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 1ryz_1_E DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.623 174.600 0.038 0.000 1.055 4 S CA 0.000 58.213 58.200 0.022 0.000 1.107 4 S CB 0.000 63.210 63.200 0.017 0.000 0.593 5 D N -0.176 120.262 120.400 0.063 0.000 2.425 5 D HA 0.074 4.714 4.640 0.000 0.000 0.724 5 D C -0.254 176.095 176.300 0.081 0.000 0.518 5 D CA 1.165 55.200 54.000 0.058 0.000 1.232 5 D CB 0.489 41.307 40.800 0.031 0.000 1.282 5 D HN 0.853 nan 8.370 nan 0.000 0.336 6 V N -1.740 118.234 119.914 0.100 0.000 3.147 6 V HA 0.725 4.845 4.120 0.000 0.000 0.306 6 V C -0.299 175.927 176.094 0.220 0.000 1.209 6 V CA -0.906 61.478 62.300 0.141 0.000 1.023 6 V CB 2.442 34.318 31.823 0.088 0.000 1.059 6 V HN -0.102 nan 8.190 nan 0.000 0.435 7 F N 1.197 121.240 119.950 0.155 0.000 2.558 7 F HA 0.444 4.971 4.527 0.000 0.000 0.172 7 F C 2.032 177.971 175.800 0.231 0.000 0.933 7 F CA 1.604 59.688 58.000 0.140 0.000 0.974 7 F CB -0.324 38.697 39.000 0.035 0.000 2.263 7 F HN 0.952 nan 8.300 nan 0.000 0.690 8 H N 0.518 119.703 119.070 0.192 0.000 1.455 8 H HA -0.363 4.194 4.556 0.000 0.000 0.091 8 H C 1.863 177.248 175.328 0.095 0.000 1.257 8 H CA 2.867 59.063 56.048 0.246 0.000 1.900 8 H CB -1.937 28.236 29.762 0.685 0.000 2.256 8 H HN 0.399 nan 8.280 nan 0.000 0.960 9 L N -0.575 120.811 121.223 0.271 0.000 2.089 9 L HA -0.147 4.193 4.340 0.000 0.000 0.213 9 L C 1.716 178.427 176.870 -0.265 0.000 1.079 9 L CA 1.143 56.029 54.840 0.077 0.000 0.758 9 L CB -1.040 41.029 42.059 0.016 0.000 0.891 9 L HN 0.798 nan 8.230 nan 0.000 0.433 10 G N 1.094 109.647 108.800 -0.412 0.000 2.392 10 G HA2 -0.230 3.730 3.960 0.000 0.000 0.290 10 G HA3 -0.230 3.730 3.960 0.000 0.000 0.290 10 G C -0.544 174.081 174.900 -0.460 0.000 1.032 10 G CA -0.030 44.653 45.100 -0.697 0.000 1.269 10 G HN 0.248 nan 8.290 nan 0.000 0.511 11 L N 0.178 121.268 121.223 -0.223 0.000 2.505 11 L HA 0.678 5.018 4.340 0.000 0.000 0.259 11 L C 0.501 177.330 176.870 -0.067 0.000 0.952 11 L CA -0.814 53.948 54.840 -0.130 0.000 0.840 11 L CB 2.532 44.538 42.059 -0.089 0.000 1.358 11 L HN 0.441 nan 8.230 nan 0.000 0.409 12 T N -2.862 111.664 114.554 -0.047 0.000 2.943 12 T HA 0.266 4.616 4.350 0.000 0.000 0.284 12 T C 0.662 175.355 174.700 -0.013 0.000 1.015 12 T CA -0.869 61.218 62.100 -0.021 0.000 1.042 12 T CB 2.218 71.076 68.868 -0.016 0.000 1.055 12 T HN 0.649 nan 8.240 nan 0.000 0.500 13 K N 0.316 120.715 120.400 -0.002 0.000 2.360 13 K HA -0.130 4.190 4.320 0.000 0.000 0.201 13 K C 1.509 178.107 176.600 -0.003 0.000 1.046 13 K CA 1.121 57.408 56.287 0.001 0.000 0.940 13 K CB -0.210 32.294 32.500 0.005 0.000 0.748 13 K HN 0.583 nan 8.250 nan 0.000 0.465 14 N N 0.404 119.100 118.700 -0.006 0.000 2.398 14 N HA -0.041 4.699 4.740 0.000 0.000 0.188 14 N C 0.105 175.609 175.510 -0.010 0.000 1.122 14 N CA 0.484 53.530 53.050 -0.006 0.000 0.866 14 N CB 0.361 38.845 38.487 -0.006 0.000 0.970 14 N HN 0.129 nan 8.380 nan 0.000 0.462 15 D N -0.772 119.620 120.400 -0.013 0.000 2.340 15 D HA 0.127 4.767 4.640 0.000 0.000 0.220 15 D C 0.831 177.127 176.300 -0.007 0.000 1.039 15 D CA 0.355 54.346 54.000 -0.016 0.000 0.866 15 D CB 0.324 41.107 40.800 -0.029 0.000 0.913 15 D HN 0.308 nan 8.370 nan 0.000 0.523 16 L N -0.164 121.057 121.223 -0.003 0.000 2.693 16 L HA 0.151 4.491 4.340 0.000 0.000 0.235 16 L C 0.286 177.156 176.870 -0.000 0.000 1.127 16 L CA -0.015 54.825 54.840 0.001 0.000 0.914 16 L CB 0.141 42.199 42.059 -0.001 0.000 1.193 16 L HN -0.144 nan 8.230 nan 0.000 0.502 17 Q N 0.970 120.769 119.800 -0.002 0.000 2.408 17 Q HA -0.274 4.066 4.340 0.000 0.000 0.290 17 Q C 1.298 177.296 176.000 -0.004 0.000 1.221 17 Q CA 1.069 56.871 55.803 -0.002 0.000 0.895 17 Q CB -1.889 26.850 28.738 0.002 0.000 1.241 17 Q HN 0.816 nan 8.270 nan 0.000 0.494 18 G N -2.277 106.520 108.800 -0.006 0.000 2.176 18 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 18 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 18 G C 0.478 175.369 174.900 -0.015 0.000 0.979 18 G CA 0.475 45.569 45.100 -0.009 0.000 0.641 18 G HN 1.190 nan 8.290 nan 0.000 0.530 19 A N -0.790 122.021 122.820 -0.015 0.000 2.532 19 A HA 0.522 4.842 4.320 0.000 0.000 0.248 19 A C 1.063 178.624 177.584 -0.039 0.000 1.118 19 A CA 1.942 53.965 52.037 -0.024 0.000 0.805 19 A CB 0.184 19.174 19.000 -0.017 0.000 1.068 19 A HN 1.006 nan 8.150 nan 0.000 0.518 20 Q N -1.721 118.042 119.800 -0.062 0.000 1.820 20 Q HA 0.392 4.732 4.340 0.000 0.000 0.179 20 Q C -1.232 174.675 176.000 -0.154 0.000 0.798 20 Q CA -0.013 55.735 55.803 -0.092 0.000 0.887 20 Q CB 0.431 29.125 28.738 -0.074 0.000 1.240 20 Q HN 0.696 nan 8.270 nan 0.000 0.394 21 L N 0.318 121.450 121.223 -0.151 0.000 2.545 21 L HA 0.896 5.236 4.340 0.000 0.000 0.258 21 L C -2.208 174.571 176.870 -0.152 0.000 0.942 21 L CA -0.491 54.223 54.840 -0.210 0.000 0.855 21 L CB 2.007 43.974 42.059 -0.154 0.000 1.374 21 L HN 0.025 nan 8.230 nan 0.000 0.411 22 A N 5.163 127.873 122.820 -0.184 0.000 2.374 22 A HA 0.745 5.065 4.320 0.000 0.000 0.305 22 A C -1.170 176.423 177.584 0.015 0.000 1.053 22 A CA -0.569 51.447 52.037 -0.035 0.000 0.726 22 A CB 1.397 20.435 19.000 0.063 0.000 1.229 22 A HN 0.474 nan 8.150 nan 0.000 0.431 23 I N 3.114 123.699 120.570 0.026 0.000 2.342 23 I HA 0.371 4.541 4.170 0.000 0.000 0.291 23 I C 0.060 176.212 176.117 0.058 0.000 1.010 23 I CA -0.372 60.946 61.300 0.030 0.000 1.308 23 I CB 1.073 39.076 38.000 0.005 0.000 1.400 23 I HN 0.528 nan 8.210 nan 0.000 0.488 24 V N 6.410 126.365 119.914 0.069 0.000 2.380 24 V HA 0.547 4.667 4.120 0.000 0.000 0.272 24 V C -2.597 173.519 176.094 0.037 0.000 1.011 24 V CA -1.455 60.883 62.300 0.064 0.000 0.826 24 V CB 1.132 33.005 31.823 0.084 0.000 1.040 24 V HN 0.506 nan 8.190 nan 0.000 0.441 25 P HA 0.439 nan 4.420 nan 0.000 0.282 25 P C 0.313 177.631 177.300 0.030 0.000 1.287 25 P CA -0.109 63.002 63.100 0.019 0.000 0.792 25 P CB 1.571 33.275 31.700 0.007 0.000 1.163 26 G N -0.148 108.666 108.800 0.025 0.000 4.662 26 G HA2 0.387 4.347 3.960 0.000 0.000 0.328 26 G HA3 0.387 4.347 3.960 0.000 0.000 0.328 26 G C -0.834 174.092 174.900 0.043 0.000 1.451 26 G CA -0.024 45.099 45.100 0.038 0.000 1.154 26 G HN 0.635 nan 8.290 nan 0.000 0.547 27 D N 1.524 121.956 120.400 0.053 0.000 2.383 27 D HA -0.010 4.630 4.640 0.000 0.000 0.186 27 D C -2.471 173.860 176.300 0.052 0.000 1.030 27 D CA -0.580 53.450 54.000 0.050 0.000 0.880 27 D CB 2.258 43.078 40.800 0.034 0.000 3.531 27 D HN 0.111 nan 8.370 nan 0.000 0.473 28 P HA -0.023 nan 4.420 nan 0.000 0.230 28 P C 0.675 178.009 177.300 0.057 0.000 1.158 28 P CA 0.718 63.870 63.100 0.086 0.000 0.769 28 P CB 0.379 32.143 31.700 0.108 0.000 0.807 29 E N -0.500 119.720 120.200 0.032 0.000 2.435 29 E HA -0.017 4.333 4.350 0.000 0.000 0.195 29 E C 1.725 178.309 176.600 -0.028 0.000 1.029 29 E CA 0.230 56.636 56.400 0.010 0.000 0.865 29 E CB 0.083 29.791 29.700 0.013 0.000 0.833 29 E HN 0.120 nan 8.360 nan 0.000 0.510 30 R N -0.121 120.359 120.500 -0.032 0.000 2.279 30 R HA 0.091 4.431 4.340 0.000 0.000 0.195 30 R C 2.189 178.422 176.300 -0.113 0.000 0.905 30 R CA 0.188 56.250 56.100 -0.063 0.000 1.044 30 R CB -0.447 29.830 30.300 -0.037 0.000 1.056 30 R HN 0.021 nan 8.270 nan 0.000 0.535 31 V N 1.566 121.418 119.914 -0.102 0.000 2.219 31 V HA -0.276 3.844 4.120 0.000 0.000 0.248 31 V C 2.351 178.158 176.094 -0.478 0.000 1.053 31 V CA 2.314 64.506 62.300 -0.181 0.000 1.009 31 V CB -0.484 31.317 31.823 -0.037 0.000 0.636 31 V HN 0.350 nan 8.190 nan 0.000 0.445 32 E N -0.259 119.589 120.200 -0.587 0.000 2.118 32 E HA -0.243 4.107 4.350 0.000 0.000 0.195 32 E C 2.255 178.534 176.600 -0.534 0.000 0.992 32 E CA 1.072 56.922 56.400 -0.917 0.000 0.804 32 E CB 0.043 29.437 29.700 -0.509 0.000 0.741 32 E HN 0.451 nan 8.360 nan 0.000 0.458 33 K N 0.389 120.609 120.400 -0.300 0.000 2.026 33 K HA -0.129 4.191 4.320 0.000 0.000 0.208 33 K C 2.213 178.698 176.600 -0.192 0.000 1.048 33 K CA 0.982 57.151 56.287 -0.196 0.000 0.929 33 K CB -0.430 31.994 32.500 -0.127 0.000 0.713 33 K HN 0.297 nan 8.250 nan 0.000 0.439 34 I N 1.222 121.674 120.570 -0.196 0.000 2.072 34 I HA -0.276 3.894 4.170 0.000 0.000 0.235 34 I C 2.472 178.481 176.117 -0.181 0.000 1.058 34 I CA 1.314 62.523 61.300 -0.152 0.000 1.320 34 I CB -0.603 37.324 38.000 -0.122 0.000 1.047 34 I HN 0.075 nan 8.210 nan 0.000 0.397 35 A N 0.775 123.435 122.820 -0.266 0.000 2.009 35 A HA -0.315 4.005 4.320 0.000 0.000 0.222 35 A C 2.451 179.913 177.584 -0.203 0.000 1.175 35 A CA 2.260 54.150 52.037 -0.246 0.000 0.651 35 A CB -0.989 17.758 19.000 -0.422 0.000 0.815 35 A HN 0.555 nan 8.150 nan 0.000 0.459 