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_A 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 0.000 174.594 174.700 -0.176 0.000 1.109 13 T CA 0.000 62.033 62.100 -0.111 0.000 1.349 13 T CB 0.000 68.788 68.868 -0.133 0.000 0.612 14 V N -0.765 119.035 119.914 -0.188 0.000 3.181 14 V HA 0.522 nan 4.120 nan 0.000 0.307 14 V C -1.595 174.352 176.094 -0.246 0.000 1.310 14 V CA -2.126 60.030 62.300 -0.239 0.000 1.067 14 V CB 2.624 34.405 31.823 -0.070 0.000 1.081 14 V HN -0.023 8.085 8.190 -0.137 0.000 0.453 15 F N 0.009 119.941 119.950 -0.031 0.000 2.427 15 F HA 0.381 nan 4.527 nan 0.000 0.352 15 F C 0.204 175.998 175.800 -0.009 0.000 1.100 15 F CA -0.472 57.499 58.000 -0.048 0.000 1.191 15 F CB 0.909 39.879 39.000 -0.050 0.000 1.128 15 F HN -0.006 8.317 8.300 0.038 0.000 0.533 16 S N 4.174 119.984 115.700 0.183 0.000 2.614 16 S HA 0.329 nan 4.470 nan 0.000 0.265 16 S C -0.521 174.163 174.600 0.140 0.000 1.303 16 S CA -1.512 56.806 58.200 0.197 0.000 1.000 16 S CB -0.344 62.993 63.200 0.230 0.000 0.935 16 S HN 0.296 8.670 8.310 0.107 0.000 0.551 17 P HA -0.100 nan 4.420 nan 0.000 0.226 17 P C -1.373 175.955 177.300 0.045 0.000 1.146 17 P CA 2.150 65.296 63.100 0.077 0.000 0.773 17 P CB -0.269 31.479 31.700 0.080 0.000 0.772 18 D N -5.837 114.592 120.400 0.049 0.000 2.395 18 D HA -0.047 nan 4.640 nan 0.000 0.213 18 D C 0.601 176.881 176.300 -0.034 0.000 1.110 18 D CA -0.585 53.421 54.000 0.010 0.000 0.835 18 D CB -0.726 40.094 40.800 0.032 0.000 0.965 18 D HN -0.474 7.864 8.370 0.077 0.078 0.505 19 G N 1.573 110.354 108.800 -0.033 0.000 2.248 19 G HA2 -0.494 nan 3.960 nan 0.000 0.252 19 G HA3 -0.494 nan 3.960 nan 0.000 0.252 19 G C -1.435 173.470 174.900 0.009 0.000 1.085 19 G CA 0.296 45.362 45.100 -0.056 0.000 0.845 19 G HN 0.139 8.264 8.290 0.004 0.168 0.494 20 R N -1.883 118.594 120.500 -0.039 0.000 2.673 20 R HA 0.349 nan 4.340 nan 0.000 0.281 20 R C -1.069 175.037 176.300 -0.323 0.000 0.991 20 R CA -1.793 54.172 56.100 -0.226 0.000 0.896 20 R CB 3.339 33.322 30.300 -0.528 0.000 1.201 20 R HN -0.138 8.105 8.270 -0.045 0.000 0.457 21 L N 4.210 125.257 121.223 -0.292 0.000 2.358 21 L HA 0.234 nan 4.340 nan 0.000 0.274 21 L C 0.289 176.946 176.870 -0.354 0.000 1.136 21 L CA -2.262 52.394 54.840 -0.307 0.000 0.970 21 L CB -2.430 39.473 42.059 -0.260 0.000 1.314 21 L HN 0.844 8.942 8.230 -0.220 0.000 0.427 22 F N 4.763 124.555 119.950 -0.263 0.000 2.154 22 F HA -0.540 nan 4.527 nan 0.000 0.301 22 F C 1.731 177.060 175.800 -0.785 0.000 1.087 22 F CA 4.654 62.336 58.000 -0.530 0.000 1.274 22 F CB -0.375 38.313 39.000 -0.520 0.000 1.009 22 F HN -0.391 7.734 8.300 -0.292 0.000 0.485 23 Q N -2.074 117.549 119.800 -0.296 0.000 2.096 23 Q HA -0.340 nan 4.340 nan 0.000 0.204 23 Q C 2.561 178.493 176.000 -0.114 0.000 0.982 23 Q CA 3.181 58.874 55.803 -0.184 0.000 0.850 23 Q CB -0.771 27.929 28.738 -0.063 0.000 0.901 23 Q HN 0.049 8.203 8.270 -0.178 0.009 0.422 24 V N 0.680 120.522 119.914 -0.120 0.000 2.515 24 V HA -0.357 nan 4.120 nan 0.000 0.250 24 V C 1.930 178.004 176.094 -0.033 0.000 1.058 24 V CA 3.299 65.564 62.300 -0.057 0.000 1.064 24 V CB -0.479 31.306 31.823 -0.064 0.000 0.675 24 V HN -0.366 7.728 8.190 -0.160 0.000 0.461 25 E N 0.702 120.847 120.200 -0.091 0.000 2.015 25 E HA -0.321 nan 4.350 nan 0.000 0.191 25 E C 2.453 179.149 176.600 0.160 0.000 0.991 25 E CA 3.072 59.473 56.400 0.003 0.000 0.802 25 E CB -0.663 29.030 29.700 -0.011 0.000 0.759 25 E HN -0.401 7.740 8.360 -0.186 0.107 0.447 26 Y N -1.138 119.219 120.300 0.095 0.000 2.193 26 Y HA -0.377 nan 4.550 nan 0.000 0.285 26 Y C 2.299 178.225 175.900 0.043 0.000 1.166 26 Y CA 0.824 58.965 58.100 0.068 0.000 1.181 26 Y CB -1.542 36.956 38.460 0.064 0.000 0.976 26 Y HN 0.221 8.391 8.280 -0.184 0.000 0.520 27 A N -1.549 121.385 122.820 0.191 0.000 1.858 27 A HA -0.382 nan 4.320 nan 0.000 0.216 27 A C 2.118 179.757 177.584 0.092 0.000 1.190 27 A CA 2.797 54.901 52.037 0.111 0.000 0.617 27 A CB -0.824 18.219 19.000 0.071 0.000 0.827 27 A HN -0.000 8.161 8.150 0.159 0.084 0.443 28 R N -2.083 118.469 120.500 0.085 0.000 2.133 28 R HA -0.461 nan 4.340 nan 0.000 0.247 28 R C 2.647 178.989 176.300 0.070 0.000 1.151 28 R CA 3.413 59.554 56.100 0.068 0.000 0.971 28 R CB -0.407 29.931 30.300 0.063 0.000 0.866 28 R HN -0.315 7.936 8.270 0.083 0.069 0.447 29 E N -1.560 118.698 120.200 0.097 0.000 2.049 29 E HA -0.324 nan 4.350 nan 0.000 0.198 29 E C 2.076 178.706 176.600 0.050 0.000 1.007 29 E CA 2.738 59.184 56.400 0.077 0.000 0.809 29 E CB -0.803 28.951 29.700 0.091 0.000 0.749 29 E HN -0.318 8.031 8.360 0.133 0.090 0.450 30 A N -2.582 120.269 122.820 0.053 0.000 1.948 30 A HA -0.222 nan 4.320 nan 0.000 0.220 30 A C 1.481 179.079 177.584 0.024 0.000 1.177 30 A CA 2.614 54.672 52.037 0.034 0.000 0.636 30 A CB -0.503 18.519 19.000 0.038 0.000 0.815 30 A HN -0.210 7.910 8.150 0.073 0.074 0.449 31 V N -5.774 114.156 119.914 0.027 0.000 2.548 31 V HA -0.163 nan 4.120 nan 0.000 0.249 31 V C 1.997 178.096 176.094 0.007 0.000 1.055 31 V CA 2.477 64.785 62.300 0.014 0.000 1.065 31 V CB -0.527 31.304 31.823 0.013 0.000 0.681 31 V HN -0.660 7.436 8.190 0.038 0.116 0.462 32 K N 0.769 121.178 120.400 0.015 0.000 2.103 32 K HA -0.338 nan 4.320 nan 0.000 0.207 32 K C 2.037 178.640 176.600 0.005 0.000 1.048 32 K CA 3.326 59.619 56.287 0.011 0.000 0.930 32 K CB -0.304 32.208 32.500 0.020 0.000 0.716 32 K HN -0.463 7.710 8.250 0.025 0.092 0.444 33 K N -3.979 116.425 120.400 0.007 0.000 2.569 33 K HA -0.143 nan 4.320 nan 0.000 0.193 33 K C 0.587 177.185 176.600 -0.003 0.000 1.026 33 K CA -0.179 56.110 56.287 0.002 0.000 1.093 33 K CB -0.517 31.985 32.500 0.004 0.000 0.849 33 K HN -0.805 7.441 8.250 0.012 0.011 0.509 34 G N -0.269 108.528 108.800 -0.006 0.000 2.502 34 G HA2 0.168 nan 3.960 nan 0.000 0.305 34 G HA3 0.168 nan 3.960 nan 0.000 0.305 34 G C -1.563 173.326 174.900 -0.019 0.000 1.190 34 G CA -1.773 43.319 45.100 -0.013 0.000 0.933 34 G HN -0.396 7.668 8.290 -0.005 0.223 0.503 35 S N -1.734 113.952 115.700 -0.024 0.000 2.587 35 S HA -0.119 nan 4.470 nan 0.000 0.260 35 S C -0.081 174.497 174.600 -0.036 0.000 1.353 35 S CA 0.532 58.716 58.200 -0.028 0.000 0.995 35 S CB 0.861 64.043 63.200 -0.031 0.000 0.912 35 S HN 0.106 8.401 8.310 -0.024 0.000 0.568 36 T N 1.688 116.219 114.554 -0.039 0.000 2.829 36 T HA 0.544 nan 4.350 nan 0.000 0.282 36 T C -2.100 172.562 174.700 -0.062 0.000 0.990 36 T CA -1.026 61.045 62.100 -0.048 0.000 1.028 36 T CB 1.099 69.943 68.868 -0.040 0.000 0.951 36 T HN 0.279 8.498 8.240 -0.035 0.000 0.460 37 A N 6.084 128.858 122.820 -0.077 0.000 2.606 37 A HA 1.212 nan 4.320 nan 0.000 0.293 37 A C -3.130 174.389 177.584 -0.109 0.000 1.082 37 A CA -1.038 50.944 52.037 -0.092 0.000 0.685 37 A CB 3.416 22.358 19.000 -0.096 0.000 1.284 37 A HN 0.806 8.910 8.150 -0.078 0.000 0.408 38 L N -5.804 115.349 121.223 -0.115 0.000 2.801 38 L HA 0.983 nan 4.340 nan 0.000 0.264 38 L C -1.986 174.815 176.870 -0.115 0.000 1.086 38 L CA -1.337 53.426 54.840 -0.129 0.000 0.920 38 L CB 3.218 45.200 42.059 -0.129 0.000 1.529 38 L HN 1.050 9.214 8.230 -0.110 0.000 0.399 39 G N -4.844 103.886 108.800 -0.117 0.000 2.623 39 G HA2 0.838 nan 3.960 nan 0.000 0.290 39 G HA3 0.838 nan 3.960 nan 0.000 0.290 39 G C -3.252 171.604 174.900 -0.075 0.000 1.437 39 G CA 0.308 45.363 45.100 -0.075 0.000 0.798 39 G HN 0.470 8.673 8.290 -0.145 0.000 0.488 40 M N -5.547 114.045 119.600 -0.014 0.000 2.605 40 M HA 0.582 nan 4.480 nan 0.000 0.281 40 M C -2.368 173.967 176.300 0.058 0.000 1.166 40 M CA -0.031 55.268 55.300 -0.002 0.000 0.875 40 M CB 4.168 36.808 32.600 0.066 0.000 1.732 40 M HN 0.244 8.546 8.290 0.020 0.000 0.504 41 K N -0.256 120.163 120.400 