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 3lls_1_A DATA FIRST_RESID 29 DATA SEQUENCE PQPETLRRYR AGEPPLTGSL LIGGAGRVVE PLRAALEKDY DLVGNXXXXX DATA SEQUENCE XXDSFGGLVF DATGITEPAG LKGLHEFFTP VLRNLGRCGR VVVVGGTPEA DATA SEQUENCE AASTNERIAQ RALEGFTRSL GKELRRGATT ALVYLSPDAK PAATGLESTM DATA SEQUENCE RFLLSAKSAY VDGQVFSVGA DDSTPPADWE KPLDGKVAIV TGAARGIGAT DATA SEQUENCE IAEVFARDGA HVVAIDVESA AENLAETASK VGGTALWLDV TADDAVDKIS DATA SEQUENCE EHLRDHHGGK ADILVNNAGI TRDKLLANMD DARWDAVLAV NLLAPLRLTE DATA SEQUENCE GLVGNGSIGE GGRVIGLSSI AGIAGNRGQT NYATTKAGMI GITQALAPGL DATA SEQUENCE AAKGITINAV APGFIEXXXX XXXXXXXXXX XRRLNSLLQG GQPVDVAEAI DATA SEQUENCE AYFASPASNA VTGNVIRVCG QAMIGA 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.296 177.300 -0.007 0.000 1.155 29 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 29 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 30 Q N 2.248 122.045 119.800 -0.005 0.000 2.221 30 Q HA 0.730 5.070 4.340 0.000 0.000 0.242 30 Q C -2.154 173.847 176.000 0.002 0.000 0.940 30 Q CA -1.159 54.642 55.803 -0.003 0.000 0.896 30 Q CB -0.381 28.356 28.738 -0.003 0.000 1.226 30 Q HN 0.491 nan 8.270 nan 0.000 0.463 31 P HA 0.268 nan 4.420 nan 0.000 0.271 31 P C -0.777 176.533 177.300 0.017 0.000 1.216 31 P CA -0.310 62.799 63.100 0.015 0.000 0.771 31 P CB 0.884 32.596 31.700 0.020 0.000 0.864 32 E N 1.175 121.388 120.200 0.022 0.000 2.398 32 E HA 0.115 4.465 4.350 0.000 0.000 0.263 32 E C -0.432 176.185 176.600 0.029 0.000 1.046 32 E CA 0.044 56.458 56.400 0.023 0.000 0.908 32 E CB 0.246 29.961 29.700 0.025 0.000 0.963 32 E HN 0.292 nan 8.360 nan 0.000 0.431 33 T N 4.748 119.316 114.554 0.023 0.000 2.752 33 T HA 0.198 4.548 4.350 0.000 0.000 0.295 33 T C -0.030 174.689 174.700 0.031 0.000 0.923 33 T CA -0.307 61.807 62.100 0.023 0.000 1.112 33 T CB -0.054 68.823 68.868 0.015 0.000 0.884 33 T HN 0.309 nan 8.240 nan 0.000 0.525 34 L N 3.889 125.137 121.223 0.042 0.000 2.410 34 L HA 0.296 4.636 4.340 0.000 0.000 0.273 34 L C 1.142 178.039 176.870 0.045 0.000 1.144 34 L CA -0.511 54.362 54.840 0.055 0.000 0.863 34 L CB 0.280 42.389 42.059 0.083 0.000 1.140 34 L HN 0.522 nan 8.230 nan 0.000 0.463 35 R N 4.074 124.599 120.500 0.042 0.000 2.484 35 R HA 0.129 4.469 4.340 0.000 0.000 0.293 35 R C -0.382 175.951 176.300 0.055 0.000 1.023 35 R CA 0.280 56.402 56.100 0.037 0.000 1.037 35 R CB 0.391 30.709 30.300 0.031 0.000 0.951 35 R HN 0.596 nan 8.270 nan 0.000 0.418 36 R N 2.717 123.251 120.500 0.057 0.000 2.919 36 R HA 0.160 4.500 4.340 0.000 0.000 0.260 36 R C -1.072 175.296 176.300 0.114 0.000 1.067 36 R CA -1.093 55.065 56.100 0.095 0.000 1.003 36 R CB 0.978 31.333 30.300 0.092 0.000 1.192 36 R HN 0.523 nan 8.270 nan 0.000 0.488 37 Y N 0.965 121.291 120.300 0.044 0.000 2.620 37 Y HA 0.216 4.766 4.550 0.000 0.000 0.330 37 Y C -0.139 175.783 175.900 0.036 0.000 1.186 37 Y CA 0.499 58.626 58.100 0.045 0.000 1.467 37 Y CB 0.389 38.891 38.460 0.070 0.000 1.262 37 Y HN 0.627 nan 8.280 nan 0.000 0.550 38 R N 4.155 124.240 120.500 -0.692 0.000 2.574 38 R HA 0.798 5.138 4.340 0.000 0.000 0.288 38 R C -0.755 174.989 176.300 -0.927 0.000 1.004 38 R CA -0.487 55.260 56.100 -0.590 0.000 0.895 38 R CB 0.370 30.517 30.300 -0.254 0.000 1.191 38 R HN 1.242 nan 8.270 nan 0.000 0.444 39 A N 0.329 122.758 122.820 -0.652 0.000 2.540 39 A HA 0.501 4.822 4.320 0.000 0.000 0.239 39 A C 1.747 179.208 177.584 -0.205 0.000 1.061 39 A CA 1.207 53.036 52.037 -0.347 0.000 0.758 39 A CB -0.378 18.593 19.000 -0.048 0.000 0.991 39 A HN 2.679 nan 8.150 nan 0.000 0.502 40 G N 1.032 109.765 108.800 -0.111 0.000 2.253 40 G HA2 -0.233 3.727 3.960 0.000 0.000 0.251 40 G HA3 -0.233 3.727 3.960 0.000 0.000 0.251 40 G C 0.275 175.126 174.900 -0.081 0.000 0.998 40 G CA 0.718 45.781 45.100 -0.063 0.000 0.621 40 G HN 1.014 nan 8.290 nan 0.000 0.524 41 E N 2.282 122.401 120.200 -0.134 0.000 2.366 41 E HA 0.526 4.877 4.350 0.000 0.000 0.266 41 E C -1.630 174.914 176.600 -0.093 0.000 1.051 41 E CA -1.644 54.687 56.400 -0.115 0.000 0.884 41 E CB 0.623 30.233 29.700 -0.151 0.000 1.006 41 E HN 0.262 nan 8.360 nan 0.000 0.417 42 P HA 0.033 nan 4.420 nan 0.000 0.269 42 P C -2.173 175.064 177.300 -0.105 0.000 1.209 42 P CA -0.957 62.080 63.100 -0.105 0.000 0.776 42 P CB 0.216 31.865 31.700 -0.084 0.000 0.876 43 P HA -0.009 nan 4.420 nan 0.000 0.218 43 P C 0.355 177.643 