36 A N -0.720 121.951 122.820 -0.248 0.000 1.877 36 A HA -0.050 4.270 4.320 0.000 0.000 0.216 36 A C 1.860 179.391 177.584 -0.089 0.000 1.186 36 A CA 1.448 53.390 52.037 -0.160 0.000 0.620 36 A CB -0.505 18.399 19.000 -0.161 0.000 0.822 36 A HN 0.440 nan 8.150 nan 0.000 0.443 37 L N -0.791 120.380 121.223 -0.087 0.000 2.721 37 L HA 0.047 4.387 4.340 0.000 0.000 0.241 37 L C 0.536 177.382 176.870 -0.040 0.000 1.168 37 L CA 1.091 55.897 54.840 -0.056 0.000 0.866 37 L CB -1.294 40.733 42.059 -0.054 0.000 0.996 37 L HN 0.493 nan 8.230 nan 0.000 0.451 38 M N -1.015 118.562 119.600 -0.039 0.000 2.791 38 M HA 0.293 4.774 4.480 0.000 0.000 0.286 38 M C -0.786 175.510 176.300 -0.006 0.000 1.238 38 M CA -0.832 54.456 55.300 -0.020 0.000 0.762 38 M CB 2.169 34.759 32.600 -0.017 0.000 1.758 38 M HN -0.041 nan 8.290 nan 0.000 0.447 39 D N 0.371 120.775 120.400 0.007 0.000 2.375 39 D HA 0.360 5.000 4.640 0.000 0.000 0.247 39 D C -0.924 175.396 176.300 0.034 0.000 1.061 39 D CA -0.407 53.604 54.000 0.019 0.000 0.834 39 D CB 1.974 42.782 40.800 0.013 0.000 1.247 39 D HN 0.625 nan 8.370 nan 0.000 0.489 40 K N -0.021 120.410 120.400 0.051 0.000 3.317 40 K HA -0.052 4.268 4.320 0.000 0.000 0.274 40 K C -2.427 174.240 176.600 0.111 0.000 1.301 40 K CA -0.069 56.258 56.287 0.066 0.000 0.807 40 K CB -1.369 31.158 32.500 0.046 0.000 1.595 40 K HN 0.503 nan 8.250 nan 0.000 0.529 41 P HA 0.064 nan 4.420 nan 0.000 0.252 41 P C -0.029 177.528 177.300 0.429 0.000 1.694 41 P CA 0.052 63.347 63.100 0.325 0.000 1.163 41 P CB 0.129 31.988 31.700 0.266 0.000 1.934 42 V N 3.949 123.987 119.914 0.206 0.000 2.313 42 V HA 0.058 4.179 4.120 0.000 0.000 0.252 42 V C 1.270 177.256 176.094 -0.179 0.000 1.112 42 V CA -0.711 61.601 62.300 0.020 0.000 0.984 42 V CB -0.601 31.218 31.823 -0.006 0.000 1.157 42 V HN 0.442 nan 8.190 nan 0.000 0.493 43 K N 3.360 123.334 120.400 -0.709 0.000 2.454 43 K HA -0.148 4.172 4.320 0.000 0.000 0.261 43 K C 0.810 177.069 176.600 -0.570 0.000 1.053 43 K CA 0.453 55.918 56.287 -1.370 0.000 1.159 43 K CB 0.193 31.751 32.500 -1.571 0.000 0.786 43 K HN 0.640 nan 8.250 nan 0.000 0.485 44 L N 3.251 124.248 121.223 -0.378 0.000 2.202 44 L HA 0.155 4.495 4.340 0.000 0.000 0.205 44 L C 0.593 177.378 176.870 -0.142 0.000 1.083 44 L CA 1.064 55.804 54.840 -0.166 0.000 0.790 44 L CB 0.142 42.173 42.059 -0.047 0.000 0.942 44 L HN 0.946 nan 8.230 nan 0.000 0.452 45 A N -1.879 120.855 122.820 -0.143 0.000 2.343 45 A HA 0.486 4.806 4.320 0.000 0.000 0.296 45 A C -1.146 176.454 177.584 0.028 0.000 1.020 45 A CA 0.012 52.024 52.037 -0.042 0.000 0.579 45 A CB 0.599 19.575 19.000 -0.040 0.000 1.441 45 A HN -0.165 nan 8.150 nan 0.000 0.552 46 S N -1.488 114.302 115.700 0.149 0.000 2.481 46 S HA 0.566 5.036 4.470 0.000 0.000 0.262 46 S C -1.063 173.659 174.600 0.203 0.000 1.061 46 S CA -0.206 58.078 58.200 0.139 0.000 1.039 46 S CB 0.469 63.706 63.200 0.062 0.000 1.170 46 S HN 0.993 nan 8.310 nan 0.000 0.437 47 H N 2.655 121.720 119.070 -0.008 0.000 3.241 47 H HA 0.543 5.099 4.556 0.000 0.000 0.260 47 H C 1.535 176.801 175.328 -0.102 0.000 1.084 47 H CA 0.001 56.014 56.048 -0.059 0.000 1.203 47 H CB 0.712 30.426 29.762 -0.080 0.000 1.524 47 H HN 0.437 nan 8.280 nan 0.000 0.521 48 R N -0.906 119.551 120.500 -0.071 0.000 5.516 48 R HA 0.061 4.401 4.340 0.000 0.000 0.064 48 R C -0.082 176.070 176.300 -0.247 0.000 0.737 48 R CA 0.909 56.892 56.100 -0.195 0.000 1.208 48 R CB 0.460 30.583 30.300 -0.295 0.000 1.286 48 R HN 0.136 nan 8.270 nan 0.000 0.394 49 E N -0.223 119.692 120.200 -0.476 0.000 2.702 49 E HA 0.263 4.613 4.350 0.000 0.000 0.225 49 E C -0.908 175.627 176.600 -0.108 0.000 0.942 49 E CA -0.014 56.200 56.400 -0.311 0.000 1.210 49 E CB 0.210 29.700 29.700 -0.349 0.000 1.143 49 E HN 0.211 nan 8.360 nan 0.000 0.544 50 F N 1.549 121.552 119.950 0.088 0.000 2.611 50 F HA 0.365 4.892 4.527 0.000 0.000 0.321 50 F C 0.176 176.029 175.800 0.089 0.000 1.208 50 F CA -0.741 57.308 58.000 0.082 0.000 1.249 50 F CB 0.657 39.708 39.000 0.085 0.000 1.514 50 F HN -0.266 nan 8.300 nan 0.000 0.561 51 T N 1.477 116.171 114.554 0.234 0.000 2.834 51 T HA 0.260 4.610 4.350 0.000 0.000 0.298 51 T C 0.194 175.035 174.700 0.236 0.000 0.966 51 T CA -0.185 62.035 62.100 0.201 0.000 1.141 51 T CB 0.626 69.602 68.868 0.180 0.000 0.905 51 T HN 0.500 nan 8.240 nan 0.000 0.535 52 S N 2.316 118.146 115.700 0.216 0.000 2.569 52 S HA 0.758 5.228 4.470 0.000 0.000 0.280 52 S C -1.180 173.572 174.600 0.255 0.000 1.111 52 S CA -1.085 57.264 58.200 0.249 0.000 0.887 52 S CB 1.394 64.686 63.200 0.153 0.000 1.095 52 S HN 0.662 nan 8.310 nan 0.000 0.476 53 W N 1.264 122.581 121.300 0.028 0.000 2.797 53 W HA 0.784 5.444 4.660 -0.000 0.000 0.613 53 W C 0.325 176.851 176.519 0.011 0.000 1.441 53 W CA -0.639 56.717 57.345 0.019 0.000 0.909 53 W CB 0.312 29.782 29.460 0.016 0.000 3.233 53 W HN 0.951 nan 8.180 nan 0.000 0.725 54 R N 0.076 120.778 120.500 0.337 0.000 4.828 54 R HA 0.504 4.844 4.340 0.000 0.000 0.253 54 R C -1.486 174.913 176.300 0.164 0.000 1.005 54 R CA -0.009 56.194 56.100 0.171 0.000 1.405 54 R CB 0.037 30.392 30.300 0.093 0.000 1.224 54 R HN 0.556 nan 8.270 nan 0.000 0.617 55 A N 2.857 125.740 122.820 0.106 0.000 2.686 55 A HA 0.765 5.086 4.320 0.000 0.000 0.263 55 A C -1.329 176.282 177.584 0.043 0.000 1.264 55 A CA -0.614 51.471 52.037 0.080 0.000 0.799 55 A CB 1.773 20.810 19.000 0.061 0.000 1.363 55 A HN 0.686 nan 8.150 nan 0.000 0.507 56 E N -0.845 119.373 120.200 0.030 0.000 2.314 56 E HA 0.579 4.929 4.350 0.000 0.000 0.272 56 E C -2.355 174.248 176.600 0.005 0.000 0.884 56 E CA -0.555 55.854 56.400 0.015 0.000 0.753 56 E CB 2.005 31.715 29.700 0.016 0.000 1.213 56 E HN 0.594 nan 8.360 nan 0.000 0.432 57 L N 3.924 125.146 121.223 -0.002 0.000 2.470 57 L HA 0.359 4.699 4.340 0.000 0.000 0.268 57 L C -1.165 175.700 176.870 -0.010 0.000 0.964 57 L CA -0.122 54.713 54.840 -0.008 0.000 0.839 57 L CB 1.750 43.801 42.059 -0.014 0.000 1.276 57 L HN 0.715 nan 8.230 nan 0.000 0.403 58 D N 4.809 125.203 120.400 -0.009 0.000 2.740 58 D HA -0.207 4.433 4.640 0.000 0.000 0.231 58 D C 1.020 177.315 176.300 -0.008 0.000 1.194 58 D CA 1.377 55.371 54.000 -0.010 0.000 0.673 58 D CB -0.483 40.309 40.800 -0.013 0.000 0.995 58 D HN 1.303 nan 8.370 nan 0.000 0.411 59 G N 0.228 109.025 108.800 -0.005 0.000 2.337 59 G HA2 -0.342 3.618 3.960 0.000 0.000 0.290 59 G HA3 -0.342 3.618 3.960 0.000 0.000 0.290 59 G C 0.257 175.154 174.900 -0.005 0.000 1.003 59 G CA 0.914 46.012 45.100 -0.003 0.000 0.825 59 G HN 0.358 nan 8.290 nan 0.000 0.509 60 K N -0.657 119.739 120.400 -0.006 0.000 2.395 60 K HA 0.781 5.101 4.320 0.000 0.000 0.247 60 K C 0.122 176.718 176.600 -0.007 0.000 0.973 60 K CA -0.304 55.977 56.287 -0.009 0.000 0.828 60 K CB 1.926 34.416 32.500 -0.016 0.000 1.272 60 K HN 0.534 nan 8.250 nan 0.000 0.439 61 A N 1.374 124.189 122.820 -0.009 0.000 2.354 61 A HA 0.531 4.852 4.320 0.000 0.000 0.281 61 A C -0.526 177.050 177.584 -0.013 0.000 1.174 61 A CA -0.372 51.662 52.037 -0.006 0.000 0.828 61 A CB 0.008 19.004 19.000 -0.006 0.000 1.099 61 A HN 0.289 nan 8.150 nan 0.000 0.516 62 V N 4.705 124.617 119.914 -0.003 0.000 2.668 62 V HA 0.347 4.468 4.120 0.000 0.000 0.304 62 V C -0.325 175.777 176.094 0.013 0.000 1.071 62 V CA -0.250 62.044 62.300 -0.010 0.000 0.894 62 V CB 1.478 33.291 31.823 -0.016 0.000 1.008 62 V HN 0.808 nan 8.190 nan 0.000 0.425 63 I N 3.480 124.058 120.570 0.015 0.000 2.664 63 I HA 0.581 4.751 4.170 0.000 0.000 0.308 63 I C -0.516 175.635 176.117 0.056 0.000 0.984 63 I CA -1.034 60.296 61.300 0.051 0.000 1.213 63 I CB 2.071 40.105 38.000 0.056 0.000 1.379 63 I HN 0.282 nan 8.210 nan 0.000 0.501 64 V N 4.228 124.196 119.914 0.090 0.000 2.357 64 V HA 0.264 4.384 4.120 0.000 0.000 0.281 64 V C -0.672 175.493 176.094 0.117 0.000 1.015 64 V CA -0.380 61.962 62.300 0.071 0.000 0.827 64 V CB 1.312 33.143 31.823 0.013 0.000 1.018 64 V HN 0.853 nan 8.190 nan 0.000 0.432 65 C N 4.721 124.084 119.300 0.105 0.000 2.614 65 C HA 0.869 5.329 4.460 0.000 0.000 0.320 65 C C 0.935 175.987 174.990 0.103 0.000 1.200 65 C CA -0.067 59.025 59.018 0.124 0.000 1.700 65 C CB 1.866 29.670 27.740 0.108 0.000 2.275 65 C HN 0.965 nan 8.230 nan 0.000 0.492 66 S N 2.079 117.856 115.700 0.129 0.000 2.666 66 S HA 0.673 5.143 4.470 0.000 0.000 0.279 66 S C 0.641 175.316 174.600 0.126 0.000 1.149 66 S CA 0.406 58.676 58.200 0.116 0.000 1.020 66 S CB 1.267 64.543 63.200 0.128 0.000 1.127 66 S HN 1.011 nan 8.310 nan 0.000 0.537 67 T N -4.172 110.455 114.554 0.122 0.000 3.358 67 T HA 0.525 4.876 4.350 0.000 0.000 0.263 67 T C 1.064 175.870 174.700 0.178 0.000 0.998 67 T CA 0.513 