0.031 0.000 2.154 41 K HA 0.682 nan 4.320 nan 0.000 0.264 41 K C -0.389 176.302 176.600 0.152 0.000 1.008 41 K CA 0.660 56.925 56.287 -0.038 0.000 0.937 41 K CB 1.211 33.690 32.500 -0.035 0.000 1.002 41 K HN 0.373 8.623 8.250 -0.001 0.000 0.469 42 F N -1.929 118.070 119.950 0.081 0.000 3.205 42 F HA 0.651 nan 4.527 nan 0.000 0.336 42 F C 0.260 176.080 175.800 0.034 0.000 1.255 42 F CA -2.363 55.676 58.000 0.066 0.000 0.998 42 F CB 0.441 39.467 39.000 0.043 0.000 1.531 42 F HN 0.365 8.320 8.300 -0.575 0.000 0.521 43 A N 1.737 124.948 122.820 0.652 0.000 1.906 43 A HA -0.464 nan 4.320 nan 0.000 0.236 43 A C 0.350 178.037 177.584 0.173 0.000 1.793 43 A CA 2.949 55.209 52.037 0.373 0.000 0.813 43 A CB -0.747 18.488 19.000 0.390 0.000 0.841 43 A HN 0.303 8.872 8.150 0.698 0.000 0.491 44 N N -1.317 117.471 118.700 0.146 0.000 2.547 44 N HA 0.167 nan 4.740 nan 0.000 0.285 44 N C -1.736 173.677 175.510 -0.162 0.000 1.600 44 N CA -1.011 52.033 53.050 -0.010 0.000 0.872 44 N CB 1.046 39.563 38.487 0.049 0.000 1.412 44 N HN 0.082 8.685 8.380 0.373 0.000 0.489 45 G N -1.927 106.537 108.800 -0.560 0.000 2.578 45 G HA2 0.651 nan 3.960 nan 0.000 0.302 45 G HA3 0.651 nan 3.960 nan 0.000 0.302 45 G C -3.744 170.466 174.900 -1.150 0.000 1.243 45 G CA 0.379 45.041 45.100 -0.729 0.000 0.843 45 G HN -0.869 6.980 8.290 -0.735 0.000 0.486 46 V N -1.291 118.088 119.914 -0.892 0.000 3.120 46 V HA 1.008 nan 4.120 nan 0.000 0.303 46 V C -2.536 173.489 176.094 -0.115 0.000 1.238 46 V CA -1.768 60.218 62.300 -0.523 0.000 1.008 46 V CB 3.886 35.570 31.823 -0.232 0.000 1.064 46 V HN 0.032 7.844 8.190 -0.630 0.000 0.434 47 L N 1.434 122.728 121.223 0.119 0.000 2.350 47 L HA 1.195 nan 4.340 nan 0.000 0.260 47 L C -2.709 174.208 176.870 0.079 0.000 1.015 47 L CA -1.800 53.150 54.840 0.183 0.000 0.821 47 L CB 3.875 46.069 42.059 0.224 0.000 1.370 47 L HN 0.388 8.678 8.230 0.101 0.000 0.416 48 L N -0.112 121.137 121.223 0.045 0.000 2.381 48 L HA 1.005 nan 4.340 nan 0.000 0.268 48 L C -2.352 174.462 176.870 -0.093 0.000 0.997 48 L CA -0.943 53.885 54.840 -0.020 0.000 0.818 48 L CB 4.674 46.730 42.059 -0.004 0.000 1.310 48 L HN 0.600 8.867 8.230 0.061 0.000 0.416 49 I N 3.998 124.502 120.570 -0.109 0.000 2.649 49 I HA 0.676 nan 4.170 nan 0.000 0.289 49 I C -3.285 172.766 176.117 -0.110 0.000 1.222 49 I CA -1.365 59.855 61.300 -0.134 0.000 1.046 49 I CB 4.220 42.121 38.000 -0.165 0.000 1.272 49 I HN 0.940 9.091 8.210 -0.098 0.000 0.425 50 S N 7.415 123.056 115.700 -0.098 0.000 2.542 50 S HA 0.623 nan 4.470 nan 0.000 0.293 50 S C -2.226 172.334 174.600 -0.067 0.000 1.089 50 S CA -2.077 56.074 58.200 -0.081 0.000 0.961 50 S CB 2.561 65.715 63.200 -0.076 0.000 1.062 50 S HN 0.984 9.233 8.310 -0.101 0.000 0.483 51 D N 5.008 125.374 120.400 -0.057 0.000 2.336 51 D HA 0.127 nan 4.640 nan 0.000 0.249 51 D C -1.447 174.832 176.300 -0.034 0.000 1.213 51 D CA -1.104 52.871 54.000 -0.042 0.000 0.870 51 D CB 0.889 41.667 40.800 -0.037 0.000 1.076 51 D HN 0.177 8.512 8.370 -0.059 0.000 0.483 52 K N 6.966 127.349 120.400 -0.028 0.000 2.184 52 K HA 0.041 nan 4.320 nan 0.000 0.259 52 K C -1.144 175.448 176.600 -0.014 0.000 1.119 52 K CA -0.900 55.374 56.287 -0.021 0.000 0.991 52 K CB -0.131 32.359 32.500 -0.017 0.000 1.522 52 K HN -0.226 8.008 8.250 -0.027 0.000 0.405 53 K N 4.601 124.992 120.400 -0.014 0.000 2.284 53 K HA 0.074 nan 4.320 nan 0.000 0.287 53 K C -0.942 175.653 176.600 -0.007 0.000 1.081 53 K CA -0.308 55.974 56.287 -0.009 0.000 0.910 53 K CB 0.663 33.157 32.500 -0.010 0.000 1.088 53 K HN -0.376 7.863 8.250 -0.017 0.000 0.478 54 V N 4.000 123.911 119.914 -0.004 0.000 2.850 54 V HA 0.224 nan 4.120 nan 0.000 0.315 54 V C -0.998 175.095 176.094 -0.002 0.000 1.064 54 V CA -1.004 61.294 62.300 -0.003 0.000 0.979 54 V CB 1.337 33.159 31.823 -0.001 0.000 1.039 54 V HN 0.230 8.418 8.190 -0.003 0.000 0.452 55 R N 3.565 124.064 120.500 -0.001 0.000 1.747 55 R HA 0.201 nan 4.340 nan 0.000 0.136 55 R C -0.266 176.034 176.300 0.000 0.000 2.116 55 R CA 0.213 56.313 56.100 -0.001 0.000 1.739 55 R CB 0.578 30.877 30.300 -0.001 0.000 1.333 55 R HN 0.160 8.429 8.270 -0.002 0.000 0.480 56 S N -0.802 114.898 115.700 0.000 0.000 2.576 56 S HA 0.088 nan 4.470 nan 0.000 0.272 56 S C 1.747 176.347 174.600 0.001 0.000 1.352 56 S CA -0.134 58.066 58.200 0.001 0.000 1.021 56 S CB 0.680 63.880 63.200 0.000 0.000 0.887 56 S HN -0.052 8.258 8.310 -0.000 0.000 0.542 57 R N 2.880 123.381 120.500 0.002 0.000 2.193 57 R HA -0.104 nan 4.340 nan 0.000 0.213 57 R C 0.670 176.971 176.300 0.002 0.000 1.055 57 R CA 1.752 57.853 56.100 0.002 0.000 0.995 57 R CB -0.183 30.118 30.300 0.002 0.000 0.893 57 R HN 0.554 8.825 8.270 0.001 0.000 0.459 58 L N -2.334 118.890 121.223 0.002 0.000 2.551 58 L HA -0.105 nan 4.340 nan 0.000 0.228 58 L C 0.158 177.029 176.870 0.001 0.000 1.153 58 L CA 0.361 55.202 54.840 0.001 0.000 0.851 58 L CB -0.290 41.770 42.059 0.001 0.000 0.959 58 L HN -0.204 7.982 8.230 0.001 0.044 0.451 59 I N -1.163 119.408 120.570 0.001 0.000 2.581 59 I HA -0.051 nan 4.170 nan 0.000 0.288 59 I C 1.245 177.363 176.117 0.001 0.000 1.047 59 I CA -0.950 60.351 61.300 0.001 0.000 1.374 59 I CB 0.146 38.146 38.000 -0.000 0.000 1.423 59 I HN -0.953 7.193 8.210 0.001 0.065 0.549 60 E N 7.447 127.648 120.200 0.001 0.000 2.545 60 E HA -0.020 nan 4.350 nan 0.000 0.271 60 E C -0.271 176.330 176.600 0.002 0.000 1.508 60 E CA -0.836 55.565 56.400 0.002 0.000 1.774 60 E CB -1.910 27.791 29.700 0.002 0.000 1.460 60 E HN 0.466 8.827 8.360 0.001 0.000 0.449 61 Q N 0.181 119.982 119.800 0.002 0.000 2.375 61 Q HA -0.637 nan 4.340 nan 0.000 0.443 61 Q C 0.722 176.723 176.000 0.002 0.000 0.608 61 Q CA 2.217 58.021 55.803 0.003 0.000 0.954 61 Q CB -2.321 26.421 28.738 0.005 0.000 2.600 61 Q HN -0.064 8.109 8.270 0.002 0.099 0.974 62 N N 0.856 119.559 118.700 0.004 0.000 2.144 62 N HA -0.399 nan 4.740 nan 0.000 0.195 62 N C 2.075 177.585 175.510 -0.001 0.000 1.006 62 N CA 2.701 55.753 53.050 0.003 0.000 0.880 62 N CB -0.421 38.070 38.487 0.007 0.000 1.018 62 N HN 0.268 8.652 8.380 0.006 0.000 0.443 63 S N 0.710 116.409 115.700 -0.000 0.000 2.423 63 S HA -0.321 nan 4.470 nan 0.000 0.238 63 S C 1.266 175.863 174.600 -0.005 0.000 1.028 63 S CA 3.002 61.201 58.200 -0.002 0.000 1.000 63 S CB 0.029 63.228 63.200 -0.000 0.000 0.797 63 S HN -0.404 7.877 8.310 0.001 0.030 0.487 64 I N 1.389 121.955 120.570 -0.006 0.000 2.571 64 I HA -0.060 nan 4.170 nan 0.000 0.282 64 I C -2.129 173.979 176.117 -0.015 0.000 1.085 64 I CA -1.454 59.840 61.300 -0.010 0.000 1.677 64 I CB -0.522 37.473 38.000 -0.009 0.000 1.460 64 I HN -0.581 7.586 8.210 -0.004 0.041 0.693 65 E N 3.861 124.051 120.200 -0.017 0.000 2.299 65 E HA -0.115 nan 4.350 nan 0.000 0.272 65 E C -0.886 175.693 176.600 -0.035 0.000 1.043 65 E CA 0.252 56.637 56.400 -0.025 0.000 0.895 65 E CB -0.067 29.618 29.700 -0.025 0.000 1.011 65 E HN -0.487 7.780 8.360 -0.014 0.084 0.432 66 K N 3.728 124.102 120.400 -0.043 0.000 2.242 66 K HA 0.042 nan 4.320 nan 0.000 0.200 66 K C 0.224 176.780 176.600 -0.073 0.000 1.050 66 K CA 0.929 57.184 56.287 -0.054 0.000 0.981 66 K CB 1.329 33.797 32.500 -0.053 0.000 0.795 66 K HN 0.060 8.773 8.250 -0.041 -0.488 0.477 67 I N 0.007 120.529 120.570 -0.079 0.000 2.312 67 I HA -0.055 nan 4.170 nan 0.000 0.291 67 I C -0.785 175.268 176.117 -0.107 0.000 1.031 67 I CA -0.111 61.126 61.300 -0.106 0.000 1.293 67 I CB -0.111 37.822 38.000 -0.112 0.000 1.403 67 I HN -0.395 8.136 8.210 -0.068 -0.362 0.484 68 Q N 7.583 127.316 119.800 -0.112 0.000 2.345 68 Q HA 0.364 nan 4.340 nan 0.000 0.268 68 Q C -1.530 174.403 176.000 -0.112 0.000 1.054 68 Q CA -2.040 53.708 55.803 -0.091 0.000 0.835 68 Q CB 3.795 32.500 