32.636 31.823 0.267 0.000 0.990 119 V HN 0.759 nan 8.190 nan 0.000 0.444 120 L N 2.797 124.096 121.223 0.126 0.000 2.333 120 L HA 0.606 4.879 4.340 -0.112 0.000 0.263 120 L C 0.319 177.210 176.870 0.034 0.000 1.014 120 L CA -0.705 54.177 54.840 0.071 0.000 0.820 120 L CB 2.147 44.256 42.059 0.083 0.000 1.352 120 L HN 0.556 nan 8.230 nan 0.000 0.421 121 S N -0.013 115.694 115.700 0.012 0.000 2.560 121 S HA 0.128 4.531 4.470 -0.112 0.000 0.284 121 S C 1.129 175.722 174.600 -0.011 0.000 1.327 121 S CA -0.147 58.045 58.200 -0.014 0.000 1.055 121 S CB 0.587 63.778 63.200 -0.014 0.000 0.868 121 S HN 0.642 nan 8.310 nan 0.000 0.506 122 R N 2.293 122.775 120.500 -0.031 0.000 2.189 122 R HA 0.046 4.319 4.340 -0.112 0.000 0.223 122 R C 0.098 176.390 176.300 -0.014 0.000 1.092 122 R CA 0.980 57.067 56.100 -0.022 0.000 0.989 122 R CB -0.002 30.275 30.300 -0.039 0.000 0.876 122 R HN 0.505 nan 8.270 nan 0.000 0.457 123 K N 0.980 121.369 120.400 -0.018 0.000 2.358 123 K HA 0.302 4.556 4.320 -0.112 0.000 0.260 123 K C -2.593 173.999 176.600 -0.013 0.000 0.956 123 K CA -2.188 54.090 56.287 -0.016 0.000 0.834 123 K CB 1.977 34.464 32.500 -0.022 0.000 1.102 123 K HN -0.203 nan 8.250 nan 0.000 0.431 124 P HA -0.016 nan 4.420 nan 0.000 0.269 124 P C -0.030 177.260 177.300 -0.016 0.000 1.209 124 P CA 0.204 63.300 63.100 -0.007 0.000 0.776 124 P CB 0.872 32.570 31.700 -0.003 0.000 0.876 125 A N -0.113 122.695 122.820 -0.020 0.000 3.172 125 A HA -0.255 3.998 4.320 -0.112 0.000 0.263 125 A C 0.398 177.955 177.584 -0.044 0.000 1.215 125 A CA 1.537 53.554 52.037 -0.033 0.000 1.065 125 A CB -2.548 16.434 19.000 -0.031 0.000 1.148 125 A HN 0.565 nan 8.150 nan 0.000 0.904 126 K N -0.457 119.920 120.400 -0.038 0.000 2.259 126 K HA 0.797 5.050 4.320 -0.112 0.000 0.252 126 K C 0.136 176.713 176.600 -0.039 0.000 0.936 126 K CA -0.458 55.803 56.287 -0.044 0.000 0.810 126 K CB 0.916 33.394 32.500 -0.037 0.000 1.143 126 K HN 0.406 nan 8.250 nan 0.000 0.427 127 M N 4.171 123.745 119.600 -0.044 0.000 2.291 127 M HA 0.445 4.858 4.480 -0.112 0.000 0.324 127 M C -0.028 176.261 176.300 -0.018 0.000 1.148 127 M CA -0.799 54.484 55.300 -0.027 0.000 1.104 127 M CB 0.906 33.492 32.600 -0.024 0.000 1.483 127 M HN 0.541 nan 8.290 nan 0.000 0.467 128 I N -2.238 118.328 120.570 -0.007 0.000 2.797 128 I HA 0.548 4.651 4.170 -0.112 0.000 0.307 128 I C -0.862 175.260 176.117 0.007 0.000 1.033 128 I CA -0.994 60.299 61.300 -0.011 0.000 1.071 128 I CB 1.752 39.738 38.000 -0.024 0.000 1.255 128 I HN 0.387 nan 8.210 nan 0.000 0.445 129 D N 3.750 124.150 120.400 -0.000 0.000 2.317 129 D HA 0.458 5.031 4.640 -0.112 0.000 0.234 129 D C -0.971 175.325 176.300 -0.007 0.000 1.112 129 D CA -0.143 53.861 54.000 0.008 0.000 0.840 129 D CB 1.775 42.579 40.800 0.006 0.000 1.078 129 D HN 0.388 nan 8.370 nan 0.000 0.486 130 V N 2.637 122.543 119.914 -0.014 0.000 2.459 130 V HA 0.749 4.802 4.120 -0.112 0.000 0.295 130 V C 0.239 176.269 176.094 -0.107 0.000 1.029 130 V CA -0.927 61.338 62.300 -0.058 0.000 0.874 130 V CB 1.408 33.183 31.823 -0.080 0.000 0.985 130 V HN 0.709 nan 8.190 nan 0.000 0.438 131 A N 4.710 127.462 122.820 -0.114 0.000 2.337 131 A HA 0.905 5.158 4.320 -0.112 0.000 0.329 131 A C -1.153 176.311 177.584 -0.201 0.000 1.146 131 A CA -0.532 51.429 52.037 -0.128 0.000 0.800 131 A CB 1.363 20.321 19.000 -0.070 0.000 1.220 131 A HN 0.820 nan 8.150 nan 0.000 0.472 132 L N 2.034 123.121 121.223 -0.225 0.000 2.341 132 L HA 0.696 4.969 4.340 -0.112 0.000 0.278 132 L C -0.315 176.467 176.870 -0.148 0.000 1.005 132 L CA -0.149 54.536 54.840 -0.257 0.000 0.818 132 L CB 1.430 43.272 42.059 -0.362 0.000 1.259 132 L HN 0.767 nan 8.230 nan 0.000 0.418 133 R N 3.983 124.408 120.500 -0.125 0.000 2.621 133 R HA 0.805 5.078 4.340 -0.112 0.000 0.292 133 R C -1.622 174.627 176.300 -0.085 0.000 0.969 133 R CA -0.955 55.091 56.100 -0.090 0.000 0.887 133 R CB 2.440 32.697 30.300 -0.071 0.000 1.180 133 R HN 0.459 nan 8.270 nan 0.000 0.450 134 V N 2.665 122.538 119.914 -0.068 0.000 2.483 134 V HA 0.139 4.192 4.120 -0.112 0.000 0.297 134 V C -0.446 175.630 176.094 -0.030 0.000 1.027 134 V CA -0.728 61.542 62.300 -0.051 0.000 0.855 134 V CB 1.673 33.471 31.823 -0.041 0.000 0.995 134 V HN 0.820 nan 8.190 nan 0.000 0.424 135 D N 4.191 124.581 120.400 -0.017 0.000 2.701 135 D HA -0.184 4.389 4.640 -0.112 0.000 0.235 135 D C 1.340 177.632 176.300 -0.014 0.000 1.155 135 D CA 2.104 56.100 54.000 -0.006 0.000 0.649 135 D CB -1.031 39.773 40.800 0.006 0.000 1.050 135 D HN 1.469 nan 8.370 nan 