62.689 62.100 0.126 0.000 1.130 67 T CB -0.843 68.050 68.868 0.041 0.000 1.165 67 T HN 2.234 nan 8.240 nan 0.000 0.426 68 G N 4.780 113.648 108.800 0.114 0.000 3.273 68 G HA2 0.092 4.052 3.960 0.000 0.000 0.325 68 G HA3 0.092 4.052 3.960 0.000 0.000 0.325 68 G C 0.048 174.999 174.900 0.084 0.000 0.960 68 G CA -0.658 44.501 45.100 0.097 0.000 0.808 68 G HN 1.652 nan 8.290 nan 0.000 0.387 69 I N -1.101 119.503 120.570 0.057 0.000 2.777 69 I HA 0.165 4.335 4.170 0.000 0.000 0.151 69 I C 0.887 177.034 176.117 0.049 0.000 0.891 69 I CA 1.819 63.145 61.300 0.044 0.000 2.739 69 I CB -1.273 36.766 38.000 0.065 0.000 0.594 69 I HN 2.797 nan 8.210 nan 0.000 0.353 70 G N 3.668 112.485 108.800 0.028 0.000 3.434 70 G HA2 0.257 4.217 3.960 0.000 0.000 0.686 70 G HA3 0.257 4.217 3.960 0.000 0.000 0.686 70 G C 0.587 175.496 174.900 0.015 0.000 1.099 70 G CA 0.012 45.129 45.100 0.027 0.000 0.931 70 G HN 1.813 nan 8.290 nan 0.000 0.520 71 G N 2.157 110.956 108.800 -0.003 0.000 2.485 71 G HA2 0.010 3.970 3.960 0.000 0.000 0.221 71 G HA3 0.010 3.970 3.960 0.000 0.000 0.221 71 G C 0.064 174.951 174.900 -0.020 0.000 1.115 71 G CA 1.916 47.005 45.100 -0.018 0.000 0.751 71 G HN 0.627 nan 8.290 nan 0.000 0.567 72 P HA -0.075 nan 4.420 nan 0.000 0.214 72 P C 2.344 179.654 177.300 0.015 0.000 1.162 72 P CA 1.769 64.856 63.100 -0.021 0.000 0.874 72 P CB -0.121 31.570 31.700 -0.014 0.000 0.784 73 S N -1.171 114.565 115.700 0.061 0.000 2.368 73 S HA -0.223 4.247 4.470 0.000 0.000 0.226 73 S C 1.964 176.611 174.600 0.078 0.000 1.044 73 S CA 2.559 60.849 58.200 0.150 0.000 1.062 73 S CB -1.589 61.712 63.200 0.169 0.000 0.931 73 S HN 0.111 nan 8.310 nan 0.000 0.440 74 T N 2.035 116.592 114.554 0.006 0.000 2.708 74 T HA -0.115 4.235 4.350 0.000 0.000 0.266 74 T C 2.275 176.876 174.700 -0.165 0.000 1.037 74 T CA 1.932 63.982 62.100 -0.083 0.000 1.146 74 T CB -0.898 67.925 68.868 -0.075 0.000 0.865 74 T HN 0.802 nan 8.240 nan 0.000 0.435 75 S N 1.776 117.412 115.700 -0.106 0.000 2.407 75 S HA -0.168 4.302 4.470 0.000 0.000 0.235 75 S C 2.011 176.522 174.600 -0.148 0.000 1.036 75 S CA 1.273 59.422 58.200 -0.085 0.000 1.013 75 S CB -0.999 62.250 63.200 0.081 0.000 0.820 75 S HN 0.550 nan 8.310 nan 0.000 0.476 76 I N 2.433 122.878 120.570 -0.207 0.000 2.110 76 I HA -0.106 4.064 4.170 0.000 0.000 0.236 76 I C 3.187 179.020 176.117 -0.473 0.000 1.068 76 I CA 1.119 62.212 61.300 -0.344 0.000 1.333 76 I CB -1.066 36.666 38.000 -0.447 0.000 1.054 76 I HN 0.426 nan 8.210 nan 0.000 0.402 77 A N 0.741 123.158 122.820 -0.672 0.000 1.903 77 A HA -0.199 4.122 4.320 0.000 0.000 0.219 77 A C 2.464 179.827 177.584 -0.368 0.000 1.191 77 A CA 2.283 53.947 52.037 -0.623 0.000 0.638 77 A CB -1.174 17.468 19.000 -0.596 0.000 0.823 77 A HN 0.272 nan 8.150 nan 0.000 0.451 78 V N 1.158 120.819 119.914 -0.422 0.000 2.295 78 V HA -0.294 3.826 4.120 0.000 0.000 0.246 78 V C 2.663 178.490 176.094 -0.444 0.000 1.049 78 V CA 2.367 64.284 62.300 -0.637 0.000 1.024 78 V CB -0.972 30.291 31.823 -0.933 0.000 0.648 78 V HN 0.909 nan 8.190 nan 0.000 0.447 79 E N -0.217 119.794 120.200 -0.315 0.000 2.051 79 E HA -0.247 4.103 4.350 0.000 0.000 0.192 79 E C 1.974 178.523 176.600 -0.085 0.000 0.991 79 E CA 1.404 57.711 56.400 -0.156 0.000 0.799 79 E CB -0.482 29.169 29.700 -0.082 0.000 0.748 79 E HN 0.563 nan 8.360 nan 0.000 0.449 80 E N 1.279 121.403 120.200 -0.127 0.000 2.048 80 E HA -0.212 4.138 4.350 0.000 0.000 0.202 80 E C 2.416 179.004 176.600 -0.019 0.000 1.021 80 E CA 1.321 57.677 56.400 -0.073 0.000 0.825 80 E CB -0.496 29.119 29.700 -0.142 0.000 0.756 80 E HN 0.330 nan 8.360 nan 0.000 0.454 81 L N 0.739 121.951 121.223 -0.018 0.000 1.944 81 L HA -0.263 4.077 4.340 0.000 0.000 0.218 81 L C 2.697 179.647 176.870 0.133 0.000 1.075 81 L CA 1.697 56.588 54.840 0.085 0.000 0.767 81 L CB -0.830 41.353 42.059 0.207 0.000 0.890 81 L HN 0.114 nan 8.230 nan 0.000 0.434 82 A N -0.554 122.407 122.820 0.236 0.000 1.985 82 A HA -0.355 3.965 4.320 0.000 0.000 0.223 82 A C 2.156 179.804 177.584 0.107 0.000 1.189 82 A CA 2.430 54.615 52.037 0.247 0.000 0.658 82 A CB -0.761 18.405 19.000 0.276 0.000 0.820 82 A HN 0.622 nan 8.150 nan 0.000 0.464 83 Q N -0.953 118.888 119.800 0.069 0.000 2.436 83 Q HA 0.179 4.520 4.340 0.000 0.000 0.209 83 Q C 1.808 177.832 176.000 0.040 0.000 0.965 83 Q CA 0.707 56.539 55.803 0.048 0.000 0.910 83 Q CB -0.125 28.638 28.738 0.042 0.000 0.980 83 Q HN 0.727 nan 8.270 nan 0.000 0.491 84 L N -2.034 119.214 121.223 0.041 0.000 2.130 84 L HA 0.126 4.466 4.340 0.000 0.000 0.200 84 L C 1.609 178.490 176.870 0.019 0.000 1.075 84 L CA 1.223 56.079 54.840 0.028 0.000 0.768 84 L CB 0.131 42.205 42.059 0.025 0.000 0.933 84 L HN 0.395 nan 8.230 nan 0.000 0.451 85 G N -1.508 107.303 108.800 0.018 0.000 4.187 85 G HA2 0.102 4.062 3.960 0.000 0.000 0.174 85 G HA3 0.102 4.062 3.960 0.000 0.000 0.174 85 G C 0.341 175.223 174.900 -0.029 0.000 0.947 85 G CA -0.504 44.594 45.100 -0.003 0.000 0.940 85 G HN 0.013 nan 8.290 nan 0.000 0.410 86 I N 0.961 121.507 120.570 -0.039 0.000 3.003 86 I HA 0.163 4.333 4.170 0.000 0.000 0.294 86 I C 1.136 177.120 176.117 -0.221 0.000 1.237 86 I CA 0.864 62.070 61.300 -0.158 0.000 1.417 86 I CB 0.503 38.399 38.000 -0.174 0.000 1.340 86 I HN 0.117 nan 8.210 nan 0.000 0.594 87 R N 2.163 122.427 120.500 -0.393 0.000 2.490 87 R HA 0.230 4.570 4.340 0.000 0.000 0.410 87 R C -1.405 174.658 176.300 -0.396 0.000 0.876 87 R CA -0.117 55.794 56.100 -0.314 0.000 1.061 87 R CB 0.807 31.031 30.300 -0.126 0.000 1.553 87 R HN 0.689 nan 8.270 nan 0.000 0.593 88 T N -0.070 114.032 114.554 -0.753 0.000 4.111 88 T HA 0.229 4.579 4.350 0.000 0.000 0.346 88 T C -1.016 173.296 174.700 -0.647 0.000 0.893 88 T CA -0.525 61.286 62.100 -0.481 0.000 1.011 88 T CB 0.325 69.041 68.868 -0.254 0.000 1.094 88 T HN 0.015 nan 8.240 nan 0.000 0.467 89 F N 2.794 122.718 119.950 -0.042 0.000 2.387 89 F HA 0.423 4.950 4.527 0.000 0.000 0.332 89 F C 0.661 176.437 175.800 -0.039 0.000 1.174 89 F CA -1.069 56.904 58.000 -0.045 0.000 1.257 89 F CB 0.136 39.100 39.000 -0.060 0.000 1.569 89 F HN 0.330 nan 8.300 nan 0.000 0.554 90 L N 2.667 123.916 121.223 0.043 0.000 2.540 90 L HA 0.152 4.493 4.340 0.000 0.000 0.276 90 L C 0.687 177.588 176.870 0.051 0.000 1.212 90 L CA 0.099 54.957 54.840 0.031 0.000 0.893 90 L CB 0.368 42.423 42.059 -0.006 0.000 1.138 90 L HN 0.514 nan 8.230 nan 0.000 0.491 91 R N 3.800 124.323 120.500 0.039 0.000 2.810 91 R HA 0.865 5.205 4.340 0.000 0.000 0.245 91 R C -1.040 175.267 176.300 0.011 0.000 1.168 91 R CA -0.451 55.666 56.100 0.028 0.000 1.096 91 R CB 1.442 31.753 30.300 0.018 0.000 1.259 91 R HN 0.500 nan 8.270 nan 0.000 0.518 92 I N -1.116 119.457 120.570 0.005 0.000 3.021 92 I HA 0.757 4.927 4.170 0.000 0.000 0.305 92 I C -1.416 174.698 176.117 -0.005 0.000 1.434 92 I CA 0.348 61.647 61.300 -0.001 0.000 0.969 92 I CB 2.073 40.071 38.000 -0.004 0.000 1.328 92 I HN 0.885 nan 8.210 nan 0.000 0.486 93 G N 1.676 110.473 108.800 -0.006 0.000 2.350 93 G HA2 0.518 4.478 3.960 0.000 0.000 0.304 93 G HA3 0.518 4.478 3.960 0.000 0.000 0.304 93 G C -0.982 173.914 174.900 -0.006 0.000 1.421 93 G CA -0.125 44.970 45.100 -0.009 0.000 0.934 93 G HN 1.125 nan 8.290 nan 0.000 0.632 94 T N -2.630 111.920 114.554 -0.008 0.000 2.892 94 T HA 0.914 5.264 4.350 0.000 0.000 0.280 94 T C 0.313 175.008 174.700 -0.008 0.000 1.004 94 T CA 0.264 62.362 62.100 -0.003 0.000 0.950 94 T CB 2.143 71.011 68.868 0.000 0.000 1.309 94 T HN 1.942 nan 8.240 nan 0.000 0.592 95 T N -2.353 112.199 114.554 -0.003 0.000 2.622 95 T HA 0.509 4.859 4.350 0.000 0.000 0.283 95 T C -1.591 173.113 174.700 0.006 0.000 1.950 95 T CA -0.231 61.866 62.100 -0.004 0.000 0.947 95 T CB 0.415 69.278 68.868 -0.007 0.000 2.084 95 T HN 1.319 nan 8.240 nan 0.000 0.463 96 G N 0.687 109.496 108.800 0.015 0.000 2.544 96 G HA2 0.741 4.701 3.960 0.000 0.000 0.313 96 G HA3 0.741 4.701 3.960 0.000 0.000 0.313 96 G C -0.389 174.532 174.900 0.035 0.000 1.316 96 G CA 0.189 45.303 45.100 0.023 0.000 0.944 96 G HN 0.914 nan 8.290 nan 0.000 0.489 97 A N 1.934 124.758 122.820 0.007 0.000 2.264 97 A HA 0.702 5.022 4.320 0.000 0.000 0.304 97 A C 0.817 178.414 177.584 0.022 0.000 1.100 97 A CA -0.739 51.291 52.037 -0.010 0.000 0.839 97 A CB 0.492 19.440 19.000 -0.087 0.000 1.121 97 A HN 1.211 nan 8.150 nan 0.000 0.496 98 I N -2.067 118.522 120.570 0.032 0.000 3.654 98 I HA 0.316 4.486 4.170 0.000 0.000 0.337 98 I C -0.564 175.580 176.117 0.044 0.000 1.568 98 I CA -0.299 61.043 61.300 0.070 0.000 1.115 98 I CB -0.043 38.042 38.000 0.142 0.000 1.300 98 I HN 0.250 nan 8.210 nan 0.000 0.471 99 Q N 1.341 121.135 119.800 -0.011 