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 3ch8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPELGFSISG GVGGRGNPFR PDDDGIFVTR VQPEGPASKL LQPGDKIIQA DATA SEQUENCE NGYSFINIEH GQAVSLLKTF QNTVELIIVR EXXXGAKQEI RVRVEKDGGS DATA SEQUENCE GGVSSVPTNL EVVAATPTSL LISWDAYREL PVSYYRITYG ETGGNSPVQE DATA SEQUENCE FTVPGSKSTA TISGLKPGVD YTITVYAHYN YHYYSSPISI NYR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 P HA 0.023 nan 4.420 nan 0.000 0.262 2 P C -0.282 177.008 177.300 -0.017 0.000 1.151 2 P CA 0.864 63.962 63.100 -0.004 0.000 0.757 2 P CB 0.336 32.040 31.700 0.006 0.000 0.754 3 E N 1.707 121.894 120.200 -0.021 0.000 2.312 3 E HA 0.260 4.631 4.350 0.035 0.000 0.267 3 E C 0.568 177.143 176.600 -0.042 0.000 0.894 3 E CA -0.846 55.525 56.400 -0.048 0.000 0.773 3 E CB 1.665 31.334 29.700 -0.052 0.000 1.241 3 E HN 0.254 nan 8.360 nan 0.000 0.432 4 L N 0.642 121.804 121.223 -0.103 0.000 2.307 4 L HA 0.158 4.519 4.340 0.035 0.000 0.211 4 L C 1.165 178.042 176.870 0.012 0.000 1.099 4 L CA 0.855 55.658 54.840 -0.062 0.000 0.816 4 L CB 0.071 41.998 42.059 -0.221 0.000 0.952 4 L HN 0.973 nan 8.230 nan 0.000 0.455 5 G N 0.489 109.246 108.800 -0.070 0.000 2.140 5 G HA2 -0.271 3.710 3.960 0.035 0.000 0.211 5 G HA3 -0.271 3.710 3.960 0.035 0.000 0.211 5 G C -0.101 174.899 174.900 0.167 0.000 1.013 5 G CA 0.120 45.250 45.100 0.050 0.000 0.705 5 G HN 0.310 nan 8.290 nan 0.000 0.508 6 F N -0.750 119.222 119.950 0.036 0.000 2.662 6 F HA 0.870 5.416 4.527 0.031 0.000 0.312 6 F C -0.182 175.655 175.800 0.063 0.000 1.113 6 F CA -1.135 56.894 58.000 0.047 0.000 0.951 6 F CB 0.981 40.004 39.000 0.038 0.000 1.344 6 F HN 0.612 nan 8.300 nan 0.000 0.462 7 S N 1.612 117.501 115.700 0.315 0.000 2.621 7 S HA 0.902 5.393 4.470 0.035 0.000 0.302 7 S C -0.721 174.108 174.600 0.381 0.000 1.093 7 S CA -0.622 57.714 58.200 0.226 0.000 1.017 7 S CB 1.683 64.991 63.200 0.181 0.000 1.077 7 S HN 1.060 nan 8.310 nan 0.000 0.517 8 I N -0.358 120.401 120.570 0.314 0.000 2.646 8 I HA 0.827 5.018 4.170 0.035 0.000 0.299 8 I C -0.373 175.994 176.117 0.416 0.000 1.036 8 I CA -0.889 60.636 61.300 0.374 0.000 1.074 8 I CB 2.348 40.546 38.000 0.331 0.000 1.258 8 I HN 0.786 nan 8.210 nan 0.000 0.430 9 S N 2.678 118.634 115.700 0.428 0.000 2.671 9 S HA 1.045 5.536 4.470 0.035 0.000 0.299 9 S C 0.042 174.901 174.600 0.432 0.000 1.116 9 S CA -0.254 58.161 58.200 0.358 0.000 0.912 9 S CB 1.477 64.809 63.200 0.220 0.000 1.130 9 S HN 2.004 nan 8.310 nan 0.000 0.501 10 G N -0.629 108.359 108.800 0.313 0.000 2.428 10 G HA2 0.473 4.454 3.960 0.035 0.000 0.202 10 G HA3 0.473 4.454 3.960 0.035 0.000 0.202 10 G C 0.147 175.214 174.900 0.278 0.000 1.247 10 G CA -0.109 45.178 45.100 0.312 0.000 1.020 10 G HN 2.776 nan 8.290 nan 0.000 0.529 11 G N -2.701 106.232 108.800 0.222 0.000 2.576 11 G HA2 0.400 4.381 3.960 0.035 0.000 0.686 11 G HA3 0.400 4.381 3.960 0.035 0.000 0.686 11 G C -0.286 174.673 174.900 0.099 0.000 1.242 11 G CA 0.290 45.476 45.100 0.143 0.000 0.819 11 G HN 1.925 nan 8.290 nan 0.000 0.655 12 V N 1.907 121.858 119.914 0.061 0.000 2.540 12 V HA 0.391 4.532 4.120 0.035 0.000 0.297 12 V C 2.047 178.162 176.094 0.035 0.000 1.024 12 V CA 2.040 64.367 62.300 0.045 0.000 1.105 12 V CB 0.669 32.507 31.823 0.026 0.000 0.938 12 V HN 2.763 nan 8.190 nan 0.000 0.482 13 G N 3.665 112.484 108.800 0.031 0.000 2.180 13 G HA2 -0.199 3.782 3.960 0.035 0.000 0.263 13 G HA3 -0.199 3.782 3.960 0.035 0.000 0.263 13 G C 0.598 175.505 174.900 0.011 0.000 0.989 13 G CA 0.349 45.461 45.100 0.019 0.000 0.692 13 G HN 1.324 nan 8.290 nan 0.000 0.526 14 G N -1.230 107.583 108.800 0.022 0.000 2.508 14 G HA2 0.532 4.513 3.960 0.035 0.000 0.278 14 G HA3 0.532 4.513 3.960 0.035 0.000 0.278 14 G C 0.642 175.522 174.900 -0.034 0.000 1.389 14 G CA -0.485 44.607 45.100 -0.012 0.000 1.050 14 G HN 0.375 nan 8.290 nan 0.000 0.522 15 R N -0.297 120.142 120.500 -0.100 0.000 2.515 15 R HA 0.367 4.728 4.340 0.035 0.000 0.294 15 R C 1.037 177.346 176.300 0.015 0.000 1.021 15 R CA 0.469 56.529 56.100 -0.067 0.000 1.081 15 R CB 0.073 30.201 30.300 -0.286 0.000 1.263 15 R HN 0.974 nan 8.270 nan 0.000 0.557 16 G N 2.063 110.885 108.800 0.038 0.000 2.741 16 G HA2 -0.286 3.695 3.960 0.035 0.000 0.222 16 G HA3 -0.286 3.695 3.960 0.035 0.000 0.222 16 G C -0.961 173.954 174.900 0.025 0.000 1.364 16 G CA -0.300 44.839 45.100 0.065 0.000 0.866 16 G HN 0.486 nan 8.290 nan 0.000 0.555 17 N N -0.674 117.991 118.700 -0.058 0.000 2.504 17 N HA 0.494 5.255 4.740 0.035 0.000 0.268 17 N C -2.796 172.350 175.510 -0.607 0.000 1.184 17 N CA -1.263 51.624 53.050 -0.272 0.000 0.875 17 N CB 2.797 41.140 38.487 -0.240 0.000 1.630 17 N HN 0.421 nan 8.380 nan 0.000 0.486 18 P HA 0.205 nan 4.420 nan 0.000 0.255 18 P C 0.032 176.746 177.300 -0.978 0.000 1.301 18 P CA 0.161 62.346 63.100 -1.526 0.000 0.817 18 P CB -0.268 30.410 31.700 -1.705 0.000 1.259 19 F N 0.202 119.903 119.950 -0.416 0.000 2.480 19 F HA 0.269 4.814 4.527 0.030 0.000 0.280 19 F C 1.553 177.192 175.800 -0.268 0.000 1.002 19 F CA 0.025 57.832 58.000 -0.322 0.000 1.325 19 F CB 0.124 38.906 39.000 -0.365 0.000 1.134 19 F HN -0.350 nan 8.300 nan 0.000 0.646 20 R N 0.960 121.317 120.500 -0.238 0.000 2.547 20 R HA 0.253 4.614 4.340 0.035 0.000 0.280 20 R C -2.441 173.793 176.300 -0.110 0.000 1.630 20 R CA -1.355 54.679 56.100 -0.109 0.000 1.470 20 R CB 0.535 30.836 30.300 0.003 0.000 1.178 20 R HN 0.035 nan 8.270 nan 0.000 0.591 21 P HA -0.178 nan 4.420 nan 0.000 0.219 21 P C 0.791 178.114 177.300 0.039 0.000 1.146 21 P CA 1.221 64.329 63.100 0.012 0.000 0.808 21 P CB 0.252 32.000 31.700 0.080 0.000 0.779 22 D N -1.956 118.473 120.400 0.048 0.000 2.317 22 D HA -0.076 4.585 4.640 0.035 0.000 0.211 22 D C 0.305 176.661 176.300 0.093 0.000 0.966 22 D CA 0.565 54.603 54.000 0.064 0.000 0.876 22 D CB -0.391 40.445 40.800 0.061 0.000 0.927 22 D HN 0.128 nan 8.370 nan 0.000 0.519 23 D N 1.522 121.997 120.400 0.126 0.000 2.329 23 D HA 0.028 4.689 4.640 0.035 0.000 0.232 23 D C 0.459 176.926 176.300 0.278 0.000 1.088 23 D CA -0.452 53.679 54.000 0.218 0.000 0.835 23 D CB 1.547 42.556 40.800 0.348 0.000 1.078 23 D HN -0.076 nan 8.370 nan 0.000 0.495 24 D N 2.336 122.869 120.400 0.221 0.000 2.347 24 D HA 0.026 4.687 4.640 0.035 0.000 0.215 24 D C 1.240 177.705 176.300 0.276 0.000 0.976 24 D CA -0.226 53.899 54.000 0.209 0.000 0.884 24 D CB -0.555 40.322 40.800 0.129 0.000 0.915 24 D HN 0.418 nan 8.370 