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 2wa4_1_A DATA FIRST_RESID 15 DATA SEQUENCE EPREEAGALG PAWDESQLRS YSFPTRPIPR LSQSDPRAEE LIENEEPVVL DATA SEQUENCE TDTNLVYPAL KWDLEYLQEN IGNGDFSVYS ASTHKFLYYD EKKMANFQNF DATA SEQUENCE KPRSNREEMK FHEFVEKLQD IQQRGGEERL YLQQTLNDTV GRKIVMDFLG DATA SEQUENCE FNWNWINKQQ GKRGWGQLTS NLLLIGMEGN VTPAHYDEQQ NFFAQIKGYK DATA SEQUENCE RCILFPPDQF ECLYPYPVHH PCDRQSQVDF DNPDYERFPN FQNVVGYETV DATA SEQUENCE VGPGDVLYIP MYWWHHIESL LNGGITITVN FWYKGAPTPX XXEYPLKAHQ DATA SEQUENCE KVAIMRNIEK MLGEALGNPQ EVGPLLNTMI KGRYN 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.382 176.600 -0.364 0.000 1.382 15 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 15 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 16 P HA 0.043 nan 4.420 nan 0.000 0.267 16 P C -0.525 176.357 177.300 -0.696 0.000 1.175 16 P CA 0.311 62.509 63.100 -1.503 0.000 0.763 16 P CB 0.378 31.401 31.700 -1.129 0.000 0.795 17 R N 2.080 122.244 120.500 -0.560 0.000 2.407 17 R HA 0.195 4.538 4.340 0.004 0.000 0.303 17 R C 0.035 176.228 176.300 -0.177 0.000 0.981 17 R CA -0.609 55.373 56.100 -0.195 0.000 0.905 17 R CB 0.911 31.224 30.300 0.022 0.000 1.099 17 R HN 0.451 nan 8.270 nan 0.000 0.459 18 E N 3.334 123.466 120.200 -0.114 0.000 2.129 18 E HA 0.018 4.370 4.350 0.004 0.000 0.283 18 E C -0.513 176.069 176.600 -0.029 0.000 1.080 18 E CA 0.006 56.357 56.400 -0.082 0.000 0.867 18 E CB 0.904 30.563 29.700 -0.069 0.000 1.056 18 E HN 0.481 nan 8.360 nan 0.000 0.404 19 E N 1.023 121.216 120.200 -0.011 0.000 2.404 19 E HA 0.285 4.637 4.350 0.004 0.000 0.261 19 E C 0.122 176.730 176.600 0.013 0.000 1.074 19 E CA -0.399 56.017 56.400 0.026 0.000 0.917 19 E CB 0.590 30.322 29.700 0.053 0.000 0.965 19 E HN 0.492 nan 8.360 nan 0.000 0.433 20 A N 1.490 124.322 122.820 0.020 0.000 2.429 20 A HA 0.426 4.749 4.320 0.004 0.000 0.242 20 A C 1.245 178.836 177.584 0.010 0.000 1.088 20 A CA 0.249 52.292 52.037 0.011 0.000 0.784 20 A CB -0.522 18.485 19.000 0.012 0.000 1.038 20 A HN 0.967 nan 8.150 nan 0.000 0.501 21 G N -0.842 107.961 108.800 0.005 0.000 2.198 21 G HA2 0.153 4.115 3.960 0.004 0.000 0.260 21 G HA3 0.153 4.115 3.960 0.004 0.000 0.260 21 G C 1.045 175.946 174.900 0.002 0.000 1.025 21 G CA 1.122 46.225 45.100 0.005 0.000 0.769 21 G HN 2.659 nan 8.290 nan 0.000 0.507 22 A N -2.477 120.341 122.820 -0.004 0.000 2.860 22 A HA -0.239 4.083 4.320 0.004 0.000 0.267 22 A C 1.503 179.082 177.584 -0.009 0.000 1.421 22 A CA 1.928 53.959 52.037 -0.009 0.000 0.831 22 A CB -1.708 17.287 19.000 -0.008 0.000 1.041 22 A HN 1.407 nan 8.150 nan 0.000 0.623 23 L N -0.905 120.316 121.223 -0.004 0.000 2.599 23 L HA 0.412 4.755 4.340 0.004 0.000 0.230 23 L C 1.479 178.343 176.870 -0.010 0.000 1.141 23 L CA 0.950 55.791 54.840 0.001 0.000 0.877 23 L CB -0.239 41.830 42.059 0.016 0.000 1.009 23 L HN 1.539 nan 8.230 nan 0.000 0.447 24 G N -0.472 108.311 108.800 -0.027 0.000 2.655 24 G HA2 -0.156 3.806 3.960 0.004 0.000 0.680 24 G HA3 -0.156 3.806 3.960 0.004 0.000 0.680 24 G C -2.868 171.984 174.900 -0.081 0.000 1.302 24 G CA -1.272 43.799 45.100 -0.049 0.000 0.872 24 G HN -0.084 nan 8.290 nan 0.000 0.540 25 P HA 0.392 nan 4.420 nan 0.000 0.266 25 P C 1.027 178.193 177.300 -0.223 0.000 1.195 25 P CA 0.836 63.804 63.100 -0.220 0.000 0.768 25 P CB 0.794 32.331 31.700 -0.270 0.000 0.838 26 A N 3.807 126.436 122.820 -0.317 0.000 1.902 26 A HA -0.036 4.286 4.320 0.004 0.000 0.217 26 A C 0.488 177.886 177.584 -0.311 0.000 1.181 26 A CA 1.211 53.064 52.037 -0.306 0.000 0.623 26 A CB -0.648 18.182 19.000 -0.283 0.000 0.818 26 A HN 0.713 nan 8.150 nan 0.000 0.443 27 W N -1.484 119.615 121.300 -0.335 0.000 3.018 27 W HA 0.585 5.248 4.660 0.004 0.000 0.352 27 W C -1.664 174.779 176.519 -0.127 0.000 1.230 27 W CA -0.760 56.442 57.345 -0.239 0.000 1.162 27 W CB -0.052 29.247 29.460 -0.270 0.000 1.483 27 W HN 0.289 nan 8.180 nan 0.000 0.584 28 D N -1.733 118.758 120.400 0.151 0.000 2.547 28 D HA 0.271 4.914 4.640 0.004 0.000 0.231 28 D C 0.353 176.792 176.300 0.233 0.000 1.099 28 D CA -0.598 53.437 54.000 0.057 0.000 0.901 28 D CB 2.449 43.240 40.800 -0.015 0.000 1.478 28 D HN 0.373 nan 8.370 nan 0.000 0.471 29 E N 0.088 120.391 120.200 0.171 0.000 2.333 29 E HA -0.168 4.184 4.350 0.004 0.000 0.198 29 E C 1.604 178.275 176.600 0.118 0.000 1.007 29 E CA 1.063 57.586 56.400 0.205 0.000 0.845 29 E CB -0.108 29.678 29.700 0.143 0.000 0.766 29 E HN 0.581 nan 8.360 nan 0.000 0.507 30 S N 0.844 116.593 115.700 0.080 0.000 2.500 30 S HA -0.180 4.293 4.470 0.004 0.000 0.239 30 S C 1.557 176.189 174.600 0.053 0.000 0.989 30 S CA 0.838 59.068 58.200 0.049 0.000 0.951 30 S CB -0.124 63.096 63.200 0.034 0.000 0.759 30 S HN 0.272 nan 8.310 nan 0.000 0.523 31 Q N 0.464 120.317 119.800 0.089 0.000 2.222 31 Q HA 0.428 4.770 4.340 0.004 0.000 0.206 31 Q C -0.469 175.564 176.000 0.055 0.000 0.877 31 Q CA -0.077 55.772 55.803 0.077 0.000 0.958 31 Q CB 0.316 29.119 28.738 0.107 0.000 1.075 31 Q HN 0.530 nan 8.270 nan 0.000 0.483 32 L N 0.900 122.149 121.223 0.045 0.000 2.334 32 L HA 0.509 4.851 4.340 0.004 0.000 0.276 32 L C 0.099 176.943 176.870 -0.045 0.000 1.014 32 L CA -0.880 53.968 54.840 0.014 0.000 0.815 32 L CB 1.659 43.735 42.059 0.028 0.000 1.268 32 L HN 0.048 nan 8.230 nan 0.000 0.428 33 R N 0.647 121.089 120.500 -0.097 0.000 2.528 33 R HA 0.435 4.777 4.340 0.004 0.000 0.271 33 R C -0.500 175.518 176.300 -0.470 0.000 1.056 33 R CA -0.513 55.422 56.100 -0.276 0.000 1.117 33 R CB 1.280 31.378 30.300 -0.337 0.000 1.085 33 R HN 0.542 nan 8.270 nan 0.000 0.530 34 S N 0.746 116.126 115.700 -0.533 0.000 2.578 34 S HA 0.521 4.993 4.470 0.004 0.000 0.283 34 S C -1.169 173.023 174.600 -0.679 0.000 1.195 34 S CA -0.500 57.434 58.200 -0.444 0.000 1.050 34 S CB 0.631 63.698 63.200 -0.222 0.000 1.012 34 S HN 0.326 nan 8.310 nan 0.000 0.511 35 Y N -0.271 119.935 120.300 -0.157 0.000 2.644 35 Y HA 0.323 4.875 4.550 0.004 0.000 0.338 35 Y C 1.207 176.912 175.900 -0.324 0.000 1.119 35 Y CA -1.225 56.724 58.100 -0.251 0.000 1.060 35 Y CB 1.116 39.262 38.460 -0.524 0.000 1.294 35 Y HN 0.633 nan 8.280 nan 0.000 0.472 36 S N -0.242 115.449 115.700 -0.016 0.000 2.558 36 S HA 0.132 4.605 4.470 0.004 0.000 0.217 36 S C -0.126 174.461 174.600 -0.022 0.000 0.975 36 S CA 0.077 58.313 58.200 0.061 0.000 0.912 36 S CB -0.791 62.590 63.200 0.301 0.000 0.776 36 S HN 0.386 nan 8.310 nan 0.000 0.526 37 F N 0.941 120.895 119.950 0.007 0.000 2.538 37 F HA 0.894 5.423 4.527 0.004 0.000 0.325 37 F C -2.868 172.924 175.800 -0.013 0.000 1.066 37 F CA -3.308 54.643 58.000 -0.082 0.000 0.946 37 F CB -0.108 38.754 39.000 -0.230 0.000 1.199 37 F HN -0.225 nan 8.300 nan 0.000 0.473 38 P HA 0.376 nan 4.420 nan 0.000 0.277 38 P C -0.925 176.482 177.300 0.178 0.000 1.240 38 P CA -0.247 62.908 63.100 0.091 0.000 0.798 38 P CB 1.559 33.287 31.700 0.048 0.000 0.979 39 T N -0.458 114.147 114.554 0.084 0.000 2.896 39 T HA 0.756 5.108 4.350 0.004 0.000 0.297 39 T C -0.372 174.311 174.700 -0.028 0.000 1.108 39 T CA -0.942 61.187 62.100 0.048 0.000 1.004 39 T CB 1.971 70.891 68.868 0.088 0.000 1.159 39 T HN 0.211 nan 8.240 nan 0.000 0.499 40 R N 0.654 121.092 120.500 -0.104 0.000 2.837 40 R HA 0.774 5.117 4.340 0.004 0.000 0.271 40 R C -2.987 173.282 176.300 -0.051 0.000 0.993 40 R CA -2.715 53.322 56.100 -0.105 0.000 0.931 40 R CB 0.814 30.989 30.300 -0.208 0.000 1.206 40 R HN 0.487 nan 8.270 nan 0.000 0.474 41 P HA 0.368 nan 4.420 nan 0.000 0.282 41 P C -0.242 177.127 177.300 0.114 0.000 1.249 41 P CA -0.399 62.741 63.100 0.067 0.000 0.806 41 P CB 0.618 32.359 31.700 0.069 0.000 0.984 42 I N 3.677 124.329 120.570 0.137 0.000 2.474 42 I HA 0.190 4.362 4.170 0.004 0.000 0.287 42 I C -1.863 174.312 176.117 0.096 0.000 1.048 42 I CA -2.085 59.300 61.300 0.141 0.000 1.383 42 I CB 0.219 38.272 38.000 0.088 0.000 1.412 42 I HN 0.178 nan 8.210 nan 0.000 0.531 43 P HA 0.158 nan 4.420 nan 0.000 0.267 43 P C -1.075 176.260 177.300 0.057 0.000 1.205 43 P CA -0.156 62.986 63.100 0.070 0.000 0.765 43 P CB 0.382 32.123 31.700 0.069 0.000 0.828 44 R N 3.030 123.561 120.500 0.052 0.000 2.265 44 R HA 0.663 5.005 4.340 0.004 0.000 0.319 44 R C -0.148 176.168 176.300 0.026 0.000 1.006 44 R CA -0.524 55.599 56.100 0.040 0.000 0.880 44 R CB 0.742 31.070 30.300 0.047 0.000 1.077 44 R HN 0.463 nan 8.270 nan 0.000 0.454 45 L N 0.133 121.364 121.223 0.013 0.000 2.502 45 L HA 0.414 4.757 4.340 0.004 0.000 0.253 45 L C -0.288 176.570 176.870 -0.021 0.000 1.070 45 L CA -1.085 53.757 54.840 0.003 0.000 0.871 45 L CB 2.283 44.350 42.059 0.014 0.000 1.487 45 L HN 0.494 nan 8.230 nan 0.000 0.408 46 S N 0.290 115.973 115.700 -0.027 0.000 2.523 46 S HA 0.026 4.499 4.470 0.004 0.000 0.275 46 S C 0.825 175.398 174.600 -0.045 0.000 1.281 46 S CA -0.261 57.908 58.200 -0.051 0.000 1.050 46 S CB 1.078 64.251 63.200 -0.045 0.000 0.937 46 S HN 0.707 nan 8.310 nan 0.000 0.492 47 Q N 3.517 123.266 119.800 -0.084 0.000 2.294 47 Q HA -0.217 4.125 4.340 0.004 0.000 0.215 47 Q C 1.489 177.496 176.000 0.012 0.000 1.000 47 Q CA 2.690 58.467 55.803 -0.043 0.000 0.916 47 Q CB -0.645 27.989 28.738 -0.174 0.000 0.932 47 Q HN 0.862 nan 8.270 nan 0.000 0.420 48 S N -0.882 114.808 115.700 -0.017 0.000 2.535 48 S HA 0.049 4.522 4.470 0.004 0.000 0.214 48 S C 0.431 175.024 174.600 -0.010 0.000 0.980 48 S CA -0.116 58.077 58.200 -0.010 0.000 0.907 48 S CB 0.220 63.406 63.200 -0.023 0.000 0.790 48 S HN 0.242 nan 8.310 nan 0.000 0.510 49 D N 3.380 123.774 120.400 -0.009 0.000 2.401 49 D HA 0.212 4.855 4.640 0.004 0.000 0.254 49 D C -1.725 174.574 176.300 -0.002 0.000 1.192 49 D CA -1.847 52.150 54.000 -0.005 0.000 0.885 49 D CB 1.550 42.348 40.800 -0.003 0.000 1.147 49 D HN 0.031 nan 8.370 nan 0.000 0.478 50 P HA -0.072 nan 4.420 nan 0.000 0.218 50 P C 1.162 178.462 177.300 -0.001 0.000 1.148 50 P CA 0.928 64.024 63.100 -0.007 0.000 0.822 50 P CB 0.277 31.972 31.700 -0.007 0.000 0.784 51 R N -0.451 120.053 120.500 0.007 0.000 2.159 51 R HA -0.074 4.268 4.340 0.004 0.000 0.237 51 R C 2.215 178.527 176.300 0.020 0.000 1.131 51 R CA 1.359 57.469 56.100 0.016 0.000 0.982 51 R CB -0.881 29.431 30.300 0.021 0.000 0.868 51 R HN 0.172 nan 8.270 nan 0.000 0.453 52 A N 1.378 124.209 122.820 0.017 0.000 1.858 52 A HA -0.161 4.162 4.320 0.004 0.000 0.216 52 A C 1.843 179.434 177.584 0.012 0.000 1.190 52 A CA 1.248 53.301 52.037 0.026 0.000 0.617 52 A CB -0.218 18.799 19.000 0.029 0.000 0.827 52 A HN 0.158 nan 8.150 nan 0.000 0.443 53 E N -0.345 119.850 120.200 -0.008 0.000 2.204 53 E HA -0.180 4.172 4.350 0.004 0.000 0.194 53 E C 1.825 178.404 176.600 -0.036 0.000 0.989 53 E CA 1.075 57.450 56.400 -0.043 0.000 0.824 53 E CB -0.246 29.419 29.700 -0.058 0.000 0.756 53 E HN 0.847 nan 8.360 nan 0.000 0.477 54 E N 0.634 120.829 120.200 -0.009 0.000 2.158 54 E HA -0.082 4.271 4.350 0.004 0.000 0.191 54 E C 2.173 178.790 176.600 0.028 0.000 0.982 54 E CA 0.199 56.603 56.400 0.007 0.000 0.823 54 E CB 0.147 29.856 29.700 0.015 0.000 0.766 54 E HN 0.182 nan 8.360 nan 0.000 0.468 55 L N 0.582 121.827 121.223 0.036 0.000 2.023 55 L HA -0.147 4.195 4.340 0.004 0.000 0.205 55 L C 2.532 179.452 176.870 0.085 0.000 1.073 55 L CA 0.876 55.753 54.840 0.061 0.000 0.745 55 L CB -0.352 41.747 42.059 0.066 0.000 0.900 55 L HN 0.190 nan 8.230 nan 0.000 0.435 56 I N 0.049 120.639 120.570 0.033 0.000 2.194 56 I HA -0.309 3.863 4.170 0.004 0.000 0.246 56 I C 2.595 178.728 