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_K 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 0.000 174.601 174.700 -0.165 0.000 1.109 13 T CA 0.000 62.040 62.100 -0.100 0.000 1.349 13 T CB 0.000 68.800 68.868 -0.114 0.000 0.612 14 V N -0.289 119.524 119.914 -0.168 0.000 3.181 14 V HA 0.522 nan 4.120 nan 0.000 0.308 14 V C -1.353 174.617 176.094 -0.207 0.000 1.214 14 V CA -2.339 59.837 62.300 -0.206 0.000 1.053 14 V CB 2.543 34.333 31.823 -0.055 0.000 1.069 14 V HN -0.071 8.049 8.190 -0.116 0.000 0.441 15 F N 0.293 120.235 119.950 -0.015 0.000 2.456 15 F HA 0.322 nan 4.527 nan 0.000 0.358 15 F C 0.281 176.087 175.800 0.010 0.000 1.095 15 F CA -0.297 57.687 58.000 -0.027 0.000 1.216 15 F CB 0.798 39.777 39.000 -0.035 0.000 1.125 15 F HN 0.002 8.317 8.300 0.025 0.000 0.549 16 S N 3.945 119.771 115.700 0.210 0.000 2.614 16 S HA 0.322 nan 4.470 nan 0.000 0.265 16 S C -0.661 174.024 174.600 0.143 0.000 1.303 16 S CA -1.476 56.848 58.200 0.207 0.000 1.000 16 S CB -0.116 63.205 63.200 0.201 0.000 0.935 16 S HN 0.534 8.831 8.310 0.156 0.106 0.551 17 P HA -0.059 nan 4.420 nan 0.000 0.236 17 P C -1.462 175.862 177.300 0.041 0.000 1.172 17 P CA 1.635 64.778 63.100 0.073 0.000 0.759 17 P CB -0.421 31.323 31.700 0.073 0.000 0.843 18 D N -5.089 115.335 120.400 0.041 0.000 2.440 18 D HA -0.050 nan 4.640 nan 0.000 0.216 18 D C 0.681 176.957 176.300 -0.040 0.000 1.150 18 D CA -0.598 53.402 54.000 0.000 0.000 0.832 18 D CB -0.382 40.426 40.800 0.013 0.000 0.992 18 D HN -0.740 7.576 8.370 0.067 0.095 0.502 19 G N 1.709 110.490 108.800 -0.031 0.000 2.289 19 G HA2 -0.516 nan 3.960 nan 0.000 0.280 19 G HA3 -0.516 nan 3.960 nan 0.000 0.280 19 G C -1.457 173.461 174.900 0.029 0.000 1.089 19 G CA 0.539 45.605 45.100 -0.057 0.000 0.939 19 G HN 0.356 8.476 8.290 0.005 0.173 0.499 20 R N -2.201 118.305 120.500 0.011 0.000 2.725 20 R HA 0.382 nan 4.340 nan 0.000 0.277 20 R C -1.687 174.484 176.300 -0.215 0.000 0.987 20 R CA -1.813 54.191 56.100 -0.160 0.000 0.901 20 R CB 3.658 33.680 30.300 -0.462 0.000 1.207 20 R HN -0.121 8.222 8.270 0.009 -0.068 0.463 21 L N 2.967 124.047 121.223 -0.238 0.000 2.315 21 L HA 0.309 nan 4.340 nan 0.000 0.278 21 L C 0.338 177.028 176.870 -0.301 0.000 1.088 21 L CA -2.532 52.157 54.840 -0.252 0.000 0.899 21 L CB -1.929 39.996 42.059 -0.223 0.000 1.277 21 L HN 0.765 8.880 8.230 -0.191 0.000 0.431 22 F N 5.092 124.887 119.950 -0.258 0.000 2.120 22 F HA -0.520 nan 4.527 nan 0.000 0.300 22 F C 1.652 176.997 175.800 -0.758 0.000 1.095 22 F CA 4.823 62.507 58.000 -0.528 0.000 1.249 22 F CB -0.222 38.473 39.000 -0.509 0.000 0.995 22 F HN -0.147 8.065 8.300 -0.146 0.000 0.480 23 Q N -2.205 117.443 119.800 -0.254 0.000 2.096 23 Q HA -0.340 nan 4.340 nan 0.000 0.204 23 Q C 2.511 178.456 176.000 -0.091 0.000 0.982 23 Q CA 3.299 59.013 55.803 -0.149 0.000 0.850 23 Q CB -0.747 27.968 28.738 -0.038 0.000 0.901 23 Q HN 0.101 8.283 8.270 -0.136 0.006 0.422 24 V N 0.689 120.541 119.914 -0.103 0.000 2.515 24 V HA -0.341 nan 4.120 nan 0.000 0.250 24 V C 1.959 178.033 176.094 -0.033 0.000 1.058 24 V CA 3.266 65.538 62.300 -0.048 0.000 1.064 24 V CB -0.493 31.297 31.823 -0.055 0.000 0.675 24 V HN -0.424 7.679 8.190 -0.137 0.005 0.461 25 E N 0.633 120.772 120.200 -0.101 0.000 2.028 25 E HA -0.324 nan 4.350 nan 0.000 0.191 25 E C 2.552 179.239 176.600 0.144 0.000 0.988 25 E CA 3.020 59.405 56.400 -0.025 0.000 0.799 25 E CB -0.658 28.992 29.700 -0.083 0.000 0.755 25 E HN -0.254 7.881 8.360 -0.192 0.110 0.447 26 Y N -1.039 119.318 120.300 0.097 0.000 2.165 26 Y HA -0.355 nan 4.550 nan 0.000 0.286 26 Y C 2.211 178.138 175.900 0.044 0.000 1.155 26 Y CA 0.633 58.776 58.100 0.072 0.000 1.164 26 Y CB -1.487 37.015 38.460 0.069 0.000 0.978 26 Y HN 0.288 8.429 8.280 -0.232 0.000 0.513 27 A N -1.785 121.146 122.820 0.185 0.000 1.940 27 A HA -0.405 nan 4.320 nan 0.000 0.219 27 A C 2.236 179.872 177.584 0.086 0.000 1.176 27 A CA 2.944 55.045 52.037 0.107 0.000 0.631 27 A CB -0.916 18.126 19.000 0.070 0.000 0.814 27 A HN 0.286 8.528 8.150 0.156 0.002 0.446 28 R N -3.034 117.517 120.500 0.085 0.000 2.105 28 R HA -0.380 nan 4.340 nan 0.000 0.239 28 R C 2.466 178.807 176.300 0.068 0.000 1.135 28 R CA 3.524 59.664 56.100 0.067 0.000 0.967 28 R CB -0.433 29.904 30.300 0.061 0.000 0.861 28 R HN -0.389 7.849 8.270 0.087 0.085 0.442 29 E N -1.169 119.088 120.200 0.096 0.000 2.049 29 E HA -0.332 nan 4.350 nan 0.000 0.198 29 E C 1.964 178.593 176.600 0.047 0.000 1.007 29 E CA 2.730 59.176 56.400 0.076 0.000 0.809 29 E CB -0.754 28.999 29.700 0.089 0.000 0.749 29 E HN -0.803 7.530 8.360 0.135 0.108 0.450 30 A N -1.569 121.280 122.820 0.049 0.000 1.927 30 A HA -0.282 nan 4.320 nan 0.000 0.220 30 A C 2.075 179.671 177.584 0.020 0.000 1.185 30 A CA 3.214 55.269 52.037 0.029 0.000 0.639 30 A CB -1.115 17.903 19.000 0.031 0.000 0.820 30 A HN -0.363 7.829 8.150 0.070 0.000 0.451 31 V N -4.995 114.934 119.914 0.024 0.000 2.626 31 V HA -0.140 nan 4.120 nan 0.000 0.252 31 V C 1.391 177.488 176.094 0.005 0.000 1.067 31 V CA 2.233 64.540 62.300 0.011 0.000 1.081 31 V CB -0.724 31.106 31.823 0.012 0.000 0.686 31 V HN -0.222 7.881 8.190 0.035 0.108 0.468 32 K N 0.118 120.525 120.400 0.013 0.000 2.211 32 K HA -0.290 nan 4.320 nan 0.000 0.203 32 K C 1.920 178.522 176.600 0.003 0.000 1.050 32 K CA 3.142 59.434 56.287 0.009 0.000 0.945 32 K CB -0.238 32.273 32.500 0.018 0.000 0.732 32 K HN -0.100 8.032 8.250 0.022 0.131 0.451 33 K N -3.157 117.245 120.400 0.004 0.000 2.505 33 K HA -0.098 nan 4.320 nan 0.000 0.192 33 K C 0.226 176.822 176.600 -0.006 0.000 1.025 33 K CA -0.315 55.972 56.287 -0.001 0.000 1.086 33 K CB -0.435 32.065 32.500 0.000 0.000 0.840 33 K HN -0.742 7.390 8.250 0.008 0.123 0.514 34 G N -0.365 108.429 108.800 -0.009 0.000 2.535 34 G HA2 0.125 nan 3.960 nan 0.000 0.303 34 G HA3 0.125 nan 3.960 nan 0.000 0.303 34 G C -1.722 173.166 174.900 -0.021 0.000 1.237 34 G CA -2.209 42.882 45.100 -0.015 0.000 0.986 34 G HN -0.765 7.327 8.290 -0.008 0.193 0.494 35 S N -2.222 113.463 115.700 -0.026 0.000 2.596 35 S HA -0.043 nan 4.470 nan 0.000 0.260 35 S C -0.138 174.440 174.600 -0.038 0.000 1.336 35 S CA 0.219 58.401 58.200 -0.030 0.000 0.993 35 S CB 0.880 64.060 63.200 -0.033 0.000 0.923 35 S HN 0.073 8.367 8.310 -0.026 0.000 0.567 36 T N 1.411 115.940 114.554 -0.042 0.000 2.867 36 T HA 0.575 nan 4.350 nan 0.000 0.282 36 T C -2.088 172.573 174.700 -0.066 0.000 1.000 36 T CA -1.104 60.965 62.100 -0.051 0.000 1.042 36 T CB 1.173 70.013 68.868 -0.046 0.000 0.973 36 T HN 0.288 8.504 8.240 -0.039 0.000 0.465 37 A N 5.555 128.328 122.820 -0.078 0.000 2.609 37 A HA 1.207 nan 4.320 nan 0.000 0.291 37 A C -3.143 174.377 177.584 -0.106 0.000 1.096 37 A CA -0.990 50.992 52.037 -0.092 0.000 0.684 37 A CB 3.433 22.378 19.000 -0.092 0.000 1.282 37 A HN 0.855 8.958 8.150 -0.078 0.000 0.412 38 L N -6.005 115.151 121.223 -0.112 0.000 2.765 38 L HA 0.963 nan 4.340 nan 0.000 0.263 38 L C -2.058 174.749 176.870 -0.104 0.000 1.068 38 L CA -1.115 53.651 54.840 -0.123 0.000 0.903 38 L CB 3.345 45.327 42.059 -0.128 0.000 1.512 38 L HN 1.022 9.188 8.230 -0.107 0.000 0.404 39 G N -4.426 104.312 108.800 -0.103 0.000 2.673 39 G HA2 0.838 nan 3.960 nan 0.000 0.292 39 G HA3 0.838 nan 3.960 nan 0.000 0.292 39 G C -3.265 171.601 174.900 -0.057 0.000 1.450 39 G CA 0.279 45.346 45.100 -0.055 0.000 0.837 39 G HN 0.524 8.733 8.290 -0.134 0.000 0.505 40 M N -4.227 115.381 119.600 0.012 0.000 2.471 40 M HA 0.712 nan 4.480 nan 0.000 0.284 40 M C -2.157 174.210 176.300 0.112 0.000 1.203 40 M CA -0.365 54.946 55.300 0.019 0.000 0.915 40 M CB 4.300 36.936 32.600 0.061 0.000 1.734 40 M HN 0.400 8.725 8.290 0.058 0.000 0.485 41 K N -0.020 120.423 120.400 