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 3gzy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISTPLSKEF EWPAKPVSLE LQHQVEQFYY REAQLLDHHA FQAWFALLAE DATA SEQUENCE DIHYWMPIRT VRTAREQGLE YVPAGANAHF DDTHATMYGR IRQKTSDLNW DATA SEQUENCE AEDPPSRTRH LVSNVIVREM DTPGTLEVAS AFLLYRSRLE RQVDVFAGER DATA SEQUENCE RDVLRIADNP LGFQIAKRTI ILDQSTVLAN NLSVFF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 I N 2.013 122.593 120.570 0.017 0.000 2.423 2 I HA -0.150 4.021 4.170 0.002 0.000 0.254 2 I C 1.653 177.804 176.117 0.056 0.000 1.151 2 I CA 1.992 63.328 61.300 0.061 0.000 1.421 2 I CB -0.748 37.285 38.000 0.055 0.000 1.079 2 I HN 0.745 nan 8.210 nan 0.000 0.431 3 S N -1.441 114.274 115.700 0.025 0.000 2.574 3 S HA 0.148 4.618 4.470 0.002 0.000 0.242 3 S C 0.700 175.305 174.600 0.009 0.000 0.982 3 S CA -0.484 57.729 58.200 0.023 0.000 0.977 3 S CB -0.571 62.634 63.200 0.008 0.000 0.814 3 S HN 0.194 nan 8.310 nan 0.000 0.464 4 T N 5.325 119.878 114.554 -0.000 0.000 2.934 4 T HA 0.201 4.551 4.350 0.002 0.000 0.306 4 T C -2.367 172.331 174.700 -0.004 0.000 1.042 4 T CA -0.244 61.846 62.100 -0.017 0.000 1.145 4 T CB 0.085 68.931 68.868 -0.036 0.000 0.982 4 T HN 0.263 nan 8.240 nan 0.000 0.544 5 P HA 0.102 nan 4.420 nan 0.000 0.266 5 P C 0.771 178.018 177.300 -0.089 0.000 1.195 5 P CA -0.101 62.976 63.100 -0.037 0.000 0.768 5 P CB 0.417 32.109 31.700 -0.013 0.000 0.838 6 L N 1.469 122.539 121.223 -0.255 0.000 2.362 6 L HA -0.132 4.209 4.340 0.002 0.000 0.219 6 L C 2.031 178.773 176.870 -0.212 0.000 1.134 6 L CA 1.458 56.066 54.840 -0.387 0.000 0.807 6 L CB -0.697 40.811 42.059 -0.918 0.000 0.927 6 L HN 0.446 nan 8.230 nan 0.000 0.447 7 S N -1.739 113.913 115.700 -0.080 0.000 2.522 7 S HA 0.021 4.492 4.470 0.002 0.000 0.227 7 S C 0.884 175.527 174.600 0.072 0.000 0.986 7 S CA 0.211 58.483 58.200 0.121 0.000 0.929 7 S CB -0.054 63.248 63.200 0.169 0.000 0.769 7 S HN 0.166 nan 8.310 nan 0.000 0.529 8 K N 2.811 123.230 120.400 0.031 0.000 2.123 8 K HA 0.248 4.569 4.320 0.002 0.000 0.259 8 K C 0.321 176.948 176.600 0.045 0.000 0.960 8 K CA -0.466 55.837 56.287 0.025 0.000 0.872 8 K CB 1.022 33.516 32.500 -0.009 0.000 1.079 8 K HN 0.505 nan 8.250 nan 0.000 0.440 9 E N 1.902 122.131 120.200 0.048 0.000 2.436 9 E HA -0.069 4.282 4.350 0.002 0.000 0.262 9 E C -0.359 176.280 176.600 0.065 0.000 1.063 9 E CA -0.191 56.271 56.400 0.103 0.000 0.944 9 E CB 0.268 30.041 29.700 0.123 0.000 0.950 9 E HN 0.300 nan 8.360 nan 0.000 0.444 10 F N 1.261 121.234 119.950 0.039 0.000 2.629 10 F HA -0.052 4.476 4.527 0.001 0.000 0.377 10 F C 1.008 176.698 175.800 -0.183 0.000 1.101 10 F CA 0.395 58.414 58.000 0.032 0.000 1.301 10 F CB 0.412 39.533 39.000 0.203 0.000 1.062 10 F HN 0.567 nan 8.300 nan 0.000 0.583 11 E N 7.467 127.149 120.200 -0.863 0.000 1.979 11 E HA 0.070 4.421 4.350 0.002 0.000 0.285 11 E C -0.945 175.182 176.600 -0.788 0.000 1.188 11 E CA -0.561 55.350 56.400 -0.816 0.000 1.214 11 E CB -0.023 29.344 29.700 -0.555 0.000 1.210 11 E HN 0.512 nan 8.360 nan 0.000 0.477 12 W N 3.149 124.271 121.300 -0.297 0.000 2.148 12 W HA 0.262 4.922 4.660 0.002 0.000 0.347 12 W C -2.171 174.306 176.519 -0.070 0.000 1.288 12 W CA -2.169 55.124 57.345 -0.085 0.000 1.252 12 W CB -0.683 28.847 29.460 0.116 0.000 1.156 12 W HN 0.184 nan 8.180 nan 0.000 0.580 13 P HA 0.115 nan 4.420 nan 0.000 0.272 13 P C 0.592 178.030 177.300 0.229 0.000 1.223 13 P CA 0.299 63.490 63.100 0.152 0.000 0.784 13 P CB 1.066 32.844 31.700 0.129 0.000 0.923 14 A N 3.441 126.343 122.820 0.138 0.000 1.927 14 A HA -0.195 4.126 4.320 0.002 0.000 0.220 14 A C 0.969 178.641 177.584 0.146 0.000 1.185 14 A CA 1.764 53.886 52.037 0.141 0.000 0.639 14 A CB -0.851 18.195 19.000 0.077 0.000 0.820 14 A HN 0.747 nan 8.150 nan 0.000 0.451 15 K N -0.960 119.508 120.400 0.112 0.000 2.375 15 K HA 0.645 4.966 4.320 0.002 0.000 0.249 15 K C -3.308 173.344 176.600 0.086 0.000 0.942 15 K CA -2.385 53.952 56.287 0.083 0.000 0.806 15 K CB 1.149 33.683 32.500 0.056 0.000 1.227 15 K HN -0.159 nan 8.250 nan 0.000 0.430 16 P HA -0.071 nan 4.420 nan 0.000 0.268 16 P C -0.132 177.205 177.300 0.061 0.000 1.208 16 P CA -0.688 62.448 63.100 0.060 0.000 0.777 16 P CB 0.457 32.172 31.700 0.026 0.000 0.875 17 V N -0.037 119.919 119.914 0.070 0.000 3.376 17 V HA 0.200 4.321 4.120 0.002 0.000 0.303 17 V C 0.522 176.646 176.094 0.049 0.000 1.100 17 V CA -0.442 61.894 62.300 0.061 0.000 1.126 17 V CB -0.231 31.633 31.823 0.068 0.000 1.085 17 V HN 0.707 nan 8.190 nan 0.000 0.480 18 S N 1.524 117.251 115.700 0.046 0.000 2.576 18 S HA 0.220 4.690 4.470 0.002 0.000 0.272 18 S C 0.872 175.499 174.600 0.046 0.000 1.352 18 S CA -0.021 58.203 58.200 0.040 0.000 1.021 18 S CB 0.191 63.414 63.200 0.038 0.000 0.887 18 S HN 0.720 nan 8.310 nan 0.000 0.542 19 L N 0.547 121.793 121.223 0.038 0.000 2.083 19 L HA -0.119 4.222 4.340 0.002 0.000 0.209 19 L C 2.637 179.550 176.870 0.071 0.000 1.083 19 L CA 1.523 56.388 54.840 0.042 0.000 0.752 19 L CB -0.771 41.298 42.059 0.017 0.000 0.899 19 L HN 0.657 nan 8.230 nan 0.000 0.433 20 E N 0.132 120.371 120.200 0.066 0.000 2.047 20 E HA -0.212 4.139 4.350 0.002 0.000 0.191 20 E C 1.960 178.631 176.600 0.118 0.000 0.987 20 E CA 0.913 57.371 56.400 0.098 0.000 0.799 20 E CB -0.361 29.380 29.700 0.067 0.000 0.752 20 E HN 0.202 nan 8.360 nan 0.000 0.449 21 L N 0.776 122.050 121.223 0.084 0.000 2.056 21 L HA -0.184 4.157 4.340 0.002 0.000 0.207 21 L C 2.269 179.177 176.870 0.064 0.000 1.078 21 L CA 1.775 56.663 54.840 0.080 0.000 0.749 21 L CB -0.586 41.512 42.059 0.065 0.000 0.901 21 L HN 0.061 nan 8.230 nan 0.000 0.433 22 Q N -1.076 118.764 119.800 0.066 0.000 2.061 22 Q HA -0.308 4.033 4.340 0.002 0.000 0.204 22 Q C 2.310 178.346 176.000 0.060 0.000 0.984 22 Q CA 2.260 58.093 55.803 0.051 0.000 0.846 22 Q CB -0.391 28.385 28.738 0.065 0.000 0.902 22 Q HN 0.736 nan 8.270 nan 0.000 0.421 23 H N -0.567 118.502 119.070 -0.001 0.000 2.293 23 H HA -0.078 4.479 4.556 0.002 0.000 0.300 23 H C 1.817 177.138 175.328 -0.012 0.000 1.082 23 H CA 2.078 58.124 56.048 -0.004 0.000 1.308 23 H CB 0.011 29.786 29.762 0.022 0.000 1.375 23 H HN 0.248 nan 8.280 nan 0.000 0.495 24 Q N 0.095 119.878 119.800 -0.028 0.000 2.077 24 Q HA -0.120 4.221 4.340 0.002 0.000 0.206 24 Q C 2.707 178.689 176.000 -0.030 0.000 0.989 24 Q CA 1.530 57.333 55.803 -0.000 0.000 0.853 24 Q CB -0.812 28.022 28.738 0.160 0.000 0.907 24 Q HN 