0.000 0.425 136 G N -2.208 106.578 108.800 -0.023 0.000 2.176 136 G HA2 -0.257 3.636 3.960 -0.112 0.000 0.253 136 G HA3 -0.257 3.636 3.960 -0.112 0.000 0.253 136 G C 0.318 175.202 174.900 -0.027 0.000 0.979 136 G CA 0.324 45.411 45.100 -0.023 0.000 0.641 136 G HN 1.029 nan 8.290 nan 0.000 0.530 137 V N 0.897 120.792 119.914 -0.032 0.000 2.398 137 V HA 0.656 4.709 4.120 -0.112 0.000 0.286 137 V C 0.472 176.537 176.094 -0.049 0.000 1.026 137 V CA -0.523 61.755 62.300 -0.036 0.000 0.868 137 V CB 1.647 33.449 31.823 -0.034 0.000 0.982 137 V HN 0.356 nan 8.190 nan 0.000 0.443 138 E N 3.791 123.964 120.200 -0.046 0.000 2.328 138 E HA 0.130 4.413 4.350 -0.112 0.000 0.265 138 E C 0.701 177.264 176.600 -0.061 0.000 1.057 138 E CA 0.336 56.703 56.400 -0.054 0.000 0.916 138 E CB 1.282 30.957 29.700 -0.042 0.000 0.993 138 E HN 0.810 nan 8.360 nan 0.000 0.446 139 V N 0.788 120.652 119.914 -0.082 0.000 3.621 139 V HA 0.314 4.367 4.120 -0.112 0.000 0.263 139 V C 0.214 176.261 176.094 -0.079 0.000 1.272 139 V CA 0.217 62.450 62.300 -0.111 0.000 1.080 139 V CB 0.605 32.319 31.823 -0.182 0.000 0.816 139 V HN 0.532 nan 8.190 nan 0.000 0.451 140 D N -0.286 120.088 120.400 -0.045 0.000 2.648 140 D HA 0.504 5.077 4.640 -0.112 0.000 0.244 140 D C -1.259 175.028 176.300 -0.022 0.000 1.244 140 D CA -0.412 53.597 54.000 0.016 0.000 0.772 140 D CB 2.719 43.597 40.800 0.130 0.000 1.379 140 D HN 0.283 nan 8.370 nan 0.000 0.428 141 R N 1.956 122.463 120.500 0.010 0.000 2.533 141 R HA 0.805 5.078 4.340 -0.112 0.000 0.288 141 R C -1.622 174.696 176.300 0.030 0.000 1.039 141 R CA -0.659 55.437 56.100 -0.007 0.000 0.909 141 R CB 1.061 31.358 30.300 -0.004 0.000 1.195 141 R HN 0.527 nan 8.270 nan 0.000 0.438 142 I N 2.543 123.128 120.570 0.026 0.000 2.775 142 I HA 0.415 4.518 4.170 -0.112 0.000 0.295 142 I C -1.065 175.090 176.117 0.063 0.000 1.287 142 I CA -0.803 60.535 61.300 0.065 0.000 1.029 142 I CB 1.970 40.035 38.000 0.109 0.000 1.282 142 I HN 0.621 nan 8.210 nan 0.000 0.426 143 R N 5.580 126.132 120.500 0.087 0.000 2.308 143 R HA 0.653 4.926 4.340 -0.112 0.000 0.305 143 R C -1.001 175.361 176.300 0.104 0.000 1.053 143 R CA -0.262 55.900 56.100 0.104 0.000 0.957 143 R CB 1.111 31.511 30.300 0.167 0.000 1.022 143 R HN 0.771 nan 8.270 nan 0.000 0.461 144 C N -0.488 118.849 119.300 0.062 0.000 3.306 144 C HA 0.319 4.712 4.460 -0.112 0.000 0.335 144 C C 0.626 175.616 174.990 0.001 0.000 1.382 144 C CA -0.936 58.095 59.018 0.022 0.000 1.254 144 C CB 1.237 28.985 27.740 0.013 0.000 1.555 144 C HN 0.675 nan 8.230 nan 0.000 0.463 145 D N 0.454 120.837 120.400 -0.029 0.000 2.224 145 D HA 0.406 4.979 4.640 -0.112 0.000 0.205 145 D C 1.028 177.322 176.300 -0.011 0.000 0.965 145 D CA 2.459 56.445 54.000 -0.023 0.000 0.852 145 D CB 0.195 40.978 40.800 -0.028 0.000 0.947 145 D HN 1.183 nan 8.370 nan 0.000 0.494 146 G N -1.467 107.320 108.800 -0.022 0.000 2.342 146 G HA2 0.408 4.301 3.960 -0.112 0.000 0.297 146 G HA3 0.408 4.301 3.960 -0.112 0.000 0.297 146 G C -1.973 172.937 174.900 0.017 0.000 1.313 146 G CA -0.909 44.194 45.100 0.006 0.000 0.830 146 G HN -0.003 nan 8.290 nan 0.000 0.506 147 F N -0.035 119.839 119.950 -0.127 0.000 2.588 147 F HA 0.735 5.200 4.527 -0.104 0.000 0.314 147 F C -0.749 174.965 175.800 -0.143 0.000 1.134 147 F CA -0.822 57.100 58.000 -0.130 0.000 0.961 147 F CB 1.805 40.767 39.000 -0.064 0.000 1.239 147 F HN 0.397 nan 8.300 nan 0.000 0.448 148 I N 6.000 126.270 120.570 -0.499 0.000 2.377 148 I HA 0.462 4.565 4.170 -0.112 0.000 0.293 148 I C -0.992 175.053 176.117 -0.121 0.000 0.987 148 I CA -1.056 60.075 61.300 -0.282 0.000 1.185 148 I CB 1.815 39.586 38.000 -0.382 0.000 1.341 148 I HN 0.222 nan 8.210 nan 0.000 0.455 149 V N 6.109 126.042 119.914 0.031 0.000 2.293 149 V HA 0.615 4.668 4.120 -0.112 0.000 0.275 149 V C 0.275 176.450 176.094 0.135 0.000 1.021 149 V CA -0.402 61.942 62.300 0.073 0.000 0.815 149 V CB 0.941 32.763 31.823 -0.001 0.000 1.025 149 V HN 0.822 nan 8.190 nan 0.000 0.448 150 A N 3.657 126.582 122.820 0.175 0.000 2.337 150 A HA 0.905 5.158 4.320 -0.112 0.000 0.331 150 A C 0.451 178.183 177.584 0.247 0.000 1.137 150 A CA -0.269 51.873 52.037 0.175 0.000 0.807 150 A CB 1.421 20.482 19.000 0.102 0.000 1.250 150 A HN 0.790 nan 8.150 nan 0.000 0.468 151 T N -0.889 113.756 114.554 0.152 0.000 2.810 151 T HA 0.254 4.537 4.350 -0.112 0.000 0.277 151 T C 1.265 175.981 174.700 0.026 0.000 0.973 151 T CA 0.231 62.364 62.100 0.054 0.000 0.949 151 T CB 0.633 69.509 68.868 0.013 0.000 1.075 151 T HN 0.751 nan 