0.072 0.000 2.237 41 K HA 0.580 nan 4.320 nan 0.000 0.270 41 K C -0.347 176.376 176.600 0.205 0.000 1.015 41 K CA 0.988 57.290 56.287 0.025 0.000 0.949 41 K CB 0.908 33.410 32.500 0.003 0.000 0.976 41 K HN 0.605 8.864 8.250 0.015 0.000 0.472 42 F N -1.538 118.473 119.950 0.101 0.000 3.117 42 F HA 0.713 nan 4.527 nan 0.000 0.345 42 F C 0.225 176.056 175.800 0.052 0.000 1.278 42 F CA -2.451 55.600 58.000 0.086 0.000 1.035 42 F CB 0.620 39.658 39.000 0.062 0.000 1.531 42 F HN 0.493 8.472 8.300 -0.535 0.000 0.515 43 A N 1.390 124.524 122.820 0.523 0.000 1.901 43 A HA -0.439 nan 4.320 nan 0.000 0.227 43 A C 0.470 178.128 177.584 0.124 0.000 1.551 43 A CA 2.917 55.133 52.037 0.298 0.000 0.769 43 A CB -0.711 18.488 19.000 0.332 0.000 0.845 43 A HN 0.450 8.890 8.150 0.635 0.092 0.481 44 N N -1.386 117.373 118.700 0.099 0.000 2.517 44 N HA 0.183 nan 4.740 nan 0.000 0.285 44 N C -1.705 173.681 175.510 -0.207 0.000 1.528 44 N CA -1.193 51.834 53.050 -0.037 0.000 0.892 44 N CB 0.900 39.410 38.487 0.038 0.000 1.356 44 N HN 0.107 8.672 8.380 0.307 0.000 0.495 45 G N -2.022 106.371 108.800 -0.678 0.000 2.578 45 G HA2 0.620 nan 3.960 nan 0.000 0.302 45 G HA3 0.620 nan 3.960 nan 0.000 0.302 45 G C -3.742 170.350 174.900 -1.346 0.000 1.243 45 G CA 0.321 44.889 45.100 -0.887 0.000 0.843 45 G HN -0.936 6.837 8.290 -0.863 0.000 0.486 46 V N -1.222 118.131 119.914 -0.936 0.000 3.120 46 V HA 1.017 nan 4.120 nan 0.000 0.303 46 V C -2.562 173.573 176.094 0.068 0.000 1.238 46 V CA -1.889 60.151 62.300 -0.433 0.000 1.008 46 V CB 3.843 35.562 31.823 -0.174 0.000 1.064 46 V HN 0.156 7.983 8.190 -0.604 0.000 0.434 47 L N 1.718 123.106 121.223 0.274 0.000 2.371 47 L HA 1.176 nan 4.340 nan 0.000 0.262 47 L C -2.701 174.238 176.870 0.115 0.000 1.006 47 L CA -1.570 53.423 54.840 0.256 0.000 0.818 47 L CB 3.903 46.109 42.059 0.246 0.000 1.354 47 L HN 0.255 8.633 8.230 0.248 0.000 0.415 48 L N 0.063 121.326 121.223 0.068 0.000 2.333 48 L HA 1.026 nan 4.340 nan 0.000 0.269 48 L C -2.112 174.704 176.870 -0.090 0.000 1.010 48 L CA -1.051 53.788 54.840 -0.002 0.000 0.818 48 L CB 4.524 46.595 42.059 0.020 0.000 1.306 48 L HN 0.597 8.877 8.230 0.084 0.000 0.430 49 I N 2.866 123.372 120.570 -0.106 0.000 2.649 49 I HA 0.598 nan 4.170 nan 0.000 0.289 49 I C -3.275 172.774 176.117 -0.112 0.000 1.222 49 I CA -1.002 60.215 61.300 -0.138 0.000 1.046 49 I CB 4.188 42.083 38.000 -0.176 0.000 1.272 49 I HN 0.911 9.066 8.210 -0.091 0.000 0.425 50 S N 7.185 122.824 115.700 -0.102 0.000 2.542 50 S HA 0.619 nan 4.470 nan 0.000 0.293 50 S C -2.270 172.287 174.600 -0.072 0.000 1.089 50 S CA -1.967 56.182 58.200 -0.084 0.000 0.961 50 S CB 2.527 65.681 63.200 -0.077 0.000 1.062 50 S HN 0.975 9.112 8.310 -0.106 0.109 0.483 51 D N 4.981 125.344 120.400 -0.062 0.000 2.339 51 D HA 0.132 nan 4.640 nan 0.000 0.241 51 D C -1.371 174.905 176.300 -0.039 0.000 1.183 51 D CA -1.131 52.840 54.000 -0.049 0.000 0.859 51 D CB 1.076 41.849 40.800 -0.044 0.000 1.067 51 D HN 0.122 8.454 8.370 -0.064 0.000 0.484 52 K N 6.298 126.678 120.400 -0.033 0.000 2.184 52 K HA 0.021 nan 4.320 nan 0.000 0.259 52 K C -1.229 175.361 176.600 -0.017 0.000 1.119 52 K CA -0.856 55.417 56.287 -0.025 0.000 0.991 52 K CB -0.077 32.411 32.500 -0.021 0.000 1.522 52 K HN 0.024 8.254 8.250 -0.033 0.000 0.405 53 K N 4.576 124.965 120.400 -0.018 0.000 2.285 53 K HA 0.096 nan 4.320 nan 0.000 0.286 53 K C -0.979 175.615 176.600 -0.010 0.000 1.072 53 K CA -0.396 55.884 56.287 -0.013 0.000 0.913 53 K CB 0.808 33.300 32.500 -0.013 0.000 1.067 53 K HN -0.373 7.864 8.250 -0.021 0.000 0.479 54 V N 4.022 123.932 119.914 -0.007 0.000 2.732 54 V HA 0.218 nan 4.120 nan 0.000 0.310 54 V C -0.994 175.098 176.094 -0.004 0.000 1.053 54 V CA -1.006 61.291 62.300 -0.005 0.000 0.957 54 V CB 1.347 33.168 31.823 -0.003 0.000 1.018 54 V HN 0.251 8.438 8.190 -0.006 0.000 0.452 55 R N 3.830 124.328 120.500 -0.003 0.000 1.756 55 R HA 0.207 nan 4.340 nan 0.000 0.130 55 R C -0.234 176.065 176.300 -0.002 0.000 2.102 55 R CA 0.222 56.320 56.100 -0.003 0.000 1.775 55 R CB 0.559 30.857 30.300 -0.003 0.000 1.379 55 R HN 0.164 8.431 8.270 -0.004 0.000 0.484 56 S N -0.956 114.744 115.700 -0.002 0.000 2.576 56 S HA 0.114 nan 4.470 nan 0.000 0.272 56 S C 1.738 176.338 174.600 -0.000 0.000 1.352 56 S CA -0.217 57.983 58.200 -0.001 0.000 1.021 56 S CB 0.671 63.871 63.200 -0.001 0.000 0.887 56 S HN -0.051 8.258 8.310 -0.002 0.000 0.542 57 R N 2.461 122.962 120.500 0.000 0.000 2.193 57 R HA -0.106 nan 4.340 nan 0.000 0.213 57 R C 0.734 177.034 176.300 0.001 0.000 1.055 57 R CA 1.767 57.868 56.100 0.001 0.000 0.995 57 R CB -0.193 30.108 30.300 0.001 0.000 0.893 57 R HN 0.559 8.829 8.270 0.000 0.000 0.459 58 L N -2.398 118.826 121.223 0.000 0.000 2.551 58 L HA -0.121 nan 4.340 nan 0.000 0.228 58 L C 0.161 177.031 176.870 0.000 0.000 1.153 58 L CA 0.425 55.266 54.840 0.000 0.000 0.851 58 L CB -0.408 41.651 42.059 0.000 0.000 0.959 58 L HN -0.331 7.854 8.230 0.000 0.045 0.451 59 I N -0.999 119.571 120.570 -0.000 0.000 2.519 59 I HA -0.067 nan 4.170 nan 0.000 0.287 59 I C 1.264 177.381 176.117 0.000 0.000 1.047 59 I CA -0.974 60.326 61.300 -0.000 0.000 1.381 59 I CB 0.027 38.026 38.000 -0.001 0.000 1.417 59 I HN -0.944 7.198 8.210 -0.000 0.067 0.540 60 E N 8.494 128.695 120.200 0.000 0.000 2.705 60 E HA -0.065 nan 4.350 nan 0.000 0.272 60 E C -0.165 176.435 176.600 0.001 0.000 1.528 60 E CA -0.683 55.718 56.400 0.001 0.000 1.750 60 E CB -1.977 27.724 29.700 0.001 0.000 1.439 60 E HN 0.499 8.859 8.360 -0.000 0.000 0.449 61 Q N 0.498 120.299 119.800 0.001 0.000 2.390 61 Q HA -0.650 nan 4.340 nan 0.000 0.453 61 Q C 0.680 176.680 176.000 0.001 0.000 0.629 61 Q CA 2.236 58.041 55.803 0.002 0.000 0.939 61 Q CB -2.303 26.438 28.738 0.005 0.000 2.758 61 Q HN 0.290 8.459 8.270 0.001 0.101 0.985 62 N N 0.862 119.564 118.700 0.003 0.000 2.165 62 N HA -0.425 nan 4.740 nan 0.000 0.198 62 N C 2.104 177.613 175.510 -0.002 0.000 0.999 62 N CA 2.738 55.790 53.050 0.002 0.000 0.893 62 N CB -0.425 38.066 38.487 0.006 0.000 1.025 62 N HN 0.273 8.657 8.380 0.006 0.000 0.456 63 S N 0.560 116.259 115.700 -0.001 0.000 2.423 63 S HA -0.326 nan 4.470 nan 0.000 0.238 63 S C 1.328 175.924 174.600 -0.006 0.000 1.028 63 S CA 2.954 61.153 58.200 -0.003 0.000 1.000 63 S CB 0.005 63.204 63.200 -0.001 0.000 0.797 63 S HN -0.440 7.837 8.310 0.000 0.033 0.487 64 I N 1.193 121.759 120.570 -0.007 0.000 2.571 64 I HA -0.054 nan 4.170 nan 0.000 0.282 64 I C -2.107 174.000 176.117 -0.016 0.000 1.085 64 I CA -1.463 59.830 61.300 -0.011 0.000 1.677 64 I CB -0.512 37.482 38.000 -0.010 0.000 1.460 64 I HN -0.452 7.710 8.210 -0.005 0.045 0.693 65 E N 3.382 123.572 120.200 -0.018 0.000 2.324 65 E HA -0.109 nan 4.350 nan 0.000 0.271 65 E C -0.943 175.637 176.600 -0.034 0.000 1.028 65 E CA 0.248 56.633 56.400 -0.025 0.000 0.890 65 E CB 0.201 29.886 29.700 -0.026 0.000 1.004 65 E HN -0.548 7.721 8.360 -0.014 0.081 0.431 66 K N 3.379 123.753 120.400 -0.043 0.000 2.276 66 K HA 0.065 nan 4.320 nan 0.000 0.198 66 K C 0.199 176.757 176.600 -0.071 0.000 1.052 66 K CA 0.824 57.079 56.287 -0.053 0.000 0.984 66 K CB 1.400 33.868 32.500 -0.053 0.000 0.836 66 K HN 0.153 8.932 8.250 -0.041 -0.554 0.490 67 I N 0.227 120.752 120.570 -0.076 0.000 2.312 67 I HA -0.053 nan 4.170 nan 0.000 0.291 67 I C -0.844 175.208 176.117 -0.107 0.000 1.031 67 I CA -0.079 61.160 61.300 -0.101 0.000 1.293 67 I CB -0.254 37.683 38.000 -0.105 0.000 1.403 67 I HN -0.444 8.081 8.210 -0.066 -0.354 0.484 68 Q N 7.557 127.289 119.800 -0.113 0.000 2.337 68 Q HA 0.376 nan 4.340 nan 0.000 0.266 68 Q C -1.430 174.497 176.000 -0.121 0.000 1.023 68 Q CA -2.016 53.729 55.803 -0.096 0.000 0.829 68 Q CB 3.614 32.318 