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_C DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.587 174.700 -0.189 0.000 1.109 13 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 13 T CB 0.000 68.792 68.868 -0.127 0.000 0.612 14 V N -0.561 119.231 119.914 -0.204 0.000 3.103 14 V HA 0.551 nan 4.120 nan 0.000 0.311 14 V C -1.632 174.281 176.094 -0.300 0.000 1.322 14 V CA -2.310 59.832 62.300 -0.263 0.000 1.063 14 V CB 2.669 34.442 31.823 -0.083 0.000 1.090 14 V HN -0.097 8.000 8.190 -0.154 0.000 0.462 15 F N -0.194 119.722 119.950 -0.055 0.000 2.410 15 F HA 0.389 nan 4.527 nan 0.000 0.348 15 F C 0.229 175.994 175.800 -0.058 0.000 1.106 15 F CA -0.572 57.380 58.000 -0.080 0.000 1.163 15 F CB 0.925 39.882 39.000 -0.071 0.000 1.129 15 F HN -0.030 8.292 8.300 0.036 0.000 0.516 16 S N 4.292 120.048 115.700 0.094 0.000 2.600 16 S HA 0.291 nan 4.470 nan 0.000 0.265 16 S C -0.564 174.083 174.600 0.080 0.000 1.325 16 S CA -1.349 56.901 58.200 0.084 0.000 1.002 16 S CB -0.266 62.895 63.200 -0.065 0.000 0.921 16 S HN 0.519 8.834 8.310 0.009 0.000 0.554 17 P HA -0.102 nan 4.420 nan 0.000 0.226 17 P C -1.361 175.949 177.300 0.016 0.000 1.146 17 P CA 1.838 64.968 63.100 0.049 0.000 0.773 17 P CB -0.339 31.397 31.700 0.061 0.000 0.772 18 D N -5.380 115.025 120.400 0.009 0.000 2.402 18 D HA -0.056 nan 4.640 nan 0.000 0.216 18 D C 0.629 176.896 176.300 -0.055 0.000 1.128 18 D CA -0.661 53.328 54.000 -0.019 0.000 0.833 18 D CB -0.710 40.092 40.800 0.003 0.000 0.971 18 D HN -0.680 7.619 8.370 0.014 0.079 0.503 19 G N 1.104 109.873 108.800 -0.051 0.000 2.326 19 G HA2 -0.476 nan 3.960 nan 0.000 0.286 19 G HA3 -0.476 nan 3.960 nan 0.000 0.286 19 G C -1.314 173.602 174.900 0.028 0.000 1.096 19 G CA 0.254 45.324 45.100 -0.051 0.000 1.003 19 G HN 0.249 8.349 8.290 -0.024 0.176 0.503 20 R N -2.117 118.368 120.500 -0.024 0.000 2.698 20 R HA 0.449 nan 4.340 nan 0.000 0.275 20 R C -1.772 174.344 176.300 -0.306 0.000 1.001 20 R CA -2.071 53.906 56.100 -0.206 0.000 0.896 20 R CB 3.861 33.858 30.300 -0.505 0.000 1.218 20 R HN -0.260 8.044 8.270 -0.056 -0.067 0.462 21 L N 2.843 123.894 121.223 -0.288 0.000 2.288 21 L HA 0.308 nan 4.340 nan 0.000 0.283 21 L C 0.471 177.158 176.870 -0.305 0.000 1.072 21 L CA -2.484 52.175 54.840 -0.302 0.000 0.862 21 L CB -2.008 39.895 42.059 -0.261 0.000 1.245 21 L HN 0.793 8.895 8.230 -0.212 0.000 0.432 22 F N 5.205 125.003 119.950 -0.253 0.000 2.120 22 F HA -0.500 nan 4.527 nan 0.000 0.300 22 F C 1.717 177.046 175.800 -0.786 0.000 1.095 22 F CA 4.420 62.121 58.000 -0.499 0.000 1.249 22 F CB -0.315 38.396 39.000 -0.481 0.000 0.995 22 F HN -0.154 7.975 8.300 -0.285 0.000 0.480 23 Q N -1.894 117.708 119.800 -0.331 0.000 2.096 23 Q HA -0.354 nan 4.340 nan 0.000 0.204 23 Q C 2.528 178.450 176.000 -0.130 0.000 0.982 23 Q CA 3.405 59.065 55.803 -0.238 0.000 0.850 23 Q CB -0.812 27.875 28.738 -0.086 0.000 0.901 23 Q HN 0.119 8.272 8.270 -0.195 0.000 0.422 24 V N 0.544 120.392 119.914 -0.111 0.000 2.490 24 V HA -0.361 nan 4.120 nan 0.000 0.250 24 V C 2.193 178.282 176.094 -0.009 0.000 1.061 24 V CA 3.415 65.690 62.300 -0.042 0.000 1.064 24 V CB -0.547 31.246 31.823 -0.049 0.000 0.670 24 V HN -0.465 7.636 8.190 -0.144 0.002 0.461 25 E N 0.401 120.572 120.200 -0.047 0.000 2.028 25 E HA -0.307 nan 4.350 nan 0.000 0.191 25 E C 2.608 179.337 176.600 0.216 0.000 0.988 25 E CA 3.077 59.517 56.400 0.067 0.000 0.799 25 E CB -0.590 29.178 29.700 0.114 0.000 0.755 25 E HN -0.427 7.739 8.360 -0.134 0.113 0.447 26 Y N -1.049 119.311 120.300 0.101 0.000 2.207 26 Y HA -0.319 nan 4.550 nan 0.000 0.287 26 Y C 2.216 178.144 175.900 0.046 0.000 1.156 26 Y CA 0.248 58.386 58.100 0.065 0.000 1.182 26 Y CB -1.538 36.955 38.460 0.054 0.000 0.979 26 Y HN 0.206 8.390 8.280 -0.160 0.000 0.521 27 A N -1.363 121.572 122.820 0.191 0.000 1.883 27 A HA -0.393 nan 4.320 nan 0.000 0.217 27 A C 2.157 179.800 177.584 0.099 0.000 1.186 27 A CA 2.962 55.068 52.037 0.116 0.000 0.624 27 A CB -0.868 18.179 19.000 0.079 0.000 0.822 27 A HN 0.424 8.659 8.150 0.154 0.008 0.444 28 R N -2.477 118.083 120.500 0.099 0.000 2.105 28 R HA -0.406 nan 4.340 nan 0.000 0.239 28 R C 2.688 179.036 176.300 0.079 0.000 1.135 28 R CA 3.352 59.500 56.100 0.081 0.000 0.967 28 R CB -0.378 29.970 30.300 0.080 0.000 0.861 28 R HN -0.488 7.770 8.270 0.103 0.074 0.442 29 E N -0.934 119.328 120.200 0.104 0.000 2.038 29 E HA -0.331 nan 4.350 nan 0.000 0.195 29 E C 2.116 178.745 176.600 0.049 0.000 1.000 29 E CA 2.735 59.181 56.400 0.077 0.000 0.803 29 E CB -0.568 29.180 29.700 0.080 0.000 0.750 29 E HN -0.570 7.775 8.360 0.144 0.101 0.448 30 A N -1.317 121.534 122.820 0.052 0.000 1.986 30 A HA -0.239 nan 4.320 nan 0.000 0.220 30 A C 1.924 179.523 177.584 0.026 0.000 1.171 30 A CA 2.865 54.922 52.037 0.034 0.000 0.640 30 A CB -0.536 18.486 19.000 0.037 0.000 0.811 30 A HN -0.465 7.729 8.150 0.073 0.000 0.451 31 V N -5.496 114.437 119.914 0.031 0.000 2.548 31 V HA -0.136 nan 4.120 nan 0.000 0.249 31 V C 1.832 177.934 176.094 0.013 0.000 1.055 31 V CA 2.524 64.836 62.300 0.020 0.000 1.065 31 V CB -0.276 31.561 31.823 0.023 0.000 0.681 31 V HN -0.688 7.414 8.190 0.043 0.114 0.462 32 K N 0.438 120.850 120.400 0.020 0.000 2.209 32 K HA -0.303 nan 4.320 nan 0.000 0.204 32 K C 1.747 178.351 176.600 0.007 0.000 1.048 32 K CA 3.185 59.480 56.287 0.015 0.000 0.940 32 K CB -0.257 32.256 32.500 0.023 0.000 0.729 32 K HN -0.168 7.979 8.250 0.029 0.120 0.451 33 K N -3.227 117.178 120.400 0.008 0.000 2.504 33 K HA -0.086 nan 4.320 nan 0.000 0.199 33 K C 0.148 176.747 176.600 -0.002 0.000 1.028 33 K CA -0.362 55.927 56.287 0.002 0.000 1.164 33 K CB -0.632 31.870 32.500 0.003 0.000 0.877 33 K HN -0.759 7.374 8.250 0.013 0.125 0.508 34 G N -0.325 108.473 108.800 -0.004 0.000 2.552 34 G HA2 0.195 nan 3.960 nan 0.000 0.318 34 G HA3 0.195 nan 3.960 nan 0.000 0.318 34 G C -1.858 173.032 174.900 -0.015 0.000 1.240 34 G CA -2.347 42.747 45.100 -0.010 0.000 1.002 34 G HN -0.643 7.458 8.290 -0.002 0.188 0.493 35 S N -1.940 113.748 115.700 -0.021 0.000 2.580 35 S HA -0.105 nan 4.470 nan 0.000 0.266 35 S C 0.025 174.606 174.600 -0.032 0.000 1.354 35 S CA 0.459 58.644 58.200 -0.025 0.000 1.008 35 S CB 0.824 64.007 63.200 -0.029 0.000 0.898 35 S HN 0.169 8.466 8.310 -0.021 0.000 0.555 36 T N 3.006 117.540 114.554 -0.034 0.000 2.907 36 T HA 0.554 nan 4.350 nan 0.000 0.284 36 T C -2.054 172.613 174.700 -0.055 0.000 1.004 36 T CA -0.680 61.395 62.100 -0.042 0.000 1.063 36 T CB 1.306 70.153 68.868 -0.036 0.000 0.992 36 T HN 0.182 8.403 8.240 -0.032 0.000 0.483 37 A N 5.033 127.813 122.820 -0.067 0.000 2.599 37 A HA 1.174 nan 4.320 nan 0.000 0.290 37 A C -3.064 174.465 177.584 -0.093 0.000 1.101 37 A CA -0.678 51.311 52.037 -0.079 0.000 0.674 37 A CB 3.252 22.203 19.000 -0.080 0.000 1.277 37 A HN 0.727 8.837 8.150 -0.066 0.000 0.419 38 L N -6.460 114.704 121.223 -0.098 0.000 2.801 38 L HA 0.974 nan 4.340 nan 0.000 0.264 38 L C -1.959 174.856 176.870 -0.092 0.000 1.086 38 L CA -1.269 53.505 54.840 -0.110 0.000 0.920 38 L CB 3.185 45.175 42.059 -0.114 0.000 1.529 38 L HN 0.958 9.132 8.230 -0.094 0.000 0.399 39 G N -4.466 104.279 108.800 -0.091 0.000 2.698 39 G HA2 0.871 nan 3.960 nan 0.000 0.293 39 G HA3 0.871 nan 3.960 nan 0.000 0.293 39 G C -3.306 171.566 174.900 -0.047 0.000 1.437 39 G CA 0.117 45.188 45.100 -0.048 0.000 0.852 39 G HN 0.476 8.693 8.290 -0.122 0.000 0.499 40 M N -3.704 115.905 119.600 0.015 0.000 2.426 40 M HA 0.616 nan 4.480 nan 0.000 0.289 40 M C -2.188 174.171 176.300 0.099 0.000 1.168 40 M CA -0.111 55.212 55.300 0.038 0.000 0.933 40 M CB 4.206 36.875 32.600 0.116 0.000 1.750 40 M HN 0.462 8.779 8.290 0.045 0.000 0.494 41 K N 1.099 121.535 120.400 