176.117 0.027 0.000 1.093 56 I CA 1.436 62.697 61.300 -0.064 0.000 1.355 56 I CB -0.322 37.493 38.000 -0.309 0.000 1.046 56 I HN 0.326 nan 8.210 nan 0.000 0.413 57 E N 1.574 121.774 120.200 0.001 0.000 2.110 57 E HA -0.198 4.154 4.350 0.004 0.000 0.193 57 E C 1.566 178.215 176.600 0.082 0.000 0.988 57 E CA 1.413 57.821 56.400 0.013 0.000 0.804 57 E CB -0.164 29.527 29.700 -0.015 0.000 0.745 57 E HN 0.363 nan 8.360 nan 0.000 0.458 58 N N 1.214 119.972 118.700 0.097 0.000 2.314 58 N HA -0.021 4.721 4.740 0.004 0.000 0.200 58 N C -0.748 174.864 175.510 0.170 0.000 1.135 58 N CA 0.531 53.656 53.050 0.125 0.000 0.835 58 N CB 0.257 38.809 38.487 0.108 0.000 0.989 58 N HN 0.263 nan 8.380 nan 0.000 0.478 59 E N 0.577 120.905 120.200 0.213 0.000 2.252 59 E HA -0.199 4.153 4.350 0.004 0.000 0.218 59 E C -0.828 175.785 176.600 0.021 0.000 1.253 59 E CA 0.760 57.291 56.400 0.219 0.000 0.705 59 E CB -1.520 28.325 29.700 0.242 0.000 1.172 59 E HN 0.546 nan 8.360 nan 0.000 0.369 60 E N 0.404 120.589 120.200 -0.024 0.000 2.256 60 E HA 0.394 4.747 4.350 0.004 0.000 0.267 60 E C -2.433 173.965 176.600 -0.337 0.000 0.892 60 E CA -2.295 53.920 56.400 -0.309 0.000 0.775 60 E CB 2.138 31.799 29.700 -0.064 0.000 1.207 60 E HN -0.065 nan 8.360 nan 0.000 0.420 61 P HA 0.088 nan 4.420 nan 0.000 0.271 61 P C -0.763 176.484 177.300 -0.088 0.000 1.218 61 P CA -0.169 62.663 63.100 -0.447 0.000 0.780 61 P CB 1.059 32.399 31.700 -0.600 0.000 0.901 62 V N 2.860 122.808 119.914 0.055 0.000 3.048 62 V HA 0.312 4.434 4.120 0.004 0.000 0.303 62 V C -1.196 174.951 176.094 0.088 0.000 1.214 62 V CA -0.903 61.443 62.300 0.077 0.000 0.984 62 V CB 2.675 34.562 31.823 0.106 0.000 1.054 62 V HN 0.187 nan 8.190 nan 0.000 0.430 63 V N 6.910 126.858 119.914 0.057 0.000 2.383 63 V HA 0.481 4.603 4.120 0.004 0.000 0.275 63 V C -0.062 176.048 176.094 0.026 0.000 1.036 63 V CA -0.384 61.944 62.300 0.046 0.000 0.889 63 V CB 1.275 33.117 31.823 0.031 0.000 0.985 63 V HN 0.690 nan 8.190 nan 0.000 0.459 64 L N 4.810 126.032 121.223 -0.001 0.000 2.275 64 L HA 0.412 4.755 4.340 0.004 0.000 0.288 64 L C 1.314 178.108 176.870 -0.126 0.000 1.046 64 L CA -0.220 54.572 54.840 -0.080 0.000 0.805 64 L CB 1.677 43.642 42.059 -0.158 0.000 1.193 64 L HN 0.823 nan 8.230 nan 0.000 0.426 65 T N -3.578 110.907 114.554 -0.115 0.000 3.060 65 T HA 0.058 4.410 4.350 0.004 0.000 0.249 65 T C 0.376 174.989 174.700 -0.146 0.000 1.079 65 T CA 0.165 62.206 62.100 -0.099 0.000 1.013 65 T CB -0.088 68.749 68.868 -0.051 0.000 0.975 65 T HN 0.677 nan 8.240 nan 0.000 0.518 66 D N 0.807 121.078 120.400 -0.214 0.000 3.007 66 D HA 0.068 4.710 4.640 0.004 0.000 0.363 66 D C 1.108 177.192 176.300 -0.361 0.000 1.474 66 D CA -0.053 53.806 54.000 -0.234 0.000 0.767 66 D CB -0.440 40.256 40.800 -0.173 0.000 1.227 66 D HN 0.342 nan 8.370 nan 0.000 0.471 67 T N -3.225 111.011 114.554 -0.529 0.000 3.023 67 T HA -0.076 4.276 4.350 0.004 0.000 0.266 67 T C 1.041 175.384 174.700 -0.595 0.000 1.093 67 T CA 0.242 61.841 62.100 -0.836 0.000 1.129 67 T CB -0.387 67.656 68.868 -1.375 0.000 0.899 67 T HN 0.172 nan 8.240 nan 0.000 0.491 68 N N 0.309 118.757 118.700 -0.421 0.000 2.714 68 N HA -0.147 4.595 4.740 0.004 0.000 0.250 68 N C 0.663 175.968 175.510 -0.342 0.000 1.117 68 N CA 0.748 53.617 53.050 -0.303 0.000 0.719 68 N CB -1.324 36.991 38.487 -0.288 0.000 1.081 68 N HN 0.350 nan 8.380 nan 0.000 0.557 69 L N 1.034 121.969 121.223 -0.479 0.000 2.042 69 L HA -0.098 4.245 4.340 0.004 0.000 0.210 69 L C 1.802 178.279 176.870 -0.655 0.000 1.076 69 L CA 2.235 56.745 54.840 -0.551 0.000 0.749 69 L CB -0.207 41.490 42.059 -0.603 0.000 0.893 69 L HN 0.269 nan 8.230 nan 0.000 0.432 70 V N -4.084 115.445 119.914 -0.642 0.000 2.940 70 V HA 0.124 4.246 4.120 0.004 0.000 0.366 70 V C 1.625 177.395 176.094 -0.541 0.000 1.353 70 V CA -0.411 61.318 62.300 -0.952 0.000 1.232 70 V CB -1.432 29.867 31.823 -0.873 0.000 1.278 70 V HN 0.398 nan 8.190 nan 0.000 0.546 71 Y N 3.344 123.403 120.300 -0.402 0.000 2.069 71 Y HA -0.076 4.474 4.550 0.001 0.000 0.278 71 Y C -0.590 175.176 175.900 -0.223 0.000 1.175 71 Y CA 2.598 60.539 58.100 -0.265 0.000 1.134 71 Y CB -1.333 37.017 38.460 -0.184 0.000 0.965 71 Y HN 0.401 nan 8.280 nan 0.000 0.498 72 P HA 0.038 nan 4.420 nan 0.000 0.237 72 P C 0.660 177.699 177.300 -0.435 0.000 1.178 72 P CA 1.568 64.493 63.100 -0.292 0.000 0.766 72 P CB -0.196 31.534 31.700 0.050 0.000 0.876 73 A N -0.921 121.505 122.820 -0.658 0.000 2.251 73 A HA 0.084 4.406 4.320 0.004 0.000 0.209 73 A C 1.831 178.851 177.584 -0.940 0.000 1.187 73 A CA 0.280 51.478 52.037 -1.399 0.000 0.823 73 A CB -1.212 16.798 19.000 -1.650 0.000 0.846 73 A HN 0.119 nan 8.150 nan 0.000 0.486 74 L N 0.118 120.966 121.223 -0.625 0.000 2.141 74 L HA -0.196 4.147 4.340 0.004 0.000 0.209 74 L C 2.447 179.135 176.870 -0.303 0.000 1.094 74 L CA 1.739 56.331 54.840 -0.413 0.000 0.763 74 L CB -0.365 41.459 42.059 -0.393 0.000 0.908 74 L HN 0.535 nan 8.230 nan 0.000 0.437 75 K N -1.180 119.009 120.400 -0.351 0.000 2.515 75 K HA -0.147 4.176 4.320 0.004 0.000 0.196 75 K C -0.183 176.336 176.600 -0.134 0.000 1.038 75 K CA 0.194 56.325 56.287 -0.260 0.000 0.967 75 K CB -0.308 31.979 32.500 -0.355 0.000 0.780 75 K HN 0.058 nan 8.250 nan 0.000 0.483 76 W N 3.982 125.123 121.300 -0.265 0.000 2.308 76 W HA 0.076 4.738 4.660 0.004 0.000 0.324 76 W C 0.121 176.631 176.519 -0.015 0.000 1.387 76 W CA -0.769 56.503 57.345 -0.122 0.000 1.250 76 W CB -0.000 29.463 29.460 0.006 0.000 1.257 76 W HN 0.356 nan 8.180 nan 0.000 0.554 77 D N -0.029 120.532 120.400 0.269 0.000 2.744 77 D HA 0.298 4.940 4.640 0.004 0.000 0.304 77 D C 0.867 177.300 176.300 0.222 0.000 1.179 77 D CA -0.757 53.372 54.000 0.216 0.000 1.024 77 D CB 0.474 41.365 40.800 0.152 0.000 1.453 77 D HN 0.142 nan 8.370 nan 0.000 0.529 78 L N -0.522 120.825 121.223 0.206 0.000 2.012 78 L HA -0.139 4.203 4.340 0.004 0.000 0.210 78 L C 2.487 179.476 176.870 0.198 0.000 1.073 78 L CA 1.996 56.986 54.840 0.250 0.000 0.748 78 L CB -0.554 41.616 42.059 0.185 0.000 0.891 78 L HN 0.651 nan 8.230 nan 0.000 0.431 79 E N 0.183 120.472 120.200 0.148 0.000 2.012 79 E HA -0.333 4.020 4.350 0.004 0.000 0.197 79 E C 2.302 178.948 176.600 0.077 0.000 1.007 79 E CA 1.827 58.292 56.400 0.108 0.000 0.816 79 E CB -0.464 29.296 29.700 0.099 0.000 0.762 79 E HN 0.424 nan 8.360 nan 0.000 0.451 80 Y N 0.840 121.142 120.300 0.003 0.000 2.228 80 Y HA -0.231 4.322 4.550 0.004 0.000 0.285 80 Y C 1.915 177.724 175.900 -0.152 0.000 1.178 80 Y CA 1.786 59.866 58.100 -0.032 0.000 1.202 80 Y CB -0.009 38.470 38.460 0.031 0.000 0.974 80 Y HN 0.100 nan 8.280 nan 0.000 0.527 81 L N -0.550 120.596 121.223 -0.129 0.000 2.127 81 L HA -0.146 4.196 4.340 0.004 0.000 0.203 81 L C 2.634 179.095 176.870 -0.681 0.000 1.080 81 L CA 1.289 55.824 54.840 -0.509 0.000 0.768 81 L CB -0.586 41.130 42.059 -0.573 0.000 0.924 81 L HN 0.200 nan 8.230 nan 0.000 0.444 82 Q N 0.283 119.859 119.800 -0.373 0.000 2.030 82 Q HA -0.297 4.046 4.340 0.004 0.000 0.204 82 Q C 2.082 177.987 176.000 -0.158 0.000 0.986 82 Q CA 2.022 57.745 55.803 -0.132 0.000 0.843 82 Q CB 0.046 28.875 28.738 0.152 0.000 0.904 82 Q HN 0.257 nan 8.270 nan 0.000 0.420 83 E N 0.106 120.203 120.200 -0.171 0.000 2.209 83 E HA -0.167 4.185 4.350 0.004 0.000 0.196 83 E C 0.580 177.025 176.600 -0.258 0.000 0.993 83 E CA 1.632 57.923 56.400 -0.182 0.000 0.819 83 E CB 0.125 29.720 29.700 -0.174 0.000 0.745 83 E HN 0.397 nan 8.360 nan 0.000 0.477 84 N N -1.290 117.180 118.700 -0.383 0.000 2.168 84 N HA 0.145 4.888 4.740 0.004 0.000 0.216 84 N C 0.992 176.320 175.510 -0.303 0.000 1.259 84 N CA 0.047 52.871 53.050 -0.376 0.000 0.902 84 N CB 0.234 38.366 38.487 -0.590 0.000 1.079 84 N HN 0.141 nan 8.380 nan 0.000 0.507 85 I N 0.496 120.854 120.570 -0.354 0.000 3.059 85 I HA 0.177 4.350 4.170 0.004 0.000 0.270 85 I C 0.280 176.357 176.117 -0.067 0.000 1.238 85 I CA 0.461 61.588 61.300 -0.288 0.000 1.478 85 I CB -0.115 37.569 38.000 -0.526 0.000 1.097 85 I HN 0.167 nan 8.210 nan 0.000 0.455 86 G N 1.774 110.548 108.800 -0.044 0.000 2.767 86 G HA2 -0.270 3.692 3.960 0.004 0.000 0.686 86 G HA3 -0.270 3.692 3.960 0.004 0.000 0.686 86 G C -0.108 174.869 174.900 0.129 0.000 1.213 86 G CA -0.061 45.054 45.100 0.024 0.000 0.803 86 G HN 0.537 nan 8.290 nan 0.000 0.603 87 N N 0.795 119.558 118.700 0.104 0.000 2.683 87 N HA 0.344 5.086 4.740 0.004 0.000 0.256 87 N C 1.067 176.616 175.510 0.064 0.000 1.270 87 N CA 0.675 53.815 53.050 0.149 0.000 0.954 87 N CB -0.018 38.540 38.487 0.119 0.000 1.289 87 N HN 1.107 nan 8.380 nan 0.000 0.508 88 G N -0.441 108.343 108.800 -0.026 0.000 2.588 88 G HA2 0.202 4.164 3.960 0.004 0.000 0.278 88 G HA3 0.202 4.164 3.960 0.004 0.000 0.278 88 G C -0.615 174.071 174.900 -0.357 0.000 1.307 88 G CA -0.421 44.539 45.100 -0.234 0.000 1.016 88 G HN 0.255 nan 8.290 nan 0.000 0.503 89 D N -0.967 119.163 120.400 -0.450 0.000 2.181 89 D HA 0.593 5.235 4.640 0.004 0.000 0.248 89 D C -0.790 175.157 176.300 -0.588 0.000 1.020 89 D CA 0.142 53.947 54.000 -0.325 0.000 0.891 89 D CB 1.503 42.209 40.800 -0.157 0.000 1.187 89 D HN 0.096 nan 8.370 nan 0.000 0.443 90 F N -0.108 119.821 119.950 -0.035 0.000 2.556 90 F HA 0.301 4.831 4.527 0.004 0.000 0.314 90 F C 0.443 176.182 175.800 -0.101 0.000 1.106 90 F CA -0.973 56.991 58.000 -0.059 0.000 0.911 90 F CB 1.656 40.626 39.000 -0.051 0.000 1.190 90 F HN -0.020 nan 8.300 nan 0.000 0.448 91 S N 2.167 117.908 115.700 0.068 0.000 2.430 91 S HA 0.399 4.871 4.470 0.004 0.000 0.282 91 S C -0.307 174.278 174.600 -0.025 0.000 1.186 91 S CA -0.511 57.671 58.200 -0.031 0.000 1.060 91 S CB 0.429 63.622 63.200 -0.011 0.000 0.966 91 S HN 0.337 nan 8.310 nan 0.000 0.501 92 V N 5.108 124.969 119.914 -0.089 0.000 2.384 92 V HA 0.362 4.484 4.120 0.004 0.000 0.287 92 V C -0.834 175.263 176.094 0.005 0.000 1.020 92 V CA -0.703 61.585 62.300 -0.020 0.000 0.850 92 V CB 0.675 32.493 31.823 -0.008 0.000 0.987 92 V HN 0.775 nan 8.190 nan 0.000 0.436 93 Y N 2.443 122.832 120.300 0.149 0.000 2.352 93 Y HA 0.570 5.122 4.550 0.004 0.000 0.326 93 Y C 0.699 176.806 175.900 0.345 0.000 1.166 93 Y CA -0.011 58.230 58.100 0.235 0.000 1.182 93 Y CB 1.987 40.636 38.460 0.314 0.000 1.216 93 Y HN 0.577 nan 8.280 nan 0.000 0.474 94 S N 1.911 117.843 115.700 0.387 0.000 2.521 94 S HA 0.893 5.365 4.470 0.004 0.000 0.295 94 S C -1.094 173.512 174.600 0.010 0.000 1.098 94 S CA -0.456 57.882 58.200 0.230 0.000 0.999 94 S CB 0.838 64.103 63.200 0.108 0.000 1.034 94 S HN 0.825 nan 8.310 nan 0.000 0.483 95 A N 2.360 124.989 122.820 -0.320 0.000 2.413 95 A HA 0.715 5.038 4.320 0.004 0.000 0.307 95 A C 0.849 178.249 177.584 -0.307 0.000 1.087 95 A CA -0.188 51.559 52.037 -0.482 0.000 0.750 95 A CB 1.363 19.722 19.000 -1.068 0.000 1.296 95 A HN 1.235 nan 8.150 nan 0.000 0.423 96 S N 0.179 115.745 115.700 -0.224 0.000 2.421 96 S HA 0.029 4.501 4.470 0.004 0.000 0.224 96 S C 1.190 175.699 174.600 -0.152 0.000 1.035 96 S CA 1.250 59.362 58.200 -0.146 0.000 0.953 96 S CB -0.835 62.302 63.200 -0.105 0.000 0.810 96 S HN 1.272 nan 8.310 nan 0.000 0.497 97 T N 0.906 115.335 114.554 -0.209 0.000 2.865 97 T HA 0.249 4.601 4.350 0.004 0.000 0.302 97 T C 1.347 175.895 174.700 -0.253 0.000 1.078 97 T CA 0.017 61.972 62.100 -0.241 0.000 0.942 97 T CB -0.171 68.478 68.868 -0.365 0.000 1.387 97 T HN 0.522 nan 8.240 nan 0.000 0.557 98 H N -0.725 118.314 119.070 -0.051 0.000 2.529 98 H HA 0.249 4.807 4.556 0.004 0.000 0.277 98 H C 0.240 175.569 175.328 0.003 0.000 0.999 98 H CA 0.148 56.194 56.048 -0.003 0.000 1.256 98 H CB -0.040 29.769 29.762 0.079 0.000 1.402 98 H HN 0.364 nan 8.280 nan 0.000 0.566 99 K N 1.176 121.442 120.400 -0.222 0.000 2.276 99 K HA 0.165 4.487 4.320 0.004 0.000 0.285 99 K C -1.196 175.291 176.600 -0.188 0.000 1.062 99 K CA -0.576 55.685 56.287 -0.044 0.000 0.918 99 K CB 0.680 33.135 32.500 -0.074 0.000 1.055 99 K HN -0.016 nan 8.250 nan 0.000 0.477 100 F N 3.016 122.926 119.950 -0.067 0.000 2.404 100 F HA 0.169 4.698 4.527 0.004 0.000 0.359 100 F C 0.772 176.350 175.800 -0.370 0.000 1.134 100 F CA -0.432 57.411 58.000 -0.260 0.000 1.160 100 F CB 0.393 39.196 39.000 -0.328 0.000 1.186 100 F HN 0.257 nan 8.300 nan 0.000 0.526 101 L N 5.292 126.404 121.223 -0.184 0.000 2.260 101 L HA 0.550 4.892 4.340 0.004 0.000 0.289 101 L C -1.128 175.687 176.870 -0.092 0.000 1.057 101 L CA -0.865 53.935 54.840 -0.066 0.000 0.811 101 L CB -0.598 41.489 42.059 0.046 0.000 1.184 101 L HN 0.562 nan 8.230 nan 0.000 0.429 102 Y N 2.887 123.221 120.300 0.057 0.000 2.453 102 Y HA 0.807 5.359 4.550 0.004 0.000 0.326 102 Y C 0.046 175.965 175.900 0.031 0.000 1.186 102 Y CA -0.734 57.338 58.100 -0.047 0.000 1.200 102 Y CB 1.856 40.181 38.460 -0.225 0.000 1.247 102 Y HN 0.774 nan 8.280 nan 0.000 0.482 103 Y N -1.352 119.059 120.300 0.185 0.000 2.519 103 Y HA 0.445 4.998 4.550 0.004 0.000 0.336 103 Y C -1.596 174.319 175.900 0.024 0.000 1.089 103 Y CA -1.908 56.224 58.100 0.054 0.000 1.025 103 Y CB 1.051 39.627 38.460 0.194 0.000 1.318 103 Y HN 0.474 nan 8.280 nan 0.000 0.452 104 D N 2.940 123.396 120.400 0.092 0.000 2.336 104 D HA 0.148 4.791 4.640 0.004 0.000 0.249 104 D C 0.513 176.908 176.300 0.160 0.000 1.213 104 D CA 0.085 54.108 54.000 0.039 0.000 0.870 104 D CB 1.116 41.889 40.800 -0.046 0.000 1.076 104 D HN 0.814 nan 8.370 nan 0.000 0.483 105 E N 3.090 123.398 120.200 0.181 0.000 2.072 105 E HA -0.166 4.186 4.350 0.004 0.000 0.191 105 E C 1.459 178.134 176.600 0.124 0.000 0.985 105 E CA 0.675 57.217 56.400 0.235 0.000 0.801 105 E CB 0.160 29.975 29.700 0.193 0.000 0.750 105 E HN 0.515 nan 8.360 nan 0.000 0.452 106 K N 1.092 121.533 120.400 0.069 0.000 2.173 106 K HA -0.170 4.152 4.320 0.004 0.000 0.207 106 K C 1.737 178.369 176.600 0.054 0.000 1.046 106 K CA 1.123 57.438 56.287 0.047 0.000 0.929 106 K CB -0.118 32.395 32.500 0.022 0.000 0.720 106 K HN 0.031 nan 8.250 nan 0.000 0.453 107 K N 0.098 120.527 120.400 0.048 0.000 2.458 107 K HA 0.153 4.475 4.320 0.004 0.000 0.194 107 K C 1.695 178.330 176.600 0.058 0.000 1.024 107 K CA -0.012 56.305 56.287 0.050 0.000 1.108 107 K CB 0.233 32.732 32.500 -0.002 0.000 0.846 107 K HN 0.121 nan 8.250 nan 0.000 0.518 108 M N -0.199 119.442 119.600 0.068 0.000 2.288 108 M HA -0.048 4.435 4.480 0.004 0.000 0.266 108 M C 2.303 178.664 176.300 0.102 0.000 1.072 108 M CA 0.940 56.295 55.300 0.091 0.000 1.132 108 M CB -0.324 32.346 32.600 0.115 0.000 1.386 108 M HN 0.187 nan 8.290 nan 0.000 0.432 109 A N 2.112 124.977 122.820 0.076 0.000 1.882 109 A HA -0.294 4.028 4.320 0.004 0.000 0.220 109 A C 1.799 179.411 177.584 0.046 0.000 1.253 109 A CA 2.541 54.609 52.037 0.051 0.000 0.664 109 A CB -1.282 17.741 19.000 0.038 0.000 0.838 109 A HN 0.531 nan 8.150 nan 0.000 0.460 110 N N -0.837 117.908 118.700 0.076 0.000 2.133 110 N HA -0.163 4.579 4.740 0.004 0.000 0.193 110 N C -0.263 175.166 175.510 -0.134 0.000 1.012 110 N CA 1.352 54.416 53.050 0.024 0.000 0.871 110 N CB -0.435 38.206 38.487 0.257 0.000 1.011 110 N HN 0.485 nan 8.380 nan 0.000 0.435 111 F N 0.005 119.928 119.950 -0.046 0.000 2.824 111 F HA 0.296 4.825 4.527 0.004 0.000 0.375 111 F C 0.895 176.702 175.800 0.011 0.000 1.190 111 F CA -0.655 57.323 58.000 -0.036 0.000 1.180 111 F CB 1.127 40.038 39.000 -0.147 0.000 1.477 111 F HN -0.224 nan 8.300 nan 0.000 0.542 112 Q N -0.028 119.841 119.800 0.114 0.000 2.378 112 Q HA -0.046 4.297 4.340 0.004 0.000 0.205 112 Q C 1.218 177.269 176.000 0.084 0.000 0.954 112 Q CA 0.687 56.538 55.803 0.080 0.000 0.901 112 Q CB -0.014 28.741 28.738 0.028 0.000 0.981 112 Q HN 0.400 nan 8.270 nan 0.000 0.483 113 N N -0.063 118.711 118.700 0.124 0.000 2.521 113 N HA -0.013 4.729 4.740 0.004 0.000 0.188 113 N C -0.857 174.745 175.510 0.154 0.000 1.146 113 N CA 0.201 53.321 53.050 0.117 0.000 0.893 113 N CB 0.111 38.677 38.487 0.132 0.000 0.975 113 N HN 0.120 nan 8.380 nan 0.000 0.451 114 F N 1.920 121.875 119.950 0.009 0.000 2.424 114 F HA 0.282 4.811 4.527 0.004 0.000 0.356 114 F C -0.154 175.571 175.800 -0.126 0.000 1.110 114 F CA -0.795 57.161 58.000 -0.073 0.000 1.161 114 F CB 0.468 39.362 39.000 -0.176 0.000 1.115 114 F HN -0.290 nan 8.300 nan 0.000 0.507 115 K N 7.465 127.427 120.400 -0.730 0.000 2.221 115 K HA 0.420 4.742 4.320 0.004 0.000 0.258 115 K C -2.638 173.346 176.600 -1.026 0.000 0.944 115 K CA -2.583 53.320 56.287 -0.640 0.000 0.823 115 K CB 0.892 33.186 32.500 -0.343 0.000 1.113 115 K HN 0.346 nan 8.250 nan 0.000 0.431 116 P HA -0.019 nan 4.420 nan 0.000 0.263 116 P C 0.482 177.523 177.300 -0.432 0.000 1.168 116 P CA 0.222 62.869 63.100 -0.755 0.000 0.759 116 P CB 0.636 32.141 31.700 -0.325 0.000 0.782 117 R N 1.211 121.561 120.500 -0.251 0.000 2.076 117 R HA 0.123 4.466 4.340 0.004 0.000 0.203 117 R C 1.125 177.438 176.300 0.022 0.000 1.229 117 R CA 0.704 56.751 56.100 -0.088 0.000 1.094 117 R CB -1.101 29.168 30.300 -0.052 0.000 0.991 117 R HN 0.604 nan 8.270 nan 0.000 0.471 118 S N 1.880 117.663 115.700 0.139 0.000 2.693 118 S HA 0.454 4.926 4.470 0.004 0.000 0.276 118 S C -0.215 174.529 174.600 0.240 0.000 1.192 118 S CA -0.605 57.667 58.200 0.119 0.000 0.994 118 S CB 1.241 64.463 63.200 0.036 0.000 1.012 118 S HN 0.413 nan 8.310 nan 0.000 0.550 119 N N -0.229 118.574 118.700 0.172 0.000 2.859 119 N HA 0.333 5.075 4.740 0.004 0.000 0.250 119 N C -1.600 173.899 175.510 -0.019 0.000 1.341 119 N CA -0.884 52.233 53.050 0.111 0.000 0.881 119 N CB 1.184 39.725 38.487 0.089 0.000 1.516 119 N HN 0.801 nan 8.380 nan 0.000 0.503 120 R N 0.015 120.414 120.500 -0.167 0.000 2.460 120 R HA 0.477 4.819 4.340 0.004 0.000 0.303 120 R C -0.987 175.188 176.300 -0.208 0.000 0.968 120 R CA -0.434 55.421 56.100 -0.409 0.000 0.889 120 R CB 1.071 31.000 30.300 -0.617 0.000 1.123 120 R HN 0.690 nan 8.270 nan 0.000 0.455 121 E N 2.087 122.180 120.200 -0.179 0.000 2.256 121 E HA 0.190 4.543 4.350 0.004 0.000 0.267 121 E C -0.975 175.568 176.600 -0.095 0.000 0.892 121 E CA -0.824 55.519 56.400 -0.095 0.000 0.775 121 E CB 1.692 31.370 29.700 -0.037 0.000 1.207 121 E HN 0.508 nan 8.360 nan 0.000 0.420 122 E N 2.839 122.999 120.200 -0.067 0.000 2.283 122 E HA 0.465 4.818 4.350 0.004 0.000 0.271 122 E C 0.023 176.616 176.600 -0.012 0.000 1.031 122 E CA -0.247 56.125 56.400 -0.046 0.000 0.868 122 E CB 1.490 31.157 29.700 -0.055 0.000 1.094 122 E HN 0.486 nan 8.360 nan 0.000 0.401 123 M N -0.906 118.708 119.600 0.024 0.000 2.755 123 M HA 0.418 4.900 4.480 0.004 0.000 0.276 123 M C -0.936 175.434 176.300 0.117 0.000 1.129 123 M CA -1.189 54.133 55.300 0.036 0.000 0.832 123 M CB 1.474 34.086 32.600 0.020 0.000 1.700 123 M HN -0.110 nan 8.290 nan 0.000 0.518 124 K N 0.805 121.241 120.400 0.060 0.000 2.336 124 K HA 0.164 4.487 4.320 0.004 0.000 0.262 124 K C 0.373 177.052 176.600 0.130 0.000 0.992 124 K CA 0.052 56.422 56.287 0.139 0.000 0.927 124 K CB 0.518 33.015 32.500 -0.004 0.000 0.956 124 K HN 0.753 nan 8.250 nan 0.000 0.495 125 F N 2.107 122.143 119.950 0.143 0.000 2.102 125 F HA -0.255 4.275 4.527 0.004 0.000 0.298 125 F C 2.464 178.283 175.800 0.030 0.000 1.105 125 F CA 2.188 60.179 58.000 -0.015 0.000 1.239 125 F CB -0.211 38.667 39.000 -0.203 0.000 0.991 125 F HN 0.818 nan 8.300 nan 0.000 0.474 126 H N -1.537 117.702 119.070 0.282 0.000 2.421 126 H HA -0.061 4.497 4.556 0.004 0.000 0.298 126 H C 1.837 177.189 175.328 0.040 0.000 1.087 126 H CA 1.623 57.761 56.048 0.151 0.000 1.330 126 H CB -0.954 28.887 29.762 0.132 0.000 1.388 126 H HN 0.398 nan 8.280 nan 0.000 0.526 127 E N 0.145 120.015 120.200 -0.551 0.000 2.031 127 E HA -0.151 4.202 4.350 0.004 0.000 0.193 127 E C 1.772 178.300 176.600 -0.120 0.000 0.994 127 E CA 1.148 57.389 56.400 -0.265 0.000 0.800 127 E CB -0.273 29.275 29.700 -0.253 0.000 0.752 127 E HN 0.494 nan 8.360 nan 0.000 0.447 128 F N 1.687 121.477 119.950 -0.267 0.000 2.091 128 F HA -0.276 4.253 4.527 0.003 0.000 0.299 128 F C 2.032 177.669 175.800 -0.270 0.000 1.103 128 F CA 1.342 59.174 58.000 -0.280 0.000 1.228 128 F CB -0.557 38.190 39.000 -0.421 0.000 0.984 128 F HN -0.197 nan 8.300 nan 0.000 0.477 129 V N 0.658 120.206 119.914 -0.609 0.000 2.261 129 V HA -0.315 3.807 4.120 0.004 0.000 0.246 129 V C 2.359 178.247 176.094 -0.344 0.000 1.047 129 V CA 2.355 64.304 62.300 -0.585 0.000 1.015 129 V CB -0.924 30.763 31.823 -0.227 0.000 0.642 129 V HN 0.357 nan 8.190 nan 0.000 0.446 130 E N 0.066 120.161 120.200 -0.175 0.000 2.049 130 E HA -0.311 4.041 4.350 0.004 0.000 0.198 130 E C 2.277 178.803 176.600 -0.125 0.000 1.007 130 E CA 1.936 58.280 56.400 -0.094 0.000 0.809 130 E CB -0.245 29.447 29.700 -0.014 0.000 0.749 130 E HN 0.541 nan 8.360 nan 0.000 0.450 131 K N 0.602 120.915 120.400 -0.144 0.000 2.211 131 K HA -0.125 4.198 4.320 0.004 0.000 0.203 131 K C 2.032 178.542 176.600 -0.150 0.000 1.050 131 K CA 0.544 56.765 56.287 -0.110 0.000 0.945 131 K CB -0.017 32.447 32.500 -0.060 0.000 0.732 131 K HN 0.105 nan 8.250 nan 0.000 0.451 132 L N 0.859 121.906 121.223 -0.293 0.000 1.961 132 L HA -0.222 4.121 4.340 0.004 0.000 0.209 132 L C 2.380 179.145 176.870 -0.174 0.000 1.075 132 L CA 1.494 56.153 54.840 -0.302 0.000 0.749 132 L CB -0.270 41.440 42.059 -0.582 0.000 0.890 132 L HN 0.277 nan 8.230 nan 0.000 0.433 133 Q N -0.521 119.178 119.800 -0.169 0.000 2.181 133 Q HA -0.292 4.050 4.340 0.004 0.000 0.205 133 Q C 1.679 177.640 176.000 -0.064 0.000 0.980 133 Q CA 1.913 57.658 55.803 -0.097 0.000 0.862 133 Q CB -0.275 28.415 28.738 -0.080 0.000 0.905 133 Q HN 0.613 nan 8.270 nan 0.000 0.429 134 D N 0.843 121.203 120.400 -0.066 0.000 2.137 134 D HA -0.223 4.419 4.640 0.004 0.000 0.189 134 D C 1.630 177.910 176.300 -0.033 0.000 0.998 134 D CA 1.719 55.694 54.000 -0.042 0.000 0.839 134 D CB -0.201 40.574 40.800 -0.042 0.000 0.962 134 D HN 0.197 nan 8.370 nan 0.000 0.446 135 I N 0.000 120.548 120.570 -0.038 0.000 2.236 135 I HA -0.359 3.814 4.170 0.004 0.000 0.249 135 I C 2.599 178.707 176.117 -0.016 0.000 1.102 135 I CA 1.383 62.669 61.300 -0.022 0.000 1.365 135 I CB -0.454 37.534 38.000 -0.019 0.000 1.051 135 I HN 0.285 nan 8.210 nan 0.000 0.420 136 Q N 0.588 120.374 119.800 -0.023 0.000 1.917 136 Q HA -0.241 4.101 4.340 0.004 0.000 0.205 136 Q C 1.466 177.463 176.000 -0.005 0.000 0.988 136 Q CA 1.584 57.380 55.803 -0.012 0.000 0.851 136 Q CB -0.304 28.423 28.738 -0.018 0.000 0.916 136 Q HN 0.532 nan 8.270 nan 0.000 0.424 137 Q N 0.677 120.472 119.800 -0.008 0.000 2.292 137 Q HA 0.071 4.413 4.340 0.004 0.000 0.235 137 Q C -0.163 175.835 176.000 -0.003 0.000 0.910 137 Q CA 0.527 56.328 55.803 -0.003 0.000 0.952 137 Q CB -0.027 28.709 28.738 -0.003 0.000 1.089 137 Q HN 0.187 nan 8.270 nan 0.000 0.431 138 R N -0.811 119.687 120.500 -0.003 0.000 2.534 138 R HA 0.289 4.631 4.340 0.004 0.000 0.438 138 R C 0.529 176.830 176.300 0.001 0.000 0.913 138 R CA 0.067 56.166 56.100 -0.001 0.000 1.130 