28.738 -0.055 0.000 1.339 68 Q HN 0.562 8.760 8.270 -0.121 0.000 0.447 69 L N 2.124 123.288 121.223 -0.098 0.000 2.350 69 L HA 0.329 nan 4.340 nan 0.000 0.275 69 L C 0.138 176.997 176.870 -0.018 0.000 1.099 69 L CA 0.071 54.854 54.840 -0.095 0.000 0.808 69 L CB 0.884 42.895 42.059 -0.080 0.000 1.149 69 L HN 0.570 8.755 8.230 -0.076 0.000 0.442 70 I N 1.423 122.004 120.570 0.020 0.000 3.339 70 I HA -0.022 nan 4.170 nan 0.000 0.285 70 I C -0.061 176.088 176.117 0.054 0.000 1.201 70 I CA 1.096 62.427 61.300 0.052 0.000 1.434 70 I CB 1.158 39.216 38.000 0.096 0.000 1.152 70 I HN 0.897 9.117 8.210 0.017 0.000 0.443 71 D N -2.114 118.336 120.400 0.083 0.000 2.728 71 D HA 0.044 nan 4.640 nan 0.000 0.249 71 D C -1.536 174.876 176.300 0.186 0.000 1.225 71 D CA -0.201 53.872 54.000 0.121 0.000 0.748 71 D CB 2.218 43.091 40.800 0.123 0.000 1.326 71 D HN -0.623 7.797 8.370 0.084 0.000 0.426 72 D N 0.949 121.479 120.400 0.217 0.000 2.332 72 D HA -0.316 nan 4.640 nan 0.000 0.209 72 D C 0.845 177.236 176.300 0.150 0.000 0.988 72 D CA 2.934 57.042 54.000 0.179 0.000 0.912 72 D CB -0.070 40.822 40.800 0.153 0.000 0.899 72 D HN 0.489 8.977 8.370 0.198 0.000 0.477 73 Y N -5.637 114.772 120.300 0.181 0.000 2.500 73 Y HA 0.167 nan 4.550 nan 0.000 0.246 73 Y C -1.564 174.508 175.900 0.287 0.000 1.146 73 Y CA -1.531 56.684 58.100 0.193 0.000 1.230 73 Y CB 0.117 38.627 38.460 0.083 0.000 1.214 73 Y HN -0.626 8.258 8.280 0.537 -0.282 0.526 74 V N -1.191 118.993 119.914 0.450 0.000 2.711 74 V HA 0.682 nan 4.120 nan 0.000 0.304 74 V C -2.837 173.369 176.094 0.187 0.000 1.097 74 V CA -1.572 60.958 62.300 0.384 0.000 0.906 74 V CB 3.605 35.580 31.823 0.253 0.000 1.015 74 V HN 0.068 8.371 8.190 0.370 0.109 0.427 75 A N 7.180 130.055 122.820 0.091 0.000 2.435 75 A HA 1.185 nan 4.320 nan 0.000 0.296 75 A C -2.957 174.626 177.584 -0.002 0.000 1.147 75 A CA -2.417 49.525 52.037 -0.158 0.000 0.775 75 A CB 4.192 22.782 19.000 -0.684 0.000 1.340 75 A HN 1.126 9.456 8.150 0.300 0.000 0.427 76 A N -2.070 120.701 122.820 -0.082 0.000 2.572 76 A HA 0.948 nan 4.320 nan 0.000 0.295 76 A C -2.969 174.494 177.584 -0.201 0.000 1.072 76 A CA -0.988 50.941 52.037 -0.180 0.000 0.691 76 A CB 3.759 22.565 19.000 -0.323 0.000 1.291 76 A HN 0.629 8.711 8.150 -0.114 0.000 0.404 77 V N 0.413 120.183 119.914 -0.239 0.000 2.789 77 V HA 0.774 nan 4.120 nan 0.000 0.311 77 V C -2.463 173.507 176.094 -0.207 0.000 1.073 77 V CA -1.772 60.419 62.300 -0.182 0.000 0.921 77 V CB 3.907 35.645 31.823 -0.142 0.000 1.009 77 V HN 0.238 8.245 8.190 -0.304 0.000 0.426 78 T N 8.438 122.900 114.554 -0.152 0.000 2.930 78 T HA 0.739 nan 4.350 nan 0.000 0.290 78 T C -1.997 172.649 174.700 -0.090 0.000 1.052 78 T CA -1.830 60.190 62.100 -0.134 0.000 1.017 78 T CB 1.681 70.480 68.868 -0.116 0.000 1.137 78 T HN 0.186 8.352 8.240 -0.123 0.000 0.511 79 S N 3.392 119.049 115.700 -0.072 0.000 2.603 79 S HA 0.418 nan 4.470 nan 0.000 0.274 79 S C -1.680 172.904 174.600 -0.027 0.000 1.168 79 S CA 0.087 58.258 58.200 -0.048 0.000 0.963 79 S CB 2.231 65.400 63.200 -0.052 0.000 1.078 79 S HN 0.969 9.234 8.310 -0.075 0.000 0.477 80 G N 3.503 112.294 108.800 -0.015 0.000 2.260 80 G HA2 -0.055 nan 3.960 nan 0.000 0.250 80 G HA3 -0.055 nan 3.960 nan 0.000 0.250 80 G C -1.978 172.925 174.900 0.005 0.000 1.340 80 G CA -0.334 44.767 45.100 0.001 0.000 1.056 80 G HN -0.121 8.159 8.290 -0.018 0.000 0.471 81 L N 2.848 124.081 121.223 0.015 0.000 2.597 81 L HA 0.010 nan 4.340 nan 0.000 0.271 81 L C 1.538 178.416 176.870 0.015 0.000 1.157 81 L CA 0.375 55.224 54.840 0.015 0.000 0.928 81 L CB -1.724 40.347 42.059 0.021 0.000 1.216 81 L HN 0.323 8.566 8.230 0.022 0.000 0.481 82 V N 9.171 129.089 119.914 0.007 0.000 2.250 82 V HA -0.483 nan 4.120 nan 0.000 0.250 82 V C 1.250 177.352 176.094 0.014 0.000 1.060 82 V CA 4.074 66.377 62.300 0.004 0.000 1.030 82 V CB -0.170 31.653 31.823 0.000 0.000 0.643 82 V HN 0.492 8.684 8.190 0.004 0.000 0.445 83 A N -2.095 120.735 122.820 0.018 0.000 1.859 83 A HA -0.351 nan 4.320 nan 0.000 0.217 83 A C 1.804 179.416 177.584 0.046 0.000 1.198 83 A CA 3.477 55.530 52.037 0.027 0.000 0.629 83 A CB -0.968 18.045 19.000 0.022 0.000 0.830 83 A HN 0.342 8.501 8.150 0.014 0.000 0.446 84 D N -0.460 119.976 120.400 0.059 0.000 2.133 84 D HA -0.354 nan 4.640 nan 0.000 0.195 84 D C 2.024 178.376 176.300 0.088 0.000 0.997 84 D CA 3.163 57.236 54.000 0.121 0.000 0.840 84 D CB -0.590 40.292 40.800 0.136 0.000 0.947 84 D HN -0.226 8.170 8.370 0.044 0.000 0.452 85 A N -0.502 122.342 122.820 0.040 0.000 1.877 85 A HA -0.274 nan 4.320 nan 0.000 0.216 85 A C 1.783 179.371 177.584 0.007 0.000 1.186 85 A CA 3.007 55.047 52.037 0.005 0.000 0.620 85 A CB -0.543 18.450 19.000 -0.012 0.000 0.822 85 A HN 0.031 8.133 8.150 0.036 0.070 0.443 86 R N -1.214 119.296 120.500 0.017 0.000 2.103 86 R HA -0.354 nan 4.340 nan 0.000 0.234 86 R C 1.882 178.205 176.300 0.038 0.000 1.132 86 R CA 3.424 59.537 56.100 0.022 0.000 0.925 86 R CB 0.079 30.392 30.300 0.023 0.000 0.842 86 R HN -0.216 8.065 8.270 0.018 0.000 0.430 87 V N -0.132 119.814 119.914 0.053 0.000 2.380 87 V HA -0.314 nan 4.120 nan 0.000 0.251 87 V C 1.886 178.016 176.094 0.059 0.000 1.063 87 V CA 3.507 65.850 62.300 0.072 0.000 1.055 87 V CB -0.623 31.262 31.823 0.103 0.000 0.657 87 V HN -0.446 7.777 8.190 0.055 0.000 0.455 88 L N -1.687 119.531 121.223 -0.009 0.000 2.217 88 L HA -0.219 nan 4.340 nan 0.000 0.211 88 L C 1.943 178.861 176.870 0.081 0.000 1.107 88 L CA 2.880 57.672 54.840 -0.079 0.000 0.783 88 L CB -0.301 41.628 42.059 -0.217 0.000 0.919 88 L HN -0.487 7.733 8.230 -0.002 0.009 0.442 89 V N 1.205 121.161 119.914 0.070 0.000 2.244 89 V HA -0.520 nan 4.120 nan 0.000 0.244 89 V C 1.901 178.053 176.094 0.097 0.000 1.042 89 V CA 4.921 67.275 62.300 0.090 0.000 1.006 89 V CB -0.907 30.941 31.823 0.041 0.000 0.641 89 V HN 0.170 8.270 8.190 0.038 0.113 0.446 90 D N 0.016 120.464 120.400 0.080 0.000 2.158 90 D HA -0.337 nan 4.640 nan 0.000 0.197 90 D C 2.057 178.397 176.300 0.067 0.000 0.995 90 D CA 3.384 57.422 54.000 0.064 0.000 0.846 90 D CB -0.398 40.439 40.800 0.062 0.000 0.941 90 D HN -0.255 8.158 8.370 0.071 0.000 0.456 91 F N 0.486 120.429 119.950 -0.011 0.000 2.069 91 F HA -0.459 nan 4.527 nan 0.000 0.298 91 F C 0.647 176.435 175.800 -0.020 0.000 1.113 91 F CA 3.632 61.620 58.000 -0.020 0.000 1.214 91 F CB -0.105 38.864 39.000 -0.052 0.000 0.978 91 F HN -0.369 8.073 8.300 0.242 0.004 0.474 92 A N -1.236 121.583 122.820 -0.001 0.000 1.940 92 A HA -0.405 nan 4.320 nan 0.000 0.219 92 A C 2.196 179.692 177.584 -0.147 0.000 1.176 92 A CA 3.170 55.148 52.037 -0.097 0.000 0.631 92 A CB -0.903 18.157 19.000 0.100 0.000 0.814 92 A HN -0.437 7.777 8.150 0.218 0.067 0.446 93 R N -1.135 119.323 120.500 -0.070 0.000 2.082 93 R HA -0.357 nan 4.340 nan 0.000 0.234 93 R C 2.401 178.637 176.300 -0.106 0.000 1.136 93 R CA 3.552 59.618 56.100 -0.057 0.000 0.935 93 R CB 0.011 30.300 30.300 -0.018 0.000 0.842 93 R HN -0.196 7.988 8.270 -0.014 0.078 0.430 94 I N -3.200 117.281 120.570 -0.147 0.000 2.315 94 I HA -0.361 nan 4.170 nan 0.000 0.248 94 I C 1.337 177.318 176.117 -0.226 0.000 1.117 94 I CA 3.726 64.933 61.300 -0.155 0.000 1.404 94 I CB -0.358 37.559 38.000 -0.138 0.000 1.071 94 I HN -0.092 8.033 8.210 -0.142 0.000 0.419 95 S N 0.869 116.333 115.700 -0.393 0.000 2.383 95 S HA -0.439 nan 4.470 nan 0.000 0.229 95 S C 2.094 176.558 174.600 -0.226 0.000 1.030 95 S CA 3.493 61.445 58.200 -0.413 0.000 1.002 95 S CB -0.247 62.551 63.200 -0.671 0.000 0.829 95 S HN 0.331 8.340 8.310 -0.502 0.000 0.467 96 A N 1.334 124.045 122.820 -0.182 0.000 1.858 96 A HA -0.264 nan 4.320 nan 0.000 0.216 96 A C 2.241 179.780 177.584 -0.076 0.000 