0.059 0.000 2.326 41 K HA 0.583 nan 4.320 nan 0.000 0.275 41 K C -0.435 176.268 176.600 0.171 0.000 1.018 41 K CA 1.328 57.609 56.287 -0.010 0.000 0.962 41 K CB 0.807 33.305 32.500 -0.004 0.000 0.953 41 K HN 0.487 8.748 8.250 0.019 0.000 0.475 42 F N -1.423 118.583 119.950 0.094 0.000 3.084 42 F HA 0.648 nan 4.527 nan 0.000 0.336 42 F C 0.238 176.063 175.800 0.042 0.000 1.230 42 F CA -2.447 55.596 58.000 0.071 0.000 0.993 42 F CB 0.482 39.510 39.000 0.047 0.000 1.496 42 F HN 0.716 8.677 8.300 -0.565 0.000 0.522 43 A N 1.592 124.773 122.820 0.601 0.000 1.901 43 A HA -0.454 nan 4.320 nan 0.000 0.227 43 A C 0.411 178.115 177.584 0.201 0.000 1.551 43 A CA 2.993 55.239 52.037 0.349 0.000 0.769 43 A CB -0.724 18.469 19.000 0.323 0.000 0.845 43 A HN 0.435 8.864 8.150 0.634 0.101 0.481 44 N N -1.331 117.499 118.700 0.216 0.000 2.536 44 N HA 0.172 nan 4.740 nan 0.000 0.286 44 N C -1.798 173.645 175.510 -0.112 0.000 1.577 44 N CA -1.101 51.973 53.050 0.039 0.000 0.883 44 N CB 1.069 39.605 38.487 0.080 0.000 1.390 44 N HN 0.104 8.773 8.380 0.482 0.000 0.491 45 G N -2.187 106.288 108.800 -0.542 0.000 2.554 45 G HA2 0.607 nan 3.960 nan 0.000 0.306 45 G HA3 0.607 nan 3.960 nan 0.000 0.306 45 G C -3.929 170.114 174.900 -1.429 0.000 1.320 45 G CA 0.488 45.098 45.100 -0.818 0.000 0.800 45 G HN -0.872 7.001 8.290 -0.694 0.000 0.481 46 V N -1.323 118.042 119.914 -0.916 0.000 2.925 46 V HA 1.039 nan 4.120 nan 0.000 0.311 46 V C -2.405 173.622 176.094 -0.112 0.000 1.104 46 V CA -2.615 59.377 62.300 -0.513 0.000 0.954 46 V CB 3.593 35.290 31.823 -0.210 0.000 1.022 46 V HN 0.168 7.988 8.190 -0.616 0.000 0.427 47 L N 2.924 124.225 121.223 0.129 0.000 2.370 47 L HA 1.179 nan 4.340 nan 0.000 0.266 47 L C -2.513 174.412 176.870 0.092 0.000 1.002 47 L CA -1.727 53.229 54.840 0.194 0.000 0.818 47 L CB 3.618 45.822 42.059 0.240 0.000 1.325 47 L HN 0.183 8.481 8.230 0.113 0.000 0.418 48 L N 1.027 122.289 121.223 0.065 0.000 2.362 48 L HA 0.995 nan 4.340 nan 0.000 0.271 48 L C -2.260 174.567 176.870 -0.073 0.000 1.002 48 L CA -0.902 53.941 54.840 0.005 0.000 0.818 48 L CB 4.297 46.372 42.059 0.026 0.000 1.298 48 L HN 0.816 9.096 8.230 0.083 0.000 0.420 49 I N 4.117 124.631 120.570 -0.093 0.000 2.610 49 I HA 0.740 nan 4.170 nan 0.000 0.289 49 I C -3.247 172.809 176.117 -0.101 0.000 1.163 49 I CA -1.441 59.785 61.300 -0.124 0.000 1.044 49 I CB 4.065 41.969 38.000 -0.161 0.000 1.251 49 I HN 0.907 9.069 8.210 -0.080 0.000 0.424 50 S N 7.202 122.847 115.700 -0.092 0.000 2.568 50 S HA 0.610 nan 4.470 nan 0.000 0.293 50 S C -2.239 172.323 174.600 -0.065 0.000 1.089 50 S CA -2.032 56.123 58.200 -0.076 0.000 0.945 50 S CB 2.684 65.841 63.200 -0.071 0.000 1.077 50 S HN 1.029 9.174 8.310 -0.095 0.107 0.485 51 D N 3.902 124.269 120.400 -0.055 0.000 2.339 51 D HA 0.143 nan 4.640 nan 0.000 0.241 51 D C -1.461 174.819 176.300 -0.034 0.000 1.183 51 D CA -0.843 53.132 54.000 -0.042 0.000 0.859 51 D CB 1.012 41.789 40.800 -0.037 0.000 1.067 51 D HN 0.027 8.363 8.370 -0.056 0.000 0.484 52 K N 7.029 127.412 120.400 -0.028 0.000 2.231 52 K HA 0.084 nan 4.320 nan 0.000 0.255 52 K C -1.377 175.214 176.600 -0.015 0.000 1.108 52 K CA -0.959 55.315 56.287 -0.022 0.000 0.997 52 K CB 0.022 32.511 32.500 -0.019 0.000 1.549 52 K HN -0.296 7.937 8.250 -0.028 0.000 0.419 53 K N 4.683 125.075 120.400 -0.015 0.000 2.262 53 K HA 0.128 nan 4.320 nan 0.000 0.282 53 K C -1.170 175.426 176.600 -0.008 0.000 1.066 53 K CA -0.429 55.852 56.287 -0.010 0.000 0.901 53 K CB 1.024 33.518 32.500 -0.010 0.000 1.089 53 K HN -0.264 7.976 8.250 -0.018 0.000 0.476 54 V N 3.640 123.551 119.914 -0.005 0.000 2.881 54 V HA 0.260 nan 4.120 nan 0.000 0.316 54 V C -1.111 174.982 176.094 -0.003 0.000 1.070 54 V CA -1.188 61.110 62.300 -0.004 0.000 0.976 54 V CB 1.460 33.282 31.823 -0.002 0.000 1.038 54 V HN 0.275 8.463 8.190 -0.004 0.000 0.446 55 R N 3.350 123.848 120.500 -0.002 0.000 1.776 55 R HA 0.212 nan 4.340 nan 0.000 0.146 55 R C -0.196 176.104 176.300 -0.001 0.000 2.057 55 R CA 0.302 56.401 56.100 -0.002 0.000 1.641 55 R CB 0.593 30.891 30.300 -0.002 0.000 1.256 55 R HN 0.166 8.434 8.270 -0.003 0.000 0.478 56 S N -0.811 114.889 115.700 -0.001 0.000 2.584 56 S HA 0.142 nan 4.470 nan 0.000 0.270 56 S C 1.732 176.332 174.600 0.000 0.000 1.346 56 S CA -0.408 57.791 58.200 -0.000 0.000 1.018 56 S CB 0.692 63.892 63.200 -0.001 0.000 0.899 56 S HN -0.048 8.262 8.310 -0.001 0.000 0.542 57 R N 2.688 123.188 120.500 0.001 0.000 2.148 57 R HA -0.140 nan 4.340 nan 0.000 0.223 57 R C 0.857 177.157 176.300 0.001 0.000 1.088 57 R CA 1.917 58.018 56.100 0.001 0.000 0.985 57 R CB -0.172 30.128 30.300 0.001 0.000 0.880 57 R HN 0.565 8.835 8.270 0.001 0.000 0.451 58 L N -2.819 118.405 121.223 0.001 0.000 2.549 58 L HA -0.161 nan 4.340 nan 0.000 0.229 58 L C 0.247 177.117 176.870 0.000 0.000 1.158 58 L CA 0.666 55.507 54.840 0.001 0.000 0.842 58 L CB -0.477 41.583 42.059 0.000 0.000 0.952 58 L HN -0.366 7.827 8.230 0.000 0.038 0.452 59 I N -1.127 119.443 120.570 0.000 0.000 2.529 59 I HA -0.080 nan 4.170 nan 0.000 0.284 59 I C 1.242 177.359 176.117 0.000 0.000 1.082 59 I CA -0.866 60.434 61.300 -0.000 0.000 1.406 59 I CB -0.113 37.886 38.000 -0.001 0.000 1.405 59 I HN -0.946 7.191 8.210 0.000 0.073 0.548 60 E N 8.511 128.711 120.200 -0.000 0.000 2.773 60 E HA -0.070 nan 4.350 nan 0.000 0.302 60 E C -0.075 176.525 176.600 0.000 0.000 1.574 60 E CA -0.520 55.880 56.400 0.000 0.000 1.775 60 E CB -2.030 27.670 29.700 0.000 0.000 1.413 60 E HN 0.490 8.849 8.360 -0.001 0.000 0.471 61 Q N 0.908 120.709 119.800 0.001 0.000 2.547 61 Q HA -0.651 nan 4.340 nan 0.000 0.463 61 Q C 0.734 176.734 176.000 0.000 0.000 0.559 61 Q CA 2.277 58.080 55.803 0.001 0.000 0.977 61 Q CB -2.283 26.458 28.738 0.004 0.000 2.344 61 Q HN 0.343 8.515 8.270 0.001 0.098 1.049 62 N N 0.678 119.379 118.700 0.002 0.000 2.165 62 N HA -0.424 nan 4.740 nan 0.000 0.198 62 N C 2.114 177.622 175.510 -0.003 0.000 0.999 62 N CA 2.713 55.763 53.050 0.001 0.000 0.893 62 N CB -0.415 38.075 38.487 0.004 0.000 1.025 62 N HN 0.257 8.639 8.380 0.004 0.000 0.456 63 S N 0.487 116.185 115.700 -0.003 0.000 2.441 63 S HA -0.312 nan 4.470 nan 0.000 0.242 63 S C 1.284 175.879 174.600 -0.008 0.000 1.018 63 S CA 2.922 61.120 58.200 -0.005 0.000 0.988 63 S CB 0.030 63.229 63.200 -0.003 0.000 0.778 63 S HN -0.391 7.880 8.310 -0.001 0.038 0.498 64 I N 1.334 121.899 120.570 -0.009 0.000 2.664 64 I HA -0.051 nan 4.170 nan 0.000 0.291 64 I C -2.114 173.993 176.117 -0.018 0.000 1.120 64 I CA -1.462 59.831 61.300 -0.012 0.000 1.503 64 I CB -0.513 37.480 38.000 -0.011 0.000 1.506 64 I HN -0.507 7.658 8.210 -0.007 0.041 0.621 65 E N 3.362 123.550 120.200 -0.020 0.000 2.324 65 E HA -0.108 nan 4.350 nan 0.000 0.271 65 E C -0.933 175.644 176.600 -0.038 0.000 1.028 65 E CA 0.279 56.662 56.400 -0.029 0.000 0.890 65 E CB 0.177 29.859 29.700 -0.030 0.000 1.004 65 E HN -0.555 7.713 8.360 -0.017 0.082 0.431 66 K N 3.445 123.817 120.400 -0.046 0.000 2.313 66 K HA 0.083 nan 4.320 nan 0.000 0.197 66 K C 0.215 176.769 176.600 -0.077 0.000 1.061 66 K CA 0.730 56.983 56.287 -0.057 0.000 0.980 66 K CB 1.415 33.883 32.500 -0.054 0.000 0.888 66 K HN -0.098 8.565 8.250 -0.044 -0.440 0.502 67 I N 0.257 120.778 120.570 -0.082 0.000 2.352 67 I HA -0.102 nan 4.170 nan 0.000 0.290 67 I C -0.711 175.337 176.117 -0.116 0.000 1.036 67 I CA 0.168 61.404 61.300 -0.108 0.000 1.336 67 I CB -0.125 37.811 38.000 -0.106 0.000 1.407 67 I HN -0.605 7.867 8.210 -0.069 -0.304 0.497 68 Q N 7.306 127.027 119.800 -0.132 0.000 2.348 68 Q HA 0.375 nan 4.340 nan 0.000 0.271 68 Q C -1.608 174.306 176.000 -0.144 0.000 1.067 68 Q CA -2.201 53.533 55.803 -0.115 0.000 0.839 68 Q CB 4.117 32.807 