nan 0.000 0.526 25 G N 0.682 109.658 108.800 0.293 0.000 3.483 25 G HA2 0.043 4.024 3.960 0.035 0.000 0.255 25 G HA3 0.043 4.024 3.960 0.035 0.000 0.255 25 G C 0.124 175.140 174.900 0.193 0.000 1.284 25 G CA -0.288 44.898 45.100 0.144 0.000 0.913 25 G HN 0.203 nan 8.290 nan 0.000 0.633 26 I N 0.639 121.206 120.570 -0.006 0.000 2.304 26 I HA 0.331 4.522 4.170 0.035 0.000 0.291 26 I C -0.585 175.464 176.117 -0.114 0.000 1.018 26 I CA -0.300 61.069 61.300 0.115 0.000 1.260 26 I CB 0.490 38.629 38.000 0.231 0.000 1.390 26 I HN 0.126 nan 8.210 nan 0.000 0.475 27 F N 5.119 125.191 119.950 0.204 0.000 2.482 27 F HA 0.380 4.917 4.527 0.017 0.000 0.331 27 F C 0.429 176.324 175.800 0.159 0.000 1.115 27 F CA -0.945 57.146 58.000 0.152 0.000 0.955 27 F CB 1.621 40.784 39.000 0.271 0.000 1.136 27 F HN 0.030 nan 8.300 nan 0.000 0.452 28 V N 3.570 123.566 119.914 0.138 0.000 2.540 28 V HA 0.028 4.169 4.120 0.035 0.000 0.297 28 V C 0.429 176.630 176.094 0.177 0.000 1.024 28 V CA 0.905 63.257 62.300 0.088 0.000 1.105 28 V CB 0.494 32.193 31.823 -0.207 0.000 0.938 28 V HN 1.036 nan 8.190 nan 0.000 0.482 29 T N 4.481 119.232 114.554 0.327 0.000 3.311 29 T HA 0.232 4.604 4.350 0.035 0.000 0.239 29 T C 0.681 175.570 174.700 0.315 0.000 0.976 29 T CA 0.015 62.388 62.100 0.455 0.000 1.283 29 T CB 0.236 69.367 68.868 0.438 0.000 1.113 29 T HN 0.515 nan 8.240 nan 0.000 0.392 30 R N 1.040 121.693 120.500 0.254 0.000 2.532 30 R HA 0.726 5.087 4.340 0.035 0.000 0.295 30 R C -1.473 174.948 176.300 0.201 0.000 0.968 30 R CA -0.429 55.786 56.100 0.193 0.000 0.916 30 R CB 2.035 32.432 30.300 0.162 0.000 1.124 30 R HN 0.087 nan 8.270 nan 0.000 0.463 31 V N 2.441 122.446 119.914 0.152 0.000 2.540 31 V HA 0.211 4.352 4.120 0.035 0.000 0.302 31 V C -0.267 175.897 176.094 0.116 0.000 1.035 31 V CA -0.846 61.545 62.300 0.152 0.000 0.873 31 V CB 1.756 33.633 31.823 0.090 0.000 0.992 31 V HN 0.682 nan 8.190 nan 0.000 0.428 32 Q N 5.237 125.108 119.800 0.119 0.000 2.295 32 Q HA 0.236 4.597 4.340 0.035 0.000 0.259 32 Q C -1.673 174.368 176.000 0.067 0.000 0.976 32 Q CA -1.622 54.232 55.803 0.085 0.000 0.923 32 Q CB 1.751 30.534 28.738 0.075 0.000 1.185 32 Q HN 0.452 nan 8.270 nan 0.000 0.410 33 P HA -0.181 nan 4.420 nan 0.000 0.217 33 P C 0.010 177.332 177.300 0.036 0.000 1.148 33 P CA 1.395 64.520 63.100 0.042 0.000 0.834 33 P CB 0.320 32.043 31.700 0.039 0.000 0.783 34 E N -1.622 118.600 120.200 0.037 0.000 2.660 34 E HA 0.261 4.632 4.350 0.035 0.000 0.216 34 E C 0.739 177.359 176.600 0.034 0.000 0.986 34 E CA -0.315 56.103 56.400 0.031 0.000 1.037 34 E CB -0.007 29.709 29.700 0.026 0.000 1.041 34 E HN 0.044 nan 8.360 nan 0.000 0.480 35 G N 0.465 109.292 108.800 0.045 0.000 2.535 35 G HA2 0.233 4.214 3.960 0.035 0.000 0.303 35 G HA3 0.233 4.214 3.960 0.035 0.000 0.303 35 G C -1.706 173.229 174.900 0.057 0.000 1.237 35 G CA -1.210 43.921 45.100 0.051 0.000 0.986 35 G HN -0.081 nan 8.290 nan 0.000 0.494 36 P HA -0.090 nan 4.420 nan 0.000 0.217 36 P C 1.440 178.786 177.300 0.076 0.000 1.148 36 P CA 2.029 65.169 63.100 0.066 0.000 0.828 36 P CB 0.255 32.002 31.700 0.078 0.000 0.783 37 A N -0.958 121.929 122.820 0.110 0.000 2.348 37 A HA 0.093 4.434 4.320 0.035 0.000 0.224 37 A C 2.080 179.683 177.584 0.033 0.000 1.227 37 A CA 0.675 52.764 52.037 0.086 0.000 0.885 37 A CB -0.901 18.207 19.000 0.180 0.000 0.933 37 A HN 0.252 nan 8.150 nan 0.000 0.506 38 S N 0.554 116.279 115.700 0.041 0.000 2.423 38 S HA -0.079 4.412 4.470 0.035 0.000 0.231 38 S C 1.224 175.826 174.600 0.004 0.000 1.014 38 S CA 1.003 59.218 58.200 0.026 0.000 0.965 38 S CB -0.145 63.075 63.200 0.034 0.000 0.785 38 S HN 0.396 nan 8.310 nan 0.000 0.495 39 K N 0.786 121.186 120.400 -0.001 0.000 2.397 39 K HA 0.452 4.793 4.320 0.035 0.000 0.202 39 K C 0.800 177.385 176.600 -0.025 0.000 1.022 39 K CA 0.017 56.298 56.287 -0.011 0.000 1.141 39 K CB 0.042 32.539 32.500 -0.006 0.000 0.857 39 K HN 0.439 nan 8.250 nan 0.000 0.514 40 L N -0.720 120.482 121.223 -0.036 0.000 2.746 40 L HA 0.291 4.653 4.340 0.035 0.000 0.230 40 L C 0.376 177.189 176.870 -0.095 0.000 1.034 40 L CA 0.012 54.818 54.840 -0.057 0.000 0.922 40 L CB 0.351 42.380 42.059 -0.050 0.000 1.496 40 L HN -0.058 nan 8.230 nan 0.000 0.498 41 L N 0.881 122.031 121.223 -0.122 0.000 2.334 41 L HA 0.472 4.833 4.340 0.035 0.000 0.272 41 L C -0.789 175.994 176.870 -0.146 0.000 1.020 41 L CA -0.497 54.229 54.840 -0.190 0.000 0.812 41 L CB 1.801 43.651 42.059 -0.348 0.000 1.264 41 L HN 0.136 nan 8.230 nan 0.000 0.439 42 Q N 0.961 120.665 119.800 -0.160 0.000 2.433 42 Q HA 0.535 4.896 4.340 0.035 0.000 0.279 42 Q C -2.724 173.167 176.000 -0.182 0.000 1.105 42 Q CA -2.450 53.274 55.803 -0.131 0.000 0.815 42 Q CB 1.509 30.183 28.738 -0.107 0.000 1.403 42 Q HN 0.242 nan 8.270 nan 0.000 0.435 43 P HA -0.071 nan 4.420 nan 0.000 0.260 43 P C 0.616 177.526 177.300 -0.650 0.000 1.172 43 P CA 2.046 64.993 63.100 -0.255 0.000 0.760 43 P CB 0.147 31.837 31.700 -0.016 0.000 0.773 44 G N 2.270 110.265 108.800 -1.340 0.000 2.194 44 G HA2 -0.195 3.786 3.960 0.035 0.000 0.236 44 G HA3 -0.195 3.786 3.960 0.035 0.000 0.236 44 G C -0.088 174.618 174.900 -0.323 0.000 0.987 44 G CA -0.392 43.928 45.100 -1.300 0.000 0.635 44 G HN 0.494 nan 8.290 nan 0.000 0.520 45 D N 1.187 121.417 120.400 -0.283 0.000 2.382 45 D HA 0.378 5.039 4.640 0.035 0.000 0.259 45 D C 0.620 176.793 176.300 -0.211 0.000 1.224 45 D CA 0.394 54.278 54.000 -0.194 0.000 0.894 45 D CB 1.041 41.703 40.800 -0.230 0.000 1.127 45 D HN 0.527 nan 8.370 nan 0.000 0.487 46 K N 3.546 123.772 120.400 -0.289 0.000 2.276 46 K HA 0.270 4.611 4.320 0.035 0.000 0.285 46 K C -0.282 176.121 176.600 -0.330 0.000 1.062 46 K CA -0.494 55.444 56.287 -0.581 0.000 0.918 46 K CB 0.416 32.503 32.500 -0.688 0.000 1.055 46 K HN 0.379 nan 8.250 nan 0.000 0.477 47 I N 7.399 127.814 120.570 -0.258 0.000 2.396 47 I HA 0.074 4.265 4.170 0.035 0.000 0.289 47 I C 1.134 177.202 176.117 -0.081 0.000 1.056 47 I CA -0.150 61.051 61.300 -0.166 0.000 1.365 47 I CB 0.733 38.649 38.000 -0.141 0.000 1.407 47 I HN 0.724 nan 8.210 nan 0.000 0.509 48 I N 2.261 122.778 120.570 -0.088 0.000 4.070 48 I HA 0.333 4.524 4.170 0.035 0.000 0.328 48 I C 0.435 176.575 176.117 0.039 0.000 1.298 48 I CA 0.071 61.373 61.300 0.003 0.000 1.173 48 I CB 0.369 38.357 38.000 -0.021 0.000 1.051 48 I HN 0.608 nan 8.210 nan 0.000 0.409 49 Q N 1.590 121.339 119.800 -0.085 0.000 2.386 49 Q HA 0.750 