28.738 -0.057 0.000 1.306 68 Q HN 0.629 8.827 8.270 -0.120 0.000 0.449 69 L N 2.488 123.640 121.223 -0.119 0.000 2.395 69 L HA 0.273 nan 4.340 nan 0.000 0.269 69 L C 0.181 177.033 176.870 -0.030 0.000 1.133 69 L CA 0.261 55.026 54.840 -0.125 0.000 0.812 69 L CB 0.778 42.769 42.059 -0.113 0.000 1.125 69 L HN 0.595 8.770 8.230 -0.092 0.000 0.452 70 I N 0.943 121.522 120.570 0.015 0.000 3.939 70 I HA -0.003 nan 4.170 nan 0.000 0.313 70 I C -0.186 175.967 176.117 0.060 0.000 1.274 70 I CA 0.697 62.031 61.300 0.057 0.000 1.301 70 I CB 1.149 39.213 38.000 0.108 0.000 1.105 70 I HN 0.825 8.936 8.210 0.009 0.105 0.427 71 D N -1.728 118.724 120.400 0.086 0.000 2.783 71 D HA 0.039 nan 4.640 nan 0.000 0.253 71 D C -1.487 174.921 176.300 0.180 0.000 1.206 71 D CA -0.216 53.861 54.000 0.128 0.000 0.740 71 D CB 2.141 43.028 40.800 0.144 0.000 1.313 71 D HN -0.670 7.747 8.370 0.079 0.000 0.427 72 D N 1.381 121.899 120.400 0.198 0.000 2.280 72 D HA -0.309 nan 4.640 nan 0.000 0.206 72 D C 0.944 177.274 176.300 0.050 0.000 0.988 72 D CA 3.039 57.101 54.000 0.103 0.000 0.886 72 D CB -0.049 40.763 40.800 0.019 0.000 0.914 72 D HN 0.450 8.936 8.370 0.193 0.000 0.473 73 Y N -5.640 114.782 120.300 0.204 0.000 2.531 73 Y HA 0.166 nan 4.550 nan 0.000 0.249 73 Y C -1.563 174.515 175.900 0.297 0.000 1.168 73 Y CA -1.464 56.758 58.100 0.204 0.000 1.226 73 Y CB -0.502 38.011 38.460 0.088 0.000 1.177 73 Y HN -0.584 8.283 8.280 0.534 -0.266 0.527 74 V N -1.599 118.603 119.914 0.479 0.000 2.817 74 V HA 0.685 nan 4.120 nan 0.000 0.303 74 V C -2.818 173.400 176.094 0.206 0.000 1.151 74 V CA -1.603 60.945 62.300 0.414 0.000 0.929 74 V CB 3.808 35.784 31.823 0.255 0.000 1.030 74 V HN -0.011 8.304 8.190 0.394 0.111 0.427 75 A N 6.689 129.586 122.820 0.129 0.000 2.485 75 A HA 1.160 nan 4.320 nan 0.000 0.292 75 A C -2.992 174.609 177.584 0.027 0.000 1.147 75 A CA -2.222 49.728 52.037 -0.145 0.000 0.750 75 A CB 4.202 22.791 19.000 -0.684 0.000 1.331 75 A HN 0.970 9.331 8.150 0.352 0.000 0.419 76 A N -2.147 120.633 122.820 -0.067 0.000 2.572 76 A HA 0.960 nan 4.320 nan 0.000 0.295 76 A C -2.949 174.521 177.584 -0.191 0.000 1.072 76 A CA -1.231 50.699 52.037 -0.178 0.000 0.691 76 A CB 3.764 22.555 19.000 -0.347 0.000 1.291 76 A HN 0.568 8.654 8.150 -0.107 0.000 0.404 77 V N 0.163 119.941 119.914 -0.227 0.000 2.876 77 V HA 0.786 nan 4.120 nan 0.000 0.312 77 V C -2.481 173.496 176.094 -0.194 0.000 1.085 77 V CA -1.761 60.438 62.300 -0.168 0.000 0.945 77 V CB 3.989 35.734 31.823 -0.130 0.000 1.017 77 V HN 0.066 8.084 8.190 -0.286 0.000 0.428 78 T N 7.977 122.445 114.554 -0.142 0.000 2.901 78 T HA 0.733 nan 4.350 nan 0.000 0.293 78 T C -1.975 172.674 174.700 -0.085 0.000 1.084 78 T CA -1.640 60.384 62.100 -0.127 0.000 1.008 78 T CB 1.717 70.517 68.868 -0.113 0.000 1.170 78 T HN 0.124 8.295 8.240 -0.115 0.000 0.509 79 S N 2.555 118.214 115.700 -0.068 0.000 2.572 79 S HA 0.420 nan 4.470 nan 0.000 0.274 79 S C -1.376 173.208 174.600 -0.028 0.000 1.150 79 S CA -0.028 58.144 58.200 -0.047 0.000 0.944 79 S CB 1.982 65.152 63.200 -0.051 0.000 1.071 79 S HN 0.791 9.058 8.310 -0.072 0.000 0.479 80 G N 4.150 112.940 108.800 -0.017 0.000 2.236 80 G HA2 -0.090 nan 3.960 nan 0.000 0.231 80 G HA3 -0.090 nan 3.960 nan 0.000 0.231 80 G C -2.132 172.767 174.900 -0.001 0.000 1.334 80 G CA -0.319 44.779 45.100 -0.004 0.000 1.137 80 G HN 0.022 8.301 8.290 -0.020 0.000 0.482 81 L N 2.973 124.200 121.223 0.007 0.000 2.638 81 L HA 0.034 nan 4.340 nan 0.000 0.273 81 L C 1.404 178.278 176.870 0.007 0.000 1.147 81 L CA 0.047 54.890 54.840 0.006 0.000 0.941 81 L CB -1.899 40.163 42.059 0.005 0.000 1.251 81 L HN 0.317 8.555 8.230 0.013 0.000 0.479 82 V N 9.097 129.011 119.914 0.001 0.000 2.278 82 V HA -0.476 nan 4.120 nan 0.000 0.251 82 V C 1.307 177.407 176.094 0.010 0.000 1.062 82 V CA 3.915 66.216 62.300 0.001 0.000 1.038 82 V CB -0.116 31.705 31.823 -0.003 0.000 0.646 82 V HN 0.518 8.707 8.190 -0.002 0.000 0.447 83 A N -1.924 120.902 122.820 0.011 0.000 1.851 83 A HA -0.308 nan 4.320 nan 0.000 0.216 83 A C 1.718 179.324 177.584 0.037 0.000 1.195 83 A CA 3.431 55.478 52.037 0.018 0.000 0.622 83 A CB -0.891 18.115 19.000 0.009 0.000 0.831 83 A HN 0.295 8.449 8.150 0.006 0.000 0.444 84 D N -0.151 120.273 120.400 0.041 0.000 2.133 84 D HA -0.413 nan 4.640 nan 0.000 0.192 84 D C 2.046 178.410 176.300 0.106 0.000 1.001 84 D CA 3.235 57.295 54.000 0.100 0.000 0.844 84 D CB -0.614 40.242 40.800 0.094 0.000 0.944 84 D HN -0.283 8.099 8.370 0.021 0.000 0.447 85 A N -0.485 122.367 122.820 0.052 0.000 1.873 85 A HA -0.389 nan 4.320 nan 0.000 0.218 85 A C 1.871 179.470 177.584 0.026 0.000 1.193 85 A CA 3.200 55.249 52.037 0.021 0.000 0.629 85 A CB -0.690 18.307 19.000 -0.004 0.000 0.826 85 A HN 0.386 8.452 8.150 0.039 0.107 0.447 86 R N -1.767 118.751 120.500 0.030 0.000 2.097 86 R HA -0.367 nan 4.340 nan 0.000 0.236 86 R C 1.906 178.240 176.300 0.056 0.000 1.135 86 R CA 3.431 59.551 56.100 0.034 0.000 0.934 86 R CB 0.075 30.393 30.300 0.029 0.000 0.846 86 R HN -0.346 7.940 8.270 0.026 0.000 0.431 87 V N 0.167 120.127 119.914 0.075 0.000 2.324 87 V HA -0.339 nan 4.120 nan 0.000 0.250 87 V C 1.894 178.048 176.094 0.101 0.000 1.060 87 V CA 3.554 65.916 62.300 0.103 0.000 1.042 87 V CB -0.723 31.181 31.823 0.136 0.000 0.650 87 V HN -0.533 7.700 8.190 0.072 0.000 0.450 88 L N -0.949 120.304 121.223 0.049 0.000 2.017 88 L HA -0.348 nan 4.340 nan 0.000 0.208 88 L C 1.887 178.821 176.870 0.107 0.000 1.073 88 L CA 3.373 58.198 54.840 -0.026 0.000 0.745 88 L CB -0.572 41.423 42.059 -0.106 0.000 0.894 88 L HN -0.215 8.051 8.230 0.064 0.003 0.432 89 V N 0.419 120.385 119.914 0.087 0.000 2.255 89 V HA -0.581 nan 4.120 nan 0.000 0.247 89 V C 2.178 178.342 176.094 0.117 0.000 1.051 89 V CA 4.861 67.224 62.300 0.104 0.000 1.018 89 V CB -1.128 30.725 31.823 0.050 0.000 0.641 89 V HN 0.406 8.551 8.190 0.055 0.078 0.445 90 D N 0.024 120.482 120.400 0.097 0.000 2.158 90 D HA -0.337 nan 4.640 nan 0.000 0.197 90 D C 2.037 178.390 176.300 0.088 0.000 0.995 90 D CA 3.271 57.319 54.000 0.079 0.000 0.846 90 D CB -0.463 40.381 40.800 0.072 0.000 0.941 90 D HN -0.123 8.299 8.370 0.087 0.000 0.456 91 F N 0.717 120.669 119.950 0.002 0.000 2.095 91 F HA -0.460 nan 4.527 nan 0.000 0.298 91 F C 0.813 176.607 175.800 -0.011 0.000 1.104 91 F CA 3.570 61.564 58.000 -0.010 0.000 1.232 91 F CB -0.025 38.950 39.000 -0.041 0.000 0.987 91 F HN -0.206 8.251 8.300 0.265 0.002 0.475 92 A N -1.067 121.838 122.820 0.142 0.000 1.940 92 A HA -0.397 nan 4.320 nan 0.000 0.219 92 A C 2.085 179.626 177.584 -0.071 0.000 1.176 92 A CA 3.234 55.292 52.037 0.035 0.000 0.631 92 A CB -0.953 18.167 19.000 0.200 0.000 0.814 92 A HN 0.098 8.352 8.150 0.291 0.071 0.446 93 R N -1.190 119.295 120.500 -0.025 0.000 2.083 93 R HA -0.318 nan 4.340 nan 0.000 0.237 93 R C 2.547 178.797 176.300 -0.083 0.000 1.137 93 R CA 3.528 59.609 56.100 -0.032 0.000 0.951 93 R CB 0.095 30.395 30.300 -0.001 0.000 0.851 93 R HN -0.041 8.159 8.270 0.029 0.087 0.434 94 I N -3.413 117.078 120.570 -0.132 0.000 2.439 94 I HA -0.288 nan 4.170 nan 0.000 0.251 94 I C 1.224 177.214 176.117 -0.213 0.000 1.139 94 I CA 3.487 64.698 61.300 -0.150 0.000 1.438 94 I CB -0.300 37.612 38.000 -0.147 0.000 1.085 94 I HN 0.058 8.191 8.210 -0.127 0.000 0.427 95 S N 1.176 116.670 115.700 -0.343 0.000 2.382 95 S HA -0.439 nan 4.470 nan 0.000 0.228 95 S C 1.999 176.487 174.600 -0.187 0.000 1.027 95 S CA 3.625 61.616 58.200 -0.349 0.000 0.991 95 S CB -0.234 62.657 63.200 -0.515 0.000 0.823 95 S HN 0.012 8.063 8.310 -0.431 0.000 0.469 96 A N 0.892 123.625 122.820 -0.145 0.000 1.883 96 A HA -0.298 nan 4.320 nan 0.000 0.217 96 A C 2.252 179.800 177.584 -0.060 0.000 