1.190 96 A CA 3.141 55.111 52.037 -0.111 0.000 0.617 96 A CB -0.960 17.995 19.000 -0.075 0.000 0.827 96 A HN 0.285 8.109 8.150 -0.198 0.207 0.443 97 Q N -1.793 117.964 119.800 -0.071 0.000 2.112 97 Q HA -0.430 nan 4.340 nan 0.000 0.206 97 Q C 2.790 178.766 176.000 -0.040 0.000 0.987 97 Q CA 2.730 58.505 55.803 -0.046 0.000 0.858 97 Q CB -0.792 27.919 28.738 -0.045 0.000 0.905 97 Q HN -0.271 7.949 8.270 -0.085 0.000 0.420 98 Q N -0.749 119.015 119.800 -0.060 0.000 2.045 98 Q HA -0.416 nan 4.340 nan 0.000 0.206 98 Q C 2.164 178.167 176.000 0.005 0.000 0.991 98 Q CA 3.370 59.149 55.803 -0.039 0.000 0.851 98 Q CB -0.286 28.415 28.738 -0.062 0.000 0.911 98 Q HN 0.310 8.524 8.270 -0.091 0.001 0.418 99 E N -0.645 119.560 120.200 0.008 0.000 2.110 99 E HA -0.360 nan 4.350 nan 0.000 0.193 99 E C 2.304 178.966 176.600 0.103 0.000 0.988 99 E CA 2.878 59.329 56.400 0.086 0.000 0.804 99 E CB -0.269 29.431 29.700 0.001 0.000 0.745 99 E HN -0.615 7.723 8.360 -0.037 0.000 0.458 100 K N -0.807 119.611 120.400 0.030 0.000 2.026 100 K HA -0.320 nan 4.320 nan 0.000 0.208 100 K C 2.644 179.260 176.600 0.027 0.000 1.048 100 K CA 3.265 59.565 56.287 0.021 0.000 0.929 100 K CB -0.036 32.461 32.500 -0.006 0.000 0.713 100 K HN -0.520 7.651 8.250 -0.000 0.079 0.439 101 V N -1.575 118.344 119.914 0.009 0.000 2.759 101 V HA -0.262 nan 4.120 nan 0.000 0.256 101 V C 1.607 177.685 176.094 -0.027 0.000 1.080 101 V CA 2.778 65.073 62.300 -0.008 0.000 1.101 101 V CB -0.463 31.349 31.823 -0.018 0.000 0.698 101 V HN 0.082 8.275 8.190 0.003 0.000 0.477 102 T N -0.777 113.761 114.554 -0.026 0.000 2.925 102 T HA -0.085 nan 4.350 nan 0.000 0.245 102 T C 1.129 175.706 174.700 -0.204 0.000 1.025 102 T CA 1.807 63.820 62.100 -0.145 0.000 1.149 102 T CB 0.451 69.180 68.868 -0.232 0.000 0.866 102 T HN -0.342 7.887 8.240 0.022 0.024 0.437 103 Y N 0.061 120.341 120.300 -0.034 0.000 2.517 103 Y HA 0.083 nan 4.550 nan 0.000 0.281 103 Y C 1.365 177.245 175.900 -0.034 0.000 1.125 103 Y CA 0.881 58.961 58.100 -0.033 0.000 1.283 103 Y CB 0.690 39.127 38.460 -0.037 0.000 1.042 103 Y HN -0.205 8.212 8.280 0.229 0.000 0.547 104 G N -2.262 106.598 108.800 0.100 0.000 2.199 104 G HA2 -0.422 nan 3.960 nan 0.000 0.254 104 G HA3 -0.422 nan 3.960 nan 0.000 0.254 104 G C -0.657 174.258 174.900 0.025 0.000 0.982 104 G CA -0.038 45.087 45.100 0.042 0.000 0.632 104 G HN -0.038 8.181 8.290 0.090 0.126 0.529 105 S N -1.267 114.456 115.700 0.039 0.000 2.570 105 S HA 0.058 nan 4.470 nan 0.000 0.286 105 S C -1.685 172.888 174.600 -0.044 0.000 1.143 105 S CA -0.318 57.870 58.200 -0.021 0.000 0.921 105 S CB 1.497 64.674 63.200 -0.038 0.000 1.108 105 S HN -0.395 7.897 8.310 0.099 0.077 0.456 106 L N 8.679 129.859 121.223 -0.073 0.000 2.415 106 L HA 0.172 nan 4.340 nan 0.000 0.269 106 L C -1.322 175.486 176.870 -0.102 0.000 1.244 106 L CA -0.439 54.346 54.840 -0.090 0.000 1.113 106 L CB -1.469 40.543 42.059 -0.077 0.000 1.352 106 L HN 0.256 8.436 8.230 -0.083 0.000 0.433 107 V N 6.245 126.089 119.914 -0.117 0.000 2.307 107 V HA -0.085 nan 4.120 nan 0.000 0.245 107 V C -1.075 174.968 176.094 -0.086 0.000 1.045 107 V CA 2.140 64.379 62.300 -0.103 0.000 1.024 107 V CB 0.557 32.311 31.823 -0.114 0.000 0.651 107 V HN -0.112 7.967 8.190 -0.141 0.026 0.449 108 N N -3.142 115.495 118.700 -0.106 0.000 2.479 108 N HA 0.211 nan 4.740 nan 0.000 0.261 108 N C 0.336 175.790 175.510 -0.093 0.000 0.979 108 N CA -1.247 51.756 53.050 -0.079 0.000 0.930 108 N CB 1.154 39.590 38.487 -0.085 0.000 1.172 108 N HN -0.614 7.680 8.380 -0.144 0.000 0.499 109 I N 6.395 126.939 120.570 -0.044 0.000 2.394 109 I HA -0.407 nan 4.170 nan 0.000 0.251 109 I C 0.428 176.418 176.117 -0.211 0.000 1.136 109 I CA 2.550 63.811 61.300 -0.066 0.000 1.425 109 I CB 0.474 38.511 38.000 0.062 0.000 1.079 109 I HN 0.033 8.523 8.210 0.003 -0.278 0.425 110 E N 0.109 120.173 120.200 -0.226 0.000 2.114 110 E HA -0.543 nan 4.350 nan 0.000 0.199 110 E C 1.737 178.063 176.600 -0.455 0.000 1.008 110 E CA 3.798 59.851 56.400 -0.580 0.000 0.810 110 E CB -0.587 28.950 29.700 -0.272 0.000 0.739 110 E HN 0.406 9.008 8.360 -0.059 -0.277 0.456 111 N N -0.847 117.688 118.700 -0.275 0.000 2.120 111 N HA -0.271 nan 4.740 nan 0.000 0.188 111 N C 2.185 177.546 175.510 -0.248 0.000 1.024 111 N CA 3.005 55.919 53.050 -0.226 0.000 0.852 111 N CB 0.036 38.416 38.487 -0.180 0.000 1.003 111 N HN -0.657 7.485 8.380 -0.215 0.109 0.424 112 L N -0.237 120.820 121.223 -0.275 0.000 2.012 112 L HA -0.264 nan 4.340 nan 0.000 0.210 112 L C 1.473 178.092 176.870 -0.419 0.000 1.073 112 L CA 3.102 57.760 54.840 -0.302 0.000 0.748 112 L CB -0.383 41.499 42.059 -0.295 0.000 0.891 112 L HN -0.535 7.445 8.230 -0.255 0.097 0.431 113 V N -0.960 118.601 119.914 -0.589 0.000 2.343 113 V HA -0.544 nan 4.120 nan 0.000 0.247 113 V C 1.574 177.465 176.094 -0.337 0.000 1.051 113 V CA 4.107 66.001 62.300 -0.677 0.000 1.036 113 V CB -0.742 30.668 31.823 -0.689 0.000 0.654 113 V HN -0.426 7.422 8.190 -0.570 0.000 0.451 114 K N -0.571 119.655 120.400 -0.290 0.000 2.044 114 K HA -0.471 nan 4.320 nan 0.000 0.210 114 K C 1.833 178.387 176.600 -0.077 0.000 1.049 114 K CA 4.182 60.375 56.287 -0.157 0.000 0.927 114 K CB -0.442 31.972 32.500 -0.143 0.000 0.713 114 K HN -0.109 7.919 8.250 -0.369 0.000 0.443 115 R N -0.954 119.505 120.500 -0.068 0.000 2.080 115 R HA -0.296 nan 4.340 nan 0.000 0.236 115 R C 2.059 178.447 176.300 0.147 0.000 1.137 115 R CA 3.452 59.580 56.100 0.047 0.000 0.943 115 R CB -0.072 30.256 30.300 0.048 0.000 0.846 115 R HN -0.359 7.833 8.270 -0.129 0.000 0.431 116 V N -0.962 119.036 119.914 0.139 0.000 2.490 116 V HA -0.339 nan 4.120 nan 0.000 0.250 116 V C 1.338 177.430 176.094 -0.002 0.000 1.061 116 V CA 3.012 65.414 62.300 0.170 0.000 1.064 116 V CB -0.661 31.260 31.823 0.163 0.000 0.670 116 V HN -0.582 7.608 8.190 0.000 0.000 0.461 117 A N -0.559 122.260 122.820 -0.001 0.000 1.877 117 A HA -0.364 nan 4.320 nan 0.000 0.216 117 A C 1.751 179.340 177.584 0.009 0.000 1.186 117 A CA 3.594 55.636 52.037 0.008 0.000 0.620 117 A CB -0.839 18.167 19.000 0.009 0.000 0.822 117 A HN 0.597 8.648 8.150 -0.027 0.083 0.443 118 D N -1.170 119.240 120.400 0.016 0.000 2.149 118 D HA -0.322 nan 4.640 nan 0.000 0.198 118 D C 2.623 178.950 176.300 0.045 0.000 0.990 118 D CA 3.348 57.371 54.000 0.040 0.000 0.839 118 D CB -0.668 40.160 40.800 0.048 0.000 0.948 118 D HN 0.080 8.457 8.370 0.012 0.000 0.460 119 Q N -0.413 119.369 119.800 -0.030 0.000 2.045 119 Q HA -0.325 nan 4.340 nan 0.000 0.206 119 Q C 2.540 178.567 176.000 0.046 0.000 0.991 119 Q CA 2.948 58.684 55.803 -0.111 0.000 0.851 119 Q CB -0.154 28.246 28.738 -0.563 0.000 0.911 119 Q HN -0.307 7.861 8.270 -0.036 0.081 0.418 120 M N -1.513 118.062 119.600 -0.041 0.000 2.175 120 M HA -0.335 nan 4.480 nan 0.000 0.264 120 M C 2.449 178.862 176.300 0.187 0.000 1.063 120 M CA 3.646 58.994 55.300 0.079 0.000 1.119 120 M CB -0.127 32.468 32.600 -0.009 0.000 1.377 120 M HN -0.563 7.589 8.290 -0.120 0.066 0.415 121 Q N -0.595 119.280 119.800 0.126 0.000 2.170 121 Q HA -0.301 nan 4.340 nan 0.000 0.203 121 Q C 2.964 179.052 176.000 0.147 0.000 0.976 121 Q CA 3.194 59.063 55.803 0.110 0.000 0.858 121 Q CB -0.511 28.269 28.738 0.071 0.000 0.907 121 Q HN 0.224 8.370 8.270 0.081 0.172 0.433 122 Q N -0.166 119.775 119.800 0.234 0.000 2.061 122 Q HA -0.307 nan 4.340 nan 0.000 0.204 122 Q C 2.048 178.197 176.000 0.249 0.000 0.984 122 Q CA 3.444 59.414 55.803 0.279 0.000 0.846 122 Q CB -0.040 28.878 28.738 0.299 0.000 0.902 122 Q HN -0.178 8.124 8.270 0.234 0.108 0.421 123 Y N -4.656 115.718 120.300 0.123 0.000 2.680 123 Y HA -0.109 nan 4.550 nan 0.000 0.303 123 Y C 1.073 176.974 175.900 0.001 0.000 1.166 123 Y