5.111 4.340 0.035 0.000 0.274 49 Q C -2.038 173.801 176.000 -0.269 0.000 1.011 49 Q CA -0.681 55.075 55.803 -0.078 0.000 0.867 49 Q CB 2.718 31.436 28.738 -0.035 0.000 1.409 49 Q HN 0.383 nan 8.270 nan 0.000 0.395 50 A N 3.042 125.709 122.820 -0.255 0.000 2.381 50 A HA 0.584 4.925 4.320 0.035 0.000 0.299 50 A C -0.697 176.854 177.584 -0.056 0.000 1.049 50 A CA -0.476 51.428 52.037 -0.222 0.000 0.715 50 A CB 0.908 19.679 19.000 -0.382 0.000 1.222 50 A HN 0.887 nan 8.150 nan 0.000 0.428 51 N N 1.038 119.587 118.700 -0.251 0.000 2.716 51 N HA -0.212 4.549 4.740 0.035 0.000 0.250 51 N C 1.131 176.601 175.510 -0.066 0.000 1.033 51 N CA 2.870 55.734 53.050 -0.311 0.000 0.727 51 N CB -1.026 36.911 38.487 -0.917 0.000 0.950 51 N HN 2.214 nan 8.380 nan 0.000 0.541 52 G N -2.627 106.132 108.800 -0.068 0.000 2.234 52 G HA2 -0.373 3.608 3.960 0.035 0.000 0.260 52 G HA3 -0.373 3.608 3.960 0.035 0.000 0.260 52 G C -0.079 174.741 174.900 -0.132 0.000 0.987 52 G CA 0.447 45.466 45.100 -0.135 0.000 0.625 52 G HN 0.488 nan 8.290 nan 0.000 0.532 53 Y N 1.573 121.941 120.300 0.113 0.000 2.327 53 Y HA 0.603 5.173 4.550 0.033 0.000 0.336 53 Y C 1.032 177.111 175.900 0.298 0.000 1.035 53 Y CA 0.002 58.241 58.100 0.233 0.000 1.165 53 Y CB 1.656 40.352 38.460 0.395 0.000 1.181 53 Y HN 0.125 nan 8.280 nan 0.000 0.494 54 S N 2.919 118.823 115.700 0.339 0.000 2.533 54 S HA 0.109 4.600 4.470 0.035 0.000 0.282 54 S C 0.231 175.114 174.600 0.472 0.000 1.304 54 S CA -0.332 58.048 58.200 0.300 0.000 1.063 54 S CB 0.068 63.361 63.200 0.156 0.000 0.881 54 S HN 0.555 nan 8.310 nan 0.000 0.493 55 F N 4.006 123.995 119.950 0.065 0.000 2.660 55 F HA 0.426 4.978 4.527 0.042 0.000 0.302 55 F C 0.539 176.347 175.800 0.014 0.000 1.103 55 F CA -0.759 57.266 58.000 0.041 0.000 1.340 55 F CB -0.185 38.832 39.000 0.028 0.000 1.048 55 F HN 0.465 nan 8.300 nan 0.000 0.551 56 I N 1.249 121.914 120.570 0.157 0.000 2.496 56 I HA 0.013 4.204 4.170 0.035 0.000 0.285 56 I C 0.335 176.481 176.117 0.049 0.000 1.080 56 I CA -0.075 61.273 61.300 0.081 0.000 1.404 56 I CB 0.253 38.291 38.000 0.063 0.000 1.403 56 I HN 0.183 nan 8.210 nan 0.000 0.539 57 N N 3.723 122.445 118.700 0.037 0.000 2.741 57 N HA -0.203 4.558 4.740 0.035 0.000 0.250 57 N C -0.446 175.060 175.510 -0.008 0.000 1.115 57 N CA 0.750 53.813 53.050 0.022 0.000 0.724 57 N CB -1.301 37.200 38.487 0.023 0.000 1.090 57 N HN 0.555 nan 8.380 nan 0.000 0.558 58 I N 0.557 121.101 120.570 -0.043 0.000 2.577 58 I HA 0.109 4.300 4.170 0.035 0.000 0.300 58 I C 0.712 176.773 176.117 -0.094 0.000 0.990 58 I CA -0.485 60.739 61.300 -0.126 0.000 1.283 58 I CB 1.019 38.826 38.000 -0.322 0.000 1.411 58 I HN -0.003 nan 8.210 nan 0.000 0.515 59 E N 4.204 124.345 120.200 -0.099 0.000 2.349 59 E HA 0.052 4.424 4.350 0.035 0.000 0.265 59 E C 0.586 177.150 176.600 -0.060 0.000 1.064 59 E CA -0.277 56.096 56.400 -0.045 0.000 0.886 59 E CB 0.807 30.484 29.700 -0.038 0.000 1.036 59 E HN 0.561 nan 8.360 nan 0.000 0.413 60 H N 2.928 121.955 119.070 -0.072 0.000 2.319 60 H HA -0.140 4.433 4.556 0.028 0.000 0.299 60 H C 1.792 177.068 175.328 -0.087 0.000 1.092 60 H CA 2.061 58.072 56.048 -0.061 0.000 1.302 60 H CB -0.006 29.735 29.762 -0.036 0.000 1.373 60 H HN 0.757 nan 8.280 nan 0.000 0.497 61 G N 0.134 108.936 108.800 0.003 0.000 2.446 61 G HA2 -0.325 3.656 3.960 0.035 0.000 0.217 61 G HA3 -0.325 3.656 3.960 0.035 0.000 0.217 61 G C 1.762 176.571 174.900 -0.152 0.000 1.168 61 G CA 0.892 45.959 45.100 -0.054 0.000 0.771 61 G HN 0.435 nan 8.290 nan 0.000 0.551 62 Q N -0.063 119.632 119.800 -0.175 0.000 2.030 62 Q HA -0.012 4.349 4.340 0.035 0.000 0.204 62 Q C 2.994 178.790 176.000 -0.340 0.000 0.986 62 Q CA 1.732 57.396 55.803 -0.231 0.000 0.843 62 Q CB -0.314 28.289 28.738 -0.226 0.000 0.904 62 Q HN 0.463 nan 8.270 nan 0.000 0.420 63 A N -0.408 122.148 122.820 -0.439 0.000 1.877 63 A HA -0.170 4.172 4.320 0.035 0.000 0.216 63 A C 2.253 179.698 177.584 -0.232 0.000 1.186 63 A CA 1.627 53.337 52.037 -0.544 0.000 0.620 63 A CB -0.879 17.812 19.000 -0.515 0.000 0.822 63 A HN 0.276 nan 8.150 nan 0.000 0.443 64 V N 0.877 120.617 119.914 -0.291 0.000 2.295 64 V HA -0.255 3.886 4.120 0.035 0.000 0.246 64 V C 3.043 179.016 176.094 -0.200 0.000 1.049 64 V CA 2.514 64.680 62.300 -0.223 0.000 1.024 64 V CB -0.928 30.753 31.823 -0.237 0.000 0.648 64 V HN 0.836 nan 8.190 nan 0.000 0.447 65 S N -0.378 115.194 115.700 -0.213 0.000 2.406 65 S HA -0.081 4.410 4.470 0.035 0.000 0.228 65 S C 1.970 176.383 174.600 -0.312 0.000 1.020 65 S CA 1.218 59.290 58.200 -0.215 0.000 0.965 65 S CB -0.527 62.572 63.200 -0.168 0.000 0.798 65 S HN 0.499 nan 8.310 nan 0.000 0.488 66 L N 0.702 121.698 121.223 -0.379 0.000 2.017 66 L HA -0.033 4.328 4.340 0.035 0.000 0.208 66 L C 2.715 178.972 176.870 -1.022 0.000 1.073 66 L CA 1.297 55.724 54.840 -0.689 0.000 0.745 66 L CB -0.645 41.103 42.059 -0.518 0.000 0.894 66 L HN 0.317 nan 8.230 nan 0.000 0.432 67 L N -0.312 120.633 121.223 -0.463 0.000 2.012 67 L HA -0.257 4.105 4.340 0.035 0.000 0.210 67 L C 2.657 179.379 176.870 -0.247 0.000 1.073 67 L CA 1.514 56.199 54.840 -0.258 0.000 0.748 67 L CB -0.495 41.545 42.059 -0.031 0.000 0.891 67 L HN 0.245 nan 8.230 nan 0.000 0.431 68 K N -0.993 119.265 120.400 -0.237 0.000 2.209 68 K HA -0.115 4.226 4.320 0.035 0.000 0.204 68 K C 1.979 178.488 176.600 -0.152 0.000 1.048 68 K CA 1.497 57.687 56.287 -0.162 0.000 0.940 68 K CB -0.147 32.267 32.500 -0.144 0.000 0.729 68 K HN 0.257 nan 8.250 nan 0.000 0.451 69 T N 0.517 114.915 114.554 -0.259 0.000 3.035 69 T HA 0.048 4.419 4.350 0.035 0.000 0.259 69 T C 0.211 174.878 174.700 -0.055 0.000 1.078 69 T CA 0.106 62.091 62.100 -0.192 0.000 1.132 69 T CB -0.036 68.677 68.868 -0.259 0.000 0.900 69 T HN -0.088 nan 8.240 nan 0.000 0.480 70 F N 3.568 123.494 119.950 -0.040 0.000 2.628 70 F HA 0.065 4.613 4.527 0.034 0.000 0.362 70 F C 1.800 177.595 175.800 -0.008 0.000 1.148 70 F CA -1.350 56.639 58.000 -0.019 0.000 1.352 70 F CB 0.079 39.075 39.000 -0.008 0.000 1.081 70 F HN 0.297 nan 8.300 nan 0.000 0.605 71 Q N 1.881 121.814 119.800 0.222 0.000 1.341 71 Q HA -0.304 4.057 4.340 0.035 0.000 0.629 71 Q C 0.487 176.534 176.000 0.079 0.000 0.980 71 Q CA 2.247 58.113 55.803 0.105 0.000 0.861 71 Q CB -0.228 28.546 28.738 0.059 0.000 0.930 71 Q HN 0.634 nan 8.270 nan 0.000 0.335 72 N N -2.147 116.586 118.700 0.055 0.000 2.121 72 N HA 0.111 4.872 4.740 0.035 0.000 0.254 72 N C -0.823 174.709 175.510 0.036 0.000 1.140 72 N CA 0.695 53.772 53.050 0.045 0.000 0.785 72 N CB 0.993 39.498 38.487 0.029 0.000 1.564 72 N HN 0.260 nan 8.380 nan 0.000 0.536 73 T N 1.664 116.227 114.554 0.016 0.000 2.723 73 T HA 0.411 4.782 4.350 0.035 0.000 0.297 73 T C -0.112 174.571 174.700 -0.029 0.000 0.925 73 T CA -0.118 61.981 62.100 -0.003 0.000 1.030 73 T CB 1.289 70.147 68.868 -0.017 0.000 0.905 73 T HN -0.236 nan 8.240 nan 0.000 0.502 74 V N 4.123 124.030 119.914 -0.011 0.000 2.370 74 V HA 0.340 4.481 4.120 0.035 0.000 0.283 74 V C 0.276 176.329 176.094 -0.068 0.000 1.023 74 V CA -0.826 61.443 62.300 -0.052 0.000 0.857 74 V CB 1.465 33.330 31.823 0.070 0.000 0.985 74 V HN 0.792 nan 8.190 nan 0.000 0.443 75 E N 4.647 124.769 120.200 -0.131 0.000 2.115 75 E HA 0.585 4.956 4.350 0.035 0.000 0.282 75 E C -1.139 175.386 176.600 -0.125 0.000 0.987 75 E CA -0.326 56.009 56.400 -0.109 0.000 0.797 75 E CB 0.884 30.517 29.700 -0.111 0.000 1.086 75 E HN 0.597 nan 8.360 nan 0.000 0.397 76 L N 4.892 126.049 121.223 -0.111 0.000 2.331 76 L HA 0.558 4.919 4.340 0.035 0.000 0.275 76 L C -0.261 176.532 176.870 -0.129 0.000 1.022 76 L CA -1.001 53.753 54.840 -0.143 0.000 0.812 76 L CB 1.490 43.456 42.059 -0.154 0.000 1.257 76 L HN 0.488 nan 8.230 nan 0.000 0.435 77 I N 3.432 123.921 120.570 -0.136 0.000 2.362 77 I HA 0.438 4.629 4.170 0.035 0.000 0.289 77 I C -0.292 175.748 176.117 -0.128 0.000 0.994 77 I CA -0.526 60.707 61.300 -0.110 0.000 1.158 77 I CB 1.605 39.555 38.000 -0.082 0.000 1.315 77 I HN 0.502 nan 8.210 nan 0.000 0.451 78 I N 4.114 124.608 120.570 -0.126 0.000 2.910 78 I HA 0.736 4.927 4.170 0.035 0.000 0.310 78 I C -0.928 175.122 176.117 -0.112 0.000 1.043 78 I CA -0.949 60.266 61.300 -0.142 0.000 1.053 78 I CB 2.133 40.030 38.000 -0.172 0.000 1.242 78 I HN 0.134 nan 8.210 nan 0.000 0.452 79 V N 3.350 123.194 119.914 -0.117 0.000 2.448 79 V HA 0.546 4.687 4.120 0.035 0.000 0.295 79 V C -0.150 175.897 176.094 -0.078 0.000 1.025 79 V CA -0.520 61.731 62.300 -0.081 0.000 0.859 79 V CB 1.344 33.129 31.823 -0.064 0.000 0.988 79 V HN 0.795 nan 8.190 nan 0.000 0.431 80 R N 2.851 123.316 120.500 -0.060 0.000 2.514 80 R HA 0.578 4.939 4.340 0.035 0.000 0.301 80 R C -0.265 176.020 176.300 -0.025 0.000 0.962 80 R CA -0.513 55.554 56.100 -0.055 0.000 0.882 80 R CB 1.841 32.102 30.300 -0.065 0.000 1.143 80 R HN 0.800 nan 8.270 nan 0.000 0.452 86 A N -1.423 121.405 122.820 0.012 0.000 2.438 86 A HA 0.729 5.070 4.320 0.035 0.000 0.301 86 A C -1.650 175.940 177.584 0.010 0.000 1.101 86 A CA -0.510 51.535 52.037 0.013 0.000 0.621 86 A CB 0.622 19.628 19.000 0.009 0.000 1.350 86 A HN 0.636 nan 8.150 nan 0.000 0.496 87 K N 0.423 120.828 120.400 0.009 0.000 2.156 87 K HA 0.613 4.954 4.320 0.035 0.000 0.254 87 K C -0.852 175.744 176.600 -0.006 0.000 0.950 87 K CA -0.452 55.838 56.287 0.004 0.000 0.849 87 K CB 2.017 34.524 32.500 0.011 0.000 1.100 87 K HN 0.672 nan 8.250 nan 0.000 0.434 88 Q N 1.879 121.669 119.800 -0.016 0.000 2.305 88 Q HA 0.140 4.501 4.340 0.035 0.000 0.271 88 Q C -1.485 174.495 176.000 -0.034 0.000 1.046 88 Q CA -0.513 55.276 55.803 -0.023 0.000 0.798 88 Q CB 2.108 30.831 28.738 -0.025 0.000 1.286 88 Q HN 0.587 nan 8.270 nan 0.000 0.435 89 E N 4.276 124.456 120.200 -0.033 0.000 2.289 89 E HA 0.390 4.761 4.350 0.035 0.000 0.278 89 E C -1.108 175.464 176.600 -0.047 0.000 1.032 89 E CA -0.201 56.174 56.400 -0.043 0.000 0.854 89 E CB 0.707 30.386 29.700 -0.036 0.000 1.046 89 E HN 0.524 nan 8.360 nan 0.000 0.409 90 I N 4.507 125.041 120.570 -0.060 0.000 2.569 90 I HA 0.346 4.537 4.170 0.035 0.000 0.290 90 I C -0.261 175.813 176.117 -0.071 0.000 1.088 90 I CA -0.865 60.398 61.300 -0.062 0.000 1.047 90 I CB 1.942 39.901 38.000 -0.067 0.000 1.237 90 I HN 0.392 nan 8.210 nan 0.000 0.421 91 R N 4.708 125.170 120.500 -0.063 0.000 2.410 91 R HA 0.752 5.113 4.340 0.035 0.000 0.288 91 R C -1.052 175.206 176.300 -0.070 0.000 1.051 91 R CA -0.721 55.338 56.100 -0.069 0.000 1.021 91 R CB 1.629 31.893 30.300 -0.060 0.000 1.032 91 R HN 0.323 nan 8.270 nan 0.000 0.481 92 V N 2.411 122.278 119.914 -0.078 0.000 2.888 92 V HA 0.424 4.565 4.120 0.035 0.000 0.309 92 V C -0.279 175.778 176.094 -0.062 0.000 1.114 92 V CA -0.988 61.268 62.300 -0.072 0.000 0.940 92 V CB 2.347 34.116 31.823 -0.091 0.000 1.021 92 V HN 0.679 nan 8.190 nan 0.000 0.426 93 R N 1.783 122.256 120.500 -0.045 0.000 2.387 93 R HA 0.827 5.188 4.340 0.035 0.000 0.314 93 R C -1.732 174.561 176.300 -0.012 0.000 0.958 93 R CA -0.378 55.703 56.100 -0.032 0.000 0.846 93 R CB 1.933 32.215 30.300 -0.030 0.000 1.147 93 R HN 0.585 nan 8.270 nan 0.000 0.447 94 V N 3.419 123.338 119.914 0.009 0.000 2.577 94 V HA 0.280 4.421 4.120 0.035 0.000 0.303 94 V C -0.727 175.395 176.094 0.048 0.000 1.042 94 V CA -0.871 61.456 62.300 0.044 0.000 0.872 94 V CB 1.985 33.870 31.823 0.104 0.000 0.998 94 V HN 0.745 nan 8.190 nan 0.000 0.423 95 E N 3.258 123.482 120.200 0.041 0.000 2.134 95 E HA 0.391 4.762 4.350 0.035 0.000 0.278 95 E C -0.433 176.191 176.600 0.040 0.000 0.959 95 E CA -0.585 55.835 56.400 0.034 0.000 0.783 95 E CB 1.298 31.010 29.700 0.020 0.000 1.095 95 E HN 0.491 nan 8.360 nan 0.000 0.399 96 K N 2.145 122.569 120.400 0.040 0.000 2.485 96 K HA 0.004 4.345 4.320 0.035 0.000 0.277 96 K C -0.645 175.968 176.600 0.023 0.000 0.990 96 K CA 0.528 56.834 56.287 0.032 0.000 0.994 96 K CB 0.392 32.910 32.500 0.030 0.000 0.906 96 K HN 0.428 nan 8.250 nan 0.000 0.488 97 D N 0.325 120.735 120.400 0.017 0.000 2.375 97 D HA 0.235 4.896 4.640 0.035 0.000 0.247 97 D C 1.013 177.317 176.300 0.008 0.000 1.061 97 D CA -0.161 53.848 54.000 0.014 0.000 0.834 97 D CB 1.660 42.471 40.800 0.017 0.000 1.247 97 D HN 0.503 nan 8.370 nan 0.000 0.489 98 G N 2.208 111.012 108.800 0.008 0.000 2.672 98 G HA2 0.052 4.033 3.960 0.035 0.000 0.218 98 G HA3 0.052 4.033 3.960 0.035 0.000 0.218 98 G C 0.885 175.786 174.900 0.002 0.000 1.238 98 G CA 1.542 46.645 45.100 0.005 0.000 0.791 98 G HN 0.749 nan 8.290 nan 0.000 0.606 99 G N -2.622 106.181 108.800 0.005 0.000 4.329 99 G HA2 0.255 4.236 3.960 0.035 0.000 0.132 99 G HA3 0.255 4.236 3.960 0.035 0.000 0.132 99 G C -0.168 174.738 174.900 0.009 0.000 1.654 99 G CA 0.794 45.898 45.100 0.008 0.000 0.966 99 G HN 0.861 nan 8.290 nan 0.000 0.310 100 S N 0.829 116.536 115.700 0.011 0.000 2.620 100 S HA 0.687 5.178 4.470 0.035 0.000 0.244 100 S C -0.106 174.504 174.600 0.016 0.000 1.192 100 S CA 