138 R CB 0.690 30.987 30.300 -0.004 0.000 1.611 138 R HN 0.426 nan 8.270 nan 0.000 0.571 139 G N 0.903 109.705 108.800 0.004 0.000 2.205 139 G HA2 -0.332 3.630 3.960 0.004 0.000 0.269 139 G HA3 -0.332 3.630 3.960 0.004 0.000 0.269 139 G C 0.602 175.507 174.900 0.008 0.000 0.977 139 G CA 0.253 45.358 45.100 0.008 0.000 0.652 139 G HN 0.519 nan 8.290 nan 0.000 0.539 140 G N -0.468 108.335 108.800 0.004 0.000 2.287 140 G HA2 0.344 4.307 3.960 0.004 0.000 0.235 140 G HA3 0.344 4.307 3.960 0.004 0.000 0.235 140 G C 0.728 175.632 174.900 0.006 0.000 1.258 140 G CA 0.376 45.477 45.100 0.002 0.000 0.884 140 G HN 0.184 nan 8.290 nan 0.000 0.518 141 E N 0.588 120.789 120.200 0.002 0.000 2.481 141 E HA -0.019 4.333 4.350 0.004 0.000 0.195 141 E C 1.170 177.765 176.600 -0.008 0.000 1.047 141 E CA 0.062 56.464 56.400 0.004 0.000 0.867 141 E CB 0.107 29.806 29.700 -0.000 0.000 0.858 141 E HN 0.750 nan 8.360 nan 0.000 0.513 142 E N 0.860 121.053 120.200 -0.012 0.000 2.398 142 E HA 0.026 4.378 4.350 0.004 0.000 0.263 142 E C -0.185 176.419 176.600 0.006 0.000 1.046 142 E CA 0.126 56.515 56.400 -0.019 0.000 0.908 142 E CB 0.584 30.279 29.700 -0.007 0.000 0.963 142 E HN -0.146 nan 8.360 nan 0.000 0.431 143 R N 2.954 123.457 120.500 0.004 0.000 2.725 143 R HA 0.532 4.874 4.340 0.004 0.000 0.277 143 R C -0.897 175.576 176.300 0.288 0.000 0.987 143 R CA -0.778 55.388 56.100 0.110 0.000 0.901 143 R CB 1.267 31.620 30.300 0.088 0.000 1.207 143 R HN 0.484 nan 8.270 nan 0.000 0.463 144 L N 1.491 122.949 121.223 0.392 0.000 2.354 144 L HA 0.573 4.915 4.340 0.004 0.000 0.264 144 L C -1.291 175.766 176.870 0.312 0.000 1.008 144 L CA -1.031 54.089 54.840 0.467 0.000 0.819 144 L CB 1.816 44.101 42.059 0.378 0.000 1.339 144 L HN 0.410 nan 8.230 nan 0.000 0.420 145 Y N 1.543 121.973 120.300 0.217 0.000 2.386 145 Y HA 0.529 5.081 4.550 0.004 0.000 0.334 145 Y C -0.697 175.203 175.900 0.000 0.000 1.002 145 Y CA -0.545 57.531 58.100 -0.040 0.000 1.068 145 Y CB 2.254 40.473 38.460 -0.402 0.000 1.203 145 Y HN 0.370 nan 8.280 nan 0.000 0.443 146 L N 4.504 125.757 121.223 0.049 0.000 2.325 146 L HA 0.590 4.932 4.340 0.004 0.000 0.279 146 L C -1.114 175.757 176.870 0.003 0.000 1.054 146 L CA -0.214 54.511 54.840 -0.192 0.000 0.804 146 L CB 0.955 42.560 42.059 -0.756 0.000 1.200 146 L HN 0.638 nan 8.230 nan 0.000 0.436 147 Q N 4.395 124.228 119.800 0.055 0.000 2.274 147 Q HA 0.418 4.760 4.340 0.004 0.000 0.268 147 Q C -1.635 174.420 176.000 0.091 0.000 1.015 147 Q CA -0.651 55.187 55.803 0.059 0.000 0.775 147 Q CB 2.495 31.261 28.738 0.047 0.000 1.256 147 Q HN 0.515 nan 8.270 nan 0.000 0.442 148 Q N 1.150 121.002 119.800 0.087 0.000 2.268 148 Q HA 0.327 4.669 4.340 0.004 0.000 0.266 148 Q C -1.363 174.673 176.000 0.059 0.000 1.006 148 Q CA -0.245 55.623 55.803 0.108 0.000 0.824 148 Q CB 2.131 31.007 28.738 0.229 0.000 1.306 148 Q HN 0.508 nan 8.270 nan 0.000 0.424 149 T N 4.109 118.676 114.554 0.021 0.000 2.930 149 T HA 0.308 4.660 4.350 0.004 0.000 0.306 149 T C -0.077 174.592 174.700 -0.052 0.000 1.045 149 T CA -0.022 62.078 62.100 -0.000 0.000 1.134 149 T CB 0.133 68.990 68.868 -0.018 0.000 0.961 149 T HN 0.501 nan 8.240 nan 0.000 0.545 150 L N 5.079 126.242 121.223 -0.101 0.000 2.276 150 L HA 0.470 4.812 4.340 0.004 0.000 0.286 150 L C 0.428 176.955 176.870 -0.571 0.000 1.061 150 L CA -0.522 54.104 54.840 -0.356 0.000 0.807 150 L CB 0.348 42.140 42.059 -0.445 0.000 1.177 150 L HN 0.804 nan 8.230 nan 0.000 0.429 151 N N 0.005 118.402 118.700 -0.506 0.000 3.449 151 N HA 0.144 4.887 4.740 0.004 0.000 0.312 151 N C -0.207 175.156 175.510 -0.246 0.000 1.557 151 N CA -0.804 52.029 53.050 -0.362 0.000 0.864 151 N CB 0.311 38.693 38.487 -0.175 0.000 1.799 151 N HN 0.181 nan 8.380 nan 0.000 0.554 152 D N -0.758 119.565 120.400 -0.130 0.000 2.264 152 D HA -0.067 4.575 4.640 0.004 0.000 0.208 152 D C 1.072 177.325 176.300 -0.078 0.000 0.966 152 D CA 1.801 55.755 54.000 -0.077 0.000 0.864 152 D CB -0.383 40.393 40.800 -0.040 0.000 0.933 152 D HN 0.756 nan 8.370 nan 0.000 0.499 153 T N -1.683 112.815 114.554 -0.094 0.000 3.228 153 T HA -0.007 4.345 4.350 0.004 0.000 0.261 153 T C 0.768 175.410 174.700 -0.097 0.000 1.171 153 T CA 0.186 62.229 62.100 -0.095 0.000 1.056 153 T CB -0.866 67.935 68.868 -0.112 0.000 0.938 153 T HN 0.005 nan 8.240 nan 0.000 0.539 154 V N -2.734 117.128 119.914 -0.087 0.000 3.019 154 V HA 0.940 5.062 4.120 0.004 0.000 0.317 154 V C 0.637 176.701 176.094 -0.050 0.000 1.094 154 V CA -0.991 61.275 62.300 -0.057 0.000 1.000 154 V CB 1.103 32.896 31.823 -0.050 0.000 1.060 154 V HN 0.249 nan 8.190 nan 0.000 0.443 155 G N 0.658 109.430 108.800 -0.047 0.000 2.484 155 G HA2 0.424 4.386 3.960 0.004 0.000 0.235 155 G HA3 0.424 4.386 3.960 0.004 0.000 0.235 155 G C 0.953 175.829 174.900 -0.040 0.000 1.282 155 G CA 0.291 45.359 45.100 -0.053 0.000 0.857 155 G HN 1.616 nan 8.290 nan 0.000 0.571 156 R N 1.546 122.030 120.500 -0.025 0.000 2.112 156 R HA -0.164 4.178 4.340 0.004 0.000 0.242 156 R C 2.338 178.656 176.300 0.030 0.000 1.137 156 R CA 2.375 58.477 56.100 0.003 0.000 0.944 156 R CB -1.223 29.079 30.300 0.003 0.000 0.857 156 R HN 0.698 nan 8.270 nan 0.000 0.435 157 K N -0.320 120.088 120.400 0.013 0.000 2.063 157 K HA -0.036 4.286 4.320 0.004 0.000 0.208 157 K C 2.168 178.856 176.600 0.146 0.000 1.048 157 K CA 1.499 57.826 56.287 0.067 0.000 0.928 157 K CB -0.162 32.343 32.500 0.009 0.000 0.713 157 K HN 0.319 nan 8.250 nan 0.000 0.442 158 I N 0.671 121.286 120.570 0.075 0.000 2.286 158 I HA -0.214 3.958 4.170 0.004 0.000 0.248 158 I C 2.218 178.461 176.117 0.211 0.000 1.115 158 I CA 1.190 62.571 61.300 0.135 0.000 1.392 158 I CB -1.045 36.904 38.000 -0.085 0.000 1.065 158 I HN -0.040 nan 8.210 nan 0.000 0.418 159 V N 0.516 120.507 119.914 0.128 0.000 2.343 159 V HA -0.272 3.851 4.120 0.004 0.000 0.247 159 V C 2.691 178.922 176.094 0.228 0.000 1.051 159 V CA 1.332 63.731 62.300 0.164 0.000 1.036 159 V CB -0.414 31.458 31.823 0.081 0.000 0.654 159 V HN 0.287 nan 8.190 nan 0.000 0.451 160 M N -0.539 119.172 119.600 0.185 0.000 2.080 160 M HA -0.170 4.313 4.480 0.004 0.000 0.260 160 M C 2.022 178.453 176.300 0.218 0.000 1.068 160 M CA 1.745 57.154 55.300 0.180 0.000 1.109 160 M CB -1.470 31.225 32.600 0.158 0.000 1.342 160 M HN 0.349 nan 8.290 nan 0.000 0.405 161 D N -0.093 120.483 120.400 0.293 0.000 2.106 161 D HA -0.189 4.453 4.640 0.004 0.000 0.191 161 D C 1.833 178.235 176.300 0.170 0.000 0.997 161 D CA 1.197 55.403 54.000 0.343 0.000 0.834 161 D CB -0.599 40.587 40.800 0.642 0.000 0.956 161 D HN 0.361 nan 8.370 nan 0.000 0.448 162 F N 1.134 121.024 119.950 -0.101 0.000 2.171 162 F HA -0.105 4.424 4.527 0.004 0.000 0.300 162 F C 2.116 177.777 175.800 -0.232 0.000 1.090 162 F CA 0.974 58.598 58.000 -0.627 0.000 1.293 162 F CB -0.142 38.756 39.000 -0.169 0.000 1.013 162 F HN -0.099 nan 8.300 nan 0.000 0.486 163 L N -0.336 120.940 121.223 0.089 0.000 2.201 163 L HA -0.066 4.277 4.340 0.004 0.000 0.212 163 L C 2.376 179.399 176.870 0.254 0.000 1.105 163 L CA 1.121 56.056 54.840 0.159 0.000 0.775 163 L CB -1.109 41.037 42.059 0.144 0.000 0.913 163 L HN 0.328 nan 8.230 nan 0.000 0.440 164 G N -1.072 107.841 108.800 0.189 0.000 3.088 164 G HA2 -0.014 3.949 3.960 0.004 0.000 0.212 164 G HA3 -0.014 3.949 3.960 0.004 0.000 0.212 164 G C 0.474 175.530 174.900 0.260 0.000 1.173 164 G CA -0.426 44.807 45.100 0.221 0.000 0.779 164 G HN -0.032 nan 8.290 nan 0.000 0.540 165 F N 0.546 120.424 119.950 -0.119 0.000 2.587 165 F HA 0.142 4.671 4.527 0.003 0.000 0.327 165 F C 1.009 176.478 175.800 -0.551 0.000 1.232 165 F CA -1.258 56.467 58.000 -0.459 0.000 1.353 165 F CB 0.249 38.723 39.000 -0.877 0.000 1.156 165 F HN -0.005 nan 8.300 nan 0.000 0.599 166 N N 1.146 119.624 118.700 -0.369 0.000 3.124 166 N HA -0.000 4.742 4.740 0.004 0.000 0.284 166 N C 0.693 176.061 175.510 -0.237 0.000 1.209 166 N CA -0.072 52.840 53.050 -0.231 0.000 1.149 166 N CB -0.414 37.965 38.487 -0.180 0.000 1.434 166 N HN 0.461 nan 8.380 nan 0.000 0.529 167 W N 1.126 122.441 121.300 0.025 0.000 2.358 167 W HA -0.152 4.510 4.660 0.004 0.000 0.303 167 W C 2.172 178.686 176.519 -0.008 0.000 1.208 167 W CA 0.533 57.877 57.345 -0.002 0.000 1.274 167 W CB -0.289 29.160 29.460 -0.018 0.000 1.138 167 W HN 0.434 nan 8.180 nan 0.000 0.515 168 N N -0.453 118.360 118.700 0.188 0.000 2.104 168 N HA -0.277 4.465 4.740 0.004 0.000 0.190 168 N C 1.429 176.950 175.510 0.018 0.000 1.024 168 N CA 1.998 55.101 53.050 0.088 0.000 0.853 168 N CB -0.809 37.720 38.487 0.070 0.000 1.008 168 N HN 0.241 nan 8.380 nan 0.000 0.424 169 W N 0.516 121.734 121.300 -0.135 0.000 2.358 169 W HA 0.024 4.687 4.660 0.005 0.000 0.303 169 W C 2.176 178.551 176.519 -0.241 0.000 1.208 169 W CA 1.133 58.349 57.345 -0.214 0.000 1.274 169 W CB -0.492 28.795 29.460 -0.288 0.000 1.138 169 W HN 0.166 nan 8.180 nan 0.000 0.515 170 I N 0.864 121.347 120.570 -0.146 0.000 2.406 170 I HA -0.278 3.895 4.170 0.004 0.000 0.249 170 I C 1.898 177.910 176.117 -0.175 0.000 1.122 170 I CA 1.319 62.467 61.300 -0.253 0.000 1.431 170 I CB -0.433 37.480 38.000 -0.144 0.000 1.087 170 I HN -0.067 nan 8.210 nan 0.000 0.424 171 N N 1.091 119.779 118.700 -0.020 0.000 2.120 171 N HA -0.196 4.546 4.740 0.004 0.000 0.188 171 N C 1.701 177.099 175.510 -0.187 0.000 1.024 171 N CA 1.215 54.257 53.050 -0.015 0.000 0.852 171 N CB -0.353 38.175 38.487 0.068 0.000 1.003 171 N HN 0.357 nan 8.380 nan 0.000 0.424 172 K N 0.784 121.012 120.400 -0.287 0.000 2.063 172 K HA -0.106 4.216 4.320 0.004 0.000 0.208 172 K C 1.995 178.295 176.600 -0.501 0.000 1.048 172 K CA 1.046 57.119 56.287 -0.356 0.000 0.928 172 K CB 0.003 32.283 32.500 -0.366 0.000 0.713 172 K HN 0.221 nan 8.250 nan 0.000 0.442 173 Q N 0.622 119.980 119.800 -0.736 0.000 2.084 173 Q HA -0.222 4.120 4.340 0.004 0.000 0.202 173 Q C 2.147 177.664 176.000 -0.804 0.000 0.978 173 Q CA 1.354 56.650 55.803 -0.846 0.000 0.844 173 Q CB -0.249 27.856 28.738 -1.055 0.000 0.898 173 Q HN 0.456 nan 8.270 nan 0.000 0.426 174 Q N 0.004 119.451 119.800 -0.590 0.000 2.062 174 Q HA -0.197 4.145 4.340 0.004 0.000 0.209 174 Q C 1.936 177.778 176.000 -0.264 0.000 0.996 174 Q CA 2.018 57.609 55.803 -0.353 0.000 0.859 174 Q CB -0.412 28.307 28.738 -0.031 0.000 0.920 174 Q HN 0.410 nan 8.270 nan 0.000 0.415 175 G N 0.641 109.305 108.800 -0.226 0.000 2.484 175 G HA2 -0.281 3.681 3.960 0.004 0.000 0.215 175 G HA3 -0.281 3.681 3.960 0.004 0.000 0.215 175 G C 1.294 176.049 174.900 -0.241 0.000 1.219 175 G CA 1.040 46.034 45.100 -0.176 0.000 0.791 175 G HN 0.354 nan 8.290 nan 0.000 0.550 176 K N -0.194 120.017 120.400 -0.315 0.000 2.071 176 K HA -0.183 4.140 4.320 0.004 0.000 0.217 176 K C 2.585 178.973 176.600 -0.353 0.000 1.054 176 K CA 1.694 57.788 56.287 -0.322 0.000 0.937 176 K CB -0.106 32.164 32.500 -0.383 0.000 0.719 176 K HN 0.051 nan 8.250 nan 0.000 0.454 177 R N -0.915 119.239 120.500 -0.577 0.000 2.276 177 R HA 0.032 4.374 4.340 0.004 0.000 0.203 177 R C 1.220 177.337 176.300 -0.305 0.000 1.017 177 R CA 0.935 56.657 56.100 -0.630 0.000 1.010 177 R CB -0.332 29.020 30.300 -1.579 0.000 0.900 177 R HN 0.541 nan 8.270 nan 0.000 0.469 178 G N 0.628 109.297 108.800 -0.219 0.000 2.176 178 G HA2 -0.200 3.763 3.960 0.004 0.000 0.252 178 G HA3 -0.200 3.763 3.960 0.004 0.000 0.252 178 G C -0.316 174.691 174.900 0.179 0.000 1.024 178 G CA 0.044 45.138 45.100 -0.009 0.000 0.755 178 G