28.738 -0.081 0.000 1.354 68 Q HN 0.810 8.886 8.270 -0.143 0.108 0.447 69 L N 1.613 122.764 121.223 -0.121 0.000 2.289 69 L HA 0.407 nan 4.340 nan 0.000 0.285 69 L C -0.037 176.813 176.870 -0.034 0.000 1.049 69 L CA -0.196 54.573 54.840 -0.118 0.000 0.804 69 L CB 0.846 42.841 42.059 -0.107 0.000 1.195 69 L HN 0.573 8.747 8.230 -0.093 0.000 0.428 70 I N 3.053 123.627 120.570 0.007 0.000 3.265 70 I HA -0.053 nan 4.170 nan 0.000 0.282 70 I C -0.167 175.986 176.117 0.060 0.000 1.207 70 I CA 1.318 62.651 61.300 0.055 0.000 1.449 70 I CB 1.078 39.150 38.000 0.120 0.000 1.121 70 I HN 0.848 9.057 8.210 -0.002 0.000 0.442 71 D N -2.289 118.159 120.400 0.080 0.000 2.766 71 D HA 0.041 nan 4.640 nan 0.000 0.244 71 D C -1.512 174.891 176.300 0.171 0.000 1.198 71 D CA -0.202 53.872 54.000 0.123 0.000 0.739 71 D CB 2.184 43.069 40.800 0.142 0.000 1.379 71 D HN -0.625 7.787 8.370 0.070 0.000 0.437 72 D N 1.500 122.009 120.400 0.182 0.000 2.332 72 D HA -0.322 nan 4.640 nan 0.000 0.209 72 D C 0.760 177.069 176.300 0.016 0.000 0.988 72 D CA 2.998 57.040 54.000 0.070 0.000 0.912 72 D CB -0.034 40.756 40.800 -0.017 0.000 0.899 72 D HN 0.487 8.965 8.370 0.180 0.000 0.477 73 Y N -6.100 114.324 120.300 0.205 0.000 2.588 73 Y HA 0.159 nan 4.550 nan 0.000 0.247 73 Y C -1.662 174.430 175.900 0.319 0.000 1.157 73 Y CA -1.380 56.859 58.100 0.232 0.000 1.215 73 Y CB 0.087 38.608 38.460 0.103 0.000 1.245 73 Y HN -0.629 8.219 8.280 0.517 -0.258 0.534 74 V N -0.817 119.367 119.914 0.450 0.000 2.655 74 V HA 0.639 nan 4.120 nan 0.000 0.301 74 V C -2.819 173.377 176.094 0.170 0.000 1.082 74 V CA -1.547 60.979 62.300 0.377 0.000 0.899 74 V CB 3.298 35.275 31.823 0.256 0.000 1.014 74 V HN 0.143 8.432 8.190 0.359 0.117 0.429 75 A N 7.548 130.408 122.820 0.066 0.000 2.384 75 A HA 1.162 nan 4.320 nan 0.000 0.312 75 A C -2.970 174.589 177.584 -0.041 0.000 1.113 75 A CA -2.546 49.375 52.037 -0.193 0.000 0.779 75 A CB 4.167 22.740 19.000 -0.712 0.000 1.307 75 A HN 1.117 9.447 8.150 0.299 0.000 0.436 76 A N -0.898 121.842 122.820 -0.134 0.000 2.515 76 A HA 0.962 nan 4.320 nan 0.000 0.298 76 A C -2.818 174.623 177.584 -0.240 0.000 1.059 76 A CA -1.316 50.563 52.037 -0.263 0.000 0.698 76 A CB 3.642 22.316 19.000 -0.543 0.000 1.289 76 A HN 0.827 8.774 8.150 -0.155 0.110 0.404 77 V N 1.331 121.096 119.914 -0.248 0.000 2.735 77 V HA 0.777 nan 4.120 nan 0.000 0.310 77 V C -2.383 173.594 176.094 -0.194 0.000 1.061 77 V CA -1.888 60.304 62.300 -0.180 0.000 0.913 77 V CB 3.753 35.497 31.823 -0.131 0.000 1.005 77 V HN 0.204 8.218 8.190 -0.293 0.000 0.428 78 T N 8.445 122.912 114.554 -0.145 0.000 2.916 78 T HA 0.718 nan 4.350 nan 0.000 0.292 78 T C -1.928 172.724 174.700 -0.081 0.000 1.064 78 T CA -1.835 60.191 62.100 -0.124 0.000 1.011 78 T CB 1.667 70.466 68.868 -0.114 0.000 1.152 78 T HN 0.091 8.259 8.240 -0.121 0.000 0.510 79 S N 2.433 118.096 115.700 -0.061 0.000 2.572 79 S HA 0.407 nan 4.470 nan 0.000 0.274 79 S C -1.441 173.146 174.600 -0.021 0.000 1.150 79 S CA 0.041 58.218 58.200 -0.040 0.000 0.944 79 S CB 1.882 65.058 63.200 -0.040 0.000 1.071 79 S HN 0.742 9.013 8.310 -0.064 0.000 0.479 80 G N 4.158 112.952 108.800 -0.011 0.000 2.236 80 G HA2 -0.076 nan 3.960 nan 0.000 0.231 80 G HA3 -0.076 nan 3.960 nan 0.000 0.231 80 G C -2.156 172.747 174.900 0.006 0.000 1.334 80 G CA -0.300 44.802 45.100 0.003 0.000 1.137 80 G HN 0.041 8.322 8.290 -0.014 0.000 0.482 81 L N 2.998 124.230 121.223 0.016 0.000 2.638 81 L HA 0.008 nan 4.340 nan 0.000 0.273 81 L C 1.389 178.268 176.870 0.014 0.000 1.147 81 L CA 0.469 55.318 54.840 0.015 0.000 0.941 81 L CB -1.814 40.258 42.059 0.021 0.000 1.251 81 L HN 0.275 8.519 8.230 0.023 0.000 0.479 82 V N 9.187 129.105 119.914 0.006 0.000 2.250 82 V HA -0.490 nan 4.120 nan 0.000 0.250 82 V C 1.269 177.370 176.094 0.012 0.000 1.060 82 V CA 4.119 66.421 62.300 0.003 0.000 1.030 82 V CB -0.169 31.654 31.823 -0.001 0.000 0.643 82 V HN 0.527 8.719 8.190 0.004 0.000 0.445 83 A N -2.419 120.411 122.820 0.015 0.000 1.873 83 A HA -0.350 nan 4.320 nan 0.000 0.218 83 A C 1.781 179.391 177.584 0.043 0.000 1.193 83 A CA 3.485 55.535 52.037 0.023 0.000 0.629 83 A CB -0.942 18.068 19.000 0.017 0.000 0.826 83 A HN 0.355 8.512 8.150 0.011 0.000 0.447 84 D N -0.298 120.134 120.400 0.053 0.000 2.106 84 D HA -0.381 nan 4.640 nan 0.000 0.191 84 D C 2.041 178.399 176.300 0.096 0.000 0.997 84 D CA 3.223 57.292 54.000 0.115 0.000 0.834 84 D CB -0.610 40.263 40.800 0.122 0.000 0.956 84 D HN -0.323 8.069 8.370 0.037 0.000 0.448 85 A N -0.475 122.371 122.820 0.044 0.000 1.892 85 A HA -0.358 nan 4.320 nan 0.000 0.218 85 A C 1.938 179.525 177.584 0.004 0.000 1.188 85 A CA 3.168 55.208 52.037 0.005 0.000 0.631 85 A CB -0.632 18.359 19.000 -0.014 0.000 0.822 85 A HN 0.260 8.433 8.150 0.037 0.000 0.447 86 R N -1.588 118.922 120.500 0.016 0.000 2.082 86 R HA -0.338 nan 4.340 nan 0.000 0.234 86 R C 1.924 178.248 176.300 0.040 0.000 1.136 86 R CA 3.384 59.496 56.100 0.020 0.000 0.935 86 R CB 0.059 30.371 30.300 0.021 0.000 0.842 86 R HN -0.216 8.065 8.270 0.018 0.000 0.430 87 V N 0.473 120.423 119.914 0.060 0.000 2.380 87 V HA -0.350 nan 4.120 nan 0.000 0.251 87 V C 1.971 178.114 176.094 0.081 0.000 1.063 87 V CA 3.607 65.959 62.300 0.087 0.000 1.055 87 V CB -0.669 31.226 31.823 0.120 0.000 0.657 87 V HN -0.366 7.860 8.190 0.060 0.000 0.455 88 L N -1.467 119.768 121.223 0.020 0.000 2.093 88 L HA -0.309 nan 4.340 nan 0.000 0.208 88 L C 1.852 178.770 176.870 0.080 0.000 1.085 88 L CA 3.316 58.122 54.840 -0.057 0.000 0.755 88 L CB -0.308 41.644 42.059 -0.179 0.000 0.904 88 L HN -0.178 8.067 8.230 0.029 0.002 0.435 89 V N 0.722 120.673 119.914 0.062 0.000 2.261 89 V HA -0.567 nan 4.120 nan 0.000 0.246 89 V C 2.005 178.162 176.094 0.105 0.000 1.047 89 V CA 4.914 67.263 62.300 0.081 0.000 1.015 89 V CB -1.053 30.784 31.823 0.023 0.000 0.642 89 V HN 0.113 8.230 8.190 0.030 0.091 0.446 90 D N 0.055 120.507 120.400 0.087 0.000 2.133 90 D HA -0.355 nan 4.640 nan 0.000 0.195 90 D C 1.994 178.347 176.300 0.089 0.000 0.997 90 D CA 3.332 57.377 54.000 0.074 0.000 0.840 90 D CB -0.453 40.387 40.800 0.067 0.000 0.947 90 D HN -0.239 8.176 8.370 0.074 0.000 0.452 91 F N 0.480 120.432 119.950 0.003 0.000 2.095 91 F HA -0.472 nan 4.527 nan 0.000 0.298 91 F C 0.762 176.562 175.800 -0.000 0.000 1.104 91 F CA 3.641 61.638 58.000 -0.004 0.000 1.232 91 F CB -0.050 38.930 39.000 -0.033 0.000 0.987 91 F HN -0.424 8.027 8.300 0.255 0.002 0.475 92 A N -1.237 121.690 122.820 0.177 0.000 1.940 92 A HA -0.397 nan 4.320 nan 0.000 0.219 92 A C 2.210 179.776 177.584 -0.030 0.000 1.176 92 A CA 3.195 55.283 52.037 0.085 0.000 0.631 92 A CB -0.963 18.201 19.000 0.272 0.000 0.814 92 A HN -0.103 8.172 8.150 0.316 0.065 0.446 93 R N -1.048 119.450 120.500 -0.003 0.000 2.070 93 R HA -0.321 nan 4.340 nan 0.000 0.233 93 R C 2.416 178.673 176.300 -0.072 0.000 1.137 93 R CA 3.537 59.626 56.100 -0.018 0.000 0.945 93 R CB 0.102 30.403 30.300 0.002 0.000 0.845 93 R HN -0.002 8.199 8.270 0.041 0.093 0.430 94 I N -2.626 117.872 120.570 -0.120 0.000 2.202 94 I HA -0.396 nan 4.170 nan 0.000 0.242 94 I C 1.275 177.267 176.117 -0.210 0.000 1.091 94 I CA 3.930 65.142 61.300 -0.146 0.000 1.368 94 I CB -0.289 37.621 38.000 -0.151 0.000 1.058 94 I HN -0.031 8.111 8.210 -0.114 0.000 0.410 95 S N 0.645 116.127 115.700 -0.363 0.000 2.387 95 S HA -0.511 nan 4.470 nan 0.000 0.230 95 S C 2.033 176.520 174.600 -0.188 0.000 1.035 95 S CA 3.591 61.568 58.200 -0.373 0.000 1.014 95 S CB -0.237 62.622 63.200 -0.569 0.000 0.836 95 S HN 0.238 8.269 8.310 -0.466 0.000 0.466 96 A N 0.746 123.483 122.820 -0.138 0.000 1.858 96 A HA -0.300 nan 4.320 nan 0.000 0.216 96 A C 2.247 179.799 177.584 -0.053 0.000 