177.300 -0.020 0.000 1.152 43 P CA 1.290 64.320 63.100 -0.116 0.000 0.826 43 P CB 0.371 31.884 31.700 -0.312 0.000 0.790 44 L N -0.463 120.749 121.223 -0.018 0.000 2.334 44 L HA 0.325 4.665 4.340 0.000 0.000 0.272 44 L C 1.654 178.539 176.870 0.025 0.000 1.020 44 L CA -0.460 54.416 54.840 0.060 0.000 0.812 44 L CB 1.523 43.675 42.059 0.153 0.000 1.264 44 L HN -0.189 nan 8.230 nan 0.000 0.439 45 T N -2.646 111.928 114.554 0.033 0.000 3.088 45 T HA 0.188 4.538 4.350 0.000 0.000 0.259 45 T C 0.666 175.382 174.700 0.027 0.000 1.122 45 T CA 0.351 62.462 62.100 0.018 0.000 1.095 45 T CB 0.155 69.031 68.868 0.014 0.000 0.930 45 T HN 0.709 nan 8.240 nan 0.000 0.508 46 G N 1.134 109.968 108.800 0.056 0.000 3.222 46 G HA2 0.560 4.520 3.960 0.000 0.000 0.263 46 G HA3 0.560 4.520 3.960 0.000 0.000 0.263 46 G C -0.606 174.363 174.900 0.115 0.000 1.312 46 G CA -0.391 44.748 45.100 0.065 0.000 0.934 46 G HN 0.419 nan 8.290 nan 0.000 0.577 47 S N -1.365 114.423 115.700 0.147 0.000 2.632 47 S HA 0.617 5.087 4.470 0.000 0.000 0.267 47 S C -0.559 174.197 174.600 0.261 0.000 1.276 47 S CA -0.435 57.884 58.200 0.198 0.000 0.998 47 S CB 1.520 64.847 63.200 0.212 0.000 0.953 47 S HN 0.889 nan 8.310 nan 0.000 0.547 48 L N 1.699 123.044 121.223 0.205 0.000 2.305 48 L HA 0.647 4.987 4.340 0.000 0.000 0.284 48 L C -1.175 175.731 176.870 0.059 0.000 1.013 48 L CA -0.897 54.017 54.840 0.123 0.000 0.819 48 L CB 1.303 43.400 42.059 0.062 0.000 1.227 48 L HN 0.791 nan 8.230 nan 0.000 0.417 49 L N 6.831 128.026 121.223 -0.046 0.000 2.265 49 L HA 0.577 4.917 4.340 0.000 0.000 0.289 49 L C -0.874 175.978 176.870 -0.030 0.000 1.033 49 L CA 0.093 54.859 54.840 -0.124 0.000 0.814 49 L CB 0.805 42.554 42.059 -0.516 0.000 1.203 49 L HN 0.544 nan 8.230 nan 0.000 0.423 50 I N 5.599 126.140 120.570 -0.048 0.000 2.355 50 I HA 0.613 4.783 4.170 0.000 0.000 0.288 50 I C 0.603 176.612 176.117 -0.180 0.000 0.999 50 I CA -0.243 60.982 61.300 -0.124 0.000 1.163 50 I CB 1.312 39.226 38.000 -0.143 0.000 1.316 50 I HN 0.736 nan 8.210 nan 0.000 0.454 51 G N 3.190 111.728 108.800 -0.437 0.000 3.211 51 G HA2 0.867 4.827 3.960 0.000 0.000 0.262 51 G HA3 0.867 4.827 3.960 0.000 0.000 0.262 51 G C -0.334 174.104 174.900 -0.770 0.000 1.352 51 G CA -0.484 44.296 45.100 -0.534 0.000 1.004 51 G HN 0.958 nan 8.290 nan 0.000 0.559 52 G N -1.957 106.441 108.800 -0.670 0.000 2.549 52 G HA2 0.514 4.474 3.960 0.000 0.000 0.404 52 G HA3 0.514 4.474 3.960 0.000 0.000 0.404 52 G C -0.382 174.207 174.900 -0.519 0.000 1.292 52 G CA 0.216 44.743 45.100 -0.955 0.000 0.935 52 G HN 2.274 nan 8.290 nan 0.000 0.512 53 A N -0.841 121.687 122.820 -0.486 0.000 2.459 53 A HA 1.257 5.577 4.320 0.000 0.000 0.296 53 A C 0.650 178.086 177.584 -0.248 0.000 1.039 53 A CA 1.200 53.078 52.037 -0.265 0.000 0.698 53 A CB 1.251 20.155 19.000 -0.160 0.000 1.261 53 A HN 3.033 nan 8.150 nan 0.000 0.405 54 G N 1.195 109.887 108.800 -0.181 0.000 2.302 54 G HA2 0.234 4.194 3.960 0.000 0.000 0.264 54 G HA3 0.234 4.194 3.960 0.000 0.000 0.264 54 G C 0.097 174.923 174.900 -0.124 0.000 1.335 54 G CA -0.035 44.979 45.100 -0.143 0.000 0.982 54 G HN 1.429 nan 8.290 nan 0.000 0.473 55 R N -0.452 119.987 120.500 -0.102 0.000 2.334 55 R HA 0.459 4.799 4.340 0.000 0.000 0.216 55 R C 1.003 177.254 176.300 -0.082 0.000 0.905 55 R CA 0.805 56.859 56.100 -0.077 0.000 1.064 55 R CB 0.348 30.617 30.300 -0.052 0.000 1.046 55 R HN 0.299 nan 8.270 nan 0.000 0.508 56 V N 0.141 119.989 119.914 -0.111 0.000 3.212 56 V HA -0.042 4.078 4.120 0.000 0.000 0.244 56 V C 2.046 178.061 176.094 -0.131 0.000 1.151 56 V CA 0.504 62.737 62.300 -0.110 0.000 1.119 56 V CB 0.980 32.733 31.823 -0.117 0.000 0.838 56 V HN 0.181 nan 8.190 nan 0.000 0.470 57 V N 0.517 120.332 119.914 -0.165 0.000 2.287 57 V HA -0.306 3.814 4.120 0.000 0.000 0.248 57 V C 2.350 178.368 176.094 -0.126 0.000 1.053 57 V CA 2.997 65.192 62.300 -0.176 0.000 1.027 57 V CB 0.038 31.731 31.823 -0.217 0.000 0.646 57 V HN 0.743 nan 8.190 nan 0.000 0.447 58 E N 0.048 120.187 120.200 -0.102 0.000 2.031 58 E HA -0.143 4.207 4.350 0.000 0.000 0.193 58 E C -0.128 176.434 176.600 -0.064 0.000 0.994 58 E CA 1.644 57.999 56.400 -0.075 0.000 0.800 58 E CB -0.720 28.944 29.700 -0.061 0.000 0.752 58 E HN 0.590 nan 8.360 nan 0.000 0.447 59 P HA -0.148 nan 4.420 nan 0.000 0.217 59 P C 1.644 178.908 177.300 -0.059 0.000 