HN 0.116 nan 8.290 nan 0.000 0.507 179 W N 0.035 121.322 121.300 -0.021 0.000 2.049 179 W HA 0.615 5.278 4.660 0.004 0.000 0.356 179 W C 1.251 177.817 176.519 0.078 0.000 1.323 179 W CA -0.336 57.026 57.345 0.028 0.000 1.336 179 W CB -0.207 29.251 29.460 -0.004 0.000 1.176 179 W HN 0.375 nan 8.180 nan 0.000 0.623 180 G N 0.621 109.636 108.800 0.359 0.000 2.489 180 G HA2 0.378 4.340 3.960 0.004 0.000 0.271 180 G HA3 0.378 4.340 3.960 0.004 0.000 0.271 180 G C -0.500 174.625 174.900 0.375 0.000 1.427 180 G CA -0.519 44.744 45.100 0.272 0.000 1.057 180 G HN 0.375 nan 8.290 nan 0.000 0.532 181 Q N -1.158 118.810 119.800 0.281 0.000 2.249 181 Q HA 0.507 4.850 4.340 0.004 0.000 0.226 181 Q C -0.056 176.076 176.000 0.220 0.000 0.983 181 Q CA -1.134 54.850 55.803 0.301 0.000 0.930 181 Q CB 0.352 29.198 28.738 0.179 0.000 1.193 181 Q HN 0.388 nan 8.270 nan 0.000 0.508 182 L N 1.588 122.852 121.223 0.069 0.000 2.628 182 L HA 0.010 4.352 4.340 0.004 0.000 0.274 182 L C 0.742 177.584 176.870 -0.048 0.000 1.209 182 L CA 1.457 56.121 54.840 -0.292 0.000 0.930 182 L CB 0.220 42.266 42.059 -0.021 0.000 1.183 182 L HN 0.987 nan 8.230 nan 0.000 0.492 183 T N -0.228 114.305 114.554 -0.036 0.000 3.037 183 T HA 0.308 4.661 4.350 0.004 0.000 0.252 183 T C 0.556 175.286 174.700 0.051 0.000 1.073 183 T CA 0.439 62.554 62.100 0.025 0.000 1.091 183 T CB -0.145 68.730 68.868 0.013 0.000 0.935 183 T HN 0.814 nan 8.240 nan 0.000 0.488 184 S N 0.638 116.411 115.700 0.120 0.000 2.663 184 S HA 0.530 5.002 4.470 0.004 0.000 0.264 184 S C -1.885 172.882 174.600 0.278 0.000 1.112 184 S CA -0.885 57.413 58.200 0.164 0.000 0.823 184 S CB 1.059 64.314 63.200 0.093 0.000 1.111 184 S HN 0.843 nan 8.310 nan 0.000 0.476 185 N N -0.712 118.129 118.700 0.235 0.000 2.708 185 N HA 0.809 5.552 4.740 0.004 0.000 0.257 185 N C -2.029 173.555 175.510 0.123 0.000 1.373 185 N CA -0.882 52.237 53.050 0.114 0.000 0.843 185 N CB 1.498 39.992 38.487 0.012 0.000 1.503 185 N HN 0.939 nan 8.380 nan 0.000 0.504 186 L N 0.218 121.457 121.223 0.027 0.000 2.565 186 L HA 0.575 4.918 4.340 0.004 0.000 0.261 186 L C -2.072 174.796 176.870 -0.004 0.000 0.932 186 L CA -0.678 54.204 54.840 0.069 0.000 0.878 186 L CB 1.914 44.096 42.059 0.205 0.000 1.333 186 L HN 0.812 nan 8.230 nan 0.000 0.409 187 L N 5.257 126.509 121.223 0.048 0.000 2.276 187 L HA 0.715 5.057 4.340 0.004 0.000 0.286 187 L C -1.510 175.390 176.870 0.051 0.000 1.061 187 L CA 0.197 55.086 54.840 0.083 0.000 0.807 187 L CB 0.984 43.137 42.059 0.157 0.000 1.177 187 L HN 0.597 nan 8.230 nan 0.000 0.429 188 L N 6.481 127.727 121.223 0.039 0.000 2.362 188 L HA 0.581 4.924 4.340 0.004 0.000 0.275 188 L C -0.620 176.350 176.870 0.166 0.000 0.998 188 L CA -0.085 54.797 54.840 0.069 0.000 0.820 188 L CB 1.842 43.887 42.059 -0.024 0.000 1.270 188 L HN 0.510 nan 8.230 nan 0.000 0.415 189 I N 2.047 122.743 120.570 0.211 0.000 2.447 189 I HA 0.671 4.844 4.170 0.004 0.000 0.287 189 I C 0.226 176.438 176.117 0.158 0.000 1.023 189 I CA -0.339 61.081 61.300 0.200 0.000 1.083 189 I CB 1.911 40.037 38.000 0.211 0.000 1.245 189 I HN 0.691 nan 8.210 nan 0.000 0.434 190 G N 5.827 114.634 108.800 0.012 0.000 2.714 190 G HA2 0.816 4.779 3.960 0.004 0.000 0.292 190 G HA3 0.816 4.779 3.960 0.004 0.000 0.292 190 G C -1.091 173.725 174.900 -0.140 0.000 1.308 190 G CA -0.758 44.131 45.100 -0.350 0.000 0.964 190 G HN 0.401 nan 8.290 nan 0.000 0.484 191 M N 0.862 120.356 119.600 -0.177 0.000 2.508 191 M HA 0.289 4.772 4.480 0.004 0.000 0.327 191 M C 0.264 176.557 176.300 -0.011 0.000 1.160 191 M CA -0.725 54.551 55.300 -0.040 0.000 0.980 191 M CB 2.204 34.807 32.600 0.004 0.000 1.693 191 M HN 0.782 nan 8.290 nan 0.000 0.452 192 E N 0.971 121.190 120.200 0.031 0.000 2.502 192 E HA 0.128 4.480 4.350 0.004 0.000 0.261 192 E C 0.739 177.382 176.600 0.072 0.000 0.974 192 E CA 0.807 57.242 56.400 0.058 0.000 0.936 192 E CB 0.194 29.931 29.700 0.062 0.000 0.926 192 E HN 0.892 nan 8.360 nan 0.000 0.459 193 G N 3.275 112.126 108.800 0.085 0.000 2.241 193 G HA2 -0.282 3.680 3.960 0.004 0.000 0.244 193 G HA3 -0.282 3.680 3.960 0.004 0.000 0.244 193 G C -0.050 174.948 174.900 0.163 0.000 0.998 193 G CA 0.074 45.233 45.100 0.097 0.000 0.621 193 G HN 0.629 nan 8.290 nan 0.000 0.519 194 N N 0.535 119.341 118.700 0.177 0.000 2.412 194 N HA 0.397 5.140 4.740 0.004 0.000 0.258 194 N C 0.033 175.741 175.510 0.329 0.000 1.236 194 N CA 0.494 53.722 53.050 0.297 0.000 0.882 194 N CB 1.395 39.929 38.487 0.079 0.000 1.066 194 N HN 0.319 nan 8.380 nan 0.000 0.465 195 V N 1.778 121.951 119.914 0.431 0.000 2.495 195 V HA 0.365 4.488 4.120 0.004 0.000 0.298 195 V C 0.099 176.384 176.094 0.320 0.000 1.031 195 V CA -0.701 61.784 62.300 0.308 0.000 0.871 195 V CB 2.006 34.014 31.823 0.309 0.000 0.988 195 V HN 0.579 nan 8.190 nan 0.000 0.432 196 T N 7.484 122.136 114.554 0.162 0.000 2.770 196 T HA 0.395 4.747 4.350 0.004 0.000 0.297 196 T C -2.438 172.242 174.700 -0.034 0.000 0.997 196 T CA -0.988 61.199 62.100 0.145 0.000 0.949 196 T CB 1.471 70.444 68.868 0.175 0.000 0.941 196 T HN 0.500 nan 8.240 nan 0.000 0.457 197 P HA 0.317 nan 4.420 nan 0.000 0.274 197 P C -0.542 176.778 177.300 0.033 0.000 1.256 197 P CA -0.632 62.383 63.100 -0.141 0.000 0.795 197 P CB 0.566 32.219 31.700 -0.079 0.000 1.038 198 A N 1.936 124.721 122.820 -0.059 0.000 2.524 198 A HA 0.313 4.635 4.320 0.004 0.000 0.250 198 A C 0.625 178.408 177.584 0.332 0.000 1.078 198 A CA 0.352 52.473 52.037 0.141 0.000 0.761 198 A CB -0.870 18.171 19.000 0.068 0.000 1.012 198 A HN 0.828 nan 8.150 nan 0.000 0.500 199 H N 0.254 119.404 119.070 0.134 0.000 2.990 199 H HA 0.651 5.209 4.556 0.004 0.000 0.343 199 H C -1.461 173.743 175.328 -0.207 0.000 1.270 199 H CA -0.693 55.351 56.048 -0.006 0.000 1.118 199 H CB 0.947 30.596 29.762 -0.188 0.000 1.861 199 H HN 0.737 nan 8.280 nan 0.000 0.544 200 Y N -0.276 119.770 120.300 -0.424 0.000 2.562 200 Y HA 0.616 5.168 4.550 0.004 0.000 0.343 200 Y C -1.100 174.696 175.900 -0.174 0.000 1.025 200 Y CA -1.050 56.796 58.100 -0.424 0.000 1.082 200 Y CB 1.906 39.904 38.460 -0.770 0.000 1.264 200 Y HN 0.655 nan 8.280 nan 0.000 0.478 201 D N 0.771 121.220 120.400 0.080 0.000 2.433 201 D HA 0.223 4.865 4.640 0.004 0.000 0.236 201 D C -0.235 175.940 176.300 -0.208 0.000 1.026 201 D CA -0.405 53.559 54.000 -0.059 0.000 0.884 201 D CB 2.229 43.104 40.800 0.125 0.000 1.384 201 D HN 0.929 nan 8.370 nan 0.000 0.477 202 E N 0.442 120.436 120.200 -0.343 0.000 2.442 202 E HA 0.009 4.361 4.350 0.004 0.000 0.195 202 E C 0.164 176.592 176.600 -0.288 0.000 1.030 202 E CA 0.272 56.343 56.400 -0.550 0.000 0.869 202 E CB 0.633 30.102 29.700 -0.386 0.000 0.857 202 E HN 0.378 nan 8.360 nan 0.000 0.505 203 Q N 1.010 120.719 119.800 -0.152 0.000 2.205 203 Q HA 0.225 4.568 4.340 0.004 0.000 0.249 203 Q C -0.052 175.928 176.000 -0.034 0.000 0.948 203 Q CA -0.600 55.172 55.803 -0.052 0.000 0.895 203 Q CB 1.111 29.879 28.738 0.050 0.000 1.249 203 Q HN -0.006 nan 8.270 nan 0.000 0.458 204 Q N 1.773 121.454 119.800 -0.199 0.000 2.288 204 Q HA 0.234 4.576 4.340 0.004 0.000 0.254 204 Q C -0.679 175.203 176.000 -0.197 0.000 0.932 204 Q CA -0.042 55.530 55.803 -0.386 0.000 0.902 204 Q CB 0.707 28.751 28.738 -1.157 0.000 1.203 204 Q HN 0.407 nan 8.270 nan 0.000 0.415 205 N N 2.241 120.786 118.700 -0.258 0.000 2.399 205 N HA 0.328 5.070 4.740 0.004 0.000 0.284 205 N C -1.876 173.502 175.510 -0.221 0.000 1.025 205 N CA -0.410 52.440 53.050 -0.332 0.000 0.885 205 N CB 0.666 38.910 38.487 -0.405 0.000 1.339 205 N HN 0.218 nan 8.380 nan 0.000 0.487 206 F N 3.093 123.142 119.950 0.164 0.000 2.404 206 F HA 0.418 4.948 4.527 0.005 0.000 0.354 206 F C -0.169 175.746 175.800 0.192 0.000 1.122 206 F CA -0.807 57.350 58.000 0.262 0.000 1.080 206 F CB 0.729 39.943 39.000 0.357 0.000 1.131 206 F HN 0.341 nan 8.300 nan 0.000 0.471 207 F N 4.029 124.081 119.950 0.170 0.000 2.332 207 F HA 0.706 5.235 4.527 0.003 0.000 0.368 207 F C -0.403 175.435 175.800 0.063 0.000 1.110 207 F CA -1.217 56.797 58.000 0.023 0.000 1.087 207 F CB 0.581 39.554 39.000 -0.044 0.000 1.235 207 F HN 0.477 nan 8.300 nan 0.000 0.470 208 A N 5.977 128.874 122.820 0.129 0.000 2.322 208 A HA 0.469 4.791 4.320 0.004 0.000 0.327 208 A C -0.402 177.160 177.584 -0.037 0.000 1.394 208 A CA -0.616 51.460 52.037 0.064 0.000 0.921 208 A CB 0.231 19.267 19.000 0.059 0.000 1.153 208 A HN 0.726 nan 8.150 nan 0.000 0.523 209 Q N 1.866 121.694 119.800 0.046 0.000 2.327 209 Q HA 0.535 4.877 4.340 0.004 0.000 0.254 209 Q C 0.061 176.000 176.000 -0.102 0.000 0.952 209 Q CA 0.461 56.264 55.803 -0.000 0.000 0.884 209 Q CB 0.697 29.483 28.738 0.078 0.000 1.224 209 Q HN 0.697 nan 8.270 nan 0.000 0.422 210 I N 1.412 121.917 120.570 -0.108 0.000 3.739 210 I HA 0.252 4.424 4.170 0.004 0.000 0.272 210 I C 0.103 176.150 176.117 -0.117 0.000 1.167 210 I CA -0.059 61.153 61.300 -0.146 0.000 1.386 210 I CB 0.502 38.422 38.000 -0.134 0.000 1.490 210 I HN 0.459 nan 8.210 nan 0.000 0.452 211 K N 0.749 121.111 120.400 -0.064 0.000 2.464 211 K HA 0.536 4.858 4.320 0.004 0.000 0.253 211 K C -0.367 176.189 176.600 -0.073 0.000 0.933 211 K CA 0.095 56.347 56.287 -0.058 0.000 0.801 211 K CB 1.981 34.498 32.500 0.029 0.000 1.271 211 K HN 0.224 nan 8.250 nan 0.000 0.430 212 G N 1.654 110.376 108.800 -0.129 0.000 2.796 212 G HA2 -0.268 3.694 3.960 0.004 0.000 0.226 212 G HA3 -0.268 3.694 3.960 0.004 0.000 0.226 212 G C -1.603 173.063 174.900 -0.389 0.000 1.381 212 G CA -0.402 44.634 45.100 -0.107 0.000 0.867 212 G HN 0.484 nan 8.290 nan 0.000 0.552 213 Y N 0.128 120.472 120.300 0.073 0.000 2.364 213 Y HA 0.688 5.239 4.550 0.003 0.000 0.340 213 Y C 0.710 176.625 175.900 0.025 0.000 0.975 213 Y CA -0.604 57.516 58.100 0.033 0.000 1.089 213 Y CB 2.372 40.818 38.460 -0.025 0.000 1.192 213 Y HN 0.569 nan 8.280 nan 0.000 0.454 214 K N 2.631 123.118 120.400 0.145 0.000 2.345 214 K HA 0.441 4.763 4.320 0.004 0.000 0.255 214 K C -0.787 175.847 176.600 0.057 0.000 0.934 214 K CA -1.002 55.376 56.287 0.150 0.000 0.801 214 K CB 1.779 34.454 32.500 0.291 0.000 1.137 214 K HN 0.557 nan 8.250 nan 0.000 0.424 215 R N 3.210 123.743 120.500 0.054 0.000 2.229 215 R HA 0.325 4.667 4.340 0.004 0.000 0.328 215 R C -1.328 175.036 176.300 0.108 0.000 1.009 215 R CA -0.383 55.729 56.100 0.020 0.000 0.864 215 R CB 0.475 30.795 30.300 0.034 0.000 1.085 215 R HN 0.657 nan 8.270 nan 0.000 0.453 216 C N 6.971 126.297 119.300 0.042 0.000 2.293 216 C HA 0.491 4.954 4.460 0.004 0.000 0.323 216 C C 0.020 175.063 174.990 0.089 0.000 1.240 216 C CA -0.837 58.206 59.018 0.042 0.000 1.497 216 C CB 0.006 27.650 27.740 -0.160 0.000 2.171 216 C HN 0.731 nan 8.230 nan 0.000 0.465 217 I N 4.179 124.859 120.570 0.184 0.000 2.359 217 I HA 0.493 4.666 4.170 0.004 0.000 0.294 217 I C -0.501 175.635 176.117 0.032 0.000 0.987 217 I CA -0.268 61.086 61.300 0.090 0.000 1.225 217 I CB 1.009 39.097 38.000 0.146 0.000 1.366 217 I HN 0.315 nan 8.210 nan 0.000 0.466 218 L N 6.652 127.809 121.223 -0.110 0.000 2.341 218 L HA 0.631 4.973 4.340 0.004 0.000 0.267 218 L C -1.035 175.716 176.870 -0.200 0.000 1.009 218 L CA -0.237 54.642 54.840 0.065 0.000 0.819 218 L CB 1.646 43.825 42.059 0.201 0.000 1.323 218 L HN 0.287 nan 8.230 nan 0.000 0.425 219 F N 2.241 122.407 119.950 0.359 0.000 2.569 219 F HA 0.600 5.129 4.527 0.004 0.000 0.312 219 F C -2.232 173.498 175.800 -0.116 0.000 1.109 219 F CA -1.821 56.268 