CA 1.316 59.454 58.100 0.063 0.000 1.344 123 Y CB -1.172 37.294 38.460 0.011 0.000 1.002 123 Y HN -0.553 8.207 8.280 0.799 0.000 0.537 124 T N -1.162 113.463 114.554 0.119 0.000 3.023 124 T HA -0.096 nan 4.350 nan 0.000 0.266 124 T C 0.372 175.005 174.700 -0.110 0.000 1.093 124 T CA 2.548 64.647 62.100 -0.000 0.000 1.129 124 T CB -0.080 68.786 68.868 -0.003 0.000 0.899 124 T HN -0.382 7.744 8.240 0.157 0.209 0.491 125 Q N -3.829 115.876 119.800 -0.159 0.000 2.215 125 Q HA 0.068 nan 4.340 nan 0.000 0.257 125 Q C 1.624 177.418 176.000 -0.344 0.000 0.792 125 Q CA 0.217 55.845 55.803 -0.292 0.000 0.958 125 Q CB 1.887 30.406 28.738 -0.366 0.000 1.158 125 Q HN -0.401 7.664 8.270 -0.109 0.139 0.490 126 Y N 3.603 123.839 120.300 -0.107 0.000 3.180 126 Y HA -0.304 nan 4.550 nan 0.000 0.386 126 Y C 0.724 176.551 175.900 -0.121 0.000 1.054 126 Y CA 0.160 58.183 58.100 -0.128 0.000 2.020 126 Y CB -2.583 35.766 38.460 -0.185 0.000 2.171 126 Y HN -0.288 7.908 8.280 -0.140 0.000 0.415 127 G N 2.180 110.974 108.800 -0.010 0.000 2.685 127 G HA2 -0.458 nan 3.960 nan 0.000 0.329 127 G HA3 -0.458 nan 3.960 nan 0.000 0.329 127 G C 0.495 175.389 174.900 -0.011 0.000 1.271 127 G CA -0.266 44.828 45.100 -0.010 0.000 1.003 127 G HN 0.090 8.244 8.290 -0.078 0.089 0.549 128 G N 0.608 109.403 108.800 -0.009 0.000 2.641 128 G HA2 -0.128 nan 3.960 nan 0.000 0.278 128 G HA3 -0.128 nan 3.960 nan 0.000 0.278 128 G C -1.346 173.542 174.900 -0.019 0.000 0.655 128 G CA 0.619 45.711 45.100 -0.013 0.000 2.105 128 G HN 0.007 8.296 8.290 -0.002 0.000 0.558 129 V N 1.621 121.530 119.914 -0.008 0.000 2.915 129 V HA 0.043 nan 4.120 nan 0.000 0.273 129 V C -2.370 173.756 176.094 0.053 0.000 1.538 129 V CA -0.419 61.893 62.300 0.019 0.000 0.946 129 V CB 3.271 35.081 31.823 -0.022 0.000 1.183 129 V HN -0.364 7.782 8.190 -0.005 0.040 0.446 130 R N 6.207 126.728 120.500 0.034 0.000 2.438 130 R HA 0.430 nan 4.340 nan 0.000 0.287 130 R C -1.901 174.376 176.300 -0.040 0.000 1.077 130 R CA -1.295 54.806 56.100 0.001 0.000 1.034 130 R CB 0.699 30.983 30.300 -0.026 0.000 0.993 130 R HN 0.167 8.451 8.270 0.022 0.000 0.459 131 P HA -0.063 nan 4.420 nan 0.000 0.271 131 P C -1.893 175.286 177.300 -0.201 0.000 1.244 131 P CA -0.236 62.831 63.100 -0.055 0.000 0.793 131 P CB 0.623 32.338 31.700 0.024 0.000 0.984 132 Y N -0.897 119.337 120.300 -0.110 0.000 2.531 132 Y HA -0.118 nan 4.550 nan 0.000 0.347 132 Y C 0.888 176.755 175.900 -0.055 0.000 1.024 132 Y CA 0.947 58.973 58.100 -0.125 0.000 1.306 132 Y CB -0.300 38.053 38.460 -0.179 0.000 1.149 132 Y HN 0.230 8.540 8.280 0.050 0.000 0.527 133 G N 5.137 113.980 108.800 0.072 0.000 3.101 133 G HA2 -0.012 nan 3.960 nan 0.000 0.272 133 G HA3 -0.012 nan 3.960 nan 0.000 0.272 133 G C -2.733 172.202 174.900 0.059 0.000 0.801 133 G CA -0.039 45.096 45.100 0.059 0.000 1.978 133 G HN 0.696 9.318 8.290 0.032 -0.314 0.591 134 V N 1.278 121.230 119.914 0.064 0.000 3.167 134 V HA 0.694 nan 4.120 nan 0.000 0.293 134 V C -2.814 173.290 176.094 0.017 0.000 1.379 134 V CA -1.281 61.038 62.300 0.032 0.000 1.019 134 V CB 3.528 35.367 31.823 0.027 0.000 1.115 134 V HN -0.447 7.750 8.190 0.079 0.041 0.442 135 S N 2.285 117.978 115.700 -0.011 0.000 2.570 135 S HA 1.038 nan 4.470 nan 0.000 0.286 135 S C -2.228 172.327 174.600 -0.075 0.000 1.099 135 S CA -1.517 56.669 58.200 -0.023 0.000 0.913 135 S CB 3.631 66.822 63.200 -0.016 0.000 1.085 135 S HN 0.478 8.777 8.310 -0.020 0.000 0.480 136 L N -3.139 118.016 121.223 -0.114 0.000 2.720 136 L HA 1.006 nan 4.340 nan 0.000 0.261 136 L C -2.251 174.436 176.870 -0.304 0.000 1.046 136 L CA -0.581 54.114 54.840 -0.242 0.000 0.886 136 L CB 3.206 45.059 42.059 -0.344 0.000 1.493 136 L HN 0.803 8.993 8.230 -0.067 0.000 0.407 137 I N -6.881 113.445 120.570 -0.407 0.000 2.582 137 I HA 0.778 nan 4.170 nan 0.000 0.292 137 I C -1.896 173.956 176.117 -0.441 0.000 1.066 137 I CA -1.819 59.301 61.300 -0.300 0.000 1.053 137 I CB 3.391 41.293 38.000 -0.164 0.000 1.241 137 I HN 0.689 8.658 8.210 -0.403 0.000 0.421 138 F N 4.777 124.793 119.950 0.109 0.000 2.443 138 F HA 0.832 nan 4.527 nan 0.000 0.335 138 F C -1.474 174.424 175.800 0.163 0.000 1.104 138 F CA -1.981 56.095 58.000 0.127 0.000 1.013 138 F CB 2.851 41.940 39.000 0.147 0.000 1.136 138 F HN 0.385 8.732 8.300 0.261 0.110 0.470 139 A N 1.598 124.599 122.820 0.303 0.000 2.486 139 A HA 0.998 nan 4.320 nan 0.000 0.300 139 A C -2.189 175.595 177.584 0.333 0.000 1.048 139 A CA -1.156 51.034 52.037 0.254 0.000 0.696 139 A CB 3.391 22.501 19.000 0.182 0.000 1.278 139 A HN 1.020 9.344 8.150 0.290 0.000 0.405 140 G N -0.239 108.698 108.800 0.229 0.000 2.313 140 G HA2 0.380 nan 3.960 nan 0.000 0.296 140 G HA3 0.380 nan 3.960 nan 0.000 0.296 140 G C -3.499 171.449 174.900 0.080 0.000 1.356 140 G CA 0.813 46.030 45.100 0.195 0.000 0.833 140 G HN 0.212 8.595 8.290 0.156 0.000 0.552 141 I N 0.273 120.881 120.570 0.064 0.000 2.406 141 I HA 0.767 nan 4.170 nan 0.000 0.290 141 I C -2.444 173.726 176.117 0.088 0.000 0.999 141 I CA -3.151 58.175 61.300 0.044 0.000 1.124 141 I CB 2.037 40.035 38.000 -0.004 0.000 1.289 141 I HN -0.407 7.863 8.210 0.101 0.000 0.441 142 D N 7.818 128.252 120.400 0.056 0.000 2.666 142 D HA 0.372 nan 4.640 nan 0.000 0.252 142 D C 0.154 176.457 176.300 0.005 0.000 1.143 142 D CA -1.048 52.969 54.000 0.028 0.000 1.096 142 D CB 1.239 42.058 40.800 0.032 0.000 1.260 142 D HN 0.503 8.800 8.370 0.049 0.103 0.633 143 Q N -0.977 118.813 119.800 -0.016 0.000 2.181 143 Q HA -0.230 nan 4.340 nan 0.000 0.205 143 Q C 1.490 177.485 176.000 -0.007 0.000 0.980 143 Q CA 2.501 58.291 55.803 -0.021 0.000 0.862 143 Q CB -0.028 28.690 28.738 -0.034 0.000 0.905 143 Q HN -0.030 8.224 8.270 -0.027 0.000 0.429 144 I N -4.402 116.170 120.570 0.003 0.000 2.716 144 I HA -0.099 nan 4.170 nan 0.000 0.259 144 I C 0.467 176.588 176.117 0.006 0.000 1.172 144 I CA 0.768 62.073 61.300 0.009 0.000 1.478 144 I CB 0.893 38.906 38.000 0.022 0.000 1.104 144 I HN -0.162 8.346 8.210 0.008 -0.293 0.439 145 G N -2.804 106.001 108.800 0.009 0.000 2.293 145 G HA2 -0.123 nan 3.960 nan 0.000 0.282 145 G HA3 -0.123 nan 3.960 nan 0.000 0.282 145 G C -3.305 171.590 174.900 -0.010 0.000 1.299 145 G CA -0.371 44.726 45.100 -0.005 0.000 1.018 145 G HN -0.378 8.058 8.290 0.016 -0.137 0.478 146 P HA 0.242 nan 4.420 nan 0.000 0.267 146 P C -1.786 175.482 177.300 -0.054 0.000 1.205 146 P CA 0.297 63.350 63.100 -0.077 0.000 0.765 146 P CB 0.145 31.750 31.700 -0.158 0.000 0.828 147 R N 0.860 121.349 120.500 -0.019 0.000 2.725 147 R HA 0.700 nan 4.340 nan 0.000 0.277 147 R C -2.209 174.056 176.300 -0.058 0.000 0.987 147 R CA -1.355 54.720 56.100 -0.042 0.000 0.901 147 R CB 4.381 34.760 30.300 0.132 0.000 1.207 147 R HN 1.014 9.179 8.270 0.005 0.108 0.463 148 L N 1.859 122.914 121.223 -0.280 0.000 2.406 148 L HA 0.717 nan 4.340 nan 0.000 0.272 148 L C -2.336 174.301 176.870 -0.389 0.000 0.980 148 L CA -0.569 54.161 54.840 -0.182 0.000 0.831 148 L CB 3.200 45.191 42.059 -0.114 0.000 1.253 148 L HN -0.137 7.981 8.230 -0.485 -0.179 0.406 149 F N 5.755 125.817 119.950 0.186 0.000 2.603 149 F HA 0.832 nan 4.527 nan 0.000 0.317 149 F C -1.825 174.093 175.800 0.197 0.000 1.066 149 F CA -1.446 56.700 58.000 0.244 0.000 0.941 149 F CB 4.454 43.605 39.000 0.251 0.000 1.291 149 F HN 1.024 9.513 8.300 0.316 0.000 0.472 150 D N -0.688 119.962 120.400 0.417 0.000 2.547 150 D HA 0.660 nan 4.640 nan 0.000 0.231 150 D C -2.490 173.961 176.300 0.252 0.000 1.099 150 D CA -1.894 52.223 54.000 0.195 0.000 0.901 150 D CB 3.696 44.484 40.800 -0.019 0.000 1.478 150 D HN 0.220 8.919 8.370 0.549 0.000 0.471 151 C N -0.512 118.878 119.300 0.150 0.000 2.782 151 C HA 0.693 nan 4.460 nan 0.000 0.328 151 