1.186 96 A CA 3.253 55.239 52.037 -0.085 0.000 0.624 96 A CB -0.951 18.020 19.000 -0.050 0.000 0.822 96 A HN 0.140 8.190 8.150 -0.159 0.005 0.444 97 Q N -2.154 117.609 119.800 -0.062 0.000 2.096 97 Q HA -0.383 nan 4.340 nan 0.000 0.204 97 Q C 2.779 178.748 176.000 -0.051 0.000 0.982 97 Q CA 2.603 58.379 55.803 -0.045 0.000 0.850 97 Q CB -0.719 27.992 28.738 -0.045 0.000 0.901 97 Q HN -0.534 7.692 8.270 -0.074 0.000 0.422 98 Q N -0.456 119.299 119.800 -0.075 0.000 2.014 98 Q HA -0.447 nan 4.340 nan 0.000 0.207 98 Q C 2.117 178.089 176.000 -0.047 0.000 0.993 98 Q CA 3.422 59.181 55.803 -0.073 0.000 0.850 98 Q CB -0.334 28.346 28.738 -0.097 0.000 0.916 98 Q HN 0.259 8.403 8.270 -0.099 0.067 0.417 99 E N -0.562 119.629 120.200 -0.015 0.000 2.070 99 E HA -0.410 nan 4.350 nan 0.000 0.197 99 E C 2.179 178.822 176.600 0.072 0.000 1.004 99 E CA 3.114 59.559 56.400 0.075 0.000 0.805 99 E CB -0.279 29.472 29.700 0.084 0.000 0.744 99 E HN -0.573 7.764 8.360 -0.039 0.000 0.451 100 K N -1.161 119.252 120.400 0.022 0.000 2.044 100 K HA -0.369 nan 4.320 nan 0.000 0.210 100 K C 2.796 179.395 176.600 -0.001 0.000 1.049 100 K CA 3.247 59.543 56.287 0.015 0.000 0.927 100 K CB -0.150 32.348 32.500 -0.004 0.000 0.713 100 K HN -0.658 7.592 8.250 0.001 0.000 0.443 101 V N -1.994 117.904 119.914 -0.027 0.000 2.809 101 V HA -0.222 nan 4.120 nan 0.000 0.256 101 V C 1.505 177.551 176.094 -0.081 0.000 1.080 101 V CA 2.816 65.088 62.300 -0.046 0.000 1.102 101 V CB -0.457 31.337 31.823 -0.048 0.000 0.705 101 V HN -0.005 8.168 8.190 -0.029 0.000 0.475 102 T N -0.716 113.761 114.554 -0.127 0.000 3.033 102 T HA -0.019 nan 4.350 nan 0.000 0.248 102 T C 0.945 175.441 174.700 -0.340 0.000 1.040 102 T CA 1.678 63.616 62.100 -0.269 0.000 1.133 102 T CB 0.575 69.207 68.868 -0.394 0.000 0.895 102 T HN -0.298 7.761 8.240 -0.096 0.124 0.465 103 Y N -0.789 119.490 120.300 -0.035 0.000 2.458 103 Y HA 0.264 nan 4.550 nan 0.000 0.254 103 Y C 1.057 176.937 175.900 -0.034 0.000 1.120 103 Y CA 0.339 58.419 58.100 -0.034 0.000 1.282 103 Y CB 0.896 39.334 38.460 -0.038 0.000 1.109 103 Y HN 0.371 8.640 8.280 -0.018 0.000 0.526 104 G N -1.620 107.228 108.800 0.079 0.000 2.179 104 G HA2 -0.420 nan 3.960 nan 0.000 0.260 104 G HA3 -0.420 nan 3.960 nan 0.000 0.260 104 G C -0.720 174.196 174.900 0.027 0.000 0.977 104 G CA 0.123 45.245 45.100 0.036 0.000 0.641 104 G HN 0.055 8.242 8.290 0.048 0.132 0.533 105 S N -1.864 113.862 115.700 0.045 0.000 2.602 105 S HA -0.004 nan 4.470 nan 0.000 0.301 105 S C -1.794 172.800 174.600 -0.011 0.000 1.091 105 S CA -0.180 58.017 58.200 -0.006 0.000 0.895 105 S CB 1.284 64.467 63.200 -0.029 0.000 1.090 105 S HN -0.450 7.853 8.310 0.102 0.069 0.449 106 L N 8.209 129.407 121.223 -0.041 0.000 2.401 106 L HA 0.191 nan 4.340 nan 0.000 0.283 106 L C -1.363 175.463 176.870 -0.074 0.000 1.151 106 L CA -0.293 54.517 54.840 -0.049 0.000 0.942 106 L CB -0.979 41.053 42.059 -0.045 0.000 1.283 106 L HN 0.226 8.422 8.230 -0.058 0.000 0.442 107 V N 6.809 126.671 119.914 -0.086 0.000 2.323 107 V HA -0.009 nan 4.120 nan 0.000 0.244 107 V C -1.181 174.867 176.094 -0.077 0.000 1.041 107 V CA 1.837 64.083 62.300 -0.090 0.000 1.025 107 V CB 0.710 32.465 31.823 -0.114 0.000 0.656 107 V HN -0.185 7.950 8.190 -0.093 0.000 0.451 108 N N -3.044 115.602 118.700 -0.090 0.000 2.483 108 N HA 0.226 nan 4.740 nan 0.000 0.267 108 N C 0.677 176.131 175.510 -0.094 0.000 0.998 108 N CA -1.551 51.457 53.050 -0.070 0.000 0.918 108 N CB 0.836 39.281 38.487 -0.071 0.000 1.215 108 N HN -0.578 7.734 8.380 -0.112 0.000 0.500 109 I N 7.029 127.557 120.570 -0.070 0.000 2.335 109 I HA -0.475 nan 4.170 nan 0.000 0.251 109 I C 0.272 176.214 176.117 -0.291 0.000 1.129 109 I CA 2.815 64.041 61.300 -0.122 0.000 1.402 109 I CB 0.317 38.304 38.000 -0.021 0.000 1.069 109 I HN 0.009 8.457 8.210 -0.023 -0.252 0.424 110 E N -0.115 119.903 120.200 -0.304 0.000 2.187 110 E HA -0.519 nan 4.350 nan 0.000 0.199 110 E C 1.905 178.251 176.600 -0.422 0.000 1.004 110 E CA 3.578 59.628 56.400 -0.582 0.000 0.813 110 E CB -0.553 29.032 29.700 -0.191 0.000 0.736 110 E HN 0.228 8.792 8.360 -0.122 -0.277 0.468 111 N N -0.841 117.707 118.700 -0.255 0.000 2.142 111 N HA -0.243 nan 4.740 nan 0.000 0.186 111 N C 2.104 177.478 175.510 -0.226 0.000 1.023 111 N CA 2.936 55.870 53.050 -0.195 0.000 0.852 111 N CB 0.221 38.627 38.487 -0.136 0.000 0.998 111 N HN -0.507 7.622 8.380 -0.205 0.127 0.424 112 L N 0.013 121.074 121.223 -0.269 0.000 1.990 112 L HA -0.301 nan 4.340 nan 0.000 0.213 112 L C 1.456 178.076 176.870 -0.416 0.000 1.072 112 L CA 3.205 57.864 54.840 -0.302 0.000 0.755 112 L CB -0.456 41.411 42.059 -0.320 0.000 0.889 112 L HN -0.328 7.651 8.230 -0.258 0.096 0.432 113 V N -1.327 118.218 119.914 -0.614 0.000 2.343 113 V HA -0.535 nan 4.120 nan 0.000 0.247 113 V C 1.513 177.427 176.094 -0.300 0.000 1.051 113 V CA 4.132 66.032 62.300 -0.666 0.000 1.036 113 V CB -0.751 30.648 31.823 -0.706 0.000 0.654 113 V HN -0.530 7.289 8.190 -0.619 0.000 0.451 114 K N -0.491 119.755 120.400 -0.257 0.000 2.074 114 K HA -0.462 nan 4.320 nan 0.000 0.209 114 K C 1.941 178.506 176.600 -0.057 0.000 1.048 114 K CA 4.075 60.289 56.287 -0.122 0.000 0.926 114 K CB -0.420 32.017 32.500 -0.105 0.000 0.713 114 K HN -0.267 7.719 8.250 -0.335 0.063 0.444 115 R N -1.068 119.399 120.500 -0.054 0.000 2.075 115 R HA -0.239 nan 4.340 nan 0.000 0.232 115 R C 2.262 178.655 176.300 0.154 0.000 1.126 115 R CA 3.307 59.440 56.100 0.054 0.000 0.963 115 R CB 0.042 30.374 30.300 0.054 0.000 0.858 115 R HN -0.206 7.997 8.270 -0.112 -0.001 0.435 116 V N -0.749 119.239 119.914 0.123 0.000 2.515 116 V HA -0.255 nan 4.120 nan 0.000 0.250 116 V C 1.049 177.122 176.094 -0.036 0.000 1.058 116 V CA 2.812 65.192 62.300 0.133 0.000 1.064 116 V CB -0.597 31.332 31.823 0.177 0.000 0.675 116 V HN -0.454 7.736 8.190 0.001 0.000 0.461 117 A N -0.245 122.573 122.820 -0.004 0.000 1.873 117 A HA -0.342 nan 4.320 nan 0.000 0.215 117 A C 1.654 179.235 177.584 -0.005 0.000 1.186 117 A CA 3.646 55.685 52.037 0.003 0.000 0.616 117 A CB -0.804 18.212 19.000 0.027 0.000 0.823 117 A HN 0.541 8.597 8.150 -0.011 0.087 0.442 118 D N -1.347 119.059 120.400 0.010 0.000 2.149 118 D HA -0.346 nan 4.640 nan 0.000 0.198 118 D C 2.599 178.917 176.300 0.028 0.000 0.990 118 D CA 3.381 57.401 54.000 0.034 0.000 0.839 118 D CB -0.712 40.118 40.800 0.049 0.000 0.948 118 D HN 0.075 8.452 8.370 0.012 0.000 0.460 119 Q N -0.492 119.272 119.800 -0.060 0.000 2.014 119 Q HA -0.347 nan 4.340 nan 0.000 0.207 119 Q C 2.467 178.450 176.000 -0.029 0.000 0.993 119 Q CA 2.937 58.641 55.803 -0.164 0.000 0.850 119 Q CB -0.195 28.138 28.738 -0.675 0.000 0.916 119 Q HN -0.645 7.581 8.270 -0.066 0.004 0.417 120 M N -1.419 118.090 119.600 -0.152 0.000 2.065 120 M HA -0.397 nan 4.480 nan 0.000 0.259 120 M C 2.640 179.034 176.300 0.156 0.000 1.069 120 M CA 3.720 58.995 55.300 -0.042 0.000 1.110 120 M CB -0.232 32.311 32.600 -0.094 0.000 1.328 120 M HN -0.522 7.635 8.290 -0.222 0.000 0.405 121 Q N -1.033 118.829 119.800 0.104 0.000 2.152 121 Q HA -0.354 nan 4.340 nan 0.000 0.206 121 Q C 2.821 178.919 176.000 0.164 0.000 0.985 121 Q CA 3.159 59.028 55.803 0.110 0.000 0.863 121 Q CB -0.514 28.269 28.738 0.074 0.000 0.904 121 Q HN 0.153 8.455 8.270 0.054 0.000 0.422 122 Q N -0.512 119.434 119.800 0.244 0.000 2.061 122 Q HA -0.332 nan 4.340 nan 0.000 0.204 122 Q C 2.181 178.357 176.000 0.294 0.000 0.984 122 Q CA 3.249 59.238 55.803 0.310 0.000 0.846 122 Q CB -0.065 28.846 28.738 0.288 0.000 0.902 122 Q HN -0.010 8.291 8.270 0.224 0.103 0.421 123 Y N -3.693 116.701 120.300 0.158 0.000 2.680 123 Y HA -0.124 nan 4.550 nan 0.000 0.303 123 Y C 1.119 177.046 175.900 0.044 0.000 