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 1pma_1_D DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.587 174.700 -0.189 0.000 1.109 13 T CA 0.000 62.028 62.100 -0.120 0.000 1.349 13 T CB 0.000 68.786 68.868 -0.137 0.000 0.612 14 V N -0.231 119.567 119.914 -0.192 0.000 3.182 14 V HA 0.560 nan 4.120 nan 0.000 0.308 14 V C -1.441 174.502 176.094 -0.251 0.000 1.240 14 V CA -2.452 59.708 62.300 -0.232 0.000 1.063 14 V CB 2.570 34.355 31.823 -0.064 0.000 1.076 14 V HN -0.050 8.056 8.190 -0.140 0.000 0.446 15 F N -0.179 119.748 119.950 -0.040 0.000 2.412 15 F HA 0.375 nan 4.527 nan 0.000 0.348 15 F C 0.192 175.972 175.800 -0.033 0.000 1.102 15 F CA -0.316 57.646 58.000 -0.063 0.000 1.196 15 F CB 1.023 39.986 39.000 -0.061 0.000 1.144 15 F HN 0.013 8.347 8.300 0.058 0.000 0.541 16 S N 3.364 119.145 115.700 0.134 0.000 2.632 16 S HA 0.327 nan 4.470 nan 0.000 0.267 16 S C -0.683 173.980 174.600 0.106 0.000 1.276 16 S CA -1.596 56.685 58.200 0.134 0.000 0.998 16 S CB -0.289 62.941 63.200 0.050 0.000 0.953 16 S HN 0.533 8.832 8.310 0.059 0.047 0.547 17 P HA -0.101 nan 4.420 nan 0.000 0.226 17 P C -1.387 175.929 177.300 0.027 0.000 1.146 17 P CA 2.125 65.260 63.100 0.060 0.000 0.773 17 P CB -0.278 31.461 31.700 0.066 0.000 0.772 18 D N -5.404 115.012 120.400 0.026 0.000 2.368 18 D HA -0.068 nan 4.640 nan 0.000 0.218 18 D C 0.638 176.909 176.300 -0.047 0.000 1.112 18 D CA -0.642 53.353 54.000 -0.007 0.000 0.834 18 D CB -1.139 39.668 40.800 0.011 0.000 0.953 18 D HN -0.486 7.843 8.370 0.045 0.068 0.505 19 G N 1.472 110.246 108.800 -0.043 0.000 2.289 19 G HA2 -0.526 nan 3.960 nan 0.000 0.280 19 G HA3 -0.526 nan 3.960 nan 0.000 0.280 19 G C -1.442 173.469 174.900 0.019 0.000 1.089 19 G CA 0.517 45.581 45.100 -0.059 0.000 0.939 19 G HN 0.274 8.363 8.290 -0.011 0.195 0.499 20 R N -1.950 118.528 120.500 -0.038 0.000 2.744 20 R HA 0.370 nan 4.340 nan 0.000 0.279 20 R C -1.583 174.536 176.300 -0.303 0.000 0.977 20 R CA -1.859 54.110 56.100 -0.218 0.000 0.906 20 R CB 3.500 33.490 30.300 -0.516 0.000 1.197 20 R HN 0.005 8.306 8.270 -0.062 -0.068 0.463 21 L N 3.378 124.432 121.223 -0.281 0.000 2.288 21 L HA 0.249 nan 4.340 nan 0.000 0.283 21 L C 0.423 177.094 176.870 -0.333 0.000 1.072 21 L CA -2.267 52.392 54.840 -0.302 0.000 0.862 21 L CB -1.940 39.965 42.059 -0.257 0.000 1.245 21 L HN 0.772 8.876 8.230 -0.210 0.000 0.432 22 F N 5.407 125.205 119.950 -0.254 0.000 2.126 22 F HA -0.469 nan 4.527 nan 0.000 0.299 22 F C 1.693 177.052 175.800 -0.735 0.000 1.096 22 F CA 4.470 62.173 58.000 -0.494 0.000 1.255 22 F CB -0.177 38.525 39.000 -0.497 0.000 0.997 22 F HN -0.114 8.044 8.300 -0.237 0.000 0.479 23 Q N -1.230 118.405 119.800 -0.275 0.000 2.077 23 Q HA -0.376 nan 4.340 nan 0.000 0.206 23 Q C 2.547 178.491 176.000 -0.094 0.000 0.989 23 Q CA 3.422 59.120 55.803 -0.175 0.000 0.853 23 Q CB -0.930 27.773 28.738 -0.058 0.000 0.907 23 Q HN 0.138 8.311 8.270 -0.162 0.000 0.418 24 V N 0.345 120.204 119.914 -0.092 0.000 2.490 24 V HA -0.334 nan 4.120 nan 0.000 0.250 24 V C 2.227 178.315 176.094 -0.010 0.000 1.061 24 V CA 3.231 65.511 62.300 -0.033 0.000 1.064 24 V CB -0.542 31.254 31.823 -0.045 0.000 0.670 24 V HN -0.205 7.907 8.190 -0.130 0.000 0.461 25 E N 0.438 120.601 120.200 -0.062 0.000 2.031 25 E HA -0.333 nan 4.350 nan 0.000 0.193 25 E C 2.567 179.271 176.600 0.173 0.000 0.994 25 E CA 3.133 59.548 56.400 0.024 0.000 0.800 25 E CB -0.607 29.103 29.700 0.017 0.000 0.752 25 E HN -0.506 7.652 8.360 -0.148 0.113 0.447 26 Y N -0.972 119.391 120.300 0.104 0.000 2.165 26 Y HA -0.378 nan 4.550 nan 0.000 0.286 26 Y C 2.187 178.117 175.900 0.049 0.000 1.155 26 Y CA 0.636 58.779 58.100 0.072 0.000 1.164 26 Y CB -1.447 37.051 38.460 0.063 0.000 0.978 26 Y HN 0.241 8.413 8.280 -0.179 0.000 0.513 27 A N -1.531 121.407 122.820 0.196 0.000 1.884 27 A HA -0.465 nan 4.320 nan 0.000 0.219 27 A C 2.208 179.851 177.584 0.099 0.000 1.197 27 A CA 3.088 55.196 52.037 0.119 0.000 0.637 27 A CB -0.919 18.131 19.000 0.084 0.000 0.827 27 A HN 0.434 8.684 8.150 0.171 0.003 0.450 28 R N -3.403 117.154 120.500 0.095 0.000 2.139 28 R HA -0.419 nan 4.340 nan 0.000 0.243 28 R C 2.634 178.980 176.300 0.076 0.000 1.145 28 R CA 3.340 59.486 56.100 0.076 0.000 0.976 28 R CB -0.468 29.876 30.300 0.073 0.000 0.866 28 R HN -0.255 8.003 8.270 0.097 0.070 0.449 29 E N -1.235 119.026 120.200 0.102 0.000 2.058 29 E HA -0.285 nan 4.350 nan 0.000 0.194 29 E C 1.888 178.517 176.600 0.049 0.000 0.997 29 E CA 2.633 59.080 56.400 0.078 0.000 0.801 29 E CB -0.747 29.006 29.700 0.088 0.000 0.746 29 E HN -0.278 8.045 8.360 0.142 0.122 0.450 30 A N -1.406 121.446 122.820 0.053 0.000 1.917 30 A HA -0.183 nan 4.320 nan 0.000 0.219 30 A C 2.472 180.071 177.584 0.024 0.000 1.182 30 A CA 2.876 54.934 52.037 0.034 0.000 0.633 30 A CB -0.690 18.333 19.000 0.039 0.000 0.819 30 A HN -0.321 7.795 8.150 0.075 0.078 0.448 31 V N -4.948 114.983 119.914 0.028 0.000 2.809 31 V HA -0.196 nan 4.120 nan 0.000 0.256 31 V C 1.328 177.427 176.094 0.009 0.000 1.080 31 V CA 2.836 65.145 62.300 0.015 0.000 1.102 31 V CB -0.617 31.215 31.823 0.016 0.000 0.705 31 V HN -0.521 7.585 8.190 0.041 0.108 0.475 32 K N 0.198 120.608 120.400 0.016 0.000 2.148 32 K HA -0.292 nan 4.320 nan 0.000 0.204 32 K C 1.996 178.599 176.600 0.005 0.000 1.050 32 K CA 3.215 59.509 56.287 0.012 0.000 0.942 32 K CB -0.253 32.260 32.500 0.021 0.000 0.724 32 K HN -0.430 7.697 8.250 0.026 0.138 0.446 33 K N -3.178 117.225 120.400 0.006 0.000 2.487 33 K HA -0.121 nan 4.320 nan 0.000 0.192 33 K C 0.348 176.945 176.600 -0.005 0.000 1.027 33 K CA -0.111 56.176 56.287 0.000 0.000 1.054 33 K CB -0.417 32.084 32.500 0.001 0.000 0.824 33 K HN -0.732 7.505 8.250 0.011 0.019 0.510 34 G N -0.337 108.459 108.800 -0.007 0.000 2.522 34 G HA2 0.134 nan 3.960 nan 0.000 0.304 34 G HA3 0.134 nan 3.960 nan 0.000 0.304 34 G C -1.810 173.079 174.900 -0.019 0.000 1.210 34 G CA -2.169 42.923 45.100 -0.014 0.000 0.960 34 G HN -0.784 7.309 8.290 -0.005 0.193 0.497 35 S N -2.180 113.505 115.700 -0.024 0.000 2.580 35 S HA -0.124 nan 4.470 nan 0.000 0.266 35 S C -0.428 174.150 174.600 -0.036 0.000 1.354 35 S CA 0.506 58.689 58.200 -0.029 0.000 1.008 35 S CB 0.849 64.030 63.200 -0.032 0.000 0.898 35 S HN 0.106 8.401 8.310 -0.025 0.000 0.555 36 T N 2.221 116.752 114.554 -0.038 0.000 2.837 36 T HA 0.372 nan 4.350 nan 0.000 0.285 36 T C -1.958 172.706 174.700 -0.060 0.000 0.984 36 T CA -0.828 61.244 62.100 -0.046 0.000 1.049 36 T CB 0.953 69.797 68.868 -0.039 0.000 0.947 36 T HN 0.150 8.369 8.240 -0.035 0.000 0.472 37 A N 6.146 128.923 122.820 -0.072 0.000 2.606 37 A HA 1.208 nan 4.320 nan 0.000 0.293 37 A C -3.068 174.458 177.584 -0.097 0.000 1.082 37 A CA -1.003 50.983 52.037 -0.084 0.000 0.685 37 A CB 3.389 22.337 19.000 -0.087 0.000 1.284 37 A HN 0.894 9.001 8.150 -0.072 0.000 0.408 38 L N -5.975 115.187 121.223 -0.101 0.000 2.510 38 L HA 1.020 nan 4.340 nan 0.000 0.252 38 L C -1.809 175.005 176.870 -0.093 0.000 1.091 38 L CA -1.808 52.965 54.840 -0.111 0.000 0.888 38 L CB 3.187 45.178 42.059 -0.113 0.000 1.507 38 L HN 1.006 9.177 8.230 -0.098 0.000 0.407 39 G N -4.484 104.261 108.800 -0.090 0.000 2.703 39 G HA2 0.821 nan 3.960 nan 0.000 0.294 39 G HA3 0.821 nan 3.960 nan 0.000 0.294 39 G C -3.294 171.581 174.900 -0.042 0.000 1.451 39 G CA 0.400 45.474 45.100 -0.044 0.000 0.869 39 G HN 0.406 8.624 8.290 -0.119 0.000 0.516 40 M N -3.690 115.925 119.600 0.024 0.000 2.414 40 M HA 0.605 nan 4.480 nan 0.000 0.287 40 M C -2.002 174.370 176.300 0.120 0.000 1.181 40 M CA -0.326 54.997 55.300 0.038 0.000 0.933 40 M CB 4.191 36.846 32.600 0.091 0.000 1.732 40 M HN 0.361 8.690 8.290 0.065 0.000 0.486 41 K N 0.770 121.218 120.400 0.079 