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 1q8p_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.318 176.300 0.030 0.000 2.045 2 D CA 0.000 54.026 54.000 0.042 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 S N 0.455 116.189 115.700 0.057 0.000 2.526 3 S HA 0.811 5.382 4.470 0.169 0.000 0.293 3 S C -1.099 173.556 174.600 0.092 0.000 1.092 3 S CA -0.774 57.457 58.200 0.052 0.000 0.980 3 S CB 2.888 66.099 63.200 0.018 0.000 1.048 3 S HN 0.129 nan 8.310 nan 0.000 0.483 4 L N 1.626 122.911 121.223 0.103 0.000 2.513 4 L HA 0.850 5.291 4.340 0.169 0.000 0.261 4 L C -1.050 175.872 176.870 0.087 0.000 0.945 4 L CA 0.218 55.147 54.840 0.149 0.000 0.848 4 L CB 2.082 44.295 42.059 0.258 0.000 1.334 4 L HN 1.197 nan 8.230 nan 0.000 0.407 5 S N 2.864 118.590 115.700 0.043 0.000 2.550 5 S HA 0.939 5.510 4.470 0.169 0.000 0.270 5 S C -1.127 173.411 174.600 -0.103 0.000 1.145 5 S CA -0.570 57.550 58.200 -0.132 0.000 0.852 5 S CB 1.703 64.817 63.200 -0.143 0.000 1.119 5 S HN 1.112 nan 8.310 nan 0.000 0.465 6 F N -1.488 118.322 119.950 -0.232 0.000 2.678 6 F HA 0.933 5.559 4.527 0.165 0.000 0.308 6 F C -0.452 175.120 175.800 -0.380 0.000 1.118 6 F CA -0.628 57.143 58.000 -0.381 0.000 0.959 6 F CB 1.104 39.703 39.000 -0.668 0.000 1.305 6 F HN 0.965 nan 8.300 nan 0.000 0.443 7 G N 1.037 109.739 108.800 -0.162 0.000 2.719 7 G HA2 0.621 4.683 3.960 0.169 0.000 0.298 7 G HA3 0.621 4.683 3.960 0.169 0.000 0.298 7 G C -2.388 172.356 174.900 -0.260 0.000 1.433 7 G CA -0.724 44.293 45.100 -0.138 0.000 1.034 7 G HN 0.514 nan 8.290 nan 0.000 0.517 8 F N 2.729 122.639 119.950 -0.068 0.000 2.359 8 F HA 0.359 5.003 4.527 0.196 0.000 0.370 8 F C -1.686 173.958 175.800 -0.261 0.000 1.077 8 F CA -2.167 55.674 58.000 -0.265 0.000 1.136 8 F CB 2.663 41.270 39.000 -0.655 0.000 1.387 8 F HN 0.292 nan 8.300 nan 0.000 0.468 9 P HA -0.065 nan 4.420 nan 0.000 0.218 9 P C 0.330 177.623 177.300 -0.012 0.000 1.149 9 P CA 1.332 64.433 63.100 0.003 0.000 0.817 9 P CB 0.257 31.957 31.700 -0.001 0.000 0.785 10 T N -5.263 109.244 114.554 -0.077 0.000 2.754 10 T HA 0.545 4.996 4.350 0.169 0.000 0.296 10 T C -1.330 173.268 174.700 -0.169 0.000 1.205 10 T CA -0.732 61.347 62.100 -0.035 0.000 1.009 10 T CB 0.869 69.778 68.868 0.068 0.000 1.368 10 T HN -0.306 nan 8.240 nan 0.000 0.509 11 F N 1.431 121.504 119.950 0.205 0.000 2.564 11 F HA 0.489 5.132 4.527 0.193 0.000 0.368 11 F C -2.599 173.307 175.800 0.178 0.000 1.127 11 F CA -2.113 56.020 58.000 0.222 0.000 1.170 11 F CB 1.421 40.512 39.000 0.152 0.000 1.397 11 F HN 0.297 nan 8.300 nan 0.000 0.493 12 P HA 0.052 nan 4.420 nan 0.000 0.272 12 P C 0.837 178.269 177.300 0.219 0.000 1.223 12 P CA 0.090 63.316 63.100 0.209 0.000 0.784 12 P CB 0.909 32.705 31.700 0.159 0.000 0.923 13 S N -0.149 115.641 115.700 0.150 0.000 2.440 13 S HA -0.181 4.390 4.470 0.169 0.000 0.238 13 S C 0.803 175.477 174.600 0.123 0.000 1.010 13 S CA 1.039 59.309 58.200 0.116 0.000 0.972 13 S CB -0.859 62.379 63.200 0.064 0.000 0.774 13 S HN 0.490 nan 8.310 nan 0.000 0.501 14 D N 2.206 122.684 120.400 0.130 0.000 2.483 14 D HA 0.222 4.963 4.640 0.169 0.000 0.220 14 D C -0.425 175.978 176.300 0.171 0.000 1.173 14 D CA -0.101 53.972 54.000 0.122 0.000 0.964 14 D CB 0.120 40.974 40.800 0.091 0.000 1.046 14 D HN 0.169 nan 8.370 nan 0.000 0.517 15 Q N 2.457 122.383 119.800 0.210 0.000 2.309 15 Q HA 0.359 4.800 4.340 0.169 0.000 0.264 15 Q C 0.352 176.471 176.000 0.198 0.000 1.008 15 Q CA -0.661 55.303 55.803 0.269 0.000 0.853 15 Q CB 2.135 31.116 28.738 0.406 0.000 1.314 15 Q HN 0.306 nan 8.270 nan 0.000 0.448 16 K N 0.581 121.073 120.400 0.152 0.000 2.511 16 K HA 0.207 4.628 4.320 0.169 0.000 0.206 16 K C 0.244 176.846 176.600 0.004 0.000 1.333 16 K CA 0.196 56.527 56.287 0.074 0.000 0.957 16 K CB 0.804 33.330 32.500 0.044 0.000 1.172 16 K HN 0.390 nan 8.250 nan 0.000 0.547 17 N N 1.037 119.733 118.700 -0.007 0.000 2.279 17 N HA 0.178 5.019 4.740 0.169 0.000 0.226 17 N C -0.302 175.037 175.510 -0.286 0.000 1.126 17 N CA 0.105 53.022 53.050 -0.222 0.000 0.846 17 N CB 1.000 39.283 38.487 -0.340 0.000 1.050 17 N HN 0.071 nan 8.380 nan 0.000 0.502 18 L N 0.981 122.113 121.223 -0.150 0.000 2.346 18 L HA 0.554 4.995 4.340 0.169 0.000 0.276 18 L C -0.096 176.538 176.870 -0.393 0.000 1.006 18 L CA -0.702 53.953 54.840 -0.307 0.000 0.817 18 L CB 2.279 44.050 42.059 -0.481 0.000 1.272 18 L HN -0.176 nan 8.230 nan 0.000 0.421 19 I N 2.715 123.065 120.570 -0.367 0.000 2.304 19 I HA 0.253 4.524 4.170 0.169 0.000 0.291 19 I C -0.764 175.172 176.117 -0.302 0.000 1.018 19 I CA -0.210 60.952 61.300 -0.231 0.000 1.260 19 I CB 0.737 38.652 38.000 -0.142 0.000 1.390 19 I HN 0.320 nan 8.210 nan 0.000 0.475 20 F N 5.174 125.108 119.950 -0.028 0.000 2.410 20 F HA 0.412 5.057 4.527 0.197 0.000 0.349 20 F C 0.455 176.238 175.800 -0.029 0.000 1.117 20 F CA -0.313 57.669 58.000 -0.031 0.000 1.104 20 F CB 0.994 39.974 39.000 -0.033 0.000 1.122 20 F HN 0.391 nan 8.300 nan 0.000 0.483 21 Q N 1.690 121.569 119.800 0.131 0.000 2.377 21 Q HA 0.630 5.071 4.340 0.169 0.000 0.271 21 Q C 0.503 176.532 176.000 0.048 0.000 1.077 21 Q CA -0.568 55.274 55.803 0.064 0.000 0.820 21 Q CB 2.478 31.230 28.738 0.023 0.000 1.347 21 Q HN 0.890 nan 8.270 nan 0.000 0.444 22 G N 2.186 110.998 108.800 0.019 0.000 2.556 22 G HA2 -0.304 3.757 3.960 0.169 0.000 0.283 22 G HA3 -0.304 3.757 3.960 0.169 0.000 0.283 22 G C -0.070 174.832 174.900 0.004 0.000 1.177 22 G CA 0.327 45.427 45.100 0.000 0.000 0.978 22 G HN 0.747 nan 8.290 nan 0.000 0.554 23 D N 1.918 122.315 120.400 -0.004 0.000 2.339 23 D HA 0.415 5.156 4.640 0.169 0.000 0.217 23 D C 1.481 177.779 176.300 -0.003 0.000 1.050 23 D CA 0.842 54.835 54.000 -0.012 0.000 0.856 23 D CB -0.080 40.709 40.800 -0.017 0.000 0.922 23 D HN 0.867 nan 8.370 nan 0.000 0.518 24 A N 1.556 124.398 122.820 0.037 0.000 2.540 24 A HA 0.259 4.680 4.320 0.169 0.000 0.239 24 A C 0.515 178.120 177.584 0.035 0.000 1.061 24 A CA 0.337 52.423 52.037 0.083 0.000 0.758 24 A CB 0.088 19.191 19.000 0.172 0.000 0.991 24 A HN 0.252 nan 8.150 nan 0.000 0.502 25 Q N 1.338 121.119 119.800 -0.033 0.000 2.633 25 Q HA 0.563 5.005 4.340 0.169 0.000 0.289 25 Q C -1.567 174.363 176.000 -0.116 0.000 0.940 25 Q CA -1.058 54.599 55.803 -0.242 0.000 0.785 25 Q CB 0.779 29.377 28.738 -0.234 0.000 1.467 25 Q HN 0.422 nan 8.270 nan 0.000 0.401 26 I N 1.553 122.030 120.570 -0.156 0.000 2.395 26 I HA 0.423 4.694 4.170 0.169 0.000 0.289 26 I C -0.357 175.753 176.117 -0.013 0.000 1.023 26 I CA -0.058 61.231 61.300 -0.018 0.000 1.350 26 I CB 0.710 38.744 38.000 0.057 0.000 1.409 26 I HN 0.632 nan 8.210 nan 0.000 0.507 27 K N 5.312 125.726 120.400 0.024 0.000 2.535 27 K HA 0.279 4.700 4.320 0.169 0.000 0.251 27 K C -0.573 176.061 176.600 0.056 0.000 0.942 27 K CA -0.781 55.522 56.287 0.028 0.000 0.798 27 K CB 1.732 34.239 32.500 0.012 0.000 1.267 27 K HN 0.481 nan 8.250 nan 0.000 0.434 28 N N 3.365 122.100 118.700 0.059 0.000 2.725 28 N HA -0.215 4.626 4.740 0.169 0.000 0.251 28 N C -0.773 174.798 175.510 0.102 0.000 1.031 28 N CA 0.826 53.919 53.050 0.071 0.000 0.720 28 N CB -0.969 37.555 38.487 0.060 0.000 0.930 28 N HN 0.897 nan 8.380 nan 0.000 0.543 29 N N -3.109 115.668 118.700 0.128 0.000 2.714 29 N HA -0.227 4.615 4.740 0.169 0.000 0.250 29 N C -0.042 175.625 175.510 0.262 0.000 1.117 29 N CA 1.511 54.672 53.050 0.185 0.000 0.719 29 N CB -1.115 37.461 38.487 0.147 0.000 1.081 29 N HN 0.788 nan 8.380 nan 0.000 0.557 30 A N -0.939 122.011 122.820 0.217 0.000 2.556 30 A HA 0.713 5.134 4.320 0.169 0.000 0.294 30 A C -0.266 177.344 177.584 0.042 0.000 1.091 30 A CA -0.507 51.657 52.037 0.211 0.000 0.704 30 A CB 1.831 20.922 19.000 0.151 0.000 1.300 30 A HN -0.029 nan 8.150 nan 0.000 0.406 31 V N 2.432 122.244 119.914 -0.171 0.000 2.406 31 V HA 0.281 4.502 4.120 0.169 0.000 0.272 31 V C -0.474 175.556 176.094 -0.107 0.000 1.043 31 V CA -0.382 61.775 62.300 -0.237 0.000 0.915 31 V CB 1.187 32.679 31.823 -0.552 0.000 0.988 31 V HN 0.768 nan 8.190 nan 0.000 0.466 32 Q N 4.983 124.761 119.800 -0.037 0.000 2.421 32 Q HA 0.381 4.822 4.340 0.169 0.000 0.242 32 Q C 0.826 176.829 176.000 0.005 0.000 1.024 32 Q CA -0.159 55.645 55.803 0.002 0.000 0.891 32 Q CB 1.512 30.258 28.738 0.012 0.000 1.222 