1.150 59 P CA 0.828 63.900 63.100 -0.047 0.000 0.832 59 P CB -0.014 31.662 31.700 -0.039 0.000 0.787 60 L N 0.118 121.290 121.223 -0.085 0.000 2.056 60 L HA -0.064 4.277 4.340 0.000 0.000 0.207 60 L C 2.796 179.600 176.870 -0.111 0.000 1.078 60 L CA 1.712 56.486 54.840 -0.111 0.000 0.749 60 L CB -0.983 40.993 42.059 -0.138 0.000 0.901 60 L HN -0.225 nan 8.230 nan 0.000 0.433 61 R N -0.845 119.597 120.500 -0.096 0.000 2.080 61 R HA -0.179 4.161 4.340 0.000 0.000 0.236 61 R C 2.254 178.527 176.300 -0.044 0.000 1.137 61 R CA 1.469 57.525 56.100 -0.073 0.000 0.943 61 R CB -0.772 29.491 30.300 -0.062 0.000 0.846 61 R HN 0.499 nan 8.270 nan 0.000 0.431 62 A N 1.249 124.047 122.820 -0.036 0.000 1.892 62 A HA -0.210 4.110 4.320 0.000 0.000 0.218 62 A C 2.379 179.960 177.584 -0.005 0.000 1.188 62 A CA 2.046 54.074 52.037 -0.015 0.000 0.631 62 A CB -0.826 18.167 19.000 -0.013 0.000 0.822 62 A HN 0.452 nan 8.150 nan 0.000 0.447 63 A N -0.956 121.853 122.820 -0.019 0.000 1.969 63 A HA 0.122 4.442 4.320 0.000 0.000 0.218 63 A C 1.987 179.565 177.584 -0.010 0.000 1.169 63 A CA 1.425 53.456 52.037 -0.009 0.000 0.635 63 A CB -0.377 18.604 19.000 -0.031 0.000 0.810 63 A HN 0.480 nan 8.150 nan 0.000 0.445 64 L N -1.502 119.698 121.223 -0.039 0.000 2.590 64 L HA 0.104 4.444 4.340 0.000 0.000 0.227 64 L C 2.120 179.056 176.870 0.110 0.000 1.099 64 L CA 0.532 55.371 54.840 -0.003 0.000 0.872 64 L CB -0.237 41.664 42.059 -0.264 0.000 1.088 64 L HN 0.497 nan 8.230 nan 0.000 0.479 65 E N 1.903 122.136 120.200 0.054 0.000 2.130 65 E HA -0.305 4.045 4.350 0.000 0.000 0.196 65 E C 2.362 179.011 176.600 0.082 0.000 0.998 65 E CA 2.389 58.826 56.400 0.061 0.000 0.806 65 E CB 0.215 29.936 29.700 0.034 0.000 0.738 65 E HN 0.469 nan 8.360 nan 0.000 0.459 66 K N 0.450 120.899 120.400 0.082 0.000 2.067 66 K HA -0.073 4.248 4.320 0.000 0.000 0.203 66 K C 1.672 178.304 176.600 0.054 0.000 1.048 66 K CA 1.496 57.822 56.287 0.064 0.000 0.954 66 K CB -0.518 32.018 32.500 0.060 0.000 0.737 66 K HN 0.103 nan 8.250 nan 0.000 0.444 67 D N -1.360 119.081 120.400 0.068 0.000 2.323 67 D HA 0.124 4.764 4.640 0.000 0.000 0.209 67 D C -0.383 175.777 176.300 -0.234 0.000 0.973 67 D CA 0.531 54.491 54.000 -0.066 0.000 0.874 67 D CB 0.073 40.808 40.800 -0.108 0.000 0.930 67 D HN 0.553 nan 8.370 nan 0.000 0.521 68 Y N -0.147 120.143 120.300 -0.017 0.000 2.562 68 Y HA 0.309 4.859 4.550 0.000 0.000 0.343 68 Y C -0.063 175.840 175.900 0.006 0.000 1.025 68 Y CA -1.516 56.579 58.100 -0.009 0.000 1.082 68 Y CB 1.271 39.718 38.460 -0.022 0.000 1.264 68 Y HN -0.368 nan 8.280 nan 0.000 0.478 69 D N 2.060 122.566 120.400 0.177 0.000 2.479 69 D HA 0.247 4.887 4.640 0.000 0.000 0.218 69 D C -1.035 175.340 176.300 0.126 0.000 1.131 69 D CA -0.001 54.067 54.000 0.114 0.000 0.916 69 D CB -0.021 40.830 40.800 0.084 0.000 1.022 69 D HN 0.415 nan 8.370 nan 0.000 0.515 70 L N 3.556 124.840 121.223 0.102 0.000 2.331 70 L HA 0.391 4.731 4.340 0.000 0.000 0.278 70 L C 0.221 177.139 176.870 0.081 0.000 1.106 70 L CA -0.646 54.241 54.840 0.078 0.000 0.824 70 L CB 1.095 43.180 42.059 0.043 0.000 1.142 70 L HN 0.240 nan 8.230 nan 0.000 0.443 71 V N 0.110 120.082 119.914 0.097 0.000 3.040 71 V HA 1.065 5.186 4.120 0.000 0.000 0.312 71 V C -0.168 175.981 176.094 0.092 0.000 1.115 71 V CA -0.468 61.901 62.300 0.116 0.000 0.998 71 V CB 1.709 33.653 31.823 0.202 0.000 1.042 71 V HN 0.833 nan 8.190 nan 0.000 0.433 72 G N 0.931 109.783 108.800 0.087 0.000 2.608 72 G HA2 0.522 4.483 3.960 0.000 0.000 0.291 72 G HA3 0.522 4.483 3.960 0.000 0.000 0.291 72 G C -1.505 173.435 174.900 0.066 0.000 1.425 72 G CA -0.490 44.648 45.100 0.063 0.000 0.787 72 G HN 1.143 nan 8.290 nan 0.000 0.484 82 S N -0.764 114.813 115.700 -0.205 0.000 2.603 82 S HA 0.664 5.134 4.470 0.000 0.000 0.268 82 S C -0.453 174.022 174.600 -0.208 0.000 1.317 82 S CA -0.312 57.734 58.200 -0.256 0.000 1.012 82 S CB 0.122 63.262 63.200 -0.101 0.000 0.926 82 S HN 0.396 nan 8.310 nan 0.000 0.539 83 F N 1.661 121.622 119.950 0.019 0.000 2.445 83 F HA 0.347 4.874 4.527 0.000 0.000 0.359 83 F C 1.479 177.305 175.800 0.042 0.000 1.101 83 F CA -1.054 56.966 58.000 0.033 0.000 1.177 83 F CB 0.155 39.175 39.000 0.033 0.000 1.110 83 F HN 0.745 nan 8.300 nan 0.000 0.522 84 G N 2.228 111.171 108.800 0.238 0.000 2.430 84 G HA2 0.290 4.250 3.960 0.000 0.000 0.216 84 G HA3 