1.166 123 Y CA 1.557 59.727 58.100 0.117 0.000 1.344 123 Y CB -0.997 37.538 38.460 0.125 0.000 1.002 123 Y HN -0.477 8.290 8.280 0.812 0.000 0.537 124 T N -0.978 113.672 114.554 0.161 0.000 3.043 124 T HA -0.061 nan 4.350 nan 0.000 0.263 124 T C 0.366 175.021 174.700 -0.075 0.000 1.094 124 T CA 2.366 64.484 62.100 0.031 0.000 1.127 124 T CB 0.058 68.936 68.868 0.017 0.000 0.905 124 T HN -0.154 7.980 8.240 0.192 0.222 0.490 125 Q N -3.407 116.326 119.800 -0.112 0.000 2.126 125 Q HA 0.070 nan 4.340 nan 0.000 0.233 125 Q C 1.467 177.253 176.000 -0.355 0.000 0.788 125 Q CA 0.175 55.819 55.803 -0.265 0.000 0.968 125 Q CB 2.031 30.562 28.738 -0.344 0.000 1.163 125 Q HN -0.122 7.974 8.270 -0.046 0.147 0.471 126 Y N 3.328 123.576 120.300 -0.086 0.000 3.007 126 Y HA -0.213 nan 4.550 nan 0.000 0.390 126 Y C 0.435 176.274 175.900 -0.103 0.000 1.065 126 Y CA -0.070 57.966 58.100 -0.108 0.000 1.845 126 Y CB -2.287 36.077 38.460 -0.159 0.000 1.828 126 Y HN -0.086 8.172 8.280 -0.036 0.000 0.458 127 G N 1.506 110.300 108.800 -0.011 0.000 2.614 127 G HA2 -0.441 nan 3.960 nan 0.000 0.303 127 G HA3 -0.441 nan 3.960 nan 0.000 0.303 127 G C 0.297 175.196 174.900 -0.002 0.000 1.270 127 G CA -0.539 44.557 45.100 -0.006 0.000 0.988 127 G HN -0.493 7.668 8.290 -0.081 0.080 0.551 128 G N 0.390 109.189 108.800 -0.001 0.000 2.554 128 G HA2 -0.155 nan 3.960 nan 0.000 0.280 128 G HA3 -0.155 nan 3.960 nan 0.000 0.280 128 G C -1.256 173.638 174.900 -0.010 0.000 0.635 128 G CA 0.813 45.910 45.100 -0.005 0.000 2.103 128 G HN -0.023 8.269 8.290 0.004 0.000 0.551 129 V N 1.770 121.686 119.914 0.004 0.000 2.915 129 V HA 0.038 nan 4.120 nan 0.000 0.282 129 V C -2.283 173.858 176.094 0.079 0.000 1.445 129 V CA -0.509 61.811 62.300 0.034 0.000 0.953 129 V CB 3.135 34.953 31.823 -0.009 0.000 1.140 129 V HN -0.490 7.664 8.190 0.009 0.042 0.440 130 R N 5.878 126.410 120.500 0.053 0.000 2.543 130 R HA 0.389 nan 4.340 nan 0.000 0.277 130 R C -1.967 174.328 176.300 -0.008 0.000 1.074 130 R CA -1.328 54.781 56.100 0.015 0.000 1.076 130 R CB 0.726 31.008 30.300 -0.030 0.000 0.993 130 R HN 0.154 8.444 8.270 0.034 0.000 0.459 131 P HA -0.012 nan 4.420 nan 0.000 0.271 131 P C -1.936 175.289 177.300 -0.126 0.000 1.218 131 P CA -0.175 62.926 63.100 0.002 0.000 0.780 131 P CB 0.650 32.378 31.700 0.047 0.000 0.901 132 Y N 0.621 120.843 120.300 -0.129 0.000 2.650 132 Y HA -0.198 nan 4.550 nan 0.000 0.342 132 Y C 1.090 176.949 175.900 -0.069 0.000 1.110 132 Y CA 1.224 59.236 58.100 -0.147 0.000 1.438 132 Y CB -0.498 37.833 38.460 -0.215 0.000 1.181 132 Y HN 0.268 8.624 8.280 0.127 0.000 0.526 133 G N 5.187 114.010 108.800 0.038 0.000 3.008 133 G HA2 -0.044 nan 3.960 nan 0.000 0.272 133 G HA3 -0.044 nan 3.960 nan 0.000 0.272 133 G C -2.684 172.245 174.900 0.047 0.000 0.764 133 G CA 0.096 45.220 45.100 0.040 0.000 2.029 133 G HN 0.623 9.193 8.290 -0.023 -0.294 0.587 134 V N 1.376 121.325 119.914 0.058 0.000 3.167 134 V HA 0.676 nan 4.120 nan 0.000 0.293 134 V C -2.823 173.280 176.094 0.014 0.000 1.379 134 V CA -1.149 61.169 62.300 0.030 0.000 1.019 134 V CB 3.534 35.375 31.823 0.031 0.000 1.115 134 V HN -0.373 7.817 8.190 0.072 0.044 0.442 135 S N 2.490 118.182 115.700 -0.013 0.000 2.548 135 S HA 1.021 nan 4.470 nan 0.000 0.286 135 S C -2.198 172.357 174.600 -0.076 0.000 1.098 135 S CA -1.546 56.639 58.200 -0.025 0.000 0.930 135 S CB 3.569 66.760 63.200 -0.016 0.000 1.070 135 S HN 0.244 8.542 8.310 -0.020 0.000 0.480 136 L N -2.621 118.534 121.223 -0.114 0.000 2.568 136 L HA 1.009 nan 4.340 nan 0.000 0.257 136 L C -2.176 174.523 176.870 -0.285 0.000 1.024 136 L CA -0.665 54.032 54.840 -0.239 0.000 0.854 136 L CB 3.316 45.158 42.059 -0.362 0.000 1.460 136 L HN 0.721 8.911 8.230 -0.067 0.000 0.409 137 I N -6.348 114.008 120.570 -0.357 0.000 2.498 137 I HA 0.777 nan 4.170 nan 0.000 0.290 137 I C -1.866 174.062 176.117 -0.315 0.000 1.032 137 I CA -1.777 59.386 61.300 -0.229 0.000 1.073 137 I CB 3.162 41.096 38.000 -0.109 0.000 1.251 137 I HN 0.531 8.525 8.210 -0.360 0.000 0.426 138 F N 6.005 126.028 119.950 0.121 0.000 2.458 138 F HA 0.856 nan 4.527 nan 0.000 0.330 138 F C -1.519 174.399 175.800 0.197 0.000 1.082 138 F CA -1.941 56.138 58.000 0.132 0.000 0.995 138 F CB 3.057 42.122 39.000 0.109 0.000 1.170 138 F HN 0.602 8.979 8.300 0.312 0.110 0.478 139 A N 0.430 123.472 122.820 0.371 0.000 2.594 139 A HA 0.832 nan 4.320 nan 0.000 0.296 139 A C -1.723 176.072 177.584 0.352 0.000 1.061 139 A CA -0.317 51.907 52.037 0.311 0.000 0.689 139 A CB 3.282 22.412 19.000 0.217 0.000 1.280 139 A HN 0.654 9.017 8.150 0.354 0.000 0.406 140 G N -0.289 108.660 108.800 0.249 0.000 2.327 140 G HA2 0.270 nan 3.960 nan 0.000 0.291 140 G HA3 0.270 nan 3.960 nan 0.000 0.291 140 G C -3.314 171.645 174.900 0.099 0.000 1.290 140 G CA 0.854 46.072 45.100 0.196 0.000 0.857 140 G HN 0.194 8.602 8.290 0.197 0.000 0.520 141 I N 0.387 121.005 120.570 0.080 0.000 2.406 141 I HA 0.761 nan 4.170 nan 0.000 0.290 141 I C -2.358 173.812 176.117 0.087 0.000 0.999 141 I CA -3.107 58.230 61.300 0.060 0.000 1.124 141 I CB 1.970 39.975 38.000 0.008 0.000 1.289 141 I HN -0.410 7.868 8.210 0.114 0.000 0.441 142 D N 7.833 128.267 120.400 0.057 0.000 2.627 142 D HA 0.338 nan 4.640 nan 0.000 0.259 142 D C -0.291 176.008 176.300 -0.002 0.000 1.164 142 D CA -1.138 52.876 54.000 0.023 0.000 1.087 142 D CB 1.144 41.960 40.800 0.027 0.000 1.217 142 D HN 0.186 8.590 8.370 0.056 0.000 0.630 143 Q N -1.328 118.458 119.800 -0.023 0.000 2.297 143 Q HA -0.202 nan 4.340 nan 0.000 0.208 143 Q C 1.346 177.338 176.000 -0.014 0.000 0.981 143 Q CA 2.331 58.117 55.803 -0.029 0.000 0.876 143 Q CB 0.001 28.713 28.738 -0.042 0.000 0.921 143 Q HN 0.020 8.271 8.270 -0.031 0.000 0.446 144 I N -4.374 116.195 120.570 -0.000 0.000 2.585 144 I HA -0.047 nan 4.170 nan 0.000 0.254 144 I C 0.453 176.573 176.117 0.006 0.000 1.129 144 I CA 0.795 62.099 61.300 0.006 0.000 1.455 144 I CB 1.139 39.152 38.000 0.021 0.000 1.111 144 I HN -0.157 8.368 8.210 0.005 -0.312 0.433 145 G N -3.277 105.529 108.800 0.011 0.000 2.350 145 G HA2 -0.065 nan 3.960 nan 0.000 0.282 145 G HA3 -0.065 nan 3.960 nan 0.000 0.282 145 G C -3.413 171.488 174.900 0.001 0.000 1.314 145 G CA -0.234 44.865 45.100 -0.001 0.000 0.915 145 G HN -0.444 8.047 8.290 0.019 -0.190 0.499 146 P HA 0.179 nan 4.420 nan 0.000 0.268 146 P C -1.683 175.610 177.300 -0.011 0.000 1.204 146 P CA 0.313 63.380 63.100 -0.054 0.000 0.768 146 P CB 0.222 31.836 31.700 -0.143 0.000 0.842 147 R N 0.506 121.033 120.500 0.046 0.000 2.725 147 R HA 0.660 nan 4.340 nan 0.000 0.277 147 R C -2.175 174.196 176.300 0.117 0.000 0.987 147 R CA -1.362 54.794 56.100 0.093 0.000 0.901 147 R CB 4.351 34.823 30.300 0.286 0.000 1.207 147 R HN 0.859 9.165 8.270 0.060 0.000 0.463 148 L N 1.579 122.779 121.223 -0.040 0.000 2.439 148 L HA 0.698 nan 4.340 nan 0.000 0.270 148 L C -2.328 174.473 176.870 -0.114 0.000 0.972 148 L CA -0.499 54.359 54.840 0.029 0.000 0.836 148 L CB 3.198 45.248 42.059 -0.015 0.000 1.255 148 L HN 0.044 8.255 8.230 -0.276 -0.147 0.404 149 F N 5.666 125.733 119.950 0.194 0.000 2.613 149 F HA 0.819 nan 4.527 nan 0.000 0.314 149 F C -1.992 173.940 175.800 0.219 0.000 1.075 149 F CA -1.458 56.688 58.000 0.242 0.000 0.945 149 F CB 4.528 43.672 39.000 0.239 0.000 1.310 149 F HN 1.142 9.637 8.300 0.506 0.109 0.467 150 D N -0.656 120.007 120.400 0.439 0.000 2.547 150 D HA 0.660 nan 4.640 nan 0.000 0.231 150 D C -2.422 174.034 176.300 0.260 0.000 1.099 150 D CA -2.051 52.090 54.000 0.235 0.000 0.901 150 D CB 3.640 44.482 40.800 0.071 0.000 1.478 150 D HN 0.255 8.939 8.370 0.523 0.000 0.471 151 C N 0.094 119.488 119.300 0.157 0.000 2.642 151 C HA 0.606 nan 4.460 nan 0.000 0.344 