8.240 nan 0.000 0.537 152 Q N 0.339 120.131 119.800 -0.013 0.000 2.170 152 Q HA -0.139 4.134 4.340 -0.112 0.000 0.203 152 Q C 1.912 177.864 176.000 -0.081 0.000 0.976 152 Q CA 1.379 57.167 55.803 -0.025 0.000 0.858 152 Q CB -0.560 28.166 28.738 -0.019 0.000 0.907 152 Q HN 0.716 nan 8.270 nan 0.000 0.433 153 I N 1.535 122.035 120.570 -0.116 0.000 2.394 153 I HA -0.094 4.009 4.170 -0.112 0.000 0.251 153 I C 2.285 178.325 176.117 -0.128 0.000 1.136 153 I CA 1.417 62.596 61.300 -0.201 0.000 1.425 153 I CB -1.455 36.398 38.000 -0.246 0.000 1.079 153 I HN 0.348 nan 8.210 nan 0.000 0.425 154 G N 0.436 109.208 108.800 -0.047 0.000 2.848 154 G HA2 -0.123 3.770 3.960 -0.112 0.000 0.208 154 G HA3 -0.123 3.770 3.960 -0.112 0.000 0.208 154 G C 1.650 176.562 174.900 0.020 0.000 1.152 154 G CA 0.781 45.879 45.100 -0.003 0.000 0.789 154 G HN 0.523 nan 8.290 nan 0.000 0.531 155 S N 0.533 116.237 115.700 0.006 0.000 2.474 155 S HA -0.121 4.282 4.470 -0.112 0.000 0.235 155 S C 1.996 176.658 174.600 0.103 0.000 0.997 155 S CA 1.663 59.895 58.200 0.054 0.000 0.949 155 S CB -0.506 62.717 63.200 0.038 0.000 0.766 155 S HN 0.371 nan 8.310 nan 0.000 0.517 156 T N -2.375 112.171 114.554 -0.014 0.000 3.145 156 T HA 0.576 4.859 4.350 -0.112 0.000 0.255 156 T C 0.942 175.522 174.700 -0.199 0.000 1.039 156 T CA 0.018 62.027 62.100 -0.151 0.000 0.928 156 T CB 0.439 69.129 68.868 -0.297 0.000 1.029 156 T HN 0.422 nan 8.240 nan 0.000 0.554 157 G N 0.021 108.809 108.800 -0.020 0.000 3.434 157 G HA2 0.298 4.191 3.960 -0.112 0.000 0.197 157 G HA3 0.298 4.191 3.960 -0.112 0.000 0.197 157 G C 0.341 175.334 174.900 0.155 0.000 1.559 157 G CA -0.448 44.655 45.100 0.005 0.000 0.852 157 G HN 0.068 nan 8.290 nan 0.000 0.682 158 Y N 1.731 122.043 120.300 0.019 0.000 2.165 158 Y HA -0.101 4.380 4.550 -0.116 0.000 0.286 158 Y C 3.089 179.010 175.900 0.036 0.000 1.155 158 Y CA 1.397 59.511 58.100 0.024 0.000 1.164 158 Y CB -0.801 37.660 38.460 0.001 0.000 0.978 158 Y HN 0.277 nan 8.280 nan 0.000 0.513 159 A N -0.499 122.437 122.820 0.193 0.000 1.908 159 A HA -0.265 3.988 4.320 -0.112 0.000 0.218 159 A C 2.266 179.932 177.584 0.136 0.000 1.181 159 A CA 1.648 53.731 52.037 0.077 0.000 0.627 159 A CB -1.564 17.467 19.000 0.052 0.000 0.818 159 A HN 0.517 nan 8.150 nan 0.000 0.445 160 F N 1.389 121.356 119.950 0.030 0.000 2.095 160 F HA -0.191 4.295 4.527 -0.068 0.000 0.298 160 F C 2.560 178.382 175.800 0.037 0.000 1.104 160 F CA 2.070 60.082 58.000 0.019 0.000 1.232 160 F CB -0.334 38.664 39.000 -0.003 0.000 0.987 160 F HN 0.202 nan 8.300 nan 0.000 0.475 161 S N 0.220 116.123 115.700 0.339 0.000 2.399 161 S HA -0.121 4.282 4.470 -0.112 0.000 0.231 161 S C 2.068 176.730 174.600 0.104 0.000 1.022 161 S CA 0.922 59.255 58.200 0.221 0.000 0.983 161 S CB -0.714 62.630 63.200 0.241 0.000 0.803 161 S HN 0.507 nan 8.310 nan 0.000 0.480 162 A N 0.259 123.128 122.820 0.082 0.000 2.235 162 A HA 0.470 4.723 4.320 -0.112 0.000 0.208 162 A C 1.563 179.159 177.584 0.021 0.000 1.172 162 A CA 0.850 52.874 52.037 -0.021 0.000 0.786 162 A CB -0.593 18.315 19.000 -0.152 0.000 0.804 162 A HN 0.882 nan 8.150 nan 0.000 0.479 163 G N -2.228 106.579 108.800 0.012 0.000 2.143 163 G HA2 0.059 3.952 3.960 -0.112 0.000 0.175 163 G HA3 0.059 3.952 3.960 -0.112 0.000 0.175 163 G C 0.575 175.473 174.900 -0.004 0.000 1.004 163 G CA 0.038 45.155 45.100 0.028 0.000 0.671 163 G HN 1.243 nan 8.290 nan 0.000 0.512 164 G N 0.147 108.930 108.800 -0.028 0.000 2.562 164 G HA2 0.696 4.589 3.960 -0.112 0.000 0.275 164 G HA3 0.696 4.589 3.960 -0.112 0.000 0.275 164 G C -1.480 173.391 174.900 -0.048 0.000 1.196 164 G CA -0.533 44.561 45.100 -0.011 0.000 0.908 164 G HN 0.270 nan 8.290 nan 0.000 0.524 165 P HA 0.259 nan 4.420 nan 0.000 0.277 165 P C -0.439 176.892 177.300 0.051 0.000 1.240 165 P CA -0.401 62.700 63.100 0.002 0.000 0.798 165 P CB 1.508 33.218 31.700 0.017 0.000 0.979 166 V N 2.661 122.615 119.914 0.066 0.000 2.455 166 V HA 0.131 4.184 4.120 -0.112 0.000 0.273 166 V C 0.555 176.669 176.094 0.034 0.000 1.045 166 V CA -0.200 62.145 62.300 0.073 0.000 0.976 166 V CB 1.085 32.953 31.823 0.075 0.000 0.993 166 V HN 0.259 nan 8.190 nan 0.000 0.475 167 V N 5.051 124.971 119.914 0.011 0.000 2.513 167 V HA 0.368 4.421 4.120 -0.112 0.000 0.299 167 V C 0.190 176.271 176.094 -0.022 0.000 1.035 167 V CA -0.942 61.372 62.300 0.023 0.000 0.889 167 V CB 1.897 33.740 31.823 0.034 0.000 0.988 167 V HN 1.047 nan 8.190 nan 0.000 0.440 168 E N 6.794 127.021 120.200 0.046 0.000 2.398 168 E HA 0.149 4.432 4.350 -0.112 0.000 0.263 168 E C -1.864 174.725 176.600 -0.017 0.000 1.046 168 E CA -1.154 55.283 56.400 0.062 0.000 0.908 168 E CB 0.663 30.584 29.700 0.369 0.000 0.963 168 E HN 0.423 nan 8.360 nan 0.000 0.431 169 P HA -0.157 nan 4.420 nan 0.000 0.226 169 P C 0.068 177.233 177.300 -0.226 0.000 1.153 169 P CA 1.261 64.148 63.100 -0.355 0.000 0.777 169 P CB -0.079 31.216 31.700 -0.677 0.000 0.794 170 Y N -1.114 119.309 120.300 0.205 0.000 2.468 170 Y HA 0.256 4.740 4.550 -0.110 0.000 0.268 170 Y C 1.037 176.998 175.900 0.102 0.000 1.177 170 Y CA -0.695 57.507 58.100 0.171 0.000 1.265 170 Y CB 0.208 38.735 38.460 0.112 0.000 1.103 170 Y HN -0.149 nan 8.280 nan 0.000 0.522 171 L N 1.644 122.974 121.223 0.178 0.000 2.283 171 L HA 0.314 4.587 4.340 -0.112 0.000 0.281 171 L C -0.201 176.712 176.870 0.073 0.000 1.033 171 L CA -0.548 54.362 54.840 0.118 0.000 0.848 171 L CB 0.524 42.650 42.059 0.111 0.000 1.226 171 L HN 0.011 nan 8.230 nan 0.000 0.429 172 E N 4.631 124.863 120.200 0.055 0.000 2.299 172 E HA 0.414 4.697 4.350 -0.112 0.000 0.272 172 E C -0.713 175.866 176.600 -0.036 0.000 1.043 172 E CA 0.053 56.454 56.400 0.002 0.000 0.895 172 E CB 0.493 30.187 29.700 -0.010 0.000 1.011 172 E HN 0.819 nan 8.360 nan 0.000 0.432 173 C N 1.500 120.748 119.300 -0.085 0.000 3.275 173 C HA 0.510 4.903 4.460 -0.112 0.000 0.340 173 C C -1.053 173.855 174.990 -0.137 0.000 1.366 173 C CA -1.291 57.678 59.018 -0.082 0.000 1.227 173 C CB 0.301 28.061 27.740 0.033 0.000 1.512 173 C HN 0.620 nan 8.230 nan 0.000 0.461 174 F N 0.994 120.987 119.950 0.072 0.000 2.422 174 F HA 0.736 5.195 4.527 -0.114 0.000 0.333 174 F C 0.167 176.017 175.800 0.084 0.000 1.095 174 F CA -0.648 57.398 58.000 0.076 0.000 1.038 174 F CB 1.427 40.479 39.000 0.086 0.000 1.156 174 F HN 0.354 nan 8.300 nan 0.000 0.483 175 I N 4.118 124.862 120.570 0.289 0.000 2.362 175 I HA 0.294 4.397 4.170 -0.112 0.000 0.289 175 I C -0.768 175.439 176.117 0.151 0.000 0.994 175 I CA -0.307 61.103 61.300 0.183 0.000 1.158 175 I CB 1.295 39.360 38.000 0.109 0.000 1.315 175 I HN 0.309 nan 8.210 nan 0.000 0.451 176 L N 7.534 128.856 121.223 0.164 0.000 2.298 176 L HA 0.683 4.956 4.340 -0.112 0.000 0.284 176 L C -0.558 176.273 176.870 -0.064 0.000 1.013 176 L CA -0.355 54.587 54.840 0.170 0.000 0.824 176 L CB 1.341 43.656 42.059 0.427 0.000 1.221 176 L HN 0.530 nan 8.230 nan 0.000 0.418 177 I N 5.459 125.666 120.570 -0.604 0.000 2.680 177 I HA 0.493 4.596 4.170 -0.112 0.000 0.291 177 I C -2.609 172.781 176.117 -1.211 0.000 1.244 177 I CA -1.779 59.124 61.300 -0.662 0.000 1.042 177 I CB 3.691 41.521 38.000 -0.283 0.000 1.277 177 I HN 0.329 nan 8.210 nan 0.000 0.423 178 P HA 0.352 nan 4.420 nan 0.000 0.281 178 P C -1.025 175.894 177.300 -0.635 0.000 1.249 178 P CA -0.214 62.462 63.100 -0.706 0.000 0.810 178 P CB 1.346 32.809 31.700 -0.395 0.000 1.008 179 I N 1.438 121.746 120.570 -0.436 0.000 2.321 179 I HA 0.347 4.451 4.170 -0.112 0.000 0.291 179 I C 0.677 176.641 176.117 -0.254 0.000 0.998 179 I CA -0.625 60.477 61.300 -0.330 0.000 1.227 179 I CB 0.684 38.530 38.000 -0.256 0.000 1.368 179 I HN 0.507 nan 8.210 nan 0.000 0.466 180 A N 6.602 129.270 122.820 -0.253 0.000 2.362 180 A HA -0.125 4.128 4.320 -0.112 0.000 0.290 180 A C -2.289 175.201 177.584 -0.157 0.000 1.441 180 A CA -0.474 51.464 52.037 -0.166 0.000 0.743 180 A CB -1.787 17.169 19.000 -0.073 0.000 1.125 180 A HN 0.499 nan 8.150 nan 0.000 0.378 181 P HA 0.288 nan 4.420 nan 0.000 0.271 181 P C -0.368 176.957 177.300 0.040 0.000 1.220 181 P CA -0.002 62.979 63.100 -0.199 0.000 0.768 181 P CB 0.449 31.839 31.700 -0.516 0.000 0.848 182 F N 5.718 125.644 119.950 -0.040 0.000 2.541 182 F HA 0.402 4.859 4.527 -0.118 0.000 0.351 182 F C 0.444 176.284 175.800 0.067 0.000 1.209 182 F CA -0.563 57.449 58.000 0.020 0.000 1.277 182 F CB -0.350 38.660 39.000 0.016 0.000 1.632 182 F HN 0.295 nan 8.300 nan 0.000 0.619 183 R N 3.111 123.595 120.500 -0.027 0.000 2.629 183 R HA 0.172 4.445 4.340 -0.112 0.000 0.266 183 R C -0.084 176.295 176.300 0.131 0.000 1.051 183 R CA -0.654 55.438 56.100 -0.014 0.000 0.895 183 R CB 0.652 31.003 30.300 0.085 0.000 1.246 183 R HN 0.311 nan 8.270 nan 0.000 0.459 184 F N 1.418 121.347 119.950 -0.035 0.000 2.095 184 F HA 0.154 4.634 4.527 -0.077 0.000 0.298 184 F C 0.846 176.680 175.800 0.057 0.000 1.104 184 F CA 2.228 60.231 58.000 0.006 0.000 1.232 184 F CB 0.069 39.052 39.000 -0.028 0.000 0.987 184 F HN 0.512 nan 8.300 nan 0.000 0.475 185 G N -0.841 107.998 108.800 0.065 0.000 2.452 185 G HA2 0.480 4.373 