C C -2.040 172.998 174.990 0.080 0.000 1.145 151 C CA -1.272 57.837 59.018 0.153 0.000 1.358 151 C CB 3.323 31.198 27.740 0.225 0.000 1.841 151 C HN 0.783 9.050 8.230 0.061 0.000 0.477 152 D N 5.220 125.667 120.400 0.077 0.000 2.442 152 D HA 0.571 nan 4.640 nan 0.000 0.254 152 D C -1.346 174.987 176.300 0.054 0.000 1.069 152 D CA -2.738 51.294 54.000 0.054 0.000 1.017 152 D CB -0.277 40.556 40.800 0.055 0.000 1.172 152 D HN -0.022 8.404 8.370 0.094 0.000 0.561 153 P HA -0.150 nan 4.420 nan 0.000 0.223 153 P C -0.620 176.718 177.300 0.063 0.000 1.144 153 P CA 2.153 65.293 63.100 0.065 0.000 0.783 153 P CB -0.160 31.577 31.700 0.062 0.000 0.771 154 A N -5.586 117.263 122.820 0.048 0.000 2.167 154 A HA -0.063 nan 4.320 nan 0.000 0.214 154 A C 0.646 178.259 177.584 0.048 0.000 1.151 154 A CA 0.407 52.467 52.037 0.039 0.000 0.735 154 A CB -0.438 18.578 19.000 0.027 0.000 0.802 154 A HN -0.221 8.147 8.150 0.046 -0.190 0.467 155 G N -3.082 105.752 108.800 0.056 0.000 2.157 155 G HA2 -0.316 nan 3.960 nan 0.000 0.239 155 G HA3 -0.316 nan 3.960 nan 0.000 0.239 155 G C -0.300 174.635 174.900 0.058 0.000 0.982 155 G CA -0.070 45.062 45.100 0.055 0.000 0.650 155 G HN -0.057 8.164 8.290 0.058 0.104 0.527 156 T N 2.507 117.099 114.554 0.064 0.000 2.884 156 T HA 0.080 nan 4.350 nan 0.000 0.298 156 T C -1.373 173.390 174.700 0.104 0.000 0.998 156 T CA 1.348 63.491 62.100 0.072 0.000 1.124 156 T CB 0.859 69.767 68.868 0.067 0.000 0.931 156 T HN -0.019 8.461 8.240 0.061 -0.203 0.531 157 I N 3.816 124.454 120.570 0.113 0.000 2.582 157 I HA 0.578 nan 4.170 nan 0.000 0.292 157 I C -2.402 173.838 176.117 0.204 0.000 1.066 157 I CA -2.040 59.364 61.300 0.172 0.000 1.053 157 I CB 3.139 41.208 38.000 0.114 0.000 1.241 157 I HN 0.073 8.337 8.210 0.090 0.000 0.421 158 N N 7.381 126.268 118.700 0.311 0.000 2.331 158 N HA 0.256 nan 4.740 nan 0.000 0.280 158 N C -2.742 172.920 175.510 0.255 0.000 1.155 158 N CA -0.589 52.582 53.050 0.203 0.000 0.822 158 N CB 4.012 42.490 38.487 -0.014 0.000 1.619 158 N HN 0.059 8.790 8.380 0.397 -0.113 0.476 159 E N 0.987 121.167 120.200 -0.033 0.000 2.216 159 E HA 0.341 nan 4.350 nan 0.000 0.279 159 E C -1.267 175.116 176.600 -0.362 0.000 0.997 159 E CA -0.814 55.375 56.400 -0.352 0.000 0.817 159 E CB 1.499 30.876 29.700 -0.539 0.000 1.096 159 E HN 0.175 8.496 8.360 -0.066 0.000 0.393 160 Y N 4.950 125.079 120.300 -0.284 0.000 2.650 160 Y HA 0.209 nan 4.550 nan 0.000 0.331 160 Y C -0.738 175.031 175.900 -0.218 0.000 1.082 160 Y CA -0.925 57.054 58.100 -0.202 0.000 1.171 160 Y CB 1.972 40.331 38.460 -0.167 0.000 1.326 160 Y HN 0.741 8.875 8.280 -0.063 0.109 0.513 161 K N -1.379 119.001 120.400 -0.033 0.000 2.335 161 K HA -0.002 nan 4.320 nan 0.000 0.195 161 K C -1.254 175.171 176.600 -0.292 0.000 1.058 161 K CA 0.194 56.402 56.287 -0.132 0.000 0.988 161 K CB 1.496 33.917 32.500 -0.131 0.000 0.880 161 K HN 0.256 8.509 8.250 0.006 0.000 0.513 162 A N -5.086 117.575 122.820 -0.265 0.000 2.590 162 A HA 0.413 nan 4.320 nan 0.000 0.296 162 A C -1.897 175.564 177.584 -0.205 0.000 1.050 162 A CA -0.142 51.702 52.037 -0.321 0.000 0.697 162 A CB 1.918 20.511 19.000 -0.679 0.000 1.277 162 A HN -0.731 7.364 8.150 -0.090 0.000 0.411 163 T N -0.236 114.163 114.554 -0.258 0.000 2.686 163 T HA 0.259 nan 4.350 nan 0.000 0.308 163 T C -2.610 171.922 174.700 -0.279 0.000 1.667 163 T CA 0.017 61.904 62.100 -0.355 0.000 0.987 163 T CB 2.139 70.442 68.868 -0.941 0.000 1.652 163 T HN 0.890 8.995 8.240 -0.225 0.000 0.496 164 A N 0.146 122.809 122.820 -0.262 0.000 2.583 164 A HA 1.031 nan 4.320 nan 0.000 0.289 164 A C -2.872 174.610 177.584 -0.170 0.000 1.151 164 A CA -0.997 50.931 52.037 -0.183 0.000 0.695 164 A CB 2.987 21.912 19.000 -0.124 0.000 1.290 164 A HN 0.098 8.071 8.150 -0.296 0.000 0.419 165 I N -2.319 118.176 120.570 -0.124 0.000 3.021 165 I HA 0.250 nan 4.170 nan 0.000 0.305 165 I C -1.732 174.343 176.117 -0.071 0.000 1.434 165 I CA -1.282 59.959 61.300 -0.098 0.000 0.969 165 I CB 4.099 42.030 38.000 -0.114 0.000 1.328 165 I HN 0.692 8.834 8.210 -0.115 0.000 0.486 166 G N 2.922 111.691 108.800 -0.051 0.000 2.445 166 G HA2 -0.369 nan 3.960 nan 0.000 0.212 166 G HA3 -0.369 nan 3.960 nan 0.000 0.212 166 G C 0.045 174.931 174.900 -0.024 0.000 1.217 166 G CA 0.285 45.363 45.100 -0.038 0.000 1.002 166 G HN -0.291 7.972 8.290 -0.045 0.000 0.574 167 S N 3.595 119.283 115.700 -0.020 0.000 2.361 167 S HA -0.154 nan 4.470 nan 0.000 0.214 167 S C 2.395 176.990 174.600 -0.008 0.000 1.034 167 S CA 2.597 60.791 58.200 -0.011 0.000 1.025 167 S CB -0.086 63.108 63.200 -0.010 0.000 0.996 167 S HN 0.053 8.229 8.310 -0.024 0.119 0.422 168 G N 0.068 108.861 108.800 -0.012 0.000 3.414 168 G HA2 0.046 nan 3.960 nan 0.000 0.258 168 G HA3 0.046 nan 3.960 nan 0.000 0.258 168 G C -0.632 174.263 174.900 -0.009 0.000 1.348 168 G CA -0.726 44.371 45.100 -0.005 0.000 1.319 168 G HN 0.373 8.653 8.290 -0.017 0.000 0.555 169 K N 1.939 122.331 120.400 -0.014 0.000 1.978 169 K HA -0.380 nan 4.320 nan 0.000 0.214 169 K C 0.856 177.455 176.600 -0.002 0.000 1.049 169 K CA 3.920 60.194 56.287 -0.022 0.000 0.939 169 K CB -0.117 32.367 32.500 -0.026 0.000 0.721 169 K HN -0.513 7.633 8.250 -0.013 0.096 0.441 170 D N -1.102 119.304 120.400 0.011 0.000 2.170 170 D HA -0.381 nan 4.640 nan 0.000 0.193 170 D C 1.760 178.082 176.300 0.036 0.000 1.004 170 D CA 3.578 57.592 54.000 0.024 0.000 0.860 170 D CB -0.783 40.032 40.800 0.026 0.000 0.931 170 D HN 0.379 8.754 8.370 0.009 0.000 0.448 171 A N -0.630 122.212 122.820 0.037 0.000 1.828 171 A HA -0.154 nan 4.320 nan 0.000 0.215 171 A C 2.078 179.713 177.584 0.085 0.000 1.203 171 A CA 2.834 54.906 52.037 0.058 0.000 0.614 171 A CB -0.851 18.180 19.000 0.051 0.000 0.844 171 A HN -0.221 7.935 8.150 0.026 0.010 0.445 172 V N -0.450 119.496 119.914 0.053 0.000 2.324 172 V HA -0.408 nan 4.120 nan 0.000 0.250 172 V C 1.540 177.666 176.094 0.053 0.000 1.060 172 V CA 3.666 65.987 62.300 0.035 0.000 1.042 172 V CB -0.503 31.296 31.823 -0.041 0.000 0.650 172 V HN -0.389 7.817 8.190 0.027 0.000 0.450 173 V N -1.171 118.761 119.914 0.030 0.000 2.332 173 V HA -0.495 nan 4.120 nan 0.000 0.248 173 V C 1.290 177.436 176.094 0.087 0.000 1.055 173 V CA 4.716 67.035 62.300 0.032 0.000 1.038 173 V CB -0.881 30.950 31.823 0.013 0.000 0.651 173 V HN 0.725 8.918 8.190 0.017 0.007 0.450 174 S N 0.954 116.716 115.700 0.103 0.000 2.368 174 S HA -0.286 nan 4.470 nan 0.000 0.224 174 S C 1.866 176.571 174.600 0.176 0.000 1.029 174 S CA 3.844 62.111 58.200 0.111 0.000 0.988 174 S CB -0.405 62.844 63.200 0.080 0.000 0.838 174 S HN -0.454 7.817 8.310 0.088 0.091 0.462 175 F N 3.368 123.334 119.950 0.026 0.000 2.069 175 F HA -0.339 nan 4.527 nan 0.000 0.298 175 F C 0.928 176.762 175.800 0.056 0.000 1.113 175 F CA 2.741 60.762 58.000 0.035 0.000 1.214 175 F CB -0.051 38.966 39.000 0.028 0.000 0.978 175 F HN -0.482 7.993 8.300 0.293 0.000 0.474 176 L N -1.535 119.949 121.223 0.435 0.000 1.994 176 L HA -0.439 nan 4.340 nan 0.000 0.208 176 L C 2.386 179.416 176.870 0.266 0.000 1.071 176 L CA 2.576 57.604 54.840 0.312 0.000 0.745 176 L CB -1.722 40.404 42.059 0.111 0.000 0.892 176 L HN -0.212 8.200 8.230 0.304 0.000 0.431 177 E N -0.900 119.404 120.200 0.174 0.000 2.208 177 E HA -0.361 nan 4.350 nan 0.000 0.202 177 E C 1.869 178.550 176.600 0.136 0.000 1.014 177 E CA 2.859 59.336 56.400 0.129 0.000 0.819 177 E CB -0.191 29.565 29.700 0.094 0.000 0.735 177 E HN -0.031 8.311 8.360 0.155 0.110 0.469 178 R N -1.831 118.755 120.500 0.144 0.000 2.051 178 R HA -0.022 nan 4.340 nan 0.000 0.218 178 R C 2.136 178.506 176.300 0.116 0.000 1.188 178 R CA 1.699 57.853 56.100 0.090 0.000 0.992 178 R CB 1.093 31.399 30.300 0.011 0.000 