32 Q HN 0.692 nan 8.270 nan 0.000 0.483 33 L N 0.812 122.039 121.223 0.006 0.000 2.046 33 L HA -0.110 4.331 4.340 0.169 0.000 0.208 33 L C 1.174 178.051 176.870 0.011 0.000 1.077 33 L CA 1.228 56.065 54.840 -0.006 0.000 0.747 33 L CB -0.254 41.779 42.059 -0.044 0.000 0.896 33 L HN 0.471 nan 8.230 nan 0.000 0.432 34 T N -2.436 112.158 114.554 0.066 0.000 2.929 34 T HA 0.266 4.717 4.350 0.169 0.000 0.284 34 T C -0.215 174.518 174.700 0.055 0.000 1.014 34 T CA -0.914 61.229 62.100 0.072 0.000 1.051 34 T CB 2.221 71.198 68.868 0.181 0.000 1.028 34 T HN -0.027 nan 8.240 nan 0.000 0.485 35 K N 1.321 121.735 120.400 0.022 0.000 2.436 35 K HA 0.275 4.696 4.320 0.169 0.000 0.275 35 K C -0.153 176.446 176.600 -0.002 0.000 0.999 35 K CA -0.081 56.204 56.287 -0.002 0.000 0.980 35 K CB 0.092 32.578 32.500 -0.024 0.000 0.919 35 K HN 0.941 nan 8.250 nan 0.000 0.484 36 T N 0.576 115.124 114.554 -0.011 0.000 2.912 36 T HA 0.256 4.707 4.350 0.169 0.000 0.299 36 T C -0.560 174.125 174.700 -0.025 0.000 1.052 36 T CA -1.126 60.967 62.100 -0.012 0.000 0.996 36 T CB 1.369 70.241 68.868 0.008 0.000 1.070 36 T HN 0.667 nan 8.240 nan 0.000 0.465 37 D N 1.317 121.698 120.400 -0.032 0.000 2.356 37 D HA 0.176 4.917 4.640 0.169 0.000 0.258 37 D C 1.753 178.041 176.300 -0.019 0.000 1.279 37 D CA -0.007 53.974 54.000 -0.032 0.000 1.016 37 D CB 0.028 40.806 40.800 -0.037 0.000 1.107 37 D HN 0.546 nan 8.370 nan 0.000 0.544 38 S N -1.160 114.529 115.700 -0.017 0.000 2.419 38 S HA -0.186 4.385 4.470 0.169 0.000 0.233 38 S C 1.141 175.738 174.600 -0.004 0.000 1.016 38 S CA 0.622 58.816 58.200 -0.011 0.000 0.974 38 S CB -0.577 62.616 63.200 -0.011 0.000 0.786 38 S HN 0.480 nan 8.310 nan 0.000 0.492 39 N N 1.291 119.989 118.700 -0.003 0.000 2.336 39 N HA 0.179 5.021 4.740 0.169 0.000 0.189 39 N C 1.227 176.743 175.510 0.010 0.000 1.113 39 N CA 0.765 53.817 53.050 0.005 0.000 0.858 39 N CB 0.407 38.897 38.487 0.006 0.000 0.970 39 N HN 0.692 nan 8.380 nan 0.000 0.471 40 G N 1.033 109.838 108.800 0.008 0.000 2.141 40 G HA2 -0.257 3.804 3.960 0.169 0.000 0.242 40 G HA3 -0.257 3.804 3.960 0.169 0.000 0.242 40 G C -0.226 174.687 174.900 0.023 0.000 0.982 40 G CA -0.314 44.795 45.100 0.015 0.000 0.662 40 G HN 0.399 nan 8.290 nan 0.000 0.527 41 N N 2.157 120.868 118.700 0.018 0.000 2.518 41 N HA 0.451 5.292 4.740 0.169 0.000 0.283 41 N C -2.306 173.217 175.510 0.021 0.000 1.119 41 N CA -1.357 51.712 53.050 0.032 0.000 0.983 41 N CB 1.611 40.117 38.487 0.030 0.000 1.139 41 N HN 0.153 nan 8.380 nan 0.000 0.465 42 P HA 0.022 nan 4.420 nan 0.000 0.272 42 P C -0.661 176.550 177.300 -0.148 0.000 1.223 42 P CA -0.169 62.972 63.100 0.067 0.000 0.784 42 P CB 1.072 32.906 31.700 0.223 0.000 0.923 43 V N -1.372 118.395 119.914 -0.245 0.000 3.074 43 V HA 0.877 5.099 4.120 0.169 0.000 0.314 43 V C -0.128 175.709 176.094 -0.429 0.000 1.117 43 V CA -1.356 60.637 62.300 -0.511 0.000 1.014 43 V CB 1.244 32.909 31.823 -0.263 0.000 1.057 43 V HN 0.724 nan 8.190 nan 0.000 0.438 44 A N 1.033 123.565 122.820 -0.480 0.000 2.272 44 A HA 0.682 5.104 4.320 0.169 0.000 0.275 44 A C 0.822 178.368 177.584 -0.064 0.000 1.096 44 A CA 0.255 52.217 52.037 -0.125 0.000 0.822 44 A CB 0.024 19.009 19.000 -0.025 0.000 1.088 44 A HN 2.209 nan 8.150 nan 0.000 0.495 45 S N -0.847 114.846 115.700 -0.011 0.000 3.572 45 S HA -0.108 4.463 4.470 0.169 0.000 0.394 45 S C -0.051 174.535 174.600 -0.022 0.000 0.923 45 S CA 1.106 59.296 58.200 -0.016 0.000 1.291 45 S CB -1.682 61.504 63.200 -0.024 0.000 0.914 45 S HN 1.657 nan 8.310 nan 0.000 0.545 46 T N 0.196 114.744 114.554 -0.011 0.000 2.916 46 T HA 0.693 5.144 4.350 0.169 0.000 0.305 46 T C -0.919 173.766 174.700 -0.025 0.000 1.119 46 T CA -0.445 61.645 62.100 -0.016 0.000 1.008 46 T CB 1.689 70.552 68.868 -0.008 0.000 1.129 46 T HN 0.317 nan 8.240 nan 0.000 0.480 47 V N 2.373 122.265 119.914 -0.037 0.000 2.888 47 V HA 0.933 5.154 4.120 0.169 0.000 0.309 47 V C 0.318 176.380 176.094 -0.053 0.000 1.114 47 V CA -0.481 61.782 62.300 -0.062 0.000 0.940 47 V CB 1.998 33.781 31.823 -0.066 0.000 1.021 47 V HN 1.258 nan 8.190 nan 0.000 0.426 48 G N 3.212 111.972 108.800 -0.067 0.000 2.720 48 G HA2 0.810 4.872 3.960 0.169 0.000 0.295 48 G HA3 0.810 4.872 3.960 0.169 0.000 0.295 48 G C -1.602 173.273 174.900 -0.040 0.000 1.437 48 G CA -0.801 44.279 45.100 -0.033 0.000 0.886 48 G HN 0.606 nan 8.290 nan 0.000 0.509 49 R N -0.267 120.232 120.500 -0.001 0.000 2.739 49 R HA 0.688 5.129 4.340 0.169 0.000 0.271 49 R C -0.922 175.390 176.300 0.020 0.000 1.010 49 R CA -0.937 55.178 56.100 0.025 0.000 0.897 49 R CB 2.489 32.813 30.300 0.040 0.000 1.236 49 R HN 0.733 nan 8.270 nan 0.000 0.466 50 I N -1.305 119.262 120.570 -0.004 0.000 2.769 50 I HA 0.662 4.933 4.170 0.169 0.000 0.298 50 I C -1.268 174.788 176.117 -0.102 0.000 1.128 50 I CA -1.178 60.036 61.300 -0.144 0.000 1.031 50 I CB 2.210 40.043 38.000 -0.279 0.000 1.235 50 I HN 0.353 nan 8.210 nan 0.000 0.423 51 L N 3.808 124.952 121.223 -0.133 0.000 2.409 51 L HA 0.506 4.947 4.340 0.169 0.000 0.262 51 L C -1.022 175.854 176.870 0.010 0.000 0.992 51 L CA -0.638 54.154 54.840 -0.081 0.000 0.817 51 L CB 2.597 44.582 42.059 -0.123 0.000 1.350 51 L HN 0.554 nan 8.230 nan 0.000 0.411 52 F N 0.854 120.791 119.950 -0.020 0.000 2.429 52 F HA 0.133 4.748 4.527 0.147 0.000 0.348 52 F C 1.511 177.231 175.800 -0.134 0.000 1.109 52 F CA 0.239 58.164 58.000 -0.124 0.000 1.232 52 F CB 1.582 40.393 39.000 -0.314 0.000 1.157 52 F HN 0.646 nan 8.300 nan 0.000 0.564 53 S N 4.213 119.437 115.700 -0.793 0.000 2.368 53 S HA 0.012 4.584 4.470 0.169 0.000 0.225 53 S C 1.051 175.429 174.600 -0.371 0.000 1.030 53 S CA 0.406 58.298 58.200 -0.514 0.000 0.999 53 S CB -0.829 62.076 63.200 -0.493 0.000 0.844 53 S HN 0.831 nan 8.310 nan 0.000 0.459 54 A N 2.124 124.663 122.820 -0.470 0.000 2.488 54 A HA 0.353 4.774 4.320 0.169 0.000 0.249 54 A C 0.251 177.921 177.584 0.144 0.000 1.083 54 A CA -0.427 51.586 52.037 -0.040 0.000 0.768 54 A CB -0.009 19.102 19.000 0.186 0.000 1.017 54 A HN 0.617 nan 8.150 nan 0.000 0.496 55 Q N 0.815 120.697 119.800 0.136 0.000 2.327 55 Q HA 0.407 4.848 4.340 0.169 0.000 0.254 55 Q C -0.654 175.585 176.000 0.398 0.000 0.952 55 Q CA -0.313 55.629 55.803 0.233 0.000 0.884 55 Q CB 1.355 30.213 28.738 0.199 0.000 1.224 55 Q HN 0.533 nan 8.270 nan 0.000 0.422 56 V N 1.866 121.969 119.914 0.315 0.000 2.427 56 V HA 0.097 4.318 4.120 0.169 0.000 0.286 56 V C -0.272 175.880 176.094 0.097 0.000 1.034 56 V CA -0.521 61.925 62.300 0.244 0.000 0.893 56 V CB 1.138 33.059 31.823 0.164 0.000 0.982 56 V HN 0.739 nan 8.190 nan 0.000 0.452 57 H N 3.968 122.844 119.070 -0.323 0.000 2.969 57 H HA 0.181 4.837 4.556 0.167 0.000 0.269 57 H C 0.754 175.854 175.328 -0.380 0.000 1.223 57 H CA -0.689 54.807 56.048 -0.920 0.000 1.400 57 H CB 1.026 30.052 29.762 -1.226 0.000 1.500 57 H HN 0.632 nan 8.280 nan 0.000 0.486 58 L N 7.107 128.269 121.223 -0.102 0.000 2.072 58 L HA 0.021 4.462 4.340 0.169 0.000 0.205 58 L C -0.055 176.917 176.870 0.170 0.000 1.079 58 L CA 0.947 55.846 54.840 0.097 0.000 0.752 58 L CB 0.063 42.250 42.059 0.214 0.000 0.906 58 L HN 0.625 nan 8.230 nan 0.000 0.436 59 W N -1.327 119.850 121.300 -0.204 0.000 3.146 59 W HA 0.481 5.239 4.660 0.164 0.000 0.319 59 W C -1.201 175.137 176.519 -0.301 0.000 1.258 59 W CA -0.980 56.239 57.345 -0.211 0.000 1.189 59 W CB 0.611 30.036 29.460 -0.058 0.000 1.412 59 W HN -0.084 nan 8.180 nan 0.000 0.567 60 E N 2.394 122.526 120.200 -0.113 0.000 2.220 60 E HA 0.152 4.603 4.350 0.169 0.000 0.256 60 E C 0.791 177.439 176.600 0.080 0.000 0.881 60 E CA -0.325 55.964 56.400 -0.185 0.000 0.766 60 E CB 2.309 31.860 29.700 -0.248 0.000 1.187 60 E HN 0.534 nan 8.360 nan 0.000 0.419 61 K N 2.172 122.589 120.400 0.028 0.000 2.009 61 K HA -0.195 4.226 4.320 0.169 0.000 0.210 61 K C 1.804 178.496 176.600 0.154 0.000 1.049 61 K CA 2.280 58.700 56.287 0.223 0.000 0.929 61 K CB -0.044 32.545 32.500 0.148 0.000 0.714 61 K HN 0.522 nan 8.250 nan 0.000 0.440 62 S N 0.232 115.989 115.700 0.095 0.000 2.370 62 S HA -0.173 4.398 4.470 0.169 0.000 0.226 62 S C 2.009 176.667 174.600 0.097 0.000 1.033 62 S CA 1.791 60.044 58.200 0.090 0.000 1.011 62 S CB -0.585 62.661 63.200 0.078 0.000 0.852 62 S HN 0.474 nan 8.310 nan 