0.000 2.337 99 Q HA 0.407 4.747 4.340 0.000 0.000 0.270 99 Q C -2.200 173.784 176.000 -0.027 0.000 1.043 99 Q CA -1.694 54.112 55.803 0.007 0.000 0.794 99 Q CB 2.747 31.476 28.738 -0.015 0.000 1.281 99 Q HN -0.043 nan 8.270 nan 0.000 0.446 100 P HA -0.176 nan 4.420 nan 0.000 0.217 100 P C 1.039 178.371 177.300 0.054 0.000 1.150 100 P CA 1.407 64.539 63.100 0.052 0.000 0.832 100 P CB 0.131 31.879 31.700 0.079 0.000 0.787 101 H N -1.256 117.828 119.070 0.024 0.000 2.524 101 H HA 0.079 4.635 4.556 0.000 0.000 0.282 101 H C 0.552 175.918 175.328 0.064 0.000 1.016 101 H CA 0.262 56.337 56.048 0.045 0.000 1.270 101 H CB -0.740 29.057 29.762 0.059 0.000 1.394 101 H HN 0.136 nan 8.280 nan 0.000 0.568 102 I N 3.071 123.278 120.570 -0.606 0.000 2.371 102 I HA 0.036 4.207 4.170 0.000 0.000 0.290 102 I C 0.081 176.104 176.117 -0.155 0.000 1.028 102 I CA -0.308 60.716 61.300 -0.459 0.000 1.345 102 I CB 0.812 38.439 38.000 -0.621 0.000 1.407 102 I HN 0.159 nan 8.210 nan 0.000 0.501 103 N N 4.802 123.476 118.700 -0.043 0.000 2.502 103 N HA 0.383 5.123 4.740 0.000 0.000 0.280 103 N C -0.783 174.729 175.510 0.003 0.000 1.223 103 N CA -0.517 52.529 53.050 -0.006 0.000 0.966 103 N CB 1.970 40.471 38.487 0.022 0.000 1.203 103 N HN 0.152 nan 8.380 nan 0.000 0.565 104 V N 0.618 120.540 119.914 0.012 0.000 2.353 104 V HA 0.511 4.631 4.120 0.000 0.000 0.264 104 V C 1.161 177.274 176.094 0.033 0.000 1.049 104 V CA 0.166 62.478 62.300 0.021 0.000 0.896 104 V CB 0.119 31.955 31.823 0.021 0.000 1.025 104 V HN 1.055 nan 8.190 nan 0.000 0.475 105 G N 3.941 112.767 108.800 0.044 0.000 2.738 105 G HA2 -0.120 3.840 3.960 0.000 0.000 0.195 105 G HA3 -0.120 3.840 3.960 0.000 0.000 0.195 105 G C -0.222 174.701 174.900 0.037 0.000 1.001 105 G CA -0.486 44.644 45.100 0.051 0.000 0.759 105 G HN 0.626 nan 8.290 nan 0.000 0.494 106 D N 0.302 120.732 120.400 0.050 0.000 2.348 106 D HA 0.556 5.196 4.640 0.000 0.000 0.249 106 D C 0.494 176.843 176.300 0.082 0.000 1.110 106 D CA 0.386 54.432 54.000 0.077 0.000 0.967 106 D CB 2.276 43.176 40.800 0.165 0.000 1.139 106 D HN 0.901 nan 8.370 nan 0.000 0.466 107 V N -1.181 118.788 119.914 0.092 0.000 2.588 107 V HA 0.571 4.691 4.120 0.000 0.000 0.304 107 V C -0.848 175.306 176.094 0.099 0.000 1.042 107 V CA -0.948 61.397 62.300 0.074 0.000 0.877 107 V CB 1.087 32.941 31.823 0.051 0.000 0.996 107 V HN 0.385 nan 8.190 nan 0.000 0.425 108 L N 4.870 126.134 121.223 0.068 0.000 2.312 108 L HA 0.732 5.073 4.340 0.000 0.000 0.281 108 L C -0.413 176.483 176.870 0.043 0.000 1.070 108 L CA -0.831 54.049 54.840 0.066 0.000 0.805 108 L CB 1.687 43.749 42.059 0.006 0.000 1.174 108 L HN 0.517 nan 8.230 nan 0.000 0.434 109 V N 1.420 121.365 119.914 0.051 0.000 2.326 109 V HA 0.173 4.293 4.120 0.000 0.000 0.281 109 V C 0.178 176.286 176.094 0.024 0.000 1.015 109 V CA -0.509 61.809 62.300 0.030 0.000 0.823 109 V CB 1.371 33.212 31.823 0.030 0.000 1.009 109 V HN 0.785 nan 8.190 nan 0.000 0.436 110 T N 3.927 118.485 114.554 0.007 0.000 2.761 110 T HA 0.050 4.400 4.350 0.000 0.000 0.287 110 T C 1.361 176.065 174.700 0.006 0.000 0.931 110 T CA 0.303 62.400 62.100 -0.005 0.000 1.164 110 T CB 0.827 69.681 68.868 -0.023 0.000 0.876 110 T HN 0.775 nan 8.240 nan 0.000 0.534 111 T N 2.645 117.205 114.554 0.011 0.000 2.894 111 T HA 0.358 4.708 4.350 0.000 0.000 0.258 111 T C 0.900 175.609 174.700 0.015 0.000 1.043 111 T CA 0.740 62.855 62.100 0.025 0.000 1.141 111 T CB 0.140 69.027 68.868 0.031 0.000 0.873 111 T HN 0.773 nan 8.240 nan 0.000 0.449 112 A N 0.041 122.858 122.820 -0.006 0.000 2.588 112 A HA 0.748 5.068 4.320 0.000 0.000 0.290 112 A C -0.977 176.578 177.584 -0.049 0.000 1.136 112 A CA -0.635 51.393 52.037 -0.015 0.000 0.681 112 A CB 1.549 20.542 19.000 -0.012 0.000 1.282 112 A HN 0.116 nan 8.150 nan 0.000 0.421 113 S N -0.579 115.085 115.700 -0.059 0.000 2.549 113 S HA 0.576 5.046 4.470 0.000 0.000 0.280 113 S C -1.022 173.492 174.600 -0.144 0.000 1.109 113 S CA -0.417 57.715 58.200 -0.113 0.000 0.905 113 S CB 1.484 64.626 63.200 -0.097 0.000 1.081 113 S HN 1.298 nan 8.310 nan 0.000 0.477 114 V N 5.188 124.945 119.914 -0.262 0.000 2.421 114 V HA 0.248 4.368 4.120 0.000 0.000 0.271 114 V C 0.860 176.822 176.094 -0.220 0.000 1.031 114 V CA 0.081 62.175 62.300 -0.344 0.000 1.032 114 V CB -0.181 31.177 31.823 -0.776 0.000 1.009 114 V HN 0.766 nan 8.190 nan 0.000 0.477 115 R N 5.173 125.613 120.500 -0.100 0.000 3.641 115 R HA 0.209 4.549 4.340 0.000 0.000 0.189 115 R C 0.723 177.032 176.300 0.014 0.000 1.706 115 R CA -0.077 56.008 56.100 -0.025 0.000 1.311 115 R CB -0.078 30.238 30.300 0.027 0.000 1.330 115 R HN 0.702 nan 8.270 nan 0.000 0.727 116 L N 0.541 121.767 121.223 0.006 0.000 2.529 116 L HA 0.007 4.347 4.340 0.000 0.000 0.223 116 L C 1.215 178.171 176.870 0.143 0.000 1.113 116 L CA 0.013 54.923 54.840 0.117 0.000 0.861 116 L CB -0.390 41.763 42.059 0.157 0.000 1.012 116 L HN 0.531 nan 8.230 nan 0.000 0.461 117 D N 0.138 120.585 120.400 0.078 0.000 2.346 117 D HA 0.001 4.641 4.640 0.000 0.000 0.249 117 D C 0.945 177.288 176.300 0.071 0.000 1.308 117 D CA 0.492 54.531 54.000 0.064 0.000 0.987 117 D CB 1.469 42.286 40.800 0.029 0.000 1.114 117 D HN -0.004 nan 8.370 nan 0.000 0.529 118 G N -1.899 106.930 108.800 0.048 0.000 2.727 118 G HA2 0.272 4.232 3.960 0.000 0.000 0.207 118 G HA3 0.272 4.232 3.960 0.000 0.000 0.207 118 G C 1.370 176.284 174.900 0.023 0.000 1.060 118 G CA 0.663 45.798 45.100 0.058 0.000 0.814 118 G HN 0.645 nan 8.290 nan 0.000 0.576 119 A N 1.896 124.687 122.820 -0.048 0.000 1.908 119 A HA -0.062 4.258 4.320 0.000 0.000 0.218 119 A C 2.687 180.230 177.584 -0.068 0.000 1.181 119 A CA 2.657 54.587 52.037 -0.178 0.000 0.627 119 A CB -0.870 18.061 19.000 -0.116 0.000 0.818 119 A HN 0.925 nan 8.150 nan 0.000 0.445 120 S N 0.079 115.815 115.700 0.059 0.000 2.440 120 S HA -0.118 4.352 4.470 0.000 0.000 0.240 120 S C 1.579 176.283 174.600 0.174 0.000 1.014 120 S CA 1.453 59.746 58.200 0.155 0.000 0.980 120 S CB -0.808 62.446 63.200 0.089 0.000 0.775 120 S HN 0.458 nan 8.310 nan 0.000 0.499 121 L N 0.652 121.967 121.223 0.153 0.000 2.633 121 L HA 0.039 4.379 4.340 0.000 0.000 0.235 121 L C 1.959 178.935 176.870 0.176 0.000 1.163 121 L CA 0.820 55.759 54.840 0.165 0.000 0.859 121 L CB -0.621 41.537 42.059 0.165 0.000 0.973 121 L HN 0.548 nan 8.230 nan 0.000 0.451 122 H N -2.355 116.617 119.070 -0.164 0.000 2.622 122 H HA 0.094 4.650 4.556 0.000 0.000 0.269 122 H C 1.217 176.196 175.328 -0.581 0.000 0.977 122 H CA 0.255 56.073 56.048 -0.384 0.000 1.179 122 H CB 0.561 30.017 29.762 -0.510 0.000 1.458 122 H HN 0.329 nan 8.280 nan 0.000 0.531 123 F N 0.265 120.226 119.950 0.019 0.000 2.712 123 F HA 0.466 4.994 4.527 0.000 0.000 0.297 123 F C 0.812 176.525 175.800 -0.146 0.000 1.114 123 F CA -0.032 57.923 58.000 -0.074 0.000 1.305 123 F CB 1.147 40.076 39.000 -0.119 0.000 1.086 123 F HN -0.020 nan 8.300 nan 0.000 0.599 124 A N -0.453 122.381 122.820 0.023 0.000 2.594 124 A HA 0.598 4.918 4.320 0.000 0.000 0.296 124 A C -2.774 174.821 177.584 0.019 0.000 1.056 124 A CA -1.330 50.667 52.037 -0.065 0.000 0.693 124 A CB 0.191 18.976 19.000 -0.357 0.000 1.278 124 A HN -0.170 nan 8.150 nan 0.000 0.408 125 P HA 0.144 nan 4.420 nan 0.000 0.276 125 P C 1.107 178.474 177.300 0.112 0.000 1.264 125 P CA -0.082 63.065 63.100 0.079 0.000 0.815 125 P CB 0.314 32.068 31.700 0.089 0.000 1.121 126 M N -0.197 119.464 119.600 0.103 0.000 2.447 126 M HA -0.057 4.423 4.480 0.000 0.000 0.264 126 M C 1.191 177.565 176.300 0.125 0.000 1.095 126 M CA 1.565 56.931 55.300 0.110 0.000 1.125 126 M CB -0.305 32.349 32.600 0.089 0.000 1.389 126 M HN 0.148 nan 8.290 nan 0.000 0.459 127 E N 0.170 120.443 120.200 0.121 0.000 2.268 127 E HA -0.066 4.284 4.350 0.000 0.000 0.195 127 E C 0.060 176.738 176.600 0.130 0.000 0.995 127 E CA 0.562 57.023 56.400 0.101 0.000 0.836 127 E CB -0.273 29.474 29.700 0.078 0.000 0.763 127 E HN 0.457 nan 8.360 nan 0.000 0.491 128 F N 2.290 122.257 119.950 0.028 0.000 2.399 128 F HA 0.276 4.803 4.527 0.000 0.000 0.342 128 F C -2.174 173.639 175.800 0.022 0.000 1.106 128 F CA -3.220 54.795 58.000 0.026 0.000 1.196 128 F CB 0.729 39.751 39.000 0.035 0.000 1.163 128 F HN -0.160 nan 8.300 nan 0.000 0.547 129 P HA 0.272 nan 4.420 nan 0.000 0.284 129 P C -1.594 175.900 177.300 0.323 0.000 1.258 129 P CA -0.615 62.601 63.100 0.193 0.000 0.824 129 P CB 1.514 33.205 31.700 -0.015 0.000 1.038 130 A N 3.030 125.947 122.820 0.161 0.000 3.056 130 A HA 0.301 4.622 4.320 0.000 0.000 0.274 130 A C 0.152 177.781 177.584 0.074 0.000 1.661 130 A CA -0.466 51.635 52.037 0.107 0.000 1.363 130 A CB -0.940 18.082 19.000 