0.276 58.484 58.200 0.014 0.000 1.148 100 S CB 1.068 64.278 63.200 0.016 0.000 1.106 100 S HN 2.101 nan 8.310 nan 0.000 0.474 101 G N 1.382 110.191 108.800 0.014 0.000 2.627 101 G HA2 0.372 4.353 3.960 0.035 0.000 0.680 101 G HA3 0.372 4.353 3.960 0.035 0.000 0.680 101 G C -0.358 174.550 174.900 0.013 0.000 1.341 101 G CA -0.535 44.575 45.100 0.016 0.000 0.835 101 G HN 0.868 nan 8.290 nan 0.000 0.643 102 G N -0.512 108.297 108.800 0.014 0.000 2.371 102 G HA2 0.825 4.807 3.960 0.035 0.000 0.326 102 G HA3 0.825 4.807 3.960 0.035 0.000 0.326 102 G C 0.573 175.484 174.900 0.018 0.000 1.127 102 G CA 0.197 45.305 45.100 0.013 0.000 0.885 102 G HN 2.060 nan 8.290 nan 0.000 0.477 103 V N 0.763 120.688 119.914 0.018 0.000 2.775 103 V HA 0.567 4.708 4.120 0.035 0.000 0.299 103 V C 0.952 177.061 176.094 0.024 0.000 1.062 103 V CA -0.577 61.739 62.300 0.026 0.000 1.063 103 V CB 1.090 32.931 31.823 0.030 0.000 0.994 103 V HN 0.794 nan 8.190 nan 0.000 0.483 104 S N 3.072 118.792 115.700 0.034 0.000 2.566 104 S HA 0.241 4.732 4.470 0.035 0.000 0.280 104 S C 0.476 175.085 174.600 0.014 0.000 1.343 104 S CA 0.233 58.453 58.200 0.034 0.000 1.036 104 S CB 0.335 63.569 63.200 0.057 0.000 0.866 104 S HN 1.967 nan 8.310 nan 0.000 0.526 105 S N 2.759 118.461 115.700 0.003 0.000 2.616 105 S HA 0.626 5.117 4.470 0.035 0.000 0.277 105 S C -0.764 173.797 174.600 -0.065 0.000 1.234 105 S CA -0.732 57.448 58.200 -0.033 0.000 1.028 105 S CB 1.200 64.376 63.200 -0.040 0.000 0.988 105 S HN 0.638 nan 8.310 nan 0.000 0.522 106 V N 4.793 124.624 119.914 -0.137 0.000 2.380 106 V HA 0.471 4.612 4.120 0.035 0.000 0.286 106 V C -2.011 173.960 176.094 -0.206 0.000 1.015 106 V CA -1.611 60.521 62.300 -0.280 0.000 0.834 106 V CB 1.134 32.646 31.823 -0.519 0.000 1.009 106 V HN 0.862 nan 8.190 nan 0.000 0.428 107 P HA 0.307 nan 4.420 nan 0.000 0.297 107 P C -0.251 177.055 177.300 0.010 0.000 1.303 107 P CA -0.080 63.023 63.100 0.005 0.000 0.753 107 P CB 1.254 33.008 31.700 0.090 0.000 1.281 108 T N -0.944 113.673 114.554 0.104 0.000 2.930 108 T HA 0.380 4.751 4.350 0.035 0.000 0.290 108 T C 0.004 174.766 174.700 0.103 0.000 1.052 108 T CA -0.223 61.923 62.100 0.078 0.000 1.017 108 T CB -0.411 68.507 68.868 0.083 0.000 1.137 108 T HN 0.642 nan 8.240 nan 0.000 0.511 109 N N 1.005 119.747 118.700 0.069 0.000 2.746 109 N HA -0.140 4.621 4.740 0.035 0.000 0.250 109 N C -0.989 174.574 175.510 0.089 0.000 1.055 109 N CA 0.302 53.392 53.050 0.066 0.000 0.699 109 N CB -1.595 36.928 38.487 0.060 0.000 0.919 109 N HN 0.543 nan 8.380 nan 0.000 0.548 110 L N 1.443 122.715 121.223 0.082 0.000 2.367 110 L HA 0.430 4.791 4.340 0.035 0.000 0.275 110 L C 0.444 177.349 176.870 0.059 0.000 1.129 110 L CA 0.297 55.198 54.840 0.103 0.000 0.839 110 L CB 0.490 42.576 42.059 0.045 0.000 1.133 110 L HN 0.353 nan 8.230 nan 0.000 0.453 111 E N 3.232 123.462 120.200 0.050 0.000 2.372 111 E HA 0.439 4.810 4.350 0.035 0.000 0.279 111 E C -1.669 174.898 176.600 -0.054 0.000 0.946 111 E CA -1.089 55.310 56.400 -0.002 0.000 0.769 111 E CB 1.343 31.041 29.700 -0.003 0.000 1.230 111 E HN 0.253 nan 8.360 nan 0.000 0.442 112 V N 2.709 122.543 119.914 -0.134 0.000 2.455 112 V HA 0.081 4.222 4.120 0.035 0.000 0.273 112 V C 1.039 177.041 176.094 -0.154 0.000 1.045 112 V CA 0.089 62.241 62.300 -0.248 0.000 0.976 112 V CB 0.972 32.409 31.823 -0.643 0.000 0.993 112 V HN 0.721 nan 8.190 nan 0.000 0.475 113 V N 1.994 121.835 119.914 -0.122 0.000 3.523 113 V HA 0.723 4.864 4.120 0.035 0.000 0.255 113 V C 0.621 176.676 176.094 -0.064 0.000 1.226 113 V CA 0.694 62.948 62.300 -0.077 0.000 1.092 113 V CB 0.158 31.938 31.823 -0.071 0.000 0.817 113 V HN 0.859 nan 8.190 nan 0.000 0.458 114 A N -0.296 122.476 122.820 -0.081 0.000 2.549 114 A HA 0.978 5.319 4.320 0.035 0.000 0.297 114 A C -0.719 176.828 177.584 -0.062 0.000 1.061 114 A CA -0.022 51.983 52.037 -0.052 0.000 0.690 114 A CB 1.704 20.678 19.000 -0.043 0.000 1.287 114 A HN 1.621 nan 8.150 nan 0.000 0.402 115 A N 0.526 123.337 122.820 -0.014 0.000 2.549 115 A HA 0.912 5.253 4.320 0.035 0.000 0.297 115 A C -0.171 177.431 177.584 0.031 0.000 1.061 115 A CA 0.168 52.213 52.037 0.013 0.000 0.690 115 A CB 1.192 20.253 19.000 0.102 0.000 1.287 115 A HN 2.162 nan 8.150 nan 0.000 0.402 116 T N -0.961 113.607 114.554 0.024 0.000 2.938 116 T HA 0.699 5.070 4.350 0.035 0.000 0.285 116 T C -2.002 172.725 174.700 0.046 0.000 1.028 116 T CA -1.649 60.467 62.100 0.026 0.000 1.005 116 T CB 1.061 69.931 68.868 0.003 0.000 1.157 116 T HN 0.196 nan 8.240 nan 0.000 0.550 117 P HA -0.047 nan 4.420 nan 0.000 0.217 117 P C 1.130 178.463 177.300 0.054 0.000 1.148 117 P CA 1.528 64.659 63.100 0.050 0.000 0.834 117 P CB -0.081 31.641 31.700 0.036 0.000 0.783 118 T N -6.823 107.746 114.554 0.024 0.000 3.231 118 T HA 0.384 4.755 4.350 0.035 0.000 0.292 118 T C 0.198 174.865 174.700 -0.055 0.000 1.001 118 T CA -0.355 61.747 62.100 0.003 0.000 0.920 118 T CB -0.208 68.663 68.868 0.005 0.000 1.140 118 T HN -0.068 nan 8.240 nan 0.000 0.525 119 S N 0.607 116.276 115.700 -0.052 0.000 2.533 119 S HA 0.748 5.239 4.470 0.035 0.000 0.271 119 S C -2.085 172.464 174.600 -0.086 0.000 1.143 119 S CA -0.698 57.447 58.200 -0.092 0.000 0.891 119 S CB 0.869 64.026 63.200 -0.071 0.000 1.105 119 S HN 0.327 nan 8.310 nan 0.000 0.468 120 L N 3.247 124.391 121.223 -0.132 0.000 2.401 120 L HA 0.639 5.000 4.340 0.035 0.000 0.266 120 L C -0.716 176.086 176.870 -0.113 0.000 0.991 120 L CA -0.471 54.283 54.840 -0.142 0.000 0.818 120 L CB 1.667 43.599 42.059 -0.213 0.000 1.321 120 L HN 0.604 nan 8.230 nan 0.000 0.413 121 L N 4.495 125.655 121.223 -0.105 0.000 2.262 121 L HA 0.609 4.970 4.340 0.035 0.000 0.288 121 L C -0.515 176.302 176.870 -0.089 0.000 1.035 121 L CA -0.525 54.268 54.840 -0.078 0.000 0.820 121 L CB 0.861 42.875 42.059 -0.074 0.000 1.204 121 L HN 0.695 nan 8.230 nan 0.000 0.424 122 I N 1.997 122.545 120.570 -0.037 0.000 2.607 122 I HA 0.719 4.910 4.170 0.035 0.000 0.305 122 I C -0.086 176.013 176.117 -0.031 0.000 0.995 122 I CA -0.331 60.966 61.300 -0.005 0.000 1.148 122 I CB 2.077 40.131 38.000 0.090 0.000 1.323 122 I HN 0.539 nan 8.210 nan 0.000 0.461 123 S N 3.614 119.290 115.700 -0.040 0.000 2.595 123 S HA 0.821 5.312 4.470 0.035 0.000 0.281 123 S C -1.365 173.233 174.600 -0.003 0.000 1.117 123 S CA -0.656 57.413 58.200 -0.219 0.000 0.873 123 S CB 1.429 64.473 63.200 -0.259 0.000 1.108 123 S HN 0.968 nan 8.310 nan 0.000 