0.422 nan 8.270 nan 0.000 0.418 25 V N 1.290 121.105 119.914 -0.164 0.000 2.295 25 V HA -0.242 3.879 4.120 0.002 0.000 0.246 25 V C 2.219 178.053 176.094 -0.433 0.000 1.049 25 V CA 1.915 63.943 62.300 -0.454 0.000 1.024 25 V CB -0.585 30.985 31.823 -0.421 0.000 0.648 25 V HN 0.385 nan 8.190 nan 0.000 0.447 26 E N -0.358 119.647 120.200 -0.326 0.000 2.070 26 E HA -0.269 4.082 4.350 0.002 0.000 0.197 26 E C 2.411 178.501 176.600 -0.849 0.000 1.004 26 E CA 1.402 57.496 56.400 -0.510 0.000 0.805 26 E CB -0.175 29.285 29.700 -0.400 0.000 0.744 26 E HN 0.543 nan 8.360 nan 0.000 0.451 27 Q N -0.130 119.345 119.800 -0.541 0.000 2.124 27 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 27 Q C 2.048 177.958 176.000 -0.149 0.000 0.977 27 Q CA 0.951 56.539 55.803 -0.358 0.000 0.850 27 Q CB -0.437 28.116 28.738 -0.307 0.000 0.901 27 Q HN 0.302 nan 8.270 nan 0.000 0.429 28 F N 0.707 120.515 119.950 -0.237 0.000 2.069 28 F HA -0.297 4.231 4.527 0.001 0.000 0.298 28 F C 1.946 177.712 175.800 -0.058 0.000 1.113 28 F CA 1.409 59.326 58.000 -0.139 0.000 1.214 28 F CB -0.481 38.340 39.000 -0.299 0.000 0.978 28 F HN 0.009 nan 8.300 nan 0.000 0.474 29 Y N -0.415 119.718 120.300 -0.278 0.000 2.207 29 Y HA -0.253 4.298 4.550 0.001 0.000 0.287 29 Y C 2.441 178.309 175.900 -0.053 0.000 1.156 29 Y CA 1.261 59.218 58.100 -0.238 0.000 1.182 29 Y CB -1.454 36.957 38.460 -0.083 0.000 0.979 29 Y HN 0.168 nan 8.280 nan 0.000 0.521 30 Y N -0.414 119.924 120.300 0.064 0.000 2.242 30 Y HA -0.142 4.409 4.550 0.001 0.000 0.291 30 Y C 2.438 178.321 175.900 -0.028 0.000 1.137 30 Y CA 0.646 58.761 58.100 0.025 0.000 1.181 30 Y CB -1.034 37.448 38.460 0.037 0.000 0.989 30 Y HN 0.049 nan 8.280 nan 0.000 0.527 31 R N 0.169 120.715 120.500 0.076 0.000 2.081 31 R HA -0.158 4.183 4.340 0.002 0.000 0.235 31 R C 2.248 178.511 176.300 -0.062 0.000 1.131 31 R CA 1.408 57.505 56.100 -0.004 0.000 0.960 31 R CB -0.395 29.892 30.300 -0.022 0.000 0.856 31 R HN 0.377 nan 8.270 nan 0.000 0.436 32 E N 0.792 120.875 120.200 -0.194 0.000 2.070 32 E HA -0.247 4.104 4.350 0.002 0.000 0.197 32 E C 1.881 178.447 176.600 -0.057 0.000 1.004 32 E CA 1.521 57.857 56.400 -0.107 0.000 0.805 32 E CB -0.063 29.514 29.700 -0.205 0.000 0.744 32 E HN 0.394 nan 8.360 nan 0.000 0.451 33 A N 0.854 123.633 122.820 -0.069 0.000 1.969 33 A HA -0.189 4.132 4.320 0.002 0.000 0.218 33 A C 2.109 179.639 177.584 -0.089 0.000 1.169 33 A CA 1.150 53.103 52.037 -0.140 0.000 0.635 33 A CB -0.354 18.645 19.000 -0.002 0.000 0.810 33 A HN 0.277 nan 8.150 nan 0.000 0.445 34 Q N -0.223 119.580 119.800 0.006 0.000 2.050 34 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 34 Q C 2.210 178.251 176.000 0.069 0.000 0.980 34 Q CA 1.441 57.301 55.803 0.096 0.000 0.840 34 Q CB -0.423 28.361 28.738 0.076 0.000 0.898 34 Q HN 0.734 nan 8.270 nan 0.000 0.424 35 L N 0.299 121.518 121.223 -0.007 0.000 2.012 35 L HA -0.218 4.123 4.340 0.002 0.000 0.210 35 L C 2.524 179.271 176.870 -0.204 0.000 1.073 35 L CA 0.986 55.804 54.840 -0.037 0.000 0.748 35 L CB -0.582 41.514 42.059 0.062 0.000 0.891 35 L HN 0.207 nan 8.230 nan 0.000 0.431 36 L N -0.491 120.538 121.223 -0.324 0.000 2.046 36 L HA -0.221 4.120 4.340 0.002 0.000 0.208 36 L C 1.945 178.507 176.870 -0.512 0.000 1.077 36 L CA 1.096 55.627 54.840 -0.515 0.000 0.747 36 L CB -0.543 41.077 42.059 -0.731 0.000 0.896 36 L HN 0.292 nan 8.230 nan 0.000 0.432 37 D N -1.597 118.582 120.400 -0.369 0.000 2.363 37 D HA -0.079 4.562 4.640 0.002 0.000 0.220 37 D C 1.396 177.254 176.300 -0.737 0.000 0.994 37 D CA 0.908 54.642 54.000 -0.443 0.000 0.890 37 D CB 0.072 40.707 40.800 -0.275 0.000 0.906 37 D HN 0.405 nan 8.370 nan 0.000 0.530 38 H N -0.848 118.013 119.070 -0.348 0.000 2.581 38 H HA 0.102 4.659 4.556 0.001 0.000 0.275 38 H C -0.142 175.072 175.328 -0.189 0.000 1.126 38 H CA -0.109 55.830 56.048 -0.181 0.000 1.097 38 H CB 0.212 29.920 29.762 -0.089 0.000 1.626 38 H HN 0.227 nan 8.280 nan 0.000 0.565 39 H N -0.376 118.462 119.070 -0.387 0.000 2.820 39 H HA -0.162 4.395 4.556 0.002 0.000 0.295 39 H C 0.739 175.614 175.328 -0.756 0.000 1.187 39 H CA 0.548 56.091 56.048 -0.841 0.000 1.144 39 H CB -1.590 27.942 29.762 -0.384 0.000 1.354 39 H HN 0.450 nan 8.280 nan 0.000 0.395 40 A N 0.267 122.838 122.820 -0.416 0.000 3.077 40 A HA 0.333 4.654 4.320 0.002 0.000 0.255 40 A C 1.137 178.667 177.584 -0.091 0.000 1.728 40 A CA -0.277 51.665 52.037 -0.158 0.000 1.383 40 A CB -1.030 17.943 19.000 -0.044 0.000 1.097 40 A HN 0.482 nan 8.150 nan 0.000 0.634 41 F N -0.297 119.743 119.950 0.150 0.000 2.146 41 F HA -0.206 4.322 4.527 0.002 0.000 0.298 41 F C 2.561 178.498 175.800 0.229 0.000 1.096 41 F CA 1.208 59.318 58.000 0.183 0.000 1.275 41 F CB 0.001 39.085 39.000 0.140 0.000 1.008 41 F HN 0.384 nan 8.300 nan 0.000 0.480 42 Q N 0.441 120.438 119.800 0.328 0.000 2.096 42 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 42 Q C 2.528 178.690 176.000 0.270 0.000 0.982 42 Q CA 1.615 57.586 55.803 0.281 0.000 0.850 42 Q CB -0.873 27.982 28.738 0.194 0.000 0.901 42 Q HN 0.468 nan 8.270 nan 0.000 0.422 43 A N -0.427 122.517 122.820 0.206 0.000 1.929 43 A HA -0.151 4.170 4.320 0.002 0.000 0.216 43 A C 1.850 179.537 177.584 0.170 0.000 1.176 43 A CA 1.041 53.169 52.037 0.151 0.000 0.628 43 A CB -0.907 18.155 19.000 0.104 0.000 0.816 43 A HN 0.524 nan 8.150 nan 0.000 0.444 44 W N -0.263 121.065 121.300 0.046 0.000 2.379 44 W HA -0.174 4.487 4.660 0.001 0.000 0.307 44 W C 1.745 178.294 176.519 0.050 0.000 1.200 44 W CA 1.739 59.092 57.345 0.014 0.000 1.297 44 W CB -0.555 28.896 29.460 -0.015 0.000 1.140 44 W HN 0.345 nan 8.180 nan 0.000 0.507 45 F N 1.545 121.484 119.950 -0.018 0.000 2.216 45 F HA -0.113 4.415 4.527 0.002 0.000 0.300 45 F C 2.171 177.833 175.800 -0.231 0.000 1.085 45 F CA 2.069 59.898 58.000 -0.285 0.000 1.326 45 F CB -0.889 38.081 39.000 -0.050 0.000 1.027 45 F HN -0.067 nan 8.300 nan 0.000 0.497 46 A N 0.382 123.112 122.820 -0.149 0.000 2.076 46 A HA -0.127 4.194 4.320 0.002 0.000 0.220 46 A C 2.165 179.610 177.584 -0.232 0.000 1.160 46 A CA 1.573 53.502 52.037 -0.181 0.000 0.653 46 A CB -1.123 17.862 19.000 -0.024 0.000 0.801 46 A HN 0.511 nan 8.150 nan 0.000 0.455 47 L N -0.533 120.517 121.223 -0.288 0.000 2.478 47 L HA 0.097 4.437 4.340 0.002 0.000 0.223 47 L C 0.164 176.877 176.870 -0.262 0.000 1.140 47 L CA -0.103 54.617 54.840 -0.200 0.000 0.842 47 L CB -0.423 41.536 42.059 -0.167 0.000 0.953 47 L HN 0.274 nan 8.230 nan 0.000 0.452 48 L N 0.862 121.808 121.223 -0.461 0.000 2.319 48 L HA 0.356 4.697 4.340 0.002 0.000 0.280 48 L C 0.728 177.490 176.870 -0.181 0.000 1.099 48 L CA -0.499 54.127 54.840 -0.356 0.000 0.828 48 L CB 0.858 42.602 42.059 -0.524 0.000 1.150 48 L HN 0.011 nan 8.230 nan 0.000 0.442 49 A N 3.044 125.815 122.820 -0.082 0.000 2.406 49 A HA 0.124 4.445 4.320 0.002 0.000 0.243 49 A C 1.177 178.723 177.584 -0.063 0.000 1.082 49 A CA -0.340 51.652 52.037 -0.075 0.000 0.786 49 A CB 0.345 19.316 19.000 -0.048 0.000 1.029 49 A HN 0.810 nan 8.150 nan 0.000 0.495 50 E N 0.795 120.865 120.200 -0.217 0.000 2.153 50 E HA -0.170 4.181 4.350 0.002 0.000 0.194 50 E C 0.609 177.128 176.600 -0.135 0.000 0.988 50 E CA 1.526 57.689 56.400 -0.396 0.000 0.811 50 E CB -0.145 29.340 29.700 -0.358 0.000 0.746 50 E HN 0.827 nan 8.360 nan 0.000 0.466 51 D N 0.403 120.773 120.400 -0.050 0.000 2.336 51 D HA -0.018 4.623 4.640 0.002 0.000 0.228 51 D C 0.705 177.052 176.300 0.079 0.000 1.120 51 D CA -0.544 53.464 54.000 0.012 0.000 0.839 51 D CB -0.645 40.153 40.800 -0.003 0.000 0.932 51 D HN 0.006 nan 8.370 nan 0.000 0.509 52 I N 1.639 122.277 120.570 0.114 0.000 2.845 52 I HA -0.017 4.154 4.170 0.002 0.000 0.296 52 I C -0.357 175.917 176.117 0.262 0.000 1.216 52 I CA 0.258 61.658 61.300 0.168 0.000 1.438 52 I CB 0.087 38.176 38.000 0.148 0.000 1.342 52 I HN 0.143 nan 8.210 nan 0.000 0.577 53 H N 7.346 126.509 119.070 0.154 0.000 2.646 53 H HA 0.249 4.806 4.556 0.002 0.000 0.328 53 H C -1.846 173.655 175.328 0.287 0.000 0.998 53 H CA -0.909 55.253 56.048 0.190 0.000 1.225 53 H CB 0.844 30.675 29.762 0.114 0.000 1.457 53 H HN 0.688 nan 8.280 nan 0.000 0.505 54 Y N 6.580 126.918 120.300 0.064 0.000 2.345 54 Y HA 0.244 4.795 4.550 0.002 0.000 0.331 54 Y C -1.747 174.200 175.900 0.077 0.000 0.959 54 Y CA -0.846 57.291 58.100 0.063 0.000 1.204 54 Y CB 0.693 39.231 38.460 0.129 0.000 1.135 54 Y HN 0.650 nan 8.280 nan 0.000 0.477 55 W N 8.926 130.037 121.300 -0.315 0.000 3.022 55 W HA 0.587 5.248 4.660 0.002 0.000 0.335 55 W C -2.045 174.406 176.519 -0.113 0.000 1.133 55 W CA -1.794 55.441 57.345 -0.183 0.000 1.219 55 W CB 1.923 31.163 29.460 -0.368 0.000 1.409 55 W HN 0.494 nan 8.180 nan 0.000 0.507 56 M N 10.068 129.484 119.600 -0.308 0.000 2.035 56 M HA 0.351 4.832 4.480 0.002 0.000 0.286 56 M C -2.642 173.346 176.300 -0.520 0.000 0.907 56 M CA -1.857 53.204 55.300 -0.397 0.000 0.935 56 M CB 1.762 34.357 32.600 -0.009 0.000 1.557 56 M HN 0.098 nan 8.290 nan 0.000 0.426 57 P HA 0.221 nan 4.420 nan 0.000 0.274 57 P C -0.670 176.477 177.300 -0.256 0.000 1.246 57 P CA -0.085 62.680 63.100 -0.557 0.000 0.795 57 P CB 0.945 32.314 31.700 -0.552 0.000 1.006 58 I N 1.571 121.953 120.570 -0.313 0.000 2.529 58 I HA 0.203 4.374 4.170 0.002 0.000 0.284 58 I C 1.365 177.377 176.117 -0.176 0.000 1.082 58 I CA -0.035 61.062 61.300 -0.337 0.000 1.406 58 I CB 0.276 38.059 38.000 -0.361 0.000 1.405 58 I HN 0.123 nan 8.210 nan 0.000 0.548 59 R N 3.833 124.227 120.500 -0.177 0.000 2.445 59 R HA 0.532 4.873 4.340 0.002 0.000 0.308 59 R C -0.490 175.693 176.300 -0.196 0.000 0.961 59 R CA -0.519 55.378 56.100 -0.338 0.000 0.862 59 R CB 2.066 32.143 30.300 -0.371 0.000 1.144 59 R HN 0.763 nan 8.270 nan 0.000 0.447 60 T N -1.782 112.653 114.554 -0.198 0.000 2.926 60 T HA 0.513 4.864 4.350 0.002 0.000 0.289 60 T C -0.278 174.364 174.700 -0.098 0.000 1.054 60 T CA -0.746 61.289 62.100 -0.108 0.000 1.015 60 T CB 1.651 70.477 68.868 -0.071 0.000 1.167 60 T HN 0.136 nan 8.240 nan 0.000 0.526 61 V N 2.312 122.190 119.914 -0.060 0.000 2.394 61 V HA 0.657 4.778 4.120 0.002 0.000 0.282 61 V C -0.174 175.901 176.094 -0.031 0.000 1.031 61 V CA -0.755 61.517 62.300 -0.046 0.000 0.881 61 V CB 0.901 32.704 31.823 -0.035 0.000 0.982 61 V HN 0.774 nan 8.190 nan 0.000 0.451 62 R N 2.052 122.537 120.500 -0.026 0.000 2.698 62 R HA 0.532 4.873 4.340 0.002 0.000 0.275 62 R C -0.210 176.086 176.300 -0.006 0.000 1.001 62 R CA -0.638 55.454 56.100 -0.013 0.000 0.896 62 R CB 2.111 32.407 30.300 -0.008 0.000 1.218 62 R HN 0.810 nan 8.270 nan 0.000 0.462 63 T N -1.678 112.875 114.554 -0.002 0.000 2.849 63 T HA 0.304 4.655 4.350 0.002 0.000 0.284 63 T C 1.636 176.339 174.700 0.005 0.000 1.004 63 T CA -0.031 62.069 62.100 0.001 0.000 1.021 63 T CB 1.223 70.091 68.868 0.001 0.000 1.013 63 T HN 0.574 nan 8.240 nan 0.000 0.527 64 A N 1.772 124.596 122.820 0.007 0.000 1.929 64 A HA -0.272 4.049 4.320 0.002 0.000 0.221 64 A C 2.372 179.963 177.584 0.012 0.000 1.211 64 A CA 2.494 54.537 52.037 0.010 0.000 0.657 64 A CB -1.018 17.988 19.000 0.009 0.000 0.827 64 A HN 1.003 nan 8.150 nan 0.000 0.462 65 R N -0.609 119.898 120.500 0.011 0.000 2.299 65 R HA 0.127 4.468 4.340 0.002 0.000 0.197 65 R C 0.320 176.628 176.300 0.014 0.000 0.971 65 R CA 1.263 57.370 56.100 0.012 0.000 1.030 65 R CB -0.104 30.202 30.300 0.010 0.000 0.932 65 R HN 0.495 nan 8.270 nan 0.000 0.477 66 E N 0.400 120.608 120.200 0.013 0.000 2.685 66 E HA 0.031 4.382 4.350 0.002 0.000 0.208 66 E C 0.478 177.090 176.600 0.020 0.000 0.996 66 E CA -0.289 56.120 56.400 0.016 0.000 1.054 66 E CB 1.000 30.707 29.700 0.012 0.000 1.075 66 E HN 0.121 nan 8.360 nan 0.000 0.460 67 Q N -0.077 119.737 119.800 0.023 0.000 2.226 67 Q HA -0.055 4.286 4.340 0.002 0.000 0.204 67 Q C 1.869 177.899 176.000 0.050 0.000 0.975 67 Q CA 1.614 57.435 55.803 0.031 0.000 0.866 67 Q CB -0.313 28.444 28.738 0.033 0.000 0.915 67 Q HN 0.406 nan 8.270 nan 0.000 0.440 68 G N -0.639 108.191 108.800 0.049 0.000 2.708 68 G HA2 -0.098 3.862 3.960 0.002 0.000 0.210 68 G HA3 -0.098 3.862 3.960 0.002 0.000 0.210 68 G C 0.811 175.756 174.900 0.075 0.000 1.141 68 G CA 0.260 45.399 45.100 0.066 0.000 0.788 68 G HN 0.377 nan 8.290 nan 0.000 0.531 69 L N -0.129 121.128 121.223 0.057 0.000 2.592 69 L HA 0.204 4.545 4.340 0.002 0.000 0.227 69 L C 2.234 179.129 176.870 0.042 0.000 1.127 69 L CA -0.015 54.856 54.840 0.052 0.000 0.884 69 L CB 0.050 42.127 42.059 0.030 0.000 1.065 69 L HN 0.297 nan 8.230 nan 0.000 0.457 70 E N 0.938 121.165 120.200 0.045 0.000 2.033 70 E HA -0.217 4.134 4.350 0.002 0.000 0.199 70 E C -0.054 176.473 176.600 -0.123 0.000 1.011 70 E CA 1.371 57.743 56.400 -0.046 0.000 0.815 70 E CB 0.033 29.708 29.700 -0.042 0.000 0.755 70 E HN 0.328 nan 8.360 nan 0.000 0.451 71 Y N 0.470 120.782 120.300 0.019 0.000 2.336 71 Y HA 0.152 4.703 