0.038 0.000 1.139 130 A HN 0.433 nan 8.150 nan 0.000 0.598 131 V N 2.292 122.273 119.914 0.112 0.000 2.465 131 V HA 0.662 4.782 4.120 0.000 0.000 0.279 131 V C 0.592 176.729 176.094 0.071 0.000 1.045 131 V CA -0.171 62.172 62.300 0.072 0.000 0.938 131 V CB 1.155 33.013 31.823 0.058 0.000 0.986 131 V HN 0.915 nan 8.190 nan 0.000 0.467 132 A N 4.611 127.464 122.820 0.055 0.000 2.340 132 A HA 0.428 4.748 4.320 0.000 0.000 0.268 132 A C 0.045 177.678 177.584 0.081 0.000 1.100 132 A CA -0.362 51.709 52.037 0.057 0.000 0.803 132 A CB 0.321 19.348 19.000 0.044 0.000 1.043 132 A HN 1.021 nan 8.150 nan 0.000 0.488 133 D N 0.770 121.217 120.400 0.078 0.000 2.443 133 D HA 0.081 4.722 4.640 0.000 0.000 0.239 133 D C 0.773 177.155 176.300 0.136 0.000 1.136 133 D CA 0.047 54.105 54.000 0.098 0.000 0.879 133 D CB 0.154 40.992 40.800 0.063 0.000 1.195 133 D HN 0.364 nan 8.370 nan 0.000 0.443 134 F N 4.260 124.212 119.950 0.004 0.000 2.010 134 F HA -0.145 4.382 4.527 0.000 0.000 0.296 134 F C 2.089 177.887 175.800 -0.003 0.000 1.146 134 F CA 2.012 60.012 58.000 -0.001 0.000 1.181 134 F CB -0.973 38.026 39.000 -0.002 0.000 0.965 134 F HN 0.484 nan 8.300 nan 0.000 0.480 135 A N -0.095 122.557 122.820 -0.279 0.000 1.884 135 A HA -0.306 4.015 4.320 0.000 0.000 0.219 135 A C 2.358 179.803 177.584 -0.231 0.000 1.197 135 A CA 2.222 54.039 52.037 -0.367 0.000 0.637 135 A CB -1.805 17.094 19.000 -0.168 0.000 0.827 135 A HN 0.638 nan 8.150 nan 0.000 0.450 136 C N -0.797 118.436 119.300 -0.112 0.000 2.430 136 C HA -0.022 4.438 4.460 0.000 0.000 0.288 136 C C 2.742 177.692 174.990 -0.066 0.000 1.448 136 C CA 1.399 60.374 59.018 -0.072 0.000 1.784 136 C CB -1.718 26.005 27.740 -0.028 0.000 1.776 136 C HN 0.695 nan 8.230 nan 0.000 0.547 137 T N -0.600 113.904 114.554 -0.084 0.000 2.983 137 T HA -0.065 4.285 4.350 0.000 0.000 0.250 137 T C 1.913 176.557 174.700 -0.093 0.000 1.037 137 T CA 1.477 63.547 62.100 -0.049 0.000 1.142 137 T CB -0.352 68.527 68.868 0.018 0.000 0.876 137 T HN 0.460 nan 8.240 nan 0.000 0.455 138 T N 2.374 116.805 114.554 -0.204 0.000 2.777 138 T HA 0.020 4.370 4.350 0.000 0.000 0.266 138 T C 2.426 177.041 174.700 -0.141 0.000 1.040 138 T CA 1.126 63.105 62.100 -0.203 0.000 1.141 138 T CB -0.538 68.106 68.868 -0.374 0.000 0.868 138 T HN 0.394 nan 8.240 nan 0.000 0.444 139 A N 1.348 124.080 122.820 -0.146 0.000 1.948 139 A HA -0.059 4.261 4.320 0.000 0.000 0.220 139 A C 2.265 179.809 177.584 -0.067 0.000 1.177 139 A CA 1.311 53.288 52.037 -0.100 0.000 0.636 139 A CB -0.809 18.135 19.000 -0.094 0.000 0.815 139 A HN 0.489 nan 8.150 nan 0.000 0.449 140 L N -0.690 120.498 121.223 -0.058 0.000 1.988 140 L HA -0.138 4.203 4.340 0.000 0.000 0.207 140 L C 2.515 179.367 176.870 -0.030 0.000 1.071 140 L CA 1.258 56.077 54.840 -0.035 0.000 0.744 140 L CB -1.007 41.039 42.059 -0.023 0.000 0.893 140 L HN 0.233 nan 8.230 nan 0.000 0.433 141 V N 0.290 120.185 119.914 -0.031 0.000 2.370 141 V HA -0.324 3.796 4.120 0.000 0.000 0.252 141 V C 2.396 178.472 176.094 -0.030 0.000 1.068 141 V CA 1.999 64.285 62.300 -0.024 0.000 1.061 141 V CB -0.797 31.014 31.823 -0.021 0.000 0.656 141 V HN 0.482 nan 8.190 nan 0.000 0.455 142 E N 0.772 120.948 120.200 -0.040 0.000 2.005 142 E HA -0.220 4.130 4.350 0.000 0.000 0.198 142 E C 2.379 178.960 176.600 -0.031 0.000 1.010 142 E CA 1.345 57.722 56.400 -0.038 0.000 0.825 142 E CB -0.517 29.155 29.700 -0.047 0.000 0.769 142 E HN 0.561 nan 8.360 nan 0.000 0.456 143 A N 1.069 123.871 122.820 -0.030 0.000 2.093 143 A HA -0.203 4.117 4.320 0.000 0.000 0.222 143 A C 2.211 179.784 177.584 -0.018 0.000 1.162 143 A CA 1.986 54.009 52.037 -0.023 0.000 0.655 143 A CB -0.524 18.463 19.000 -0.022 0.000 0.805 143 A HN 0.322 nan 8.150 nan 0.000 0.461 144 A N -1.523 121.285 122.820 -0.020 0.000 2.197 144 A HA 0.209 4.529 4.320 0.000 0.000 0.210 144 A C 1.890 179.456 177.584 -0.029 0.000 1.180 144 A CA 0.988 53.013 52.037 -0.020 0.000 0.846 144 A CB -0.124 18.868 19.000 -0.013 0.000 0.884 144 A HN 0.443 nan 8.150 nan 0.000 0.487 145 K N 0.665 121.047 120.400 -0.029 0.000 2.366 145 K HA -0.062 4.258 4.320 0.000 0.000 0.198 145 K C 1.741 178.323 176.600 -0.030 0.000 1.044 145 K CA 1.402 57.670 56.287 -0.031 0.000 0.973 145 K CB 0.019 32.502 32.500 -0.028 0.000 0.767 145 K HN 0.580 nan 8.250 nan 0.000 0.475 146 S N 0.131 115.814 115.700 -0.028 0.000 2.502 146 S HA 0.010 4.480 4.470 0.000 0.000 0.215 146 S C 1.650 176.234 174.600 -0.026 0.000 1.009 146 S CA -0.244 57.941 58.200 -0.025 0.000 0.908 146 S CB 0.109 63.296 63.200 -0.022 0.000 0.801 146 S HN 0.356 nan 8.310 nan 0.000 0.505 147 I N 1.106 121.657 120.570 -0.031 0.000 3.645 147 I HA 0.347 4.517 4.170 0.000 0.000 0.300 147 I C 1.247 177.329 176.117 -0.058 0.000 1.260 147 I CA 1.519 62.798 61.300 -0.035 0.000 1.365 147 I CB -0.647 37.339 38.000 -0.023 0.000 1.077 147 I HN 0.521 nan 8.210 nan 0.000 0.439 148 G N 1.629 110.392 108.800 -0.062 0.000 2.154 148 G HA2 -0.107 3.853 3.960 0.000 0.000 0.186 148 G HA3 -0.107 3.853 3.960 0.000 0.000 0.186 148 G C 0.423 175.268 174.900 -0.093 0.000 1.000 148 G CA 0.044 45.101 45.100 -0.072 0.000 0.664 148 G HN 0.927 nan 8.290 nan 0.000 0.513 149 A N 1.134 123.898 122.820 -0.092 0.000 2.350 149 A HA 0.645 4.965 4.320 0.000 0.000 0.293 149 A C 0.978 178.521 177.584 -0.069 0.000 1.231 149 A CA 0.714 52.695 52.037 -0.093 0.000 0.883 149 A CB 0.046 19.001 19.000 -0.075 0.000 1.133 149 A HN 0.972 nan 8.150 nan 0.000 0.533 150 T N 4.066 118.577 114.554 -0.071 0.000 2.571 150 T HA 0.052 4.402 4.350 0.000 0.000 0.239 150 T C 0.832 175.464 174.700 -0.114 0.000 1.092 150 T CA 0.933 62.977 62.100 -0.094 0.000 1.546 150 T CB -1.041 67.782 68.868 -0.075 0.000 1.090 150 T HN 0.697 nan 8.240 nan 0.000 0.510 151 T N 4.793 119.274 114.554 -0.121 0.000 2.898 151 T HA 0.203 4.553 4.350 0.000 0.000 0.301 151 T C 0.182 174.773 174.700 -0.181 0.000 1.049 151 T CA -0.309 61.740 62.100 -0.085 0.000 1.095 151 T CB 0.518 69.356 68.868 -0.050 0.000 0.976 151 T HN 0.546 nan 8.240 nan 0.000 0.539 152 H N -0.325 118.754 119.070 0.014 0.000 2.961 152 H HA 0.590 5.146 4.556 0.000 0.000 0.371 152 H C -1.063 174.279 175.328 0.023 0.000 1.190 152 H CA -0.618 55.447 56.048 0.029 0.000 1.138 152 H CB 2.072 31.847 29.762 0.023 0.000 1.816 152 H HN 0.487 nan 8.280 nan 0.000 0.551 153 V N -0.250 119.782 119.914 0.196 0.000 2.777 153 V HA 0.904 5.024 4.120 0.000 0.000 0.306 153 V C 0.083 176.229 176.094 0.087 0.000 1.112 153 V CA -0.144 62.219 62.300 0.106 0.000 0.917 153 V CB 1.368 33.237 31.823 0.077 0.000 1.018 153 V HN 1.045 nan 8.190 nan 0.000 0.426 154 G N 2.373 111.202 108.800 0.048 0.000 2.485 154 G HA2 0.642 4.602 3.960 0.000 0.000 0.182 154 G HA3 0.642 4.602 3.960 0.000 0.000 0.182 154 G C -0.982 173.913 174.900 -0.008 0.000 1.172 154 G CA 0.231 45.345 45.100 0.024 0.000 0.996 154 G HN 1.918 nan 8.290 nan 0.000 0.496 155 V N -1.636 118.257 119.914 -0.035 0.000 2.628 155 V HA 0.911 5.031 4.120 0.000 0.000 0.306 155 V C -0.312 175.706 176.094 -0.127 0.000 1.045 155 V CA -0.516 61.737 62.300 -0.078 0.000 0.905 155 V CB 1.294 33.062 31.823 -0.092 0.000 0.997 155 V HN 0.891 nan 8.190 nan 0.000 0.436 156 T N 2.848 117.307 114.554 -0.159 0.000 2.856 156 T HA 0.785 5.135 4.350 0.000 0.000 0.283 156 T C 0.044 174.553 174.700 -0.318 0.000 1.008 156 T CA -0.069 61.903 62.100 -0.212 0.000 0.997 156 T CB 1.677 70.458 68.868 -0.145 0.000 0.992 156 T HN 1.333 nan 8.240 nan 0.000 0.454 157 A N 1.806 124.342 122.820 -0.474 0.000 2.320 157 A HA 0.580 4.900 4.320 0.000 0.000 0.287 157 A C 0.565 177.943 177.584 -0.344 0.000 1.181 157 A CA -0.504 51.170 52.037 -0.604 0.000 0.831 157 A CB 0.332 18.711 19.000 -1.035 0.000 1.102 157 A HN 0.694 nan 8.150 nan 0.000 0.513 158 S N 2.834 118.403 115.700 -0.218 0.000 2.665 158 S HA 0.403 4.873 4.470 0.000 0.000 0.230 158 S C 0.121 174.722 174.600 0.001 0.000 1.326 158 S CA -0.293 57.856 58.200 -0.085 0.000 1.055 158 S CB -0.362 62.794 63.200 -0.073 0.000 1.178 158 S HN 0.858 nan 8.310 nan 0.000 0.489 159 S N 1.983 117.738 115.700 0.091 0.000 2.616 159 S HA 0.300 4.770 4.470 0.000 0.000 0.277 159 S C 0.402 175.069 174.600 0.111 0.000 1.234 159 S CA -0.543 57.769 58.200 0.187 0.000 1.028 159 S CB 0.793 64.228 63.200 0.392 0.000 0.988 159 S HN 0.662 nan 8.310 nan 0.000 0.522 160 D N 2.285 122.738 120.400 0.087 0.000 2.504 160 D HA 0.195 4.835 4.640 0.000 0.000 0.243 160 D C -0.456 175.857 176.300 0.021 0.000 1.203 160 D CA 0.409 54.430 54.000 0.036 0.000 0.847 160 D CB -0.343 40.469 40.800 0.019 0.000 0.973 160 D HN 0.646 nan 8.370 nan 0.000 0.490 161 T N -2.830 111.747 114.554 0.039 0.000 3.087 161 T HA 0.111 4.461 4.350 0.000 