0.290 4.250 3.960 0.000 0.000 0.216 84 G C 0.586 175.581 174.900 0.158 0.000 1.146 84 G CA 0.578 45.776 45.100 0.163 0.000 0.793 84 G HN 0.908 nan 8.290 nan 0.000 0.537 85 G N -0.755 108.147 108.800 0.171 0.000 2.682 85 G HA2 0.567 4.527 3.960 0.000 0.000 0.300 85 G HA3 0.567 4.527 3.960 0.000 0.000 0.300 85 G C -1.561 173.394 174.900 0.092 0.000 1.391 85 G CA -0.721 44.447 45.100 0.114 0.000 0.990 85 G HN 0.167 nan 8.290 nan 0.000 0.501 86 L N 1.637 122.936 121.223 0.127 0.000 2.349 86 L HA 0.585 4.925 4.340 0.000 0.000 0.278 86 L C -0.580 176.438 176.870 0.246 0.000 0.996 86 L CA -1.019 53.923 54.840 0.170 0.000 0.825 86 L CB 2.195 44.416 42.059 0.270 0.000 1.243 86 L HN 0.211 nan 8.230 nan 0.000 0.412 87 V N 3.352 123.341 119.914 0.126 0.000 2.487 87 V HA 0.421 4.541 4.120 0.000 0.000 0.298 87 V C -0.924 175.081 176.094 -0.149 0.000 1.028 87 V CA -0.526 61.796 62.300 0.038 0.000 0.860 87 V CB 2.091 33.868 31.823 -0.075 0.000 0.991 87 V HN 0.488 nan 8.190 nan 0.000 0.427 88 F N 3.739 123.528 119.950 -0.268 0.000 2.427 88 F HA 0.514 5.041 4.527 0.000 0.000 0.348 88 F C 0.030 175.653 175.800 -0.294 0.000 1.125 88 F CA -0.607 57.054 58.000 -0.564 0.000 0.989 88 F CB 1.296 39.999 39.000 -0.495 0.000 1.165 88 F HN 0.528 nan 8.300 nan 0.000 0.442 89 D N 5.012 124.857 120.400 -0.926 0.000 2.338 89 D HA 0.255 4.896 4.640 0.000 0.000 0.255 89 D C 0.418 176.100 176.300 -1.030 0.000 1.237 89 D CA 0.309 53.883 54.000 -0.711 0.000 0.883 89 D CB 1.542 42.025 40.800 -0.528 0.000 1.087 89 D HN 0.676 nan 8.370 nan 0.000 0.485 90 A N 2.840 125.374 122.820 -0.477 0.000 2.348 90 A HA 0.025 4.345 4.320 0.000 0.000 0.224 90 A C 1.828 179.364 177.584 -0.080 0.000 1.227 90 A CA 0.467 52.413 52.037 -0.152 0.000 0.885 90 A CB -0.276 18.842 19.000 0.196 0.000 0.933 90 A HN 0.592 nan 8.150 nan 0.000 0.506 91 T N -3.264 111.217 114.554 -0.121 0.000 2.915 91 T HA -0.017 4.334 4.350 0.000 0.000 0.269 91 T C 1.684 176.351 174.700 -0.054 0.000 1.071 91 T CA 1.426 63.496 62.100 -0.050 0.000 1.132 91 T CB -0.413 68.422 68.868 -0.055 0.000 0.878 91 T HN 0.338 nan 8.240 nan 0.000 0.479 92 G N 0.912 109.653 108.800 -0.098 0.000 2.744 92 G HA2 0.252 4.212 3.960 0.000 0.000 0.211 92 G HA3 0.252 4.212 3.960 0.000 0.000 0.211 92 G C 0.496 175.376 174.900 -0.034 0.000 1.143 92 G CA -0.373 44.684 45.100 -0.071 0.000 0.788 92 G HN 0.581 nan 8.290 nan 0.000 0.534 93 I N 2.195 122.758 120.570 -0.011 0.000 2.379 93 I HA 0.136 4.307 4.170 0.000 0.000 0.290 93 I C 1.352 177.481 176.117 0.021 0.000 1.063 93 I CA 0.068 61.383 61.300 0.024 0.000 1.351 93 I CB 1.399 39.437 38.000 0.064 0.000 1.410 93 I HN 0.061 nan 8.210 nan 0.000 0.505 94 T N 1.302 115.865 114.554 0.014 0.000 3.084 94 T HA 0.273 4.623 4.350 0.000 0.000 0.270 94 T C 0.099 174.805 174.700 0.011 0.000 1.008 94 T CA -0.411 61.695 62.100 0.009 0.000 0.900 94 T CB -0.094 68.774 68.868 0.001 0.000 1.084 94 T HN 0.701 nan 8.240 nan 0.000 0.538 95 E N -0.161 120.049 120.200 0.016 0.000 2.412 95 E HA 0.414 4.764 4.350 0.000 0.000 0.279 95 E C -2.795 173.817 176.600 0.021 0.000 0.984 95 E CA -2.332 54.077 56.400 0.015 0.000 0.788 95 E CB 1.135 30.842 29.700 0.011 0.000 1.277 95 E HN -0.243 nan 8.360 nan 0.000 0.455 96 P HA -0.221 nan 4.420 nan 0.000 0.217 96 P C 1.265 178.578 177.300 0.023 0.000 1.148 96 P CA 2.430 65.543 63.100 0.022 0.000 0.828 96 P CB -0.002 31.709 31.700 0.018 0.000 0.783 97 A N -0.006 122.827 122.820 0.020 0.000 1.927 97 A HA -0.172 4.148 4.320 0.000 0.000 0.220 97 A C 2.435 180.036 177.584 0.028 0.000 1.185 97 A CA 2.196 54.246 52.037 0.022 0.000 0.639 97 A CB -1.911 17.100 19.000 0.019 0.000 0.820 97 A HN 0.314 nan 8.150 nan 0.000 0.451 98 G N -0.749 108.069 108.800 0.030 0.000 2.598 98 G HA2 0.027 3.987 3.960 0.000 0.000 0.215 98 G HA3 0.027 3.987 3.960 0.000 0.000 0.215 98 G C 1.333 176.261 174.900 0.047 0.000 1.131 98 G CA 0.619 45.743 45.100 0.040 0.000 0.785 98 G HN 0.463 nan 8.290 nan 0.000 0.539 99 L N 0.283 121.524 121.223 0.031 0.000 2.263 99 L HA -0.121 4.219 4.340 0.000 0.000 0.216 99 L C 3.413 180.278 176.870 -0.008 0.000 1.111 99 L CA 1.451 56.293 54.840 0.004 0.000 0.773 99 L CB -0.542 41.517 42.059 0.000 0.000 0.906 99 L HN 0.382 nan 8.230 nan 0.000 0.439 100 K N 0.740 121.159 120.400 0.033 0.000 2.144 100 K HA -0.217 4.103 4.320 0.000 0.000 0.209 100 K C 2.084 178.713 176.600 0.048 0.000 