0.000 0.457 63 S N 0.061 115.820 115.700 0.099 0.000 2.575 63 S HA 0.319 4.890 4.470 0.169 0.000 0.215 63 S C 0.856 175.544 174.600 0.148 0.000 0.966 63 S CA 0.557 58.829 58.200 0.120 0.000 0.911 63 S CB -0.217 63.046 63.200 0.106 0.000 0.780 63 S HN 1.002 nan 8.310 nan 0.000 0.514 64 S N 0.694 116.481 115.700 0.146 0.000 3.698 64 S HA -0.179 4.392 4.470 0.169 0.000 0.338 64 S C 0.015 174.708 174.600 0.154 0.000 1.089 64 S CA 0.316 58.610 58.200 0.157 0.000 0.991 64 S CB -1.509 61.768 63.200 0.129 0.000 0.909 64 S HN 0.798 nan 8.310 nan 0.000 0.485 65 R N -0.059 120.514 120.500 0.122 0.000 2.668 65 R HA 0.771 5.212 4.340 0.169 0.000 0.279 65 R C -0.569 175.784 176.300 0.089 0.000 0.976 65 R CA -0.726 55.409 56.100 0.058 0.000 0.978 65 R CB 1.827 32.081 30.300 -0.077 0.000 1.133 65 R HN 0.159 nan 8.270 nan 0.000 0.484 66 V N 1.166 121.127 119.914 0.078 0.000 2.789 66 V HA 0.481 4.702 4.120 0.169 0.000 0.311 66 V C -0.248 175.921 176.094 0.124 0.000 1.073 66 V CA -1.108 61.285 62.300 0.155 0.000 0.921 66 V CB 1.903 33.836 31.823 0.184 0.000 1.009 66 V HN 0.954 nan 8.190 nan 0.000 0.426 67 A N 3.030 125.962 122.820 0.187 0.000 2.388 67 A HA 0.436 4.857 4.320 0.169 0.000 0.257 67 A C 0.142 177.885 177.584 0.265 0.000 1.095 67 A CA -0.153 51.998 52.037 0.190 0.000 0.791 67 A CB -0.020 19.117 19.000 0.230 0.000 1.029 67 A HN 0.963 nan 8.150 nan 0.000 0.489 68 N N 1.159 119.932 118.700 0.121 0.000 2.425 68 N HA 0.606 5.447 4.740 0.169 0.000 0.268 68 N C -1.017 174.537 175.510 0.072 0.000 0.991 68 N CA -0.478 52.579 53.050 0.011 0.000 0.931 68 N CB 0.526 38.970 38.487 -0.072 0.000 1.130 68 N HN 0.552 nan 8.380 nan 0.000 0.493 69 F N 0.689 120.667 119.950 0.046 0.000 2.613 69 F HA 0.543 5.178 4.527 0.181 0.000 0.314 69 F C -1.318 174.400 175.800 -0.137 0.000 1.075 69 F CA -0.931 56.988 58.000 -0.134 0.000 0.945 69 F CB 1.394 40.321 39.000 -0.122 0.000 1.310 69 F HN 0.311 nan 8.300 nan 0.000 0.467 70 Q N 1.160 120.942 119.800 -0.030 0.000 2.331 70 Q HA 0.562 5.003 4.340 0.169 0.000 0.272 70 Q C -1.570 174.400 176.000 -0.051 0.000 1.062 70 Q CA -1.103 54.694 55.803 -0.010 0.000 0.806 70 Q CB 2.445 31.129 28.738 -0.089 0.000 1.312 70 Q HN 0.812 nan 8.270 nan 0.000 0.431 71 S N 1.965 117.757 115.700 0.152 0.000 2.707 71 S HA 0.304 4.875 4.470 0.169 0.000 0.303 71 S C -1.390 173.379 174.600 0.281 0.000 1.132 71 S CA -0.449 57.916 58.200 0.276 0.000 1.046 71 S CB 1.120 64.415 63.200 0.158 0.000 1.004 71 S HN 0.480 nan 8.310 nan 0.000 0.483 72 Q N 4.276 124.281 119.800 0.341 0.000 2.316 72 Q HA 0.646 5.087 4.340 0.169 0.000 0.264 72 Q C -1.451 174.839 176.000 0.483 0.000 0.987 72 Q CA -0.554 55.376 55.803 0.212 0.000 0.852 72 Q CB 1.274 30.076 28.738 0.107 0.000 1.287 72 Q HN 0.744 nan 8.270 nan 0.000 0.448 73 F N -0.746 119.350 119.950 0.244 0.000 2.713 73 F HA 0.718 5.371 4.527 0.209 0.000 0.311 73 F C -1.235 174.646 175.800 0.135 0.000 1.141 73 F CA -1.007 57.147 58.000 0.257 0.000 0.939 73 F CB 1.064 40.235 39.000 0.285 0.000 1.325 73 F HN 0.352 nan 8.300 nan 0.000 0.453 74 S N 1.137 117.044 115.700 0.344 0.000 2.541 74 S HA 0.915 5.487 4.470 0.169 0.000 0.280 74 S C -1.304 173.443 174.600 0.244 0.000 1.112 74 S CA -0.621 57.663 58.200 0.141 0.000 0.925 74 S CB 2.051 65.285 63.200 0.057 0.000 1.067 74 S HN 1.460 nan 8.310 nan 0.000 0.479 75 F N -0.790 119.194 119.950 0.057 0.000 2.685 75 F HA 0.918 5.556 4.527 0.185 0.000 0.315 75 F C -0.862 174.979 175.800 0.069 0.000 1.126 75 F CA -0.748 57.276 58.000 0.040 0.000 0.950 75 F CB 1.262 40.262 39.000 0.000 0.000 1.360 75 F HN 0.850 nan 8.300 nan 0.000 0.469 76 S N 1.202 117.069 115.700 0.278 0.000 2.546 76 S HA 0.854 5.425 4.470 0.169 0.000 0.274 76 S C -1.672 173.100 174.600 0.288 0.000 1.121 76 S CA -0.861 57.453 58.200 0.190 0.000 0.887 76 S CB 1.793 65.058 63.200 0.108 0.000 1.094 76 S HN 0.883 nan 8.310 nan 0.000 0.474 77 L N 1.506 122.874 121.223 0.243 0.000 2.362 77 L HA 0.718 5.159 4.340 0.169 0.000 0.271 77 L C -0.405 176.509 176.870 0.073 0.000 1.002 77 L CA -0.675 54.253 54.840 0.146 0.000 0.818 77 L CB 2.134 44.316 42.059 0.205 0.000 1.298 77 L HN 0.795 nan 8.230 nan 0.000 0.420 78 K N 1.521 121.933 120.400 0.021 0.000 2.501 78 K HA 0.683 5.104 4.320 0.169 0.000 0.252 78 K C -1.568 175.039 176.600 0.011 0.000 0.934 78 K CA -0.313 55.987 56.287 0.022 0.000 0.797 78 K CB 2.294 34.815 32.500 0.034 0.000 1.270 78 K HN 0.555 nan 8.250 nan 0.000 0.431 79 S N 3.375 119.079 115.700 0.007 0.000 2.548 79 S HA 0.392 4.963 4.470 0.169 0.000 0.278 79 S C -2.344 172.249 174.600 -0.011 0.000 1.150 79 S CA -1.043 57.156 58.200 -0.001 0.000 0.907 79 S CB 1.448 64.618 63.200 -0.051 0.000 1.108 79 S HN 0.619 nan 8.310 nan 0.000 0.459 80 P HA 0.148 nan 4.420 nan 0.000 0.236 80 P C 0.156 177.435 177.300 -0.036 0.000 1.177 80 P CA 0.193 63.293 63.100 -0.000 0.000 0.773 80 P CB 0.075 31.795 31.700 0.035 0.000 0.878 81 L N 0.588 121.754 121.223 -0.095 0.000 2.439 81 L HA 0.138 4.579 4.340 0.169 0.000 0.261 81 L C 2.082 178.907 176.870 -0.075 0.000 1.153 81 L CA -0.211 54.553 54.840 -0.125 0.000 0.808 81 L CB 0.577 42.473 42.059 -0.272 0.000 1.126 81 L HN -0.099 nan 8.230 nan 0.000 0.460 82 S N -0.108 115.561 115.700 -0.053 0.000 2.453 82 S HA -0.040 4.531 4.470 0.169 0.000 0.231 82 S C 0.550 175.145 174.600 -0.008 0.000 1.005 82 S CA 0.375 58.560 58.200 -0.025 0.000 0.949 82 S CB -0.303 62.888 63.200 -0.017 0.000 0.774 82 S HN 0.765 nan 8.310 nan 0.000 0.510 83 N N 1.673 120.366 118.700 -0.011 0.000 2.791 83 N HA 0.480 5.321 4.740 0.169 0.000 0.265 83 N C -0.188 175.354 175.510 0.053 0.000 1.580 83 N CA -0.155 52.927 53.050 0.053 0.000 0.809 83 N CB 1.096 39.643 38.487 0.100 0.000 1.178 83 N HN 0.393 nan 8.380 nan 0.000 0.499 84 G N 0.318 109.129 108.800 0.019 0.000 2.432 84 G HA2 0.516 4.577 3.960 0.169 0.000 0.239 84 G HA3 0.516 4.577 3.960 0.169 0.000 0.239 84 G C -0.285 174.670 174.900 0.093 0.000 1.291 84 G CA -0.101 44.992 45.100 -0.012 0.000 0.863 84 G HN 0.476 nan 8.290 nan 0.000 0.560 85 A N 1.265 124.112 122.820 0.045 0.000 2.566 85 A HA 0.708 5.130 4.320 0.169 0.000 0.292 85 A C 0.227 177.945 177.584 0.222 0.000 1.112 85 A CA -0.571 51.531 52.037 0.108 0.000 0.707 85 A CB 1.445 20.305 19.000 -0.234 0.000 1.302 85 A HN 0.520 nan 8.150 nan 0.000 0.409 86 D N -0.463 120.112 120.400 0.292 0.000 2.454 86 D HA 0.393 5.134 4.640 0.169 0.000 0.219 86 D C 0.700 177.197 176.300 0.327 0.000 1.081 86 D CA 1.518 55.667 54.000 0.247 0.000 0.867 86 D CB 1.254 42.142 40.800 0.146 0.000 1.054 86 D HN 1.173 nan 8.370 nan 0.000 0.500 87 G N 0.998 110.042 108.800 0.406 0.000 2.347 87 G HA2 0.138 4.199 3.960 0.169 0.000 0.321 87 G HA3 0.138 4.199 3.960 0.169 0.000 0.321 87 G C -1.885 173.079 174.900 0.106 0.000 1.412 87 G CA -0.794 44.507 45.100 0.336 0.000 0.990 87 G HN 0.089 nan 8.290 nan 0.000 0.637 88 I N 0.075 120.712 120.570 0.111 0.000 2.785 88 I HA 0.861 5.132 4.170 0.169 0.000 0.302 88 I C -0.117 176.038 176.117 0.064 0.000 1.069 88 I CA -0.960 60.312 61.300 -0.046 0.000 1.045 88 I CB 1.940 39.793 38.000 -0.245 0.000 1.236 88 I HN 1.532 nan 8.210 nan 0.000 0.429 89 A N 5.629 128.485 122.820 0.060 0.000 2.486 89 A HA 0.602 5.023 4.320 0.169 0.000 0.300 89 A C -1.673 175.980 177.584 0.115 0.000 1.048 89 A CA -0.427 51.691 52.037 0.134 0.000 0.696 89 A CB 1.232 20.245 19.000 0.021 0.000 1.278 89 A HN 0.624 nan 8.150 nan 0.000 0.405 90 F N 3.348 123.250 119.950 -0.079 0.000 2.404 90 F HA 0.755 5.383 4.527 0.168 0.000 0.345 90 F C -0.815 174.891 175.800 -0.156 0.000 1.110 90 F CA -1.480 56.184 58.000 -0.559 0.000 1.130 90 F CB 0.633 39.318 39.000 -0.526 0.000 1.129 90 F HN 0.584 nan 8.300 nan 0.000 0.500 91 F N 5.183 124.400 119.950 -1.221 0.000 2.643 91 F HA 0.823 5.267 4.527 -0.138 0.000 0.314 91 F C -1.967 173.282 175.800 -0.918 0.000 1.096 91 F CA -2.064 55.406 58.000 -0.884 0.000 0.953 91 F CB 1.095 39.793 39.000 -0.503 0.000 1.345 91 F HN 0.283 nan 8.300 nan 0.000 0.468 92 I N 2.041 122.288 120.570 -0.538 0.000 2.499 92 I HA 0.814 5.085 4.170 0.169 0.000 0.288 92 I C -0.506 175.495 176.117 -0.194 0.000 1.048 92 I CA -0.847 60.166 61.300 -0.478 0.000 1.062 92 I CB 1.581 39.370 38.000 -0.351 0.000 1.238 92 I HN 1.071 nan 8.210 nan 0.000 0.426 93 A N 6.723 129.436 122.820 -0.178 0.000 2.568 93 A