0.000 0.351 161 T C 0.247 175.008 174.700 0.101 0.000 1.520 161 T CA -0.747 61.388 62.100 0.059 0.000 1.111 161 T CB 0.945 69.812 68.868 -0.002 0.000 1.353 161 T HN -0.247 nan 8.240 nan 0.000 0.481 162 F N 1.094 121.053 119.950 0.015 0.000 2.050 162 F HA 0.204 4.731 4.527 0.000 0.000 0.284 162 F C 1.922 177.654 175.800 -0.114 0.000 1.194 162 F CA 0.528 58.494 58.000 -0.057 0.000 1.131 162 F CB -0.686 38.325 39.000 0.019 0.000 1.009 162 F HN 0.754 nan 8.300 nan 0.000 0.487 163 Y N 1.085 121.516 120.300 0.219 0.000 2.114 163 Y HA -0.050 4.500 4.550 0.000 0.000 0.284 163 Y C -0.187 175.706 175.900 -0.013 0.000 1.119 163 Y CA 1.482 59.604 58.100 0.037 0.000 1.108 163 Y CB -2.676 35.743 38.460 -0.068 0.000 0.995 163 Y HN 0.147 nan 8.280 nan 0.000 0.491 164 P HA -0.037 nan 4.420 nan 0.000 0.221 164 P C 1.394 178.643 177.300 -0.085 0.000 1.150 164 P CA 1.946 65.041 63.100 -0.008 0.000 0.800 164 P CB 0.004 31.690 31.700 -0.024 0.000 0.787 165 G N 0.086 108.848 108.800 -0.063 0.000 2.610 165 G HA2 -0.072 3.888 3.960 0.000 0.000 0.215 165 G HA3 -0.072 3.888 3.960 0.000 0.000 0.215 165 G C 0.686 175.629 174.900 0.071 0.000 1.243 165 G CA -0.087 44.909 45.100 -0.173 0.000 0.847 165 G HN 0.241 nan 8.290 nan 0.000 0.560 166 Q N 1.556 121.402 119.800 0.077 0.000 2.320 166 Q HA -0.003 4.337 4.340 0.000 0.000 0.311 166 Q C -0.146 175.856 176.000 0.003 0.000 1.083 166 Q CA -0.018 55.750 55.803 -0.058 0.000 1.001 166 Q CB 0.528 29.043 28.738 -0.372 0.000 1.074 166 Q HN 0.388 nan 8.270 nan 0.000 0.379 167 E N 4.193 124.487 120.200 0.157 0.000 2.734 167 E HA -0.144 4.206 4.350 0.000 0.000 0.235 167 E C -0.535 176.123 176.600 0.098 0.000 1.107 167 E CA 0.966 57.484 56.400 0.197 0.000 0.951 167 E CB 0.165 30.036 29.700 0.285 0.000 0.955 167 E HN 0.387 nan 8.360 nan 0.000 0.515 168 R N 2.598 123.132 120.500 0.056 0.000 2.766 168 R HA 0.356 4.696 4.340 0.000 0.000 0.270 168 R C -1.060 175.253 176.300 0.022 0.000 1.035 168 R CA -0.671 55.491 56.100 0.104 0.000 0.911 168 R CB 1.082 31.404 30.300 0.037 0.000 1.243 168 R HN 0.326 nan 8.270 nan 0.000 0.460 169 Y N 0.412 120.752 120.300 0.067 0.000 2.779 169 Y HA 0.190 4.740 4.550 0.000 0.000 0.271 169 Y C -1.068 174.872 175.900 0.067 0.000 0.940 169 Y CA -0.843 57.296 58.100 0.066 0.000 1.112 169 Y CB 0.940 39.432 38.460 0.053 0.000 1.200 169 Y HN 0.462 nan 8.280 nan 0.000 0.643 170 D N -0.144 120.356 120.400 0.165 0.000 2.421 170 D HA 0.599 5.239 4.640 0.000 0.000 0.254 170 D C -0.237 176.146 176.300 0.140 0.000 1.238 170 D CA -0.243 53.844 54.000 0.145 0.000 0.919 170 D CB 2.041 42.923 40.800 0.137 0.000 1.152 170 D HN 0.199 nan 8.370 nan 0.000 0.552 171 T N -0.545 114.066 114.554 0.095 0.000 2.671 171 T HA 0.064 4.414 4.350 0.000 0.000 0.287 171 T C 0.522 175.283 174.700 0.101 0.000 1.630 171 T CA -0.725 61.404 62.100 0.049 0.000 1.001 171 T CB 0.416 69.300 68.868 0.027 0.000 1.970 171 T HN 0.391 nan 8.240 nan 0.000 0.437 172 Y N 0.923 121.181 120.300 -0.070 0.000 2.134 172 Y HA -0.003 4.547 4.550 0.000 0.000 0.283 172 Y C 2.456 178.341 175.900 -0.026 0.000 1.108 172 Y CA 1.388 59.456 58.100 -0.053 0.000 1.096 172 Y CB -0.194 38.225 38.460 -0.068 0.000 1.005 172 Y HN 0.599 nan 8.280 nan 0.000 0.487 173 S N -0.448 115.227 115.700 -0.042 0.000 2.317 173 S HA 0.093 4.563 4.470 0.000 0.000 0.182 173 S C 0.928 175.532 174.600 0.006 0.000 1.327 173 S CA 1.158 59.279 58.200 -0.132 0.000 2.118 173 S CB -0.749 62.346 63.200 -0.176 0.000 0.645 173 S HN 0.728 nan 8.310 nan 0.000 0.358 174 G N 0.665 109.468 108.800 0.006 0.000 3.977 174 G HA2 0.257 4.217 3.960 0.000 0.000 0.224 174 G HA3 0.257 4.217 3.960 0.000 0.000 0.224 174 G C -0.364 174.591 174.900 0.092 0.000 0.978 174 G CA -0.202 44.943 45.100 0.076 0.000 1.222 174 G HN 0.618 nan 8.290 nan 0.000 0.696 175 R N -1.142 119.332 120.500 -0.043 0.000 3.003 175 R HA 0.920 5.260 4.340 0.000 0.000 0.251 175 R C -1.202 174.925 176.300 -0.288 0.000 1.265 175 R CA -0.875 55.166 56.100 -0.098 0.000 1.026 175 R CB 1.150 31.449 30.300 -0.001 0.000 1.307 175 R HN 0.334 nan 8.270 nan 0.000 0.475 176 V N -0.027 119.765 119.914 -0.203 0.000 3.049 176 V HA 0.420 4.540 4.120 0.000 0.000 0.309 176 V C -0.558 175.532 176.094 -0.008 0.000 1.148 176 V CA -1.225 60.990 62.300 -0.142 0.000 0.990 176 V CB 1.899 33.652 31.823 -0.116 0.000 1.039 176 V HN 0.650 nan 8.190 nan 0.000 0.430 177 V N 4.461 124.370 119.914 -0.008 0.000 2.617 177 V HA 0.086 4.206 4.120 0.000 0.000 0.304 177 V C 1.843 178.018 176.094 0.135 0.000 1.040 177 V CA 0.921 63.242 62.300 0.035 0.000 1.149 177 V CB 0.558 32.370 31.823 -0.018 0.000 0.914 177 V HN 0.938 nan 8.190 nan 0.000 0.487 178 R N 4.563 125.123 120.500 0.100 0.000 2.293 178 R HA -0.318 4.022 4.340 0.000 0.000 0.228 178 R C 1.997 178.382 176.300 0.141 0.000 1.105 178 R CA 2.841 59.005 56.100 0.106 0.000 0.860 178 R CB -0.539 29.806 30.300 0.076 0.000 0.923 178 R HN 0.788 nan 8.270 nan 0.000 0.414 179 R N -0.435 120.156 120.500 0.151 0.000 2.371 179 R HA -0.124 4.216 4.340 0.000 0.000 0.226 179 R C 1.702 178.110 176.300 0.180 0.000 1.132 179 R CA 1.556 57.745 56.100 0.149 0.000 1.027 179 R CB -0.452 29.945 30.300 0.162 0.000 0.848 179 R HN 0.397 nan 8.270 nan 0.000 0.479 180 F N -0.008 119.976 119.950 0.057 0.000 2.399 180 F HA 0.222 4.749 4.527 0.000 0.000 0.282 180 F C 0.573 176.419 175.800 0.078 0.000 1.027 180 F CA 0.119 58.165 58.000 0.077 0.000 1.333 180 F CB -0.280 38.765 39.000 0.075 0.000 1.132 180 F HN -0.153 nan 8.300 nan 0.000 0.590 181 K N 1.339 121.899 120.400 0.266 0.000 2.255 181 K HA -0.027 4.293 4.320 0.000 0.000 0.245 181 K C 0.137 176.856 176.600 0.199 0.000 1.352 181 K CA 0.974 57.414 56.287 0.254 0.000 1.315 181 K CB -1.179 31.458 32.500 0.229 0.000 0.732 181 K HN 0.606 nan 8.250 nan 0.000 0.526 182 G N 2.592 111.532 108.800 0.234 0.000 2.742 182 G HA2 -0.201 3.759 3.960 0.000 0.000 0.257 182 G HA3 -0.201 3.759 3.960 0.000 0.000 0.257 182 G C 0.235 175.130 174.900 -0.007 0.000 1.143 182 G CA 0.033 45.206 45.100 0.122 0.000 1.064 182 G HN 0.785 nan 8.290 nan 0.000 0.529 183 S N -0.646 115.062 115.700 0.014 0.000 2.524 183 S HA 0.243 4.713 4.470 0.000 0.000 0.222 183 S C 2.124 176.732 174.600 0.012 0.000 1.040 183 S CA 0.912 59.021 58.200 -0.151 0.000 0.915 183 S CB -0.017 63.063 63.200 -0.199 0.000 0.831 183 S HN 0.593 nan 8.310 nan 0.000 0.492 184 M N 2.129 121.865 119.600 0.226 0.000 2.086 184 M HA -0.116 4.365 4.480 0.000 0.000 0.261 184 M C 2.428 178.840 176.300 0.186 0.000 1.067 184 M CA 2.064 57.575 55.300 0.351 0.000 1.116 184 M CB -0.259 32.522 32.600 0.301 0.000 1.348 184 M HN 0.443 nan 8.290 nan 0.000 0.407 185 E N 0.760 121.005 120.200 0.075 0.000 2.021 185 E HA -0.322 4.028 4.350 0.000 0.000 0.200 185 E C 1.663 178.240 176.600 -0.038 0.000 1.015 185 E CA 2.293 58.705 56.400 0.020 0.000 0.824 185 E CB -0.485 29.210 29.700 -0.009 0.000 0.762 185 E HN 0.602 nan 8.360 nan 0.000 0.454 186 E N 0.313 120.406 120.200 -0.177 0.000 2.065 186 E HA -0.204 4.146 4.350 0.000 0.000 0.201 186 E C 2.105 178.584 176.600 -0.201 0.000 1.016 186 E CA 2.361 58.582 56.400 -0.298 0.000 0.818 186 E CB -0.937 28.413 29.700 -0.584 0.000 0.749 186 E HN 0.485 nan 8.360 nan 0.000 0.453 187 W N 0.662 121.945 121.300 -0.028 0.000 2.363 187 W HA -0.144 4.517 4.660 0.000 0.000 0.296 187 W C 2.493 178.995 176.519 -0.028 0.000 1.212 187 W CA 0.724 58.039 57.345 -0.050 0.000 1.260 187 W CB -0.247 29.155 29.460 -0.097 0.000 1.131 187 W HN 0.182 nan 8.180 nan 0.000 0.530 188 Q N -0.097 119.827 119.800 0.206 0.000 2.443 188 Q HA -0.138 4.202 4.340 0.000 0.000 0.213 188 Q C 2.019 178.074 176.000 0.092 0.000 0.982 188 Q CA 1.209 57.092 55.803 0.132 0.000 0.894 188 Q CB -0.284 28.518 28.738 0.107 0.000 0.947 188 Q HN 0.319 nan 8.270 nan 0.000 0.480 189 A N -0.703 122.161 122.820 0.074 0.000 2.348 189 A HA 0.198 4.518 4.320 0.000 0.000 0.224 189 A C 1.316 178.936 177.584 0.059 0.000 1.227 189 A CA -0.096 51.967 52.037 0.044 0.000 0.885 189 A CB 0.274 19.277 19.000 0.004 0.000 0.933 189 A HN 0.219 nan 8.150 nan 0.000 0.506 190 M N -1.171 118.495 119.600 0.110 0.000 2.346 190 M HA 0.247 4.727 4.480 0.000 0.000 0.280 190 M C 1.108 177.462 176.300 0.090 0.000 1.075 190 M CA 0.832 56.202 55.300 0.117 0.000 0.989 190 M CB 0.869 33.597 32.600 0.213 0.000 1.447 190 M HN 0.564 nan 8.290 nan 0.000 0.511 191 G N 0.955 109.803 108.800 0.080 0.000 2.137 191 G HA2 -0.191 3.769 3.960 0.000 0.000 0.237 191 G HA3 -0.191 3.769 3.960 0.000 0.000 0.237 191 G C -0.091 174.836 174.900 0.045 0.000 1.002 191 G CA -0.112 45.024 45.100 0.060 0.000 0.702 191 G HN 0.314 nan 8.290 nan 0.000 0.515 192 V N 1.070 121.010 119.914 0.044 0.000 2.637 192 V HA 