3.960 -0.112 0.000 0.324 185 G HA3 0.480 4.373 3.960 -0.112 0.000 0.324 185 G C -1.757 173.227 174.900 0.139 0.000 1.214 185 G CA -0.300 44.770 45.100 -0.050 0.000 0.947 185 G HN 0.376 nan 8.290 nan 0.000 0.478 186 W N 0.830 122.082 121.300 -0.080 0.000 3.146 186 W HA 0.747 5.351 4.660 -0.092 0.000 0.319 186 W C -1.803 174.631 176.519 -0.143 0.000 1.258 186 W CA -1.160 56.142 57.345 -0.072 0.000 1.189 186 W CB 1.359 30.787 29.460 -0.053 0.000 1.412 186 W HN 0.310 nan 8.180 nan 0.000 0.567 187 K N 1.688 122.037 120.400 -0.086 0.000 2.502 187 K HA 0.471 4.724 4.320 -0.112 0.000 0.257 187 K C -2.697 173.701 176.600 -0.337 0.000 0.938 187 K CA -1.950 54.120 56.287 -0.362 0.000 0.819 187 K CB 2.662 34.960 32.500 -0.336 0.000 1.333 187 K HN 0.104 nan 8.250 nan 0.000 0.434 188 P HA 0.177 nan 4.420 nan 0.000 0.271 188 P C -1.032 176.086 177.300 -0.302 0.000 1.216 188 P CA 0.121 63.125 63.100 -0.159 0.000 0.776 188 P CB 0.185 31.873 31.700 -0.020 0.000 0.881 189 Y N 0.148 120.527 120.300 0.132 0.000 2.393 189 Y HA 0.474 4.968 4.550 -0.092 0.000 0.341 189 Y C 0.116 176.086 175.900 0.117 0.000 0.988 189 Y CA -1.224 56.947 58.100 0.118 0.000 1.078 189 Y CB 1.755 40.297 38.460 0.136 0.000 1.203 189 Y HN -0.010 nan 8.280 nan 0.000 0.453 190 V N 5.062 125.133 119.914 0.261 0.000 2.378 190 V HA 0.545 4.598 4.120 -0.112 0.000 0.288 190 V C -0.382 175.826 176.094 0.190 0.000 1.016 190 V CA -0.736 61.683 62.300 0.198 0.000 0.840 190 V CB 1.141 33.047 31.823 0.138 0.000 0.994 190 V HN 0.612 nan 8.190 nan 0.000 0.431 191 V N 1.815 121.858 119.914 0.216 0.000 3.074 191 V HA 0.758 4.811 4.120 -0.112 0.000 0.314 191 V C 0.195 176.404 176.094 0.191 0.000 1.117 191 V CA -0.786 61.630 62.300 0.193 0.000 1.014 191 V CB 2.047 33.989 31.823 0.200 0.000 1.057 191 V HN 0.732 nan 8.190 nan 0.000 0.438 192 S N 2.113 117.897 115.700 0.141 0.000 2.552 192 S HA 0.099 4.503 4.470 -0.112 0.000 0.289 192 S C 0.825 175.494 174.600 0.116 0.000 1.304 192 S CA 0.116 58.372 58.200 0.094 0.000 1.063 192 S CB 0.020 63.265 63.200 0.074 0.000 0.848 192 S HN 0.927 nan 8.310 nan 0.000 0.499 193 M N 3.241 122.798 119.600 -0.072 0.000 2.659 193 M HA 0.036 4.449 4.480 -0.112 0.000 0.243 193 M C 0.886 177.165 176.300 -0.035 0.000 1.111 193 M CA 0.645 55.747 55.300 -0.330 0.000 1.070 193 M CB -0.052 32.221 32.600 -0.546 0.000 1.525 193 M HN 0.656 nan 8.290 nan 0.000 0.517 194 E N 0.494 120.722 120.200 0.045 0.000 2.435 194 E HA 0.045 4.328 4.350 -0.112 0.000 0.195 194 E C 0.186 176.860 176.600 0.123 0.000 1.029 194 E CA 0.363 56.804 56.400 0.069 0.000 0.865 194 E CB 0.033 29.757 29.700 0.040 0.000 0.833 194 E HN 0.525 nan 8.360 nan 0.000 0.510 195 R N 1.006 121.620 120.500 0.190 0.000 2.500 195 R HA 0.297 4.570 4.340 -0.112 0.000 0.275 195 R C 0.309 176.717 176.300 0.181 0.000 1.051 195 R CA -0.396 55.802 56.100 0.163 0.000 1.088 195 R CB 0.934 31.324 30.300 0.150 0.000 1.063 195 R HN -0.187 nan 8.270 nan 0.000 0.511 196 K N 2.238 122.685 120.400 0.078 0.000 2.227 196 K HA 0.244 4.497 4.320 -0.112 0.000 0.280 196 K C -0.611 175.958 176.600 -0.053 0.000 1.041 196 K CA -0.363 55.939 56.287 0.025 0.000 0.905 196 K CB 0.644 33.152 32.500 0.013 0.000 1.068 196 K HN 0.321 nan 8.250 nan 0.000 0.470 197 I N 3.770 124.254 120.570 -0.143 0.000 2.377 197 I HA 0.287 4.391 4.170 -0.112 0.000 0.293 197 I C -0.218 175.810 176.117 -0.149 0.000 0.987 197 I CA -0.508 60.668 61.300 -0.206 0.000 1.185 197 I CB 1.491 39.239 38.000 -0.420 0.000 1.341 197 I HN 0.696 nan 8.210 nan 0.000 0.455 198 E N 4.627 124.752 120.200 -0.125 0.000 2.210 198 E HA 0.617 4.900 4.350 -0.112 0.000 0.266 198 E C -1.275 175.250 176.600 -0.124 0.000 0.883 198 E CA -0.681 55.654 56.400 -0.109 0.000 0.761 198 E CB 3.058 32.711 29.700 -0.078 0.000 1.156 198 E HN 0.259 nan 8.360 nan 0.000 0.412 199 V N 3.999 123.842 119.914 -0.117 0.000 2.540 199 V HA 0.449 4.502 4.120 -0.112 0.000 0.302 199 V C -0.683 175.401 176.094 -0.017 0.000 1.035 199 V CA -0.732 61.505 62.300 -0.105 0.000 0.873 199 V CB 1.332 33.104 31.823 -0.086 0.000 0.992 199 V HN 0.531 nan 8.190 nan 0.000 0.428 200 I N 4.082 124.653 120.570 0.002 0.000 2.418 200 I HA 0.862 4.965 4.170 -0.112 0.000 0.287 200 I C 0.078 176.242 176.117 0.078 0.000 1.008 200 I CA -0.080 61.260 61.300 0.067 0.000 1.104 200 I CB 1.877 39.882 38.000 0.010 0.000 1.264 200 I HN 0.774 nan 8.210 nan 0.000 0.438 201 A N 4.518 127.421 122.820 0.138 0.000 2.604 201 A HA 0.864 5.117 4.320 -0.112 0.000 0.295 201 A C -1.358 176.155 177.584 -0.118 0.000 1.067 201 A CA -0.768 