151 C C -1.941 173.095 174.990 0.077 0.000 1.110 151 C CA -1.245 57.862 59.018 0.149 0.000 1.298 151 C CB 2.685 30.552 27.740 0.212 0.000 1.827 151 C HN 0.620 8.894 8.230 0.074 0.000 0.467 152 D N 6.950 127.394 120.400 0.074 0.000 2.437 152 D HA 0.532 nan 4.640 nan 0.000 0.259 152 D C -1.127 175.201 176.300 0.047 0.000 1.118 152 D CA -2.583 51.447 54.000 0.050 0.000 1.017 152 D CB -0.512 40.319 40.800 0.052 0.000 1.120 152 D HN -0.098 8.327 8.370 0.091 0.000 0.541 153 P HA -0.183 nan 4.420 nan 0.000 0.218 153 P C -0.661 176.673 177.300 0.056 0.000 1.146 153 P CA 2.449 65.583 63.100 0.056 0.000 0.813 153 P CB -0.220 31.513 31.700 0.055 0.000 0.778 154 A N -5.980 116.866 122.820 0.045 0.000 2.168 154 A HA -0.102 nan 4.320 nan 0.000 0.215 154 A C 0.641 178.253 177.584 0.046 0.000 1.152 154 A CA 0.445 52.505 52.037 0.039 0.000 0.716 154 A CB -0.494 18.523 19.000 0.028 0.000 0.794 154 A HN -0.311 8.044 8.150 0.043 -0.180 0.465 155 G N -3.333 105.497 108.800 0.050 0.000 2.141 155 G HA2 -0.308 nan 3.960 nan 0.000 0.231 155 G HA3 -0.308 nan 3.960 nan 0.000 0.231 155 G C -0.398 174.538 174.900 0.059 0.000 0.984 155 G CA -0.152 44.978 45.100 0.050 0.000 0.660 155 G HN -0.130 8.084 8.290 0.051 0.107 0.525 156 T N 3.058 117.651 114.554 0.066 0.000 2.814 156 T HA 0.094 nan 4.350 nan 0.000 0.297 156 T C -1.293 173.473 174.700 0.110 0.000 0.956 156 T CA 1.351 63.497 62.100 0.076 0.000 1.123 156 T CB 0.649 69.557 68.868 0.068 0.000 0.902 156 T HN 0.040 8.555 8.240 0.061 -0.238 0.528 157 I N 5.168 125.811 120.570 0.122 0.000 2.545 157 I HA 0.565 nan 4.170 nan 0.000 0.292 157 I C -2.255 173.976 176.117 0.190 0.000 1.040 157 I CA -1.990 59.421 61.300 0.186 0.000 1.068 157 I CB 2.998 41.098 38.000 0.166 0.000 1.251 157 I HN 0.170 8.438 8.210 0.097 0.000 0.424 158 N N 7.400 126.253 118.700 0.255 0.000 2.396 158 N HA 0.255 nan 4.740 nan 0.000 0.275 158 N C -2.770 172.770 175.510 0.050 0.000 1.218 158 N CA -0.550 52.550 53.050 0.084 0.000 0.812 158 N CB 4.020 42.443 38.487 -0.108 0.000 1.592 158 N HN 0.009 8.703 8.380 0.349 -0.105 0.480 159 E N 0.587 120.624 120.200 -0.271 0.000 2.191 159 E HA 0.414 nan 4.350 nan 0.000 0.278 159 E C -1.313 175.022 176.600 -0.443 0.000 0.972 159 E CA -1.047 55.035 56.400 -0.530 0.000 0.804 159 E CB 1.810 31.044 29.700 -0.775 0.000 1.110 159 E HN 0.161 8.362 8.360 -0.266 0.000 0.394 160 Y N 4.381 124.508 120.300 -0.288 0.000 2.662 160 Y HA 0.208 nan 4.550 nan 0.000 0.335 160 Y C -0.875 174.906 175.900 -0.198 0.000 1.066 160 Y CA -0.831 57.151 58.100 -0.196 0.000 1.116 160 Y CB 2.127 40.492 38.460 -0.159 0.000 1.308 160 Y HN 0.295 8.539 8.280 -0.060 0.000 0.502 161 K N -1.151 119.250 120.400 0.002 0.000 2.276 161 K HA -0.033 nan 4.320 nan 0.000 0.198 161 K C -1.117 175.336 176.600 -0.245 0.000 1.052 161 K CA 0.573 56.802 56.287 -0.096 0.000 0.984 161 K CB 1.288 33.733 32.500 -0.091 0.000 0.836 161 K HN 0.286 8.571 8.250 0.058 0.000 0.490 162 A N -5.904 116.763 122.820 -0.255 0.000 2.597 162 A HA 0.510 nan 4.320 nan 0.000 0.292 162 A C -1.872 175.557 177.584 -0.258 0.000 1.057 162 A CA -0.276 51.567 52.037 -0.323 0.000 0.674 162 A CB 2.232 20.837 19.000 -0.658 0.000 1.278 162 A HN -0.741 7.353 8.150 -0.093 0.000 0.416 163 T N -1.041 113.335 114.554 -0.297 0.000 2.663 163 T HA 0.235 nan 4.350 nan 0.000 0.305 163 T C -2.644 171.887 174.700 -0.283 0.000 1.660 163 T CA 0.096 61.956 62.100 -0.400 0.000 0.976 163 T CB 2.013 70.307 68.868 -0.956 0.000 1.705 163 T HN 0.882 8.978 8.240 -0.239 0.000 0.494 164 A N 0.042 122.705 122.820 -0.261 0.000 2.583 164 A HA 1.006 nan 4.320 nan 0.000 0.289 164 A C -2.875 174.612 177.584 -0.161 0.000 1.151 164 A CA -0.810 51.120 52.037 -0.178 0.000 0.695 164 A CB 3.055 21.977 19.000 -0.131 0.000 1.290 164 A HN 0.117 8.085 8.150 -0.303 0.000 0.419 165 I N -2.328 118.170 120.570 -0.119 0.000 3.149 165 I HA 0.316 nan 4.170 nan 0.000 0.310 165 I C -1.636 174.440 176.117 -0.069 0.000 1.343 165 I CA -1.598 59.646 61.300 -0.092 0.000 0.955 165 I CB 4.110 42.050 38.000 -0.099 0.000 1.309 165 I HN 0.851 8.896 8.210 -0.111 0.099 0.478 166 G N 2.645 111.415 108.800 -0.050 0.000 2.516 166 G HA2 -0.360 nan 3.960 nan 0.000 0.220 166 G HA3 -0.360 nan 3.960 nan 0.000 0.220 166 G C -0.043 174.841 174.900 -0.026 0.000 1.165 166 G CA 0.322 45.399 45.100 -0.038 0.000 1.013 166 G HN -0.186 8.078 8.290 -0.044 0.000 0.590 167 S N 3.826 119.512 115.700 -0.024 0.000 2.325 167 S HA -0.072 nan 4.470 nan 0.000 0.213 167 S C 2.243 176.834 174.600 -0.014 0.000 1.031 167 S CA 2.215 60.406 58.200 -0.015 0.000 0.984 167 S CB 0.058 63.249 63.200 -0.014 0.000 0.939 167 S HN -0.133 8.045 8.310 -0.028 0.115 0.438 168 G N 0.033 108.821 108.800 -0.020 0.000 3.414 168 G HA2 0.064 nan 3.960 nan 0.000 0.258 168 G HA3 0.064 nan 3.960 nan 0.000 0.258 168 G C -0.405 174.482 174.900 -0.022 0.000 1.348 168 G CA -0.643 44.448 45.100 -0.016 0.000 1.319 168 G HN 0.381 8.656 8.290 -0.025 0.000 0.555 169 K N 1.889 122.274 120.400 -0.024 0.000 1.973 169 K HA -0.351 nan 4.320 nan 0.000 0.212 169 K C 0.810 177.401 176.600 -0.015 0.000 1.047 169 K CA 3.764 60.032 56.287 -0.033 0.000 0.937 169 K CB -0.089 32.391 32.500 -0.034 0.000 0.721 169 K HN -0.505 7.633 8.250 -0.020 0.100 0.440 170 D N -0.970 119.430 120.400 0.001 0.000 2.154 170 D HA -0.381 nan 4.640 nan 0.000 0.190 170 D C 1.924 178.240 176.300 0.027 0.000 1.003 170 D CA 3.535 57.544 54.000 0.016 0.000 0.849 170 D CB -0.965 39.846 40.800 0.019 0.000 0.942 170 D HN 0.335 8.705 8.370 0.000 0.000 0.446 171 A N -0.566 122.270 122.820 0.027 0.000 1.834 171 A HA -0.201 nan 4.320 nan 0.000 0.216 171 A C 2.133 179.757 177.584 0.067 0.000 1.203 171 A CA 2.930 54.995 52.037 0.047 0.000 0.621 171 A CB -0.856 18.167 19.000 0.039 0.000 0.841 171 A HN -0.125 8.030 8.150 0.017 0.005 0.446 172 V N -0.848 119.083 119.914 0.028 0.000 2.392 172 V HA -0.355 nan 4.120 nan 0.000 0.249 172 V C 1.629 177.738 176.094 0.026 0.000 1.059 172 V CA 3.545 65.846 62.300 0.002 0.000 1.051 172 V CB -0.463 31.319 31.823 -0.070 0.000 0.658 172 V HN -0.446 7.747 8.190 0.005 0.000 0.455 173 V N -0.497 119.425 119.914 0.013 0.000 2.407 173 V HA -0.503 nan 4.120 nan 0.000 0.248 173 V C 1.447 177.583 176.094 0.070 0.000 1.055 173 V CA 4.285 66.593 62.300 0.013 0.000 1.049 173 V CB -0.832 30.986 31.823 -0.009 0.000 0.662 173 V HN 0.768 8.837 8.190 0.002 0.122 0.455 174 S N 1.300 117.055 115.700 0.091 0.000 2.348 174 S HA -0.329 nan 4.470 nan 0.000 0.221 174 S C 1.595 176.299 174.600 0.173 0.000 1.033 174 S CA 4.170 62.433 58.200 0.106 0.000 1.010 174 S CB -0.314 62.936 63.200 0.083 0.000 0.891 174 S HN -0.491 7.859 8.310 0.077 0.006 0.442 175 F N 2.671 122.634 119.950 0.021 0.000 2.063 175 F HA -0.411 nan 4.527 nan 0.000 0.298 175 F C 1.139 176.970 175.800 0.052 0.000 1.105 175 F CA 3.125 61.143 58.000 0.031 0.000 1.215 175 F CB -0.033 38.982 39.000 0.024 0.000 0.972 175 F HN -0.672 7.801 8.300 0.288 0.000 0.483 176 L N -2.301 119.190 121.223 0.447 0.000 2.017 176 L HA -0.396 nan 4.340 nan 0.000 0.208 176 L C 2.364 179.387 176.870 0.255 0.000 1.073 176 L CA 2.326 57.370 54.840 0.341 0.000 0.745 176 L CB -1.735 40.409 42.059 0.142 0.000 0.894 176 L HN -0.426 7.994 8.230 0.318 0.000 0.432 177 E N -0.445 119.853 120.200 0.164 0.000 2.233 177 E HA -0.348 nan 4.350 nan 0.000 0.199 177 E C 1.839 178.508 176.600 0.115 0.000 1.004 177 E CA 2.824 59.295 56.400 0.119 0.000 0.819 177 E CB -0.169 29.582 29.700 0.085 0.000 0.738 177 E HN -0.192 8.096 8.360 0.148 0.161 0.478 178 R N -2.210 118.356 120.500 0.111 0.000 2.102 178 R HA 0.045 nan 4.340 nan 0.000 0.208 178 R C 1.980 178.315 176.300 0.060 0.000 1.131 178 R CA 1.458 57.589 56.100 0.052 0.000 1.054 178 R CB 1.331 31.618 30.300 -0.021 