HA 0.875 5.296 4.320 0.169 0.000 0.291 93 A C -3.003 174.561 177.584 -0.033 0.000 1.159 93 A CA -1.575 50.440 52.037 -0.037 0.000 0.679 93 A CB 1.414 20.466 19.000 0.085 0.000 1.285 93 A HN 0.379 nan 8.150 nan 0.000 0.428 94 P HA 0.200 nan 4.420 nan 0.000 0.267 94 P C -2.018 175.279 177.300 -0.004 0.000 1.200 94 P CA -0.642 62.466 63.100 0.014 0.000 0.772 94 P CB 0.273 31.983 31.700 0.017 0.000 0.855 95 P HA -0.196 nan 4.420 nan 0.000 0.217 95 P C 0.512 177.792 177.300 -0.033 0.000 1.148 95 P CA 1.556 64.644 63.100 -0.019 0.000 0.828 95 P CB -0.220 31.471 31.700 -0.015 0.000 0.783 96 D N -2.581 117.803 120.400 -0.026 0.000 2.336 96 D HA -0.004 4.737 4.640 0.169 0.000 0.228 96 D C 0.237 176.523 176.300 -0.023 0.000 1.120 96 D CA 0.014 53.996 54.000 -0.029 0.000 0.839 96 D CB -1.308 39.474 40.800 -0.030 0.000 0.932 96 D HN -0.029 nan 8.370 nan 0.000 0.509 97 T N 0.556 115.102 114.554 -0.013 0.000 2.928 97 T HA 0.325 4.776 4.350 0.169 0.000 0.305 97 T C 0.140 174.836 174.700 -0.008 0.000 1.035 97 T CA 0.264 62.361 62.100 -0.004 0.000 1.145 97 T CB 0.336 69.233 68.868 0.048 0.000 0.963 97 T HN 0.431 nan 8.240 nan 0.000 0.545 98 T N 2.286 116.821 114.554 -0.033 0.000 2.865 98 T HA 0.574 5.025 4.350 0.169 0.000 0.294 98 T C 0.010 174.666 174.700 -0.073 0.000 1.119 98 T CA -1.016 61.061 62.100 -0.039 0.000 1.007 98 T CB 0.717 69.564 68.868 -0.035 0.000 1.225 98 T HN 0.556 nan 8.240 nan 0.000 0.515 99 I N 2.552 123.078 120.570 -0.073 0.000 2.581 99 I HA 0.196 4.467 4.170 0.169 0.000 0.285 99 I C -2.050 174.014 176.117 -0.089 0.000 1.129 99 I CA -1.544 59.696 61.300 -0.102 0.000 1.397 99 I CB 0.120 38.072 38.000 -0.081 0.000 1.399 99 I HN 0.464 nan 8.210 nan 0.000 0.537 100 P HA 0.014 nan 4.420 nan 0.000 0.271 100 P C -0.237 177.028 177.300 -0.057 0.000 1.216 100 P CA -0.200 62.851 63.100 -0.081 0.000 0.776 100 P CB 0.656 32.296 31.700 -0.099 0.000 0.881 101 S N 2.421 118.097 115.700 -0.040 0.000 2.537 101 S HA 0.317 4.888 4.470 0.169 0.000 0.286 101 S C 1.366 175.953 174.600 -0.022 0.000 1.299 101 S CA 0.798 58.981 58.200 -0.028 0.000 1.067 101 S CB -1.171 62.016 63.200 -0.021 0.000 0.864 101 S HN 0.900 nan 8.310 nan 0.000 0.494 102 G N 3.296 112.085 108.800 -0.018 0.000 2.198 102 G HA2 -0.276 3.786 3.960 0.169 0.000 0.260 102 G HA3 -0.276 3.786 3.960 0.169 0.000 0.260 102 G C 0.544 175.441 174.900 -0.006 0.000 1.025 102 G CA 0.637 45.733 45.100 -0.007 0.000 0.769 102 G HN 1.540 nan 8.290 nan 0.000 0.507 103 S N -0.641 115.045 115.700 -0.023 0.000 2.710 103 S HA 0.527 5.098 4.470 0.169 0.000 0.224 103 S C 1.455 176.042 174.600 -0.021 0.000 0.948 103 S CA 0.620 58.804 58.200 -0.027 0.000 0.949 103 S CB 0.586 63.743 63.200 -0.071 0.000 0.778 103 S HN 1.443 nan 8.310 nan 0.000 0.498 104 G N 0.614 109.408 108.800 -0.010 0.000 2.611 104 G HA2 0.483 4.544 3.960 0.169 0.000 0.273 104 G HA3 0.483 4.544 3.960 0.169 0.000 0.273 104 G C 0.917 175.833 174.900 0.026 0.000 1.305 104 G CA -0.137 44.959 45.100 -0.006 0.000 1.010 104 G HN 1.085 nan 8.290 nan 0.000 0.509 105 G N -0.360 108.452 108.800 0.020 0.000 2.622 105 G HA2 -0.045 4.016 3.960 0.169 0.000 0.307 105 G HA3 -0.045 4.016 3.960 0.169 0.000 0.307 105 G C 1.568 176.534 174.900 0.110 0.000 1.226 105 G CA 1.104 46.229 45.100 0.042 0.000 0.997 105 G HN 1.846 nan 8.290 nan 0.000 0.551 106 G N -0.179 108.751 108.800 0.216 0.000 2.586 106 G HA2 0.214 4.276 3.960 0.169 0.000 0.215 106 G HA3 0.214 4.276 3.960 0.169 0.000 0.215 106 G C 1.589 176.688 174.900 0.331 0.000 1.128 106 G CA 1.118 46.455 45.100 0.394 0.000 0.774 106 G HN 0.680 nan 8.290 nan 0.000 0.543 107 L N -0.218 121.103 121.223 0.163 0.000 2.591 107 L HA 0.300 4.741 4.340 0.169 0.000 0.228 107 L C 1.126 178.036 176.870 0.065 0.000 1.133 107 L CA -0.147 54.730 54.840 0.061 0.000 0.880 107 L CB -0.150 41.927 42.059 0.030 0.000 1.033 107 L HN 0.132 nan 8.230 nan 0.000 0.450 108 L N 0.422 121.670 121.223 0.042 0.000 4.312 108 L HA -0.321 4.120 4.340 0.169 0.000 0.427 108 L C 1.207 177.992 176.870 -0.141 0.000 1.149 108 L CA 0.454 55.271 54.840 -0.038 0.000 0.978 108 L CB -2.431 39.619 42.059 -0.015 0.000 1.963 108 L HN 0.577 nan 8.230 nan 0.000 0.970 109 G N -1.035 107.687 108.800 -0.130 0.000 2.155 109 G HA2 -0.326 3.735 3.960 0.169 0.000 0.257 109 G HA3 -0.326 3.735 3.960 0.169 0.000 0.257 109 G C 0.615 175.314 174.900 -0.334 0.000 0.983 109 G CA 0.541 45.523 45.100 -0.197 0.000 0.676 109 G HN 0.434 nan 8.290 nan 0.000 0.528 110 L N -2.243 118.763 121.223 -0.362 0.000 2.500 110 L HA 0.484 4.925 4.340 0.169 0.000 0.219 110 L C 0.698 177.080 176.870 -0.814 0.000 1.057 110 L CA 0.237 54.662 54.840 -0.691 0.000 0.854 110 L CB 0.198 41.763 42.059 -0.825 0.000 1.078 110 L HN 0.150 nan 8.230 nan 0.000 0.480 111 F N -0.342 119.480 119.950 -0.213 0.000 2.593 111 F HA 0.669 5.311 4.527 0.191 0.000 0.320 111 F C 0.328 176.039 175.800 -0.147 0.000 1.060 111 F CA -1.137 56.754 58.000 -0.182 0.000 0.940 111 F CB 1.201 40.071 39.000 -0.217 0.000 1.268 111 F HN -0.298 nan 8.300 nan 0.000 0.475 112 A N 2.157 125.022 122.820 0.076 0.000 2.310 112 A HA 0.574 4.995 4.320 0.169 0.000 0.299 112 A C -2.026 175.566 177.584 0.013 0.000 1.147 112 A CA -1.511 50.537 52.037 0.019 0.000 0.818 112 A CB 0.560 19.562 19.000 0.002 0.000 1.096 112 A HN 0.596 nan 8.150 nan 0.000 0.495 113 P HA -0.174 nan 4.420 nan 0.000 0.215 113 P C 1.664 178.955 177.300 -0.015 0.000 1.157 113 P CA 2.164 65.259 63.100 -0.008 0.000 0.874 113 P CB 0.177 31.886 31.700 0.014 0.000 0.790 114 G N -1.431 107.366 108.800 -0.005 0.000 2.448 114 G HA2 -0.180 3.881 3.960 0.169 0.000 0.219 114 G HA3 -0.180 3.881 3.960 0.169 0.000 0.219 114 G C 1.052 175.943 174.900 -0.014 0.000 1.127 114 G CA 1.605 46.702 45.100 -0.006 0.000 0.766 114 G HN 0.424 nan 8.290 nan 0.000 0.552 115 T N -3.453 111.092 114.554 -0.014 0.000 3.231 115 T HA 0.604 5.055 4.350 0.169 0.000 0.292 115 T C 1.952 176.627 174.700 -0.042 0.000 1.001 115 T CA 0.827 62.918 62.100 -0.016 0.000 0.920 115 T CB 0.806 69.681 68.868 0.011 0.000 1.140 115 T HN 0.220 nan 8.240 nan 0.000 0.525 116 A N 1.981 124.738 122.820 -0.106 0.000 2.032 116 A HA -0.103 4.318 4.320 0.169 0.000 0.221 116 A C 2.036 179.329 177.584 -0.485 0.000 1.165 116 A CA 1.240 53.095 52.037 -0.304 0.000 0.645 116 A CB -0.442 18.315 19.000 -0.405 0.000 0.807 116 A HN 0.638 nan 8.150 nan 0.000 0.453 117 Q N -0.998 118.627 119.800 -0.290 0.000 2.155 117 Q HA 0.122 4.563 4.340 0.169 0.000 0.220 117 Q C -0.351 175.566 176.000 -0.137 0.000 0.819 117 Q CA -0.340 55.311 55.803 -0.253 0.000 1.032 117 Q CB 0.329 28.957 28.738 -0.183 0.000 1.151 117 Q HN 0.501 nan 8.270 nan 0.000 0.487 118 N N 1.403 120.045 118.700 -0.096 0.000 2.589 118 N HA 0.013 4.854 4.740 0.169 0.000 0.232 118 N C 0.877 176.375 175.510 -0.021 0.000 1.015 118 N CA 0.206 53.230 53.050 -0.043 0.000 0.931 118 N CB 1.277 39.751 38.487 -0.021 0.000 1.150 118 N HN 0.144 nan 8.380 nan 0.000 0.512 119 T N -0.448 114.094 114.554 -0.021 0.000 2.849 119 T HA -0.179 4.272 4.350 0.169 0.000 0.270 119 T C 1.603 176.317 174.700 0.023 0.000 1.066 119 T CA 1.640 63.743 62.100 0.005 0.000 1.130 119 T CB -0.234 68.635 68.868 0.003 0.000 0.864 119 T HN 0.410 nan 8.240 nan 0.000 0.481 120 S N 0.633 116.343 115.700 0.017 0.000 2.593 120 S HA 0.531 5.102 4.470 0.169 0.000 0.217 120 S C 1.819 176.434 174.600 0.024 0.000 0.966 120 S CA 0.031 58.244 58.200 0.022 0.000 0.914 120 S CB -0.162 63.048 63.200 0.017 0.000 0.776 120 S HN 0.705 nan 8.310 nan 0.000 0.523 121 A N 1.156 123.991 122.820 0.026 0.000 2.390 121 A HA 0.413 4.834 4.320 0.169 0.000 0.232 121 A C 0.405 178.013 177.584 0.039 0.000 1.233 121 A CA -0.521 51.533 52.037 0.027 0.000 0.907 121 A CB 0.100 19.113 19.000 0.021 0.000 0.967 121 A HN 0.449 nan 8.150 nan 0.000 0.512 122 N N -0.193 118.540 118.700 0.055 0.000 2.321 122 N HA 0.421 5.262 4.740 0.169 0.000 0.290 122 N C -1.279 174.258 175.510 0.045 0.000 1.212 122 N CA -0.346 52.741 53.050 0.061 0.000 0.767 122 N CB 1.361 39.944 38.487 0.160 0.000 1.494 122 N HN 0.204 nan 8.380 nan 0.000 0.479 123 Q N 1.121 120.930 119.800 0.015 0.000 2.891 123 Q HA 0.483 4.924 4.340 0.169 0.000 0.242 123 Q C -1.613 174.382 176.000 -0.008 0.000 0.959 123 Q CA -0.357 55.459 55.803 0.020 0.000 0.707 123 Q CB 1.962 30.717 28.738 0.029 