1.190 96 A CA 3.185 55.177 52.037 -0.076 0.000 0.617 96 A CB -0.982 17.997 19.000 -0.036 0.000 0.827 96 A HN -0.026 7.947 8.150 -0.147 0.089 0.443 97 Q N -1.930 117.838 119.800 -0.054 0.000 2.112 97 Q HA -0.417 nan 4.340 nan 0.000 0.206 97 Q C 2.779 178.756 176.000 -0.038 0.000 0.987 97 Q CA 2.549 58.330 55.803 -0.037 0.000 0.858 97 Q CB -0.865 27.850 28.738 -0.038 0.000 0.905 97 Q HN -0.416 7.751 8.270 -0.066 0.063 0.420 98 Q N -0.481 119.282 119.800 -0.061 0.000 2.014 98 Q HA -0.448 nan 4.340 nan 0.000 0.207 98 Q C 2.088 178.081 176.000 -0.012 0.000 0.993 98 Q CA 3.476 59.247 55.803 -0.052 0.000 0.850 98 Q CB -0.359 28.331 28.738 -0.079 0.000 0.916 98 Q HN 0.260 8.471 8.270 -0.089 0.005 0.417 99 E N -0.654 119.553 120.200 0.013 0.000 2.097 99 E HA -0.403 nan 4.350 nan 0.000 0.196 99 E C 2.223 178.891 176.600 0.113 0.000 1.000 99 E CA 3.035 59.501 56.400 0.110 0.000 0.804 99 E CB -0.298 29.442 29.700 0.067 0.000 0.740 99 E HN -0.560 7.786 8.360 -0.024 0.000 0.454 100 K N -1.046 119.377 120.400 0.039 0.000 2.009 100 K HA -0.347 nan 4.320 nan 0.000 0.210 100 K C 2.812 179.422 176.600 0.016 0.000 1.049 100 K CA 3.270 59.572 56.287 0.026 0.000 0.929 100 K CB -0.054 32.448 32.500 0.004 0.000 0.714 100 K HN -0.592 7.591 8.250 0.012 0.074 0.440 101 V N -1.504 118.406 119.914 -0.007 0.000 2.626 101 V HA -0.270 nan 4.120 nan 0.000 0.252 101 V C 1.633 177.694 176.094 -0.055 0.000 1.067 101 V CA 2.842 65.126 62.300 -0.027 0.000 1.081 101 V CB -0.392 31.411 31.823 -0.034 0.000 0.686 101 V HN 0.263 8.447 8.190 -0.010 0.000 0.468 102 T N -0.617 113.888 114.554 -0.081 0.000 2.866 102 T HA -0.104 nan 4.350 nan 0.000 0.250 102 T C 1.155 175.690 174.700 -0.274 0.000 1.033 102 T CA 1.981 63.954 62.100 -0.212 0.000 1.145 102 T CB 0.479 69.151 68.868 -0.326 0.000 0.866 102 T HN -0.252 7.943 8.240 -0.044 0.019 0.434 103 Y N -0.328 119.952 120.300 -0.033 0.000 2.523 103 Y HA 0.141 nan 4.550 nan 0.000 0.279 103 Y C 1.191 177.071 175.900 -0.032 0.000 1.139 103 Y CA 0.891 58.972 58.100 -0.032 0.000 1.296 103 Y CB 0.647 39.085 38.460 -0.036 0.000 1.045 103 Y HN 0.254 8.579 8.280 0.075 0.000 0.538 104 G N -2.300 106.550 108.800 0.083 0.000 2.176 104 G HA2 -0.414 nan 3.960 nan 0.000 0.253 104 G HA3 -0.414 nan 3.960 nan 0.000 0.253 104 G C -0.718 174.200 174.900 0.030 0.000 0.979 104 G CA -0.006 45.117 45.100 0.038 0.000 0.641 104 G HN -0.086 8.113 8.290 0.063 0.129 0.530 105 S N -1.582 114.147 115.700 0.049 0.000 2.579 105 S HA 0.031 nan 4.470 nan 0.000 0.290 105 S C -1.718 172.872 174.600 -0.017 0.000 1.123 105 S CA -0.317 57.881 58.200 -0.004 0.000 0.894 105 S CB 1.408 64.593 63.200 -0.024 0.000 1.095 105 S HN -0.466 7.839 8.310 0.108 0.070 0.450 106 L N 8.320 129.514 121.223 -0.049 0.000 2.404 106 L HA 0.219 nan 4.340 nan 0.000 0.277 106 L C -1.309 175.510 176.870 -0.086 0.000 1.184 106 L CA -0.707 54.095 54.840 -0.064 0.000 1.013 106 L CB -1.311 40.716 42.059 -0.053 0.000 1.318 106 L HN 0.243 8.436 8.230 -0.062 0.000 0.435 107 V N 6.440 126.293 119.914 -0.101 0.000 2.270 107 V HA -0.075 nan 4.120 nan 0.000 0.245 107 V C -1.111 174.931 176.094 -0.088 0.000 1.043 107 V CA 2.094 64.334 62.300 -0.100 0.000 1.014 107 V CB 0.579 32.330 31.823 -0.121 0.000 0.645 107 V HN -0.228 7.870 8.190 -0.114 0.024 0.447 108 N N -3.333 115.304 118.700 -0.106 0.000 2.442 108 N HA 0.210 nan 4.740 nan 0.000 0.274 108 N C 0.194 175.636 175.510 -0.114 0.000 1.002 108 N CA -1.237 51.761 53.050 -0.087 0.000 0.910 108 N CB 1.408 39.842 38.487 -0.089 0.000 1.244 108 N HN -0.670 7.629 8.380 -0.135 0.000 0.492 109 I N 5.994 126.512 120.570 -0.087 0.000 2.493 109 I HA -0.348 nan 4.170 nan 0.000 0.254 109 I C 0.353 176.254 176.117 -0.360 0.000 1.160 109 I CA 2.127 63.341 61.300 -0.142 0.000 1.445 109 I CB 0.481 38.472 38.000 -0.016 0.000 1.086 109 I HN -0.032 8.419 8.210 -0.032 -0.260 0.433 110 E N 0.501 120.465 120.200 -0.393 0.000 2.085 110 E HA -0.509 nan 4.350 nan 0.000 0.194 110 E C 1.624 177.919 176.600 -0.508 0.000 0.994 110 E CA 3.795 59.750 56.400 -0.742 0.000 0.801 110 E CB -0.531 29.016 29.700 -0.256 0.000 0.743 110 E HN 0.500 9.059 8.360 -0.174 -0.304 0.453 111 N N -0.567 117.951 118.700 -0.302 0.000 2.166 111 N HA -0.258 nan 4.740 nan 0.000 0.186 111 N C 2.174 177.534 175.510 -0.250 0.000 1.019 111 N CA 3.198 56.111 53.050 -0.229 0.000 0.856 111 N CB -0.064 38.321 38.487 -0.171 0.000 0.993 111 N HN -0.687 7.533 8.380 -0.247 0.013 0.426 112 L N -0.515 120.531 121.223 -0.295 0.000 2.017 112 L HA -0.217 nan 4.340 nan 0.000 0.208 112 L C 1.493 178.097 176.870 -0.442 0.000 1.073 112 L CA 2.981 57.637 54.840 -0.307 0.000 0.745 112 L CB -0.376 41.505 42.059 -0.297 0.000 0.894 112 L HN -0.786 7.171 8.230 -0.293 0.097 0.432 113 V N -0.867 118.650 119.914 -0.662 0.000 2.407 113 V HA -0.551 nan 4.120 nan 0.000 0.248 113 V C 1.583 177.450 176.094 -0.380 0.000 1.055 113 V CA 4.082 65.921 62.300 -0.768 0.000 1.049 113 V CB -0.716 30.612 31.823 -0.825 0.000 0.662 113 V HN -0.314 7.474 8.190 -0.669 0.000 0.455 114 K N -0.590 119.627 120.400 -0.305 0.000 2.032 114 K HA -0.435 nan 4.320 nan 0.000 0.209 114 K C 1.902 178.450 176.600 -0.086 0.000 1.048 114 K CA 4.041 60.235 56.287 -0.156 0.000 0.927 114 K CB -0.440 31.982 32.500 -0.130 0.000 0.712 114 K HN -0.029 7.990 8.250 -0.384 0.000 0.441 115 R N -0.891 119.564 120.500 -0.075 0.000 2.081 115 R HA -0.269 nan 4.340 nan 0.000 0.235 115 R C 2.267 178.641 176.300 0.122 0.000 1.131 115 R CA 3.333 59.457 56.100 0.041 0.000 0.960 115 R CB 0.052 30.388 30.300 0.060 0.000 0.856 115 R HN -0.356 7.836 8.270 -0.131 0.000 0.436 116 V N -1.231 118.739 119.914 0.094 0.000 2.667 116 V HA -0.237 nan 4.120 nan 0.000 0.252 116 V C 1.122 177.165 176.094 -0.085 0.000 1.065 116 V CA 2.637 64.974 62.300 0.061 0.000 1.083 116 V CB -0.656 31.254 31.823 0.145 0.000 0.692 116 V HN -0.562 7.621 8.190 -0.012 0.000 0.468 117 A N 0.147 122.940 122.820 -0.045 0.000 1.855 117 A HA -0.348 nan 4.320 nan 0.000 0.215 117 A C 1.614 179.184 177.584 -0.022 0.000 1.191 117 A CA 3.672 55.695 52.037 -0.024 0.000 0.613 117 A CB -0.828 18.169 19.000 -0.004 0.000 0.829 117 A HN 0.195 8.220 8.150 -0.056 0.091 0.442 118 D N -1.250 119.145 120.400 -0.009 0.000 2.133 118 D HA -0.382 nan 4.640 nan 0.000 0.195 118 D C 2.593 178.903 176.300 0.017 0.000 0.997 118 D CA 3.463 57.475 54.000 0.021 0.000 0.840 118 D CB -0.734 40.086 40.800 0.034 0.000 0.947 118 D HN -0.013 8.350 8.370 -0.011 0.000 0.452 119 Q N -0.758 118.993 119.800 -0.081 0.000 2.045 119 Q HA -0.332 nan 4.340 nan 0.000 0.206 119 Q C 2.524 178.504 176.000 -0.032 0.000 0.991 119 Q CA 2.869 58.570 55.803 -0.171 0.000 0.851 119 Q CB -0.179 28.165 28.738 -0.657 0.000 0.911 119 Q HN -0.585 7.623 8.270 -0.100 0.002 0.418 120 M N -1.300 118.218 119.600 -0.137 0.000 2.086 120 M HA -0.371 nan 4.480 nan 0.000 0.261 120 M C 2.627 179.025 176.300 0.163 0.000 1.067 120 M CA 3.683 58.966 55.300 -0.027 0.000 1.116 120 M CB -0.128 32.421 32.600 -0.085 0.000 1.348 120 M HN -0.502 7.597 8.290 -0.205 0.067 0.407 121 Q N -0.825 119.044 119.800 0.114 0.000 2.135 121 Q HA -0.331 nan 4.340 nan 0.000 0.204 121 Q C 2.837 178.951 176.000 0.190 0.000 0.981 121 Q CA 3.164 59.042 55.803 0.125 0.000 0.856 121 Q CB -0.442 28.346 28.738 0.083 0.000 0.902 121 Q HN 0.190 8.327 8.270 0.059 0.168 0.425 122 Q N -0.573 119.385 119.800 0.264 0.000 2.096 122 Q HA -0.332 nan 4.340 nan 0.000 0.204 122 Q C 2.179 178.376 176.000 0.328 0.000 0.982 122 Q CA 3.199 59.206 55.803 0.339 0.000 0.850 122 Q CB -0.109 28.785 28.738 0.260 0.000 0.901 122 Q HN -0.017 8.381 8.270 0.236 0.013 0.422 123 Y N -3.361 117.031 120.300 0.153 0.000 2.639 123 Y HA -0.135 nan 4.550 nan 0.000 0.297 123 Y C 1.290 177.219 175.900 0.049 0.000 