1.047 100 K CA 1.783 58.111 56.287 0.068 0.000 0.927 100 K CB -2.031 30.514 32.500 0.075 0.000 0.716 100 K HN 0.556 nan 8.250 nan 0.000 0.454 101 G N 0.779 109.602 108.800 0.039 0.000 2.469 101 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 101 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 101 G C 1.783 176.542 174.900 -0.234 0.000 1.136 101 G CA 1.060 46.194 45.100 0.057 0.000 0.759 101 G HN 0.496 nan 8.290 nan 0.000 0.562 102 L N -0.360 120.615 121.223 -0.413 0.000 2.012 102 L HA -0.144 4.196 4.340 0.000 0.000 0.210 102 L C 2.673 179.470 176.870 -0.122 0.000 1.073 102 L CA 1.690 56.120 54.840 -0.684 0.000 0.748 102 L CB -0.549 40.936 42.059 -0.957 0.000 0.891 102 L HN 0.343 nan 8.230 nan 0.000 0.431 103 H N 0.393 119.417 119.070 -0.077 0.000 2.299 103 H HA -0.155 4.401 4.556 0.000 0.000 0.302 103 H C 2.078 177.434 175.328 0.047 0.000 1.078 103 H CA 1.897 57.987 56.048 0.071 0.000 1.323 103 H CB -0.049 29.745 29.762 0.054 0.000 1.381 103 H HN 0.285 nan 8.280 nan 0.000 0.498 104 E N -0.972 119.092 120.200 -0.227 0.000 2.118 104 E HA -0.187 4.163 4.350 0.000 0.000 0.195 104 E C 1.895 178.413 176.600 -0.136 0.000 0.992 104 E CA 1.221 57.477 56.400 -0.241 0.000 0.804 104 E CB -0.260 29.387 29.700 -0.088 0.000 0.741 104 E HN 0.459 nan 8.360 nan 0.000 0.458 105 F N 0.056 119.843 119.950 -0.272 0.000 2.149 105 F HA -0.088 4.439 4.527 0.000 0.000 0.294 105 F C 1.749 177.328 175.800 -0.368 0.000 1.095 105 F CA 1.174 58.961 58.000 -0.354 0.000 1.276 105 F CB -0.151 38.529 39.000 -0.533 0.000 1.023 105 F HN -0.119 nan 8.300 nan 0.000 0.480 106 F N 0.264 120.117 119.950 -0.161 0.000 2.234 106 F HA -0.061 4.466 4.527 0.000 0.000 0.296 106 F C 2.553 178.277 175.800 -0.127 0.000 1.089 106 F CA 1.614 59.525 58.000 -0.149 0.000 1.343 106 F CB -1.300 37.779 39.000 0.132 0.000 1.040 106 F HN -0.162 nan 8.300 nan 0.000 0.498 107 T N 0.950 115.561 114.554 0.094 0.000 2.684 107 T HA -0.112 4.238 4.350 0.000 0.000 0.267 107 T C -0.432 174.267 174.700 -0.002 0.000 1.036 107 T CA 1.581 63.728 62.100 0.077 0.000 1.148 107 T CB -1.258 67.663 68.868 0.088 0.000 0.863 107 T HN 0.126 nan 8.240 nan 0.000 0.436 108 P HA 0.098 nan 4.420 nan 0.000 0.236 108 P C 1.300 178.574 177.300 -0.044 0.000 1.177 108 P CA 0.554 63.615 63.100 -0.066 0.000 0.773 108 P CB -0.235 31.406 31.700 -0.099 0.000 0.878 109 V N -4.929 114.929 119.914 -0.094 0.000 3.621 109 V HA 0.130 4.250 4.120 0.000 0.000 0.263 109 V C 2.089 178.260 176.094 0.128 0.000 1.272 109 V CA 0.248 62.555 62.300 0.011 0.000 1.080 109 V CB -1.293 30.351 31.823 -0.299 0.000 0.816 109 V HN -0.092 nan 8.190 nan 0.000 0.451 110 L N 0.934 122.212 121.223 0.091 0.000 2.127 110 L HA -0.145 4.195 4.340 0.000 0.000 0.211 110 L C 3.352 180.283 176.870 0.101 0.000 1.089 110 L CA 2.249 57.162 54.840 0.123 0.000 0.757 110 L CB -0.709 41.410 42.059 0.102 0.000 0.899 110 L HN 0.522 nan 8.230 nan 0.000 0.434 111 R N -0.278 120.268 120.500 0.076 0.000 2.328 111 R HA -0.095 4.245 4.340 0.000 0.000 0.207 111 R C 1.504 177.826 176.300 0.037 0.000 1.056 111 R CA 1.586 57.713 56.100 0.045 0.000 1.016 111 R CB -1.339 28.977 30.300 0.026 0.000 0.872 111 R HN 0.449 nan 8.270 nan 0.000 0.471 112 N N -0.708 118.039 118.700 0.078 0.000 2.234 112 N HA 0.130 4.870 4.740 0.000 0.000 0.227 112 N C -0.560 174.977 175.510 0.045 0.000 1.151 112 N CA -0.403 52.636 53.050 -0.019 0.000 0.865 112 N CB 0.048 38.413 38.487 -0.205 0.000 1.066 112 N HN 0.339 nan 8.380 nan 0.000 0.515 113 L N 0.543 121.852 121.223 0.143 0.000 2.380 113 L HA 0.561 4.901 4.340 0.000 0.000 0.273 113 L C 0.943 177.863 176.870 0.084 0.000 1.138 113 L CA -0.138 54.806 54.840 0.174 0.000 0.832 113 L CB 0.740 42.891 42.059 0.153 0.000 1.124 113 L HN 0.103 nan 8.230 nan 0.000 0.454 114 G N 2.804 111.656 108.800 0.086 0.000 2.543 114 G HA2 0.546 4.506 3.960 0.000 0.000 0.290 114 G HA3 0.546 4.506 3.960 0.000 0.000 0.290 114 G C -0.432 174.493 174.900 0.041 0.000 1.310 114 G CA -0.387 44.739 45.100 0.044 0.000 1.025 114 G HN 0.917 nan 8.290 nan 0.000 0.502 115 R N -1.882 118.634 120.500 0.027 0.000 2.502 115 R HA 0.299 4.639 4.340 0.000 0.000 0.292 115 R C 0.965 177.285 176.300 0.033 0.000 0.998 115 R CA 0.369 56.483 56.100 0.025 0.000 1.056 115 R CB -1.706 28.604 30.300 0.017 0.000 0.939 115 R HN 1.516 nan 8.270 nan 0.000 0.411 116 C N 1.651 120.971 119.300 0.033 0.000 