0.477 124 W N 0.075 121.303 121.300 -0.121 0.000 3.032 124 W HA 0.740 5.422 4.660 0.036 0.000 0.341 124 W C -1.533 174.929 176.519 -0.094 0.000 1.202 124 W CA -0.821 56.454 57.345 -0.117 0.000 1.132 124 W CB 0.003 29.361 29.460 -0.169 0.000 1.465 124 W HN 0.408 nan 8.180 nan 0.000 0.576 125 D N 1.535 122.031 120.400 0.159 0.000 2.390 125 D HA 0.359 5.020 4.640 0.035 0.000 0.249 125 D C 0.234 176.666 176.300 0.219 0.000 1.144 125 D CA 0.307 54.370 54.000 0.105 0.000 0.880 125 D CB 1.342 42.215 40.800 0.121 0.000 1.182 125 D HN 0.664 nan 8.370 nan 0.000 0.451 126 A N 3.348 126.241 122.820 0.122 0.000 2.545 126 A HA -0.032 4.309 4.320 0.035 0.000 0.253 126 A C -0.294 177.490 177.584 0.333 0.000 1.074 126 A CA -0.009 52.169 52.037 0.237 0.000 0.760 126 A CB -0.392 18.689 19.000 0.134 0.000 1.005 126 A HN 0.512 nan 8.150 nan 0.000 0.506 127 Y N 3.528 124.031 120.300 0.340 0.000 2.496 127 Y HA 0.255 4.825 4.550 0.034 0.000 0.334 127 Y C 1.104 177.105 175.900 0.169 0.000 1.080 127 Y CA -0.185 58.057 58.100 0.237 0.000 1.355 127 Y CB 0.567 39.193 38.460 0.275 0.000 1.193 127 Y HN 0.707 nan 8.280 nan 0.000 0.523 128 R N 2.996 123.266 120.500 -0.384 0.000 2.316 128 R HA 0.038 4.399 4.340 0.035 0.000 0.201 128 R C 1.432 177.446 176.300 -0.477 0.000 0.888 128 R CA 0.398 56.309 56.100 -0.314 0.000 1.041 128 R CB 0.209 30.433 30.300 -0.127 0.000 1.115 128 R HN 0.743 nan 8.270 nan 0.000 0.559 129 E N 0.873 120.596 120.200 -0.795 0.000 2.265 129 E HA -0.039 4.332 4.350 0.035 0.000 0.196 129 E C 0.597 176.975 176.600 -0.370 0.000 0.996 129 E CA 0.748 56.865 56.400 -0.473 0.000 0.832 129 E CB 0.278 29.786 29.700 -0.320 0.000 0.756 129 E HN 0.205 nan 8.360 nan 0.000 0.491 130 L N 0.701 121.604 121.223 -0.533 0.000 2.424 130 L HA 0.353 4.714 4.340 0.035 0.000 0.258 130 L C -2.613 174.202 176.870 -0.093 0.000 0.995 130 L CA -2.633 52.048 54.840 -0.264 0.000 0.821 130 L CB 2.466 44.285 42.059 -0.401 0.000 1.383 130 L HN -0.276 nan 8.230 nan 0.000 0.410 131 P HA 0.056 nan 4.420 nan 0.000 0.262 131 P C -0.897 176.608 177.300 0.342 0.000 1.199 131 P CA 0.015 63.213 63.100 0.163 0.000 0.763 131 P CB 0.415 32.227 31.700 0.186 0.000 0.790 132 V N 3.141 123.199 119.914 0.239 0.000 2.357 132 V HA 0.167 4.308 4.120 0.035 0.000 0.284 132 V C 1.503 177.621 176.094 0.039 0.000 1.018 132 V CA 0.125 62.514 62.300 0.150 0.000 0.841 132 V CB 1.174 33.004 31.823 0.011 0.000 0.991 132 V HN 0.584 nan 8.190 nan 0.000 0.437 133 S N 4.737 120.414 115.700 -0.039 0.000 2.371 133 S HA 0.113 4.604 4.470 0.035 0.000 0.221 133 S C 0.335 174.982 174.600 0.078 0.000 1.036 133 S CA 0.907 59.102 58.200 -0.008 0.000 0.965 133 S CB 0.124 63.269 63.200 -0.090 0.000 0.845 133 S HN 0.815 nan 8.310 nan 0.000 0.475 134 Y N -1.907 118.332 120.300 -0.101 0.000 2.638 134 Y HA 0.707 5.278 4.550 0.034 0.000 0.335 134 Y C -1.668 174.092 175.900 -0.233 0.000 1.155 134 Y CA -2.048 55.992 58.100 -0.100 0.000 1.046 134 Y CB 0.339 38.762 38.460 -0.062 0.000 1.303 134 Y HN -0.042 nan 8.280 nan 0.000 0.460 135 Y N 1.392 121.853 120.300 0.268 0.000 2.320 135 Y HA 0.548 5.121 4.550 0.038 0.000 0.334 135 Y C 0.291 176.248 175.900 0.096 0.000 1.055 135 Y CA -0.664 57.495 58.100 0.097 0.000 1.143 135 Y CB 1.519 39.956 38.460 -0.039 0.000 1.193 135 Y HN 0.575 nan 8.280 nan 0.000 0.477 136 R N 3.359 123.965 120.500 0.177 0.000 2.294 136 R HA 0.626 4.987 4.340 0.035 0.000 0.319 136 R C -1.768 174.490 176.300 -0.069 0.000 0.984 136 R CA -0.643 55.470 56.100 0.022 0.000 0.861 136 R CB 0.454 30.722 30.300 -0.054 0.000 1.104 136 R HN 0.652 nan 8.270 nan 0.000 0.451 137 I N 3.449 123.826 120.570 -0.322 0.000 2.378 137 I HA 0.281 4.472 4.170 0.035 0.000 0.291 137 I C 0.132 176.144 176.117 -0.176 0.000 0.992 137 I CA -0.248 60.843 61.300 -0.349 0.000 1.154 137 I CB 2.057 39.649 38.000 -0.679 0.000 1.315 137 I HN 0.668 nan 8.210 nan 0.000 0.448 138 T N 2.844 117.415 114.554 0.028 0.000 2.908 138 T HA 0.854 5.225 4.350 0.035 0.000 0.290 138 T C -1.023 173.801 174.700 0.206 0.000 1.034 138 T CA -0.720 61.424 62.100 0.074 0.000 1.010 138 T CB 1.703 70.618 68.868 0.079 0.000 1.068 138 T HN 0.483 nan 8.240 nan 0.000 0.481 139 Y N -1.182 119.176 120.300 0.098 0.000 2.482 139 Y HA 0.808 5.379 4.550 0.035 0.000 0.334 139 Y C -0.523 175.491 175.900 0.191 0.000 1.091 139 Y CA -1.289 56.891 58.100 0.133 0.000 1.027 139 Y CB 1.172 39.686 38.460 0.090 0.000 1.306 139 Y HN 1.108 nan 8.280 nan 0.000 0.446 140 G N 1.681 110.677 108.800 0.327 0.000 2.704 140 G HA2 0.484 4.465 3.960 0.035 0.000 0.293 140 G HA3 0.484 4.465 3.960 0.035 0.000 0.293 140 G C -1.776 173.288 174.900 0.274 0.000 1.421 140 G CA -1.272 43.982 45.100 0.257 0.000 0.870 140 G HN 0.684 nan 8.290 nan 0.000 0.492 141 E N 0.954 121.210 120.200 0.093 0.000 2.366 141 E HA 0.216 4.587 4.350 0.035 0.000 0.266 141 E C 0.131 176.700 176.600 -0.053 0.000 1.015 141 E CA 0.207 56.515 56.400 -0.154 0.000 0.906 141 E CB 0.568 30.137 29.700 -0.218 0.000 0.979 141 E HN 0.323 nan 8.360 nan 0.000 0.443 142 T N 2.458 116.979 114.554 -0.056 0.000 2.908 142 T HA 0.085 4.456 4.350 0.035 0.000 0.301 142 T C 1.292 175.980 174.700 -0.020 0.000 1.019 142 T CA 0.422 62.517 62.100 -0.009 0.000 1.152 142 T CB 0.527 69.395 68.868 -0.000 0.000 0.966 142 T HN 0.795 nan 8.240 nan 0.000 0.540 143 G N 2.890 111.688 108.800 -0.003 0.000 2.468 143 G HA2 -0.108 3.873 3.960 0.035 0.000 0.311 143 G HA3 -0.108 3.873 3.960 0.035 0.000 0.311 143 G C 0.457 175.350 174.900 -0.013 0.000 0.942 143 G CA 0.251 45.348 45.100 -0.004 0.000 0.893 143 G HN 1.152 nan 8.290 nan 0.000 0.513 144 G N -0.751 108.037 108.800 -0.020 0.000 2.481 144 G HA2 0.568 4.549 3.960 0.035 0.000 0.315 144 G HA3 0.568 4.549 3.960 0.035 0.000 0.315 144 G C 0.040 174.931 174.900 -0.016 0.000 1.231 144 G CA -0.619 44.465 45.100 -0.026 0.000 0.968 144 G HN 0.501 nan 8.290 nan 0.000 0.482 145 N N 1.151 119.844 118.700 -0.012 0.000 2.399 145 N HA 0.140 4.901 4.740 0.035 0.000 0.284 145 N C -0.755 174.753 175.510 -0.002 0.000 1.283 145 N CA 0.198 53.245 53.050 -0.004 0.000 0.972 145 N CB 0.233 38.718 38.487 -0.003 0.000 1.328 145 N HN 0.210 nan 8.380 nan 0.000 0.486 146 S N 1.488 117.190 115.700 0.004 0.000 2.548 146 S HA 0.372 4.863 4.470 0.035 0.000 0.278 146 S C -2.542 172.067 174.600 0.016 0.000 1.150 146 S CA -0.939 57.269 58.200 0.014 0.000 0.907 146 S CB 1.754 64.964 63.200 0.017 0.000 1.108 146 S HN 0.410 nan 8.310 nan 0.000 0.459 147 P HA 0.468 nan 