58.000 0.148 0.000 0.919 219 F CB 1.750 40.753 39.000 0.005 0.000 1.211 219 F HN 0.274 nan 8.300 nan 0.000 0.446 220 P HA 0.232 nan 4.420 nan 0.000 0.274 220 P C -2.369 174.673 177.300 -0.430 0.000 1.256 220 P CA -1.546 60.816 63.100 -1.231 0.000 0.795 220 P CB 0.693 31.702 31.700 -1.153 0.000 1.038 221 P HA -0.205 nan 4.420 nan 0.000 0.217 221 P C 0.817 178.102 177.300 -0.026 0.000 1.148 221 P CA 1.790 64.792 63.100 -0.164 0.000 0.834 221 P CB -0.380 31.202 31.700 -0.196 0.000 0.783 222 D N -1.316 119.027 120.400 -0.096 0.000 2.363 222 D HA -0.129 4.514 4.640 0.004 0.000 0.226 222 D C 1.205 177.503 176.300 -0.003 0.000 1.020 222 D CA 0.666 54.642 54.000 -0.040 0.000 0.892 222 D CB -1.002 39.765 40.800 -0.055 0.000 0.900 222 D HN 0.250 nan 8.370 nan 0.000 0.531 223 Q N -0.928 118.876 119.800 0.007 0.000 2.246 223 Q HA 0.119 4.461 4.340 0.004 0.000 0.202 223 Q C 0.694 176.635 176.000 -0.099 0.000 0.883 223 Q CA -0.505 55.252 55.803 -0.076 0.000 0.952 223 Q CB -0.159 28.498 28.738 -0.135 0.000 1.078 223 Q HN 0.248 nan 8.270 nan 0.000 0.493 224 F N 2.501 122.433 119.950 -0.030 0.000 2.085 224 F HA -0.320 4.209 4.527 0.004 0.000 0.299 224 F C 1.529 177.203 175.800 -0.211 0.000 1.096 224 F CA 2.171 60.183 58.000 0.021 0.000 1.227 224 F CB 0.261 39.286 39.000 0.042 0.000 0.983 224 F HN 0.146 nan 8.300 nan 0.000 0.482 225 E N -1.337 118.875 120.200 0.020 0.000 2.268 225 E HA -0.169 4.184 4.350 0.004 0.000 0.195 225 E C 2.100 178.365 176.600 -0.558 0.000 0.995 225 E CA 1.120 57.398 56.400 -0.203 0.000 0.836 225 E CB -0.459 29.191 29.700 -0.084 0.000 0.763 225 E HN 0.422 nan 8.360 nan 0.000 0.491 226 C N 0.034 119.063 119.300 -0.452 0.000 2.634 226 C HA 0.198 4.661 4.460 0.004 0.000 0.268 226 C C 2.036 176.807 174.990 -0.366 0.000 1.322 226 C CA 0.020 58.813 59.018 -0.375 0.000 1.737 226 C CB -0.355 27.203 27.740 -0.303 0.000 1.976 226 C HN 0.399 nan 8.230 nan 0.000 0.547 227 L N -1.965 118.870 121.223 -0.646 0.000 2.609 227 L HA 0.228 4.570 4.340 0.004 0.000 0.230 227 L C -0.148 176.393 176.870 -0.549 0.000 1.087 227 L CA 0.109 54.529 54.840 -0.701 0.000 0.874 227 L CB 0.101 41.298 42.059 -1.437 0.000 1.114 227 L HN 0.240 nan 8.230 nan 0.000 0.488 228 Y N -0.600 119.368 120.300 -0.553 0.000 3.018 228 Y HA -0.156 4.396 4.550 0.004 0.000 0.181 228 Y C -2.104 173.542 175.900 -0.422 0.000 1.542 228 Y CA -1.132 56.699 58.100 -0.448 0.000 0.975 228 Y CB -1.988 36.183 38.460 -0.481 0.000 1.379 228 Y HN 0.167 nan 8.280 nan 0.000 0.423 229 P HA -0.024 nan 4.420 nan 0.000 0.269 229 P C 0.201 177.479 177.300 -0.036 0.000 1.209 229 P CA 0.165 63.294 63.100 0.048 0.000 0.776 229 P CB 0.587 32.413 31.700 0.210 0.000 0.876 230 Y N 2.129 122.394 120.300 -0.059 0.000 2.709 230 Y HA -0.011 4.541 4.550 0.004 0.000 0.348 230 Y C -1.164 174.717 175.900 -0.032 0.000 1.267 230 Y CA -0.646 57.361 58.100 -0.154 0.000 1.486 230 Y CB -1.455 36.785 38.460 -0.368 0.000 1.356 230 Y HN 0.372 nan 8.280 nan 0.000 0.639 231 P HA -0.049 nan 4.420 nan 0.000 0.268 231 P C 0.594 177.995 177.300 0.167 0.000 1.208 231 P CA 0.073 63.299 63.100 0.209 0.000 0.777 231 P CB 0.617 32.499 31.700 0.302 0.000 0.875 232 V N 1.731 121.713 119.914 0.114 0.000 2.392 232 V HA -0.259 3.863 4.120 0.004 0.000 0.249 232 V C 1.869 177.898 176.094 -0.108 0.000 1.059 232 V CA 1.874 64.157 62.300 -0.029 0.000 1.051 232 V CB -1.337 30.408 31.823 -0.130 0.000 0.658 232 V HN 0.652 nan 8.190 nan 0.000 0.455 233 H N -1.934 117.240 119.070 0.173 0.000 2.555 233 H HA 0.052 4.610 4.556 0.004 0.000 0.269 233 H C 1.084 176.499 175.328 0.144 0.000 0.988 233 H CA 0.258 56.432 56.048 0.210 0.000 1.178 233 H CB -0.198 29.757 29.762 0.323 0.000 1.373 233 H HN 0.467 nan 8.280 nan 0.000 0.588 234 H N 1.912 120.888 119.070 -0.157 0.000 2.629 234 H HA 0.015 4.573 4.556 0.004 0.000 0.357 234 H C -1.631 173.380 175.328 -0.529 0.000 1.121 234 H CA -1.742 53.846 56.048 -0.766 0.000 1.406 234 H CB 1.797 31.112 29.762 -0.745 0.000 1.456 234 H HN 0.004 nan 8.280 nan 0.000 0.579 235 P HA -0.063 nan 4.420 nan 0.000 0.223 235 P C 0.597 177.709 177.300 -0.314 0.000 1.144 235 P CA 0.959 63.758 63.100 -0.501 0.000 0.783 235 P CB 0.136 31.371 31.700 -0.774 0.000 0.771 236 C N -0.947 118.188 119.300 -0.275 0.000 2.589 236 C HA 0.219 4.682 4.460 0.004 0.000 0.307 236 C C 0.771 175.618 174.990 -0.237 0.000 1.328 236 C CA -1.007 57.778 59.018 -0.389 0.000 1.742 236 C CB -2.217 24.951 27.740 -0.952 0.000 2.037 236 C HN 0.206 nan 8.230 nan 0.000 0.592 237 D N 1.360 121.681 120.400 -0.132 0.000 2.877 237 D HA -0.106 4.536 4.640 0.004 0.000 0.220 237 D C 1.077 177.285 176.300 -0.154 0.000 1.089 237 D CA 1.333 55.286 54.000 -0.078 0.000 0.811 237 D CB 0.354 41.095 40.800 -0.099 0.000 1.162 237 D HN 0.545 nan 8.370 nan 0.000 0.513 238 R N 0.252 120.659 120.500 -0.154 0.000 3.728 238 R HA -0.200 4.142 4.340 0.004 0.000 0.478 238 R C 0.031 176.217 176.300 -0.190 0.000 0.932 238 R CA 0.839 56.647 56.100 -0.486 0.000 1.317 238 R CB -1.571 28.208 30.300 -0.868 0.000 1.987 238 R HN 0.622 nan 8.270 nan 0.000 0.509 239 Q N 0.542 120.391 119.800 0.082 0.000 2.204 239 Q HA 0.525 4.868 4.340 0.004 0.000 0.254 239 Q C -0.130 176.108 176.000 0.397 0.000 0.981 239 Q CA -0.440 55.517 55.803 0.256 0.000 0.897 239 Q CB 1.928 30.763 28.738 0.162 0.000 1.273 239 Q HN 0.040 nan 8.270 nan 0.000 0.464 240 S N -0.070 115.810 115.700 0.301 0.000 2.554 240 S HA 0.077 4.549 4.470 0.004 0.000 0.278 240 S C 0.526 175.041 174.600 -0.142 0.000 1.242 240 S CA -0.297 57.921 58.200 0.029 0.000 1.051 240 S CB 0.986 64.122 63.200 -0.106 0.000 0.986 240 S HN 0.618 nan 8.310 nan 0.000 0.502 241 Q N 1.927 121.415 119.800 -0.520 0.000 2.378 241 Q HA 0.082 4.424 4.340 0.004 0.000 0.205 241 Q C 0.041 175.656 176.000 -0.641 0.000 0.954 241 Q CA 0.498 55.865 55.803 -0.726 0.000 0.901 241 Q CB 0.090 28.298 28.738 -0.884 0.000 0.981 241 Q HN 0.556 nan 8.270 nan 0.000 0.483 242 V N 2.667 122.138 119.914 -0.738 0.000 2.470 242 V HA -0.017 4.105 4.120 0.004 0.000 0.276 242 V C 0.036 175.989 176.094 -0.234 0.000 1.040 242 V CA -0.373 61.507 62.300 -0.699 0.000 1.008 242 V CB 0.918 32.136 31.823 -1.010 0.000 0.990 242 V HN 0.119 nan 8.190 nan 0.000 0.477 243 D N 4.469 124.804 120.400 -0.109 0.000 2.359 243 D HA 0.074 4.716 4.640 0.004 0.000 0.250 243 D C 0.759 177.147 176.300 0.147 0.000 1.264 243 D CA -0.128 53.904 54.000 0.053 0.000 0.911 243 D CB 0.508 41.343 40.800 0.058 0.000 1.056 243 D HN 0.345 nan 8.370 nan 0.000 0.499 244 F N 1.904 121.835 119.950 -0.033 0.000 2.202 244 F HA -0.152 4.377 4.527 0.004 0.000 0.301 244 F C 1.995 177.979 175.800 0.307 0.000 1.082 244 F CA 0.862 58.929 58.000 0.111 0.000 1.313 244 F CB -0.196 38.872 39.000 0.113 0.000 1.024 244 F HN 0.416 nan 8.300 nan 0.000 0.495 245 D N -0.972 119.726 120.400 0.498 0.000 2.312 245 D HA -0.080 4.562 4.640 0.004 0.000 0.211 245 D C 0.503 176.936 176.300 0.222 0.000 0.964 245 D CA 0.853 55.086 54.000 0.388 0.000 0.877 245 D CB -0.156 40.856 40.800 0.353 0.000 0.924 245 D HN 0.170 nan 8.370 nan 0.000 0.515 246 N N 0.149 118.936 118.700 0.146 0.000 2.884 246 N HA 0.102 4.844 4.740 0.004 0.000 0.211 246 N C -2.970 172.502 175.510 -0.063 0.000 1.442 246 N CA -1.080 51.996 53.050 0.044 0.000 0.757 246 N CB 0.809 39.323 38.487 0.045 0.000 1.461 246 N HN -0.249 nan 8.380 nan 0.000 0.557 247 P HA 0.164 nan 4.420 nan 0.000 0.271 247 P C -0.534 176.457 177.300 -0.515 0.000 1.220 247 P CA 0.043 62.922 63.100 -0.367 0.000 0.768 247 P CB 0.677 32.107 31.700 -0.449 0.000 0.848 248 D N 2.847 123.093 120.400 -0.256 0.000 2.470 248 D HA 0.011 4.653 4.640 0.004 0.000 0.226 248 D C 0.394 176.592 176.300 -0.170 0.000 1.196 248 D CA -0.287 53.577 54.000 -0.227 0.000 0.979 248 D CB 0.079 40.755 40.800 -0.207 0.000 1.059 248 D HN 0.216 nan 8.370 nan 0.000 0.515 249 Y N 1.633 121.948 120.300 0.025 0.000 2.465 249 Y HA -0.139 4.413 4.550 0.004 0.000 0.289 249 Y C 2.067 177.939 175.900 -0.048 0.000 1.150 249 Y CA 0.613 58.733 58.100 0.033 0.000 1.293 249 Y CB -0.158 38.339 38.460 0.061 0.000 0.977 249 Y HN 0.481 nan 8.280 nan 0.000 0.556 250 E N 0.134 120.339 120.200 0.008 0.000 2.072 250 E HA -0.129 4.223 4.350 0.004 0.000 0.190 250 E C 1.973 178.451 176.600 -0.202 0.000 0.982 250 E CA 1.075 57.432 56.400 -0.071 0.000 0.803 250 E CB -0.240 29.407 29.700 -0.089 0.000 0.755 250 E HN 0.549 nan 8.360 nan 0.000 0.453 251 R N 0.029 120.253 120.500 -0.460 0.000 2.173 251 R HA 0.080 4.422 4.340 0.004 0.000 0.208 251 R C 0.416 176.168 176.300 -0.914 0.000 1.035 251 R CA 0.479 56.111 56.100 -0.779 0.000 1.004 251 R CB 0.155 29.671 30.300 -1.308 0.000 0.917 251 R HN 0.049 nan 8.270 nan 0.000 0.462 252 F N 1.599 121.326 119.950 -0.371 0.000 2.627 252 F HA 0.345 4.875 4.527 0.004 0.000 0.329 252 F C -1.723 174.082 175.800 0.008 0.000 1.378 252 F CA -3.225 54.378 58.000 -0.661 0.000 1.134 252 F CB 0.947 39.539 39.000 -0.681 0.000 1.229 252 F HN -0.160 nan 8.300 nan 0.000 0.537 253 P HA -0.163 nan 4.420 nan 0.000 0.218 253 P C 0.554 178.025 177.300 0.285 0.000 1.148 253 P CA 1.511 64.756 63.100 0.243 0.000 0.822 253 P CB 0.211 31.997 31.700 0.143 0.000 0.784 254 N N -1.313 117.614 118.700 0.378 0.000 2.521 254 N HA -0.029 4.713 4.740 0.004 0.000 0.188 254 N C 1.171 176.813 175.510 0.221 0.000 1.146 254 N CA -0.070 53.116 53.050 0.226 0.000 0.893 254 N CB -0.773 37.787 38.487 0.121 0.000 0.975 254 N HN 0.050 nan 8.380 nan 0.000 0.451 255 F N 1.673 121.773 119.950 0.249 0.000 2.293 255 F HA -0.073 4.456 4.527 0.004 0.000 0.300 255 F C 1.989 177.833 175.800 0.073 0.000 1.086 255 F CA 1.143 59.206 58.000 0.104 0.000 1.375 255 F CB -0.042 39.047 39.000 0.148 0.000 1.045 255 F HN 0.064 nan 8.300 nan 0.000 0.516 256 Q N -0.058 119.780 119.800 0.064 0.000 2.308 256 Q HA -0.244 4.098 4.340 0.004 0.000 0.209 256 Q C 0.696 176.595 176.000 -0.169 0.000 0.985 256 Q CA 1.846 57.553 55.803 -0.159 0.000 0.881 256 Q CB -0.417 28.177 28.738 -0.239 0.000 0.917 256 Q HN 0.557 nan 8.270 nan 0.000 0.443 257 N N -0.820 117.791 118.700 -0.149 0.000 2.251 257 N HA 0.112 4.855 4.740 0.004 0.000 0.217 257 N C -0.803 174.600 175.510 -0.178 0.000 1.124 257 N CA -0.210 52.761 53.050 -0.130 0.000 0.843 257 N CB 1.208 39.645 38.487 -0.082 0.000 1.024 257 N HN -0.083 nan 8.380 nan 0.000 0.501 258 V N 1.238 120.958 119.914 -0.324 0.000 2.546 258 V HA 0.353 4.475 4.120 0.004 0.000 0.284 258 V C -0.450 175.542 176.094 -0.169 0.000 1.050 258 V CA -0.290 61.780 62.300 -0.383 0.000 0.981 258 V CB 1.150 32.453 31.823 -0.866 0.000 0.990 258 V HN -0.132 nan 8.190 nan 0.000 0.474 259 V N 6.043 125.950 119.914 -0.012 0.000 2.638 259 V HA 0.821 4.943 4.120 0.004 0.000 0.306 259 V C 0.458 176.648 176.094 0.160 0.000 1.052 259 V CA 0.004 62.352 62.300 0.079 0.000 0.885 259 V CB 1.425 33.260 31.823 0.019 0.000 0.999 259 V HN 1.021 nan 8.190 nan 0.000 0.424 260 G N 2.033 110.869 108.800 0.061 0.000 2.644 260 G HA2 0.716 4.679 3.960 0.004 0.000 0.307 260 G HA3 0.716 4.679 3.960 0.004 0.000 0.307 260 G C -1.927 172.916 174.900 -0.095 0.000 1.250 260 G CA -0.635 44.311 45.100 -0.257 0.000 0.996 260 G HN 0.487 nan 8.290 nan 0.000 0.489 261 Y N -0.468 119.720 120.300 -0.188 0.000 2.393 261 Y HA 0.539 5.091 4.550 0.004 0.000 0.341 261 Y C 0.307 176.180 175.900 -0.045 0.000 0.988 261 Y CA -0.643 57.438 58.100 -0.032 0.000 1.078 261 Y CB 2.470 40.967 38.460 0.062 0.000 1.203 261 Y HN 0.695 nan 8.280 nan 0.000 0.453 262 E N 1.477 121.753 120.200 