1.151 123 Y CA 1.664 59.825 58.100 0.102 0.000 1.335 123 Y CB -0.946 37.557 38.460 0.071 0.000 0.994 123 Y HN -0.524 8.228 8.280 0.796 0.006 0.548 124 T N -1.289 113.368 114.554 0.173 0.000 2.985 124 T HA -0.116 nan 4.350 nan 0.000 0.266 124 T C 0.417 175.081 174.700 -0.059 0.000 1.076 124 T CA 2.687 64.812 62.100 0.042 0.000 1.135 124 T CB -0.113 68.772 68.868 0.028 0.000 0.890 124 T HN -0.176 7.983 8.240 0.217 0.210 0.480 125 Q N -3.947 115.808 119.800 -0.075 0.000 2.171 125 Q HA 0.069 nan 4.340 nan 0.000 0.250 125 Q C 1.738 177.583 176.000 -0.258 0.000 0.791 125 Q CA 0.169 55.847 55.803 -0.210 0.000 0.950 125 Q CB 1.794 30.361 28.738 -0.285 0.000 1.151 125 Q HN -0.496 7.641 8.270 0.007 0.136 0.480 126 Y N 3.479 123.721 120.300 -0.096 0.000 2.922 126 Y HA -0.317 nan 4.550 nan 0.000 0.379 126 Y C 0.509 176.337 175.900 -0.119 0.000 1.057 126 Y CA 0.441 58.469 58.100 -0.120 0.000 1.687 126 Y CB -2.359 35.997 38.460 -0.173 0.000 1.707 126 Y HN -0.093 8.227 8.280 0.067 0.000 0.462 127 G N 1.382 110.172 108.800 -0.016 0.000 2.651 127 G HA2 -0.439 nan 3.960 nan 0.000 0.315 127 G HA3 -0.439 nan 3.960 nan 0.000 0.315 127 G C 0.350 175.240 174.900 -0.016 0.000 1.258 127 G CA -0.443 44.647 45.100 -0.018 0.000 1.002 127 G HN -0.135 8.010 8.290 -0.078 0.098 0.551 128 G N 0.626 109.418 108.800 -0.014 0.000 2.641 128 G HA2 -0.108 nan 3.960 nan 0.000 0.278 128 G HA3 -0.108 nan 3.960 nan 0.000 0.278 128 G C -1.349 173.534 174.900 -0.028 0.000 0.655 128 G CA 0.574 45.664 45.100 -0.018 0.000 2.105 128 G HN -0.006 8.280 8.290 -0.007 0.000 0.558 129 V N 1.716 121.619 119.914 -0.019 0.000 2.903 129 V HA 0.076 nan 4.120 nan 0.000 0.289 129 V C -2.272 173.854 176.094 0.054 0.000 1.355 129 V CA -0.437 61.864 62.300 0.001 0.000 0.953 129 V CB 3.427 35.200 31.823 -0.084 0.000 1.102 129 V HN -0.254 7.884 8.190 -0.010 0.046 0.435 130 R N 6.194 126.722 120.500 0.046 0.000 2.438 130 R HA 0.415 nan 4.340 nan 0.000 0.287 130 R C -1.937 174.370 176.300 0.012 0.000 1.077 130 R CA -1.410 54.703 56.100 0.022 0.000 1.034 130 R CB 0.667 30.959 30.300 -0.014 0.000 0.993 130 R HN 0.159 8.446 8.270 0.029 0.000 0.459 131 P HA -0.060 nan 4.420 nan 0.000 0.270 131 P C -1.935 175.317 177.300 -0.081 0.000 1.223 131 P CA -0.161 62.956 63.100 0.029 0.000 0.785 131 P CB 0.607 32.342 31.700 0.059 0.000 0.923 132 Y N -0.309 119.929 120.300 -0.103 0.000 2.587 132 Y HA -0.154 nan 4.550 nan 0.000 0.344 132 Y C 0.986 176.853 175.900 -0.054 0.000 1.061 132 Y CA 1.067 59.091 58.100 -0.127 0.000 1.370 132 Y CB -0.230 38.109 38.460 -0.201 0.000 1.163 132 Y HN 0.237 8.604 8.280 0.145 0.000 0.527 133 G N 5.115 113.962 108.800 0.078 0.000 3.101 133 G HA2 -0.030 nan 3.960 nan 0.000 0.272 133 G HA3 -0.030 nan 3.960 nan 0.000 0.272 133 G C -2.700 172.237 174.900 0.061 0.000 0.801 133 G CA 0.042 45.180 45.100 0.064 0.000 1.978 133 G HN 0.545 9.143 8.290 0.038 -0.285 0.591 134 V N 1.084 121.035 119.914 0.063 0.000 3.225 134 V HA 0.698 nan 4.120 nan 0.000 0.293 134 V C -2.744 173.361 176.094 0.019 0.000 1.405 134 V CA -1.230 61.089 62.300 0.032 0.000 1.038 134 V CB 3.463 35.301 31.823 0.025 0.000 1.123 134 V HN -0.469 7.726 8.190 0.077 0.041 0.447 135 S N 1.557 117.256 115.700 -0.002 0.000 2.634 135 S HA 1.058 nan 4.470 nan 0.000 0.296 135 S C -2.104 172.467 174.600 -0.048 0.000 1.104 135 S CA -1.973 56.224 58.200 -0.005 0.000 0.920 135 S CB 3.743 66.945 63.200 0.004 0.000 1.111 135 S HN 0.440 8.744 8.310 -0.010 0.000 0.493 136 L N -4.072 117.113 121.223 -0.064 0.000 2.710 136 L HA 0.926 nan 4.340 nan 0.000 0.260 136 L C -2.293 174.471 176.870 -0.177 0.000 0.993 136 L CA -0.130 54.604 54.840 -0.175 0.000 0.877 136 L CB 3.200 45.077 42.059 -0.304 0.000 1.461 136 L HN 0.709 8.933 8.230 -0.011 0.000 0.413 137 I N -6.077 114.337 120.570 -0.260 0.000 2.545 137 I HA 0.799 nan 4.170 nan 0.000 0.292 137 I C -1.961 174.016 176.117 -0.233 0.000 1.040 137 I CA -1.906 59.324 61.300 -0.117 0.000 1.068 137 I CB 3.445 41.420 38.000 -0.041 0.000 1.251 137 I HN 0.544 8.574 8.210 -0.299 0.000 0.424 138 F N 5.832 125.860 119.950 0.130 0.000 2.421 138 F HA 0.834 nan 4.527 nan 0.000 0.337 138 F C -1.455 174.462 175.800 0.195 0.000 1.105 138 F CA -1.833 56.250 58.000 0.139 0.000 1.049 138 F CB 2.657 41.732 39.000 0.125 0.000 1.139 138 F HN 0.535 9.002 8.300 0.453 0.105 0.479 139 A N 1.458 124.485 122.820 0.344 0.000 2.549 139 A HA 0.916 nan 4.320 nan 0.000 0.297 139 A C -1.544 176.262 177.584 0.371 0.000 1.061 139 A CA -0.903 51.316 52.037 0.303 0.000 0.690 139 A CB 3.352 22.483 19.000 0.218 0.000 1.287 139 A HN 0.883 9.219 8.150 0.310 0.000 0.402 140 G N 0.174 109.128 108.800 0.256 0.000 2.317 140 G HA2 0.279 nan 3.960 nan 0.000 0.293 140 G HA3 0.279 nan 3.960 nan 0.000 0.293 140 G C -3.356 171.598 174.900 0.089 0.000 1.287 140 G CA 0.894 46.117 45.100 0.205 0.000 0.850 140 G HN 0.235 8.639 8.290 0.191 0.000 0.515 141 I N 0.257 120.870 120.570 0.072 0.000 2.436 141 I HA 0.790 nan 4.170 nan 0.000 0.289 141 I C -2.409 173.753 176.117 0.075 0.000 1.010 141 I CA -3.188 58.141 61.300 0.048 0.000 1.098 141 I CB 2.133 40.131 38.000 -0.004 0.000 1.266 141 I HN -0.446 7.832 8.210 0.114 0.000 0.434 142 D N 7.899 128.328 120.400 0.049 0.000 2.627 142 D HA 0.366 nan 4.640 nan 0.000 0.259 142 D C 0.081 176.376 176.300 -0.008 0.000 1.164 142 D CA -1.097 52.912 54.000 0.014 0.000 1.087 142 D CB 1.151 41.962 40.800 0.019 0.000 1.217 142 D HN 0.249 8.649 8.370 0.050 0.000 0.630 143 Q N -1.021 118.762 119.800 -0.028 0.000 2.181 143 Q HA -0.243 nan 4.340 nan 0.000 0.205 143 Q C 1.525 177.516 176.000 -0.015 0.000 0.980 143 Q CA 2.507 58.292 55.803 -0.031 0.000 0.862 143 Q CB -0.046 28.666 28.738 -0.043 0.000 0.905 143 Q HN -0.047 8.200 8.270 -0.037 0.000 0.429 144 I N -4.162 116.406 120.570 -0.003 0.000 2.480 144 I HA -0.117 nan 4.170 nan 0.000 0.251 144 I C 0.532 176.651 176.117 0.004 0.000 1.124 144 I CA 0.889 62.191 61.300 0.003 0.000 1.444 144 I CB 0.948 38.959 38.000 0.017 0.000 1.098 144 I HN -0.117 8.382 8.210 0.001 -0.289 0.428 145 G N -3.372 105.433 108.800 0.008 0.000 2.339 145 G HA2 -0.079 nan 3.960 nan 0.000 0.275 145 G HA3 -0.079 nan 3.960 nan 0.000 0.275 145 G C -3.443 171.455 174.900 -0.003 0.000 1.323 145 G CA -0.219 44.880 45.100 -0.003 0.000 0.927 145 G HN -0.437 8.047 8.290 0.014 -0.185 0.486 146 P HA 0.291 nan 4.420 nan 0.000 0.271 146 P C -1.804 175.482 177.300 -0.023 0.000 1.216 146 P CA 0.130 63.195 63.100 -0.058 0.000 0.771 146 P CB 0.194 31.811 31.700 -0.139 0.000 0.864 147 R N 1.137 121.655 120.500 0.030 0.000 2.673 147 R HA 0.631 nan 4.340 nan 0.000 0.281 147 R C -2.150 174.205 176.300 0.091 0.000 0.991 147 R CA -1.339 54.800 56.100 0.065 0.000 0.896 147 R CB 4.104 34.568 30.300 0.273 0.000 1.201 147 R HN 0.939 9.236 8.270 0.046 0.000 0.457 148 L N 2.798 123.979 121.223 -0.070 0.000 2.415 148 L HA 0.625 nan 4.340 nan 0.000 0.268 148 L C -2.459 174.351 176.870 -0.100 0.000 0.984 148 L CA -0.518 54.331 54.840 0.015 0.000 0.853 148 L CB 2.602 44.655 42.059 -0.010 0.000 1.215 148 L HN 0.229 8.291 8.230 -0.280 0.000 0.419 149 F N 6.193 126.268 119.950 0.209 0.000 2.561 149 F HA 0.881 nan 4.527 nan 0.000 0.321 149 F C -1.717 174.256 175.800 0.288 0.000 1.065 149 F CA -1.644 56.504 58.000 0.247 0.000 0.934 149 F CB 4.091 43.209 39.000 0.197 0.000 1.215 149 F HN 0.976 9.576 8.300 0.499 0.000 0.471 150 D N -0.125 120.571 120.400 0.494 0.000 2.493 150 D HA 0.697 nan 4.640 nan 0.000 0.239 150 D C -2.221 174.271 176.300 0.320 0.000 1.049 150 D CA -2.276 51.925 54.000 0.335 0.000 1.008 150 D CB 3.773 44.700 40.800 0.212 0.000 1.398 150 D HN 0.305 8.984 8.370 0.516 0.000 0.513 151 C N -0.335 119.097 119.300 0.220 0.000 2.871 151 C HA 0.539 nan 4.460 nan 0.000 0.378 151 