4.550 0.001 0.000 0.335 71 Y C -0.141 175.782 175.900 0.040 0.000 1.046 71 Y CA -0.698 57.413 58.100 0.017 0.000 1.198 71 Y CB 1.354 39.834 38.460 0.033 0.000 1.182 71 Y HN -0.178 nan 8.280 nan 0.000 0.502 72 V N 7.328 127.320 119.914 0.130 0.000 2.529 72 V HA 0.038 4.159 4.120 0.002 0.000 0.292 72 V C -1.724 174.512 176.094 0.236 0.000 1.028 72 V CA -1.379 60.997 62.300 0.127 0.000 1.074 72 V CB 0.046 31.900 31.823 0.050 0.000 0.958 72 V HN 0.623 nan 8.190 nan 0.000 0.481 73 P HA 0.309 nan 4.420 nan 0.000 0.276 73 P C -0.365 177.114 177.300 0.298 0.000 1.252 73 P CA -0.452 62.800 63.100 0.254 0.000 0.802 73 P CB 0.648 32.435 31.700 0.144 0.000 1.035 74 A N 0.458 123.414 122.820 0.226 0.000 2.555 74 A HA 0.376 4.697 4.320 0.002 0.000 0.233 74 A C 1.461 179.043 177.584 -0.003 0.000 1.060 74 A CA 0.894 52.898 52.037 -0.054 0.000 0.759 74 A CB -1.578 17.221 19.000 -0.334 0.000 0.995 74 A HN 0.948 nan 8.150 nan 0.000 0.506 75 G N -0.372 108.412 108.800 -0.028 0.000 2.159 75 G HA2 0.185 4.146 3.960 0.002 0.000 0.256 75 G HA3 0.185 4.146 3.960 0.002 0.000 0.256 75 G C 0.443 175.373 174.900 0.050 0.000 0.977 75 G CA 0.981 46.083 45.100 0.003 0.000 0.652 75 G HN 2.258 nan 8.290 nan 0.000 0.531 76 A N -0.884 121.996 122.820 0.099 0.000 2.470 76 A HA 0.818 5.139 4.320 0.002 0.000 0.271 76 A C 0.288 177.941 177.584 0.115 0.000 1.269 76 A CA 0.167 52.260 52.037 0.094 0.000 0.828 76 A CB 0.506 19.560 19.000 0.090 0.000 1.374 76 A HN 0.561 nan 8.150 nan 0.000 0.454 77 N N -0.688 118.058 118.700 0.076 0.000 2.381 77 N HA 0.501 5.241 4.740 0.002 0.000 0.241 77 N C -0.315 175.229 175.510 0.056 0.000 1.279 77 N CA 1.214 54.297 53.050 0.055 0.000 0.896 77 N CB 0.657 39.150 38.487 0.010 0.000 1.118 77 N HN 1.137 nan 8.380 nan 0.000 0.438 78 A N 0.847 123.675 122.820 0.013 0.000 2.566 78 A HA 0.381 4.702 4.320 0.002 0.000 0.290 78 A C -0.101 177.404 177.584 -0.132 0.000 1.071 78 A CA -0.552 51.459 52.037 -0.045 0.000 0.658 78 A CB 0.502 19.642 19.000 0.233 0.000 1.285 78 A HN 0.777 nan 8.150 nan 0.000 0.427 79 H N -0.616 118.412 119.070 -0.071 0.000 2.384 79 H HA 0.278 4.834 4.556 0.001 0.000 0.300 79 H C -0.457 174.608 175.328 -0.438 0.000 1.057 79 H CA 1.386 57.296 56.048 -0.230 0.000 1.370 79 H CB 0.087 29.710 29.762 -0.231 0.000 1.417 79 H HN 0.463 nan 8.280 nan 0.000 0.527 80 F N 0.089 120.153 119.950 0.190 0.000 2.576 80 F HA 0.338 4.866 4.527 0.001 0.000 0.313 80 F C -0.482 175.529 175.800 0.352 0.000 1.078 80 F CA -0.956 57.205 58.000 0.267 0.000 0.921 80 F CB 2.478 41.693 39.000 0.358 0.000 1.232 80 F HN -0.197 nan 8.300 nan 0.000 0.459 81 D N 2.023 122.776 120.400 0.587 0.000 2.474 81 D HA 0.220 4.861 4.640 0.002 0.000 0.234 81 D C -1.843 174.753 176.300 0.493 0.000 1.323 81 D CA -0.221 54.126 54.000 0.578 0.000 0.915 81 D CB 0.776 41.884 40.800 0.513 0.000 1.487 81 D HN 0.557 nan 8.370 nan 0.000 0.524 82 D N 0.464 121.186 120.400 0.537 0.000 2.601 82 D HA 0.550 5.191 4.640 0.002 0.000 0.230 82 D C 0.111 176.675 176.300 0.441 0.000 1.106 82 D CA -0.450 53.815 54.000 0.441 0.000 0.873 82 D CB 1.929 42.976 40.800 0.412 0.000 1.515 82 D HN 0.226 nan 8.370 nan 0.000 0.468 83 T N -2.728 112.011 114.554 0.308 0.000 2.922 83 T HA 0.209 4.560 4.350 0.002 0.000 0.281 83 T C 1.060 175.912 174.700 0.253 0.000 1.005 83 T CA -0.481 61.778 62.100 0.264 0.000 0.982 83 T CB 1.262 70.249 68.868 0.198 0.000 1.158 83 T HN 0.442 nan 8.240 nan 0.000 0.566 84 H N 0.298 119.464 119.070 0.160 0.000 2.352 84 H HA -0.085 4.472 4.556 0.001 0.000 0.299 84 H C 2.263 177.759 175.328 0.280 0.000 1.097 84 H CA 2.239 58.399 56.048 0.186 0.000 1.311 84 H CB -0.564 29.241 29.762 0.072 0.000 1.377 84 H HN 0.766 nan 8.280 nan 0.000 0.504 85 A N 0.192 123.196 122.820 0.306 0.000 1.883 85 A HA -0.196 4.125 4.320 0.002 0.000 0.217 85 A C 2.727 180.447 177.584 0.228 0.000 1.186 85 A CA 2.806 54.995 52.037 0.254 0.000 0.624 85 A CB -1.164 17.945 19.000 0.181 0.000 0.822 85 A HN 0.689 nan 8.150 nan 0.000 0.444 86 T N -3.307 111.360 114.554 0.188 0.000 2.904 86 T HA -0.072 4.279 4.350 0.002 0.000 0.267 86 T C 1.818 176.589 174.700 0.120 0.000 1.059 86 T CA 1.450 63.644 62.100 0.156 0.000 1.137 86 T CB -0.305 68.667 68.868 0.173 0.000 0.879 86 T HN 0.191 nan 8.240 nan 0.000 0.467 87 M N 0.495 120.173 119.600 0.130 0.000 2.229 87 M HA 0.065 4.546 4.480 0.002 0.000 0.264 87 M C 2.176 178.383 176.300 -0.155 0.000 1.063 87 M CA 1.183 56.517 55.300 0.058 0.000 1.114 87 M CB -1.303 31.353 32.600 0.094 0.000 1.387 87 M HN 0.449 nan 8.290 nan 0.000 0.420 88 Y N 1.172 121.284 120.300 -0.313 0.000 2.128 88 Y HA -0.144 4.407 4.550 0.001 0.000 0.284 88 Y C 2.268 177.938 175.900 -0.383 0.000 1.154 88 Y CA 1.982 59.677 58.100 -0.676 0.000 1.149 88 Y CB -0.857 37.437 38.460 -0.277 0.000 0.976 88 Y HN 0.218 nan 8.280 nan 0.000 0.505 89 G N 0.171 108.777 108.800 -0.323 0.000 2.418 89 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 89 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 89 G C 1.766 176.504 174.900 -0.270 0.000 1.158 89 G CA 0.864 45.780 45.100 -0.307 0.000 0.771 89 G HN 0.393 nan 8.290 nan 0.000 0.545 90 R N -0.288 120.121 120.500 -0.152 0.000 2.091 90 R HA -0.023 4.318 4.340 0.002 0.000 0.238 90 R C 2.491 178.711 176.300 -0.133 0.000 1.136 90 R CA 1.059 57.122 56.100 -0.062 0.000 0.959 90 R CB -0.294 30.090 30.300 0.142 0.000 0.856 90 R HN 0.292 nan 8.270 nan 0.000 0.437 91 I N 0.748 121.157 120.570 -0.268 0.000 2.252 91 I HA -0.223 3.947 4.170 0.002 0.000 0.245 91 I C 2.257 178.162 176.117 -0.353 0.000 1.102 91 I CA 1.381 62.488 61.300 -0.323 0.000 1.385 91 I CB -0.903 36.790 38.000 -0.512 0.000 1.064 91 I HN 0.181 nan 8.210 nan 0.000 0.414 92 R N 0.444 120.636 120.500 -0.513 0.000 2.103 92 R HA -0.248 4.093 4.340 0.002 0.000 0.242 92 R C 2.235 178.374 176.300 -0.268 0.000 1.142 92 R CA 1.724 57.582 56.100 -0.404 0.000 0.960 92 R CB -0.443 29.568 30.300 -0.481 0.000 0.858 92 R HN 0.511 nan 8.270 nan 0.000 0.439 93 Q N 0.947 120.594 119.800 -0.256 0.000 2.084 93 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 93 Q C 1.598 177.453 176.000 -0.241 0.000 0.978 93 Q CA 1.316 56.984 55.803 -0.225 0.000 0.844 93 Q CB 0.187 28.807 28.738 -0.196 0.000 0.898 93 Q HN 0.071 nan 8.270 nan 0.000 0.426 94 K N 0.022 120.260 120.400 -0.269 0.000 2.211 94 K HA -0.071 4.250 4.320 0.002 0.000 0.203 94 K C 1.836 178.335 176.600 -0.168 0.000 1.050 94 K CA 1.628 57.714 56.287 -0.335 