0.128 0.000 2.383 262 E HA 0.739 5.092 4.350 0.004 0.000 0.275 262 E C -1.690 174.952 176.600 0.069 0.000 0.918 262 E CA -0.668 55.782 56.400 0.082 0.000 0.764 262 E CB 2.783 32.531 29.700 0.080 0.000 1.252 262 E HN 0.560 nan 8.360 nan 0.000 0.449 263 T N 0.994 115.568 114.554 0.034 0.000 2.786 263 T HA 0.355 4.707 4.350 0.004 0.000 0.316 263 T C -1.946 172.729 174.700 -0.041 0.000 1.503 263 T CA -0.506 61.606 62.100 0.020 0.000 1.019 263 T CB 1.581 70.463 68.868 0.024 0.000 1.415 263 T HN 0.274 nan 8.240 nan 0.000 0.496 264 V N 3.814 123.697 119.914 -0.052 0.000 2.350 264 V HA 0.534 4.656 4.120 0.004 0.000 0.285 264 V C 0.342 176.454 176.094 0.031 0.000 1.014 264 V CA -0.699 61.515 62.300 -0.143 0.000 0.831 264 V CB 1.135 32.605 31.823 -0.589 0.000 1.000 264 V HN 0.769 nan 8.190 nan 0.000 0.433 265 V N 2.889 122.825 119.914 0.036 0.000 2.644 265 V HA 1.038 5.160 4.120 0.004 0.000 0.295 265 V C 0.511 176.668 176.094 0.105 0.000 1.053 265 V CA 0.120 62.469 62.300 0.082 0.000 0.987 265 V CB 1.177 33.030 31.823 0.050 0.000 1.006 265 V HN 0.822 nan 8.190 nan 0.000 0.472 266 G N 2.635 111.464 108.800 0.049 0.000 3.015 266 G HA2 0.742 4.705 3.960 0.004 0.000 0.281 266 G HA3 0.742 4.705 3.960 0.004 0.000 0.281 266 G C -3.245 171.534 174.900 -0.200 0.000 1.386 266 G CA -1.965 42.965 45.100 -0.283 0.000 0.959 266 G HN 0.646 nan 8.290 nan 0.000 0.522 267 P HA 0.192 nan 4.420 nan 0.000 0.264 267 P C 0.986 178.221 177.300 -0.109 0.000 1.183 267 P CA 1.782 64.778 63.100 -0.172 0.000 0.763 267 P CB 0.882 32.484 31.700 -0.163 0.000 0.807 268 G N 1.673 110.398 108.800 -0.124 0.000 2.212 268 G HA2 -0.206 3.757 3.960 0.004 0.000 0.266 268 G HA3 -0.206 3.757 3.960 0.004 0.000 0.266 268 G C -0.092 174.736 174.900 -0.121 0.000 0.978 268 G CA -0.106 44.918 45.100 -0.126 0.000 0.632 268 G HN 0.521 nan 8.290 nan 0.000 0.537 269 D N 0.063 120.420 120.400 -0.072 0.000 2.304 269 D HA 0.531 5.173 4.640 0.004 0.000 0.247 269 D C 0.251 176.535 176.300 -0.027 0.000 1.089 269 D CA -0.040 53.934 54.000 -0.045 0.000 0.910 269 D CB 1.974 42.780 40.800 0.011 0.000 1.199 269 D HN 0.165 nan 8.370 nan 0.000 0.426 270 V N 2.646 122.536 119.914 -0.040 0.000 2.407 270 V HA 0.207 4.329 4.120 0.004 0.000 0.291 270 V C -0.323 175.847 176.094 0.127 0.000 1.018 270 V CA -0.922 61.399 62.300 0.035 0.000 0.842 270 V CB 1.570 33.328 31.823 -0.108 0.000 0.996 270 V HN 0.305 nan 8.190 nan 0.000 0.426 271 L N 5.856 127.192 121.223 0.188 0.000 2.289 271 L HA 0.529 4.872 4.340 0.004 0.000 0.285 271 L C -0.811 176.201 176.870 0.238 0.000 1.049 271 L CA -0.250 54.650 54.840 0.100 0.000 0.804 271 L CB 0.969 42.930 42.059 -0.163 0.000 1.195 271 L HN 0.654 nan 8.230 nan 0.000 0.428 272 Y N 6.429 126.770 120.300 0.069 0.000 2.383 272 Y HA 0.511 5.063 4.550 0.004 0.000 0.344 272 Y C -0.546 175.217 175.900 -0.227 0.000 0.986 272 Y CA -1.233 56.851 58.100 -0.028 0.000 1.175 272 Y CB 0.395 38.882 38.460 0.045 0.000 1.152 272 Y HN 0.523 nan 8.280 nan 0.000 0.511 273 I N 10.279 130.502 120.570 -0.579 0.000 2.306 273 I HA 0.289 4.462 4.170 0.004 0.000 0.288 273 I C -2.338 173.208 176.117 -0.953 0.000 1.036 273 I CA -2.094 58.770 61.300 -0.726 0.000 1.221 273 I CB 0.977 38.656 38.000 -0.535 0.000 1.385 273 I HN 0.468 nan 8.210 nan 0.000 0.472 274 P HA 0.138 nan 4.420 nan 0.000 0.274 274 P C -0.273 176.874 177.300 -0.256 0.000 1.231 274 P CA -0.600 61.927 63.100 -0.955 0.000 0.790 274 P CB 0.536 31.619 31.700 -1.028 0.000 0.951 275 M N 1.300 120.839 119.600 -0.102 0.000 2.251 275 M HA 0.130 4.612 4.480 0.004 0.000 0.343 275 M C -0.510 175.970 176.300 0.299 0.000 1.245 275 M CA 0.530 55.841 55.300 0.018 0.000 1.061 275 M CB -0.625 31.950 32.600 -0.042 0.000 1.723 275 M HN 0.446 nan 8.290 nan 0.000 0.449 276 Y N -0.874 119.482 120.300 0.094 0.000 4.943 276 Y HA -0.178 4.374 4.550 0.004 0.000 0.258 276 Y C -0.717 175.129 175.900 -0.090 0.000 0.930 276 Y CA 0.800 58.877 58.100 -0.039 0.000 1.902 276 Y CB -1.941 36.447 38.460 -0.120 0.000 1.386 276 Y HN 0.806 nan 8.280 nan 0.000 0.558 277 W N 1.313 122.628 121.300 0.025 0.000 2.316 277 W HA 0.426 5.089 4.660 0.005 0.000 0.311 277 W C 0.126 176.770 176.519 0.208 0.000 1.217 277 W CA -0.489 56.907 57.345 0.084 0.000 1.199 277 W CB 0.166 29.617 29.460 -0.015 0.000 1.202 277 W HN 0.001 nan 8.180 nan 0.000 0.528 278 W N 5.233 126.741 121.300 0.345 0.000 2.181 278 W HA 0.137 4.799 4.660 0.004 0.000 0.335 278 W C 0.765 177.545 176.519 0.435 0.000 1.310 278 W CA 0.340 57.895 57.345 0.351 0.000 1.226 278 W CB 0.164 29.831 29.460 0.345 0.000 1.155 278 W HN 0.239 nan 8.180 nan 0.000 0.565 279 H N 0.590 119.843 119.070 0.305 0.000 2.806 279 H HA 0.389 4.947 4.556 0.004 0.000 0.367 279 H C -1.777 173.688 175.328 0.229 0.000 1.136 279 H CA -1.088 55.090 56.048 0.217 0.000 1.178 279 H CB 1.394 31.188 29.762 0.053 0.000 1.718 279 H HN 0.690 nan 8.280 nan 0.000 0.540 280 H N 2.565 121.793 119.070 0.265 0.000 2.547 280 H HA 0.618 5.176 4.556 0.004 0.000 0.342 280 H C -1.246 174.216 175.328 0.224 0.000 1.048 280 H CA -0.674 55.492 56.048 0.196 0.000 1.204 280 H CB 0.975 30.854 29.762 0.194 0.000 1.493 280 H HN 0.559 nan 8.280 nan 0.000 0.511 281 I N 5.640 126.285 120.570 0.125 0.000 2.447 281 I HA 0.235 4.407 4.170 0.004 0.000 0.287 281 I C -1.103 175.135 176.117 0.202 0.000 1.023 281 I CA -0.483 60.961 61.300 0.240 0.000 1.083 281 I CB 1.717 39.920 38.000 0.338 0.000 1.245 281 I HN 0.696 nan 8.210 nan 0.000 0.434 282 E N 4.361 124.720 120.200 0.264 0.000 2.314 282 E HA 0.518 4.870 4.350 0.004 0.000 0.272 282 E C -1.455 175.275 176.600 0.216 0.000 0.884 282 E CA -0.857 55.695 56.400 0.254 0.000 0.753 282 E CB 1.965 31.854 29.700 0.316 0.000 1.213 282 E HN 0.315 nan 8.360 nan 0.000 0.432 283 S N 3.109 118.924 115.700 0.192 0.000 2.523 283 S HA 0.225 4.698 4.470 0.004 0.000 0.275 283 S C 0.590 175.262 174.600 0.120 0.000 1.281 283 S CA -0.683 57.605 58.200 0.147 0.000 1.050 283 S CB 0.113 63.376 63.200 0.104 0.000 0.937 283 S HN 0.359 nan 8.310 nan 0.000 0.492 284 L N 3.042 124.327 121.223 0.103 0.000 2.536 284 L HA 0.017 4.359 4.340 0.004 0.000 0.294 284 L C 0.175 177.093 176.870 0.080 0.000 1.257 284 L CA -0.090 54.796 54.840 0.077 0.000 0.850 284 L CB -0.209 41.892 42.059 0.070 0.000 1.105 284 L HN 0.473 nan 8.230 nan 0.000 0.517 285 L N 2.990 124.251 121.223 0.063 0.000 2.477 285 L HA 0.065 4.408 4.340 0.004 0.000 0.272 285 L C 0.524 177.432 176.870 0.063 0.000 1.157 285 L CA 0.218 55.090 54.840 0.053 0.000 0.889 285 L CB -0.407 41.672 42.059 0.033 0.000 1.158 285 L HN 0.728 nan 8.230 nan 0.000 0.473 286 N N 1.816 120.553 118.700 0.063 0.000 2.756 286 N HA -0.172 4.570 4.740 0.004 0.000 0.248 286 N C 0.724 176.285 175.510 0.084 0.000 1.062 286 N CA 0.402 53.491 53.050 0.065 0.000 0.696 286 N CB -0.965 37.553 38.487 0.053 0.000 0.946 286 N HN 0.940 nan 8.380 nan 0.000 0.548 287 G N -0.499 108.364 108.800 0.104 0.000 3.159 287 G HA2 0.553 4.515 3.960 0.004 0.000 0.232 287 G HA3 0.553 4.515 3.960 0.004 0.000 0.232 287 G C 0.947 175.921 174.900 0.125 0.000 1.116 287 G CA 0.607 45.789 45.100 0.137 0.000 0.767 287 G HN 0.835 nan 8.290 nan 0.000 0.547 288 G N 0.293 109.148 108.800 0.091 0.000 2.568 288 G HA2 -0.101 3.861 3.960 0.004 0.000 0.222 288 G HA3 -0.101 3.861 3.960 0.004 0.000 0.222 288 G C 0.134 175.077 174.900 0.073 0.000 1.321 288 G CA -0.258 44.887 45.100 0.075 0.000 0.893 288 G HN 1.106 nan 8.290 nan 0.000 0.569 289 I N -1.018 119.592 120.570 0.067 0.000 2.612 289 I HA 0.755 4.927 4.170 0.004 0.000 0.295 289 I C 0.737 176.900 176.117 0.077 0.000 1.011 289 I CA -0.043 61.295 61.300 0.063 0.000 1.326 289 I CB 1.794 39.834 38.000 0.067 0.000 1.427 289 I HN 0.995 nan 8.210 nan 0.000 0.537 290 T N 3.558 118.155 114.554 0.072 0.000 2.855 290 T HA 0.745 5.097 4.350 0.004 0.000 0.281 290 T C -0.465 174.299 174.700 0.107 0.000 1.007 290 T CA -0.665 61.483 62.100 0.081 0.000 1.009 290 T CB 1.504 70.428 68.868 0.093 0.000 0.983 290 T HN 0.552 nan 8.240 nan 0.000 0.455 291 I N 2.027 122.657 120.570 0.099 0.000 2.509 291 I HA 0.564 4.736 4.170 0.004 0.000 0.293 291 I C -0.312 175.834 176.117 0.049 0.000 1.020 291 I CA -0.781 60.594 61.300 0.125 0.000 1.088 291 I CB 2.548 40.667 38.000 0.198 0.000 1.267 291 I HN 0.743 nan 8.210 nan 0.000 0.430 292 T N 4.287 118.845 114.554 0.006 0.000 2.916 292 T HA 0.542 4.895 4.350 0.004 0.000 0.305 292 T C -0.866 173.743 174.700 -0.151 0.000 1.119 292 T CA -0.550 61.456 62.100 -0.158 0.000 1.008 292 T CB 2.564 71.208 68.868 -0.374 0.000 1.129 292 T HN 0.181 nan 8.240 nan 0.000 0.480 293 V N 3.131 122.924 119.914 -0.201 0.000 2.540 293 V HA 0.490 4.612 4.120 0.004 0.000 0.302 293 V C -0.412 175.459 176.094 -0.371 0.000 1.035 293 V CA -0.944 61.229 62.300 -0.212 0.000 0.873 293 V CB 1.868 33.639 31.823 -0.087 0.000 0.992 293 V HN 0.815 nan 8.190 nan 0.000 0.428 294 N N 3.304 121.700 118.700 -0.507 0.000 2.417 294 N HA 0.635 5.377 4.740 0.004 0.000 0.300 294 N C -1.528 173.532 175.510 -0.750 0.000 1.102 294 N CA -0.363 52.303 53.050 -0.640 0.000 0.886 294 N CB 2.327 40.159 38.487 -1.091 0.000 1.203 294 N HN 0.407 nan 8.380 nan 0.000 0.496 295 F N 0.775 120.555 119.950 -0.283 0.000 2.507 295 F HA 0.456 4.985 4.527 0.003 0.000 0.325 295 F C -0.249 175.474 175.800 -0.129 0.000 1.116 295 F CA -0.745 57.243 58.000 -0.019 0.000 0.930 295 F CB 1.649 40.817 39.000 0.280 0.000 1.146 295 F HN 0.236 nan 8.300 nan 0.000 0.447 296 W N 3.433 124.801 121.300 0.113 0.000 2.702 296 W HA 0.459 5.122 4.660 0.005 0.000 0.331 296 W C -1.437 174.982 176.519 -0.167 0.000 1.049 296 W CA -1.103 56.254 57.345 0.020 0.000 1.230 296 W CB 1.962 31.400 29.460 -0.037 0.000 1.408 296 W HN 0.397 nan 8.180 nan 0.000 0.492 297 Y N 1.308 121.736 120.300 0.213 0.000 2.462 297 Y HA 0.287 4.840 4.550 0.003 0.000 0.346 297 Y C 0.564 176.436 175.900 -0.047 0.000 0.976 297 Y CA -1.154 57.017 58.100 0.119 0.000 1.044 297 Y CB 1.749 40.311 38.460 0.170 0.000 1.230 297 Y HN 0.110 nan 8.280 nan 0.000 0.455 298 K N 1.329 121.810 120.400 0.134 0.000 2.436 298 K HA 0.262 4.584 4.320 0.004 0.000 0.275 298 K C 0.588 177.166 176.600 -0.036 0.000 0.999 298 K CA -0.042 56.266 56.287 0.035 0.000 0.980 298 K CB 0.487 33.027 32.500 0.066 0.000 0.919 298 K HN 0.936 nan 8.250 nan 0.000 0.484 299 G N 0.917 109.641 108.800 -0.126 0.000 2.651 299 G HA2 0.348 4.311 3.960 0.004 0.000 0.260 299 G HA3 0.348 4.311 3.960 0.004 0.000 0.260 299 G C -0.476 174.466 174.900 0.070 0.000 1.216 299 G CA -0.570 44.427 45.100 -0.171 0.000 0.913 299 G HN 0.710 nan 8.290 nan 0.000 0.535 300 A N 0.619 123.555 122.820 0.194 0.000 2.483 300 A HA 0.536 4.858 4.320 0.004 0.000 0.238 300 A C -1.629 176.028 177.584 0.121 0.000 1.070 300 A CA -0.618 51.536 52.037 0.195 0.000 0.770 300 A CB -0.286 18.843 19.000 0.215 0.000 1.008 300 A HN 0.541 nan 8.150 nan 0.000 0.497 301 P HA 0.353 nan 4.420 nan 0.000 0.276 301 P C -0.305 177.037 177.300 0.070 0.000 1.252 301 P CA -0.341 62.805 63.100 0.077 0.000 0.802 301 P CB 0.314 32.052 31.700 0.063 0.000 1.035 302 T N 1.979 116.569 114.554 0.059 0.000 2.870 302 T HA 0.310 4.663 4.350 0.004 0.000 0.300 302 T C -1.583 173.128 174.700 0.019 0.000 0.989 302 T CA -0.577 61.547 62.100 0.041 0.000 1.139 302 T CB -0.800 68.081 68.868 0.022 0.000 0.920 302 T HN 0.378 nan 8.240 nan 0.000 0.537 308 Y N 0.007 120.298 120.300 -0.017 0.000 2.613 308 Y HA 0.688 5.241 4.550 0.004 0.000 0.359 308 Y C -1.307 174.579 175.900 -0.022 0.000 