4.235 116 C HA -0.117 4.343 4.460 0.000 0.000 0.301 116 C C 1.494 176.509 174.990 0.041 0.000 1.409 116 C CA 0.011 59.050 59.018 0.036 0.000 2.024 116 C CB -2.450 25.311 27.740 0.036 0.000 1.286 116 C HN 1.416 nan 8.230 nan 0.000 0.746 117 G N 0.129 108.959 108.800 0.050 0.000 2.651 117 G HA2 0.534 4.494 3.960 0.000 0.000 0.260 117 G HA3 0.534 4.494 3.960 0.000 0.000 0.260 117 G C -0.093 174.840 174.900 0.056 0.000 1.216 117 G CA -0.393 44.749 45.100 0.069 0.000 0.913 117 G HN 0.500 nan 8.290 nan 0.000 0.535 118 R N -0.524 120.017 120.500 0.068 0.000 2.513 118 R HA 0.416 4.756 4.340 0.000 0.000 0.301 118 R C -1.264 175.083 176.300 0.080 0.000 0.968 118 R CA -0.668 55.458 56.100 0.043 0.000 0.872 118 R CB 1.812 32.120 30.300 0.013 0.000 1.177 118 R HN 0.267 nan 8.270 nan 0.000 0.444 119 V N 3.640 123.600 119.914 0.077 0.000 2.398 119 V HA 0.470 4.590 4.120 0.000 0.000 0.286 119 V C -0.171 175.990 176.094 0.112 0.000 1.026 119 V CA -0.723 61.663 62.300 0.144 0.000 0.868 119 V CB 1.998 33.874 31.823 0.088 0.000 0.982 119 V HN 0.401 nan 8.190 nan 0.000 0.443 120 V N 5.477 125.491 119.914 0.167 0.000 2.577 120 V HA 0.489 4.609 4.120 0.000 0.000 0.303 120 V C -0.351 175.863 176.094 0.200 0.000 1.042 120 V CA -0.694 61.672 62.300 0.110 0.000 0.872 120 V CB 2.038 33.865 31.823 0.008 0.000 0.998 120 V HN 0.547 nan 8.190 nan 0.000 0.423 121 V N 5.301 125.323 119.914 0.180 0.000 2.398 121 V HA 0.475 4.595 4.120 0.000 0.000 0.286 121 V C -0.098 176.026 176.094 0.050 0.000 1.026 121 V CA -0.509 61.922 62.300 0.218 0.000 0.868 121 V CB 1.942 33.924 31.823 0.264 0.000 0.982 121 V HN 0.651 nan 8.190 nan 0.000 0.443 122 V N 4.458 124.373 119.914 0.002 0.000 2.427 122 V HA 0.859 4.979 4.120 0.000 0.000 0.286 122 V C 0.682 176.754 176.094 -0.036 0.000 1.034 122 V CA 0.009 62.277 62.300 -0.053 0.000 0.893 122 V CB 1.261 33.039 31.823 -0.076 0.000 0.982 122 V HN 0.978 nan 8.190 nan 0.000 0.452 123 G N 2.459 111.254 108.800 -0.009 0.000 3.042 123 G HA2 0.718 4.679 3.960 0.000 0.000 0.278 123 G HA3 0.718 4.679 3.960 0.000 0.000 0.278 123 G C -0.385 174.684 174.900 0.282 0.000 1.371 123 G CA -0.473 44.712 45.100 0.140 0.000 1.009 123 G HN 0.993 nan 8.290 nan 0.000 0.523 124 G N -0.493 108.480 108.800 0.288 0.000 2.356 124 G HA2 0.477 4.437 3.960 0.000 0.000 0.322 124 G HA3 0.477 4.437 3.960 0.000 0.000 0.322 124 G C 0.130 175.080 174.900 0.082 0.000 1.125 124 G CA -0.187 45.013 45.100 0.167 0.000 0.885 124 G HN 0.579 nan 8.290 nan 0.000 0.467 125 T N 5.068 119.617 114.554 -0.008 0.000 2.800 125 T HA 0.038 4.388 4.350 0.000 0.000 0.283 125 T C -1.348 173.187 174.700 -0.275 0.000 0.999 125 T CA -0.185 61.770 62.100 -0.242 0.000 1.176 125 T CB 1.354 70.164 68.868 -0.096 0.000 0.973 125 T HN 0.279 nan 8.240 nan 0.000 0.519 126 P HA -0.054 nan 4.420 nan 0.000 0.215 126 P C 1.368 178.578 177.300 -0.150 0.000 1.157 126 P CA 0.803 63.748 63.100 -0.258 0.000 0.863 126 P CB 0.161 31.686 31.700 -0.292 0.000 0.787 127 E N -0.050 120.061 120.200 -0.149 0.000 2.219 127 E HA -0.143 4.207 4.350 0.000 0.000 0.198 127 E C 1.772 178.332 176.600 -0.068 0.000 0.998 127 E CA 1.542 57.888 56.400 -0.091 0.000 0.818 127 E CB -1.049 28.603 29.700 -0.079 0.000 0.741 127 E HN 0.222 nan 8.360 nan 0.000 0.477 128 A N 0.204 122.980 122.820 -0.073 0.000 2.345 128 A HA 0.522 4.842 4.320 0.000 0.000 0.225 128 A C 1.027 178.588 177.584 -0.038 0.000 1.243 128 A CA 0.251 52.260 52.037 -0.046 0.000 0.875 128 A CB -0.158 18.820 19.000 -0.037 0.000 0.929 128 A HN 0.214 nan 8.150 nan 0.000 0.502 129 A N -0.662 122.131 122.820 -0.046 0.000 2.492 129 A HA 0.460 4.781 4.320 0.000 0.000 0.236 129 A C 1.487 179.057 177.584 -0.023 0.000 1.078 129 A CA 0.373 52.391 52.037 -0.032 0.000 0.773 129 A CB 0.101 19.081 19.000 -0.032 0.000 1.023 129 A HN 1.201 nan 8.150 nan 0.000 0.504 130 A N 0.698 123.508 122.820 -0.017 0.000 2.167 130 A HA 0.406 4.726 4.320 0.000 0.000 0.214 130 A C 1.090 178.666 177.584 -0.013 0.000 1.151 130 A CA 1.293 53.322 52.037 -0.014 0.000 0.735 130 A CB -0.580 18.413 19.000 -0.012 0.000 0.802 130 A HN 1.962 nan 8.150 nan 0.000 0.467 131 S N -3.274 112.418 115.700 -0.014 0.000 2.596 131 S HA 0.379 4.849 4.470 0.000 0.000 0.270 131 S C 0.662 175.253 174.600 -0.014 0.000 1.155 131 S CA 0.326 58.519 58.200 -0.013 0.000 0.827 131 S CB 0.782 63.977 63.200 -0.009 0.000 1.130 131 S HN 0.583 nan 