0.000 0.954 178 R HN -0.237 7.959 8.270 0.139 0.157 0.465 179 E N -1.418 118.835 120.200 0.088 0.000 2.419 179 E HA -0.018 nan 4.350 nan 0.000 0.190 179 E C -0.990 175.738 176.600 0.212 0.000 1.040 179 E CA -0.374 56.090 56.400 0.106 0.000 0.900 179 E CB 0.709 30.420 29.700 0.020 0.000 1.054 179 E HN 0.039 8.361 8.360 0.119 0.110 0.462 180 Y N 2.358 122.736 120.300 0.129 0.000 2.496 180 Y HA -0.207 nan 4.550 nan 0.000 0.334 180 Y C -1.264 174.684 175.900 0.081 0.000 1.080 180 Y CA 0.914 59.081 58.100 0.112 0.000 1.355 180 Y CB 0.296 38.814 38.460 0.096 0.000 1.193 180 Y HN -0.327 8.084 8.280 0.319 0.060 0.523 181 K N 9.603 129.612 120.400 -0.652 0.000 2.292 181 K HA 0.117 nan 4.320 nan 0.000 0.270 181 K C 0.410 176.528 176.600 -0.803 0.000 1.062 181 K CA -1.983 53.988 56.287 -0.526 0.000 0.916 181 K CB 0.710 33.069 32.500 -0.235 0.000 1.166 181 K HN 0.229 8.156 8.250 -0.538 0.000 0.458 182 E N 7.290 127.167 120.200 -0.539 0.000 2.223 182 E HA -0.470 nan 4.350 nan 0.000 0.249 182 E C 0.227 176.760 176.600 -0.113 0.000 1.008 182 E CA 2.868 59.123 56.400 -0.242 0.000 0.975 182 E CB 0.149 29.815 29.700 -0.056 0.000 0.901 182 E HN 0.636 8.782 8.360 -0.357 0.000 0.537 183 N N -1.056 117.617 118.700 -0.046 0.000 2.758 183 N HA -0.039 nan 4.740 nan 0.000 0.293 183 N C -0.980 174.554 175.510 0.041 0.000 1.273 183 N CA -0.528 52.540 53.050 0.030 0.000 1.022 183 N CB 0.073 38.582 38.487 0.037 0.000 1.334 183 N HN 0.029 8.375 8.380 -0.056 0.000 0.519 184 L N 3.396 124.621 121.223 0.003 0.000 2.559 184 L HA 0.054 nan 4.340 nan 0.000 0.274 184 L C -2.013 174.898 176.870 0.068 0.000 1.205 184 L CA -1.342 53.502 54.840 0.008 0.000 0.907 184 L CB 0.389 42.425 42.059 -0.038 0.000 1.153 184 L HN -0.505 7.604 8.230 -0.063 0.083 0.490 185 P HA 0.040 nan 4.420 nan 0.000 0.271 185 P C 0.390 177.607 177.300 -0.139 0.000 1.218 185 P CA -0.258 62.849 63.100 0.011 0.000 0.780 185 P CB 0.721 32.427 31.700 0.010 0.000 0.901 186 E N 6.033 126.020 120.200 -0.355 0.000 2.110 186 E HA -0.525 nan 4.350 nan 0.000 0.225 186 E C 1.912 178.327 176.600 -0.308 0.000 1.063 186 E CA 4.803 60.781 56.400 -0.704 0.000 0.906 186 E CB 0.015 29.353 29.700 -0.604 0.000 0.795 186 E HN 0.369 8.600 8.360 -0.215 0.000 0.479 187 K N -2.180 118.172 120.400 -0.079 0.000 2.059 187 K HA -0.369 nan 4.320 nan 0.000 0.212 187 K C 2.509 179.180 176.600 0.120 0.000 1.050 187 K CA 3.415 59.779 56.287 0.128 0.000 0.927 187 K CB -0.454 32.131 32.500 0.141 0.000 0.714 187 K HN 0.099 8.308 8.250 -0.070 0.000 0.447 188 E N -1.630 118.588 120.200 0.031 0.000 2.107 188 E HA -0.268 nan 4.350 nan 0.000 0.191 188 E C 2.133 178.732 176.600 -0.001 0.000 0.982 188 E CA 2.593 59.013 56.400 0.034 0.000 0.809 188 E CB -0.161 29.549 29.700 0.016 0.000 0.756 188 E HN -0.537 7.820 8.360 -0.005 0.000 0.459 189 A N 0.577 123.356 122.820 -0.068 0.000 1.859 189 A HA -0.237 nan 4.320 nan 0.000 0.217 189 A C 2.003 179.529 177.584 -0.097 0.000 1.198 189 A CA 3.369 55.364 52.037 -0.070 0.000 0.629 189 A CB -0.788 18.116 19.000 -0.159 0.000 0.830 189 A HN 0.167 8.181 8.150 -0.106 0.073 0.446 190 V N -3.178 116.612 119.914 -0.206 0.000 2.568 190 V HA -0.459 nan 4.120 nan 0.000 0.253 190 V C 1.492 177.472 176.094 -0.190 0.000 1.072 190 V CA 3.912 66.025 62.300 -0.313 0.000 1.084 190 V CB -0.700 30.736 31.823 -0.646 0.000 0.676 190 V HN 0.553 8.595 8.190 -0.246 0.000 0.469 191 T N 4.083 118.623 114.554 -0.023 0.000 2.668 191 T HA -0.272 nan 4.350 nan 0.000 0.262 191 T C 1.483 176.192 174.700 0.015 0.000 1.045 191 T CA 4.819 66.965 62.100 0.077 0.000 1.152 191 T CB -0.639 68.313 68.868 0.141 0.000 0.864 191 T HN -0.635 7.492 8.240 0.002 0.114 0.419 192 L N 1.225 122.461 121.223 0.023 0.000 2.051 192 L HA -0.421 nan 4.340 nan 0.000 0.214 192 L C 1.639 178.453 176.870 -0.094 0.000 1.076 192 L CA 3.062 57.922 54.840 0.033 0.000 0.758 192 L CB -0.713 41.397 42.059 0.085 0.000 0.890 192 L HN 0.375 8.518 8.230 0.031 0.105 0.433 193 G N -1.681 107.063 108.800 -0.094 0.000 2.434 193 G HA2 -0.392 nan 3.960 nan 0.000 0.214 193 G HA3 -0.392 nan 3.960 nan 0.000 0.214 193 G C 0.576 175.358 174.900 -0.198 0.000 1.202 193 G CA 1.963 46.972 45.100 -0.152 0.000 0.788 193 G HN 0.142 8.394 8.290 -0.060 0.003 0.539 194 I N 2.248 122.728 120.570 -0.151 0.000 2.335 194 I HA -0.512 nan 4.170 nan 0.000 0.251 194 I C 1.082 177.125 176.117 -0.124 0.000 1.129 194 I CA 2.954 64.183 61.300 -0.119 0.000 1.402 194 I CB -0.090 37.876 38.000 -0.058 0.000 1.069 194 I HN 0.097 8.224 8.210 -0.139 0.000 0.424 195 K N -0.033 120.286 120.400 -0.135 0.000 2.002 195 K HA -0.403 nan 4.320 nan 0.000 0.209 195 K C 1.741 178.102 176.600 -0.398 0.000 1.048 195 K CA 3.837 60.047 56.287 -0.129 0.000 0.930 195 K CB -0.114 32.392 32.500 0.009 0.000 0.714 195 K HN 0.272 8.443 8.250 -0.109 0.014 0.438 196 A N -0.895 121.399 122.820 -0.877 0.000 1.892 196 A HA -0.271 nan 4.320 nan 0.000 0.218 196 A C 2.243 179.542 177.584 -0.476 0.000 1.188 196 A CA 3.026 54.309 52.037 -1.256 0.000 0.631 196 A CB -0.847 17.524 19.000 -1.048 0.000 0.822 196 A HN -0.136 7.580 8.150 -0.722 0.000 0.447 197 L N -1.693 119.348 121.223 -0.303 0.000 2.012 197 L HA -0.370 nan 4.340 nan 0.000 0.210 197 L C 1.424 178.227 176.870 -0.111 0.000 1.073 197 L CA 2.802 57.541 54.840 -0.168 0.000 0.748 197 L CB -0.505 41.472 42.059 -0.136 0.000 0.891 197 L HN 0.250 8.290 8.230 -0.318 0.000 0.431 198 K N -1.470 118.869 120.400 -0.102 0.000 1.980 198 K HA -0.546 nan 4.320 nan 0.000 0.223 198 K C 2.198 178.795 176.600 -0.006 0.000 1.052 198 K CA 3.843 60.107 56.287 -0.039 0.000 0.974 198 K CB -0.171 32.319 32.500 -0.016 0.000 0.734 198 K HN 0.184 8.246 8.250 -0.132 0.109 0.447 199 S N -1.566 114.152 115.700 0.030 0.000 2.407 199 S HA -0.452 nan 4.470 nan 0.000 0.244 199 S C 1.688 176.329 174.600 0.069 0.000 1.077 199 S CA 3.281 61.544 58.200 0.106 0.000 1.159 199 S CB -0.745 62.626 63.200 0.285 0.000 1.045 199 S HN -0.077 8.240 8.310 0.010 0.000 0.438 200 S N 2.193 117.916 115.700 0.038 0.000 2.523 200 S HA -0.176 nan 4.470 nan 0.000 0.226 200 S C 1.993 176.600 174.600 0.012 0.000 1.062 200 S CA 2.231 60.444 58.200 0.023 0.000 1.207 200 S CB 0.263 63.456 63.200 -0.012 0.000 1.151 200 S HN -0.606 7.711 8.310 0.009 -0.002 0.408 201 L N -0.788 120.431 121.223 -0.006 0.000 2.362 201 L HA -0.064 nan 4.340 nan 0.000 0.219 201 L C 2.116 178.986 176.870 0.001 0.000 1.134 201 L CA 1.404 56.240 54.840 -0.006 0.000 0.807 201 L CB -0.118 41.931 42.059 -0.018 0.000 0.927 201 L HN -0.622 7.595 8.230 -0.020 0.000 0.447 202 E N -0.951 119.253 120.200 0.006 0.000 2.651 202 E HA -0.117 nan 4.350 nan 0.000 0.236 202 E C 1.096 177.706 176.600 0.017 0.000 1.422 202 E CA -0.241 56.166 56.400 0.012 0.000 1.534 202 E CB -2.361 27.348 29.700 0.015 0.000 1.381 202 E HN 0.086 8.399 8.360 0.005 0.049 0.435 203 E N 0.399 120.608 120.200 0.014 0.000 2.158 203 E HA -0.100 nan 4.350 nan 0.000 0.191 203 E C 0.890 177.496 176.600 0.011 0.000 0.982 203 E CA 1.276 57.685 56.400 0.015 0.000 0.823 203 E CB 0.092 29.799 29.700 0.013 0.000 0.766 203 E HN 0.074 8.325 8.360 0.011 0.116 0.468 204 G N -0.710 108.095 108.800 0.008 0.000 3.496 204 G HA2 0.025 nan 3.960 nan 0.000 0.273 204 G HA3 0.025 nan 3.960 nan 0.000 0.273 204 G C -0.772 174.132 174.900 0.007 0.000 1.279 204 G CA -0.897 44.207 45.100 0.006 0.000 1.041 204 G HN -0.510 7.771 8.290 0.007 0.012 0.539 205 E N -0.423 119.783 120.200 0.010 0.000 4.217 205 E HA -0.636 nan 4.350 nan 0.000 0.199 205 E C -1.028 175.578 176.600 0.010 0.000 1.296 205 E CA 2.318 58.725 56.400 0.012 0.000 2.222 205 E CB -1.280 28.426 29.700 0.011 0.000 1.890 205 E HN -0.393 7.873 8.360 0.012 0.101 0.299 206 E N 0.842 121.046 120.200 0.008 0.000 2.292 206 E HA -0.170 