51.275 52.037 0.010 0.000 0.683 201 A CB 1.553 20.563 19.000 0.016 0.000 1.281 201 A HN 0.424 nan 8.150 nan 0.000 0.407 202 E N 1.157 121.277 120.200 -0.133 0.000 2.222 202 E HA 0.501 4.784 4.350 -0.112 0.000 0.272 202 E C -0.672 175.799 176.600 -0.216 0.000 0.982 202 E CA -0.653 55.643 56.400 -0.173 0.000 0.842 202 E CB 1.027 30.671 29.700 -0.092 0.000 1.144 202 E HN 0.616 nan 8.360 nan 0.000 0.397 203 K N -0.781 119.479 120.400 -0.233 0.000 3.125 203 K HA -0.164 4.089 4.320 -0.112 0.000 0.268 203 K C -0.334 176.133 176.600 -0.221 0.000 1.078 203 K CA 0.794 56.970 56.287 -0.186 0.000 0.775 203 K CB -1.803 30.631 32.500 -0.111 0.000 1.253 203 K HN 0.553 nan 8.250 nan 0.000 0.486 204 A N 0.553 123.134 122.820 -0.399 0.000 2.387 204 A HA 0.905 5.158 4.320 -0.112 0.000 0.303 204 A C -0.700 176.723 177.584 -0.268 0.000 1.145 204 A CA -0.808 51.015 52.037 -0.357 0.000 0.801 204 A CB 1.390 20.111 19.000 -0.464 0.000 1.342 204 A HN 0.319 nan 8.150 nan 0.000 0.440 205 I N -0.023 120.538 120.570 -0.015 0.000 2.689 205 I HA 0.654 4.757 4.170 -0.112 0.000 0.299 205 I C -1.272 175.026 176.117 0.301 0.000 1.059 205 I CA -0.963 60.422 61.300 0.142 0.000 1.055 205 I CB 1.952 40.000 38.000 0.081 0.000 1.243 205 I HN 0.511 nan 8.210 nan 0.000 0.425 206 V N 7.773 127.885 119.914 0.330 0.000 2.513 206 V HA 0.655 4.708 4.120 -0.112 0.000 0.299 206 V C -1.079 175.090 176.094 0.125 0.000 1.035 206 V CA -0.226 62.199 62.300 0.208 0.000 0.889 206 V CB 1.877 33.734 31.823 0.056 0.000 0.988 206 V HN 0.509 nan 8.190 nan 0.000 0.440 207 V N 6.066 126.045 119.914 0.108 0.000 2.531 207 V HA 0.788 4.841 4.120 -0.112 0.000 0.301 207 V C 0.169 176.315 176.094 0.086 0.000 1.034 207 V CA -0.416 61.942 62.300 0.095 0.000 0.865 207 V CB 1.551 33.444 31.823 0.117 0.000 0.995 207 V HN 1.094 nan 8.190 nan 0.000 0.424 208 A N 2.533 125.393 122.820 0.067 0.000 2.249 208 A HA 0.675 4.928 4.320 -0.112 0.000 0.314 208 A C 0.333 177.953 177.584 0.060 0.000 1.290 208 A CA -0.295 51.779 52.037 0.063 0.000 0.893 208 A CB 0.074 19.103 19.000 0.048 0.000 1.165 208 A HN 0.952 nan 8.150 nan 0.000 0.530 209 D N 1.777 122.220 120.400 0.072 0.000 2.882 209 D HA -0.216 4.357 4.640 -0.112 0.000 0.229 209 D C 1.168 177.491 176.300 0.038 0.000 1.167 209 D CA 2.695 56.729 54.000 0.057 0.000 0.759 209 D CB -1.324 39.501 40.800 0.043 0.000 1.088 209 D HN 1.887 nan 8.370 nan 0.000 0.425 210 G N -1.023 107.808 108.800 0.051 0.000 2.166 210 G HA2 -0.405 3.488 3.960 -0.112 0.000 0.260 210 G HA3 -0.405 3.488 3.960 -0.112 0.000 0.260 210 G C 0.972 175.879 174.900 0.011 0.000 0.986 210 G CA 1.061 46.172 45.100 0.020 0.000 0.683 210 G HN 0.420 nan 8.290 nan 0.000 0.527 211 Q N -0.769 119.043 119.800 0.020 0.000 2.548 211 Q HA 0.227 4.500 4.340 -0.112 0.000 0.230 211 Q C 1.047 177.057 176.000 0.017 0.000 0.899 211 Q CA 0.944 56.754 55.803 0.011 0.000 0.936 211 Q CB 0.448 29.191 28.738 0.008 0.000 1.114 211 Q HN 0.567 nan 8.270 nan 0.000 0.606 212 K N 1.209 121.625 120.400 0.025 0.000 2.316 212 K HA 0.603 4.856 4.320 -0.112 0.000 0.251 212 K C -0.554 176.069 176.600 0.039 0.000 0.934 212 K CA -0.323 55.980 56.287 0.026 0.000 0.802 212 K CB 2.358 34.870 32.500 0.020 0.000 1.171 212 K HN 0.114 nan 8.250 nan 0.000 0.426 213 S N -0.188 115.537 115.700 0.041 0.000 2.579 213 S HA 0.710 5.113 4.470 -0.112 0.000 0.272 213 S C -1.277 173.359 174.600 0.060 0.000 1.141 213 S CA -0.801 57.434 58.200 0.057 0.000 0.843 213 S CB 2.073 65.309 63.200 0.060 0.000 1.122 213 S HN 0.355 nan 8.310 nan 0.000 0.468 214 V N 0.913 120.879 119.914 0.086 0.000 3.000 214 V HA 0.417 4.470 4.120 -0.112 0.000 0.300 214 V C -1.798 174.383 176.094 0.145 0.000 1.251 214 V CA -0.684 61.672 62.300 0.093 0.000 0.972 214 V CB 2.164 34.036 31.823 0.081 0.000 1.065 214 V HN 1.087 nan 8.190 nan 0.000 0.431 215 D N 4.498 124.963 120.400 0.109 0.000 2.399 215 D HA 0.473 5.046 4.640 -0.112 0.000 0.241 215 D C -0.460 175.958 176.300 0.195 0.000 1.133 215 D CA 0.858 54.916 54.000 0.096 0.000 0.890 215 D CB 0.845 41.662 40.800 0.029 0.000 1.201 215 D HN 0.530 nan 8.370 nan 0.000 0.432 216 F N -1.139 118.815 119.950 0.006 0.000 2.662 216 F HA 0.563 5.022 4.527 -0.114 0.000 0.312 216 F C -1.453 174.347 175.800 0.000 0.000 1.113 216 F CA -0.988 57.014 58.000 0.003 0.000 0.951 216 F CB 1.730 40.732 39.000 0.004 0.000 1.344 216 F HN 0.010 nan 8.300 nan 0.000 0.462 217 D N 0.646 121.055 120.400 0.016 0.000 2.879 217 D HA 0.549 5.122 4.640 -0.112 0.000 0.236 217 D C 0.212 176.600 176.300 0.147 0.000 1.171 217 D CA 0.381 54.330 