0.000 0.945 94 K CB -0.011 32.077 32.500 -0.688 0.000 0.732 94 K HN 0.474 nan 8.250 nan 0.000 0.451 95 T N -2.260 112.230 114.554 -0.108 0.000 3.092 95 T HA 0.049 4.400 4.350 0.002 0.000 0.258 95 T C 1.614 176.280 174.700 -0.058 0.000 1.031 95 T CA 0.352 62.447 62.100 -0.008 0.000 0.925 95 T CB 0.158 69.046 68.868 0.033 0.000 1.036 95 T HN 0.070 nan 8.240 nan 0.000 0.544 96 S N 1.399 117.026 115.700 -0.122 0.000 2.461 96 S HA 0.012 4.483 4.470 0.002 0.000 0.228 96 S C 0.714 175.231 174.600 -0.138 0.000 1.005 96 S CA 0.472 58.591 58.200 -0.134 0.000 0.942 96 S CB -0.494 62.597 63.200 -0.182 0.000 0.776 96 S HN 0.421 nan 8.310 nan 0.000 0.514 97 D N 0.235 120.542 120.400 -0.155 0.000 3.012 97 D HA -0.131 4.510 4.640 0.002 0.000 0.222 97 D C 0.139 176.240 176.300 -0.331 0.000 1.167 97 D CA 1.030 54.930 54.000 -0.167 0.000 0.854 97 D CB -1.666 39.092 40.800 -0.070 0.000 1.107 97 D HN 0.522 nan 8.370 nan 0.000 0.421 98 L N -0.487 120.418 121.223 -0.531 0.000 3.135 98 L HA 0.168 4.509 4.340 0.002 0.000 0.279 98 L C 0.853 176.869 176.870 -1.424 0.000 1.200 98 L CA -0.221 53.992 54.840 -1.045 0.000 1.016 98 L CB 0.331 42.064 42.059 -0.543 0.000 1.391 98 L HN -0.029 nan 8.230 nan 0.000 0.588 99 N N 0.407 118.615 118.700 -0.820 0.000 2.605 99 N HA -0.009 4.732 4.740 0.002 0.000 0.258 99 N C 0.550 175.787 175.510 -0.455 0.000 1.156 99 N CA -0.280 52.428 53.050 -0.570 0.000 1.008 99 N CB 0.328 38.615 38.487 -0.333 0.000 1.354 99 N HN 0.236 nan 8.380 nan 0.000 0.509 100 W N 2.555 123.833 121.300 -0.037 0.000 2.342 100 W HA -0.143 4.518 4.660 0.001 0.000 0.297 100 W C 2.319 178.819 176.519 -0.033 0.000 1.213 100 W CA 0.302 57.629 57.345 -0.030 0.000 1.251 100 W CB -0.063 29.382 29.460 -0.025 0.000 1.136 100 W HN 0.564 nan 8.180 nan 0.000 0.526 101 A N 0.192 123.082 122.820 0.117 0.000 2.070 101 A HA -0.126 4.195 4.320 0.002 0.000 0.220 101 A C 1.522 179.116 177.584 0.017 0.000 1.159 101 A CA 1.275 53.345 52.037 0.056 0.000 0.656 101 A CB -0.272 18.735 19.000 0.011 0.000 0.800 101 A HN 0.166 nan 8.150 nan 0.000 0.453 102 E N -0.225 119.963 120.200 -0.020 0.000 2.685 102 E HA 0.146 4.497 4.350 0.002 0.000 0.208 102 E C -1.201 175.391 176.600 -0.014 0.000 0.996 102 E CA 0.001 56.384 56.400 -0.028 0.000 1.054 102 E CB 0.207 29.865 29.700 -0.071 0.000 1.075 102 E HN 0.544 nan 8.360 nan 0.000 0.460 103 D N 1.366 121.794 120.400 0.046 0.000 2.358 103 D HA 0.243 4.884 4.640 0.002 0.000 0.253 103 D C -2.617 173.765 176.300 0.136 0.000 1.288 103 D CA -1.800 52.250 54.000 0.082 0.000 0.950 103 D CB 1.363 42.225 40.800 0.104 0.000 1.197 103 D HN -0.188 nan 8.370 nan 0.000 0.550 104 P HA 0.307 nan 4.420 nan 0.000 0.274 104 P C -2.648 174.656 177.300 0.006 0.000 1.231 104 P CA -1.361 61.756 63.100 0.028 0.000 0.790 104 P CB 0.172 31.884 31.700 0.020 0.000 0.951 105 P HA 0.112 nan 4.420 nan 0.000 0.271 105 P C -0.364 176.949 177.300 0.020 0.000 1.218 105 P CA 0.001 63.070 63.100 -0.052 0.000 0.780 105 P CB 0.393 31.927 31.700 -0.277 0.000 0.901 106 S N 1.983 117.741 115.700 0.098 0.000 2.572 106 S HA 0.187 4.658 4.470 0.002 0.000 0.279 106 S C 0.367 175.094 174.600 0.211 0.000 1.341 106 S CA -0.403 57.866 58.200 0.116 0.000 1.043 106 S CB 0.036 63.286 63.200 0.084 0.000 0.887 106 S HN 0.270 nan 8.310 nan 0.000 0.516 107 R N 2.042 122.617 120.500 0.126 0.000 2.196 107 R HA 0.330 4.671 4.340 0.002 0.000 0.340 107 R C 0.144 176.490 176.300 0.076 0.000 1.043 107 R CA -0.309 55.860 56.100 0.116 0.000 0.883 107 R CB 0.623 30.986 30.300 0.105 0.000 1.078 107 R HN 0.715 nan 8.270 nan 0.000 0.462 108 T N -0.231 114.326 114.554 0.005 0.000 2.932 108 T HA 0.615 4.966 4.350 0.002 0.000 0.289 108 T C -0.362 174.328 174.700 -0.017 0.000 1.039 108 T CA -1.096 60.992 62.100 -0.021 0.000 1.024 108 T CB 2.172 70.987 68.868 -0.088 0.000 1.090 108 T HN 0.301 nan 8.240 nan 0.000 0.496 109 R N 0.606 121.108 120.500 0.003 0.000 2.502 109 R HA 0.455 4.796 4.340 0.002 0.000 0.300 109 R C -1.786 174.489 176.300 -0.043 0.000 0.984 109 R CA -0.681 55.423 56.100 0.007 0.000 0.882 109 R CB 0.448 30.745 30.300 -0.004 0.000 1.180 109 R HN 0.867 nan 8.270 nan 0.000 0.444 110 H N 4.212 123.256 119.070 -0.044 0.000 2.724 110 H HA 0.350 4.907 4.556 0.001 0.000 0.278 110 H C -0.491 174.848 175.328 0.018 0.000 1.159 110 H CA -0.405 55.631 56.048 -0.020 0.000 1.254 110 H CB 0.457 30.167 29.762 -0.086 0.000 1.412 110 H HN 0.286 nan 8.280 nan 0.000 0.488 111 L N 3.514 124.813 121.223 0.126 0.000 2.319 111 L HA 0.225 4.566 4.340 0.002 0.000 0.280 111 L C -0.183 176.774 176.870 0.145 0.000 1.099 111 L CA -0.273 54.624 54.840 0.095 0.000 0.828 111 L CB 0.941 43.034 42.059 0.057 0.000 1.150 111 L HN 0.346 nan 8.230 nan 0.000 0.442 112 V N 3.140 123.141 119.914 0.144 0.000 2.347 112 V HA 0.692 4.813 4.120 0.002 0.000 0.280 112 V C 0.066 176.283 176.094 0.204 0.000 1.021 112 V CA -0.165 62.251 62.300 0.193 0.000 0.847 112 V CB 1.122 33.125 31.823 0.300 0.000 0.990 112 V HN 0.950 nan 8.190 nan 0.000 0.444 113 S N 2.919 118.709 115.700 0.151 0.000 2.705 113 S HA 0.600 5.071 4.470 0.002 0.000 0.280 113 S C -0.265 174.394 174.600 0.099 0.000 1.174 113 S CA -0.752 57.529 58.200 0.134 0.000 0.823 113 S CB 1.471 64.723 63.200 0.088 0.000 1.162 113 S HN 0.655 nan 8.310 nan 0.000 0.487 114 N N -0.770 117.978 118.700 0.081 0.000 2.740 114 N HA -0.110 4.631 4.740 0.002 0.000 0.248 114 N C -0.687 174.855 175.510 0.052 0.000 1.062 114 N CA 0.795 53.875 53.050 0.050 0.000 0.704 114 N CB -1.816 36.689 38.487 0.030 0.000 0.968 114 N HN 0.668 nan 8.380 nan 0.000 0.547 115 V N 1.142 121.106 119.914 0.083 0.000 2.439 115 V HA 0.209 4.330 4.120 0.002 0.000 0.271 115 V C 0.963 177.093 176.094 0.059 0.000 1.040 115 V CA 0.072 62.427 62.300 0.092 0.000 1.002 115 V CB 0.352 32.261 31.823 0.143 0.000 1.000 115 V HN 0.191 nan 8.190 nan 0.000 0.477 116 I N 5.812 126.401 120.570 0.031 0.000 2.389 116 I HA 0.469 4.640 4.170 0.002 0.000 0.288 116 I C -0.430 175.759 176.117 0.121 0.000 0.999 116 I CA -0.682 60.671 61.300 0.089 0.000 1.129 116 I CB 1.963 40.066 38.000 0.172 0.000 1.288 116 I HN 0.255 nan 8.210 nan 0.000 0.444 117 V N 6.482 126.499 119.914 0.172 0.000 2.547 117 V HA 0.540 4.660 4.120 0.002 0.000 0.299 117 V C -0.087 176.159 176.094 0.253 0.000 1.040 117 V CA -0.694 61.707 62.300 0.167 0.000 0.913 117 V CB 1.992 33.861 31.823 0.077 0.000 0.992 117 V HN 0.706 nan 8.190 nan 0.000 0.449 118 R N 2.502 123.158 120.500 