nan 4.350 nan 0.000 0.265 206 E C 0.175 176.777 176.600 0.004 0.000 1.093 206 E CA -0.051 56.353 56.400 0.007 0.000 0.922 206 E CB 0.295 29.999 29.700 0.006 0.000 1.001 206 E HN -0.238 8.085 8.360 0.007 0.041 0.444 207 L N 6.478 127.704 121.223 0.005 0.000 2.376 207 L HA -0.190 nan 4.340 nan 0.000 0.219 207 L C -0.398 176.471 176.870 -0.002 0.000 1.133 207 L CA 1.370 56.209 54.840 -0.001 0.000 0.816 207 L CB -0.185 41.874 42.059 0.000 0.000 0.933 207 L HN 0.268 8.503 8.230 0.009 0.000 0.449 208 K N -3.224 117.178 120.400 0.003 0.000 1.789 208 K HA -0.344 nan 4.320 nan 0.000 0.500 208 K C -1.701 174.903 176.600 0.006 0.000 1.852 208 K CA 0.750 57.039 56.287 0.003 0.000 0.769 208 K CB -0.664 31.835 32.500 -0.002 0.000 1.303 208 K HN -0.673 7.536 8.250 0.006 0.045 0.656 209 A N 0.890 123.713 122.820 0.004 0.000 2.394 209 A HA 0.419 nan 4.320 nan 0.000 0.333 209 A C -2.409 175.173 177.584 -0.002 0.000 1.397 209 A CA -2.313 49.729 52.037 0.009 0.000 0.884 209 A CB 0.232 19.240 19.000 0.013 0.000 1.147 209 A HN 0.221 8.371 8.150 0.001 0.000 0.505 210 P HA 0.068 nan 4.420 nan 0.000 0.272 210 P C -1.679 175.599 177.300 -0.036 0.000 1.223 210 P CA -0.536 62.544 63.100 -0.033 0.000 0.784 210 P CB 0.719 32.390 31.700 -0.048 0.000 0.923 211 E N 1.719 121.885 120.200 -0.056 0.000 2.113 211 E HA 0.343 nan 4.350 nan 0.000 0.273 211 E C -1.685 174.852 176.600 -0.107 0.000 0.924 211 E CA -1.253 55.113 56.400 -0.057 0.000 0.764 211 E CB 2.596 32.267 29.700 -0.048 0.000 1.104 211 E HN 0.673 8.887 8.360 -0.064 0.108 0.406 212 I N 4.497 124.984 120.570 -0.138 0.000 2.582 212 I HA 0.763 nan 4.170 nan 0.000 0.292 212 I C -2.921 173.045 176.117 -0.250 0.000 1.066 212 I CA -2.244 58.883 61.300 -0.288 0.000 1.053 212 I CB 3.653 41.323 38.000 -0.550 0.000 1.241 212 I HN 0.393 8.557 8.210 -0.077 0.000 0.421 213 A N 6.302 129.018 122.820 -0.173 0.000 2.572 213 A HA 0.948 nan 4.320 nan 0.000 0.295 213 A C -2.841 174.855 177.584 0.188 0.000 1.072 213 A CA -0.882 51.206 52.037 0.086 0.000 0.691 213 A CB 3.617 22.686 19.000 0.115 0.000 1.291 213 A HN 0.443 8.484 8.150 -0.182 0.000 0.404 214 S N -0.656 115.262 115.700 0.363 0.000 2.570 214 S HA 1.049 nan 4.470 nan 0.000 0.270 214 S C -2.181 172.470 174.600 0.084 0.000 1.149 214 S CA -0.960 57.417 58.200 0.295 0.000 0.837 214 S CB 3.593 66.987 63.200 0.323 0.000 1.124 214 S HN 0.928 9.501 8.310 0.439 0.000 0.465 215 I N -1.333 119.143 120.570 -0.155 0.000 2.994 215 I HA 0.525 nan 4.170 nan 0.000 0.306 215 I C -3.055 172.982 176.117 -0.133 0.000 1.195 215 I CA -1.697 59.393 61.300 -0.351 0.000 1.001 215 I CB 3.672 41.074 38.000 -0.997 0.000 1.244 215 I HN 0.430 8.609 8.210 -0.052 0.000 0.437 216 T N 5.596 120.097 114.554 -0.087 0.000 2.909 216 T HA 0.469 nan 4.350 nan 0.000 0.299 216 T C -1.641 173.034 174.700 -0.043 0.000 1.073 216 T CA -1.829 60.248 62.100 -0.037 0.000 0.999 216 T CB 2.476 71.406 68.868 0.103 0.000 1.098 216 T HN 0.144 8.320 8.240 -0.106 0.000 0.477 217 V N 6.183 126.072 119.914 -0.042 0.000 2.752 217 V HA -0.207 nan 4.120 nan 0.000 0.306 217 V C 0.585 176.695 176.094 0.027 0.000 1.099 217 V CA 2.091 64.389 62.300 -0.004 0.000 1.240 217 V CB -0.062 31.754 31.823 -0.010 0.000 0.887 217 V HN 0.604 8.753 8.190 -0.068 0.000 0.499 218 G N 5.697 114.533 108.800 0.060 0.000 2.254 218 G HA2 -0.228 nan 3.960 nan 0.000 0.225 218 G HA3 -0.228 nan 3.960 nan 0.000 0.225 218 G C -1.248 173.709 174.900 0.096 0.000 1.003 218 G CA -0.130 45.012 45.100 0.070 0.000 0.622 218 G HN 0.453 8.791 8.290 0.080 0.000 0.507 219 N N -0.461 118.280 118.700 0.068 0.000 2.972 219 N HA 0.238 nan 4.740 nan 0.000 0.262 219 N C -2.059 173.342 175.510 -0.181 0.000 1.478 219 N CA -0.943 52.112 53.050 0.009 0.000 0.841 219 N CB 1.650 40.130 38.487 -0.011 0.000 1.512 219 N HN -0.208 8.131 8.380 0.038 0.064 0.548 220 K N -2.249 117.956 120.400 -0.325 0.000 2.120 220 K HA 0.080 nan 4.320 nan 0.000 0.245 220 K C 0.139 176.596 176.600 -0.239 0.000 1.024 220 K CA 0.010 55.985 56.287 -0.521 0.000 0.906 220 K CB 0.743 32.989 32.500 -0.423 0.000 1.051 220 K HN -0.025 8.109 8.250 -0.195 0.000 0.491 221 Y N -0.174 119.998 120.300 -0.215 0.000 2.597 221 Y HA -0.202 nan 4.550 nan 0.000 0.336 221 Y C -0.150 175.736 175.900 -0.023 0.000 1.216 221 Y CA 2.111 60.169 58.100 -0.069 0.000 1.463 221 Y CB 0.581 39.016 38.460 -0.042 0.000 1.303 221 Y HN -0.283 7.945 8.280 -0.087 0.000 0.576 222 R N 4.734 125.392 120.500 0.262 0.000 2.439 222 R HA 0.418 nan 4.340 nan 0.000 0.310 222 R C -1.858 174.611 176.300 0.282 0.000 0.955 222 R CA -1.456 54.760 56.100 0.194 0.000 0.853 222 R CB 3.056 33.424 30.300 0.115 0.000 1.171 222 R HN 0.677 9.123 8.270 0.293 0.000 0.449 223 I N 6.683 127.375 120.570 0.203 0.000 2.353 223 I HA 0.151 nan 4.170 nan 0.000 0.293 223 I C -0.396 175.874 176.117 0.255 0.000 0.992 223 I CA -0.990 60.440 61.300 0.215 0.000 1.268 223 I CB 1.000 39.065 38.000 0.108 0.000 1.387 223 I HN 0.341 8.634 8.210 0.139 0.000 0.478 224 Y N 8.024 128.343 120.300 0.031 0.000 2.442 224 Y HA -0.243 nan 4.550 nan 0.000 0.330 224 Y C 0.121 176.041 175.900 0.034 0.000 1.129 224 Y CA 0.045 58.164 58.100 0.033 0.000 1.365 224 Y CB 0.207 38.674 38.460 0.012 0.000 1.233 224 Y HN 0.151 8.726 8.280 0.491 0.000 0.529 225 D N 3.159 123.637 120.400 0.130 0.000 2.313 225 D HA -0.016 nan 4.640 nan 0.000 0.247 225 D C 0.670 177.034 176.300 0.107 0.000 1.094 225 D CA -0.748 53.306 54.000 0.089 0.000 0.925 225 D CB 1.678 42.503 40.800 0.042 0.000 1.188 225 D HN -0.002 8.403 8.370 0.058 0.000 0.430 226 Q N 2.712 122.559 119.800 0.078 0.000 2.124 226 Q HA -0.516 nan 4.340 nan 0.000 0.215 226 Q C 1.774 177.822 176.000 0.080 0.000 1.015 226 Q CA 3.982 59.827 55.803 0.071 0.000 0.890 226 Q CB -0.027 28.738 28.738 0.045 0.000 0.966 226 Q HN 0.667 8.974 8.270 0.062 0.000 0.412 227 E N -1.989 118.248 120.200 0.063 0.000 2.077 227 E HA -0.335 nan 4.350 nan 0.000 0.193 227 E C 2.356 179.005 176.600 0.081 0.000 0.989 227 E CA 2.795 59.226 56.400 0.053 0.000 0.800 227 E CB -0.686 29.029 29.700 0.026 0.000 0.746 227 E HN -0.193 8.290 8.360 0.051 -0.093 0.452 228 E N -0.186 120.079 120.200 0.108 0.000 2.051 228 E HA -0.298 nan 4.350 nan 0.000 0.192 228 E C 2.387 179.233 176.600 0.410 0.000 0.991 228 E CA 2.812 59.321 56.400 0.181 0.000 0.799 228 E CB 0.120 29.881 29.700 0.102 0.000 0.748 228 E HN -0.480 8.056 8.360 0.087 -0.123 0.449 229 V N 0.212 120.356 119.914 0.383 0.000 2.427 229 V HA -0.355 nan 4.120 nan 0.000 0.248 229 V C 1.308 177.586 176.094 0.307 0.000 1.051 229 V CA 3.615 66.153 62.300 0.397 0.000 1.048 229 V CB -0.327 31.617 31.823 0.201 0.000 0.666 229 V HN -0.157 8.202 8.190 0.281 0.000 0.456 230 K N -0.301 120.208 120.400 0.180 0.000 2.281 230 K HA -0.348 nan 4.320 nan 0.000 0.203 230 K C 1.675 178.325 176.600 0.083 0.000 1.046 230 K CA 2.761 59.112 56.287 0.108 0.000 0.938 230 K CB -0.320 32.219 32.500 0.065 0.000 0.737 230 K HN -0.115 8.231 8.250 0.159 0.000 0.458 231 K N -2.187 118.258 120.400 0.075 0.000 2.097 231 K HA -0.199 nan 4.320 nan 0.000 0.205 231 K C 1.461 177.958 176.600 -0.171 0.000 1.050 231 K CA 2.647 58.873 56.287 -0.101 0.000 0.938 231 K CB 0.311 32.667 32.500 -0.240 0.000 0.718 231 K HN -0.487 7.689 8.250 0.137 0.155 0.442 232 F N -2.860 117.114 119.950 0.039 0.000 2.512 232 F HA -0.124 nan 4.527 nan 0.000 0.296 232 F C 0.993 176.800 175.800 0.012 0.000 1.110 232 F CA 0.498 58.515 58.000 0.027 0.000 1.446 232 F CB 0.438 39.458 39.000 0.034 0.000 1.092 232 F HN -0.683 7.766 8.300 0.426 0.106 0.554 233 L N 0.000 121.339 121.223 0.194 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 0.106 0.000 0.813 233 L CB 0.000 42.110 42.059 0.085 0.000 0.961 233 L HN 0.000 8.237 8.230 0.222 0.126 0.502