0.393 4.513 4.120 0.000 0.000 0.296 192 V C 1.678 177.754 176.094 -0.030 0.000 1.046 192 V CA 0.694 62.976 62.300 -0.029 0.000 1.066 192 V CB 1.363 33.136 31.823 -0.082 0.000 0.968 192 V HN 0.371 nan 8.190 nan 0.000 0.483 193 M N 3.242 122.801 119.600 -0.068 0.000 2.224 193 M HA 0.109 4.590 4.480 0.000 0.000 0.253 193 M C 0.924 177.180 176.300 -0.074 0.000 1.115 193 M CA 1.335 56.587 55.300 -0.079 0.000 1.168 193 M CB -0.049 32.489 32.600 -0.103 0.000 1.288 193 M HN 0.909 nan 8.290 nan 0.000 0.446 194 N N -1.913 116.735 118.700 -0.087 0.000 2.741 194 N HA 0.313 5.053 4.740 0.000 0.000 0.310 194 N C -1.537 173.924 175.510 -0.083 0.000 1.295 194 N CA -0.842 52.182 53.050 -0.044 0.000 0.893 194 N CB 1.056 39.524 38.487 -0.033 0.000 1.247 194 N HN 0.020 nan 8.380 nan 0.000 0.596 195 Y N 0.180 120.444 120.300 -0.061 0.000 2.402 195 Y HA 0.232 4.782 4.550 0.000 0.000 0.325 195 Y C -0.664 175.180 175.900 -0.094 0.000 1.009 195 Y CA -0.656 57.404 58.100 -0.066 0.000 1.278 195 Y CB 0.810 39.250 38.460 -0.032 0.000 1.105 195 Y HN 0.780 nan 8.280 nan 0.000 0.476 196 E N 1.105 121.335 120.200 0.051 0.000 2.808 196 E HA 0.667 5.017 4.350 0.000 0.000 0.213 196 E C -0.429 176.165 176.600 -0.009 0.000 0.784 196 E CA -0.610 55.782 56.400 -0.012 0.000 1.154 196 E CB 1.383 31.058 29.700 -0.043 0.000 1.693 196 E HN 0.429 nan 8.360 nan 0.000 0.422 197 M N -1.088 118.486 119.600 -0.044 0.000 3.011 197 M HA 0.218 4.698 4.480 0.000 0.000 0.478 197 M C -0.436 175.844 176.300 -0.032 0.000 1.360 197 M CA 0.216 55.495 55.300 -0.035 0.000 0.835 197 M CB 0.887 33.445 32.600 -0.070 0.000 1.749 197 M HN 0.478 nan 8.290 nan 0.000 0.594 198 E N -1.206 118.971 120.200 -0.039 0.000 2.576 198 E HA 0.104 4.454 4.350 0.000 0.000 0.214 198 E C 1.644 178.215 176.600 -0.048 0.000 0.859 198 E CA 0.765 57.142 56.400 -0.040 0.000 1.399 198 E CB 0.425 30.102 29.700 -0.039 0.000 1.374 198 E HN 0.327 nan 8.360 nan 0.000 0.718 199 S N 1.490 117.161 115.700 -0.049 0.000 2.377 199 S HA -0.288 4.182 4.470 0.000 0.000 0.224 199 S C 2.315 176.884 174.600 -0.051 0.000 1.042 199 S CA 1.467 59.637 58.200 -0.051 0.000 1.086 199 S CB -0.765 62.403 63.200 -0.054 0.000 0.995 199 S HN 0.250 nan 8.310 nan 0.000 0.428 200 A N 1.760 124.551 122.820 -0.048 0.000 1.927 200 A HA -0.131 4.189 4.320 0.000 0.000 0.220 200 A C 2.474 180.039 177.584 -0.031 0.000 1.185 200 A CA 2.555 54.572 52.037 -0.034 0.000 0.639 200 A CB -1.889 17.095 19.000 -0.028 0.000 0.820 200 A HN 0.682 nan 8.150 nan 0.000 0.451 201 T N -0.195 114.336 114.554 -0.038 0.000 2.737 201 T HA -0.105 4.245 4.350 0.000 0.000 0.265 201 T C 1.824 176.444 174.700 -0.133 0.000 1.038 201 T CA 1.375 63.447 62.100 -0.047 0.000 1.144 201 T CB -0.435 68.410 68.868 -0.039 0.000 0.866 201 T HN 0.324 nan 8.240 nan 0.000 0.434 202 L N 1.554 122.698 121.223 -0.132 0.000 1.943 202 L HA -0.053 4.287 4.340 0.000 0.000 0.215 202 L C 2.286 179.066 176.870 -0.150 0.000 1.074 202 L CA 1.717 56.454 54.840 -0.171 0.000 0.759 202 L CB -1.082 40.909 42.059 -0.113 0.000 0.888 202 L HN 0.242 nan 8.230 nan 0.000 0.433 203 L N -1.125 120.053 121.223 -0.076 0.000 1.997 203 L HA -0.316 4.024 4.340 0.000 0.000 0.216 203 L C 2.382 179.225 176.870 -0.045 0.000 1.074 203 L CA 2.203 57.024 54.840 -0.032 0.000 0.763 203 L CB -1.626 40.433 42.059 -0.000 0.000 0.890 203 L HN 0.380 nan 8.230 nan 0.000 0.434 204 T N 0.504 115.021 114.554 -0.063 0.000 2.708 204 T HA -0.213 4.137 4.350 0.000 0.000 0.266 204 T C 1.720 176.269 174.700 -0.252 0.000 1.037 204 T CA 2.007 64.052 62.100 -0.093 0.000 1.146 204 T CB -0.282 68.568 68.868 -0.030 0.000 0.865 204 T HN 0.498 nan 8.240 nan 0.000 0.435 205 M N -0.561 118.785 119.600 -0.422 0.000 2.659 205 M HA 0.189 4.669 4.480 0.000 0.000 0.243 205 M C 1.697 177.663 176.300 -0.557 0.000 1.111 205 M CA 0.946 55.707 55.300 -0.898 0.000 1.070 205 M CB -0.525 31.134 32.600 -1.568 0.000 1.525 205 M HN 0.132 nan 8.290 nan 0.000 0.517 206 C N 0.284 119.411 119.300 -0.288 0.000 2.469 206 C HA 0.420 4.880 4.460 0.000 0.000 0.309 206 C C 3.103 178.062 174.990 -0.051 0.000 1.385 206 C CA 0.560 59.505 59.018 -0.123 0.000 1.890 206 C CB -0.432 27.300 27.740 -0.013 0.000 2.245 206 C HN 0.733 nan 8.230 nan 0.000 0.530 207 A N 1.561 124.367 122.820 -0.022 0.000 1.933 207 A HA -0.154 4.166 4.320 0.000 0.000 0.218 207 A C 2.182 179.800 177.584 0.057 0.000 1.175 207 A CA 2.362 54.459 52.037 0.100 0.000 0.628 207 A CB -0.722 18.426 19.000 0.247 0.000 0.814 207 A HN 0.700 nan 8.150 nan 0.000 0.444 208 S N -1.678 113.893 115.700 -0.215 0.000 2.527 208 S HA 0.053 4.523 4.470 0.000 0.000 0.222 208 S C 1.144 175.680 174.600 -0.105 0.000 0.985 208 S CA 0.654 58.653 58.200 -0.336 0.000 0.921 208 S CB -0.013 62.878 63.200 -0.515 0.000 0.772 208 S HN 0.623 nan 8.310 nan 0.000 0.529 209 Q N 0.811 120.566 119.800 -0.074 0.000 2.182 209 Q HA 0.363 4.703 4.340 0.000 0.000 0.305 209 Q C 0.200 176.207 176.000 0.011 0.000 0.880 209 Q CA -0.231 55.558 55.803 -0.023 0.000 1.131 209 Q CB 0.722 29.429 28.738 -0.052 0.000 1.237 209 Q HN 0.648 nan 8.270 nan 0.000 0.447 210 G N 1.783 110.604 108.800 0.034 0.000 2.369 210 G HA2 -0.256 3.704 3.960 0.000 0.000 0.286 210 G HA3 -0.256 3.704 3.960 0.000 0.000 0.286 210 G C -0.392 174.535 174.900 0.045 0.000 0.938 210 G CA 0.511 45.639 45.100 0.047 0.000 1.271 210 G HN 0.331 nan 8.290 nan 0.000 0.488 211 L N -0.044 121.211 121.223 0.053 0.000 2.464 211 L HA 0.501 4.841 4.340 0.000 0.000 0.266 211 L C 0.527 177.447 176.870 0.083 0.000 0.965 211 L CA -1.125 53.763 54.840 0.080 0.000 0.833 211 L CB 1.984 44.133 42.059 0.151 0.000 1.296 211 L HN 0.253 nan 8.230 nan 0.000 0.405 212 R N 1.921 122.452 120.500 0.053 0.000 2.410 212 R HA 0.806 5.146 4.340 0.000 0.000 0.288 212 R C -0.452 175.891 176.300 0.070 0.000 1.051 212 R CA -0.342 55.783 56.100 0.042 0.000 1.021 212 R CB 1.584 31.883 30.300 -0.001 0.000 1.032 212 R HN 0.694 nan 8.270 nan 0.000 0.481 213 A N 1.025 123.890 122.820 0.075 0.000 2.594 213 A HA 0.782 5.102 4.320 0.000 0.000 0.295 213 A C -1.001 176.613 177.584 0.049 0.000 1.071 213 A CA -0.513 51.580 52.037 0.093 0.000 0.685 213 A CB 2.242 21.320 19.000 0.130 0.000 1.285 213 A HN 0.762 nan 8.150 nan 0.000 0.405 214 G N 0.169 108.993 108.800 0.039 0.000 2.694 214 G HA2 0.657 4.617 3.960 0.000 0.000 0.290 214 G HA3 0.657 4.617 3.960 0.000 0.000 0.290 214 G C -1.286 173.624 174.900 0.017 0.000 1.386 214 G CA -0.485 44.627 45.100 0.019 0.000 0.872 214 G HN 0.653 nan 8.290 nan 0.000 0.475 215 M N 0.925 120.530 119.600 0.009 0.000 2.378 215 M HA 0.528 5.008 4.480 0.000 0.000 0.289 215 M C -1.701 174.600 176.300 0.002 0.000 1.136 215 M CA -0.882 54.421 55.300 0.004 0.000 0.917 215 M CB 2.276 34.874 32.600 -0.003 0.000 1.669 215 M HN 0.490 nan 8.290 nan 0.000 0.461 216 V N 3.566 123.481 119.914 0.002 0.000 2.532 216 V HA 0.838 4.958 4.120 0.000 0.000 0.294 216 V C -0.769 175.328 176.094 0.005 0.000 1.036 216 V CA -0.108 62.195 62.300 0.005 0.000 0.876 216 V CB 1.405 33.231 31.823 0.005 0.000 1.012 216 V HN 1.024 nan 8.190 nan 0.000 0.432 217 A N 4.638 127.461 122.820 0.006 0.000 2.580 217 A HA 1.034 5.354 4.320 0.000 0.000 0.275 217 A C 0.381 177.975 177.584 0.016 0.000 1.321 217 A CA -0.305 51.735 52.037 0.005 0.000 0.924 217 A CB 1.505 20.502 19.000 -0.005 0.000 1.512 217 A HN 1.812 nan 8.150 nan 0.000 0.492 218 G N -0.941 107.869 108.800 0.015 0.000 2.575 218 G HA2 0.509 4.469 3.960 0.000 0.000 0.279 218 G HA3 0.509 4.469 3.960 0.000 0.000 0.279 218 G C -1.024 173.889 174.900 0.022 0.000 1.460 218 G CA -0.328 44.789 45.100 0.028 0.000 1.214 218 G HN 0.808 nan 8.290 nan 0.000 0.582 219 V N 4.042 123.969 119.914 0.022 0.000 2.441 219 V HA 0.008 4.129 4.120 0.000 0.000 0.279 219 V C 1.565 177.671 176.094 0.021 0.000 0.990 219 V CA 0.632 62.939 62.300 0.012 0.000 1.116 219 V CB -0.299 31.524 31.823 0.000 0.000 0.977 219 V HN 0.749 nan 8.190 nan 0.000 0.470 220 I N 3.338 123.918 120.570 0.017 0.000 3.976 220 I HA 0.626 4.796 4.170 0.000 0.000 0.337 220 I C 0.133 176.261 176.117 0.019 0.000 1.359 220 I CA -0.003 61.309 61.300 0.020 0.000 1.098 220 I CB 0.970 38.981 38.000 0.017 0.000 1.027 220 I HN 0.432 nan 8.210 nan 0.000 0.394 221 V N 0.765 120.688 119.914 0.015 0.000 2.885 221 V HA 0.270 4.391 4.120 0.000 0.000 0.254 221 V C -2.220 173.881 176.094 0.012 0.000 1.772 221 V CA -0.565 61.744 62.300 0.016 0.000 0.915 221 V CB 1.897 33.733 31.823 0.020 0.000 1.342 221 V HN 0.455 nan 8.190 nan 0.000 0.459 222 N N 4.991 123.697 118.700 0.011 0.000 2.626 222 N HA 0.378 5.118 4.740 0.000 0.000 0.249 222 N C 1.211 176.732 175.510 0.019 0.000 1.021 222 N CA -0.168 52.887 53.050 0.008 0.000 0.886 222 N CB 1.244 