0.000 1.283 123 Q HN 0.325 nan 8.270 nan 0.000 0.480 124 V N 2.750 122.663 119.914 -0.001 0.000 3.023 124 V HA 0.557 4.778 4.120 0.169 0.000 0.294 124 V C -1.923 174.177 176.094 0.011 0.000 1.324 124 V CA -0.489 61.793 62.300 -0.030 0.000 0.979 124 V CB 2.216 33.937 31.823 -0.171 0.000 1.093 124 V HN 0.595 nan 8.190 nan 0.000 0.434 125 I N 5.542 126.110 120.570 -0.004 0.000 2.436 125 I HA 0.881 5.152 4.170 0.169 0.000 0.289 125 I C -0.002 176.110 176.117 -0.008 0.000 1.010 125 I CA -0.459 60.850 61.300 0.016 0.000 1.098 125 I CB 1.867 39.880 38.000 0.021 0.000 1.266 125 I HN 0.890 nan 8.210 nan 0.000 0.434 126 A N 5.600 128.437 122.820 0.029 0.000 2.539 126 A HA 0.833 5.254 4.320 0.169 0.000 0.296 126 A C -1.427 176.200 177.584 0.073 0.000 1.073 126 A CA -0.522 51.530 52.037 0.023 0.000 0.700 126 A CB 2.048 21.051 19.000 0.004 0.000 1.296 126 A HN 0.351 nan 8.150 nan 0.000 0.405 127 V N 2.455 122.449 119.914 0.134 0.000 2.350 127 V HA 0.408 4.629 4.120 0.169 0.000 0.285 127 V C -0.105 175.993 176.094 0.005 0.000 1.014 127 V CA -0.345 62.016 62.300 0.102 0.000 0.831 127 V CB 1.017 33.021 31.823 0.301 0.000 1.000 127 V HN 1.002 nan 8.190 nan 0.000 0.433 128 E N 4.153 124.248 120.200 -0.174 0.000 2.222 128 E HA 0.671 5.122 4.350 0.169 0.000 0.272 128 E C -1.589 174.657 176.600 -0.590 0.000 0.982 128 E CA -0.743 55.550 56.400 -0.178 0.000 0.842 128 E CB 1.808 31.484 29.700 -0.040 0.000 1.144 128 E HN 0.399 nan 8.360 nan 0.000 0.397 129 F N 1.543 121.405 119.950 -0.147 0.000 2.443 129 F HA 0.230 4.852 4.527 0.158 0.000 0.369 129 F C -0.387 175.387 175.800 -0.044 0.000 1.090 129 F CA -0.940 56.855 58.000 -0.341 0.000 1.129 129 F CB 1.260 39.987 39.000 -0.454 0.000 1.367 129 F HN 0.434 nan 8.300 nan 0.000 0.465 130 D N 1.673 122.067 120.400 -0.011 0.000 2.317 130 D HA 0.160 4.901 4.640 0.169 0.000 0.234 130 D C 1.001 177.443 176.300 0.237 0.000 1.112 130 D CA 0.056 54.079 54.000 0.040 0.000 0.840 130 D CB 1.532 42.147 40.800 -0.309 0.000 1.078 130 D HN 0.568 nan 8.370 nan 0.000 0.486 131 T N 0.798 115.598 114.554 0.410 0.000 3.040 131 T HA 0.182 4.633 4.350 0.169 0.000 0.250 131 T C 0.420 175.412 174.700 0.487 0.000 1.058 131 T CA -0.334 62.033 62.100 0.445 0.000 0.988 131 T CB -0.072 69.031 68.868 0.391 0.000 0.993 131 T HN 0.198 nan 8.240 nan 0.000 0.519 132 F N 3.208 123.325 119.950 0.278 0.000 2.477 132 F HA 0.522 5.151 4.527 0.169 0.000 0.335 132 F C -0.805 175.098 175.800 0.171 0.000 1.130 132 F CA -2.068 56.004 58.000 0.120 0.000 0.948 132 F CB 1.502 40.537 39.000 0.060 0.000 1.154 132 F HN 0.211 nan 8.300 nan 0.000 0.439 133 Y N 3.508 123.523 120.300 -0.475 0.000 2.742 133 Y HA 0.663 5.312 4.550 0.166 0.000 0.248 133 Y C 0.131 175.719 175.900 -0.521 0.000 1.132 133 Y CA -1.175 56.713 58.100 -0.355 0.000 1.142 133 Y CB -0.977 37.394 38.460 -0.148 0.000 1.222 133 Y HN 0.575 nan 8.280 nan 0.000 0.575 134 A N 1.894 124.059 122.820 -1.091 0.000 2.563 134 A HA 0.014 4.435 4.320 0.169 0.000 0.256 134 A C 1.141 178.493 177.584 -0.386 0.000 1.056 134 A CA 0.012 51.625 52.037 -0.706 0.000 0.775 134 A CB 0.361 18.982 19.000 -0.632 0.000 0.973 134 A HN 0.556 nan 8.150 nan 0.000 0.516 135 Q N 1.634 121.273 119.800 -0.269 0.000 2.508 135 Q HA -0.160 4.281 4.340 0.169 0.000 0.214 135 Q C 1.174 177.062 176.000 -0.187 0.000 0.979 135 Q CA 1.587 57.262 55.803 -0.214 0.000 0.911 135 Q CB -0.044 28.609 28.738 -0.141 0.000 0.969 135 Q HN 1.012 nan 8.270 nan 0.000 0.504 136 D N -1.149 119.154 120.400 -0.162 0.000 2.240 136 D HA -0.064 4.677 4.640 0.169 0.000 0.206 136 D C 1.595 177.835 176.300 -0.101 0.000 0.963 136 D CA 1.268 55.205 54.000 -0.105 0.000 0.863 136 D CB 0.032 40.792 40.800 -0.065 0.000 0.973 136 D HN 0.180 nan 8.370 nan 0.000 0.501 137 S N -0.094 115.536 115.700 -0.117 0.000 2.591 137 S HA 0.068 4.639 4.470 0.169 0.000 0.235 137 S C 1.050 175.456 174.600 -0.323 0.000 1.074 137 S CA -0.364 57.785 58.200 -0.085 0.000 0.925 137 S CB -0.548 62.694 63.200 0.070 0.000 0.818 137 S HN 0.097 nan 8.310 nan 0.000 0.535 138 N N 2.965 121.365 118.700 -0.500 0.000 3.322 138 N HA 0.145 4.986 4.740 0.169 0.000 0.290 138 N C 0.640 175.438 175.510 -1.188 0.000 1.297 138 N CA 0.469 52.780 53.050 -1.231 0.000 1.167 138 N CB 0.739 38.825 38.487 -0.669 0.000 1.434 138 N HN 0.646 nan 8.380 nan 0.000 0.526 139 T N -2.122 111.889 114.554 -0.904 0.000 2.897 139 T HA -0.155 4.296 4.350 0.169 0.000 0.271 139 T C 1.561 176.065 174.700 -0.327 0.000 1.084 139 T CA 0.715 62.557 62.100 -0.431 0.000 1.123 139 T CB -0.389 68.381 68.868 -0.164 0.000 0.865 139 T HN 0.673 nan 8.240 nan 0.000 0.496 140 W N 1.378 122.652 121.300 -0.043 0.000 2.678 140 W HA 0.411 5.174 4.660 0.171 0.000 0.256 140 W C -0.287 176.175 176.519 -0.095 0.000 1.280 140 W CA -0.710 56.593 57.345 -0.070 0.000 1.345 140 W CB -0.379 29.033 29.460 -0.080 0.000 1.118 140 W HN -0.061 nan 8.180 nan 0.000 0.629 141 D N 2.994 123.155 120.400 -0.398 0.000 2.313 141 D HA 0.153 4.894 4.640 0.169 0.000 0.247 141 D C -1.794 174.307 176.300 -0.332 0.000 1.094 141 D CA -1.645 52.206 54.000 -0.247 0.000 0.925 141 D CB 0.766 41.476 40.800 -0.150 0.000 1.188 141 D HN -0.104 nan 8.370 nan 0.000 0.430 142 P HA 0.077 nan 4.420 nan 0.000 0.274 142 P C -0.243 176.621 177.300 -0.726 0.000 1.246 142 P CA -0.453 62.233 63.100 -0.690 0.000 0.795 142 P CB 0.695 31.776 31.700 -1.032 0.000 1.006 143 N N 0.851 119.161 118.700 -0.650 0.000 3.303 143 N HA 0.154 4.996 4.740 0.169 0.000 0.304 143 N C -1.205 174.005 175.510 -0.501 0.000 1.302 143 N CA -0.236 52.621 53.050 -0.321 0.000 1.213 143 N CB -1.188 37.259 38.487 -0.067 0.000 1.481 143 N HN 0.305 nan 8.380 nan 0.000 0.546 144 Y N -2.817 116.965 120.300 -0.864 0.000 2.717 144 Y HA 0.425 5.075 4.550 0.168 0.000 0.345 144 Y C -3.195 172.243 175.900 -0.771 0.000 1.187 144 Y CA -2.372 55.064 58.100 -1.106 0.000 1.128 144 Y CB -0.082 38.156 38.460 -0.370 0.000 1.360 144 Y HN -0.076 nan 8.280 nan 0.000 0.467 145 P HA 0.177 nan 4.420 nan 0.000 0.269 145 P C -0.885 176.718 177.300 0.506 0.000 1.209 145 P CA 0.946 64.172 63.100 0.210 0.000 0.776 145 P CB 0.826 32.618 31.700 0.154 0.000 0.876 146 H N 0.598 119.948 119.070 0.466 0.000 3.014 146 H HA 0.504 5.162 4.556 0.170 0.000 0.337 146 H C -1.179 174.252 175.328 0.171 0.000 1.320 146 H CA -1.081 55.199 56.048 0.387 0.000 1.128 146 H CB 0.585 30.518 29.762 0.285 0.000 1.862 146 H HN 0.218 nan 8.280 nan 0.000 0.536 147 I N 0.972 121.570 120.570 0.048 0.000 2.377 147 I HA 0.541 4.812 4.170 0.169 0.000 0.293 147 I C 0.442 176.507 176.117 -0.086 0.000 0.987 147 I CA -0.397 60.690 61.300 -0.355 0.000 1.185 147 I CB 1.844 39.572 38.000 -0.452 0.000 1.341 147 I HN 0.770 nan 8.210 nan 0.000 0.455 148 G N 6.361 115.076 108.800 -0.142 0.000 2.563 148 G HA2 0.732 4.793 3.960 0.169 0.000 0.302 148 G HA3 0.732 4.793 3.960 0.169 0.000 0.302 148 G C -1.124 173.734 174.900 -0.070 0.000 1.301 148 G CA -0.523 44.573 45.100 -0.006 0.000 0.965 148 G HN 0.446 nan 8.290 nan 0.000 0.480 149 I N 1.565 122.098 120.570 -0.061 0.000 2.339 149 I HA 0.260 4.531 4.170 0.169 0.000 0.290 149 I C -1.035 175.020 176.117 -0.103 0.000 0.994 149 I CA -0.748 60.511 61.300 -0.069 0.000 1.191 149 I CB 1.846 39.791 38.000 -0.092 0.000 1.343 149 I HN 0.224 nan 8.210 nan 0.000 0.458 150 D N 6.558 126.935 120.400 -0.038 0.000 2.256 150 D HA 0.379 5.120 4.640 0.169 0.000 0.240 150 D C -0.566 175.742 176.300 0.014 0.000 1.062 150 D CA -0.167 53.823 54.000 -0.017 0.000 0.832 150 D CB 2.608 43.453 40.800 0.074 0.000 1.135 150 D HN 0.035 nan 8.370 nan 0.000 0.484 151 V N 3.997 123.901 119.914 -0.016 0.000 2.305 151 V HA 0.198 4.419 4.120 0.169 0.000 0.275 151 V C 0.169 176.296 176.094 0.055 0.000 1.020 151 V CA -0.839 61.479 62.300 0.030 0.000 0.811 151 V CB 0.636 32.474 31.823 0.025 0.000 1.031 151 V HN 0.545 nan 8.190 nan 0.000 0.439 152 N N 1.690 120.470 118.700 0.134 0.000 2.753 152 N HA -0.181 4.660 4.740 0.169 0.000 0.251 152 N C 0.048 175.639 175.510 0.135 0.000 1.097 152 N CA 1.615 54.773 53.050 0.180 0.000 0.786 152 N CB -0.711 37.828 38.487 0.088 0.000 1.137 152 N HN 0.798 nan 8.380 nan 0.000 0.566 153 S N -1.049 114.626 115.700 -0.042 0.000 2.543 153 S HA 0.488 5.059 4.470 0.169 0.000 0.274 153 S C 0.419 174.483 174.600 -0.893 0.000 1.149 153 S CA -0.700 57.176 