54.000 -0.085 0.000 0.868 217 D CB 1.995 42.756 40.800 -0.066 0.000 1.598 217 D HN 1.140 nan 8.370 nan 0.000 0.497 218 G N 2.539 111.415 108.800 0.128 0.000 3.050 218 G HA2 -0.175 3.718 3.960 -0.112 0.000 0.234 218 G HA3 -0.175 3.718 3.960 -0.112 0.000 0.234 218 G C -0.570 174.461 174.900 0.218 0.000 1.521 218 G CA -0.533 44.652 45.100 0.141 0.000 1.090 218 G HN 0.505 nan 8.290 nan 0.000 0.556 219 E N 0.581 120.883 120.200 0.169 0.000 2.256 219 E HA 0.630 4.913 4.350 -0.112 0.000 0.267 219 E C -0.484 176.086 176.600 -0.049 0.000 0.892 219 E CA -0.460 55.982 56.400 0.071 0.000 0.775 219 E CB 2.278 31.988 29.700 0.017 0.000 1.207 219 E HN 0.808 nan 8.360 nan 0.000 0.420 220 I N -1.675 118.785 120.570 -0.183 0.000 2.689 220 I HA 0.550 4.653 4.170 -0.112 0.000 0.299 220 I C -0.485 175.529 176.117 -0.172 0.000 1.059 220 I CA -0.672 60.461 61.300 -0.278 0.000 1.055 220 I CB 2.333 39.991 38.000 -0.569 0.000 1.243 220 I HN 0.128 nan 8.210 nan 0.000 0.425 221 T N 6.061 120.537 114.554 -0.130 0.000 2.823 221 T HA 0.681 4.964 4.350 -0.112 0.000 0.279 221 T C -0.330 174.319 174.700 -0.085 0.000 0.998 221 T CA -0.282 61.763 62.100 -0.093 0.000 0.994 221 T CB 1.338 70.172 68.868 -0.055 0.000 0.960 221 T HN 0.416 nan 8.240 nan 0.000 0.448 222 I N 3.463 123.980 120.570 -0.088 0.000 2.436 222 I HA 0.476 4.579 4.170 -0.112 0.000 0.289 222 I C -0.094 176.023 176.117 -0.001 0.000 1.010 222 I CA -0.659 60.606 61.300 -0.058 0.000 1.098 222 I CB 1.641 39.569 38.000 -0.119 0.000 1.266 222 I HN 0.699 nan 8.210 nan 0.000 0.434 223 E N 5.245 125.511 120.200 0.111 0.000 2.413 223 E HA 0.355 4.638 4.350 -0.112 0.000 0.277 223 E C -1.326 175.413 176.600 0.231 0.000 0.958 223 E CA -1.243 55.281 56.400 0.207 0.000 0.779 223 E CB 1.992 31.761 29.700 0.116 0.000 1.278 223 E HN 0.361 nan 8.360 nan 0.000 0.456 224 K N 1.395 121.931 120.400 0.227 0.000 2.484 224 K HA 0.057 4.310 4.320 -0.112 0.000 0.280 224 K C -0.011 176.635 176.600 0.077 0.000 1.013 224 K CA 0.172 56.526 56.287 0.111 0.000 1.029 224 K CB 0.564 33.082 32.500 0.030 0.000 0.902 224 K HN 0.612 nan 8.250 nan 0.000 0.481 225 S N 2.759 118.503 115.700 0.074 0.000 2.707 225 S HA 0.190 4.593 4.470 -0.112 0.000 0.276 225 S C 0.386 174.975 174.600 -0.018 0.000 1.179 225 S CA -0.572 57.668 58.200 0.067 0.000 0.992 225 S CB 1.385 64.672 63.200 0.146 0.000 1.030 225 S HN 0.677 nan 8.310 nan 0.000 0.554 226 E N -0.413 119.708 120.200 -0.131 0.000 2.479 226 E HA 0.335 4.618 4.350 -0.112 0.000 0.193 226 E C -1.114 175.130 176.600 -0.595 0.000 1.049 226 E CA 0.121 56.284 56.400 -0.396 0.000 0.870 226 E CB -0.163 29.196 29.700 -0.569 0.000 0.944 226 E HN 0.599 nan 8.360 nan 0.000 0.492 227 F N 1.638 121.592 119.950 0.006 0.000 2.564 227 F HA 0.316 4.776 4.527 -0.112 0.000 0.361 227 F C -2.105 173.695 175.800 -0.000 0.000 1.161 227 F CA -2.524 55.475 58.000 -0.001 0.000 1.198 227 F CB 1.331 40.330 39.000 -0.001 0.000 1.424 227 F HN -0.157 nan 8.300 nan 0.000 0.517 228 P HA 0.198 nan 4.420 nan 0.000 0.274 228 P C -0.460 176.878 177.300 0.063 0.000 1.237 228 P CA -0.309 62.841 63.100 0.083 0.000 0.793 228 P CB 1.138 32.857 31.700 0.030 0.000 0.977 229 A N 1.825 124.688 122.820 0.072 0.000 2.440 229 A HA 0.392 4.645 4.320 -0.112 0.000 0.251 229 A C -0.084 177.419 177.584 -0.136 0.000 1.089 229 A CA -0.197 51.809 52.037 -0.053 0.000 0.779 229 A CB -0.259 18.783 19.000 0.070 0.000 1.022 229 A HN 0.352 nan 8.150 nan 0.000 0.492 230 V N 3.209 122.897 119.914 -0.377 0.000 2.409 230 V HA 0.541 4.594 4.120 -0.112 0.000 0.291 230 V C -0.750 175.000 176.094 -0.572 0.000 1.020 230 V CA -0.147 61.965 62.300 -0.314 0.000 0.848 230 V CB 0.679 32.380 31.823 -0.203 0.000 0.990 230 V HN 0.734 nan 8.190 nan 0.000 0.430 231 F N 2.685 122.657 119.950 0.036 0.000 2.561 231 F HA 0.642 5.103 4.527 -0.111 0.000 0.321 231 F C 0.121 175.915 175.800 -0.009 0.000 1.065 231 F CA -0.865 57.193 58.000 0.095 0.000 0.934 231 F CB 1.539 40.730 39.000 0.318 0.000 1.215 231 F HN 0.295 nan 8.300 nan 0.000 0.471 232 F N 1.349 121.475 119.950 0.294 0.000 2.545 232 F HA 0.108 4.568 4.527 -0.112 0.000 0.348 232 F C 0.820 176.856 175.800 0.393 0.000 1.163 232 F CA -0.189 57.914 58.000 0.172 0.000 1.331 232 F CB 0.458 39.469 39.000 0.018 0.000 1.138 232 F HN 0.302 nan 8.300 nan 0.000 0.602 233 K N 2.283 122.942 120.400 0.432 0.000 2.451 233 K HA -0.031 4.222 4.320 -0.112 0.000 0.280 233 K C -0.474 176.329 176.600 0.337 0.000 1.020 233 K CA -0.215 56.268 56.287 0.326 0.000 1.008 233 K CB 0.219 32.845 32.500 0.211 0.000 0.917 233 K HN 0.520 