0.883 178 R HN -0.498 7.731 8.270 0.176 0.146 0.444 179 E N -1.939 118.368 120.200 0.177 0.000 2.403 179 E HA -0.063 nan 4.350 nan 0.000 0.188 179 E C -0.848 175.902 176.600 0.250 0.000 1.056 179 E CA -0.213 56.308 56.400 0.201 0.000 0.892 179 E CB 0.357 30.197 29.700 0.233 0.000 1.049 179 E HN 0.039 8.433 8.360 0.235 0.107 0.465 180 Y N 2.221 122.609 120.300 0.146 0.000 2.465 180 Y HA -0.201 nan 4.550 nan 0.000 0.331 180 Y C -1.257 174.691 175.900 0.080 0.000 1.102 180 Y CA 0.953 59.117 58.100 0.107 0.000 1.358 180 Y CB 0.377 38.890 38.460 0.087 0.000 1.213 180 Y HN -0.395 8.025 8.280 0.345 0.067 0.525 181 K N 9.392 129.366 120.400 -0.709 0.000 2.316 181 K HA 0.153 nan 4.320 nan 0.000 0.267 181 K C 0.224 176.340 176.600 -0.807 0.000 1.025 181 K CA -2.117 53.841 56.287 -0.548 0.000 0.896 181 K CB 0.933 33.283 32.500 -0.250 0.000 1.124 181 K HN 0.235 8.102 8.250 -0.638 0.000 0.451 182 E N 7.010 126.896 120.200 -0.524 0.000 2.223 182 E HA -0.478 nan 4.350 nan 0.000 0.249 182 E C 0.540 177.073 176.600 -0.112 0.000 1.008 182 E CA 2.930 59.195 56.400 -0.224 0.000 0.975 182 E CB 0.132 29.804 29.700 -0.046 0.000 0.901 182 E HN 0.656 8.808 8.360 -0.347 0.000 0.537 183 N N -0.867 117.802 118.700 -0.051 0.000 2.758 183 N HA -0.047 nan 4.740 nan 0.000 0.293 183 N C -0.959 174.565 175.510 0.024 0.000 1.273 183 N CA -0.413 52.650 53.050 0.021 0.000 1.022 183 N CB 0.018 38.524 38.487 0.031 0.000 1.334 183 N HN 0.028 8.372 8.380 -0.059 0.000 0.519 184 L N 3.447 124.663 121.223 -0.011 0.000 2.534 184 L HA 0.137 nan 4.340 nan 0.000 0.271 184 L C -2.028 174.852 176.870 0.017 0.000 1.178 184 L CA -1.849 52.980 54.840 -0.018 0.000 0.907 184 L CB 0.408 42.429 42.059 -0.063 0.000 1.164 184 L HN -0.545 7.567 8.230 -0.063 0.080 0.482 185 P HA 0.020 nan 4.420 nan 0.000 0.268 185 P C 0.418 177.563 177.300 -0.259 0.000 1.205 185 P CA -0.201 62.859 63.100 -0.067 0.000 0.771 185 P CB 0.700 32.380 31.700 -0.034 0.000 0.858 186 E N 6.378 126.248 120.200 -0.550 0.000 2.170 186 E HA -0.530 nan 4.350 nan 0.000 0.229 186 E C 1.878 178.234 176.600 -0.406 0.000 1.074 186 E CA 4.719 60.582 56.400 -0.894 0.000 0.930 186 E CB 0.042 29.335 29.700 -0.678 0.000 0.806 186 E HN 0.384 8.499 8.360 -0.409 0.000 0.478 187 K N -2.265 118.046 120.400 -0.148 0.000 2.044 187 K HA -0.347 nan 4.320 nan 0.000 0.210 187 K C 2.470 179.098 176.600 0.047 0.000 1.049 187 K CA 3.345 59.664 56.287 0.054 0.000 0.927 187 K CB -0.429 32.135 32.500 0.105 0.000 0.713 187 K HN 0.063 8.234 8.250 -0.131 0.000 0.443 188 E N -1.687 118.499 120.200 -0.024 0.000 2.152 188 E HA -0.263 nan 4.350 nan 0.000 0.192 188 E C 2.184 178.760 176.600 -0.041 0.000 0.983 188 E CA 2.631 59.025 56.400 -0.009 0.000 0.818 188 E CB -0.175 29.515 29.700 -0.017 0.000 0.758 188 E HN -0.273 8.052 8.360 -0.059 0.000 0.467 189 A N 0.345 123.095 122.820 -0.117 0.000 1.877 189 A HA -0.168 nan 4.320 nan 0.000 0.216 189 A C 2.069 179.588 177.584 -0.108 0.000 1.186 189 A CA 3.262 55.241 52.037 -0.096 0.000 0.620 189 A CB -0.699 18.209 19.000 -0.155 0.000 0.822 189 A HN -0.075 7.889 8.150 -0.177 0.080 0.443 190 V N -2.330 117.460 119.914 -0.208 0.000 2.392 190 V HA -0.489 nan 4.120 nan 0.000 0.249 190 V C 1.334 177.324 176.094 -0.174 0.000 1.059 190 V CA 4.172 66.302 62.300 -0.282 0.000 1.051 190 V CB -0.684 30.804 31.823 -0.558 0.000 0.658 190 V HN 0.527 8.557 8.190 -0.266 0.000 0.455 191 T N 3.898 118.426 114.554 -0.043 0.000 2.595 191 T HA -0.348 nan 4.350 nan 0.000 0.264 191 T C 1.563 176.258 174.700 -0.008 0.000 1.058 191 T CA 5.032 67.165 62.100 0.054 0.000 1.166 191 T CB -0.675 68.264 68.868 0.119 0.000 0.863 191 T HN -0.598 7.550 8.240 -0.025 0.078 0.415 192 L N 0.869 122.086 121.223 -0.010 0.000 2.064 192 L HA -0.434 nan 4.340 nan 0.000 0.216 192 L C 1.589 178.363 176.870 -0.161 0.000 1.077 192 L CA 3.076 57.899 54.840 -0.029 0.000 0.766 192 L CB -0.722 41.351 42.059 0.023 0.000 0.890 192 L HN 0.177 8.408 8.230 0.001 0.000 0.435 193 G N -1.513 107.212 108.800 -0.126 0.000 2.484 193 G HA2 -0.422 nan 3.960 nan 0.000 0.215 193 G HA3 -0.422 nan 3.960 nan 0.000 0.215 193 G C 0.740 175.520 174.900 -0.200 0.000 1.219 193 G CA 1.991 46.990 45.100 -0.167 0.000 0.791 193 G HN 0.013 8.251 8.290 -0.083 0.003 0.550 194 I N 2.211 122.693 120.570 -0.146 0.000 2.315 194 I HA -0.514 nan 4.170 nan 0.000 0.251 194 I C 1.224 177.279 176.117 -0.103 0.000 1.125 194 I CA 2.941 64.176 61.300 -0.108 0.000 1.392 194 I CB -0.118 37.851 38.000 -0.051 0.000 1.065 194 I HN 0.327 8.350 8.210 -0.135 0.106 0.424 195 K N -0.029 120.300 120.400 -0.117 0.000 2.001 195 K HA -0.386 nan 4.320 nan 0.000 0.208 195 K C 1.766 178.208 176.600 -0.265 0.000 1.048 195 K CA 3.741 59.979 56.287 -0.081 0.000 0.932 195 K CB -0.081 32.430 32.500 0.018 0.000 0.715 195 K HN 0.289 8.457 8.250 -0.109 0.017 0.437 196 A N -0.891 121.489 122.820 -0.733 0.000 1.883 196 A HA -0.248 nan 4.320 nan 0.000 0.217 196 A C 2.206 179.578 177.584 -0.353 0.000 1.186 196 A CA 3.011 54.406 52.037 -1.071 0.000 0.624 196 A CB -0.777 17.592 19.000 -1.052 0.000 0.822 196 A HN 0.099 7.681 8.150 -0.661 0.172 0.444 197 L N -1.965 119.116 121.223 -0.236 0.000 2.046 197 L HA -0.351 nan 4.340 nan 0.000 0.208 197 L C 1.400 178.233 176.870 -0.061 0.000 1.077 197 L CA 2.861 57.628 54.840 -0.122 0.000 0.747 197 L CB -0.337 41.656 42.059 -0.109 0.000 0.896 197 L HN 0.271 8.233 8.230 -0.268 0.107 0.432 198 K N -1.341 119.030 120.400 -0.048 0.000 1.965 198 K HA -0.508 nan 4.320 nan 0.000 0.218 198 K C 2.137 178.760 176.600 0.038 0.000 1.048 198 K CA 3.837 60.126 56.287 0.003 0.000 0.960 198 K CB -0.124 32.390 32.500 0.023 0.000 0.732 198 K HN 0.045 8.181 8.250 -0.079 0.067 0.444 199 S N -1.426 114.329 115.700 0.093 0.000 2.407 199 S HA -0.466 nan 4.470 nan 0.000 0.244 199 S C 1.686 176.345 174.600 0.097 0.000 1.077 199 S CA 3.311 61.597 58.200 0.144 0.000 1.159 199 S CB -0.825 62.567 63.200 0.320 0.000 1.045 199 S HN -0.245 8.125 8.310 0.101 0.000 0.438 200 S N 1.998 117.749 115.700 0.085 0.000 2.523 200 S HA -0.189 nan 4.470 nan 0.000 0.226 200 S C 2.061 176.679 174.600 0.031 0.000 1.062 200 S CA 2.092 60.324 58.200 0.053 0.000 1.207 200 S CB 0.308 63.523 63.200 0.025 0.000 1.151 200 S HN -0.709 7.655 8.310 0.086 -0.002 0.408 201 L N -0.428 120.803 121.223 0.013 0.000 2.353 201 L HA -0.108 nan 4.340 nan 0.000 0.220 201 L C 2.299 179.177 176.870 0.012 0.000 1.133 201 L CA 1.548 56.392 54.840 0.007 0.000 0.798 201 L CB -0.275 41.781 42.059 -0.005 0.000 0.922 201 L HN -0.597 7.635 8.230 0.003 0.000 0.445 202 E N -1.137 119.075 120.200 0.020 0.000 2.441 202 E HA -0.128 nan 4.350 nan 0.000 0.210 202 E C 1.174 177.788 176.600 0.024 0.000 1.306 202 E CA -0.218 56.196 56.400 0.022 0.000 1.307 202 E CB -2.348 27.369 29.700 0.028 0.000 1.297 202 E HN 0.179 8.499 8.360 0.024 0.055 0.440 203 E N 0.238 120.450 120.200 0.020 0.000 2.152 203 E HA -0.120 nan 4.350 nan 0.000 0.192 203 E C 0.887 177.495 176.600 0.014 0.000 0.983 203 E CA 1.318 57.729 56.400 0.018 0.000 0.818 203 E CB 0.027 29.737 29.700 0.016 0.000 0.758 203 E HN 0.018 8.272 8.360 0.018 0.117 0.467 204 G N -0.840 107.967 108.800 0.012 0.000 3.496 204 G HA2 0.032 nan 3.960 nan 0.000 0.273 204 G HA3 0.032 nan 3.960 nan 0.000 0.273 204 G C -0.787 174.119 174.900 0.011 0.000 1.279 204 G CA -0.932 44.174 45.100 0.010 0.000 1.041 204 G HN -0.541 7.741 8.290 0.012 0.015 0.539 205 E N -0.283 119.925 120.200 0.014 0.000 4.217 205 E HA -0.647 nan 4.350 nan 0.000 0.199 205 E C -0.984 175.625 176.600 0.015 0.000 1.296 205 E CA 2.336 58.745 56.400 0.015 0.000 2.222 205 E CB -1.249 28.459 29.700 0.013 0.000 1.890 205 E HN -0.382 7.822 8.360 0.016 0.166 0.299 206 E N 1.004 121.211 120.200 0.012 0.000 2.415 206 E HA -0.173 