58.200 -0.539 0.000 0.866 153 S CB 1.088 64.108 63.200 -0.300 0.000 1.111 153 S HN 0.021 nan 8.310 nan 0.000 0.457 154 I N 2.989 122.736 120.570 -1.371 0.000 2.830 154 I HA 0.235 4.506 4.170 0.169 0.000 0.263 154 I C 1.202 176.945 176.117 -0.624 0.000 1.230 154 I CA 0.812 61.450 61.300 -1.104 0.000 1.480 154 I CB -0.234 36.938 38.000 -1.379 0.000 1.095 154 I HN 0.634 nan 8.210 nan 0.000 0.455 155 R N 1.083 121.305 120.500 -0.463 0.000 2.248 155 R HA 0.217 4.658 4.340 0.169 0.000 0.337 155 R C -0.157 176.068 176.300 -0.125 0.000 1.106 155 R CA -0.116 55.895 56.100 -0.148 0.000 0.959 155 R CB 0.178 30.434 30.300 -0.074 0.000 1.075 155 R HN 0.201 nan 8.270 nan 0.000 0.480 156 S N 2.620 118.282 115.700 -0.062 0.000 2.558 156 S HA -0.073 4.498 4.470 0.169 0.000 0.293 156 S C 1.693 176.224 174.600 -0.115 0.000 1.292 156 S CA -0.216 57.937 58.200 -0.079 0.000 1.063 156 S CB 1.222 64.410 63.200 -0.019 0.000 0.831 156 S HN 0.623 nan 8.310 nan 0.000 0.499 157 V N -0.119 119.673 119.914 -0.205 0.000 3.141 157 V HA 0.270 4.491 4.120 0.169 0.000 0.265 157 V C 0.547 176.514 176.094 -0.212 0.000 1.126 157 V CA 1.118 63.261 62.300 -0.261 0.000 1.141 157 V CB -0.940 30.530 31.823 -0.587 0.000 0.743 157 V HN 0.743 nan 8.190 nan 0.000 0.492 158 K N 0.147 120.445 120.400 -0.170 0.000 2.589 158 K HA 0.536 4.957 4.320 0.169 0.000 0.265 158 K C -0.979 175.612 176.600 -0.014 0.000 0.935 158 K CA 0.241 56.489 56.287 -0.064 0.000 0.850 158 K CB 2.148 34.618 32.500 -0.051 0.000 1.372 158 K HN 0.433 nan 8.250 nan 0.000 0.420 159 T N -0.986 113.591 114.554 0.038 0.000 2.883 159 T HA 0.753 5.204 4.350 0.169 0.000 0.301 159 T C -0.774 174.016 174.700 0.149 0.000 1.158 159 T CA -0.713 61.444 62.100 0.095 0.000 1.007 159 T CB 1.475 70.377 68.868 0.057 0.000 1.186 159 T HN 0.489 nan 8.240 nan 0.000 0.499 160 V N -1.268 118.768 119.914 0.203 0.000 2.925 160 V HA 0.717 4.938 4.120 0.169 0.000 0.311 160 V C -0.215 176.048 176.094 0.282 0.000 1.104 160 V CA -1.393 61.031 62.300 0.207 0.000 0.954 160 V CB 1.733 33.665 31.823 0.183 0.000 1.022 160 V HN 1.247 nan 8.190 nan 0.000 0.427 161 K N 1.858 122.349 120.400 0.152 0.000 2.448 161 K HA 0.264 4.686 4.320 0.169 0.000 0.278 161 K C -1.189 175.605 176.600 0.324 0.000 1.009 161 K CA -0.108 56.219 56.287 0.067 0.000 0.995 161 K CB 0.604 32.925 32.500 -0.298 0.000 0.917 161 K HN 0.847 nan 8.250 nan 0.000 0.481 162 W N 3.621 124.966 121.300 0.076 0.000 3.033 162 W HA 0.304 5.067 4.660 0.172 0.000 0.336 162 W C -1.647 174.899 176.519 0.046 0.000 1.173 162 W CA -0.940 56.353 57.345 -0.087 0.000 1.185 162 W CB 1.420 30.770 29.460 -0.183 0.000 1.425 162 W HN 0.534 nan 8.180 nan 0.000 0.536 163 D N 3.591 123.684 120.400 -0.512 0.000 2.303 163 D HA 0.254 4.995 4.640 0.169 0.000 0.236 163 D C -0.734 174.993 176.300 -0.954 0.000 1.068 163 D CA -0.512 53.222 54.000 -0.443 0.000 0.830 163 D CB 1.089 41.873 40.800 -0.026 0.000 1.109 163 D HN 0.450 nan 8.370 nan 0.000 0.496 164 R N 3.885 123.909 120.500 -0.794 0.000 2.298 164 R HA 0.392 4.833 4.340 0.169 0.000 0.310 164 R C -0.424 175.679 176.300 -0.329 0.000 1.068 164 R CA -0.381 55.306 56.100 -0.687 0.000 0.957 164 R CB 0.474 30.548 30.300 -0.377 0.000 1.003 164 R HN 0.403 nan 8.270 nan 0.000 0.454 165 R N 3.376 123.742 120.500 -0.223 0.000 2.435 165 R HA 0.111 4.552 4.340 0.169 0.000 0.308 165 R C -1.229 175.023 176.300 -0.080 0.000 0.975 165 R CA -0.826 55.139 56.100 -0.225 0.000 0.867 165 R CB 1.513 31.513 30.300 -0.500 0.000 1.171 165 R HN 0.666 nan 8.270 nan 0.000 0.470 166 D N 1.055 121.419 120.400 -0.060 0.000 2.487 166 D HA 0.116 4.857 4.640 0.169 0.000 0.243 166 D C 1.273 177.572 176.300 -0.002 0.000 1.154 166 D CA 2.017 56.009 54.000 -0.013 0.000 0.876 166 D CB 0.630 41.419 40.800 -0.018 0.000 1.161 166 D HN 0.734 nan 8.370 nan 0.000 0.478 167 G N 2.800 111.619 108.800 0.031 0.000 2.189 167 G HA2 -0.331 3.731 3.960 0.169 0.000 0.267 167 G HA3 -0.331 3.731 3.960 0.169 0.000 0.267 167 G C 0.244 175.169 174.900 0.041 0.000 0.975 167 G CA 0.275 45.397 45.100 0.036 0.000 0.644 167 G HN 0.586 nan 8.290 nan 0.000 0.537 168 Q N 0.625 120.453 119.800 0.046 0.000 2.241 168 Q HA 0.560 5.001 4.340 0.169 0.000 0.254 168 Q C -0.151 175.932 176.000 0.138 0.000 0.917 168 Q CA -0.296 55.550 55.803 0.072 0.000 0.919 168 Q CB 1.443 30.179 28.738 -0.002 0.000 1.237 168 Q HN 0.249 nan 8.270 nan 0.000 0.434 169 S N 2.051 117.810 115.700 0.098 0.000 2.548 169 S HA 0.263 4.834 4.470 0.169 0.000 0.277 169 S C -0.577 173.993 174.600 -0.050 0.000 1.315 169 S CA -0.519 57.681 58.200 -0.000 0.000 1.050 169 S CB 0.394 63.597 63.200 0.004 0.000 0.918 169 S HN 0.360 nan 8.310 nan 0.000 0.497 170 L N 4.375 125.362 121.223 -0.394 0.000 2.296 170 L HA 0.472 4.913 4.340 0.169 0.000 0.286 170 L C -0.517 176.061 176.870 -0.487 0.000 1.023 170 L CA -0.235 54.250 54.840 -0.592 0.000 0.812 170 L CB 1.003 42.495 42.059 -0.945 0.000 1.223 170 L HN 0.477 nan 8.230 nan 0.000 0.421 171 N N 3.890 122.404 118.700 -0.311 0.000 2.438 171 N HA 0.515 5.356 4.740 0.169 0.000 0.282 171 N C -1.307 174.029 175.510 -0.289 0.000 1.037 171 N CA -0.224 52.684 53.050 -0.236 0.000 0.942 171 N CB 2.161 40.576 38.487 -0.120 0.000 1.136 171 N HN 0.359 nan 8.380 nan 0.000 0.481 172 V N 2.668 122.316 119.914 -0.444 0.000 2.735 172 V HA 0.462 4.683 4.120 0.169 0.000 0.310 172 V C -0.561 175.256 176.094 -0.461 0.000 1.061 172 V CA -0.880 61.113 62.300 -0.511 0.000 0.913 172 V CB 2.177 33.462 31.823 -0.896 0.000 1.005 172 V HN 0.417 nan 8.190 nan 0.000 0.428 173 L N 5.313 126.414 121.223 -0.204 0.000 2.376 173 L HA 0.761 5.202 4.340 0.169 0.000 0.275 173 L C -0.837 176.037 176.870 0.008 0.000 0.987 173 L CA -0.111 54.676 54.840 -0.089 0.000 0.828 173 L CB 1.820 43.854 42.059 -0.041 0.000 1.249 173 L HN 0.461 nan 8.230 nan 0.000 0.409 174 V N 4.256 124.220 119.914 0.082 0.000 2.384 174 V HA 0.696 4.917 4.120 0.169 0.000 0.287 174 V C -0.042 176.164 176.094 0.187 0.000 1.020 174 V CA -0.289 62.131 62.300 0.199 0.000 0.850 174 V CB 1.738 33.770 31.823 0.348 0.000 0.987 174 V HN 0.870 nan 8.190 nan 0.000 0.436 175 T N 5.043 119.663 114.554 0.111 0.000 2.893 175 T HA 0.653 5.104 4.350 0.169 0.000 0.291 175 T C -1.296 173.338 174.700 -0.109 0.000 1.028 175 T CA -0.357 61.727 62.100 -0.026 0.000 0.995 175 T CB 1.828 70.663 68.868 -0.056 0.000 1.051 175 T HN 0.431 nan 8.240 nan 0.000 0.470 176 F N 3.186 122.779 119.950 -0.595 0.000 2.539 176 F HA 0.554 5.185 4.527 0.173 0.000 0.318 176 F C -0.771 174.779 175.800 -0.417 0.000 1.135 176 F CA -1.038 56.598 58.000 -0.606 0.000 0.915 176 F CB 1.325 39.642 39.000 -1.139 0.000 1.176 176 F HN 0.399 nan 8.300 nan 0.000 0.440 177 N N 8.162 126.261 118.700 -1.002 0.000 2.476 177 N HA 0.337 5.178 4.740 0.169 0.000 0.257 177 N C -2.148 172.754 175.510 -1.013 0.000 0.970 177 N CA -2.310 50.298 53.050 -0.736 0.000 0.938 177 N CB 2.330 40.563 38.487 -0.424 0.000 1.144 177 N HN 0.348 nan 8.380 nan 0.000 0.500 178 P HA -0.055 nan 4.420 nan 0.000 0.222 178 P C 0.858 178.009 177.300 -0.249 0.000 1.147 178 P CA 0.788 63.640 63.100 -0.413 0.000 0.790 178 P CB 0.583 32.231 31.700 -0.087 0.000 0.780 179 S N 0.079 115.640 115.700 -0.232 0.000 2.368 179 S HA -0.077 4.494 4.470 0.169 0.000 0.224 179 S C 1.977 176.487 174.600 -0.151 0.000 1.029 179 S CA 2.127 60.239 58.200 -0.146 0.000 0.988 179 S CB -1.032 62.096 63.200 -0.120 0.000 0.838 179 S HN 0.445 nan 8.310 nan 0.000 0.462 180 T N -1.578 112.851 114.554 -0.208 0.000 3.022 180 T HA 0.293 4.744 4.350 0.169 0.000 0.250 180 T C 0.616 175.203 174.700 -0.189 0.000 1.060 180 T CA -0.178 61.819 62.100 -0.172 0.000 1.013 180 T CB -0.119 68.653 68.868 -0.160 0.000 0.982 180 T HN 0.292 nan 8.240 nan 0.000 0.508 181 R N 0.488 120.806 120.500 -0.303 0.000 3.875 181 R HA -0.111 4.330 4.340 0.169 0.000 0.321 181 R C -1.202 175.036 176.300 -0.104 0.000 1.196 181 R CA 0.467 56.438 56.100 -0.215 0.000 0.868 181 R CB -2.317 27.977 30.300 -0.009 0.000 1.333 181 R HN 0.407 nan 8.270 nan 0.000 0.522 182 N N 0.928 119.483 118.700 -0.242 0.000 2.434 182 N HA 0.264 5.105 4.740 0.169 0.000 0.272 182 N C -0.758 174.762 175.510 0.016 0.000 1.040 182 N CA -0.435 52.568 53.050 -0.079 0.000 0.956 182 N CB 1.128 39.557 38.487 -0.097 0.000 1.108 182 N HN 0.082 nan 8.380 nan 0.000 0.481 183 