nan 8.250 nan 0.000 0.478 234 N N 4.086 122.933 118.700 0.245 0.000 2.621 234 N HA 0.016 4.689 4.740 -0.112 0.000 0.237 234 N C 0.127 175.724 175.510 0.144 0.000 0.997 234 N CA -0.163 52.963 53.050 0.127 0.000 0.918 234 N CB 1.224 39.648 38.487 -0.106 0.000 1.122 234 N HN 0.639 nan 8.380 nan 0.000 0.510 235 E N 2.008 122.287 120.200 0.131 0.000 2.401 235 E HA -0.082 4.201 4.350 -0.112 0.000 0.199 235 E C -0.019 176.654 176.600 0.121 0.000 1.023 235 E CA 0.929 57.398 56.400 0.115 0.000 0.859 235 E CB 0.394 30.147 29.700 0.088 0.000 0.780 235 E HN 0.573 nan 8.360 nan 0.000 0.523 236 K N -0.238 120.225 120.400 0.104 0.000 2.399 236 K HA 0.137 4.390 4.320 -0.112 0.000 0.204 236 K C 1.637 178.295 176.600 0.096 0.000 1.023 236 K CA -0.265 56.081 56.287 0.099 0.000 1.127 236 K CB 0.548 33.081 32.500 0.055 0.000 0.856 236 K HN -0.088 nan 8.250 nan 0.000 0.514 237 R N 0.544 121.119 120.500 0.126 0.000 2.081 237 R HA -0.126 4.147 4.340 -0.112 0.000 0.235 237 R C 1.792 178.146 176.300 0.090 0.000 1.131 237 R CA 1.382 57.516 56.100 0.057 0.000 0.960 237 R CB -0.125 30.228 30.300 0.089 0.000 0.856 237 R HN 0.203 nan 8.270 nan 0.000 0.436 238 F N 1.485 121.513 119.950 0.130 0.000 2.084 238 F HA -0.127 4.334 4.527 -0.110 0.000 0.296 238 F C 2.634 178.523 175.800 0.149 0.000 1.111 238 F CA 1.536 59.618 58.000 0.136 0.000 1.224 238 F CB -0.342 38.815 39.000 0.262 0.000 0.991 238 F HN -0.119 nan 8.300 nan 0.000 0.471 239 R N 0.637 121.292 120.500 0.259 0.000 2.096 239 R HA -0.216 4.057 4.340 -0.112 0.000 0.240 239 R C 1.750 178.097 176.300 0.077 0.000 1.139 239 R CA 2.074 58.283 56.100 0.183 0.000 0.952 239 R CB -0.770 29.636 30.300 0.176 0.000 0.854 239 R HN 0.307 nan 8.270 nan 0.000 0.436 240 N N 1.142 119.842 118.700 -0.000 0.000 2.396 240 N HA -0.143 4.530 4.740 -0.112 0.000 0.180 240 N C 1.653 177.071 175.510 -0.154 0.000 1.028 240 N CA 0.581 53.596 53.050 -0.059 0.000 0.893 240 N CB -0.354 38.085 38.487 -0.079 0.000 0.967 240 N HN 0.178 nan 8.380 nan 0.000 0.440 241 L N 0.285 121.323 121.223 -0.309 0.000 2.013 241 L HA -0.152 4.121 4.340 -0.112 0.000 0.212 241 L C 1.641 178.217 176.870 -0.491 0.000 1.073 241 L CA 1.705 56.232 54.840 -0.521 0.000 0.753 241 L CB -0.735 40.805 42.059 -0.865 0.000 0.890 241 L HN 0.000 nan 8.230 nan 0.000 0.432 242 F N -0.463 119.364 119.950 -0.204 0.000 2.146 242 F HA 0.006 4.463 4.527 -0.116 0.000 0.298 242 F C 2.465 178.206 175.800 -0.097 0.000 1.096 242 F CA 1.179 59.091 58.000 -0.146 0.000 1.275 242 F CB -1.422 37.483 39.000 -0.159 0.000 1.008 242 F HN 0.173 nan 8.300 nan 0.000 0.480 243 G N 0.089 108.930 108.800 0.068 0.000 2.402 243 G HA2 -0.199 3.694 3.960 -0.112 0.000 0.216 243 G HA3 -0.199 3.694 3.960 -0.112 0.000 0.216 243 G C 1.688 176.566 174.900 -0.035 0.000 1.162 243 G CA 0.574 45.684 45.100 0.017 0.000 0.777 243 G HN 0.241 nan 8.290 nan 0.000 0.539 244 K N -0.094 120.253 120.400 -0.088 0.000 2.057 244 K HA -0.000 4.253 4.320 -0.112 0.000 0.207 244 K C 2.567 179.081 176.600 -0.145 0.000 1.049 244 K CA 0.928 57.139 56.287 -0.127 0.000 0.931 244 K CB -0.320 32.075 32.500 -0.175 0.000 0.714 244 K HN 0.183 nan 8.250 nan 0.000 0.440 245 V N 1.502 121.324 119.914 -0.153 0.000 2.343 245 V HA -0.251 3.802 4.120 -0.112 0.000 0.247 245 V C 2.184 178.259 176.094 -0.032 0.000 1.051 245 V CA 1.664 63.877 62.300 -0.144 0.000 1.036 245 V CB -0.416 31.362 31.823 -0.075 0.000 0.654 245 V HN 0.290 nan 8.190 nan 0.000 0.451 246 R N 0.412 120.918 120.500 0.011 0.000 2.189 246 R HA -0.097 4.176 4.340 -0.112 0.000 0.223 246 R C 2.256 178.565 176.300 0.014 0.000 1.092 246 R CA 1.495 57.620 56.100 0.041 0.000 0.989 246 R CB -0.319 30.006 30.300 0.041 0.000 0.876 246 R HN 0.685 nan 8.270 nan 0.000 0.457 247 S N -0.064 115.621 115.700 -0.025 0.000 2.593 247 S HA 0.119 4.522 4.470 -0.112 0.000 0.217 247 S C 0.808 175.376 174.600 -0.053 0.000 0.966 247 S CA -0.311 57.868 58.200 -0.034 0.000 0.914 247 S CB -0.104 63.069 63.200 -0.046 0.000 0.776 247 S HN 0.082 nan 8.310 nan 0.000 0.523 248 I N 2.620 123.143 120.570 -0.079 0.000 2.668 248 I HA 0.421 4.524 4.170 -0.112 0.000 0.285 248 I C 1.040 177.137 176.117 -0.033 0.000 1.168 248 I CA 0.545 61.772 61.300 -0.121 0.000 1.424 248 I CB 0.273 38.097 38.000 -0.293 0.000 1.377 248 I HN 0.460 nan 8.210 nan 0.000 0.560 249 G N 0.000 108.775 108.800 -0.041 0.000 5.446 249 G HA2 0.000 3.893 3.960 -0.112 0.000 0.244 249 G HA3 0.000 3.893 3.960 -0.112 0.000 0.244 249 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 249 G HN 0.000 nan 8.290 nan 0.000 0.925