1.289 308 Y CA -1.484 56.601 58.100 -0.025 0.000 1.460 308 Y CB -0.258 38.188 38.460 -0.024 0.000 1.622 308 Y HN -0.050 nan 8.280 nan 0.000 0.631 309 P HA 0.283 nan 4.420 nan 0.000 0.284 309 P C -1.547 175.814 177.300 0.101 0.000 1.258 309 P CA -0.562 62.687 63.100 0.249 0.000 0.824 309 P CB 0.628 32.404 31.700 0.126 0.000 1.038 310 L N 2.015 123.297 121.223 0.098 0.000 2.416 310 L HA 0.188 4.530 4.340 0.004 0.000 0.272 310 L C 0.823 177.627 176.870 -0.109 0.000 1.161 310 L CA 0.090 54.908 54.840 -0.037 0.000 0.845 310 L CB -0.323 41.721 42.059 -0.024 0.000 1.119 310 L HN 0.370 nan 8.230 nan 0.000 0.464 311 K N 2.081 122.358 120.400 -0.205 0.000 2.219 311 K HA 0.284 4.607 4.320 0.004 0.000 0.258 311 K C 1.070 177.491 176.600 -0.298 0.000 1.008 311 K CA 0.181 56.322 56.287 -0.244 0.000 0.928 311 K CB 0.554 32.859 32.500 -0.324 0.000 0.983 311 K HN 0.713 nan 8.250 nan 0.000 0.484 312 A N 1.819 124.511 122.820 -0.214 0.000 1.908 312 A HA -0.219 4.103 4.320 0.004 0.000 0.218 312 A C 2.032 179.445 177.584 -0.286 0.000 1.181 312 A CA 1.849 53.765 52.037 -0.201 0.000 0.627 312 A CB -1.040 17.882 19.000 -0.131 0.000 0.818 312 A HN 1.000 nan 8.150 nan 0.000 0.445 313 H N -1.022 117.872 119.070 -0.294 0.000 2.456 313 H HA -0.086 4.472 4.556 0.004 0.000 0.296 313 H C 1.733 176.697 175.328 -0.607 0.000 1.079 313 H CA 1.470 57.171 56.048 -0.579 0.000 1.322 313 H CB -0.308 29.102 29.762 -0.587 0.000 1.388 313 H HN 0.626 nan 8.280 nan 0.000 0.538 314 Q N 0.962 120.345 119.800 -0.695 0.000 2.172 314 Q HA -0.020 4.323 4.340 0.004 0.000 0.200 314 Q C 2.175 178.003 176.000 -0.288 0.000 0.964 314 Q CA 0.898 56.444 55.803 -0.429 0.000 0.855 314 Q CB 0.216 28.710 28.738 -0.408 0.000 0.918 314 Q HN 0.528 nan 8.270 nan 0.000 0.444 315 K N -0.001 120.226 120.400 -0.288 0.000 2.217 315 K HA -0.054 4.269 4.320 0.004 0.000 0.202 315 K C 1.965 178.394 176.600 -0.285 0.000 1.051 315 K CA 0.765 56.909 56.287 -0.240 0.000 0.952 315 K CB 0.148 32.514 32.500 -0.224 0.000 0.736 315 K HN 0.023 nan 8.250 nan 0.000 0.453 316 V N 1.495 121.209 119.914 -0.332 0.000 2.307 316 V HA -0.219 3.903 4.120 0.004 0.000 0.245 316 V C 2.381 178.392 176.094 -0.138 0.000 1.045 316 V CA 1.995 64.108 62.300 -0.312 0.000 1.024 316 V CB -0.575 31.082 31.823 -0.277 0.000 0.651 316 V HN 0.323 nan 8.190 nan 0.000 0.449 317 A N -0.105 122.639 122.820 -0.127 0.000 1.940 317 A HA -0.203 4.119 4.320 0.004 0.000 0.219 317 A C 2.168 179.745 177.584 -0.011 0.000 1.176 317 A CA 1.974 54.020 52.037 0.016 0.000 0.631 317 A CB -0.589 18.421 19.000 0.017 0.000 0.814 317 A HN 0.528 nan 8.150 nan 0.000 0.446 318 I N -1.018 119.510 120.570 -0.071 0.000 2.315 318 I HA -0.280 3.892 4.170 0.004 0.000 0.248 318 I C 2.695 178.782 176.117 -0.050 0.000 1.117 318 I CA 1.292 62.558 61.300 -0.056 0.000 1.404 318 I CB -0.279 37.673 38.000 -0.079 0.000 1.071 318 I HN 0.369 nan 8.210 nan 0.000 0.419 319 M N -0.136 119.412 119.600 -0.087 0.000 2.086 319 M HA -0.188 4.294 4.480 0.004 0.000 0.261 319 M C 2.494 178.807 176.300 0.020 0.000 1.067 319 M CA 1.785 57.045 55.300 -0.067 0.000 1.116 319 M CB -0.420 32.073 32.600 -0.178 0.000 1.348 319 M HN 0.110 nan 8.290 nan 0.000 0.407 320 R N 0.194 120.726 120.500 0.053 0.000 2.083 320 R HA -0.152 4.191 4.340 0.004 0.000 0.237 320 R C 1.895 178.223 176.300 0.047 0.000 1.137 320 R CA 1.601 57.750 56.100 0.083 0.000 0.951 320 R CB -0.677 29.698 30.300 0.126 0.000 0.851 320 R HN 0.398 nan 8.270 nan 0.000 0.434 321 N N 0.570 119.293 118.700 0.039 0.000 2.166 321 N HA -0.096 4.646 4.740 0.004 0.000 0.186 321 N C 1.779 177.311 175.510 0.037 0.000 1.019 321 N CA 0.993 54.063 53.050 0.034 0.000 0.856 321 N CB -0.168 38.335 38.487 0.026 0.000 0.993 321 N HN 0.155 nan 8.380 nan 0.000 0.426 322 I N 1.365 121.954 120.570 0.030 0.000 2.179 322 I HA -0.202 3.971 4.170 0.004 0.000 0.242 322 I C 1.770 177.928 176.117 0.068 0.000 1.088 322 I CA 1.240 62.563 61.300 0.037 0.000 1.357 322 I CB -0.834 37.177 38.000 0.019 0.000 1.051 322 I HN 0.255 nan 8.210 nan 0.000 0.409 323 E N 0.884 121.130 120.200 0.078 0.000 2.110 323 E HA -0.222 4.130 4.350 0.004 0.000 0.193 323 E C 2.171 178.864 176.600 0.156 0.000 0.988 323 E CA 1.180 57.653 56.400 0.122 0.000 0.804 323 E CB -0.022 29.742 29.700 0.107 0.000 0.745 323 E HN 0.473 nan 8.360 nan 0.000 0.458 324 K N -0.073 120.372 120.400 0.074 0.000 2.025 324 K HA -0.072 4.250 4.320 0.004 0.000 0.207 324 K C 2.106 178.792 176.600 0.145 0.000 1.049 324 K CA 1.025 57.370 56.287 0.097 0.000 0.933 324 K CB -0.002 32.518 32.500 0.034 0.000 0.714 324 K HN 0.040 nan 8.250 nan 0.000 0.438 325 M N 0.589 120.247 119.600 0.096 0.000 2.117 325 M HA -0.127 4.355 4.480 0.004 0.000 0.262 325 M C 2.210 178.562 176.300 0.086 0.000 1.065 325 M CA 1.317 56.664 55.300 0.078 0.000 1.114 325 M CB -0.844 31.789 32.600 0.054 0.000 1.361 325 M HN 0.115 nan 8.290 nan 0.000 0.408 326 L N 0.235 121.518 121.223 0.099 0.000 2.093 326 L HA 0.001 4.344 4.340 0.004 0.000 0.208 326 L C 2.315 179.237 176.870 0.086 0.000 1.085 326 L CA 1.850 56.742 54.840 0.086 0.000 0.755 326 L CB -1.354 40.760 42.059 0.092 0.000 0.904 326 L HN 0.342 nan 8.230 nan 0.000 0.435 327 G N -1.166 107.723 108.800 0.148 0.000 2.446 327 G HA2 -0.282 3.680 3.960 0.004 0.000 0.217 327 G HA3 -0.282 3.680 3.960 0.004 0.000 0.217 327 G C 1.490 176.396 174.900 0.011 0.000 1.168 327 G CA 0.888 46.009 45.100 0.035 0.000 0.771 327 G HN 0.484 nan 8.290 nan 0.000 0.551 328 E N 0.351 120.590 120.200 0.065 0.000 2.015 328 E HA -0.013 4.340 4.350 0.004 0.000 0.191 328 E C 3.020 179.636 176.600 0.025 0.000 0.991 328 E CA 0.729 57.154 56.400 0.041 0.000 0.802 328 E CB -0.241 29.491 29.700 0.054 0.000 0.759 328 E HN 0.361 nan 8.360 nan 0.000 0.447 329 A N 1.177 124.017 122.820 0.032 0.000 1.948 329 A HA -0.184 4.138 4.320 0.004 0.000 0.220 329 A C 2.139 179.731 177.584 0.014 0.000 1.177 329 A CA 1.243 53.294 52.037 0.024 0.000 0.636 329 A CB -0.627 18.390 19.000 0.028 0.000 0.815 329 A HN 0.168 nan 8.150 nan 0.000 0.449 330 L N -1.904 119.325 121.223 0.010 0.000 2.395 330 L HA 0.108 4.451 4.340 0.004 0.000 0.218 330 L C 1.987 178.849 176.870 -0.014 0.000 1.130 330 L CA 0.661 55.501 54.840 -0.001 0.000 0.826 330 L CB -0.359 41.698 42.059 -0.003 0.000 0.941 330 L HN 0.627 nan 8.230 nan 0.000 0.451 331 G N 0.974 109.763 108.800 -0.018 0.000 2.205 331 G HA2 -0.346 3.616 3.960 0.004 0.000 0.261 331 G HA3 -0.346 3.616 3.960 0.004 0.000 0.261 331 G C 0.109 174.979 174.900 -0.049 0.000 0.980 331 G CA 0.438 45.523 45.100 -0.025 0.000 0.632 331 G HN 0.541 nan 8.290 nan 0.000 0.533 332 N N -0.874 117.784 118.700 -0.071 0.000 2.600 332 N HA 0.527 5.269 4.740 0.004 0.000 0.272 332 N C -1.797 173.620 175.510 -0.156 0.000 1.095 332 N CA -1.096 51.889 53.050 -0.108 0.000 0.993 332 N CB 1.458 39.894 38.487 -0.085 0.000 1.603 332 N HN -0.148 nan 8.380 nan 0.000 0.526 333 P HA -0.151 nan 4.420 nan 0.000 0.218 333 P C 0.745 177.925 177.300 -0.199 0.000 1.146 333 P CA 1.323 64.193 63.100 -0.383 0.000 0.813 333 P CB 0.321 31.739 31.700 -0.468 0.000 0.778 334 Q N -0.693 118.988 119.800 -0.198 0.000 2.291 334 Q HA -0.122 4.220 4.340 0.004 0.000 0.205 334 Q C 1.768 177.727 176.000 -0.067 0.000 0.970 334 Q CA 1.067 56.775 55.803 -0.158 0.000 0.876 334 Q CB -0.381 28.252 28.738 -0.175 0.000 0.935 334 Q HN 0.401 nan 8.270 nan 0.000 0.455 335 E N -0.831 119.335 120.200 -0.056 0.000 2.481 335 E HA -0.061 4.291 4.350 0.004 0.000 0.195 335 E C 1.537 178.146 176.600 0.014 0.000 1.047 335 E CA 0.124 56.514 56.400 -0.017 0.000 0.867 335 E CB 0.350 30.039 29.700 -0.019 0.000 0.858 335 E HN 0.147 nan 8.360 nan 0.000 0.513 336 V N 0.805 120.735 119.914 0.027 0.000 2.255 336 V HA -0.256 3.867 4.120 0.004 0.000 0.247 336 V C 2.354 178.501 176.094 0.089 0.000 1.051 336 V CA 2.189 64.534 62.300 0.076 0.000 1.018 336 V CB -0.999 30.907 31.823 0.139 0.000 0.641 336 V HN 0.422 nan 8.190 nan 0.000 0.445 337 G N 0.591 109.450 108.800 0.098 0.000 2.459 337 G HA2 -0.200 3.762 3.960 0.004 0.000 0.217 337 G HA3 -0.200 3.762 3.960 0.004 0.000 0.217 337 G C -0.176 174.769 174.900 0.074 0.000 1.183 337 G CA 1.215 46.375 45.100 0.100 0.000 0.776 337 G HN 0.529 nan 8.290 nan 0.000 0.552 338 P HA -0.054 nan 4.420 nan 0.000 0.218 338 P C 1.929 179.257 177.300 0.047 0.000 1.148 338 P CA 0.452 63.579 63.100 0.045 0.000 0.822 338 P CB -0.037 31.681 31.700 0.030 0.000 0.784 339 L N -1.343 119.908 121.223 0.047 0.000 2.056 339 L HA -0.092 4.251 4.340 0.004 0.000 0.207 339 L C 2.223 179.128 176.870 0.057 0.000 1.078 339 L CA 1.585 56.453 54.840 0.048 0.000 0.749 339 L CB -1.036 41.050 42.059 0.045 0.000 0.901 339 L HN -0.126 nan 8.230 nan 0.000 0.433 340 L N -0.766 120.496 121.223 0.065 0.000 2.056 340 L HA -0.198 4.145 4.340 0.004 0.000 0.207 340 L C 2.339 179.252 176.870 0.072 0.000 1.078 340 L CA 1.033 55.913 54.840 0.068 0.000 0.749 340 L CB -0.740 41.366 42.059 0.078 0.000 0.901 340 L HN 0.361 nan 8.230 nan 0.000 0.433 341 N N -0.514 118.229 118.700 0.072 0.000 2.069 341 N HA -0.167 4.576 4.740 0.004 0.000 0.191 341 N C 1.797 177.348 175.510 0.069 0.000 1.031 341 N CA 2.012 55.105 53.050 0.070 0.000 0.852 341 N CB -0.355 38.170 38.487 0.063 0.000 1.018 341 N HN 0.293 nan 8.380 nan 0.000 0.423 342 T N 1.912 116.502 114.554 0.061 0.000 2.720 342 T HA -0.110 4.242 4.350 0.004 0.000 0.268 342 T C 1.337 176.080 174.700 0.072 0.000 1.037 342 T CA 0.722 62.856 62.100 0.056 0.000 1.144 342 T CB 0.051 68.947 68.868 0.047 0.000 0.864 342 T HN 0.235 nan 8.240 nan 0.000 0.444 343 M N 0.599 120.249 119.600 0.083 0.000 0.000 343 M HA 0.490 4.972 4.480 0.004 0.000 0.000 343 M C -0.210 176.199 176.300 0.181 0.000 0.000 343 M CA 0.676 56.045 55.300 0.116 0.000 0.000 343 M CB 0.026 32.681 32.600 0.092 0.000 0.000 343 M HN 0.483 nan 8.290 nan 0.000 0.000 344 I N -0.889 nan 120.570 nan 0.000 0.000 344 I HA 0.408 4.581 4.170 0.004 0.000 0.000 344 I C -1.540 nan 176.117 nan 0.000 0.000 344 I CA -1.142 60.277 61.300 0.199 0.000 0.000 344 I CB 1.245 39.355 38.000 0.184 0.000 0.000 344 I HN 0.458 nan 8.210 nan 0.000 0.000 345 K N 2.324 122.785 120.400 0.102 0.000 0.000 345 K HA 0.461 4.784 4.320 0.004 0.000 0.000 345 K C -0.079 176.544 176.600 0.039 0.000 0.000 345 K CA 0.046 56.371 56.287 0.063 0.000 0.000 345 K CB 1.623 34.153 32.500 0.050 0.000 0.000 345 K HN 1.998 nan 8.250 nan 0.000 0.000 346 G N 2.598 111.414 108.800 0.027 0.000 2.212 346 G HA2 -0.343 3.619 3.960 0.004 0.000 0.267 346 G HA3 -0.343 3.619 3.960 0.004 0.000 0.267 346 G C 0.698 175.577 174.900 -0.034 0.000 1.002 346 G CA 1.103 46.203 45.100 0.001 0.000 0.729 346 G HN 0.629 nan 8.290 nan 0.000 0.517 347 R N -2.554 117.917 120.500 -0.049 0.000 2.437 347 R HA 0.224 4.567 4.340 0.004 0.000 0.184 347 R C 1.140 177.229 176.300 -0.352 0.000 0.850 347 R CA 0.743 56.733 56.100 -0.184 0.000 1.073 347 R CB 0.362 30.585 30.300 -0.129 0.000 1.336 347 R HN 0.416 nan 8.270 nan 0.000 0.640 348 Y N 0.854 121.162 120.300 0.014 0.000 2.563 348 Y HA 0.197 4.749 4.550 0.004 0.000 0.250 348 Y C 0.331 176.240 175.900 0.016 0.000 1.126 348 Y CA -0.847 57.261 58.100 0.013 0.000 1.231 348 Y CB 0.510 38.979 38.460 0.015 0.000 1.288 348 Y HN 0.129 nan 8.280 nan 0.000 0.537 349 N N 0.000 118.774 118.700 0.124 0.000 1.763 349 N HA 0.000 4.742 4.740 0.004 0.000 0.220 349 N CA 0.000 53.103 53.050 0.088 0.000 0.885 349 N CB 0.000 38.541 38.487 0.089 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667