4.420 nan 0.000 0.275 147 P C -1.043 176.252 177.300 -0.008 0.000 1.266 147 P CA -0.665 62.436 63.100 0.002 0.000 0.793 147 P CB 0.390 32.088 31.700 -0.005 0.000 1.074 148 V N 0.869 120.765 119.914 -0.030 0.000 2.427 148 V HA 0.236 4.377 4.120 0.035 0.000 0.286 148 V C 0.265 176.267 176.094 -0.153 0.000 1.034 148 V CA -0.343 61.918 62.300 -0.066 0.000 0.893 148 V CB 0.847 32.651 31.823 -0.031 0.000 0.982 148 V HN 0.453 nan 8.190 nan 0.000 0.452 149 Q N 3.259 122.849 119.800 -0.350 0.000 2.226 149 Q HA 0.694 5.055 4.340 0.035 0.000 0.256 149 Q C -0.627 175.113 176.000 -0.433 0.000 0.962 149 Q CA -0.655 54.870 55.803 -0.465 0.000 0.887 149 Q CB 2.432 30.733 28.738 -0.729 0.000 1.282 149 Q HN 0.941 nan 8.270 nan 0.000 0.449 150 E N 0.858 120.975 120.200 -0.139 0.000 2.392 150 E HA 0.666 5.037 4.350 0.035 0.000 0.279 150 E C -1.321 175.422 176.600 0.239 0.000 0.964 150 E CA -0.807 55.604 56.400 0.018 0.000 0.777 150 E CB 1.388 31.047 29.700 -0.067 0.000 1.249 150 E HN 0.477 nan 8.360 nan 0.000 0.449 151 F N -1.304 118.673 119.950 0.046 0.000 2.831 151 F HA 0.796 5.345 4.527 0.036 0.000 0.318 151 F C -1.184 174.638 175.800 0.037 0.000 1.174 151 F CA -0.612 57.406 58.000 0.029 0.000 0.918 151 F CB 1.595 40.639 39.000 0.072 0.000 1.364 151 F HN 0.608 nan 8.300 nan 0.000 0.475 152 T N -0.155 114.451 114.554 0.087 0.000 2.906 152 T HA 0.801 5.172 4.350 0.035 0.000 0.295 152 T C -1.011 173.804 174.700 0.192 0.000 1.075 152 T CA -0.332 61.775 62.100 0.010 0.000 1.005 152 T CB 1.537 70.302 68.868 -0.172 0.000 1.136 152 T HN 1.718 nan 8.240 nan 0.000 0.498 153 V N -1.798 118.265 119.914 0.248 0.000 3.040 153 V HA 0.850 4.992 4.120 0.035 0.000 0.312 153 V C -3.179 173.114 176.094 0.332 0.000 1.115 153 V CA -3.167 59.320 62.300 0.310 0.000 0.998 153 V CB 1.335 33.397 31.823 0.398 0.000 1.042 153 V HN 0.764 nan 8.190 nan 0.000 0.433 154 P HA 0.241 nan 4.420 nan 0.000 0.269 154 P C 1.091 178.604 177.300 0.355 0.000 1.215 154 P CA 0.539 63.792 63.100 0.256 0.000 0.780 154 P CB 0.789 32.595 31.700 0.176 0.000 0.898 155 G N 1.024 109.991 108.800 0.278 0.000 2.479 155 G HA2 -0.232 3.749 3.960 0.035 0.000 0.220 155 G HA3 -0.232 3.749 3.960 0.035 0.000 0.220 155 G C 1.172 176.309 174.900 0.395 0.000 1.115 155 G CA 0.909 46.169 45.100 0.267 0.000 0.757 155 G HN 0.586 nan 8.290 nan 0.000 0.560 156 S N -0.686 115.181 115.700 0.278 0.000 2.631 156 S HA 0.288 4.779 4.470 0.035 0.000 0.217 156 S C 0.738 175.451 174.600 0.189 0.000 0.958 156 S CA -0.158 58.169 58.200 0.213 0.000 0.920 156 S CB 0.276 63.557 63.200 0.135 0.000 0.776 156 S HN 0.112 nan 8.310 nan 0.000 0.517 157 K N 0.811 121.367 120.400 0.260 0.000 2.156 157 K HA 0.506 4.847 4.320 0.035 0.000 0.250 157 K C -0.173 176.418 176.600 -0.014 0.000 0.955 157 K CA -0.456 55.908 56.287 0.129 0.000 0.855 157 K CB 1.669 34.270 32.500 0.169 0.000 1.101 157 K HN 0.056 nan 8.250 nan 0.000 0.434 158 S N 0.095 115.547 115.700 -0.413 0.000 2.900 158 S HA 0.090 4.581 4.470 0.035 0.000 0.253 158 S C -0.459 173.101 174.600 -1.734 0.000 1.029 158 S CA -0.261 57.250 58.200 -1.148 0.000 1.096 158 S CB 0.424 63.212 63.200 -0.686 0.000 1.067 158 S HN 0.763 nan 8.310 nan 0.000 0.610 159 T N -0.632 113.277 114.554 -1.076 0.000 2.883 159 T HA 0.910 5.281 4.350 0.035 0.000 0.301 159 T C -0.816 173.750 174.700 -0.223 0.000 1.158 159 T CA -0.652 61.037 62.100 -0.685 0.000 1.007 159 T CB 1.854 70.524 68.868 -0.329 0.000 1.186 159 T HN 0.213 nan 8.240 nan 0.000 0.499 160 A N 0.743 123.601 122.820 0.062 0.000 2.606 160 A HA 0.800 5.141 4.320 0.035 0.000 0.293 160 A C -0.526 177.168 177.584 0.185 0.000 1.082 160 A CA -0.960 51.240 52.037 0.271 0.000 0.685 160 A CB 1.477 20.807 19.000 0.549 0.000 1.284 160 A HN 0.893 nan 8.150 nan 0.000 0.408 161 T N 1.574 116.216 114.554 0.147 0.000 2.771 161 T HA 0.556 4.927 4.350 0.035 0.000 0.281 161 T C -0.278 174.403 174.700 -0.031 0.000 0.982 161 T CA 0.122 62.231 62.100 0.015 0.000 0.978 161 T CB 0.292 69.128 68.868 -0.054 0.000 0.930 161 T HN 0.401 nan 8.240 nan 0.000 0.447 162 I N 2.715 123.226 120.570 -0.097 0.000 2.331 162 I HA 0.364 4.555 4.170 0.035 0.000 0.292 162 I C 0.566 176.490 176.117 -0.322 0.000 0.998 162 I CA -0.147 60.973 61.300 -0.300 0.000 1.267 162 I CB 1.246 38.945 38.000 -0.501 0.000 1.386 162 I HN 0.532 nan 8.210 nan 0.000 0.476 163 S N 3.046 118.552 115.700 -0.323 0.000 2.726 163 S HA 0.663 5.154 4.470 0.035 0.000 0.308 163 S C 0.798 175.298 174.600 -0.167 0.000 1.115 163 S CA -0.023 58.051 58.200 -0.209 0.000 0.965 163 S CB 1.696 64.799 63.200 -0.161 0.000 1.145 163 S HN 1.031 nan 8.310 nan 0.000 0.532 164 G N 0.595 109.340 108.800 -0.092 0.000 2.203 164 G HA2 -0.230 3.751 3.960 0.035 0.000 0.263 164 G HA3 -0.230 3.751 3.960 0.035 0.000 0.263 164 G C -0.037 174.861 174.900 -0.004 0.000 1.012 164 G CA 0.337 45.419 45.100 -0.030 0.000 0.749 164 G HN 0.476 nan 8.290 nan 0.000 0.512 165 L N -0.575 120.603 121.223 -0.074 0.000 2.467 165 L HA 0.284 4.645 4.340 0.035 0.000 0.270 165 L C 1.118 178.068 176.870 0.134 0.000 1.205 165 L CA -0.121 54.693 54.840 -0.043 0.000 0.828 165 L CB 0.392 42.276 42.059 -0.293 0.000 1.101 165 L HN 0.129 nan 8.230 nan 0.000 0.479 166 K N 2.729 123.318 120.400 0.314 0.000 2.249 166 K HA 0.282 4.623 4.320 0.035 0.000 0.280 166 K C -2.292 174.435 176.600 0.212 0.000 1.033 166 K CA -1.596 54.824 56.287 0.221 0.000 0.946 166 K CB 0.263 32.876 32.500 0.188 0.000 1.005 166 K HN 0.325 nan 8.250 nan 0.000 0.469 167 P HA 0.035 nan 4.420 nan 0.000 0.276 167 P C 0.334 177.680 177.300 0.077 0.000 1.230 167 P CA 0.108 63.267 63.100 0.098 0.000 0.776 167 P CB 0.917 32.653 31.700 0.060 0.000 0.888 168 G N 1.344 110.186 108.800 0.071 0.000 2.176 168 G HA2 -0.168 3.813 3.960 0.035 0.000 0.252 168 G HA3 -0.168 3.813 3.960 0.035 0.000 0.252 168 G C -0.114 174.791 174.900 0.008 0.000 1.024 168 G CA -0.103 45.013 45.100 0.027 0.000 0.755 168 G HN 0.537 nan 8.290 nan 0.000 0.507 169 V N 0.182 120.115 119.914 0.030 0.000 2.732 169 V HA 0.446 4.587 4.120 0.035 0.000 0.310 169 V C 0.152 176.186 176.094 -0.099 0.000 1.053 169 V CA -0.954 61.292 62.300 -0.090 0.000 0.957 169 V CB 1.867 33.553 31.823 -0.227 0.000 1.018 169 V HN 0.276 nan 8.190 nan 0.000 0.452 170 D N 2.064 122.368 120.400 -0.160 0.000 2.295 170 D HA 0.310 4.971 4.640 0.035 0.000 0.248 170 D C -1.226 174.984 176.300 -0.151 0.000 1.154 170 D CA 0.329 54.276 54.000 -0.088 0.000 0.857 170 D CB 0.937 41.702 40.800 -0.059 