0.260 0.000 2.532 118 R HA 0.453 4.793 4.340 0.002 0.000 0.297 118 R C -0.717 175.658 176.300 0.125 0.000 0.984 118 R CA -0.567 55.655 56.100 0.203 0.000 0.884 118 R CB 1.682 32.101 30.300 0.199 0.000 1.182 118 R HN 0.825 nan 8.270 nan 0.000 0.442 119 E N 4.560 124.812 120.200 0.087 0.000 2.290 119 E HA 0.120 4.471 4.350 0.002 0.000 0.277 119 E C -0.070 176.559 176.600 0.048 0.000 1.035 119 E CA 0.062 56.499 56.400 0.062 0.000 0.873 119 E CB 1.401 31.131 29.700 0.050 0.000 1.029 119 E HN 0.369 nan 8.360 nan 0.000 0.419 120 M N 1.624 121.250 119.600 0.043 0.000 2.245 120 M HA 0.089 4.570 4.480 0.002 0.000 0.292 120 M C 0.377 176.688 176.300 0.019 0.000 1.176 120 M CA -0.315 55.003 55.300 0.030 0.000 1.035 120 M CB 0.581 33.202 32.600 0.035 0.000 1.440 120 M HN 0.380 nan 8.290 nan 0.000 0.494 121 D N 0.058 120.464 120.400 0.011 0.000 2.371 121 D HA 0.004 4.645 4.640 0.002 0.000 0.221 121 D C -0.224 176.078 176.300 0.004 0.000 0.986 121 D CA 0.842 54.845 54.000 0.005 0.000 0.899 121 D CB -0.044 40.757 40.800 0.000 0.000 0.902 121 D HN 0.416 nan 8.370 nan 0.000 0.530 122 T N 2.077 116.634 114.554 0.006 0.000 2.767 122 T HA 0.379 4.730 4.350 0.002 0.000 0.284 122 T C -2.467 172.234 174.700 0.002 0.000 0.973 122 T CA -1.678 60.423 62.100 0.002 0.000 0.996 122 T CB 1.825 70.694 68.868 0.001 0.000 0.927 122 T HN -0.148 nan 8.240 nan 0.000 0.456 123 P HA 0.285 nan 4.420 nan 0.000 0.269 123 P C 1.078 178.373 177.300 -0.008 0.000 1.209 123 P CA 0.442 63.540 63.100 -0.004 0.000 0.776 123 P CB 0.332 32.026 31.700 -0.010 0.000 0.876 124 G N 0.949 109.747 108.800 -0.004 0.000 2.184 124 G HA2 -0.202 3.759 3.960 0.002 0.000 0.264 124 G HA3 -0.202 3.759 3.960 0.002 0.000 0.264 124 G C 0.110 175.020 174.900 0.016 0.000 0.975 124 G CA 0.328 45.422 45.100 -0.009 0.000 0.642 124 G HN 0.665 nan 8.290 nan 0.000 0.536 125 T N 0.999 115.567 114.554 0.023 0.000 2.807 125 T HA 0.699 5.050 4.350 0.002 0.000 0.279 125 T C -0.032 174.694 174.700 0.043 0.000 0.993 125 T CA -0.440 61.679 62.100 0.032 0.000 0.970 125 T CB 2.013 70.895 68.868 0.023 0.000 0.950 125 T HN 0.372 nan 8.240 nan 0.000 0.441 126 L N 2.032 123.280 121.223 0.043 0.000 2.354 126 L HA 0.606 4.947 4.340 0.002 0.000 0.269 126 L C 0.056 176.969 176.870 0.072 0.000 1.005 126 L CA -0.946 53.922 54.840 0.048 0.000 0.819 126 L CB 2.270 44.332 42.059 0.004 0.000 1.311 126 L HN 0.546 nan 8.230 nan 0.000 0.423 127 E N 1.547 121.827 120.200 0.135 0.000 2.158 127 E HA 0.580 4.931 4.350 0.002 0.000 0.271 127 E C -1.703 175.056 176.600 0.265 0.000 0.911 127 E CA -0.555 55.975 56.400 0.217 0.000 0.767 127 E CB 2.137 32.012 29.700 0.292 0.000 1.120 127 E HN 0.306 nan 8.360 nan 0.000 0.405 128 V N 2.655 122.650 119.914 0.134 0.000 2.638 128 V HA 0.635 4.756 4.120 0.002 0.000 0.306 128 V C -0.374 175.590 176.094 -0.218 0.000 1.052 128 V CA -0.789 61.510 62.300 -0.003 0.000 0.885 128 V CB 1.564 33.427 31.823 0.066 0.000 0.999 128 V HN 0.783 nan 8.190 nan 0.000 0.424 129 A N 3.599 126.057 122.820 -0.603 0.000 2.325 129 A HA 1.006 5.327 4.320 0.002 0.000 0.333 129 A C -0.024 177.445 177.584 -0.193 0.000 1.155 129 A CA -0.221 51.480 52.037 -0.560 0.000 0.814 129 A CB 1.527 19.934 19.000 -0.989 0.000 1.206 129 A HN 1.283 nan 8.150 nan 0.000 0.482 130 S N -0.146 115.501 115.700 -0.090 0.000 2.596 130 S HA 0.833 5.304 4.470 0.002 0.000 0.270 130 S C -0.478 174.140 174.600 0.031 0.000 1.155 130 S CA -0.174 58.020 58.200 -0.010 0.000 0.827 130 S CB 1.280 64.470 63.200 -0.018 0.000 1.130 130 S HN 2.055 nan 8.310 nan 0.000 0.467 131 A N 1.020 123.868 122.820 0.047 0.000 2.306 131 A HA 0.904 5.225 4.320 0.002 0.000 0.330 131 A C -0.574 177.084 177.584 0.122 0.000 1.146 131 A CA -0.850 51.204 52.037 0.028 0.000 0.827 131 A CB 0.207 19.201 19.000 -0.011 0.000 1.178 131 A HN 1.536 nan 8.150 nan 0.000 0.490 132 F N 0.384 120.356 119.950 0.036 0.000 2.613 132 F HA 0.762 5.290 4.527 0.002 0.000 0.314 132 F C -1.334 174.509 175.800 0.072 0.000 1.075 132 F CA -1.494 56.539 58.000 0.055 0.000 0.945 132 F CB 1.563 40.612 39.000 0.082 0.000 1.310 132 F HN 0.417 nan 8.300 nan 0.000 0.467 133 L N 4.654 126.035 121.223 0.264 0.000 2.372 133 L HA 0.529 4.870 4.340 0.002 0.000 0.273 133 L C -1.769 175.262 176.870 0.268 0.000 0.989 133 L CA -0.651 54.314 54.840 0.209 0.000 0.841 133 L CB 1.479 43.599 42.059 0.102 0.000 1.225 133 L HN 0.930 nan 8.230 nan 0.000 0.414 134 L N 5.899 127.328 121.223 0.342 0.000 2.276 134 L HA 0.367 4.708 4.340 0.002 0.000 0.286 134 L C -1.355 175.619 176.870 0.174 0.000 1.024 134 L CA -0.642 54.241 54.840 0.072 0.000 0.826 134 L CB 1.377 43.364 42.059 -0.120 0.000 1.211 134 L HN 0.608 nan 8.230 nan 0.000 0.422 135 Y N 6.223 126.497 120.300 -0.043 0.000 2.326 135 Y HA 0.455 5.006 4.550 0.002 0.000 0.337 135 Y C -0.470 175.409 175.900 -0.034 0.000 1.023 135 Y CA -0.354 57.731 58.100 -0.025 0.000 1.143 135 Y CB 0.618 39.054 38.460 -0.040 0.000 1.183 135 Y HN 0.515 nan 8.280 nan 0.000 0.485 136 R N 4.688 124.968 120.500 -0.367 0.000 2.532 136 R HA 0.503 4.844 4.340 0.002 0.000 0.297 136 R C -1.706 174.374 176.300 -0.367 0.000 0.984 136 R CA -0.276 55.703 56.100 -0.202 0.000 0.884 136 R CB 1.558 31.861 30.300 0.006 0.000 1.182 136 R HN 0.856 nan 8.270 nan 0.000 0.442 137 S N 4.027 119.634 115.700 -0.156 0.000 2.570 137 S HA 0.836 5.306 4.470 0.002 0.000 0.286 137 S C -0.782 173.809 174.600 -0.015 0.000 1.099 137 S CA -0.909 57.225 58.200 -0.110 0.000 0.913 137 S CB 2.345 65.546 63.200 0.002 0.000 1.085 137 S HN 0.850 nan 8.310 nan 0.000 0.480 138 R N 1.501 121.991 120.500 -0.017 0.000 2.734 138 R HA 0.711 5.052 4.340 0.002 0.000 0.271 138 R C -0.381 175.921 176.300 0.004 0.000 1.021 138 R CA -1.044 55.060 56.100 0.007 0.000 0.893 138 R CB 0.022 30.328 30.300 0.009 0.000 1.244 138 R HN 0.679 nan 8.270 nan 0.000 0.464 139 L N -1.053 120.177 121.223 0.012 0.000 6.593 139 L HA -0.416 3.925 4.340 0.002 0.000 0.053 139 L C 1.487 178.362 176.870 0.008 0.000 1.816 139 L CA 1.608 56.454 54.840 0.009 0.000 1.701 139 L CB -1.067 40.995 42.059 0.006 0.000 2.696 139 L HN 0.876 nan 8.230 nan 0.000 1.037 140 E N -0.357 119.845 120.200 0.003 0.000 2.033 140 E HA -0.042 4.309 4.350 0.002 0.000 0.189 140 E C 1.591 178.193 176.600 0.004 0.000 0.979 140 E CA 1.318 57.720 56.400 0.004 0.000 0.802 140 E CB 0.109 29.810 29.700 0.000 0.000 0.763 140 E HN 0.380 nan 8.360 nan 0.000 0.449 141 R N 0.151 120.648 120.500 -0.004 0.000 2.541 