8.310 nan 0.000 0.467 132 T N 0.155 114.701 114.554 -0.014 0.000 2.867 132 T HA -0.101 4.249 4.350 0.000 0.000 0.268 132 T C 1.389 176.083 174.700 -0.010 0.000 1.057 132 T CA 1.516 63.607 62.100 -0.015 0.000 1.136 132 T CB -0.841 68.018 68.868 -0.016 0.000 0.874 132 T HN 0.528 nan 8.240 nan 0.000 0.466 133 N N 1.560 120.256 118.700 -0.007 0.000 2.069 133 N HA -0.101 4.639 4.740 0.000 0.000 0.191 133 N C 1.887 177.398 175.510 0.003 0.000 1.031 133 N CA 1.712 54.761 53.050 -0.001 0.000 0.852 133 N CB -0.465 38.022 38.487 0.000 0.000 1.018 133 N HN 0.738 nan 8.380 nan 0.000 0.423 134 E N 0.762 120.962 120.200 0.000 0.000 2.072 134 E HA -0.156 4.194 4.350 0.000 0.000 0.191 134 E C 2.091 178.693 176.600 0.002 0.000 0.985 134 E CA 0.582 56.985 56.400 0.004 0.000 0.801 134 E CB 0.090 29.789 29.700 -0.001 0.000 0.750 134 E HN 0.221 nan 8.360 nan 0.000 0.452 135 R N 0.464 120.957 120.500 -0.012 0.000 2.091 135 R HA -0.163 4.177 4.340 0.000 0.000 0.238 135 R C 2.329 178.623 176.300 -0.011 0.000 1.136 135 R CA 1.770 57.855 56.100 -0.026 0.000 0.959 135 R CB -0.291 29.988 30.300 -0.036 0.000 0.856 135 R HN 0.240 nan 8.270 nan 0.000 0.437 136 I N 0.536 121.106 120.570 -0.001 0.000 2.202 136 I HA -0.224 3.946 4.170 0.000 0.000 0.242 136 I C 2.575 178.710 176.117 0.030 0.000 1.091 136 I CA 1.331 62.636 61.300 0.010 0.000 1.368 136 I CB -0.350 37.654 38.000 0.006 0.000 1.058 136 I HN 0.322 nan 8.210 nan 0.000 0.410 137 A N -0.017 122.823 122.820 0.033 0.000 1.898 137 A HA -0.202 4.118 4.320 0.000 0.000 0.216 137 A C 2.274 179.908 177.584 0.083 0.000 1.181 137 A CA 1.288 53.355 52.037 0.050 0.000 0.620 137 A CB -0.424 18.602 19.000 0.042 0.000 0.819 137 A HN 0.369 nan 8.150 nan 0.000 0.442 138 Q N -0.789 119.064 119.800 0.089 0.000 2.167 138 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 138 Q C 2.180 178.316 176.000 0.227 0.000 0.970 138 Q CA 1.607 57.512 55.803 0.170 0.000 0.855 138 Q CB -0.385 28.426 28.738 0.122 0.000 0.911 138 Q HN 0.622 nan 8.270 nan 0.000 0.438 139 R N 1.196 121.759 120.500 0.106 0.000 2.075 139 R HA -0.018 4.322 4.340 0.000 0.000 0.232 139 R C 1.954 178.343 176.300 0.150 0.000 1.126 139 R CA 1.568 57.736 56.100 0.114 0.000 0.963 139 R CB -0.780 29.541 30.300 0.034 0.000 0.858 139 R HN 0.185 nan 8.270 nan 0.000 0.435 140 A N 0.633 123.521 122.820 0.113 0.000 2.070 140 A HA -0.078 4.243 4.320 0.000 0.000 0.220 140 A C 2.142 179.808 177.584 0.137 0.000 1.159 140 A CA 1.325 53.424 52.037 0.104 0.000 0.656 140 A CB -0.644 18.402 19.000 0.076 0.000 0.800 140 A HN 0.387 nan 8.150 nan 0.000 0.453 141 L N -0.790 120.530 121.223 0.161 0.000 2.129 141 L HA -0.255 4.085 4.340 0.000 0.000 0.212 141 L C 2.546 179.527 176.870 0.185 0.000 1.087 141 L CA 1.912 56.850 54.840 0.164 0.000 0.757 141 L CB -0.478 41.666 42.059 0.142 0.000 0.896 141 L HN 0.583 nan 8.230 nan 0.000 0.434 142 E N 0.157 120.456 120.200 0.165 0.000 2.152 142 E HA -0.136 4.214 4.350 0.000 0.000 0.192 142 E C 2.213 178.870 176.600 0.094 0.000 0.983 142 E CA 0.795 57.267 56.400 0.121 0.000 0.818 142 E CB -0.033 29.748 29.700 0.136 0.000 0.758 142 E HN 0.468 nan 8.360 nan 0.000 0.467 143 G N 0.636 109.499 108.800 0.104 0.000 2.422 143 G HA2 -0.294 3.667 3.960 0.000 0.000 0.218 143 G HA3 -0.294 3.667 3.960 0.000 0.000 0.218 143 G C 1.309 176.248 174.900 0.065 0.000 1.146 143 G CA 0.634 45.777 45.100 0.071 0.000 0.769 143 G HN 0.357 nan 8.290 nan 0.000 0.547 144 F N 2.628 122.565 119.950 -0.021 0.000 2.075 144 F HA -0.133 4.394 4.527 0.000 0.000 0.297 144 F C 3.077 178.821 175.800 -0.093 0.000 1.113 144 F CA 2.504 60.470 58.000 -0.055 0.000 1.218 144 F CB -0.583 38.390 39.000 -0.045 0.000 0.984 144 F HN 0.212 nan 8.300 nan 0.000 0.472 145 T N -1.425 113.148 114.554 0.033 0.000 2.821 145 T HA -0.125 4.225 4.350 0.000 0.000 0.267 145 T C 2.065 176.676 174.700 -0.149 0.000 1.046 145 T CA 1.226 63.271 62.100 -0.092 0.000 1.139 145 T CB -0.604 68.286 68.868 0.038 0.000 0.871 145 T HN 0.308 nan 8.240 nan 0.000 0.454 146 R N 0.997 121.445 120.500 -0.085 0.000 2.115 146 R HA 0.095 4.435 4.340 0.000 0.000 0.230 146 R C 2.905 179.130 176.300 -0.126 0.000 1.111 146 R CA 1.303 57.354 56.100 -0.082 0.000 0.976 146 R CB -0.330 29.946 30.300 -0.040 0.000 0.870 146 R HN 0.367 nan 8.270 nan 0.000 0.445 147 S N 1.103 116.701 115.700 -0.170 0.000 2.371 147 S HA -0.074 4.396 4.470 0.000 