0.000 2.258 41 K HA 0.536 nan 4.320 nan 0.000 0.264 41 K C -0.341 176.376 176.600 0.194 0.000 1.007 41 K CA 1.236 57.533 56.287 0.017 0.000 0.941 41 K CB 0.896 33.401 32.500 0.009 0.000 0.966 41 K HN 0.098 8.372 8.250 0.040 0.000 0.480 42 F N -2.599 117.411 119.950 0.100 0.000 3.084 42 F HA 0.677 nan 4.527 nan 0.000 0.336 42 F C 0.226 176.057 175.800 0.052 0.000 1.230 42 F CA -2.368 55.683 58.000 0.084 0.000 0.993 42 F CB 0.626 39.665 39.000 0.064 0.000 1.496 42 F HN 0.629 8.533 8.300 -0.489 0.102 0.522 43 A N 2.950 126.090 122.820 0.533 0.000 1.997 43 A HA -0.442 nan 4.320 nan 0.000 0.237 43 A C -0.270 177.405 177.584 0.152 0.000 1.807 43 A CA 2.945 55.167 52.037 0.308 0.000 0.863 43 A CB -0.465 18.727 19.000 0.320 0.000 0.821 43 A HN 0.322 8.827 8.150 0.593 0.000 0.500 44 N N -0.414 118.372 118.700 0.143 0.000 2.571 44 N HA 0.179 nan 4.740 nan 0.000 0.298 44 N C -1.610 173.792 175.510 -0.180 0.000 1.671 44 N CA -1.192 51.851 53.050 -0.010 0.000 0.900 44 N CB 0.801 39.319 38.487 0.052 0.000 1.365 44 N HN 0.015 8.613 8.380 0.363 0.000 0.493 45 G N -1.998 106.435 108.800 -0.612 0.000 2.500 45 G HA2 0.587 nan 3.960 nan 0.000 0.299 45 G HA3 0.587 nan 3.960 nan 0.000 0.299 45 G C -3.774 170.349 174.900 -1.294 0.000 1.242 45 G CA 0.611 45.212 45.100 -0.832 0.000 0.859 45 G HN -0.804 7.049 8.290 -0.728 0.000 0.481 46 V N -1.383 117.920 119.914 -1.018 0.000 3.178 46 V HA 1.024 nan 4.120 nan 0.000 0.302 46 V C -2.597 173.492 176.094 -0.008 0.000 1.262 46 V CA -2.010 59.989 62.300 -0.503 0.000 1.030 46 V CB 3.963 35.675 31.823 -0.184 0.000 1.074 46 V HN 0.007 7.772 8.190 -0.707 0.000 0.438 47 L N 0.144 121.510 121.223 0.239 0.000 2.376 47 L HA 1.170 nan 4.340 nan 0.000 0.258 47 L C -2.663 174.277 176.870 0.116 0.000 1.013 47 L CA -1.531 53.461 54.840 0.253 0.000 0.822 47 L CB 3.881 46.102 42.059 0.269 0.000 1.388 47 L HN 0.201 8.561 8.230 0.215 0.000 0.413 48 L N 0.037 121.300 121.223 0.067 0.000 2.354 48 L HA 1.009 nan 4.340 nan 0.000 0.269 48 L C -2.165 174.653 176.870 -0.088 0.000 1.005 48 L CA -1.044 53.794 54.840 -0.003 0.000 0.819 48 L CB 4.493 46.559 42.059 0.012 0.000 1.311 48 L HN 0.630 8.909 8.230 0.083 0.000 0.423 49 I N 3.280 123.788 120.570 -0.102 0.000 2.680 49 I HA 0.657 nan 4.170 nan 0.000 0.291 49 I C -3.244 172.809 176.117 -0.107 0.000 1.244 49 I CA -1.121 60.100 61.300 -0.133 0.000 1.042 49 I CB 4.206 42.106 38.000 -0.167 0.000 1.277 49 I HN 0.701 8.860 8.210 -0.086 0.000 0.423 50 S N 6.956 122.597 115.700 -0.099 0.000 2.548 50 S HA 0.617 nan 4.470 nan 0.000 0.286 50 S C -2.250 172.309 174.600 -0.069 0.000 1.098 50 S CA -1.866 56.285 58.200 -0.082 0.000 0.930 50 S CB 2.610 65.763 63.200 -0.078 0.000 1.070 50 S HN 0.982 9.121 8.310 -0.104 0.108 0.480 51 D N 4.561 124.925 120.400 -0.059 0.000 2.336 51 D HA 0.127 nan 4.640 nan 0.000 0.249 51 D C -1.322 174.955 176.300 -0.038 0.000 1.213 51 D CA -0.953 53.019 54.000 -0.046 0.000 0.870 51 D CB 0.895 41.671 40.800 -0.040 0.000 1.076 51 D HN 0.314 8.648 8.370 -0.060 0.000 0.483 52 K N 7.121 127.501 120.400 -0.032 0.000 2.206 52 K HA 0.067 nan 4.320 nan 0.000 0.268 52 K C -1.437 175.152 176.600 -0.018 0.000 1.111 52 K CA -0.806 55.466 56.287 -0.026 0.000 0.955 52 K CB 0.151 32.637 32.500 -0.023 0.000 1.406 52 K HN -0.383 7.847 8.250 -0.032 0.000 0.427 53 K N 5.142 125.531 120.400 -0.018 0.000 2.267 53 K HA 0.106 nan 4.320 nan 0.000 0.282 53 K C -0.996 175.598 176.600 -0.010 0.000 1.078 53 K CA -0.603 55.676 56.287 -0.013 0.000 0.903 53 K CB 0.902 33.395 32.500 -0.013 0.000 1.111 53 K HN -0.294 7.944 8.250 -0.021 0.000 0.475 54 V N 4.160 124.070 119.914 -0.007 0.000 2.713 54 V HA 0.196 nan 4.120 nan 0.000 0.307 54 V C -1.036 175.055 176.094 -0.004 0.000 1.052 54 V CA -0.858 61.438 62.300 -0.006 0.000 0.967 54 V CB 1.176 32.996 31.823 -0.004 0.000 1.019 54 V HN 0.277 8.463 8.190 -0.006 0.000 0.459 55 R N 4.209 124.706 120.500 -0.004 0.000 1.747 55 R HA 0.190 nan 4.340 nan 0.000 0.136 55 R C -0.202 176.097 176.300 -0.002 0.000 2.116 55 R CA 0.325 56.423 56.100 -0.003 0.000 1.739 55 R CB 0.568 30.866 30.300 -0.004 0.000 1.333 55 R HN 0.165 8.433 8.270 -0.005 0.000 0.480 56 S N -1.091 114.607 115.700 -0.002 0.000 2.584 56 S HA 0.127 nan 4.470 nan 0.000 0.270 56 S C 1.736 176.336 174.600 -0.001 0.000 1.346 56 S CA -0.309 57.890 58.200 -0.002 0.000 1.018 56 S CB 0.652 63.851 63.200 -0.002 0.000 0.899 56 S HN -0.064 8.245 8.310 -0.003 0.000 0.542 57 R N 2.470 122.970 120.500 -0.000 0.000 2.193 57 R HA -0.092 nan 4.340 nan 0.000 0.213 57 R C 0.631 176.931 176.300 -0.000 0.000 1.055 57 R CA 1.704 57.804 56.100 0.000 0.000 0.995 57 R CB -0.193 30.108 30.300 0.001 0.000 0.893 57 R HN 0.556 8.826 8.270 -0.000 0.000 0.459 58 L N -2.275 118.948 121.223 -0.001 0.000 2.622 58 L HA -0.102 nan 4.340 nan 0.000 0.233 58 L C 0.094 176.963 176.870 -0.001 0.000 1.156 58 L CA 0.243 55.082 54.840 -0.001 0.000 0.866 58 L CB -0.461 41.598 42.059 -0.001 0.000 0.980 58 L HN -0.340 7.846 8.230 -0.001 0.044 0.448 59 I N -1.017 119.552 120.570 -0.001 0.000 2.532 59 I HA -0.042 nan 4.170 nan 0.000 0.292 59 I C 1.088 177.204 176.117 -0.001 0.000 1.014 59 I CA -1.168 60.131 61.300 -0.002 0.000 1.340 59 I CB 0.265 38.264 38.000 -0.003 0.000 1.422 59 I HN -0.948 7.192 8.210 -0.001 0.070 0.528 60 E N 7.772 127.971 120.200 -0.002 0.000 2.773 60 E HA -0.022 nan 4.350 nan 0.000 0.302 60 E C -0.209 176.390 176.600 -0.001 0.000 1.574 60 E CA -0.882 55.517 56.400 -0.001 0.000 1.775 60 E CB -1.956 27.743 29.700 -0.001 0.000 1.413 60 E HN 0.478 8.837 8.360 -0.002 0.000 0.471 61 Q N 0.717 120.517 119.800 -0.001 0.000 2.469 61 Q HA -0.654 nan 4.340 nan 0.000 0.454 61 Q C 0.738 176.737 176.000 -0.002 0.000 0.582 61 Q CA 2.275 58.078 55.803 -0.001 0.000 0.966 61 Q CB -2.288 26.452 28.738 0.002 0.000 2.473 61 Q HN 0.150 8.323 8.270 -0.001 0.097 1.015 62 N N 0.836 119.536 118.700 -0.000 0.000 2.139 62 N HA -0.424 nan 4.740 nan 0.000 0.199 62 N C 2.119 177.625 175.510 -0.006 0.000 1.003 62 N CA 2.738 55.787 53.050 -0.002 0.000 0.892 62 N CB -0.404 38.084 38.487 0.002 0.000 1.039 62 N HN 0.259 8.640 8.380 0.002 0.000 0.461 63 S N 0.510 116.206 115.700 -0.005 0.000 2.441 63 S HA -0.319 nan 4.470 nan 0.000 0.242 63 S C 1.268 175.861 174.600 -0.011 0.000 1.018 63 S CA 2.925 61.121 58.200 -0.007 0.000 0.988 63 S CB 0.018 63.215 63.200 -0.005 0.000 0.778 63 S HN -0.406 7.871 8.310 -0.003 0.031 0.498 64 I N 1.356 121.919 120.570 -0.012 0.000 2.320 64 I HA -0.055 nan 4.170 nan 0.000 0.283 64 I C -2.143 173.961 176.117 -0.021 0.000 1.086 64 I CA -1.490 59.801 61.300 -0.015 0.000 1.539 64 I CB -0.488 37.504 38.000 -0.014 0.000 1.504 64 I HN -0.459 7.702 8.210 -0.010 0.043 0.661 65 E N 3.661 123.847 120.200 -0.024 0.000 2.324 65 E HA -0.099 nan 4.350 nan 0.000 0.271 65 E C -0.953 175.621 176.600 -0.043 0.000 1.028 65 E CA 0.051 56.431 56.400 -0.033 0.000 0.890 65 E CB 0.197 29.876 29.700 -0.034 0.000 1.004 65 E HN -0.534 7.733 8.360 -0.021 0.080 0.431 66 K N 3.513 123.882 120.400 -0.052 0.000 2.244 66 K HA 0.054 nan 4.320 nan 0.000 0.200 66 K C 0.388 176.938 176.600 -0.084 0.000 1.052 66 K CA 0.888 57.137 56.287 -0.062 0.000 0.980 66 K CB 1.335 33.799 32.500 -0.060 0.000 0.838 66 K HN 0.029 8.770 8.250 -0.050 -0.521 0.481 67 I N 0.101 120.617 120.570 -0.090 0.000 2.416 67 I HA -0.093 nan 4.170 nan 0.000 0.288 67 I C -0.742 175.301 176.117 -0.124 0.000 1.051 67 I CA 0.303 61.532 61.300 -0.119 0.000 1.375 67 I CB 0.076 38.003 38.000 -0.123 0.000 1.407 67 I HN -0.427 8.086 8.210 -0.078 -0.350 0.516 68 Q N 7.066 126.782 119.800 -0.139 0.000 2.356 68 Q HA 0.371 nan 4.340 nan 0.000 0.270 68 Q C -1.479 174.434 176.000 -0.144 0.000 1.058 68 Q CA -2.006 53.725 55.803 -0.120 0.000 0.802 68 Q CB 