C C -2.029 173.026 174.990 0.109 0.000 1.052 151 C CA -1.132 57.996 59.018 0.183 0.000 1.250 151 C CB 2.484 30.367 27.740 0.239 0.000 1.689 151 C HN 0.399 8.723 8.230 0.155 0.000 0.506 152 D N 6.909 127.364 120.400 0.092 0.000 2.478 152 D HA 0.524 nan 4.640 nan 0.000 0.263 152 D C -1.101 175.233 176.300 0.057 0.000 1.153 152 D CA -2.528 51.511 54.000 0.066 0.000 1.038 152 D CB -0.552 40.288 40.800 0.067 0.000 1.120 152 D HN -0.218 8.214 8.370 0.103 0.000 0.564 153 P HA -0.129 nan 4.420 nan 0.000 0.221 153 P C -0.530 176.807 177.300 0.062 0.000 1.145 153 P CA 2.189 65.326 63.100 0.062 0.000 0.795 153 P CB -0.231 31.508 31.700 0.064 0.000 0.775 154 A N -5.565 117.286 122.820 0.052 0.000 2.066 154 A HA -0.059 nan 4.320 nan 0.000 0.218 154 A C 0.808 178.423 177.584 0.051 0.000 1.157 154 A CA 0.506 52.570 52.037 0.045 0.000 0.670 154 A CB -0.478 18.544 19.000 0.037 0.000 0.804 154 A HN -0.169 8.189 8.150 0.052 -0.177 0.453 155 G N -2.750 106.081 108.800 0.052 0.000 2.144 155 G HA2 -0.237 nan 3.960 nan 0.000 0.218 155 G HA3 -0.237 nan 3.960 nan 0.000 0.218 155 G C -0.152 174.780 174.900 0.054 0.000 0.988 155 G CA -0.173 44.955 45.100 0.047 0.000 0.659 155 G HN -0.246 8.014 8.290 0.054 0.063 0.522 156 T N 2.191 116.782 114.554 0.062 0.000 2.907 156 T HA 0.093 nan 4.350 nan 0.000 0.298 156 T C -1.359 173.398 174.700 0.095 0.000 1.017 156 T CA 1.356 63.497 62.100 0.068 0.000 1.118 156 T CB 1.058 69.965 68.868 0.066 0.000 0.948 156 T HN 0.091 8.633 8.240 0.061 -0.266 0.531 157 I N 2.911 123.540 120.570 0.099 0.000 2.619 157 I HA 0.503 nan 4.170 nan 0.000 0.292 157 I C -2.445 173.754 176.117 0.137 0.000 1.100 157 I CA -1.787 59.604 61.300 0.151 0.000 1.043 157 I CB 3.098 41.183 38.000 0.140 0.000 1.239 157 I HN 0.074 8.330 8.210 0.076 0.000 0.420 158 N N 7.243 126.037 118.700 0.158 0.000 2.494 158 N HA 0.264 nan 4.740 nan 0.000 0.270 158 N C -2.806 172.609 175.510 -0.159 0.000 1.285 158 N CA -0.582 52.433 53.050 -0.058 0.000 0.812 158 N CB 3.935 42.246 38.487 -0.293 0.000 1.557 158 N HN 0.026 8.664 8.380 0.258 -0.103 0.487 159 E N 0.524 120.473 120.200 -0.418 0.000 2.179 159 E HA 0.591 nan 4.350 nan 0.000 0.275 159 E C -1.393 174.861 176.600 -0.576 0.000 0.945 159 E CA -1.217 54.814 56.400 -0.614 0.000 0.792 159 E CB 1.749 30.995 29.700 -0.756 0.000 1.125 159 E HN 0.041 8.183 8.360 -0.363 0.000 0.397 160 Y N 5.587 125.722 120.300 -0.275 0.000 2.659 160 Y HA 0.210 nan 4.550 nan 0.000 0.333 160 Y C -1.261 174.517 175.900 -0.203 0.000 1.064 160 Y CA -1.247 56.736 58.100 -0.196 0.000 1.141 160 Y CB 2.191 40.554 38.460 -0.160 0.000 1.316 160 Y HN 0.343 8.557 8.280 -0.110 0.000 0.509 161 K N -1.505 118.890 120.400 -0.009 0.000 2.308 161 K HA 0.004 nan 4.320 nan 0.000 0.197 161 K C -1.413 175.025 176.600 -0.270 0.000 1.049 161 K CA 0.082 56.298 56.287 -0.119 0.000 0.991 161 K CB 1.293 33.714 32.500 -0.131 0.000 0.836 161 K HN 0.255 8.532 8.250 0.044 0.000 0.500 162 A N -5.605 117.045 122.820 -0.283 0.000 2.605 162 A HA 0.537 nan 4.320 nan 0.000 0.294 162 A C -1.836 175.574 177.584 -0.289 0.000 1.062 162 A CA -0.313 51.512 52.037 -0.353 0.000 0.682 162 A CB 2.331 20.901 19.000 -0.718 0.000 1.278 162 A HN -0.744 7.334 8.150 -0.119 0.000 0.410 163 T N -0.593 113.774 114.554 -0.312 0.000 2.676 163 T HA 0.210 nan 4.350 nan 0.000 0.308 163 T C -2.623 171.903 174.700 -0.291 0.000 1.740 163 T CA 0.296 62.136 62.100 -0.434 0.000 0.982 163 T CB 1.976 70.211 68.868 -1.055 0.000 1.724 163 T HN 0.688 8.785 8.240 -0.239 0.000 0.497 164 A N 0.517 123.177 122.820 -0.266 0.000 2.567 164 A HA 1.034 nan 4.320 nan 0.000 0.289 164 A C -2.936 174.557 177.584 -0.153 0.000 1.177 164 A CA -0.949 50.984 52.037 -0.172 0.000 0.694 164 A CB 3.050 21.976 19.000 -0.123 0.000 1.292 164 A HN 0.112 8.072 8.150 -0.317 0.000 0.425 165 I N -2.548 117.959 120.570 -0.106 0.000 3.099 165 I HA 0.266 nan 4.170 nan 0.000 0.308 165 I C -1.770 174.313 176.117 -0.056 0.000 1.405 165 I CA -1.326 59.927 61.300 -0.078 0.000 0.953 165 I CB 4.029 41.981 38.000 -0.080 0.000 1.324 165 I HN 0.780 8.931 8.210 -0.098 0.000 0.495 166 G N 1.997 110.774 108.800 -0.038 0.000 2.482 166 G HA2 -0.370 nan 3.960 nan 0.000 0.214 166 G HA3 -0.370 nan 3.960 nan 0.000 0.214 166 G C 0.106 174.995 174.900 -0.018 0.000 1.271 166 G CA 0.288 45.371 45.100 -0.028 0.000 0.944 166 G HN -0.311 7.960 8.290 -0.031 0.000 0.568 167 S N 3.644 119.334 115.700 -0.016 0.000 2.344 167 S HA -0.154 nan 4.470 nan 0.000 0.217 167 S C 2.201 176.797 174.600 -0.006 0.000 1.033 167 S CA 2.684 60.880 58.200 -0.008 0.000 1.017 167 S CB -0.080 63.116 63.200 -0.008 0.000 0.941 167 S HN -0.002 8.191 8.310 -0.019 0.105 0.430 168 G N -0.044 108.749 108.800 -0.011 0.000 3.374 168 G HA2 0.092 nan 3.960 nan 0.000 0.252 168 G HA3 0.092 nan 3.960 nan 0.000 0.252 168 G C -0.619 174.275 174.900 -0.009 0.000 1.326 168 G CA -0.738 44.359 45.100 -0.006 0.000 1.133 168 G HN 0.401 8.681 8.290 -0.016 0.000 0.528 169 K N 1.753 122.145 120.400 -0.014 0.000 1.969 169 K HA -0.374 nan 4.320 nan 0.000 0.216 169 K C 0.886 177.482 176.600 -0.007 0.000 1.048 169 K CA 3.897 60.171 56.287 -0.023 0.000 0.948 169 K CB -0.186 32.298 32.500 -0.027 0.000 0.726 169 K HN -0.733 7.416 8.250 -0.012 0.094 0.442 170 D N -1.116 119.287 120.400 0.006 0.000 2.191 170 D HA -0.371 nan 4.640 nan 0.000 0.195 170 D C 1.735 178.053 176.300 0.031 0.000 1.003 170 D CA 3.517 57.528 54.000 0.019 0.000 0.867 170 D CB -0.885 39.928 40.800 0.022 0.000 0.926 170 D HN 0.368 8.741 8.370 0.006 0.000 0.450 171 A N -0.616 122.224 122.820 0.033 0.000 1.825 171 A HA -0.125 nan 4.320 nan 0.000 0.214 171 A C 2.070 179.704 177.584 0.084 0.000 1.206 171 A CA 2.832 54.902 52.037 0.055 0.000 0.609 171 A CB -0.821 18.208 19.000 0.048 0.000 0.851 171 A HN -0.239 7.912 8.150 0.023 0.013 0.445 172 V N -0.448 119.498 119.914 0.053 0.000 2.392 172 V HA -0.385 nan 4.120 nan 0.000 0.249 172 V C 1.529 177.660 176.094 0.061 0.000 1.059 172 V CA 3.579 65.904 62.300 0.043 0.000 1.051 172 V CB -0.510 31.292 31.823 -0.036 0.000 0.658 172 V HN -0.347 7.859 8.190 0.026 0.000 0.455 173 V N -0.997 118.934 119.914 0.029 0.000 2.343 173 V HA -0.473 nan 4.120 nan 0.000 0.247 173 V C 1.300 177.439 176.094 0.075 0.000 1.051 173 V CA 4.776 67.088 62.300 0.020 0.000 1.036 173 V CB -0.930 30.887 31.823 -0.010 0.000 0.654 173 V HN 0.803 8.991 8.190 0.014 0.010 0.451 174 S N 0.962 116.717 115.700 0.091 0.000 2.356 174 S HA -0.310 nan 4.470 nan 0.000 0.223 174 S C 1.783 176.474 174.600 0.152 0.000 1.032 174 S CA 3.874 62.131 58.200 0.095 0.000 1.005 174 S CB -0.469 62.773 63.200 0.069 0.000 0.867 174 S HN -0.522 7.746 8.310 0.079 0.089 0.449 175 F N 2.859 122.821 119.950 0.020 0.000 2.065 175 F HA -0.364 nan 4.527 nan 0.000 0.298 175 F C 1.177 177.009 175.800 0.052 0.000 1.112 175 F CA 2.989 61.008 58.000 0.031 0.000 1.212 175 F CB -0.013 39.002 39.000 0.025 0.000 0.975 175 F HN -0.461 8.007 8.300 0.280 0.000 0.476 176 L N -1.927 119.556 121.223 0.434 0.000 2.017 176 L HA -0.420 nan 4.340 nan 0.000 0.208 176 L C 2.352 179.381 176.870 0.264 0.000 1.073 176 L CA 2.581 57.620 54.840 0.331 0.000 0.745 176 L CB -1.616 40.526 42.059 0.137 0.000 0.894 176 L HN -0.069 8.352 8.230 0.318 0.000 0.432 177 E N -0.657 119.641 120.200 0.164 0.000 2.253 177 E HA -0.356 nan 4.350 nan 0.000 0.202 177 E C 1.867 178.540 176.600 0.121 0.000 1.014 177 E CA 2.854 59.324 56.400 0.118 0.000 0.823 177 E CB -0.186 29.562 29.700 0.081 0.000 0.736 177 E HN -0.047 8.291 8.360 0.145 0.109 0.478 178 R N -1.988 118.584 120.500 0.120 0.000 2.072 178 R HA 0.013 nan 4.340 nan 0.000 0.214 178 R C 2.026 178.376 176.300 0.084 0.000 1.168 178 R CA 1.625 57.762 56.100 0.062 0.000 1.020 178 R CB 1.243 31.527 30.300 -0.026 0.000 