39.728 38.487 -0.006 0.000 1.149 222 N HN 0.824 nan 8.380 nan 0.000 0.517 223 R N 0.790 121.307 120.500 0.028 0.000 2.133 223 R HA -0.146 4.195 4.340 0.000 0.000 0.247 223 R C 1.246 177.566 176.300 0.034 0.000 1.151 223 R CA 2.115 58.235 56.100 0.032 0.000 0.971 223 R CB -1.147 29.176 30.300 0.038 0.000 0.866 223 R HN 0.383 nan 8.270 nan 0.000 0.447 224 T N -1.690 112.886 114.554 0.037 0.000 3.509 224 T HA 0.093 4.443 4.350 0.000 0.000 0.250 224 T C -0.008 174.710 174.700 0.029 0.000 1.076 224 T CA -0.249 61.873 62.100 0.037 0.000 0.966 224 T CB -0.167 68.728 68.868 0.044 0.000 1.046 224 T HN 0.409 nan 8.240 nan 0.000 0.591 225 Q N -0.120 119.695 119.800 0.025 0.000 2.345 225 Q HA 0.337 4.677 4.340 0.000 0.000 0.275 225 Q C 0.345 176.357 176.000 0.020 0.000 1.063 225 Q CA -0.937 54.879 55.803 0.022 0.000 0.819 225 Q CB 2.159 30.908 28.738 0.018 0.000 1.356 225 Q HN 0.095 nan 8.270 nan 0.000 0.418 226 Q N 1.138 120.949 119.800 0.019 0.000 1.800 226 Q HA -0.180 4.160 4.340 0.000 0.000 0.289 226 Q C -0.281 175.729 176.000 0.017 0.000 1.015 226 Q CA 1.375 57.189 55.803 0.018 0.000 0.890 226 Q CB -0.084 28.663 28.738 0.016 0.000 0.958 226 Q HN 0.604 nan 8.270 nan 0.000 0.416 227 E N 1.623 121.832 120.200 0.016 0.000 3.557 227 E HA -0.183 4.167 4.350 0.000 0.000 0.264 227 E C -0.043 176.567 176.600 0.016 0.000 0.847 227 E CA -0.166 56.243 56.400 0.016 0.000 0.966 227 E CB 0.007 29.717 29.700 0.016 0.000 0.905 227 E HN 0.221 nan 8.360 nan 0.000 0.567 228 I N 4.024 124.603 120.570 0.016 0.000 2.532 228 I HA 0.383 4.553 4.170 0.000 0.000 0.292 228 I C -1.620 174.507 176.117 0.017 0.000 1.014 228 I CA -1.806 59.504 61.300 0.017 0.000 1.340 228 I CB 0.239 38.249 38.000 0.016 0.000 1.422 228 I HN 0.361 nan 8.210 nan 0.000 0.528 229 P HA 0.099 nan 4.420 nan 0.000 0.286 229 P C -0.845 176.465 177.300 0.017 0.000 1.278 229 P CA -0.276 62.835 63.100 0.018 0.000 0.785 229 P CB 0.540 32.252 31.700 0.019 0.000 1.269 230 N N -2.623 116.087 118.700 0.017 0.000 2.264 230 N HA 0.267 5.007 4.740 0.000 0.000 0.288 230 N C 0.623 176.141 175.510 0.013 0.000 1.094 230 N CA -0.058 53.001 53.050 0.015 0.000 0.817 230 N CB 2.201 40.697 38.487 0.016 0.000 1.604 230 N HN 0.331 nan 8.380 nan 0.000 0.473 231 A N 2.628 125.454 122.820 0.010 0.000 1.852 231 A HA -0.228 4.092 4.320 0.000 0.000 0.217 231 A C 1.718 179.304 177.584 0.004 0.000 1.215 231 A CA 2.167 54.208 52.037 0.007 0.000 0.641 231 A CB -0.926 18.078 19.000 0.006 0.000 0.838 231 A HN 0.820 nan 8.150 nan 0.000 0.450 232 E N -0.596 119.606 120.200 0.004 0.000 2.058 232 E HA -0.130 4.220 4.350 0.000 0.000 0.194 232 E C 2.162 178.763 176.600 0.003 0.000 0.997 232 E CA 2.027 58.428 56.400 0.001 0.000 0.801 232 E CB -0.839 28.864 29.700 0.005 0.000 0.746 232 E HN 0.580 nan 8.360 nan 0.000 0.450 233 T N 0.608 115.171 114.554 0.015 0.000 2.653 233 T HA -0.244 4.106 4.350 0.000 0.000 0.268 233 T C 1.958 176.669 174.700 0.019 0.000 1.035 233 T CA 2.091 64.208 62.100 0.029 0.000 1.154 233 T CB -0.303 68.584 68.868 0.032 0.000 0.862 233 T HN 0.203 nan 8.240 nan 0.000 0.441 234 M N 0.644 120.251 119.600 0.010 0.000 2.086 234 M HA -0.120 4.360 4.480 0.000 0.000 0.261 234 M C 2.426 178.715 176.300 -0.019 0.000 1.067 234 M CA 1.701 57.003 55.300 0.003 0.000 1.116 234 M CB -0.407 32.197 32.600 0.007 0.000 1.348 234 M HN 0.185 nan 8.290 nan 0.000 0.407 235 K N 0.688 121.073 120.400 -0.024 0.000 2.001 235 K HA -0.254 4.066 4.320 0.000 0.000 0.214 235 K C 1.845 178.393 176.600 -0.086 0.000 1.050 235 K CA 2.060 58.321 56.287 -0.043 0.000 0.934 235 K CB -0.159 32.321 32.500 -0.033 0.000 0.718 235 K HN 0.443 nan 8.250 nan 0.000 0.443 236 Q N -0.008 119.732 119.800 -0.100 0.000 1.990 236 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 236 Q C 2.260 178.028 176.000 -0.387 0.000 0.980 236 Q CA 2.141 57.813 55.803 -0.218 0.000 0.832 236 Q CB -0.488 28.172 28.738 -0.131 0.000 0.897 236 Q HN 0.361 nan 8.270 nan 0.000 0.427 237 T N 1.583 116.037 114.554 -0.167 0.000 2.649 237 T HA -0.258 4.092 4.350 0.000 0.000 0.268 237 T C 1.661 176.312 174.700 -0.082 0.000 1.036 237 T CA 1.615 63.713 62.100 -0.003 0.000 1.157 237 T CB -0.349 68.579 68.868 0.100 0.000 0.861 237 T HN 0.279 nan 8.240 nan 0.000 0.445 238 E N 0.678 120.829 120.200 -0.083 0.000 2.147 238 E HA -0.144 4.206 4.350 0.000 0.000 0.199 238 E C 2.383 178.927 176.600 -0.092 0.000 1.005 238 E CA 1.297 57.659 56.400 -0.063 0.000 0.810 238 E CB -0.215 29.451 29.700 -0.056 0.000 0.736 238 E HN 0.446 nan 8.360 nan 0.000 0.460 239 S N -0.474 115.115 115.700 -0.184 0.000 2.461 239 S HA -0.064 4.406 4.470 0.000 0.000 0.228 239 S C 1.527 176.045 174.600 -0.137 0.000 1.005 239 S CA 0.169 58.263 58.200 -0.177 0.000 0.942 239 S CB -0.155 62.917 63.200 -0.212 0.000 0.776 239 S HN 0.352 nan 8.310 nan 0.000 0.514 240 H N 1.558 120.621 119.070 -0.012 0.000 2.387 240 H HA 0.115 4.671 4.556 0.000 0.000 0.299 240 H C 2.367 177.688 175.328 -0.012 0.000 1.090 240 H CA 1.182 57.224 56.048 -0.011 0.000 1.332 240 H CB -0.567 29.191 29.762 -0.006 0.000 1.386 240 H HN 0.441 nan 8.280 nan 0.000 0.516 241 A N 0.660 123.530 122.820 0.083 0.000 1.968 241 A HA -0.044 4.277 4.320 0.000 0.000 0.217 241 A C 2.765 180.357 177.584 0.013 0.000 1.169 241 A CA 1.062 53.124 52.037 0.042 0.000 0.638 241 A CB -0.596 18.419 19.000 0.025 0.000 0.812 241 A HN 0.186 nan 8.150 nan 0.000 0.446 242 V N 0.535 120.445 119.914 -0.007 0.000 2.223 242 V HA -0.312 3.808 4.120 0.000 0.000 0.244 242 V C 2.475 178.561 176.094 -0.013 0.000 1.045 242 V CA 2.447 64.733 62.300 -0.023 0.000 1.000 242 V CB -0.844 30.951 31.823 -0.046 0.000 0.635 242 V HN 0.694 nan 8.190 nan 0.000 0.445 243 K N -0.173 120.226 120.400 -0.001 0.000 1.988 243 K HA -0.243 4.077 4.320 0.000 0.000 0.221 243 K C 2.115 178.719 176.600 0.006 0.000 1.053 243 K CA 2.359 58.650 56.287 0.007 0.000 0.959 243 K CB -0.368 32.151 32.500 0.032 0.000 0.728 243 K HN 0.230 nan 8.250 nan 0.000 0.447 244 I N 1.017 121.598 120.570 0.019 0.000 2.805 244 I HA -0.388 3.782 4.170 0.000 0.000 0.209 244 I C 2.464 178.578 176.117 -0.004 0.000 0.894 244 I CA 1.729 63.034 61.300 0.009 0.000 1.196 244 I CB -1.642 36.368 38.000 0.017 0.000 0.913 244 I HN 0.295 nan 8.210 nan 0.000 0.358 245 V N 0.678 120.588 119.914 -0.005 0.000 2.255 245 V HA -0.259 3.861 4.120 0.000 0.000 0.247 245 V C 2.630 178.713 176.094 -0.019 0.000 1.051 245 V CA 2.199 64.492 62.300 -0.013 0.000 1.018 245 V CB -0.330 31.487 31.823 -0.011 0.000 0.641 245 V HN 0.290 nan 8.190 nan 0.000 0.445 246 V N 0.067 119.970 119.914 -0.019 0.000 2.250 246 V HA -0.326 3.794 4.120 0.000 0.000 0.253 246 V C 2.594 178.675 176.094 -0.022 0.000 1.065 246 V CA 2.678 64.964 62.300 -0.023 0.000 1.039 246 V CB -1.021 30.787 31.823 -0.026 0.000 0.647 246 V HN 0.674 nan 8.190 nan 0.000 0.446 247 E N 0.041 120.230 120.200 -0.018 0.000 2.150 247 E HA -0.100 4.250 4.350 0.000 0.000 0.193 247 E C 2.091 178.677 176.600 -0.024 0.000 0.985 247 E CA 1.345 57.734 56.400 -0.018 0.000 0.814 247 E CB -0.421 29.271 29.700 -0.013 0.000 0.752 247 E HN 0.574 nan 8.360 nan 0.000 0.466 248 A N 0.552 123.356 122.820 -0.026 0.000 1.897 248 A HA 0.084 4.404 4.320 0.000 0.000 0.215 248 A C 2.417 179.978 177.584 -0.039 0.000 1.181 248 A CA 1.507 53.523 52.037 -0.034 0.000 0.620 248 A CB -0.918 18.061 19.000 -0.034 0.000 0.821 248 A HN 0.323 nan 8.150 nan 0.000 0.443 249 A N 0.496 123.294 122.820 -0.036 0.000 2.009 249 A HA -0.279 4.041 4.320 0.000 0.000 0.222 249 A C 2.173 179.732 177.584 -0.042 0.000 1.175 249 A CA 1.871 53.883 52.037 -0.041 0.000 0.651 249 A CB -0.603 18.374 19.000 -0.038 0.000 0.815 249 A HN 0.625 nan 8.150 nan 0.000 0.459 250 R N -0.682 119.797 120.500 -0.035 0.000 2.103 250 R HA -0.166 4.174 4.340 0.000 0.000 0.242 250 R C 2.353 178.632 176.300 -0.036 0.000 1.142 250 R CA 1.673 57.753 56.100 -0.032 0.000 0.960 250 R CB -0.408 29.876 30.300 -0.027 0.000 0.858 250 R HN 0.570 nan 8.270 nan 0.000 0.439 251 R N 0.828 121.303 120.500 -0.040 0.000 2.092 251 R HA -0.028 4.312 4.340 0.000 0.000 0.231 251 R C 2.234 178.504 176.300 -0.050 0.000 1.119 251 R CA 0.978 57.051 56.100 -0.045 0.000 0.970 251 R CB -0.377 29.892 30.300 -0.051 0.000 0.864 251 R HN 0.243 nan 8.270 nan 0.000 0.440 252 L N 1.223 122.413 121.223 -0.055 0.000 2.551 252 L HA -0.006 4.334 4.340 0.000 0.000 0.228 252 L C 1.042 177.877 176.870 -0.058 0.000 1.153 252 L CA 0.301 55.104 54.840 -0.061 0.000 0.851 252 L CB -0.456 41.563 42.059 -0.066 0.000 0.959 252 L HN 0.065 nan 8.230 nan 0.000 0.451 253 L N 0.000 121.193 121.223 -0.050 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 253 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502