4.025 32.713 28.738 -0.084 0.000 1.303 68 Q HN 0.842 8.914 8.270 -0.153 0.106 0.444 69 L N 2.914 124.058 121.223 -0.131 0.000 2.349 69 L HA 0.228 nan 4.340 nan 0.000 0.275 69 L C 0.159 177.003 176.870 -0.045 0.000 1.115 69 L CA 0.277 55.038 54.840 -0.130 0.000 0.820 69 L CB 0.593 42.583 42.059 -0.116 0.000 1.135 69 L HN 0.657 8.824 8.230 -0.105 0.000 0.445 70 I N 2.370 122.939 120.570 -0.002 0.000 3.265 70 I HA -0.073 nan 4.170 nan 0.000 0.282 70 I C -0.131 176.020 176.117 0.057 0.000 1.207 70 I CA 1.136 62.468 61.300 0.053 0.000 1.449 70 I CB 0.995 39.067 38.000 0.119 0.000 1.121 70 I HN 0.718 8.922 8.210 -0.011 0.000 0.442 71 D N -2.167 118.275 120.400 0.069 0.000 2.798 71 D HA 0.032 nan 4.640 nan 0.000 0.265 71 D C -1.453 174.916 176.300 0.114 0.000 1.223 71 D CA -0.217 53.843 54.000 0.100 0.000 0.743 71 D CB 1.737 42.620 40.800 0.138 0.000 1.276 71 D HN -0.719 7.686 8.370 0.059 0.000 0.421 72 D N 0.368 120.821 120.400 0.088 0.000 2.322 72 D HA -0.302 nan 4.640 nan 0.000 0.210 72 D C 0.950 177.140 176.300 -0.184 0.000 0.983 72 D CA 2.989 56.945 54.000 -0.073 0.000 0.902 72 D CB -0.008 40.657 40.800 -0.225 0.000 0.905 72 D HN 0.433 8.867 8.370 0.107 0.000 0.483 73 Y N -5.453 114.971 120.300 0.206 0.000 2.481 73 Y HA 0.117 nan 4.550 nan 0.000 0.247 73 Y C -1.596 174.489 175.900 0.307 0.000 1.151 73 Y CA -0.651 57.572 58.100 0.207 0.000 1.238 73 Y CB 0.195 38.707 38.460 0.088 0.000 1.179 73 Y HN -0.576 8.242 8.280 0.377 -0.312 0.524 74 V N -1.580 118.609 119.914 0.458 0.000 2.711 74 V HA 0.643 nan 4.120 nan 0.000 0.304 74 V C -2.680 173.532 176.094 0.196 0.000 1.097 74 V CA -1.752 60.789 62.300 0.403 0.000 0.906 74 V CB 3.365 35.346 31.823 0.262 0.000 1.015 74 V HN -0.281 8.019 8.190 0.356 0.104 0.427 75 A N 7.283 130.162 122.820 0.099 0.000 2.344 75 A HA 1.179 nan 4.320 nan 0.000 0.307 75 A C -2.727 174.842 177.584 -0.024 0.000 1.151 75 A CA -2.640 49.287 52.037 -0.182 0.000 0.842 75 A CB 3.949 22.535 19.000 -0.691 0.000 1.350 75 A HN 1.138 9.487 8.150 0.331 0.000 0.459 76 A N -3.085 119.653 122.820 -0.137 0.000 2.594 76 A HA 0.897 nan 4.320 nan 0.000 0.295 76 A C -2.942 174.501 177.584 -0.235 0.000 1.071 76 A CA -0.827 51.056 52.037 -0.257 0.000 0.685 76 A CB 3.656 22.368 19.000 -0.481 0.000 1.285 76 A HN 0.410 8.459 8.150 -0.168 0.000 0.405 77 V N 0.750 120.515 119.914 -0.249 0.000 2.789 77 V HA 0.790 nan 4.120 nan 0.000 0.311 77 V C -2.486 173.490 176.094 -0.196 0.000 1.073 77 V CA -1.837 60.354 62.300 -0.182 0.000 0.921 77 V CB 3.926 35.667 31.823 -0.137 0.000 1.009 77 V HN 0.121 8.131 8.190 -0.299 0.000 0.426 78 T N 7.539 122.004 114.554 -0.148 0.000 2.907 78 T HA 0.779 nan 4.350 nan 0.000 0.290 78 T C -2.196 172.452 174.700 -0.086 0.000 1.066 78 T CA -1.771 60.252 62.100 -0.128 0.000 1.012 78 T CB 2.119 70.915 68.868 -0.119 0.000 1.184 78 T HN 0.097 8.262 8.240 -0.125 0.000 0.522 79 S N 2.582 118.241 115.700 -0.068 0.000 2.543 79 S HA 0.391 nan 4.470 nan 0.000 0.273 79 S C -1.995 172.589 174.600 -0.026 0.000 1.152 79 S CA -0.178 57.995 58.200 -0.046 0.000 0.910 79 S CB 1.462 64.634 63.200 -0.047 0.000 1.105 79 S HN 0.496 8.763 8.310 -0.072 0.000 0.465 80 G N 2.978 111.769 108.800 -0.015 0.000 2.265 80 G HA2 -0.104 nan 3.960 nan 0.000 0.246 80 G HA3 -0.104 nan 3.960 nan 0.000 0.246 80 G C -1.912 172.989 174.900 0.002 0.000 1.299 80 G CA -0.466 44.634 45.100 -0.000 0.000 1.117 80 G HN -0.025 8.254 8.290 -0.018 0.000 0.485 81 L N 2.747 123.977 121.223 0.012 0.000 2.654 81 L HA -0.034 nan 4.340 nan 0.000 0.271 81 L C 1.599 178.474 176.870 0.009 0.000 1.169 81 L CA 0.544 55.390 54.840 0.010 0.000 0.947 81 L CB -1.454 40.613 42.059 0.014 0.000 1.232 81 L HN 0.304 8.545 8.230 0.019 0.000 0.486 82 V N 8.810 128.725 119.914 0.002 0.000 2.324 82 V HA -0.450 nan 4.120 nan 0.000 0.250 82 V C 1.423 177.521 176.094 0.007 0.000 1.060 82 V CA 3.645 65.944 62.300 -0.001 0.000 1.042 82 V CB -0.068 31.752 31.823 -0.005 0.000 0.650 82 V HN 0.598 8.787 8.190 -0.001 0.000 0.450 83 A N -1.571 121.255 122.820 0.011 0.000 1.845 83 A HA -0.205 nan 4.320 nan 0.000 0.215 83 A C 1.433 179.040 177.584 0.037 0.000 1.195 83 A CA 3.466 55.514 52.037 0.018 0.000 0.616 83 A CB -1.392 17.615 19.000 0.011 0.000 0.832 83 A HN 0.362 8.516 8.150 0.007 0.000 0.443 84 D N -0.867 119.561 120.400 0.046 0.000 2.133 84 D HA -0.339 nan 4.640 nan 0.000 0.192 84 D C 2.362 178.728 176.300 0.110 0.000 1.001 84 D CA 3.136 57.203 54.000 0.111 0.000 0.844 84 D CB -0.695 40.171 40.800 0.110 0.000 0.944 84 D HN 0.026 8.413 8.370 0.027 0.000 0.447 85 A N -0.582 122.267 122.820 0.048 0.000 1.859 85 A HA -0.369 nan 4.320 nan 0.000 0.217 85 A C 1.810 179.399 177.584 0.009 0.000 1.198 85 A CA 3.182 55.224 52.037 0.009 0.000 0.629 85 A CB -0.682 18.308 19.000 -0.015 0.000 0.830 85 A HN -0.062 8.110 8.150 0.037 0.000 0.446 86 R N -1.694 118.817 120.500 0.017 0.000 2.097 86 R HA -0.366 nan 4.340 nan 0.000 0.236 86 R C 1.886 178.213 176.300 0.044 0.000 1.135 86 R CA 3.394 59.506 56.100 0.021 0.000 0.934 86 R CB 0.084 30.396 30.300 0.020 0.000 0.846 86 R HN -0.551 7.729 8.270 0.016 0.000 0.431 87 V N -0.251 119.702 119.914 0.067 0.000 2.380 87 V HA -0.329 nan 4.120 nan 0.000 0.251 87 V C 1.928 178.079 176.094 0.095 0.000 1.063 87 V CA 3.398 65.756 62.300 0.096 0.000 1.055 87 V CB -0.744 31.157 31.823 0.130 0.000 0.657 87 V HN -0.430 7.799 8.190 0.065 0.000 0.455 88 L N -0.828 120.417 121.223 0.037 0.000 2.056 88 L HA -0.318 nan 4.340 nan 0.000 0.207 88 L C 1.747 178.671 176.870 0.089 0.000 1.078 88 L CA 3.340 58.151 54.840 -0.048 0.000 0.749 88 L CB -0.353 41.613 42.059 -0.155 0.000 0.901 88 L HN -0.366 7.888 8.230 0.048 0.005 0.433 89 V N 0.595 120.547 119.914 0.063 0.000 2.255 89 V HA -0.592 nan 4.120 nan 0.000 0.247 89 V C 2.132 178.290 176.094 0.108 0.000 1.051 89 V CA 4.899 67.245 62.300 0.077 0.000 1.018 89 V CB -1.165 30.668 31.823 0.017 0.000 0.641 89 V HN 0.359 8.492 8.190 0.030 0.076 0.445 90 D N -0.227 120.228 120.400 0.091 0.000 2.149 90 D HA -0.324 nan 4.640 nan 0.000 0.198 90 D C 1.987 178.342 176.300 0.092 0.000 0.990 90 D CA 3.199 57.246 54.000 0.077 0.000 0.839 90 D CB -0.486 40.354 40.800 0.068 0.000 0.948 90 D HN -0.232 8.185 8.370 0.078 0.000 0.460 91 F N 0.853 120.806 119.950 0.005 0.000 2.069 91 F HA -0.460 nan 4.527 nan 0.000 0.298 91 F C 0.706 176.508 175.800 0.004 0.000 1.113 91 F CA 3.620 61.618 58.000 -0.003 0.000 1.214 91 F CB -0.036 38.943 39.000 -0.034 0.000 0.978 91 F HN -0.517 7.868 8.300 0.267 0.076 0.474 92 A N -0.971 121.988 122.820 0.233 0.000 1.917 92 A HA -0.468 nan 4.320 nan 0.000 0.219 92 A C 2.107 179.688 177.584 -0.005 0.000 1.182 92 A CA 3.382 55.505 52.037 0.143 0.000 0.633 92 A CB -1.018 18.167 19.000 0.308 0.000 0.819 92 A HN 0.284 8.587 8.150 0.355 0.060 0.448 93 R N -1.457 119.051 120.500 0.013 0.000 2.070 93 R HA -0.333 nan 4.340 nan 0.000 0.232 93 R C 2.393 178.651 176.300 -0.070 0.000 1.138 93 R CA 3.493 59.586 56.100 -0.012 0.000 0.936 93 R CB 0.077 30.381 30.300 0.007 0.000 0.839 93 R HN -0.119 8.105 8.270 0.058 0.081 0.429 94 I N -2.647 117.852 120.570 -0.118 0.000 2.286 94 I HA -0.448 nan 4.170 nan 0.000 0.248 94 I C 1.400 177.396 176.117 -0.202 0.000 1.115 94 I CA 3.804 65.017 61.300 -0.145 0.000 1.392 94 I CB -0.372 37.535 38.000 -0.154 0.000 1.065 94 I HN 0.113 8.259 8.210 -0.107 0.000 0.418 95 S N 0.917 116.420 115.700 -0.330 0.000 2.359 95 S HA -0.471 nan 4.470 nan 0.000 0.224 95 S C 2.049 176.552 174.600 -0.161 0.000 1.035 95 S CA 3.672 61.676 58.200 -0.327 0.000 1.018 95 S CB -0.210 62.707 63.200 -0.471 0.000 0.876 95 S HN 0.159 8.214 8.310 -0.417 0.005 0.448 96 A N 0.667 123.418 122.820 -0.115 0.000 1.908 96 A HA -0.303 nan 4.320 nan 0.000 0.218 96 A C 2.412 179.975 177.584 -0.036 0.000 1.181 96 A CA 3.194 55.197 52.037 -0.057 0.000 0.627 96 A CB -0.907 18.080 19.000 -0.021 0.000 0.818 96 A HN 0.118 8.118 8.150 -0.123 0.076 0.445 97 Q N -2.175 117.598 119.800 -0.044 0.000 2.079 97 Q HA -0.347 nan 4.340 nan 0.000 0.200 97 Q C 2.730 178.706 176.000 -0.039 0.000 0.974 97 Q CA 2.595 58.380 55.803 -0.031 0.000 0.840 97 Q CB -0.693 28.024 28.738 -0.034 0.000 0.898 97 Q HN -0.362 7.873 8.270 -0.058 0.000 0.430 98 Q N -0.251 119.510 119.800 -0.064 0.000 2.045 98 Q HA -0.431 nan 4.340 nan 0.000 0.206 98 Q C 2.152 178.130 176.000 -0.037 0.000 0.991 98 Q CA 3.485 59.250 55.803 -0.064 0.000 0.851 98 Q CB -0.272 28.412 28.738 -0.090 0.000 0.911 98 Q HN 0.239 8.386 8.270 -0.088 0.071 0.418 99 E N -0.469 119.727 120.200 -0.006 0.000 2.058 99 E HA -0.396 nan 4.350 nan 0.000 0.194 99 E C 2.135 178.783 176.600 0.079 0.000 0.997 99 E CA 3.130 59.578 56.400 0.080 0.000 0.801 99 E CB -0.258 29.499 29.700 0.095 0.000 0.746 99 E HN -0.371 7.972 8.360 -0.028 0.000 0.450 100 K N -1.256 119.165 120.400 0.035 0.000 2.063 100 K HA -0.347 nan 4.320 nan 0.000 0.208 100 K C 2.961 179.566 176.600 0.007 0.000 1.048 100 K CA 3.159 59.463 56.287 0.028 0.000 0.928 100 K CB -0.122 32.387 32.500 0.015 0.000 0.713 100 K HN -0.592 7.668 8.250 0.016 0.000 0.442 101 V N -1.906 117.996 119.914 -0.018 0.000 2.809 101 V HA -0.203 nan 4.120 nan 0.000 0.256 101 V C 1.372 177.422 176.094 -0.072 0.000 1.080 101 V CA 2.683 64.961 62.300 -0.037 0.000 1.102 101 V CB -0.470 31.329 31.823 -0.040 0.000 0.705 101 V HN 0.133 8.311 8.190 -0.020 0.000 0.475 102 T N -0.340 114.144 114.554 -0.116 0.000 2.953 102 T HA -0.049 nan 4.350 nan 0.000 0.247 102 T C 1.023 175.528 174.700 -0.325 0.000 1.029 102 T CA 1.821 63.772 62.100 -0.250 0.000 1.144 102 T CB 0.489 69.135 68.868 -0.369 0.000 0.870 102 T HN -0.375 7.693 8.240 -0.087 0.120 0.446 103 Y N -0.541 119.741 120.300 -0.030 0.000 2.510 103 Y HA 0.170 nan 4.550 nan 0.000 0.273 103 Y C 1.142 177.025 175.900 -0.029 0.000 1.119 103 Y CA 0.763 58.845 58.100 -0.029 0.000 1.286 103 Y CB 0.677 39.117 38.460 -0.034 0.000 1.061 103 Y HN 0.381 8.626 8.280 -0.059 0.000 0.542 104 G N -2.198 106.647 108.800 0.076 0.000 2.225 104 G HA2 -0.416 nan 3.960 nan 0.000 0.254 104 G HA3 -0.416 nan 3.960 nan 0.000 0.254 104 G C -0.690 174.233 174.900 0.039 0.000 0.988 104 G CA 0.025 45.150 45.100 0.042 0.000 0.625 104 G HN -0.233 7.956 8.290 0.042 0.126 0.527 105 S N -1.568 114.170 115.700 0.063 0.000 2.579 105 S HA 0.037 nan 4.470 nan 0.000 0.290 105 S C -1.747 172.860 174.600 0.010 0.000 1.123 105 S CA -0.449 57.761 58.200 0.015 0.000 0.894 105 S CB 1.432 64.621 63.200 -0.018 0.000 1.095 105 S HN -0.446 7.855 8.310 0.126 0.085 0.450 106 L N 8.115 129.328 121.223 -0.016 0.000 2.462 106 L HA 0.176 nan 4.340 nan 0.000 0.283 106 L C -1.442 175.388 176.870 -0.068 0.000 1.166 106 L CA -0.148 54.673 54.840 -0.032 0.000 0.964 106 L CB -1.009 41.036 42.059 -0.023 0.000 1.294 106 L HN 0.221 8.436 8.230 -0.026 0.000 0.449 107 V N 6.744 126.604 119.914 -0.090 0.000 2.323 107 V HA -0.030 nan 4.120 nan 0.000 0.244 107 V C -1.123 174.915 176.094 -0.093 0.000 1.041 107 V CA 1.947 64.187 62.300 -0.100 0.000 1.025 107 V CB 0.625 32.370 31.823 -0.129 0.000 0.656 107 V HN -0.160 8.078 8.190 -0.096 -0.106 0.451 108 N N -2.981 115.654 118.700 -0.109 0.000 2.483 108 N HA 0.227 nan 4.740 nan 0.000 0.267 108 N C 0.653 176.087 175.510 -0.127 0.000 0.998 108 N CA -1.515 51.476 53.050 -0.098 0.000 0.918 108 N CB 0.877 39.304 38.487 -0.098 0.000 1.215 108 N HN -0.652 7.650 8.380 -0.130 0.000 0.500 109 I N 6.960 127.461 120.570 -0.115 0.000 2.335 109 I HA -0.480 nan 4.170 nan 0.000 0.251 109 I C 0.233 176.125 176.117 -0.375 0.000 1.129 109 I CA 2.821 64.016 61.300 -0.176 0.000 1.402 109 I CB 0.289 38.241 38.000 -0.079 0.000 1.069 109 I HN -0.057 8.354 8.210 -0.067 -0.241 0.424 110 E N 0.096 120.042 120.200 -0.423 0.000 2.130 110 E HA -0.521 nan 4.350 nan 0.000 0.196 110 E C 1.880 178.211 176.600 -0.448 0.000 0.998 110 E CA 3.648 59.641 56.400 -0.679 0.000 0.806 110 E CB -0.519 29.000 29.700 -0.301 0.000 0.738 110 E HN 0.364 8.871 8.360 -0.241 -0.292 0.459 111 N N -0.591 117.941 118.700 -0.280 0.000 2.084 111 N HA -0.267 nan 4.740 nan 0.000 0.190 111 N C 2.145 177.517 175.510 -0.229 0.000 1.030 111 N CA 3.213 56.140 53.050 -0.205 0.000 0.849 111 N CB 0.012 38.411 38.487 -0.147 0.000 1.012 111 N HN -0.454 7.657 8.380 -0.240 0.125 0.423 112 L N -0.344 120.719 121.223 -0.266 0.000 1.978 112 L HA -0.311 nan 4.340 nan 0.000 0.218 112 L C 1.524 178.152 176.870 -0.404 0.000 1.075 112 L CA 3.173 57.842 54.840 -0.284 0.000 0.767 112 L CB -0.398 41.483 42.059 -0.297 0.000 0.890 112 L HN -0.677 7.309 8.230 -0.263 0.086 0.434 113 V N -1.639 117.895 119.914 -0.633 0.000 2.490 113 V HA -0.528 nan 4.120 nan 0.000 0.250 113 V C 1.545 177.435 176.094 -0.341 0.000 1.061 113 V CA 3.875 65.729 62.300 -0.744 0.000 1.064 113 V CB -0.827 30.481 31.823 -0.859 0.000 0.670 113 V HN -0.500 7.307 8.190 -0.638 0.000 0.461 114 K N -0.442 119.798 120.400 -0.267 0.000 2.103 114 K HA -0.412 nan 4.320 nan 0.000 0.207 114 K C 2.116 178.677 176.600 -0.065 0.000 1.048 114 K CA 4.045 60.254 56.287 -0.129 0.000 0.930 114 K CB -0.409 32.026 32.500 -0.108 0.000 0.716 114 K HN -0.060 7.916 8.250 -0.334 0.073 0.444 115 R N -0.783 119.684 120.500 -0.055 0.000 2.073 115 R HA -0.194 nan 4.340 nan 0.000 0.229 115 R C 2.279 178.655 176.300 0.126 0.000 1.120 115 R CA 3.188 59.321 56.100 0.055 0.000 0.967 115 R CB 0.110 30.458 30.300 0.080 0.000 0.862 115 R HN -0.265 7.848 8.270 -0.111 0.090 0.436 116 V N -0.448 119.522 119.914 0.095 0.000 2.358 116 V HA -0.290 nan 4.120 nan 0.000 0.246 116 V C 1.038 177.079 176.094 -0.088 0.000 1.047 116 V CA 3.157 65.491 62.300 0.057 0.000 1.035 116 V CB -0.556 31.355 31.823 0.148 0.000 0.658 116 V HN -0.400 7.788 8.190 -0.004 0.000 0.452 117 A N -0.708 122.089 122.820 -0.038 0.000 1.902 117 A HA -0.365 nan 4.320 nan 0.000 0.217 117 A C 1.696 179.264 177.584 -0.025 0.000 1.181 117 A CA 3.602 55.625 52.037 -0.022 0.000 0.623 117 A CB -0.855 18.151 19.000 0.010 0.000 0.818 117 A HN 0.366 8.490 8.150 -0.044 0.000 0.443 118 D N -1.635 118.759 120.400 -0.009 0.000 2.178 118 D HA -0.290 nan 4.640 nan 0.000 0.201 118 D C 2.572 178.877 176.300 0.009 0.000 0.980 118 D CA 3.296 57.309 54.000 0.022 0.000 0.842 118 D CB -0.608 40.217 40.800 0.042 0.000 0.948 118 D HN -0.234 8.132 8.370 -0.006 0.000 0.472 119 Q N -0.280 119.459 119.800 -0.101 0.000 2.002 119 Q HA -0.308 nan 4.340 nan 0.000 0.204 119 Q C 2.491 178.430 176.000 -0.103 0.000 0.988 119 Q CA 2.880 58.550 55.803 -0.222 0.000 0.843 119 Q CB -0.148 28.145 28.738 -0.742 0.000 0.908 119 Q HN -0.516 7.599 8.270 -0.109 0.089 0.420 120 M N -1.205 118.269 119.600 -0.209 0.000 2.080 120 M HA -0.386 nan 4.480 nan 0.000 0.260 120 M C 2.630 179.011 176.300 0.134 0.000 1.068 120 M CA 3.738 58.985 55.300 -0.087 0.000 1.109 120 M CB -0.185 32.340 32.600 -0.125 0.000 1.342 120 M HN -0.348 7.784 8.290 -0.264 0.000 0.405 121 Q N -0.901 118.956 119.800 0.095 0.000 2.152 121 Q HA -0.355 nan 4.340 nan 0.000 0.206 121 Q C 2.847 178.955 176.000 0.179 0.000 0.985 121 Q CA 3.207 59.078 55.803 0.113 0.000 0.863 121 Q CB -0.539 28.247 28.738 0.079 0.000 0.904 121 Q HN 0.214 8.509 8.270 0.041 0.000 0.422 122 Q N -0.729 119.232 119.800 0.267 0.000 2.135 122 Q HA -0.316 nan 4.340 nan 0.000 0.204 122 Q C 2.164 178.357 176.000 0.321 0.000 0.981 122 Q CA 3.170 59.184 55.803 0.352 0.000 0.856 122 Q CB -0.038 28.901 28.738 0.335 0.000 0.902 122 Q HN -0.328 8.074 8.270 0.238 0.011 0.425 123 Y N -3.465 116.929 120.300 0.156 0.000 2.616 123 Y HA -0.089 nan 4.550 nan 0.000 0.296 123 Y C 1.183 177.115 175.900 0.052 