0.914 178 R HN -0.390 7.816 8.270 0.148 0.152 0.449 179 E N -1.675 118.607 120.200 0.137 0.000 2.419 179 E HA -0.003 nan 4.350 nan 0.000 0.190 179 E C -1.121 175.620 176.600 0.236 0.000 1.040 179 E CA -0.517 55.984 56.400 0.168 0.000 0.900 179 E CB 0.587 30.387 29.700 0.167 0.000 1.054 179 E HN 0.014 8.376 8.360 0.180 0.105 0.462 180 Y N 2.467 122.852 120.300 0.142 0.000 2.436 180 Y HA -0.196 nan 4.550 nan 0.000 0.336 180 Y C -1.396 174.553 175.900 0.082 0.000 1.049 180 Y CA 0.745 58.911 58.100 0.110 0.000 1.294 180 Y CB 0.313 38.827 38.460 0.091 0.000 1.179 180 Y HN -0.298 8.119 8.280 0.332 0.063 0.520 181 K N 9.369 129.349 120.400 -0.699 0.000 2.253 181 K HA 0.126 nan 4.320 nan 0.000 0.277 181 K C 0.474 176.601 176.600 -0.788 0.000 1.053 181 K CA -1.875 54.099 56.287 -0.522 0.000 0.892 181 K CB 0.982 33.331 32.500 -0.253 0.000 1.102 181 K HN 0.282 8.152 8.250 -0.634 0.000 0.469 182 E N 7.161 127.100 120.200 -0.436 0.000 2.081 182 E HA -0.460 nan 4.350 nan 0.000 0.235 182 E C 0.684 177.245 176.600 -0.066 0.000 1.043 182 E CA 3.021 59.330 56.400 -0.151 0.000 0.924 182 E CB 0.182 29.881 29.700 -0.001 0.000 0.821 182 E HN 0.630 8.834 8.360 -0.261 0.000 0.517 183 N N -0.874 117.811 118.700 -0.026 0.000 2.758 183 N HA -0.052 nan 4.740 nan 0.000 0.293 183 N C -1.030 174.502 175.510 0.037 0.000 1.273 183 N CA -0.448 52.625 53.050 0.039 0.000 1.022 183 N CB 0.003 38.516 38.487 0.042 0.000 1.334 183 N HN 0.021 8.379 8.380 -0.037 0.000 0.519 184 L N 3.367 124.592 121.223 0.003 0.000 2.534 184 L HA 0.138 nan 4.340 nan 0.000 0.271 184 L C -1.843 175.042 176.870 0.024 0.000 1.178 184 L CA -1.832 53.002 54.840 -0.011 0.000 0.907 184 L CB 0.300 42.319 42.059 -0.067 0.000 1.164 184 L HN -0.599 7.521 8.230 -0.052 0.079 0.482 185 P HA 0.001 nan 4.420 nan 0.000 0.269 185 P C 0.444 177.583 177.300 -0.269 0.000 1.215 185 P CA -0.210 62.848 63.100 -0.069 0.000 0.780 185 P CB 0.747 32.427 31.700 -0.035 0.000 0.898 186 E N 5.244 125.124 120.200 -0.533 0.000 2.072 186 E HA -0.508 nan 4.350 nan 0.000 0.218 186 E C 1.967 178.357 176.600 -0.349 0.000 1.051 186 E CA 4.840 60.757 56.400 -0.806 0.000 0.880 186 E CB -0.003 29.334 29.700 -0.605 0.000 0.783 186 E HN 0.355 8.475 8.360 -0.400 0.000 0.473 187 K N -2.239 118.096 120.400 -0.107 0.000 2.034 187 K HA -0.368 nan 4.320 nan 0.000 0.214 187 K C 2.554 179.205 176.600 0.085 0.000 1.051 187 K CA 3.478 59.828 56.287 0.105 0.000 0.931 187 K CB -0.491 32.084 32.500 0.126 0.000 0.715 187 K HN 0.119 8.309 8.250 -0.101 0.000 0.446 188 E N -1.380 118.818 120.200 -0.002 0.000 2.106 188 E HA -0.298 nan 4.350 nan 0.000 0.192 188 E C 2.131 178.711 176.600 -0.033 0.000 0.984 188 E CA 2.644 59.045 56.400 0.002 0.000 0.806 188 E CB -0.171 29.520 29.700 -0.015 0.000 0.750 188 E HN -0.557 7.779 8.360 -0.040 0.000 0.458 189 A N 0.157 122.912 122.820 -0.108 0.000 1.865 189 A HA -0.216 nan 4.320 nan 0.000 0.217 189 A C 2.104 179.629 177.584 -0.098 0.000 1.191 189 A CA 3.311 55.292 52.037 -0.094 0.000 0.623 189 A CB -0.719 18.179 19.000 -0.170 0.000 0.826 189 A HN 0.291 8.166 8.150 -0.163 0.177 0.444 190 V N -2.747 117.054 119.914 -0.189 0.000 2.490 190 V HA -0.461 nan 4.120 nan 0.000 0.250 190 V C 1.456 177.457 176.094 -0.155 0.000 1.061 190 V CA 3.927 66.062 62.300 -0.274 0.000 1.064 190 V CB -0.698 30.767 31.823 -0.596 0.000 0.670 190 V HN 0.493 8.542 8.190 -0.234 0.000 0.461 191 T N 4.034 118.583 114.554 -0.008 0.000 2.614 191 T HA -0.310 nan 4.350 nan 0.000 0.263 191 T C 1.528 176.226 174.700 -0.002 0.000 1.055 191 T CA 5.060 67.205 62.100 0.075 0.000 1.162 191 T CB -0.631 68.305 68.868 0.115 0.000 0.863 191 T HN -0.566 7.573 8.240 0.008 0.106 0.414 192 L N 0.935 122.153 121.223 -0.009 0.000 2.051 192 L HA -0.420 nan 4.340 nan 0.000 0.214 192 L C 1.575 178.353 176.870 -0.153 0.000 1.076 192 L CA 3.121 57.942 54.840 -0.032 0.000 0.758 192 L CB -0.693 41.377 42.059 0.018 0.000 0.890 192 L HN 0.142 8.374 8.230 0.003 0.000 0.433 193 G N -1.548 107.183 108.800 -0.115 0.000 2.511 193 G HA2 -0.441 nan 3.960 nan 0.000 0.216 193 G HA3 -0.441 nan 3.960 nan 0.000 0.216 193 G C 0.755 175.536 174.900 -0.199 0.000 1.218 193 G CA 2.090 47.098 45.100 -0.154 0.000 0.788 193 G HN 0.054 8.302 8.290 -0.074 -0.002 0.560 194 I N 2.121 122.601 120.570 -0.149 0.000 2.335 194 I HA -0.492 nan 4.170 nan 0.000 0.251 194 I C 1.250 177.294 176.117 -0.121 0.000 1.129 194 I CA 2.995 64.225 61.300 -0.115 0.000 1.402 194 I CB -0.075 37.892 38.000 -0.055 0.000 1.069 194 I HN 0.134 8.264 8.210 -0.134 0.000 0.424 195 K N 0.010 120.324 120.400 -0.142 0.000 2.025 195 K HA -0.388 nan 4.320 nan 0.000 0.207 195 K C 1.779 178.167 176.600 -0.352 0.000 1.049 195 K CA 3.746 59.954 56.287 -0.133 0.000 0.933 195 K CB -0.096 32.377 32.500 -0.045 0.000 0.714 195 K HN 0.216 8.374 8.250 -0.127 0.016 0.438 196 A N -0.618 121.744 122.820 -0.764 0.000 1.865 196 A HA -0.248 nan 4.320 nan 0.000 0.217 196 A C 2.087 179.441 177.584 -0.385 0.000 1.191 196 A CA 3.062 54.450 52.037 -1.083 0.000 0.623 196 A CB -0.827 17.608 19.000 -0.941 0.000 0.826 196 A HN 0.079 7.765 8.150 -0.665 0.064 0.444 197 L N -1.624 119.447 121.223 -0.253 0.000 2.012 197 L HA -0.390 nan 4.340 nan 0.000 0.210 197 L C 1.431 178.254 176.870 -0.079 0.000 1.073 197 L CA 2.974 57.734 54.840 -0.133 0.000 0.748 197 L CB -0.420 41.571 42.059 -0.114 0.000 0.891 197 L HN 0.311 8.264 8.230 -0.280 0.109 0.431 198 K N -1.572 118.785 120.400 -0.073 0.000 1.971 198 K HA -0.528 nan 4.320 nan 0.000 0.221 198 K C 2.177 178.788 176.600 0.018 0.000 1.050 198 K CA 3.790 60.067 56.287 -0.018 0.000 0.967 198 K CB -0.146 32.353 32.500 -0.001 0.000 0.733 198 K HN 0.154 8.230 8.250 -0.105 0.111 0.445 199 S N -1.350 114.388 115.700 0.062 0.000 2.407 199 S HA -0.453 nan 4.470 nan 0.000 0.244 199 S C 1.733 176.391 174.600 0.096 0.000 1.077 199 S CA 3.279 61.562 58.200 0.138 0.000 1.159 199 S CB -0.743 62.663 63.200 0.344 0.000 1.045 199 S HN -0.040 8.299 8.310 0.048 0.000 0.438 200 S N 2.125 117.870 115.700 0.075 0.000 2.502 200 S HA -0.170 nan 4.470 nan 0.000 0.219 200 S C 1.943 176.560 174.600 0.027 0.000 1.064 200 S CA 2.171 60.401 58.200 0.049 0.000 1.173 200 S CB 0.296 63.507 63.200 0.018 0.000 1.118 200 S HN -0.516 7.836 8.310 0.061 -0.006 0.406 201 L N -0.689 120.539 121.223 0.008 0.000 2.353 201 L HA -0.092 nan 4.340 nan 0.000 0.220 201 L C 2.154 179.029 176.870 0.009 0.000 1.133 201 L CA 1.482 56.324 54.840 0.004 0.000 0.798 201 L CB -0.148 41.906 42.059 -0.008 0.000 0.922 201 L HN -0.593 7.635 8.230 -0.003 0.000 0.445 202 E N -1.118 119.091 120.200 0.015 0.000 2.651 202 E HA -0.107 nan 4.350 nan 0.000 0.236 202 E C 1.089 177.702 176.600 0.022 0.000 1.422 202 E CA -0.332 56.079 56.400 0.018 0.000 1.534 202 E CB -2.363 27.350 29.700 0.023 0.000 1.381 202 E HN 0.013 8.328 8.360 0.018 0.056 0.435 203 E N 0.467 120.677 120.200 0.018 0.000 2.158 203 E HA -0.105 nan 4.350 nan 0.000 0.191 203 E C 0.842 177.450 176.600 0.013 0.000 0.982 203 E CA 1.292 57.703 56.400 0.017 0.000 0.823 203 E CB 0.079 29.788 29.700 0.015 0.000 0.766 203 E HN 0.064 8.320 8.360 0.016 0.114 0.468 204 G N -0.808 107.999 108.800 0.011 0.000 3.496 204 G HA2 0.048 nan 3.960 nan 0.000 0.273 204 G HA3 0.048 nan 3.960 nan 0.000 0.273 204 G C -0.817 174.088 174.900 0.009 0.000 1.279 204 G CA -0.924 44.181 45.100 0.009 0.000 1.041 204 G HN -0.510 7.772 8.290 0.010 0.014 0.539 205 E N -0.430 119.777 120.200 0.012 0.000 4.088 205 E HA -0.630 nan 4.350 nan 0.000 0.202 205 E C -1.069 175.539 176.600 0.013 0.000 1.260 205 E CA 2.243 58.651 56.400 0.014 0.000 2.208 205 E CB -1.291 28.416 29.700 0.012 0.000 1.870 205 E HN -0.411 7.794 8.360 0.014 0.164 0.304 206 E N 0.997 121.203 120.200 0.010 0.000 2.406 206 E HA -0.179 