0.000 1.117 170 D HN 0.404 nan 8.370 nan 0.000 0.468 171 Y N 0.476 120.834 120.300 0.097 0.000 2.429 171 Y HA 0.216 4.787 4.550 0.035 0.000 0.342 171 Y C 0.702 176.681 175.900 0.131 0.000 1.004 171 Y CA -0.700 57.480 58.100 0.135 0.000 1.075 171 Y CB 2.034 40.602 38.460 0.180 0.000 1.214 171 Y HN 0.057 nan 8.280 nan 0.000 0.455 172 T N 4.895 119.617 114.554 0.280 0.000 2.749 172 T HA 0.538 4.909 4.350 0.035 0.000 0.287 172 T C -0.462 174.364 174.700 0.209 0.000 0.970 172 T CA -0.387 61.827 62.100 0.191 0.000 0.980 172 T CB 0.080 69.017 68.868 0.115 0.000 0.924 172 T HN 0.315 nan 8.240 nan 0.000 0.456 173 I N 3.293 123.955 120.570 0.153 0.000 2.362 173 I HA 0.346 4.538 4.170 0.035 0.000 0.289 173 I C 0.251 176.374 176.117 0.011 0.000 0.994 173 I CA -0.420 60.951 61.300 0.117 0.000 1.158 173 I CB 1.683 39.737 38.000 0.091 0.000 1.315 173 I HN 0.532 nan 8.210 nan 0.000 0.451 174 T N 5.340 119.875 114.554 -0.032 0.000 2.856 174 T HA 0.623 4.994 4.350 0.035 0.000 0.283 174 T C -0.432 174.089 174.700 -0.299 0.000 1.008 174 T CA -0.614 61.359 62.100 -0.211 0.000 0.997 174 T CB 2.154 70.869 68.868 -0.255 0.000 0.992 174 T HN 0.146 nan 8.240 nan 0.000 0.454 175 V N 3.295 122.924 119.914 -0.475 0.000 2.487 175 V HA 0.479 4.620 4.120 0.035 0.000 0.298 175 V C -1.395 174.358 176.094 -0.569 0.000 1.028 175 V CA -0.924 61.074 62.300 -0.502 0.000 0.860 175 V CB 1.037 32.431 31.823 -0.714 0.000 0.991 175 V HN 0.821 nan 8.190 nan 0.000 0.427 176 Y N 2.190 122.320 120.300 -0.284 0.000 2.377 176 Y HA 0.727 5.299 4.550 0.036 0.000 0.339 176 Y C 0.479 176.329 175.900 -0.082 0.000 1.011 176 Y CA -0.806 57.127 58.100 -0.278 0.000 1.093 176 Y CB 1.895 40.101 38.460 -0.423 0.000 1.201 176 Y HN 0.680 nan 8.280 nan 0.000 0.455 177 A N 3.825 126.675 122.820 0.050 0.000 2.279 177 A HA 0.378 4.719 4.320 0.035 0.000 0.306 177 A C -0.827 176.657 177.584 -0.167 0.000 1.300 177 A CA -0.474 51.534 52.037 -0.049 0.000 0.925 177 A CB -0.245 18.817 19.000 0.104 0.000 1.152 177 A HN 0.838 nan 8.150 nan 0.000 0.544 178 H N 2.100 120.885 119.070 -0.474 0.000 2.488 178 H HA 0.164 4.740 4.556 0.034 0.000 0.322 178 H C -0.034 174.953 175.328 -0.568 0.000 1.078 178 H CA 0.034 55.699 56.048 -0.638 0.000 1.260 178 H CB 1.476 30.513 29.762 -1.208 0.000 1.425 178 H HN 0.876 nan 8.280 nan 0.000 0.471 179 Y N 4.913 124.852 120.300 -0.601 0.000 2.231 179 Y HA -0.174 4.393 4.550 0.028 0.000 0.294 179 Y C 0.344 176.102 175.900 -0.236 0.000 1.120 179 Y CA 1.257 59.128 58.100 -0.380 0.000 1.141 179 Y CB 0.403 38.589 38.460 -0.456 0.000 1.022 179 Y HN 0.733 nan 8.280 nan 0.000 0.523 180 N N -3.192 115.281 118.700 -0.378 0.000 3.628 180 N HA 0.016 4.777 4.740 0.035 0.000 0.321 180 N C 0.720 176.222 175.510 -0.013 0.000 1.482 180 N CA -0.034 52.853 53.050 -0.270 0.000 0.637 180 N CB -0.782 37.552 38.487 -0.256 0.000 3.164 180 N HN -0.014 nan 8.380 nan 0.000 0.551 181 Y N 0.358 120.608 120.300 -0.083 0.000 2.256 181 Y HA -0.055 4.517 4.550 0.036 0.000 0.288 181 Y C 0.300 176.141 175.900 -0.097 0.000 1.155 181 Y CA 1.608 59.640 58.100 -0.114 0.000 1.203 181 Y CB -0.147 38.122 38.460 -0.318 0.000 0.980 181 Y HN 0.335 nan 8.280 nan 0.000 0.530 182 H N -1.305 117.753 119.070 -0.020 0.000 2.544 182 H HA 0.272 4.847 4.556 0.031 0.000 0.342 182 H C -0.889 174.091 175.328 -0.581 0.000 1.185 182 H CA -0.149 55.720 56.048 -0.299 0.000 1.264 182 H CB 0.910 30.522 29.762 -0.251 0.000 1.607 182 H HN 0.143 nan 8.280 nan 0.000 0.550 183 Y N -1.842 118.111 120.300 -0.577 0.000 2.630 183 Y HA 0.456 5.030 4.550 0.041 0.000 0.337 183 Y C -0.722 174.883 175.900 -0.491 0.000 1.051 183 Y CA -1.479 56.139 58.100 -0.803 0.000 1.121 183 Y CB 0.329 38.253 38.460 -0.892 0.000 1.299 183 Y HN 0.363 nan 8.280 nan 0.000 0.498 184 Y N 1.395 121.696 120.300 0.002 0.000 2.411 184 Y HA 0.228 4.800 4.550 0.036 0.000 0.333 184 Y C 1.093 177.038 175.900 0.076 0.000 1.186 184 Y CA -0.163 57.923 58.100 -0.023 0.000 1.381 184 Y CB 0.750 39.145 38.460 -0.109 0.000 1.273 184 Y HN 0.764 nan 8.280 nan 0.000 0.546 185 S N 0.978 116.794 115.700 0.193 0.000 2.566 185 S HA 0.080 4.571 4.470 0.035 0.000 0.280 185 S C 0.324 174.986 174.600 0.104 0.000 1.343 185 S CA -0.193 58.091 58.200 0.140 0.000 1.036 185 S CB 0.456 63.712 63.200 0.093 0.000 0.866 185 S HN 0.856 nan 8.310 nan 0.000 0.526 186 S N 0.538 116.289 115.700 0.086 0.000 3.968 186 S HA -0.071 4.420 4.470 0.035 0.000 0.373 186 S C -2.064 172.497 174.600 -0.066 0.000 0.974 186 S CA 0.356 58.561 58.200 0.009 0.000 1.124 186 S CB -2.202 60.994 63.200 -0.007 0.000 0.862 186 S HN 0.877 nan 8.310 nan 0.000 0.492 187 P HA 0.391 nan 4.420 nan 0.000 0.270 187 P C 0.145 177.238 177.300 -0.345 0.000 1.223 187 P CA -0.271 62.613 63.100 -0.360 0.000 0.785 187 P CB 0.741 31.964 31.700 -0.794 0.000 0.923 188 I N 0.485 120.830 120.570 -0.376 0.000 2.441 188 I HA 0.381 4.573 4.170 0.035 0.000 0.295 188 I C -0.464 175.507 176.117 -0.243 0.000 0.994 188 I CA -0.508 60.647 61.300 -0.241 0.000 1.144 188 I CB 1.622 39.523 38.000 -0.164 0.000 1.314 188 I HN 0.279 nan 8.210 nan 0.000 0.445 189 S N 7.459 123.070 115.700 -0.147 0.000 2.541 189 S HA 0.764 5.255 4.470 0.035 0.000 0.280 189 S C -0.812 173.767 174.600 -0.035 0.000 1.112 189 S CA -0.640 57.498 58.200 -0.104 0.000 0.925 189 S CB 1.297 64.440 63.200 -0.095 0.000 1.067 189 S HN 0.552 nan 8.310 nan 0.000 0.479 190 I N 1.201 121.772 120.570 0.002 0.000 3.074 190 I HA 0.756 4.947 4.170 0.035 0.000 0.310 190 I C -1.135 175.035 176.117 0.089 0.000 1.153 190 I CA -1.267 60.060 61.300 0.045 0.000 0.993 190 I CB 2.294 40.326 38.000 0.054 0.000 1.237 190 I HN 0.601 nan 8.210 nan 0.000 0.443 191 N N 1.187 119.956 118.700 0.116 0.000 2.402 191 N HA 0.685 5.446 4.740 0.035 0.000 0.294 191 N C -1.582 174.079 175.510 0.252 0.000 1.203 191 N CA -0.814 52.332 53.050 0.160 0.000 0.838 191 N CB 1.267 39.817 38.487 0.105 0.000 1.306 191 N HN 0.830 nan 8.380 nan 0.000 0.510 192 Y N -1.157 119.201 120.300 0.097 0.000 2.409 192 Y HA 0.322 4.893 4.550 0.035 0.000 0.321 192 Y C -0.531 175.447 175.900 0.130 0.000 1.209 192 Y CA -1.004 57.153 58.100 0.095 0.000 1.086 192 Y CB 1.201 39.712 38.460 0.085 0.000 1.320 192 Y HN 0.836 nan 8.280 nan 0.000 0.440 193 R N 0.000 120.235 120.500 -0.441 0.000 2.786 193 R HA 0.000 4.361 4.340 0.035 0.000 0.208 193 R CA 0.000 55.962 56.100 -0.231 0.000 0.921 193 R CB 0.000 30.154 30.300 -0.244 0.000 0.687 193 R HN 0.000 nan 8.270 nan 0.000 0.535