0.000 1.154 123 Y CA 1.445 59.616 58.100 0.118 0.000 1.325 123 Y CB -0.780 37.760 38.460 0.133 0.000 1.007 123 Y HN -0.479 8.187 8.280 0.809 0.100 0.542 124 T N -1.598 113.055 114.554 0.166 0.000 3.055 124 T HA -0.055 nan 4.350 nan 0.000 0.265 124 T C 0.262 174.920 174.700 -0.070 0.000 1.111 124 T CA 2.262 64.384 62.100 0.036 0.000 1.118 124 T CB -0.126 68.758 68.868 0.026 0.000 0.909 124 T HN -0.239 7.915 8.240 0.204 0.209 0.501 125 Q N -3.526 116.218 119.800 -0.093 0.000 2.123 125 Q HA 0.058 nan 4.340 nan 0.000 0.244 125 Q C 1.418 177.237 176.000 -0.302 0.000 0.769 125 Q CA 0.228 55.891 55.803 -0.233 0.000 0.938 125 Q CB 1.930 30.487 28.738 -0.302 0.000 1.170 125 Q HN -0.547 7.572 8.270 -0.020 0.139 0.469 126 Y N 3.702 123.943 120.300 -0.098 0.000 3.028 126 Y HA -0.295 nan 4.550 nan 0.000 0.381 126 Y C 0.630 176.458 175.900 -0.121 0.000 1.139 126 Y CA 0.344 58.373 58.100 -0.119 0.000 2.013 126 Y CB -2.415 35.947 38.460 -0.163 0.000 2.146 126 Y HN -0.193 8.082 8.280 -0.009 0.000 0.412 127 G N 2.166 110.953 108.800 -0.022 0.000 2.627 127 G HA2 -0.442 nan 3.960 nan 0.000 0.312 127 G HA3 -0.442 nan 3.960 nan 0.000 0.312 127 G C 0.247 175.133 174.900 -0.023 0.000 1.299 127 G CA -0.491 44.598 45.100 -0.019 0.000 0.989 127 G HN -0.072 8.084 8.290 -0.090 0.081 0.547 128 G N 0.322 109.111 108.800 -0.018 0.000 2.529 128 G HA2 -0.135 nan 3.960 nan 0.000 0.285 128 G HA3 -0.135 nan 3.960 nan 0.000 0.285 128 G C -1.292 173.585 174.900 -0.038 0.000 0.632 128 G CA 0.755 45.841 45.100 -0.024 0.000 2.116 128 G HN -0.029 8.256 8.290 -0.009 0.000 0.538 129 V N 2.192 122.086 119.914 -0.033 0.000 2.971 129 V HA 0.054 nan 4.120 nan 0.000 0.281 129 V C -2.421 173.690 176.094 0.029 0.000 1.470 129 V CA -0.457 61.830 62.300 -0.022 0.000 0.966 129 V CB 3.249 35.002 31.823 -0.117 0.000 1.156 129 V HN -0.497 7.645 8.190 -0.025 0.033 0.441 130 R N 5.917 126.439 120.500 0.037 0.000 2.390 130 R HA 0.505 nan 4.340 nan 0.000 0.291 130 R C -1.986 174.341 176.300 0.045 0.000 1.070 130 R CA -1.637 54.482 56.100 0.031 0.000 1.014 130 R CB 0.810 31.109 30.300 -0.001 0.000 1.007 130 R HN 0.154 8.437 8.270 0.022 0.000 0.466 131 P HA -0.072 nan 4.420 nan 0.000 0.269 131 P C -1.925 175.351 177.300 -0.040 0.000 1.217 131 P CA -0.090 63.059 63.100 0.083 0.000 0.783 131 P CB 0.563 32.317 31.700 0.089 0.000 0.898 132 Y N -0.718 119.540 120.300 -0.069 0.000 2.436 132 Y HA -0.110 nan 4.550 nan 0.000 0.336 132 Y C 1.006 176.881 175.900 -0.043 0.000 1.049 132 Y CA 0.973 59.012 58.100 -0.103 0.000 1.294 132 Y CB 0.116 38.466 38.460 -0.184 0.000 1.179 132 Y HN 0.162 8.584 8.280 0.237 0.000 0.520 133 G N 4.836 113.684 108.800 0.080 0.000 3.343 133 G HA2 0.015 nan 3.960 nan 0.000 0.264 133 G HA3 0.015 nan 3.960 nan 0.000 0.264 133 G C -2.786 172.148 174.900 0.057 0.000 0.884 133 G CA -0.247 44.891 45.100 0.064 0.000 1.916 133 G HN 0.636 9.267 8.290 0.038 -0.318 0.618 134 V N 1.116 121.066 119.914 0.061 0.000 3.204 134 V HA 0.722 nan 4.120 nan 0.000 0.298 134 V C -2.850 173.252 176.094 0.013 0.000 1.328 134 V CA -1.413 60.904 62.300 0.029 0.000 1.035 134 V CB 3.622 35.460 31.823 0.025 0.000 1.095 134 V HN -0.624 7.570 8.190 0.077 0.042 0.442 135 S N 2.689 118.383 115.700 -0.010 0.000 2.571 135 S HA 0.927 nan 4.470 nan 0.000 0.284 135 S C -2.062 172.501 174.600 -0.062 0.000 1.128 135 S CA -1.169 57.021 58.200 -0.018 0.000 0.970 135 S CB 3.117 66.312 63.200 -0.008 0.000 1.039 135 S HN 0.571 8.870 8.310 -0.018 0.000 0.485 136 L N -0.813 120.358 121.223 -0.086 0.000 2.376 136 L HA 1.012 nan 4.340 nan 0.000 0.258 136 L C -1.988 174.756 176.870 -0.210 0.000 1.013 136 L CA -1.205 53.514 54.840 -0.201 0.000 0.822 136 L CB 3.212 45.069 42.059 -0.337 0.000 1.388 136 L HN 0.722 8.930 8.230 -0.036 0.000 0.413 137 I N -6.327 114.072 120.570 -0.285 0.000 2.498 137 I HA 0.747 nan 4.170 nan 0.000 0.290 137 I C -1.756 174.215 176.117 -0.244 0.000 1.032 137 I CA -1.788 59.424 61.300 -0.146 0.000 1.073 137 I CB 2.932 40.886 38.000 -0.078 0.000 1.251 137 I HN 0.416 8.438 8.210 -0.314 0.000 0.426 138 F N 5.936 125.950 119.950 0.106 0.000 2.443 138 F HA 0.753 nan 4.527 nan 0.000 0.335 138 F C -1.533 174.375 175.800 0.180 0.000 1.104 138 F CA -1.804 56.264 58.000 0.114 0.000 1.013 138 F CB 2.790 41.844 39.000 0.091 0.000 1.136 138 F HN 0.420 8.888 8.300 0.453 0.103 0.470 139 A N 1.402 124.430 122.820 0.346 0.000 2.549 139 A HA 0.968 nan 4.320 nan 0.000 0.297 139 A C -2.230 175.569 177.584 0.358 0.000 1.061 139 A CA -0.934 51.288 52.037 0.308 0.000 0.690 139 A CB 3.550 22.687 19.000 0.228 0.000 1.287 139 A HN 0.707 9.046 8.150 0.315 0.000 0.402 140 G N -0.716 108.242 108.800 0.264 0.000 2.321 140 G HA2 0.269 nan 3.960 nan 0.000 0.298 140 G HA3 0.269 nan 3.960 nan 0.000 0.298 140 G C -3.307 171.657 174.900 0.107 0.000 1.385 140 G CA 0.723 45.954 45.100 0.218 0.000 0.856 140 G HN 0.138 8.554 8.290 0.210 0.000 0.584 141 I N 0.519 121.128 120.570 0.065 0.000 2.377 141 I HA 0.725 nan 4.170 nan 0.000 0.293 141 I C -2.248 173.906 176.117 0.061 0.000 0.987 141 I CA -2.891 58.433 61.300 0.041 0.000 1.185 141 I CB 1.623 39.620 38.000 -0.004 0.000 1.341 141 I HN -0.365 7.900 8.210 0.091 0.000 0.455 142 D N 7.751 128.171 120.400 0.033 0.000 2.668 142 D HA 0.345 nan 4.640 nan 0.000 0.249 142 D C -0.123 176.160 176.300 -0.028 0.000 1.150 142 D CA -1.031 52.968 54.000 -0.002 0.000 1.090 142 D CB 1.159 41.962 40.800 0.005 0.000 1.244 142 D HN 0.382 8.679 8.370 0.038 0.096 0.636 143 Q N -1.041 118.733 119.800 -0.044 0.000 2.181 143 Q HA -0.208 nan 4.340 nan 0.000 0.205 143 Q C 1.533 177.517 176.000 -0.027 0.000 0.980 143 Q CA 2.418 58.193 55.803 -0.047 0.000 0.862 143 Q CB 0.005 28.709 28.738 -0.057 0.000 0.905 143 Q HN -0.077 8.163 8.270 -0.051 0.000 0.429 144 I N -4.024 116.539 120.570 -0.012 0.000 2.617 144 I HA -0.143 nan 4.170 nan 0.000 0.256 144 I C 0.421 176.540 176.117 0.002 0.000 1.167 144 I CA 0.820 62.120 61.300 -0.000 0.000 1.469 144 I CB 0.814 38.825 38.000 0.018 0.000 1.098 144 I HN -0.098 8.396 8.210 -0.009 -0.290 0.436 145 G N -2.956 105.846 108.800 0.004 0.000 2.302 145 G HA2 -0.121 nan 3.960 nan 0.000 0.276 145 G HA3 -0.121 nan 3.960 nan 0.000 0.276 145 G C -3.308 171.592 174.900 0.001 0.000 1.316 145 G CA -0.400 44.697 45.100 -0.005 0.000 0.988 145 G HN -0.505 7.930 8.290 0.008 -0.141 0.479 146 P HA 0.174 nan 4.420 nan 0.000 0.268 146 P C -1.757 175.550 177.300 0.011 0.000 1.204 146 P CA 0.369 63.443 63.100 -0.044 0.000 0.768 146 P CB 0.189 31.810 31.700 -0.131 0.000 0.842 147 R N 0.394 120.940 120.500 0.076 0.000 2.725 147 R HA 0.701 nan 4.340 nan 0.000 0.277 147 R C -2.209 174.211 176.300 0.200 0.000 0.987 147 R CA -1.319 54.877 56.100 0.161 0.000 0.901 147 R CB 4.430 34.956 30.300 0.377 0.000 1.207 147 R HN 0.778 8.991 8.270 0.082 0.105 0.463 148 L N 1.073 122.330 121.223 0.056 0.000 2.470 148 L HA 0.738 nan 4.340 nan 0.000 0.268 148 L C -2.284 174.544 176.870 -0.070 0.000 0.964 148 L CA -0.435 54.468 54.840 0.106 0.000 0.839 148 L CB 3.441 45.514 42.059 0.022 0.000 1.276 148 L HN -0.133 8.143 8.230 -0.196 -0.163 0.403 149 F N 5.116 125.183 119.950 0.194 0.000 2.613 149 F HA 0.818 nan 4.527 nan 0.000 0.314 149 F C -1.965 173.979 175.800 0.239 0.000 1.075 149 F CA -1.517 56.625 58.000 0.238 0.000 0.945 149 F CB 4.467 43.585 39.000 0.197 0.000 1.310 149 F HN 0.973 9.603 8.300 0.550 0.000 0.467 150 D N -0.742 119.909 120.400 0.417 0.000 2.477 150 D HA 0.679 nan 4.640 nan 0.000 0.234 150 D C -2.270 174.193 176.300 0.272 0.000 1.048 150 D CA -2.218 51.923 54.000 0.235 0.000 0.959 150 D CB 3.554 44.374 40.800 0.033 0.000 1.408 150 D HN 0.200 8.859 8.370 0.482 0.000 0.496 151 C N -0.904 118.504 119.300 0.180 0.000 2.701 151 C HA 0.593 nan 4.460 nan 0.000 