L N 2.965 124.323 121.223 0.225 0.000 2.262 183 L HA 0.430 4.871 4.340 0.169 0.000 0.288 183 L C -0.859 176.125 176.870 0.190 0.000 1.035 183 L CA -0.282 54.743 54.840 0.307 0.000 0.820 183 L CB 0.320 42.609 42.059 0.384 0.000 1.204 183 L HN 0.430 nan 8.230 nan 0.000 0.424 184 D N 4.337 124.812 120.400 0.125 0.000 2.185 184 D HA 0.487 5.228 4.640 0.169 0.000 0.247 184 D C -0.874 175.498 176.300 0.120 0.000 1.027 184 D CA -0.144 53.915 54.000 0.098 0.000 0.861 184 D CB 2.650 43.474 40.800 0.041 0.000 1.202 184 D HN 0.254 nan 8.370 nan 0.000 0.453 185 V N 1.932 121.916 119.914 0.116 0.000 2.531 185 V HA 0.395 4.616 4.120 0.169 0.000 0.301 185 V C -0.194 175.960 176.094 0.099 0.000 1.034 185 V CA -0.746 61.628 62.300 0.123 0.000 0.865 185 V CB 2.187 34.087 31.823 0.129 0.000 0.995 185 V HN 0.285 nan 8.190 nan 0.000 0.424 186 V N 3.738 123.701 119.914 0.081 0.000 2.525 186 V HA 0.873 5.095 4.120 0.169 0.000 0.299 186 V C 0.014 176.145 176.094 0.061 0.000 1.034 186 V CA -0.410 61.933 62.300 0.072 0.000 0.863 186 V CB 1.773 33.618 31.823 0.037 0.000 0.999 186 V HN 1.016 nan 8.190 nan 0.000 0.423 187 A N 3.530 126.422 122.820 0.121 0.000 2.386 187 A HA 1.005 5.426 4.320 0.169 0.000 0.311 187 A C -0.152 177.509 177.584 0.128 0.000 1.068 187 A CA -0.418 51.672 52.037 0.088 0.000 0.743 187 A CB 1.937 21.022 19.000 0.143 0.000 1.258 187 A HN 0.982 nan 8.150 nan 0.000 0.429 188 T N -0.987 113.562 114.554 -0.009 0.000 2.916 188 T HA 0.694 5.145 4.350 0.169 0.000 0.305 188 T C -0.851 173.804 174.700 -0.075 0.000 1.119 188 T CA -0.458 61.652 62.100 0.015 0.000 1.008 188 T CB 0.801 69.680 68.868 0.019 0.000 1.129 188 T HN 0.446 nan 8.240 nan 0.000 0.480 189 Y N 0.746 121.130 120.300 0.140 0.000 2.458 189 Y HA 0.413 5.065 4.550 0.170 0.000 0.322 189 Y C 2.268 178.194 175.900 0.043 0.000 1.259 189 Y CA -0.382 57.773 58.100 0.091 0.000 1.302 189 Y CB 1.675 40.208 38.460 0.122 0.000 1.314 189 Y HN 0.905 nan 8.280 nan 0.000 0.509 190 S N -0.948 114.888 115.700 0.226 0.000 2.500 190 S HA -0.180 4.392 4.470 0.169 0.000 0.239 190 S C 0.874 175.527 174.600 0.087 0.000 0.989 190 S CA 1.394 59.663 58.200 0.114 0.000 0.951 190 S CB -0.390 62.861 63.200 0.085 0.000 0.759 190 S HN 0.810 nan 8.310 nan 0.000 0.523 191 D N 0.030 120.492 120.400 0.103 0.000 2.328 191 D HA 0.249 4.991 4.640 0.169 0.000 0.221 191 D C 1.381 177.714 176.300 0.056 0.000 1.072 191 D CA 0.549 54.585 54.000 0.059 0.000 0.850 191 D CB -0.466 40.356 40.800 0.036 0.000 0.922 191 D HN 0.568 nan 8.370 nan 0.000 0.516 192 G N -0.203 108.641 108.800 0.074 0.000 2.175 192 G HA2 -0.257 3.804 3.960 0.169 0.000 0.244 192 G HA3 -0.257 3.804 3.960 0.169 0.000 0.244 192 G C 0.408 175.331 174.900 0.037 0.000 0.982 192 G CA 0.186 45.313 45.100 0.045 0.000 0.641 192 G HN 0.425 nan 8.290 nan 0.000 0.527 193 T N 1.535 116.136 114.554 0.079 0.000 2.867 193 T HA 0.433 4.884 4.350 0.169 0.000 0.297 193 T C 0.441 175.116 174.700 -0.041 0.000 0.989 193 T CA 0.536 62.649 62.100 0.023 0.000 1.159 193 T CB 1.205 70.161 68.868 0.147 0.000 0.928 193 T HN 0.565 nan 8.240 nan 0.000 0.538 194 R N 2.210 122.573 120.500 -0.230 0.000 2.686 194 R HA 0.510 4.951 4.340 0.169 0.000 0.286 194 R C -1.695 174.354 176.300 -0.419 0.000 0.969 194 R CA -0.735 55.249 56.100 -0.193 0.000 0.898 194 R CB 1.184 31.439 30.300 -0.075 0.000 1.183 194 R HN 0.605 nan 8.270 nan 0.000 0.456 195 Y N 1.017 121.379 120.300 0.102 0.000 2.425 195 Y HA 0.403 5.056 4.550 0.171 0.000 0.344 195 Y C -0.482 175.463 175.900 0.074 0.000 0.969 195 Y CA -0.797 57.372 58.100 0.115 0.000 1.052 195 Y CB 2.470 41.035 38.460 0.175 0.000 1.215 195 Y HN 0.456 nan 8.280 nan 0.000 0.451 196 E N 1.799 122.116 120.200 0.195 0.000 2.292 196 E HA 0.703 5.154 4.350 0.169 0.000 0.272 196 E C -1.714 174.958 176.600 0.121 0.000 0.881 196 E CA -1.044 55.433 56.400 0.129 0.000 0.754 196 E CB 3.445 33.193 29.700 0.080 0.000 1.201 196 E HN 0.348 nan 8.360 nan 0.000 0.425 197 V N 1.375 121.353 119.914 0.107 0.000 2.969 197 V HA 0.652 4.873 4.120 0.169 0.000 0.304 197 V C -1.607 174.554 176.094 0.111 0.000 1.192 197 V CA -0.256 62.106 62.300 0.104 0.000 0.962 197 V CB 2.233 34.111 31.823 0.093 0.000 1.045 197 V HN 0.665 nan 8.190 nan 0.000 0.428 198 S N 5.026 120.802 115.700 0.126 0.000 2.569 198 S HA 0.857 5.428 4.470 0.169 0.000 0.280 198 S C -1.870 172.869 174.600 0.231 0.000 1.111 198 S CA -0.408 57.880 58.200 0.147 0.000 0.887 198 S CB 1.857 65.112 63.200 0.091 0.000 1.095 198 S HN 1.126 nan 8.310 nan 0.000 0.476 199 Y N 1.369 121.712 120.300 0.071 0.000 2.482 199 Y HA 0.435 5.086 4.550 0.169 0.000 0.334 199 Y C -0.944 175.007 175.900 0.086 0.000 1.091 199 Y CA -0.526 57.617 58.100 0.070 0.000 1.027 199 Y CB 1.500 40.005 38.460 0.075 0.000 1.306 199 Y HN 0.752 nan 8.280 nan 0.000 0.446 200 E N 4.960 124.863 120.200 -0.496 0.000 2.167 200 E HA 0.537 4.988 4.350 0.169 0.000 0.284 200 E C -1.874 174.478 176.600 -0.414 0.000 1.016 200 E CA -0.486 55.721 56.400 -0.322 0.000 0.817 200 E CB 1.474 31.015 29.700 -0.266 0.000 1.080 200 E HN 0.501 nan 8.360 nan 0.000 0.397 201 V N 4.603 124.501 119.914 -0.027 0.000 2.851 201 V HA 0.189 4.410 4.120 0.169 0.000 0.307 201 V C -1.508 174.660 176.094 0.123 0.000 1.129 201 V CA -0.874 61.460 62.300 0.057 0.000 0.932 201 V CB 2.121 34.076 31.823 0.221 0.000 1.024 201 V HN 0.755 nan 8.190 nan 0.000 0.426 202 D N 4.644 125.068 120.400 0.039 0.000 2.411 202 D HA 0.168 4.909 4.640 0.169 0.000 0.225 202 D C 1.247 177.499 176.300 -0.081 0.000 1.156 202 D CA 0.301 54.305 54.000 0.007 0.000 0.874 202 D CB 1.763 42.531 40.800 -0.054 0.000 1.034 202 D HN 0.638 nan 8.370 nan 0.000 0.502 203 V N 3.035 122.869 119.914 -0.133 0.000 2.688 203 V HA -0.212 4.009 4.120 0.169 0.000 0.256 203 V C 2.021 177.932 176.094 -0.306 0.000 1.084 203 V CA 1.104 63.275 62.300 -0.214 0.000 1.103 203 V CB -0.641 30.996 31.823 -0.309 0.000 0.688 203 V HN 0.382 nan 8.190 nan 0.000 0.480 204 R N 1.938 122.106 120.500 -0.553 0.000 2.152 204 R HA -0.058 4.383 4.340 0.169 0.000 0.232 204 R C 2.417 178.371 176.300 -0.576 0.000 1.117 204 R CA 1.579 57.000 56.100 -1.132 0.000 0.981 204 R CB -0.498 29.012 30.300 -1.316 0.000 0.870 204 R HN 0.801 nan 8.270 nan 0.000 0.451 205 S N -0.861 114.664 115.700 -0.291 0.000 2.575 205 S HA 0.086 4.657 4.470 0.169 0.000 0.215 205 S C 1.513 176.087 174.600 -0.042 0.000 0.966 205 S CA -0.059 58.063 58.200 -0.129 0.000 0.911 205 S CB 0.595 63.741 63.200 -0.089 0.000 0.780 205 S HN 0.020 nan 8.310 nan 0.000 0.514 206 V N 0.199 120.090 119.914 -0.038 0.000 3.219 206 V HA 0.445 4.666 4.120 0.169 0.000 0.240 206 V C 0.387 176.519 176.094 0.063 0.000 1.222 206 V CA 0.285 62.596 62.300 0.018 0.000 1.181 206 V CB 0.008 31.839 31.823 0.014 0.000 0.941 206 V HN 0.379 nan 8.190 nan 0.000 0.471 207 L N 1.717 123.000 121.223 0.100 0.000 2.323 207 L HA 0.534 4.976 4.340 0.169 0.000 0.265 207 L C -2.490 174.626 176.870 0.409 0.000 1.012 207 L CA -1.907 53.046 54.840 0.188 0.000 0.820 207 L CB 2.439 44.586 42.059 0.146 0.000 1.334 207 L HN 0.016 nan 8.230 nan 0.000 0.427 208 P HA 0.106 nan 4.420 nan 0.000 0.275 208 P C -0.220 177.175 177.300 0.159 0.000 1.266 208 P CA -0.286 62.982 63.100 0.281 0.000 0.793 208 P CB 0.892 32.680 31.700 0.146 0.000 1.074 209 E N -0.356 119.644 120.200 -0.333 0.000 2.085 209 E HA -0.148 4.303 4.350 0.169 0.000 0.194 209 E C -0.056 176.346 176.600 -0.330 0.000 0.994 209 E CA 1.485 57.406 56.400 -0.799 0.000 0.801 209 E CB -0.136 29.115 29.700 -0.749 0.000 0.743 209 E HN 0.474 nan 8.360 nan 0.000 0.453 210 W N 0.679 121.919 121.300 -0.100 0.000 2.573 210 W HA 0.393 5.150 4.660 0.160 0.000 0.326 210 W C -0.186 176.318 176.519 -0.025 0.000 1.049 210 W CA -0.734 56.583 57.345 -0.047 0.000 1.220 210 W CB 1.280 30.667 29.460 -0.122 0.000 1.373 210 W HN -0.223 nan 8.180 nan 0.000 0.507 211 V N 0.186 120.217 119.914 0.194 0.000 3.165 211 V HA 0.715 4.936 4.120 0.169 0.000 0.309 211 V C -0.817 175.297 176.094 0.033 0.000 1.267 211 V CA -1.869 60.477 62.300 0.077 0.000 1.067 211 V CB 2.172 34.000 31.823 0.009 0.000 1.082 211 V HN 0.566 nan 8.190 nan 0.000 0.451 212 R N -0.109 120.349 120.500 -0.070 0.000 2.803 212 R HA 0.878 5.319 4.340 0.169 0.000 0.276 212 R C -1.205 174.914 176.300 -0.303 0.000 0.978 212 R CA -0.574 55.453 56.100 -0.122 0.000 0.939 212 R CB 2.319 32.550 30.300 -0.114 0.000 1.179 212 R HN 1.023 nan 8.270 nan 0.000 0.472 213 V N -1.070 118.666 119.914 -0.297 0.000 2.769 213 V HA 1.030 5.251 4.120 0.169 0.000 0.312 213 V C -0.017 175.830 176.094 -0.411 0.000 1.061 213 V CA -0.335 61.678 62.300 -0.478 0.000 0.931 213 V CB 1.627 33.249 31.823 -0.335 0.000 1.010 213 V HN 0.945 nan 8.190 nan 0.000 0.433 214 G N 1.658 109.917 108.800 -0.901 0.000 2.435 214 G HA2 0.648 4.709 3.960 0.169 0.000 0.296 214 G HA3 0.648 4.709 3.960 0.169 0.000 0.296 214 G C -2.092 172.216 174.900 -0.987 0.000 1.240 214 G CA -0.646 44.003 45.100 -0.751 0.000 0.872 214 G HN 0.711 nan 8.290 nan 0.000 0.480 215 F N -0.147 119.637 119.950 -0.277 0.000 2.588 215 F HA 0.844 5.432 4.527 0.103 0.000 0.314 215 F C 0.403 176.247 175.800 0.073 0.000 1.069 215 F CA -0.751 57.189 58.000 -0.100 0.000 0.931 215 F CB 2.663 41.445 39.000 -0.363 0.000 1.260 215 F HN 0.539 nan 8.300 nan 0.000 0.465 216 S N 0.942 116.719 115.700 0.129 0.000 2.564 216 S HA 0.951 5.522 4.470 0.169 0.000 0.274 216 S C -1.458 173.057 174.600 -0.143 0.000 1.124 216 S CA -0.249 57.896 58.200 -0.093 0.000 0.869 216 S CB 1.586 64.545 63.200 -0.401 0.000 1.105 216 S HN 1.123 nan 8.310 nan 0.000 0.472 217 A N 1.534 124.228 122.820 -0.209 0.000 2.612 217 A HA 0.987 5.409 4.320 0.169 0.000 0.293 217 A C -1.002 176.374 177.584 -0.346 0.000 1.075 217 A CA -0.156 51.656 52.037 -0.375 0.000 0.680 217 A CB 1.092 19.761 19.000 -0.553 0.000 1.279 217 A HN 1.811 nan 8.150 nan 0.000 0.411 218 A N -0.044 122.536 122.820 -0.400 0.000 2.612 218 A HA 0.885 5.306 4.320 0.169 0.000 0.293 218 A C -0.745 176.799 177.584 -0.066 0.000 1.075 218 A CA -0.222 51.706 52.037 -0.181 0.000 0.680 218 A CB 1.308 20.250 19.000 -0.097 0.000 1.279 218 A HN 1.559 nan 8.150 nan 0.000 0.411 219 S N -0.460 115.257 115.700 0.028 0.000 2.614 219 S HA 0.662 5.233 4.470 0.169 0.000 0.288 219 S C 0.577 175.199 174.600 0.037 0.000 1.137 219 S CA -0.003 58.256 58.200 0.099 0.000 0.992 219 S CB 1.703 65.027 63.200 0.206 0.000 1.026 219 S HN 1.428 nan 8.310 nan 0.000 0.486 220 G N 1.276 110.066 108.800 -0.016 0.000 3.380 220 G HA2 0.190 4.251 3.960 0.169 0.000 0.188 220 G HA3 0.190 4.251 3.960 0.169 0.000 0.188 220 G C 0.640 175.533 174.900 -0.013 0.000 1.892 220 G CA -0.044 45.036 45.100 -0.033 0.000 0.912 220 G HN 0.607 nan 8.290 nan 0.000 0.609 221 E N 0.205 120.366 120.200 -0.065 0.000 2.152 221 E HA 0.007 4.459 4.350 0.169 0.000 0.192 221 E C 0.646 177.260 176.600 0.023 0.000 0.983 221 E CA 0.665 57.056 56.400 -0.015 0.000 0.818 221 E CB 0.128 29.801 29.700 -0.045 0.000 0.758 221 E HN 0.242 nan 8.360 nan 0.000 0.467 222 Q N 0.062 119.775 119.800 -0.146 0.000 2.226 222 Q HA 0.392 4.833 4.340 0.169 0.000 0.256 222 Q C -0.421 175.537 176.000 -0.070 0.000 0.962 222 Q CA -0.632 55.034 55.803 -0.228 0.000 0.887 222 Q CB 1.396 29.892 28.738 -0.404 0.000 1.282 222 Q HN 0.049 nan 8.270 nan 0.000 0.449 223 Y N -2.010 118.260 120.300 -0.050 0.000 2.655 223 Y HA 0.680 5.329 4.550 0.166 0.000 0.336 223 Y C -0.753 175.147 175.900 -0.001 0.000 1.154 223 Y CA -1.208 56.890 58.100 -0.002 0.000 1.055 223 Y CB 1.439 39.901 38.460 0.003 0.000 1.295 223 Y HN 0.584 nan 8.280 nan 0.000 0.465 224 Q N -0.728 119.175 119.800 0.170 0.000 2.721 224 Q HA 0.467 4.909 4.340 0.169 0.000 0.282 224 Q C -1.624 174.323 176.000 -0.088 0.000 0.932 224 Q CA -0.973 54.831 55.803 0.002 0.000 0.816 224 Q CB 1.817 30.482 28.738 -0.122 0.000 1.506 224 Q HN 0.902 nan 8.270 nan 0.000 0.399 225 T N -0.883 113.627 114.554 -0.074 0.000 2.899 225 T HA 0.460 4.911 4.350 0.169 0.000 0.295 225 T C -0.611 173.964 174.700 -0.208 0.000 1.033 225 T CA -0.207 61.873 62.100 -0.034 0.000 1.084 225 T CB 0.339 69.225 68.868 0.029 0.000 0.979 225 T HN 0.615 nan 8.240 nan 0.000 0.532 226 H N 0.300 119.415 119.070 0.076 0.000 2.791 226 H HA 0.406 5.071 4.556 0.182 0.000 0.272 226 H C -0.469 174.879 175.328 0.035 0.000 1.188 226 H CA -0.558 55.528 56.048 0.064 0.000 1.436 226 H CB 0.774 30.541 29.762 0.009 0.000 1.467 226 H HN 0.655 nan 8.280 nan 0.000 0.500 227 T N 3.774 118.422 114.554 0.157 0.000 2.753 227 T HA 0.180 4.631 4.350 0.169 0.000 0.297 227 T C -0.049 174.715 174.700 0.106 0.000 0.981 227 T CA -0.642 61.520 62.100 0.104 0.000 0.956 227 T CB 0.552 69.484 68.868 0.107 0.000 0.936 227 T HN 0.215 nan 8.240 nan 0.000 0.463 228 L N 4.074 125.275 121.223 -0.036 0.000 2.278 228 L HA 0.351 4.792 4.340 0.169 0.000 0.287 228 L C 0.990 177.906 176.870 0.078 0.000 1.072 228 L CA 0.350 55.125 54.840 -0.108 0.000 0.819 228 L CB 0.360 42.118 42.059 -0.503 0.000 1.176 228 L HN 0.626 nan 8.230 nan 0.000 0.435 229 E N 1.852 122.183 120.200 0.218 0.000 2.216 229 E HA 0.124 4.575 4.350 0.169 0.000 0.192 229 E C -0.139 176.701 176.600 0.399 0.000 0.973 229 E CA 0.623 57.200 56.400 0.295 0.000 0.851 229 E CB 0.337 30.152 29.700 0.191 0.000 0.804 229 E HN 0.734 nan 8.360 nan 0.000 0.477 230 S N -0.814 115.137 115.700 0.419 0.000 2.565 230 S HA 0.537 5.109 4.470 0.169 0.000 0.269 230 S C -2.073 172.857 174.600 0.550 0.000 1.153 230 S CA -1.069 57.343 58.200 0.353 0.000 0.835 230 S CB 1.739 65.070 63.200 0.218 0.000 1.122 230 S HN 0.214 nan 8.310 nan 0.000 0.462 231 W N 2.013 123.487 121.300 0.291 0.000 3.827 231 W HA 0.627 5.408 4.660 0.202 0.000 0.307 231 W C -1.601 175.178 176.519 0.434 0.000 1.204 231 W CA -0.192 57.416 57.345 0.439 0.000 1.250 231 W CB 1.289 31.082 29.460 0.555 0.000 1.281 231 W HN 1.285 nan 8.180 nan 0.000 0.494 232 S N 4.796 120.680 115.700 0.306 0.000 2.526 232 S HA 0.888 5.459 4.470 0.169 0.000 0.293 232 S C -1.586 172.873 174.600 -0.235 0.000 1.092 232 S CA -0.609 57.543 58.200 -0.080 0.000 0.980 232 S CB 2.559 65.751 63.200 -0.014 0.000 1.048 232 S HN 0.685 nan 8.310 nan 0.000 0.483 233 F N 1.080 120.512 119.950 -0.862 0.000 2.591 233 F HA 0.728 5.369 4.527 0.191 0.000 0.309 233 F C -0.779 174.612 175.800 -0.681 0.000 1.098 233 F CA -0.001 57.526 58.000 -0.789 0.000 0.937 233 F CB 2.254 40.520 39.000 -1.223 0.000 1.250 233 F HN 0.866 nan 8.300 nan 0.000 0.447 234 T N 3.220 117.190 114.554 -0.974 0.000 2.956 234 T HA 0.695 5.146 4.350 0.169 0.000 0.312 234 T C -1.738 172.586 174.700 -0.627 0.000 1.151 234 T CA -0.264 61.488 62.100 -0.579 0.000 1.024 234 T CB 1.089 69.767 68.868 -0.317 0.000 1.140 234 T HN 1.006 nan 8.240 nan 0.000 0.473 235 S N 2.346 117.896 115.700 -0.249 0.000 2.536 235 S HA 0.821 5.392 4.470 0.169 0.000 0.271 235 S C -1.140 173.468 174.600 0.012 0.000 1.134 235 S CA -0.728 57.443 58.200 -0.048 0.000 0.897 235 S CB 2.033 65.321 63.200 0.148 0.000 1.094 235 S HN 0.739 nan 8.310 nan 0.000 0.473 236 T N 2.903 117.467 114.554 0.017 0.000 3.071 236 T HA 0.401 4.852 4.350 0.169 0.000 0.311 236 T C -0.537 174.145 174.700 -0.030 0.000 1.042 236 T CA -0.654 61.437 62.100 -0.014 0.000 1.028 236 T CB 0.914 69.757 68.868 -0.040 0.000 1.068 236 T HN 0.682 nan 8.240 nan 0.000 0.451 237 L N 3.787 124.966 121.223 -0.074 0.000 2.410 237 L HA 0.467 4.908 4.340 0.169 0.000 0.273 237 L C -0.377 176.384 176.870 -0.182 0.000 1.152 237 L CA -0.187 54.577 54.840 -0.127 0.000 0.855 237 L CB 0.239 42.177 42.059 -0.203 0.000 1.129 237 L HN 0.405 nan 8.230 nan 0.000 0.463 238 L N 2.707 123.833 121.223 -0.162 0.000 2.333 238 L HA 0.449 4.890 4.340 0.169 0.000 0.263 238 L C -0.921 175.844 176.870 -0.175 0.000 1.014 238 L CA -1.030 53.685 54.840 -0.209 0.000 0.820 238 L CB 1.868 43.868 42.059 -0.097 0.000 1.352 238 L HN 0.269 nan 8.230 nan 0.000 0.421 239 Y N 0.204 120.500 120.300 -0.007 0.000 2.442 239 Y HA 0.199 4.851 4.550 0.170 0.000 0.330 239 Y C 0.574 176.469 175.900 -0.009 0.000 1.129 239 Y CA -0.110 57.988 58.100 -0.003 0.000 1.365 239 Y CB 0.601 39.058 38.460 -0.004 0.000 1.233 239 Y HN 0.345 nan 8.280 nan 0.000 0.529 240 T N 3.282 117.933 114.554 0.161 0.000 2.770 240 T HA 0.838 5.289 4.350 0.169 0.000 0.283 240 T C -0.427 174.309 174.700 0.059 0.000 0.988 240 T CA -0.478 61.668 62.100 0.076 0.000 0.957 240 T CB 0.884 69.783 68.868 0.051 0.000 0.930 240 T HN 0.843 nan 8.240 nan 0.000 0.443 241 A N 0.000 122.838 122.820 0.029 0.000 2.254 241 A HA 0.000 4.421 4.320 0.169 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 19.101 19.000 0.169 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486