141 R HA 0.134 4.475 4.340 0.002 0.000 0.332 141 R C 0.175 176.461 176.300 -0.024 0.000 0.951 141 R CA -0.063 56.033 56.100 -0.008 0.000 1.136 141 R CB 0.457 30.751 30.300 -0.010 0.000 1.449 141 R HN 0.134 nan 8.270 nan 0.000 0.531 142 Q N 1.797 121.578 119.800 -0.032 0.000 2.313 142 Q HA 0.255 4.596 4.340 0.002 0.000 0.266 142 Q C -1.020 174.922 176.000 -0.098 0.000 0.989 142 Q CA 0.294 56.063 55.803 -0.057 0.000 0.890 142 Q CB 0.952 29.663 28.738 -0.045 0.000 1.200 142 Q HN -0.158 nan 8.270 nan 0.000 0.396 143 V N 4.479 124.305 119.914 -0.147 0.000 2.733 143 V HA 0.396 4.517 4.120 0.002 0.000 0.306 143 V C -1.108 174.806 176.094 -0.300 0.000 1.084 143 V CA -0.902 61.236 62.300 -0.269 0.000 0.905 143 V CB 2.215 33.888 31.823 -0.251 0.000 1.010 143 V HN 0.870 nan 8.190 nan 0.000 0.424 144 D N 2.876 123.033 120.400 -0.405 0.000 2.646 144 D HA 0.604 5.245 4.640 0.002 0.000 0.245 144 D C -1.060 174.870 176.300 -0.617 0.000 1.099 144 D CA -0.267 53.431 54.000 -0.504 0.000 0.849 144 D CB 3.043 43.524 40.800 -0.532 0.000 1.448 144 D HN 0.263 nan 8.370 nan 0.000 0.489 145 V N 2.410 121.970 119.914 -0.590 0.000 2.495 145 V HA 0.480 4.601 4.120 0.002 0.000 0.298 145 V C -0.764 175.064 176.094 -0.442 0.000 1.031 145 V CA -0.674 61.407 62.300 -0.365 0.000 0.871 145 V CB 1.047 32.779 31.823 -0.153 0.000 0.988 145 V HN 0.347 nan 8.190 nan 0.000 0.432 146 F N 2.742 122.736 119.950 0.073 0.000 2.520 146 F HA 0.871 5.399 4.527 0.002 0.000 0.322 146 F C 0.374 176.274 175.800 0.168 0.000 1.103 146 F CA -0.587 57.528 58.000 0.191 0.000 0.926 146 F CB 2.006 41.271 39.000 0.441 0.000 1.154 146 F HN 0.581 nan 8.300 nan 0.000 0.453 147 A N 1.369 124.272 122.820 0.138 0.000 2.469 147 A HA 1.018 5.339 4.320 0.002 0.000 0.299 147 A C -0.237 176.984 177.584 -0.606 0.000 1.098 147 A CA -0.177 51.706 52.037 -0.257 0.000 0.737 147 A CB 1.738 20.638 19.000 -0.167 0.000 1.312 147 A HN 1.269 nan 8.150 nan 0.000 0.414 148 G N -0.563 107.527 108.800 -1.184 0.000 2.360 148 G HA2 0.473 4.434 3.960 0.002 0.000 0.276 148 G HA3 0.473 4.434 3.960 0.002 0.000 0.276 148 G C -1.565 172.926 174.900 -0.682 0.000 1.256 148 G CA 0.020 44.612 45.100 -0.848 0.000 0.890 148 G HN 0.927 nan 8.290 nan 0.000 0.486 149 E N -0.364 119.772 120.200 -0.107 0.000 2.293 149 E HA 0.667 5.018 4.350 0.002 0.000 0.270 149 E C -0.746 176.004 176.600 0.249 0.000 0.879 149 E CA -0.784 55.667 56.400 0.084 0.000 0.756 149 E CB 1.777 31.495 29.700 0.030 0.000 1.208 149 E HN 0.461 nan 8.360 nan 0.000 0.428 150 R N 2.734 123.349 120.500 0.191 0.000 2.445 150 R HA 0.495 4.836 4.340 0.002 0.000 0.308 150 R C -0.561 175.746 176.300 0.011 0.000 0.961 150 R CA -0.732 55.419 56.100 0.085 0.000 0.862 150 R CB 1.764 32.078 30.300 0.024 0.000 1.144 150 R HN 0.352 nan 8.270 nan 0.000 0.447 151 R N 1.902 122.414 120.500 0.019 0.000 2.337 151 R HA 0.291 4.632 4.340 0.002 0.000 0.319 151 R C -1.077 175.270 176.300 0.078 0.000 0.954 151 R CA -0.768 55.348 56.100 0.027 0.000 0.840 151 R CB 1.335 31.688 30.300 0.088 0.000 1.164 151 R HN 0.471 nan 8.270 nan 0.000 0.472 152 D N 1.518 121.978 120.400 0.099 0.000 2.269 152 D HA 0.317 4.958 4.640 0.002 0.000 0.244 152 D C -0.535 175.841 176.300 0.126 0.000 0.992 152 D CA -0.598 53.482 54.000 0.133 0.000 0.894 152 D CB 2.464 43.386 40.800 0.203 0.000 1.248 152 D HN 0.041 nan 8.370 nan 0.000 0.468 153 V N 2.212 122.193 119.914 0.112 0.000 2.347 153 V HA 0.361 4.482 4.120 0.002 0.000 0.280 153 V C 0.024 176.148 176.094 0.052 0.000 1.021 153 V CA -0.644 61.707 62.300 0.085 0.000 0.847 153 V CB 0.925 32.797 31.823 0.082 0.000 0.990 153 V HN 0.281 nan 8.190 nan 0.000 0.444 154 L N 5.267 126.492 121.223 0.004 0.000 2.325 154 L HA 0.688 5.029 4.340 0.002 0.000 0.278 154 L C 0.055 176.930 176.870 0.007 0.000 1.023 154 L CA -0.658 54.146 54.840 -0.060 0.000 0.811 154 L CB 1.854 43.742 42.059 -0.285 0.000 1.249 154 L HN 0.516 nan 8.230 nan 0.000 0.431 155 R N 2.530 123.045 120.500 0.025 0.000 2.599 155 R HA 0.529 4.870 4.340 0.002 0.000 0.295 155 R C -0.424 175.894 176.300 0.030 0.000 0.963 155 R CA -0.808 55.310 56.100 0.029 0.000 0.883 155 R CB 1.870 32.163 30.300 -0.011 0.000 1.171 155 R HN 0.642 nan 8.270 nan 0.000 0.450 156 I N 0.842 121.391 120.570 -0.034 0.000 2.813 156 I HA 0.445 4.616 4.170 0.002 0.000 0.287 156 I C -0.305 175.679 176.117 -0.222 0.000 1.196 156 I CA 0.043 61.182 61.300 -0.268 0.000 1.421 156 I CB 0.954 38.795 38.000 -0.266 0.000 1.365 156 I HN 0.592 nan 8.210 nan 0.000 0.591 157 A N 4.056 126.700 122.820 -0.294 0.000 2.594 157 A HA 0.392 4.713 4.320 0.002 0.000 0.295 157 A C -0.269 177.205 177.584 -0.183 0.000 1.071 157 A CA -0.656 51.268 52.037 -0.188 0.000 0.685 157 A CB 1.544 20.457 19.000 -0.145 0.000 1.285 157 A HN 0.776 nan 8.150 nan 0.000 0.405 158 D N 0.679 121.004 120.400 -0.125 0.000 2.328 158 D HA 0.017 4.658 4.640 0.002 0.000 0.226 158 D C 0.332 176.583 176.300 -0.081 0.000 1.066 158 D CA 0.344 54.282 54.000 -0.103 0.000 0.861 158 D CB 0.042 40.794 40.800 -0.080 0.000 0.912 158 D HN 0.680 nan 8.370 nan 0.000 0.521 159 N N 0.311 118.965 118.700 -0.077 0.000 2.354 159 N HA 0.069 4.810 4.740 0.002 0.000 0.246 159 N C -2.150 173.341 175.510 -0.033 0.000 1.285 159 N CA -1.049 51.976 53.050 -0.041 0.000 0.925 159 N CB 0.087 38.560 38.487 -0.022 0.000 1.174 159 N HN -0.303 nan 8.380 nan 0.000 0.478 160 P HA 0.036 nan 4.420 nan 0.000 0.239 160 P C 0.414 177.734 177.300 0.032 0.000 1.184 160 P CA 0.594 63.697 63.100 0.005 0.000 0.760 160 P CB 0.169 31.878 31.700 0.016 0.000 0.884 161 L N -2.505 118.759 121.223 0.068 0.000 2.556 161 L HA 0.370 4.711 4.340 0.002 0.000 0.226 161 L C 1.769 178.695 176.870 0.094 0.000 1.089 161 L CA 1.114 56.060 54.840 0.177 0.000 0.864 161 L CB -0.730 41.537 42.059 0.347 0.000 1.067 161 L HN 0.109 nan 8.230 nan 0.000 0.477 162 G N -1.190 107.548 108.800 -0.102 0.000 2.176 162 G HA2 -0.286 3.675 3.960 0.002 0.000 0.253 162 G HA3 -0.286 3.675 3.960 0.002 0.000 0.253 162 G C 0.229 174.630 174.900 -0.833 0.000 0.979 162 G CA 0.202 45.047 45.100 -0.425 0.000 0.641 162 G HN 0.171 nan 8.290 nan 0.000 0.530 163 F N -0.251 119.508 119.950 -0.319 0.000 2.626 163 F HA 0.737 5.265 4.527 0.001 0.000 0.311 163 F C 0.161 175.752 175.800 -0.348 0.000 1.088 163 F CA -0.929 56.765 58.000 -0.511 0.000 0.949 163 F CB 1.559 39.889 39.000 -1.117 0.000 1.322 163 F HN 0.024 nan 8.300 nan 0.000 0.461 164 Q N 1.060 120.822 119.800 -0.062 0.000 