0.336 151 C C -2.020 173.024 174.990 0.089 0.000 1.123 151 C CA -0.995 58.123 59.018 0.167 0.000 1.326 151 C CB 2.954 30.837 27.740 0.239 0.000 1.833 151 C HN 0.531 8.824 8.230 0.105 0.000 0.473 152 D N 5.863 126.311 120.400 0.079 0.000 2.392 152 D HA 0.566 nan 4.640 nan 0.000 0.246 152 D C -1.433 174.897 176.300 0.049 0.000 1.013 152 D CA -2.826 51.206 54.000 0.054 0.000 0.993 152 D CB -0.065 40.769 40.800 0.057 0.000 1.219 152 D HN -0.134 8.293 8.370 0.094 0.000 0.538 153 P HA -0.158 nan 4.420 nan 0.000 0.222 153 P C -0.769 176.565 177.300 0.057 0.000 1.142 153 P CA 2.138 65.272 63.100 0.057 0.000 0.788 153 P CB -0.206 31.531 31.700 0.062 0.000 0.767 154 A N -5.695 117.153 122.820 0.048 0.000 2.169 154 A HA -0.023 nan 4.320 nan 0.000 0.212 154 A C 0.568 178.180 177.584 0.046 0.000 1.153 154 A CA 0.245 52.307 52.037 0.042 0.000 0.756 154 A CB -0.308 18.711 19.000 0.032 0.000 0.813 154 A HN -0.286 8.115 8.150 0.047 -0.222 0.471 155 G N -2.795 106.034 108.800 0.048 0.000 2.159 155 G HA2 -0.310 nan 3.960 nan 0.000 0.227 155 G HA3 -0.310 nan 3.960 nan 0.000 0.227 155 G C -0.306 174.628 174.900 0.056 0.000 0.986 155 G CA -0.105 45.022 45.100 0.046 0.000 0.651 155 G HN -0.097 8.137 8.290 0.049 0.085 0.523 156 T N 2.671 117.264 114.554 0.065 0.000 2.884 156 T HA 0.105 nan 4.350 nan 0.000 0.298 156 T C -1.385 173.381 174.700 0.109 0.000 0.998 156 T CA 1.389 63.534 62.100 0.076 0.000 1.124 156 T CB 0.922 69.833 68.868 0.071 0.000 0.931 156 T HN -0.144 8.366 8.240 0.062 -0.232 0.531 157 I N 4.004 124.646 120.570 0.120 0.000 2.647 157 I HA 0.557 nan 4.170 nan 0.000 0.295 157 I C -2.362 173.865 176.117 0.183 0.000 1.078 157 I CA -1.886 59.522 61.300 0.181 0.000 1.048 157 I CB 3.108 41.206 38.000 0.163 0.000 1.239 157 I HN 0.107 8.375 8.210 0.096 0.000 0.421 158 N N 7.111 125.955 118.700 0.240 0.000 2.484 158 N HA 0.235 nan 4.740 nan 0.000 0.269 158 N C -2.779 172.731 175.510 -0.000 0.000 1.237 158 N CA -0.524 52.569 53.050 0.073 0.000 0.838 158 N CB 3.807 42.243 38.487 -0.085 0.000 1.593 158 N HN 0.006 8.685 8.380 0.328 -0.102 0.485 159 E N 0.571 120.575 120.200 -0.326 0.000 2.175 159 E HA 0.326 nan 4.350 nan 0.000 0.278 159 E C -1.305 175.021 176.600 -0.456 0.000 0.969 159 E CA -0.922 55.112 56.400 -0.610 0.000 0.796 159 E CB 1.541 30.710 29.700 -0.885 0.000 1.104 159 E HN 0.169 8.353 8.360 -0.293 0.000 0.395 160 Y N 5.076 125.197 120.300 -0.299 0.000 2.621 160 Y HA 0.186 nan 4.550 nan 0.000 0.334 160 Y C -0.759 175.023 175.900 -0.197 0.000 1.074 160 Y CA -0.778 57.203 58.100 -0.199 0.000 1.149 160 Y CB 1.987 40.353 38.460 -0.157 0.000 1.302 160 Y HN 0.081 8.322 8.280 -0.065 0.000 0.501 161 K N -1.148 119.250 120.400 -0.004 0.000 2.334 161 K HA -0.029 nan 4.320 nan 0.000 0.195 161 K C -1.134 175.316 176.600 -0.249 0.000 1.045 161 K CA 0.329 56.561 56.287 -0.091 0.000 1.004 161 K CB 1.248 33.702 32.500 -0.076 0.000 0.837 161 K HN 0.266 8.535 8.250 0.032 0.000 0.510 162 A N -5.498 117.181 122.820 -0.235 0.000 2.590 162 A HA 0.421 nan 4.320 nan 0.000 0.294 162 A C -1.841 175.620 177.584 -0.206 0.000 1.046 162 A CA -0.217 51.634 52.037 -0.311 0.000 0.684 162 A CB 1.914 20.497 19.000 -0.695 0.000 1.279 162 A HN -0.761 7.326 8.150 -0.057 0.029 0.415 163 T N -1.003 113.400 114.554 -0.252 0.000 2.636 163 T HA 0.198 nan 4.350 nan 0.000 0.298 163 T C -2.637 171.901 174.700 -0.269 0.000 1.849 163 T CA 0.388 62.276 62.100 -0.354 0.000 0.963 163 T CB 1.763 70.083 68.868 -0.913 0.000 1.907 163 T HN 0.688 8.801 8.240 -0.212 0.000 0.496 164 A N -0.220 122.444 122.820 -0.261 0.000 2.535 164 A HA 1.051 nan 4.320 nan 0.000 0.296 164 A C -2.935 174.549 177.584 -0.166 0.000 1.248 164 A CA -0.807 51.123 52.037 -0.177 0.000 0.686 164 A CB 2.915 21.842 19.000 -0.122 0.000 1.315 164 A HN 0.083 8.048 8.150 -0.308 0.000 0.460 165 I N -2.318 118.183 120.570 -0.116 0.000 3.033 165 I HA 0.224 nan 4.170 nan 0.000 0.306 165 I C -1.847 174.230 176.117 -0.066 0.000 1.473 165 I CA -1.197 60.048 61.300 -0.090 0.000 0.951 165 I CB 3.944 41.886 38.000 -0.097 0.000 1.338 165 I HN 0.788 8.936 8.210 -0.104 0.000 0.518 166 G N 2.477 111.249 108.800 -0.047 0.000 2.451 166 G HA2 -0.353 nan 3.960 nan 0.000 0.208 166 G HA3 -0.353 nan 3.960 nan 0.000 0.208 166 G C 0.020 174.906 174.900 -0.023 0.000 1.248 166 G CA 0.124 45.203 45.100 -0.035 0.000 0.989 166 G HN -0.371 7.894 8.290 -0.041 0.000 0.559 167 S N 3.229 118.917 115.700 -0.020 0.000 2.363 167 S HA -0.180 nan 4.470 nan 0.000 0.218 167 S C 2.514 177.108 174.600 -0.009 0.000 1.035 167 S CA 2.798 60.991 58.200 -0.011 0.000 1.043 167 S CB -0.106 63.087 63.200 -0.011 0.000 0.986 167 S HN 0.021 8.317 8.310 -0.023 0.000 0.423 168 G N -0.098 108.693 108.800 -0.014 0.000 3.340 168 G HA2 -0.006 nan 3.960 nan 0.000 0.240 168 G HA3 -0.006 nan 3.960 nan 0.000 0.240 168 G C -0.523 174.370 174.900 -0.012 0.000 1.327 168 G CA -0.574 44.521 45.100 -0.008 0.000 1.170 168 G HN 0.389 8.667 8.290 -0.019 0.000 0.520 169 K N 1.972 122.362 120.400 -0.017 0.000 1.977 169 K HA -0.407 nan 4.320 nan 0.000 0.218 169 K C 0.882 177.478 176.600 -0.006 0.000 1.051 169 K CA 3.961 60.234 56.287 -0.024 0.000 0.953 169 K CB -0.164 32.319 32.500 -0.028 0.000 0.727 169 K HN -0.413 7.729 8.250 -0.015 0.099 0.445 170 D N -1.131 119.273 120.400 0.007 0.000 2.157 170 D HA -0.390 nan 4.640 nan 0.000 0.191 170 D C 1.829 178.149 176.300 0.034 0.000 1.004 170 D CA 3.513 57.526 54.000 0.022 0.000 0.854 170 D CB -0.896 39.918 40.800 0.024 0.000 0.936 170 D HN 0.384 8.757 8.370 0.006 0.000 0.446 171 A N -0.755 122.085 122.820 0.034 0.000 1.835 171 A HA -0.162 nan 4.320 nan 0.000 0.215 171 A C 2.119 179.752 177.584 0.081 0.000 1.199 171 A CA 2.876 54.946 52.037 0.056 0.000 0.615 171 A CB -0.806 18.222 19.000 0.047 0.000 0.838 171 A HN -0.185 7.970 8.150 0.024 0.010 0.444 172 V N -0.550 119.390 119.914 0.044 0.000 2.332 172 V HA -0.390 nan 4.120 nan 0.000 0.248 172 V C 1.529 177.653 176.094 0.050 0.000 1.055 172 V CA 3.690 66.006 62.300 0.026 0.000 1.038 172 V CB -0.491 31.306 31.823 -0.042 0.000 0.651 172 V HN -0.272 7.930 8.190 0.020 0.000 0.450 173 V N -0.503 119.426 119.914 0.026 0.000 2.332 173 V HA -0.544 nan 4.120 nan 0.000 0.248 173 V C 1.372 177.515 176.094 0.081 0.000 1.055 173 V CA 4.569 66.885 62.300 0.026 0.000 1.038 173 V CB -0.805 31.021 31.823 0.005 0.000 0.651 173 V HN 0.753 8.843 8.190 0.013 0.108 0.450 174 S N 1.013 116.770 115.700 0.095 0.000 2.356 174 S HA -0.353 nan 4.470 nan 0.000 0.223 174 S C 1.782 176.480 174.600 0.163 0.000 1.032 174 S CA 4.156 62.418 58.200 0.103 0.000 1.005 174 S CB -0.301 62.945 63.200 0.076 0.000 0.867 174 S HN -0.495 7.864 8.310 0.081 0.000 0.449 175 F N 2.729 122.694 119.950 0.025 0.000 2.091 175 F HA -0.367 nan 4.527 nan 0.000 0.299 175 F C 1.062 176.895 175.800 0.056 0.000 1.103 175 F CA 3.014 61.035 58.000 0.034 0.000 1.228 175 F CB 0.010 39.027 39.000 0.028 0.000 0.984 175 F HN -0.465 8.006 8.300 0.285 0.000 0.477 176 L N -1.890 119.590 121.223 0.428 0.000 2.027 176 L HA -0.384 nan 4.340 nan 0.000 0.206 176 L C 2.325 179.349 176.870 0.256 0.000 1.074 176 L CA 2.261 57.296 54.840 0.326 0.000 0.745 176 L CB -1.673 40.465 42.059 0.133 0.000 0.898 176 L HN -0.278 8.139 8.230 0.311 0.000 0.433 177 E N -0.313 119.985 120.200 0.163 0.000 2.253 177 E HA -0.370 nan 4.350 nan 0.000 0.202 177 E C 1.826 178.499 176.600 0.122 0.000 1.014 177 E CA 2.876 59.349 56.400 0.121 0.000 0.823 177 E CB -0.204 29.547 29.700 0.086 0.000 0.736 177 E HN 0.000 8.340 8.360 0.146 0.108 0.478 178 R N -1.998 118.574 120.500 0.120 0.000 2.072 178 R HA 0.016 nan 4.340 nan 0.000 0.214 178 R C 2.093 178.442 176.300 0.081 0.000 1.168 178 R CA 1.635 57.773 56.100 0.063 0.000 1.020 178 R CB 1.192 31.479 30.300 -0.022 0.000 0.914 178 R HN -0.431 7.781 8.270 0.145 0.145 0.449 179 E N -2.012 118.262 120.200 0.122 0.000 2.444 179 E HA -0.044 nan 4.350 nan 0.000 0.191 179 E C -0.668 176.060 176.600 0.213 0.000 1.041 179 E CA -0.297 56.189 56.400 0.143 0.000 0.883 179 E CB 0.653 30.432 29.700 0.133 0.000 1.024 179 E HN -0.273 8.183 8.360 0.161 0.000 0.470 180 Y N 2.558 122.939 120.300 0.135 0.000 2.544 180 Y HA -0.237 nan 4.550 nan 0.000 0.330 180 Y C -1.185 174.765 175.900 0.083 0.000 1.136 180 Y CA 1.093 59.260 58.100 0.111 0.000 1.417 180 Y CB 0.255 38.773 38.460 0.096 0.000 1.229 180 Y HN -0.393 8.026 8.280 0.335 0.062 0.532 181 K N 9.466 129.477 120.400 -0.648 0.000 2.281 181 K HA 0.089 nan 4.320 nan 0.000 0.272 181 K C 0.427 176.572 176.600 -0.758 0.000 1.048 181 K CA -1.980 54.000 56.287 -0.511 0.000 0.898 181 K CB 0.687 33.052 32.500 -0.226 0.000 1.128 181 K HN 0.088 8.014 8.250 -0.540 0.000 0.460 182 E N 7.401 127.302 120.200 -0.498 0.000 2.223 182 E HA -0.460 nan 4.350 nan 0.000 0.249 182 E C 0.063 176.593 176.600 -0.116 0.000 1.008 182 E CA 2.766 59.023 56.400 -0.238 0.000 0.975 182 E CB 0.133 29.793 29.700 -0.067 0.000 0.901 182 E HN 0.650 8.805 8.360 -0.341 0.000 0.537 183 N N -1.196 117.475 118.700 -0.048 0.000 2.714 183 N HA -0.028 nan 4.740 nan 0.000 0.298 183 N C -1.035 174.497 175.510 0.038 0.000 1.298 183 N CA -0.577 52.490 53.050 0.028 0.000 1.007 183 N CB 0.142 38.651 38.487 0.037 0.000 1.318 183 N HN 0.028 8.374 8.380 -0.056 0.000 0.516 184 L N 3.403 124.629 121.223 0.004 0.000 2.513 184 L HA 0.079 nan 4.340 nan 0.000 0.272 184 L C -1.960 174.941 176.870 0.052 0.000 1.187 184 L CA -1.524 53.319 54.840 0.004 0.000 0.895 184 L CB 0.375 42.411 42.059 -0.038 0.000 1.147 184 L HN -0.554 7.567 8.230 -0.051 0.078 0.483 185 P HA 0.026 nan 4.420 nan 0.000 0.268 185 P C 0.378 177.582 177.300 -0.160 0.000 1.204 185 P CA -0.149 62.943 63.100 -0.013 0.000 0.768 185 P CB 0.672 32.370 31.700 -0.003 0.000 0.842 186 E N 7.031 126.998 120.200 -0.388 0.000 2.119 186 E HA -0.528 nan 4.350 nan 0.000 0.221 186 E C 1.858 178.269 176.600 -0.314 0.000 1.062 186 E CA 4.721 60.679 56.400 -0.737 0.000 0.894 186 E CB 0.033 29.335 29.700 -0.663 0.000 0.785 186 E HN 0.396 8.599 8.360 -0.262 0.000 0.472 187 K N -2.217 118.132 120.400 -0.085 0.000 2.059 187 K HA -0.354 nan 4.320 nan 0.000 0.212 187 K C 2.468 179.136 176.600 0.115 0.000 1.050 187 K CA 3.291 59.649 56.287 0.119 0.000 0.927 187 K CB -0.431 32.143 32.500 0.123 0.000 0.714 187 K HN 0.072 8.275 8.250 -0.079 0.000 0.447 188 E N -1.895 118.319 120.200 0.023 0.000 2.216 188 E HA -0.211 nan 4.350 nan 0.000 0.192 188 E C 2.149 178.747 176.600 -0.004 0.000 0.988 188 E CA 2.335 58.752 56.400 0.028 0.000 0.834 188 E CB -0.126 29.581 29.700 0.013 0.000 0.772 188 E HN -0.326 8.018 8.360 -0.015 0.008 0.479 189 A N 0.791 123.567 122.820 -0.073 0.000 1.858 189 A HA -0.184 nan 4.320 nan 0.000 0.216 189 A C 1.987 179.523 177.584 -0.080 0.000 1.190 189 A CA 3.356 55.353 52.037 -0.067 0.000 0.617 189 A CB -0.723 18.181 19.000 -0.159 0.000 0.827 189 A HN 0.095 8.088 8.150 -0.119 0.086 0.443 190 V N -2.804 117.003 119.914 -0.177 0.000 2.490 190 V HA -0.462 nan 4.120 nan 0.000 0.250 190 V C 1.390 177.401 176.094 -0.139 0.000 1.061 190 V CA 4.058 66.202 62.300 -0.260 0.000 1.064 190 V CB -0.673 30.808 31.823 -0.571 0.000 0.670 190 V HN 0.468 8.524 8.190 -0.223 0.000 0.461 191 T N 3.960 118.518 114.554 0.008 0.000 2.614 191 T HA -0.312 nan 4.350 nan 0.000 0.263 191 T C 1.500 176.205 174.700 0.008 0.000 1.055 191 T CA 5.004 67.155 62.100 0.086 0.000 1.162 191 T CB -0.643 68.304 68.868 0.133 0.000 0.863 191 T HN -0.695 7.470 8.240 0.030 0.094 0.414 192 L N 0.815 122.044 121.223 0.010 0.000 2.089 192 L HA -0.394 nan 4.340 nan 0.000 0.213 192 L C 1.777 178.579 176.870 -0.112 0.000 1.079 192 L CA 3.035 57.873 54.840 -0.004 0.000 0.758 192 L CB -0.636 41.458 42.059 0.058 0.000 0.891 192 L HN 0.176 8.420 8.230 0.024 0.000 0.433 193 G N -1.602 107.144 108.800 -0.090 0.000 2.404 193 G HA2 -0.348 nan 3.960 nan 0.000 0.214 193 G HA3 -0.348 nan 3.960 nan 0.000 0.214 193 G C 0.615 175.409 174.900 -0.176 0.000 1.189 193 G CA 1.853 46.873 45.100 -0.133 0.000 0.789 193 G HN 0.072 8.321 8.290 -0.056 0.008 0.533 194 I N 2.216 122.704 120.570 -0.136 0.000 2.361 194 I HA -0.464 nan 4.170 nan 0.000 0.251 194 I C 1.041 177.087 176.117 -0.118 0.000 1.133 194 I CA 2.812 64.047 61.300 -0.109 0.000 1.413 194 I CB -0.105 37.865 38.000 -0.051 0.000 1.073 194 I HN 0.250 8.388 8.210 -0.120 0.000 0.424 195 K N 0.227 120.542 120.400 -0.142 0.000 2.001 195 K HA -0.374 nan 4.320 nan 0.000 0.208 195 K C 1.678 178.048 176.600 -0.384 0.000 1.048 195 K CA 3.825 60.018 56.287 -0.156 0.000 0.932 195 K CB -0.125 32.328 32.500 -0.079 0.000 0.715 195 K HN 0.266 8.431 8.250 -0.120 0.013 0.437 196 A N -1.063 121.315 122.820 -0.736 0.000 1.908 196 A HA -0.249 nan 4.320 nan 0.000 0.218 196 A C 2.323 179.678 177.584 -0.382 0.000 1.181 196 A CA 2.932 54.374 52.037 -0.992 0.000 0.627 196 A CB -0.824 17.690 19.000 -0.810 0.000 0.818 196 A HN -0.354 7.422 8.150 -0.623 0.000 0.445 197 L N -1.835 119.240 121.223 -0.246 0.000 2.017 197 L HA -0.331 nan 4.340 nan 0.000 0.208 197 L C 1.329 178.147 176.870 -0.087 0.000 1.073 197 L CA 2.867 57.626 54.840 -0.135 0.000 0.745 197 L CB -0.291 41.701 42.059 -0.113 0.000 0.894 197 L HN 0.280 8.172 8.230 -0.263 0.180 0.432 198 K N -1.399 118.952 120.400 -0.081 0.000 1.969 198 K HA -0.528 nan 4.320 nan 0.000 0.223 198 K C 2.189 178.790 176.600 0.001 0.000 1.048 198 K CA 3.837 60.107 56.287 -0.029 0.000 0.983 198 K CB -0.145 32.349 32.500 -0.011 0.000 0.738 198 K HN 0.194 8.198 8.250 -0.111 0.180 0.446 199 S N -1.614 114.107 115.700 0.035 0.000 2.425 199 S HA -0.467 nan 4.470 nan 0.000 0.256 199 S C 1.598 176.243 174.600 0.074 0.000 1.101 199 S CA 3.315 61.578 58.200 0.106 0.000 1.188 199 S CB -0.740 62.624 63.200 0.272 0.000 1.085 199 S HN -0.167 8.151 8.310 0.013 0.000 0.439 200 S N 2.050 117.782 115.700 0.053 0.000 2.557 200 S HA -0.189 nan 4.470 nan 0.000 0.225 200 S C 2.010 176.621 174.600 0.020 0.000 1.092 200 S CA 2.086 60.307 58.200 0.035 0.000 1.310 200 S CB 0.292 63.496 63.200 0.007 0.000 1.147 200 S HN -0.740 7.590 8.310 0.033 0.000 0.402 201 L N -0.489 120.735 121.223 0.002 0.000 2.349 201 L HA -0.126 nan 4.340 nan 0.000 0.220 201 L C 2.171 179.044 176.870 0.005 0.000 1.130 201 L CA 1.541 56.381 54.840 -0.000 0.000 0.791 201 L CB -0.243 41.809 42.059 -0.012 0.000 0.918 201 L HN -0.566 7.658 8.230 -0.010 0.000 0.444 202 E N -1.318 118.889 120.200 0.011 0.000 2.651 202 E HA -0.111 nan 4.350 nan 0.000 0.236 202 E C 1.031 177.643 176.600 0.020 0.000 1.422 202 E CA -0.238 56.171 56.400 0.015 0.000 1.534 202 E CB -2.396 27.314 29.700 0.018 0.000 1.381 202 E HN 0.048 8.362 8.360 0.011 0.053 0.435 203 E N 0.576 120.786 120.200 0.016 0.000 2.158 203 E HA -0.072 nan 4.350 nan 0.000 0.191 203 E C 1.058 177.666 176.600 0.012 0.000 0.982 203 E CA 1.494 57.904 56.400 0.016 0.000 0.823 203 E CB 0.086 29.794 29.700 0.014 0.000 0.766 203 E HN 0.116 8.369 8.360 0.014 0.116 0.468 204 G N 0.579 109.385 108.800 0.010 0.000 3.424 204 G HA2 0.100 nan 3.960 nan 0.000 0.263 204 G HA3 0.100 nan 3.960 nan 0.000 0.263 204 G C -0.926 173.979 174.900 0.008 0.000 1.310 204 G CA -0.639 44.465 45.100 0.007 0.000 1.089 204 G HN -0.541 7.741 8.290 0.009 0.014 0.534 205 E N -0.361 119.846 120.200 0.011 0.000 4.100 205 E HA -0.617 nan 4.350 nan 0.000 0.204 205 E C -0.763 175.843 176.600 0.011 0.000 1.271 205 E CA 2.257 58.664 56.400 0.012 0.000 2.192 205 E CB -1.105 28.602 29.700 0.011 0.000 1.879 205 E HN -0.629 7.635 8.360 0.013 0.104 0.291 206 E N 1.010 121.215 120.200 0.008 0.000 2.383 206 E HA -0.193 