nan 4.350 nan 0.000 0.258 206 E C 0.136 176.740 176.600 0.007 0.000 1.043 206 E CA 0.054 56.459 56.400 0.009 0.000 0.929 206 E CB 0.310 30.015 29.700 0.008 0.000 0.969 206 E HN -0.235 8.091 8.360 0.009 0.040 0.462 207 L N 6.437 127.665 121.223 0.008 0.000 2.376 207 L HA -0.182 nan 4.340 nan 0.000 0.219 207 L C -0.393 176.479 176.870 0.002 0.000 1.133 207 L CA 1.303 56.146 54.840 0.004 0.000 0.816 207 L CB -0.229 41.833 42.059 0.005 0.000 0.933 207 L HN 0.240 8.476 8.230 0.011 0.000 0.449 208 K N -3.054 117.350 120.400 0.006 0.000 1.968 208 K HA -0.351 nan 4.320 nan 0.000 0.393 208 K C -1.714 174.892 176.600 0.009 0.000 1.775 208 K CA 0.779 57.069 56.287 0.006 0.000 0.654 208 K CB -0.677 31.824 32.500 0.001 0.000 1.066 208 K HN -0.662 7.546 8.250 0.008 0.047 0.701 209 A N 0.535 123.359 122.820 0.006 0.000 2.293 209 A HA 0.466 nan 4.320 nan 0.000 0.312 209 A C -2.712 174.872 177.584 -0.001 0.000 1.309 209 A CA -2.482 49.561 52.037 0.010 0.000 0.839 209 A CB 0.635 19.643 19.000 0.014 0.000 1.155 209 A HN 0.161 8.313 8.150 0.002 0.000 0.501 210 P HA 0.172 nan 4.420 nan 0.000 0.274 210 P C -1.815 175.465 177.300 -0.033 0.000 1.231 210 P CA -0.685 62.397 63.100 -0.030 0.000 0.790 210 P CB 0.756 32.429 31.700 -0.044 0.000 0.951 211 E N 2.308 122.478 120.200 -0.050 0.000 2.133 211 E HA 0.361 nan 4.350 nan 0.000 0.274 211 E C -1.833 174.712 176.600 -0.092 0.000 0.930 211 E CA -1.381 54.990 56.400 -0.048 0.000 0.770 211 E CB 2.786 32.461 29.700 -0.041 0.000 1.104 211 E HN 0.648 8.973 8.360 -0.057 0.000 0.403 212 I N 4.772 125.270 120.570 -0.119 0.000 2.647 212 I HA 0.805 nan 4.170 nan 0.000 0.295 212 I C -2.892 173.103 176.117 -0.203 0.000 1.078 212 I CA -2.291 58.863 61.300 -0.243 0.000 1.048 212 I CB 3.805 41.519 38.000 -0.477 0.000 1.239 212 I HN 0.386 8.557 8.210 -0.066 0.000 0.421 213 A N 6.416 129.153 122.820 -0.138 0.000 2.475 213 A HA 0.955 nan 4.320 nan 0.000 0.301 213 A C -2.855 174.836 177.584 0.178 0.000 1.059 213 A CA -1.183 50.904 52.037 0.082 0.000 0.710 213 A CB 3.571 22.624 19.000 0.089 0.000 1.288 213 A HN 0.976 9.036 8.150 -0.150 0.000 0.408 214 S N 0.141 116.046 115.700 0.342 0.000 2.536 214 S HA 0.961 nan 4.470 nan 0.000 0.271 214 S C -1.883 172.779 174.600 0.104 0.000 1.134 214 S CA -0.955 57.410 58.200 0.275 0.000 0.897 214 S CB 3.207 66.595 63.200 0.314 0.000 1.094 214 S HN 0.959 9.418 8.310 0.423 0.105 0.473 215 I N 1.147 121.578 120.570 -0.231 0.000 2.689 215 I HA 0.492 nan 4.170 nan 0.000 0.299 215 I C -3.017 172.982 176.117 -0.197 0.000 1.059 215 I CA -1.905 59.143 61.300 -0.421 0.000 1.055 215 I CB 3.507 40.803 38.000 -1.173 0.000 1.243 215 I HN 0.364 8.459 8.210 -0.192 0.000 0.425 216 T N 7.159 121.659 114.554 -0.090 0.000 2.893 216 T HA 0.525 nan 4.350 nan 0.000 0.291 216 T C -1.408 173.273 174.700 -0.031 0.000 1.028 216 T CA -2.279 59.806 62.100 -0.025 0.000 0.995 216 T CB 2.334 71.266 68.868 0.105 0.000 1.051 216 T HN 0.146 8.330 8.240 -0.094 0.000 0.470 217 V N 6.152 126.050 119.914 -0.026 0.000 2.752 217 V HA -0.236 nan 4.120 nan 0.000 0.306 217 V C 0.690 176.804 176.094 0.034 0.000 1.099 217 V CA 2.130 64.433 62.300 0.005 0.000 1.240 217 V CB -0.091 31.733 31.823 0.001 0.000 0.887 217 V HN 0.595 8.759 8.190 -0.043 0.000 0.499 218 G N 5.702 114.541 108.800 0.064 0.000 2.254 218 G HA2 -0.230 nan 3.960 nan 0.000 0.225 218 G HA3 -0.230 nan 3.960 nan 0.000 0.225 218 G C -1.259 173.704 174.900 0.105 0.000 1.003 218 G CA -0.111 45.034 45.100 0.075 0.000 0.622 218 G HN 0.442 8.780 8.290 0.080 0.000 0.507 219 N N -0.339 118.409 118.700 0.081 0.000 3.204 219 N HA 0.249 nan 4.740 nan 0.000 0.285 219 N C -2.067 173.361 175.510 -0.136 0.000 1.536 219 N CA -0.993 52.076 53.050 0.031 0.000 0.832 219 N CB 1.627 40.115 38.487 0.003 0.000 1.645 219 N HN -0.235 8.110 8.380 0.052 0.067 0.586 220 K N -2.157 118.075 120.400 -0.280 0.000 2.138 220 K HA 0.056 nan 4.320 nan 0.000 0.251 220 K C 0.117 176.604 176.600 -0.188 0.000 1.015 220 K CA 0.107 56.116 56.287 -0.463 0.000 0.917 220 K CB 0.671 32.933 32.500 -0.397 0.000 1.021 220 K HN -0.016 8.133 8.250 -0.169 0.000 0.485 221 Y N 0.205 120.379 120.300 -0.210 0.000 2.578 221 Y HA -0.247 nan 4.550 nan 0.000 0.339 221 Y C -0.246 175.639 175.900 -0.026 0.000 1.231 221 Y CA 2.191 60.250 58.100 -0.069 0.000 1.461 221 Y CB 0.690 39.122 38.460 -0.046 0.000 1.323 221 Y HN -0.407 7.837 8.280 -0.059 0.000 0.590 222 R N 3.982 124.646 120.500 0.274 0.000 2.439 222 R HA 0.398 nan 4.340 nan 0.000 0.310 222 R C -1.644 174.823 176.300 0.278 0.000 0.955 222 R CA -1.372 54.846 56.100 0.197 0.000 0.853 222 R CB 2.681 33.059 30.300 0.131 0.000 1.171 222 R HN 0.459 8.812 8.270 0.326 0.112 0.449 223 I N 6.680 127.366 120.570 0.192 0.000 2.353 223 I HA 0.162 nan 4.170 nan 0.000 0.293 223 I C -0.414 175.853 176.117 0.251 0.000 0.992 223 I CA -0.913 60.511 61.300 0.208 0.000 1.268 223 I CB 1.116 39.173 38.000 0.096 0.000 1.387 223 I HN 0.361 8.646 8.210 0.126 0.000 0.478 224 Y N 7.645 127.957 120.300 0.019 0.000 2.359 224 Y HA -0.210 nan 4.550 nan 0.000 0.330 224 Y C 0.074 175.988 175.900 0.024 0.000 1.143 224 Y CA -0.199 57.913 58.100 0.021 0.000 1.318 224 Y CB 0.370 38.828 38.460 -0.004 0.000 1.234 224 Y HN 0.114 8.680 8.280 0.477 0.000 0.522 225 D N 2.832 123.299 120.400 0.112 0.000 2.313 225 D HA -0.007 nan 4.640 nan 0.000 0.247 225 D C 0.706 177.064 176.300 0.097 0.000 1.094 225 D CA -0.737 53.309 54.000 0.077 0.000 0.925 225 D CB 1.570 42.389 40.800 0.032 0.000 1.188 225 D HN -0.019 8.372 8.370 0.036 0.000 0.430 226 Q N 2.803 122.646 119.800 0.072 0.000 2.124 226 Q HA -0.517 nan 4.340 nan 0.000 0.215 226 Q C 1.724 177.772 176.000 0.079 0.000 1.015 226 Q CA 3.829 59.673 55.803 0.068 0.000 0.890 226 Q CB -0.005 28.759 28.738 0.043 0.000 0.966 226 Q HN 0.663 8.967 8.270 0.057 0.000 0.412 227 E N -1.900 118.339 120.200 0.064 0.000 2.072 227 E HA -0.305 nan 4.350 nan 0.000 0.191 227 E C 2.245 178.903 176.600 0.097 0.000 0.985 227 E CA 2.556 58.992 56.400 0.060 0.000 0.801 227 E CB -0.717 29.002 29.700 0.032 0.000 0.750 227 E HN -0.032 8.428 8.360 0.051 -0.069 0.452 228 E N -0.082 120.191 120.200 0.121 0.000 2.085 228 E HA -0.312 nan 4.350 nan 0.000 0.194 228 E C 2.436 179.305 176.600 0.448 0.000 0.994 228 E CA 2.860 59.387 56.400 0.211 0.000 0.801 228 E CB 0.099 29.869 29.700 0.116 0.000 0.743 228 E HN -0.431 8.206 8.360 0.092 -0.222 0.453 229 V N -0.198 119.942 119.914 0.377 0.000 2.453 229 V HA -0.306 nan 4.120 nan 0.000 0.247 229 V C 1.320 177.595 176.094 0.302 0.000 1.048 229 V CA 3.458 65.976 62.300 0.363 0.000 1.049 229 V CB -0.329 31.597 31.823 0.172 0.000 0.672 229 V HN -0.469 7.886 8.190 0.275 0.000 0.457 230 K N -0.115 120.397 120.400 0.187 0.000 2.209 230 K HA -0.337 nan 4.320 nan 0.000 0.204 230 K C 1.647 178.302 176.600 0.093 0.000 1.048 230 K CA 2.703 59.059 56.287 0.114 0.000 0.940 230 K CB -0.303 32.239 32.500 0.070 0.000 0.729 230 K HN -0.413 7.936 8.250 0.165 0.000 0.451 231 K N -2.148 118.309 120.400 0.094 0.000 2.057 231 K HA -0.210 nan 4.320 nan 0.000 0.206 231 K C 1.433 177.941 176.600 -0.153 0.000 1.050 231 K CA 2.756 58.999 56.287 -0.074 0.000 0.935 231 K CB 0.251 32.641 32.500 -0.184 0.000 0.715 231 K HN -0.397 7.809 8.250 0.160 0.141 0.439 232 F N -2.799 117.172 119.950 0.035 0.000 2.335 232 F HA -0.151 nan 4.527 nan 0.000 0.296 232 F C 1.091 176.896 175.800 0.008 0.000 1.091 232 F CA 0.746 58.759 58.000 0.021 0.000 1.399 232 F CB 0.338 39.353 39.000 0.025 0.000 1.067 232 F HN -0.757 7.721 8.300 0.467 0.103 0.520 233 L N 0.000 121.338 121.223 0.192 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.902 54.840 0.104 0.000 0.813 233 L CB 0.000 42.110 42.059 0.085 0.000 0.961 233 L HN 0.000 8.252 8.230 0.230 0.116 0.502