2.387 164 Q HA 0.622 4.963 4.340 0.002 0.000 0.273 164 Q C -1.234 174.753 176.000 -0.022 0.000 1.089 164 Q CA -1.065 54.721 55.803 -0.029 0.000 0.824 164 Q CB 3.279 31.986 28.738 -0.052 0.000 1.367 164 Q HN 0.521 nan 8.270 nan 0.000 0.443 165 I N 1.588 122.175 120.570 0.029 0.000 2.322 165 I HA 0.126 4.297 4.170 0.002 0.000 0.292 165 I C 0.707 176.851 176.117 0.044 0.000 1.060 165 I CA 0.114 61.453 61.300 0.066 0.000 1.309 165 I CB 1.075 39.150 38.000 0.125 0.000 1.415 165 I HN 0.764 nan 8.210 nan 0.000 0.492 166 A N 6.679 129.531 122.820 0.053 0.000 2.044 166 A HA 0.223 4.544 4.320 0.002 0.000 0.213 166 A C 0.838 178.483 177.584 0.103 0.000 1.169 166 A CA 0.733 52.805 52.037 0.058 0.000 0.724 166 A CB 0.263 19.286 19.000 0.039 0.000 0.840 166 A HN 0.635 nan 8.150 nan 0.000 0.463 167 K N -0.724 119.747 120.400 0.119 0.000 2.525 167 K HA 0.503 4.824 4.320 0.002 0.000 0.254 167 K C -1.268 175.416 176.600 0.140 0.000 0.934 167 K CA -0.589 55.787 56.287 0.148 0.000 0.802 167 K CB 2.639 35.223 32.500 0.140 0.000 1.295 167 K HN 0.248 nan 8.250 nan 0.000 0.433 168 R N 1.474 122.050 120.500 0.127 0.000 2.514 168 R HA 0.355 4.696 4.340 0.002 0.000 0.296 168 R C -1.455 174.822 176.300 -0.040 0.000 1.012 168 R CA -0.242 55.888 56.100 0.050 0.000 0.897 168 R CB 1.880 32.206 30.300 0.044 0.000 1.184 168 R HN 0.529 nan 8.270 nan 0.000 0.440 169 T N 5.684 120.235 114.554 -0.004 0.000 2.792 169 T HA 0.491 4.842 4.350 0.002 0.000 0.280 169 T C -0.520 174.116 174.700 -0.107 0.000 0.990 169 T CA -0.420 61.673 62.100 -0.012 0.000 0.960 169 T CB 0.896 69.848 68.868 0.140 0.000 0.939 169 T HN 0.413 nan 8.240 nan 0.000 0.439 170 I N 3.604 124.043 120.570 -0.218 0.000 2.362 170 I HA 0.431 4.602 4.170 0.002 0.000 0.289 170 I C -0.230 175.817 176.117 -0.117 0.000 0.994 170 I CA -0.531 60.675 61.300 -0.157 0.000 1.158 170 I CB 1.443 39.258 38.000 -0.307 0.000 1.315 170 I HN 0.528 nan 8.210 nan 0.000 0.451 171 I N 6.844 127.426 120.570 0.021 0.000 2.337 171 I HA 0.212 4.383 4.170 0.002 0.000 0.291 171 I C -0.503 175.672 176.117 0.098 0.000 1.046 171 I CA -0.469 60.874 61.300 0.072 0.000 1.324 171 I CB 0.953 39.008 38.000 0.093 0.000 1.409 171 I HN 0.357 nan 8.210 nan 0.000 0.494 172 L N 6.893 128.151 121.223 0.058 0.000 2.295 172 L HA 0.371 4.712 4.340 0.002 0.000 0.285 172 L C -0.043 176.840 176.870 0.021 0.000 1.035 172 L CA 0.002 54.873 54.840 0.053 0.000 0.806 172 L CB 1.010 43.057 42.059 -0.019 0.000 1.214 172 L HN 0.411 nan 8.230 nan 0.000 0.426 173 D N 5.339 125.735 120.400 -0.008 0.000 2.934 173 D HA 0.172 4.813 4.640 0.002 0.000 0.237 173 D C -0.418 175.873 176.300 -0.015 0.000 1.158 173 D CA 0.466 54.451 54.000 -0.024 0.000 0.971 173 D CB 0.107 40.873 40.800 -0.055 0.000 1.123 173 D HN 0.596 nan 8.370 nan 0.000 0.467 174 Q N -0.770 119.023 119.800 -0.011 0.000 2.418 174 Q HA 0.276 4.617 4.340 0.002 0.000 0.282 174 Q C 0.507 176.493 176.000 -0.024 0.000 1.044 174 Q CA -0.600 55.194 55.803 -0.014 0.000 0.813 174 Q CB 2.175 30.916 28.738 0.005 0.000 1.428 174 Q HN 0.128 nan 8.270 nan 0.000 0.402 175 S N -0.596 115.088 115.700 -0.026 0.000 2.440 175 S HA 0.120 4.591 4.470 0.002 0.000 0.194 175 S C 0.674 175.284 174.600 0.017 0.000 0.952 175 S CA 0.072 58.259 58.200 -0.022 0.000 0.898 175 S CB -0.253 62.921 63.200 -0.044 0.000 0.875 175 S HN 0.526 nan 8.310 nan 0.000 0.581 176 T N 3.435 117.992 114.554 0.005 0.000 2.871 176 T HA 0.301 4.652 4.350 0.002 0.000 0.296 176 T C -0.192 174.510 174.700 0.004 0.000 0.998 176 T CA -0.065 62.042 62.100 0.012 0.000 1.162 176 T CB 0.407 69.274 68.868 -0.003 0.000 0.947 176 T HN 0.246 nan 8.240 nan 0.000 0.536 177 V N 6.332 126.250 119.914 0.006 0.000 2.479 177 V HA 0.052 4.173 4.120 0.002 0.000 0.281 177 V C 1.393 177.481 176.094 -0.009 0.000 1.031 177 V CA 0.235 62.525 62.300 -0.016 0.000 1.038 177 V CB 0.385 32.176 31.823 -0.053 0.000 0.981 177 V HN 0.818 nan 8.190 nan 0.000 0.478 178 L N 4.186 125.393 121.223 -0.027 0.000 2.509 178 L HA 0.274 4.615 4.340 0.002 0.000 0.222 178 L C 1.382 178.209 176.870 -0.072 0.000 1.123 178 L CA 0.332 55.137 54.840 -0.059 0.000 0.856 178 L CB -0.170 41.834 42.059 -0.092 0.000 0.985 178 L HN 0.731 nan 8.230 nan 0.000 0.456 179 A N 1.183 123.973 122.820 -0.051 0.000 2.287 179 A HA 0.172 4.493 4.320 0.002 0.000 0.273 179 A C 1.164 178.758 177.584 0.017 0.000 1.091 179 A CA -0.284 51.737 52.037 -0.027 0.000 0.817 179 A CB 0.225 19.274 19.000 0.081 0.000 1.069 179 A HN 0.373 nan 8.150 nan 0.000 0.492 180 N N -0.004 118.704 118.700 0.014 0.000 2.515 180 N HA -0.033 4.708 4.740 0.002 0.000 0.185 180 N C -0.155 175.371 175.510 0.027 0.000 1.109 180 N CA 0.971 54.029 53.050 0.013 0.000 0.903 180 N CB -0.484 38.005 38.487 0.004 0.000 0.969 180 N HN 0.765 nan 8.380 nan 0.000 0.450 181 N N -0.979 117.753 118.700 0.054 0.000 3.179 181 N HA 0.244 4.985 4.740 0.002 0.000 0.250 181 N C -1.446 174.116 175.510 0.086 0.000 1.507 181 N CA -0.838 52.236 53.050 0.041 0.000 0.883 181 N CB 0.480 38.977 38.487 0.016 0.000 1.435 181 N HN -0.063 nan 8.380 nan 0.000 0.532 182 L N 0.684 121.930 121.223 0.038 0.000 3.096 182 L HA 0.348 4.689 4.340 0.002 0.000 0.272 182 L C 0.759 177.658 176.870 0.049 0.000 1.311 182 L CA -0.301 54.588 54.840 0.082 0.000 0.943 182 L CB 0.465 42.560 42.059 0.060 0.000 1.348 182 L HN 0.788 nan 8.230 nan 0.000 0.562 183 S N -0.334 115.343 115.700 -0.037 0.000 2.851 183 S HA 0.150 4.621 4.470 0.002 0.000 0.227 183 S C 0.395 174.820 174.600 -0.291 0.000 0.958 183 S CA -0.312 57.800 58.200 -0.147 0.000 0.990 183 S CB -0.705 62.431 63.200 -0.106 0.000 0.790 183 S HN 0.250 nan 8.310 nan 0.000 0.509 184 V N -3.105 116.604 119.914 -0.342 0.000 3.040 184 V HA 0.777 4.898 4.120 0.002 0.000 0.312 184 V C -0.750 174.968 176.094 -0.628 0.000 1.115 184 V CA -1.673 60.319 62.300 -0.515 0.000 0.998 184 V CB 0.903 32.469 31.823 -0.427 0.000 1.042 184 V HN 0.203 nan 8.190 nan 0.000 0.433 185 F N 1.455 121.185 119.950 -0.366 0.000 2.379 185 F HA 0.769 5.297 4.527 0.001 0.000 0.332 185 F C 0.046 175.594 175.800 -0.421 0.000 1.096 185 F CA -0.290 57.483 58.000 -0.379 0.000 1.105 185 F CB 1.250 39.834 39.000 -0.692 0.000 1.189 185 F HN 0.433 nan 8.300 nan 0.000 0.515 186 F N 0.000 119.962 119.950 0.019 0.000 2.286 186 F HA 0.000 4.528 4.527 0.001 0.000 0.279 186 F CA 0.000 57.890 58.000 -0.183 0.000 1.383 186 F CB 0.000 38.739 39.000 -0.435 0.000 1.145 186 F HN 0.000 nan 8.300 nan 0.000 0.574