nan 4.350 nan 0.000 0.257 206 E C 0.153 176.756 176.600 0.005 0.000 1.079 206 E CA 0.068 56.473 56.400 0.007 0.000 0.934 206 E CB 0.287 29.991 29.700 0.006 0.000 0.978 206 E HN -0.204 8.123 8.360 0.007 0.038 0.462 207 L N 6.957 128.184 121.223 0.006 0.000 2.465 207 L HA -0.190 nan 4.340 nan 0.000 0.224 207 L C -0.845 176.025 176.870 -0.001 0.000 1.145 207 L CA 0.949 55.789 54.840 0.001 0.000 0.834 207 L CB -0.229 41.832 42.059 0.002 0.000 0.944 207 L HN 0.230 8.466 8.230 0.009 0.000 0.451 208 K N -3.602 116.800 120.400 0.004 0.000 1.792 208 K HA -0.360 nan 4.320 nan 0.000 0.412 208 K C -1.571 175.033 176.600 0.006 0.000 1.788 208 K CA 1.050 57.339 56.287 0.003 0.000 0.707 208 K CB -0.594 31.905 32.500 -0.001 0.000 1.113 208 K HN -0.666 7.535 8.250 0.006 0.053 0.728 209 A N 0.492 123.314 122.820 0.004 0.000 2.256 209 A HA 0.463 nan 4.320 nan 0.000 0.317 209 A C -2.675 174.907 177.584 -0.004 0.000 1.318 209 A CA -2.489 49.552 52.037 0.008 0.000 0.894 209 A CB 0.554 19.561 19.000 0.011 0.000 1.165 209 A HN 0.135 8.285 8.150 0.000 0.000 0.525 210 P HA 0.252 nan 4.420 nan 0.000 0.276 210 P C -1.747 175.531 177.300 -0.037 0.000 1.244 210 P CA -0.826 62.254 63.100 -0.033 0.000 0.801 210 P CB 0.855 32.527 31.700 -0.046 0.000 1.006 211 E N 1.136 121.301 120.200 -0.058 0.000 2.165 211 E HA 0.364 nan 4.350 nan 0.000 0.266 211 E C -1.810 174.723 176.600 -0.110 0.000 0.889 211 E CA -1.409 54.955 56.400 -0.060 0.000 0.756 211 E CB 2.946 32.615 29.700 -0.052 0.000 1.131 211 E HN 0.613 8.934 8.360 -0.065 0.000 0.411 212 I N 4.821 125.303 120.570 -0.147 0.000 2.582 212 I HA 0.753 nan 4.170 nan 0.000 0.292 212 I C -2.891 173.063 176.117 -0.272 0.000 1.066 212 I CA -2.279 58.844 61.300 -0.296 0.000 1.053 212 I CB 3.608 41.269 38.000 -0.566 0.000 1.241 212 I HN 0.431 8.587 8.210 -0.090 0.000 0.421 213 A N 6.952 129.665 122.820 -0.178 0.000 2.449 213 A HA 0.974 nan 4.320 nan 0.000 0.302 213 A C -2.808 174.889 177.584 0.188 0.000 1.048 213 A CA -1.256 50.813 52.037 0.054 0.000 0.708 213 A CB 3.496 22.529 19.000 0.054 0.000 1.274 213 A HN 0.828 8.869 8.150 -0.182 0.000 0.410 214 S N 0.441 116.360 115.700 0.364 0.000 2.556 214 S HA 1.031 nan 4.470 nan 0.000 0.271 214 S C -2.006 172.672 174.600 0.130 0.000 1.135 214 S CA -1.195 57.197 58.200 0.319 0.000 0.858 214 S CB 3.479 66.887 63.200 0.346 0.000 1.114 214 S HN 1.032 9.496 8.310 0.432 0.105 0.468 215 I N -0.228 120.236 120.570 -0.177 0.000 2.865 215 I HA 0.501 nan 4.170 nan 0.000 0.302 215 I C -3.057 172.965 176.117 -0.158 0.000 1.140 215 I CA -1.755 59.319 61.300 -0.376 0.000 1.021 215 I CB 3.619 41.000 38.000 -1.031 0.000 1.233 215 I HN 0.053 8.207 8.210 -0.094 0.000 0.427 216 T N 6.519 121.028 114.554 -0.076 0.000 2.893 216 T HA 0.507 nan 4.350 nan 0.000 0.291 216 T C -1.479 173.206 174.700 -0.026 0.000 1.028 216 T CA -2.177 59.908 62.100 -0.024 0.000 0.995 216 T CB 2.288 71.222 68.868 0.111 0.000 1.051 216 T HN 0.148 8.341 8.240 -0.078 0.000 0.470 217 V N 6.498 126.393 119.914 -0.032 0.000 2.752 217 V HA -0.219 nan 4.120 nan 0.000 0.306 217 V C 0.599 176.711 176.094 0.031 0.000 1.099 217 V CA 2.102 64.400 62.300 -0.003 0.000 1.240 217 V CB -0.164 31.651 31.823 -0.012 0.000 0.887 217 V HN 0.591 8.746 8.190 -0.059 0.000 0.499 218 G N 5.808 114.641 108.800 0.055 0.000 2.279 218 G HA2 -0.226 nan 3.960 nan 0.000 0.223 218 G HA3 -0.226 nan 3.960 nan 0.000 0.223 218 G C -1.229 173.741 174.900 0.117 0.000 1.015 218 G CA -0.120 45.020 45.100 0.068 0.000 0.621 218 G HN 0.423 8.750 8.290 0.061 0.000 0.506 219 N N 0.004 118.778 118.700 0.124 0.000 3.278 219 N HA 0.275 nan 4.740 nan 0.000 0.307 219 N C -2.485 173.039 175.510 0.023 0.000 1.551 219 N CA -1.005 52.117 53.050 0.121 0.000 0.794 219 N CB 1.451 39.967 38.487 0.049 0.000 1.770 219 N HN -0.140 8.229 8.380 0.087 0.063 0.612 220 K N -2.355 117.950 120.400 -0.159 0.000 2.107 220 K HA 0.117 nan 4.320 nan 0.000 0.251 220 K C 0.249 176.742 176.600 -0.177 0.000 1.012 220 K CA -0.446 55.597 56.287 -0.407 0.000 0.920 220 K CB 0.906 33.188 32.500 -0.363 0.000 1.033 220 K HN -0.134 8.070 8.250 -0.077 0.000 0.478 221 Y N 0.292 120.473 120.300 -0.198 0.000 2.578 221 Y HA -0.215 nan 4.550 nan 0.000 0.339 221 Y C -0.193 175.696 175.900 -0.019 0.000 1.231 221 Y CA 2.198 60.261 58.100 -0.063 0.000 1.461 221 Y CB 0.698 39.125 38.460 -0.054 0.000 1.323 221 Y HN -0.174 8.055 8.280 -0.084 0.000 0.590 222 R N 3.584 124.266 120.500 0.304 0.000 2.561 222 R HA 0.427 nan 4.340 nan 0.000 0.297 222 R C -1.957 174.520 176.300 0.295 0.000 0.969 222 R CA -1.435 54.795 56.100 0.218 0.000 0.879 222 R CB 3.472 33.863 30.300 0.150 0.000 1.178 222 R HN 0.833 9.208 8.270 0.367 0.114 0.445 223 I N 5.647 126.342 120.570 0.208 0.000 2.392 223 I HA 0.265 nan 4.170 nan 0.000 0.295 223 I C -0.447 175.838 176.117 0.279 0.000 0.985 223 I CA -1.287 60.144 61.300 0.218 0.000 1.221 223 I CB 1.493 39.552 38.000 0.099 0.000 1.366 223 I HN 0.263 8.558 8.210 0.142 0.000 0.467 224 Y N 7.136 127.450 120.300 0.022 0.000 2.346 224 Y HA -0.198 nan 4.550 nan 0.000 0.330 224 Y C 0.087 176.003 175.900 0.027 0.000 1.178 224 Y CA -0.420 57.694 58.100 0.024 0.000 1.331 224 Y CB 0.413 38.873 38.460 0.001 0.000 1.253 224 Y HN 0.232 8.792 8.280 0.466 0.000 0.529 225 D N 2.175 122.653 120.400 0.130 0.000 2.312 225 D HA 0.022 nan 4.640 nan 0.000 0.248 225 D C 0.658 177.020 176.300 0.102 0.000 1.086 225 D CA -0.975 53.077 54.000 0.087 0.000 0.948 225 D CB 1.769 42.595 40.800 0.042 0.000 1.162 225 D HN -0.048 8.360 8.370 0.064 0.000 0.446 226 Q N 2.355 122.199 119.800 0.074 0.000 2.124 226 Q HA -0.510 nan 4.340 nan 0.000 0.215 226 Q C 1.753 177.800 176.000 0.078 0.000 1.015 226 Q CA 3.933 59.777 55.803 0.068 0.000 0.890 226 Q CB -0.001 28.763 28.738 0.043 0.000 0.966 226 Q HN 0.672 8.977 8.270 0.058 0.000 0.412 227 E N -2.044 118.193 120.200 0.063 0.000 2.072 227 E HA -0.318 nan 4.350 nan 0.000 0.191 227 E C 2.297 178.949 176.600 0.086 0.000 0.985 227 E CA 2.638 59.071 56.400 0.055 0.000 0.801 227 E CB -0.722 28.994 29.700 0.028 0.000 0.750 227 E HN -0.240 8.249 8.360 0.051 -0.098 0.452 228 E N -0.073 120.194 120.200 0.111 0.000 2.058 228 E HA -0.311 nan 4.350 nan 0.000 0.194 228 E C 2.367 179.210 176.600 0.405 0.000 0.997 228 E CA 2.836 59.349 56.400 0.188 0.000 0.801 228 E CB 0.111 29.873 29.700 0.102 0.000 0.746 228 E HN -0.499 8.093 8.360 0.088 -0.179 0.450 229 V N 0.201 120.329 119.914 0.358 0.000 2.358 229 V HA -0.373 nan 4.120 nan 0.000 0.246 229 V C 1.335 177.607 176.094 0.296 0.000 1.047 229 V CA 3.746 66.263 62.300 0.362 0.000 1.035 229 V CB -0.310 31.625 31.823 0.185 0.000 0.658 229 V HN -0.192 8.157 8.190 0.264 0.000 0.452 230 K N -0.526 119.980 120.400 0.176 0.000 2.281 230 K HA -0.352 nan 4.320 nan 0.000 0.203 230 K C 1.698 178.351 176.600 0.089 0.000 1.046 230 K CA 2.693 59.046 56.287 0.109 0.000 0.938 230 K CB -0.324 32.216 32.500 0.066 0.000 0.737 230 K HN -0.186 8.156 8.250 0.154 0.000 0.458 231 K N -2.165 118.289 120.400 0.090 0.000 2.148 231 K HA -0.190 nan 4.320 nan 0.000 0.204 231 K C 1.454 177.948 176.600 -0.176 0.000 1.050 231 K CA 2.582 58.818 56.287 -0.085 0.000 0.942 231 K CB 0.347 32.724 32.500 -0.203 0.000 0.724 231 K HN -0.470 7.711 8.250 0.156 0.163 0.446 232 F N -2.874 117.099 119.950 0.038 0.000 2.569 232 F HA -0.101 nan 4.527 nan 0.000 0.295 232 F C 0.905 176.712 175.800 0.011 0.000 1.115 232 F CA 0.466 58.482 58.000 0.026 0.000 1.450 232 F CB 0.520 39.541 39.000 0.036 0.000 1.107 232 F HN -0.582 7.878 8.300 0.447 0.108 0.563 233 L N 0.000 121.335 121.223 0.187 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.901 54.840 0.102 0.000 0.813 233 L CB 0.000 42.109 42.059 0.084 0.000 0.961 233 L HN 0.000 8.224 8.230 0.214 0.134 0.502