nan 4.350 nan 0.000 0.260 206 E C 0.067 176.673 176.600 0.010 0.000 1.016 206 E CA 0.087 56.494 56.400 0.011 0.000 0.924 206 E CB 0.356 30.062 29.700 0.009 0.000 0.961 206 E HN -0.218 8.111 8.360 0.010 0.037 0.459 207 L N 6.730 127.960 121.223 0.011 0.000 2.395 207 L HA -0.163 nan 4.340 nan 0.000 0.218 207 L C -0.826 176.047 176.870 0.005 0.000 1.130 207 L CA 0.902 55.746 54.840 0.007 0.000 0.826 207 L CB -0.143 41.922 42.059 0.011 0.000 0.941 207 L HN 0.225 8.464 8.230 0.015 0.000 0.451 208 K N -3.748 116.657 120.400 0.008 0.000 1.860 208 K HA -0.355 nan 4.320 nan 0.000 0.320 208 K C -1.651 174.955 176.600 0.011 0.000 1.716 208 K CA 1.010 57.302 56.287 0.008 0.000 0.609 208 K CB -0.708 31.794 32.500 0.003 0.000 0.915 208 K HN -0.633 7.576 8.250 0.011 0.047 0.766 209 A N 0.677 123.503 122.820 0.009 0.000 2.316 209 A HA 0.444 nan 4.320 nan 0.000 0.324 209 A C -2.546 175.040 177.584 0.003 0.000 1.375 209 A CA -2.503 49.542 52.037 0.013 0.000 0.882 209 A CB 0.386 19.396 19.000 0.016 0.000 1.152 209 A HN 0.187 8.340 8.150 0.005 0.000 0.512 210 P HA 0.131 nan 4.420 nan 0.000 0.274 210 P C -1.727 175.555 177.300 -0.029 0.000 1.237 210 P CA -0.673 62.411 63.100 -0.026 0.000 0.793 210 P CB 0.776 32.452 31.700 -0.039 0.000 0.977 211 E N 1.516 121.686 120.200 -0.049 0.000 2.145 211 E HA 0.355 nan 4.350 nan 0.000 0.270 211 E C -1.783 174.759 176.600 -0.096 0.000 0.906 211 E CA -1.340 55.031 56.400 -0.049 0.000 0.761 211 E CB 2.726 32.400 29.700 -0.043 0.000 1.116 211 E HN 0.659 8.876 8.360 -0.057 0.108 0.408 212 I N 4.602 125.097 120.570 -0.125 0.000 2.686 212 I HA 0.810 nan 4.170 nan 0.000 0.295 212 I C -2.866 173.107 176.117 -0.240 0.000 1.114 212 I CA -2.256 58.884 61.300 -0.266 0.000 1.038 212 I CB 3.704 41.402 38.000 -0.503 0.000 1.238 212 I HN 0.381 8.551 8.210 -0.065 0.000 0.420 213 A N 6.004 128.713 122.820 -0.184 0.000 2.587 213 A HA 0.936 nan 4.320 nan 0.000 0.293 213 A C -2.850 174.830 177.584 0.161 0.000 1.087 213 A CA -0.828 51.247 52.037 0.063 0.000 0.692 213 A CB 3.681 22.735 19.000 0.090 0.000 1.291 213 A HN 0.732 8.771 8.150 -0.186 0.000 0.407 214 S N -1.399 114.517 115.700 0.360 0.000 2.588 214 S HA 1.005 nan 4.470 nan 0.000 0.269 214 S C -2.247 172.392 174.600 0.064 0.000 1.157 214 S CA -0.724 57.646 58.200 0.283 0.000 0.824 214 S CB 3.548 66.939 63.200 0.318 0.000 1.126 214 S HN 0.961 9.427 8.310 0.436 0.105 0.464 215 I N -1.174 119.245 120.570 -0.253 0.000 2.894 215 I HA 0.630 nan 4.170 nan 0.000 0.302 215 I C -3.080 172.908 176.117 -0.215 0.000 1.188 215 I CA -1.681 59.357 61.300 -0.435 0.000 1.014 215 I CB 3.735 41.059 38.000 -1.127 0.000 1.242 215 I HN 0.212 8.315 8.210 -0.179 0.000 0.430 216 T N 6.147 120.622 114.554 -0.133 0.000 2.893 216 T HA 0.518 nan 4.350 nan 0.000 0.293 216 T C -1.587 173.074 174.700 -0.066 0.000 1.027 216 T CA -1.983 60.078 62.100 -0.064 0.000 0.988 216 T CB 2.422 71.333 68.868 0.072 0.000 1.043 216 T HN 0.227 8.381 8.240 -0.145 0.000 0.461 217 V N 6.933 126.813 119.914 -0.056 0.000 2.790 217 V HA -0.248 nan 4.120 nan 0.000 0.304 217 V C 0.589 176.689 176.094 0.011 0.000 1.142 217 V CA 2.222 64.512 62.300 -0.017 0.000 1.282 217 V CB 0.008 31.822 31.823 -0.015 0.000 0.877 217 V HN 0.708 8.742 8.190 -0.075 0.110 0.504 218 G N 5.511 114.336 108.800 0.042 0.000 2.254 218 G HA2 -0.229 nan 3.960 nan 0.000 0.225 218 G HA3 -0.229 nan 3.960 nan 0.000 0.225 218 G C -1.211 173.723 174.900 0.057 0.000 1.003 218 G CA -0.121 45.010 45.100 0.051 0.000 0.622 218 G HN 0.446 8.775 8.290 0.066 0.000 0.507 219 N N -0.291 118.414 118.700 0.009 0.000 3.204 219 N HA 0.242 nan 4.740 nan 0.000 0.285 219 N C -1.992 173.347 175.510 -0.285 0.000 1.536 219 N CA -0.977 52.031 53.050 -0.069 0.000 0.832 219 N CB 1.493 39.948 38.487 -0.055 0.000 1.645 219 N HN -0.068 8.238 8.380 -0.013 0.066 0.586 220 K N -2.464 117.701 120.400 -0.393 0.000 2.120 220 K HA 0.084 nan 4.320 nan 0.000 0.245 220 K C 0.031 176.483 176.600 -0.246 0.000 1.024 220 K CA 0.111 56.075 56.287 -0.538 0.000 0.906 220 K CB 0.788 33.050 32.500 -0.397 0.000 1.051 220 K HN -0.031 8.068 8.250 -0.251 0.000 0.491 221 Y N -0.297 119.881 120.300 -0.203 0.000 2.480 221 Y HA -0.155 nan 4.550 nan 0.000 0.338 221 Y C -0.094 175.792 175.900 -0.024 0.000 1.220 221 Y CA 1.986 60.045 58.100 -0.068 0.000 1.430 221 Y CB 0.762 39.200 38.460 -0.036 0.000 1.311 221 Y HN -0.465 7.781 8.280 -0.057 0.000 0.575 222 R N 3.719 124.378 120.500 0.265 0.000 2.476 222 R HA 0.406 nan 4.340 nan 0.000 0.305 222 R C -1.807 174.662 176.300 0.281 0.000 0.965 222 R CA -1.470 54.746 56.100 0.193 0.000 0.867 222 R CB 2.957 33.328 30.300 0.117 0.000 1.176 222 R HN 0.987 9.339 8.270 0.324 0.113 0.447 223 I N 7.309 127.997 120.570 0.196 0.000 2.325 223 I HA 0.062 nan 4.170 nan 0.000 0.291 223 I C -0.413 175.853 176.117 0.248 0.000 1.019 223 I CA -0.722 60.699 61.300 0.203 0.000 1.302 223 I CB 0.639 38.696 38.000 0.096 0.000 1.401 223 I HN 0.358 8.647 8.210 0.132 0.000 0.485 224 Y N 8.618 128.932 120.300 0.023 0.000 2.526 224 Y HA -0.254 nan 4.550 nan 0.000 0.330 224 Y C 0.169 176.086 175.900 0.028 0.000 1.156 224 Y CA 0.168 58.283 58.100 0.024 0.000 1.419 224 Y CB 0.208 38.668 38.460 0.001 0.000 1.250 224 Y HN 0.157 8.734 8.280 0.495 0.000 0.540 225 D N 3.187 123.658 120.400 0.119 0.000 2.313 225 D HA -0.023 nan 4.640 nan 0.000 0.247 225 D C 0.667 177.029 176.300 0.103 0.000 1.094 225 D CA -0.692 53.357 54.000 0.082 0.000 0.925 225 D CB 1.704 42.525 40.800 0.035 0.000 1.188 225 D HN -0.108 8.285 8.370 0.038 0.000 0.430 226 Q N 2.853 122.698 119.800 0.075 0.000 2.124 226 Q HA -0.510 nan 4.340 nan 0.000 0.215 226 Q C 1.752 177.800 176.000 0.080 0.000 1.015 226 Q CA 3.955 59.799 55.803 0.069 0.000 0.890 226 Q CB -0.028 28.736 28.738 0.044 0.000 0.966 226 Q HN 0.666 8.971 8.270 0.059 0.000 0.412 227 E N -2.519 117.719 120.200 0.063 0.000 2.072 227 E HA -0.293 nan 4.350 nan 0.000 0.191 227 E C 2.042 178.695 176.600 0.088 0.000 0.985 227 E CA 2.580 59.013 56.400 0.055 0.000 0.801 227 E CB -0.618 29.099 29.700 0.028 0.000 0.750 227 E HN -0.170 8.316 8.360 0.051 -0.095 0.452 228 E N -0.073 120.196 120.200 0.115 0.000 2.058 228 E HA -0.329 nan 4.350 nan 0.000 0.194 228 E C 2.303 179.165 176.600 0.438 0.000 0.997 228 E CA 2.795 59.316 56.400 0.201 0.000 0.801 228 E CB 0.110 29.876 29.700 0.111 0.000 0.746 228 E HN -0.722 7.900 8.360 0.090 -0.208 0.450 229 V N 0.170 120.314 119.914 0.383 0.000 2.358 229 V HA -0.363 nan 4.120 nan 0.000 0.246 229 V C 1.354 177.641 176.094 0.322 0.000 1.047 229 V CA 3.699 66.233 62.300 0.390 0.000 1.035 229 V CB -0.319 31.622 31.823 0.197 0.000 0.658 229 V HN -0.106 8.251 8.190 0.278 0.000 0.452 230 K N -0.388 120.124 120.400 0.186 0.000 2.281 230 K HA -0.353 nan 4.320 nan 0.000 0.203 230 K C 1.678 178.326 176.600 0.081 0.000 1.046 230 K CA 2.690 59.044 56.287 0.111 0.000 0.938 230 K CB -0.328 32.212 32.500 0.066 0.000 0.737 230 K HN -0.234 8.113 8.250 0.162 0.000 0.458 231 K N -2.027 118.414 120.400 0.068 0.000 2.097 231 K HA -0.197 nan 4.320 nan 0.000 0.205 231 K C 1.502 177.953 176.600 -0.247 0.000 1.050 231 K CA 2.627 58.832 56.287 -0.136 0.000 0.938 231 K CB 0.341 32.673 32.500 -0.279 0.000 0.718 231 K HN -0.449 7.727 8.250 0.144 0.160 0.442 232 F N -3.146 116.826 119.950 0.035 0.000 2.569 232 F HA -0.083 nan 4.527 nan 0.000 0.295 232 F C 0.897 176.704 175.800 0.011 0.000 1.115 232 F CA 0.420 58.434 58.000 0.023 0.000 1.450 232 F CB 0.531 39.547 39.000 0.028 0.000 1.107 232 F HN -0.517 7.910 8.300 0.422 0.126 0.563 233 L N 0.000 121.336 121.223 0.188 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.903 54.840 0.105 0.000 0.813 233 L CB 0.000 42.111 42.059 0.087 0.000 0.961 233 L HN 0.000 8.237 8.230 0.221 0.125 0.502