0.000 0.224 147 S C 1.743 176.189 174.600 -0.257 0.000 1.029 147 S CA 0.672 58.759 58.200 -0.189 0.000 0.978 147 S CB -0.134 62.952 63.200 -0.189 0.000 0.833 147 S HN 0.133 nan 8.310 nan 0.000 0.466 148 L N 2.349 123.324 121.223 -0.414 0.000 2.083 148 L HA 0.059 4.399 4.340 0.000 0.000 0.209 148 L C 2.219 178.930 176.870 -0.264 0.000 1.083 148 L CA 1.783 56.359 54.840 -0.440 0.000 0.752 148 L CB -1.379 40.243 42.059 -0.728 0.000 0.899 148 L HN 0.318 nan 8.230 nan 0.000 0.433 149 G N -0.582 108.090 108.800 -0.213 0.000 2.503 149 G HA2 -0.317 3.643 3.960 0.000 0.000 0.221 149 G HA3 -0.317 3.643 3.960 0.000 0.000 0.221 149 G C 1.608 176.443 174.900 -0.109 0.000 1.131 149 G CA 1.016 46.036 45.100 -0.134 0.000 0.756 149 G HN 0.478 nan 8.290 nan 0.000 0.572 150 K N 0.104 120.435 120.400 -0.115 0.000 2.444 150 K HA 0.128 4.448 4.320 0.000 0.000 0.193 150 K C 1.862 178.412 176.600 -0.083 0.000 1.024 150 K CA 0.356 56.591 56.287 -0.087 0.000 1.077 150 K CB 0.298 32.751 32.500 -0.079 0.000 0.833 150 K HN 0.395 nan 8.250 nan 0.000 0.517 151 E N 0.470 120.607 120.200 -0.105 0.000 2.364 151 E HA 0.092 4.442 4.350 0.000 0.000 0.196 151 E C 0.301 176.860 176.600 -0.069 0.000 0.990 151 E CA -0.057 56.289 56.400 -0.089 0.000 0.886 151 E CB 0.387 30.016 29.700 -0.117 0.000 0.866 151 E HN 0.163 nan 8.360 nan 0.000 0.493 152 L N 1.773 122.952 121.223 -0.073 0.000 2.473 152 L HA 0.180 4.521 4.340 0.000 0.000 0.268 152 L C 0.672 177.526 176.870 -0.026 0.000 1.215 152 L CA 0.228 55.041 54.840 -0.046 0.000 0.823 152 L CB 0.409 42.440 42.059 -0.047 0.000 1.099 152 L HN -0.047 nan 8.230 nan 0.000 0.483 153 R N 1.011 121.504 120.500 -0.010 0.000 2.873 153 R HA 0.476 4.816 4.340 0.000 0.000 0.264 153 R C -0.302 176.002 176.300 0.005 0.000 1.026 153 R CA -0.987 55.111 56.100 -0.004 0.000 1.002 153 R CB 1.388 31.687 30.300 -0.001 0.000 1.174 153 R HN 0.481 nan 8.270 nan 0.000 0.488 154 R N 0.297 120.801 120.500 0.007 0.000 3.416 154 R HA -0.223 4.117 4.340 0.000 0.000 0.263 154 R C 0.408 176.720 176.300 0.020 0.000 1.053 154 R CA 0.647 56.754 56.100 0.013 0.000 0.705 154 R CB -1.838 28.469 30.300 0.012 0.000 1.124 154 R HN 1.204 nan 8.270 nan 0.000 0.444 155 G N -1.809 107.003 108.800 0.021 0.000 2.162 155 G HA2 -0.335 3.626 3.960 0.000 0.000 0.260 155 G HA3 -0.335 3.626 3.960 0.000 0.000 0.260 155 G C 0.306 175.221 174.900 0.026 0.000 0.976 155 G CA 0.429 45.548 45.100 0.031 0.000 0.655 155 G HN 0.899 nan 8.290 nan 0.000 0.533 156 A N 0.110 122.941 122.820 0.018 0.000 2.445 156 A HA 0.736 5.056 4.320 0.000 0.000 0.242 156 A C 0.870 178.454 177.584 0.000 0.000 1.075 156 A CA 1.310 53.357 52.037 0.016 0.000 0.777 156 A CB 0.375 19.388 19.000 0.021 0.000 1.013 156 A HN 1.812 nan 8.150 nan 0.000 0.493 157 T N -1.129 113.424 114.554 -0.001 0.000 2.930 157 T HA 0.793 5.143 4.350 0.000 0.000 0.290 157 T C -0.127 174.562 174.700 -0.017 0.000 1.052 157 T CA -0.028 62.062 62.100 -0.015 0.000 1.017 157 T CB 1.489 70.350 68.868 -0.011 0.000 1.137 157 T HN 1.191 nan 8.240 nan 0.000 0.511 158 T N -1.678 112.859 114.554 -0.027 0.000 2.932 158 T HA 0.856 5.206 4.350 0.000 0.000 0.289 158 T C -0.515 174.201 174.700 0.026 0.000 1.039 158 T CA -0.874 61.213 62.100 -0.021 0.000 1.024 158 T CB 1.508 70.328 68.868 -0.079 0.000 1.090 158 T HN 1.368 nan 8.240 nan 0.000 0.496 159 A N 1.224 124.075 122.820 0.052 0.000 2.572 159 A HA 0.751 5.071 4.320 0.000 0.000 0.295 159 A C -1.693 175.944 177.584 0.089 0.000 1.072 159 A CA -0.861 51.249 52.037 0.122 0.000 0.691 159 A CB 1.736 20.821 19.000 0.141 0.000 1.291 159 A HN 0.958 nan 8.150 nan 0.000 0.404 160 L N 1.880 123.164 121.223 0.102 0.000 2.313 160 L HA 0.772 5.113 4.340 0.000 0.000 0.283 160 L C -1.196 175.673 176.870 -0.002 0.000 1.013 160 L CA -0.397 54.429 54.840 -0.023 0.000 0.816 160 L CB 1.740 43.726 42.059 -0.121 0.000 1.236 160 L HN 0.453 nan 8.230 nan 0.000 0.419 161 V N 5.812 125.664 119.914 -0.102 0.000 2.444 161 V HA 0.410 4.531 4.120 0.000 0.000 0.294 161 V C -0.946 175.078 176.094 -0.115 0.000 1.022 161 V CA -0.591 61.693 62.300 -0.027 0.000 0.850 161 V CB 1.269 33.077 31.823 -0.024 0.000 0.992 161 V HN 0.542 nan 8.190 nan 0.000 0.426 162 Y N 4.606 124.975 120.300 0.114 0.000 2.334 162 Y HA 0.712 5.262 4.550 0.000 0.000 0.328 162 Y C -0.091 175.843 175.900 0.057 0.000 1.130 162 Y CA -0.934 57.209 58.100 0.072 0.000 1.163 162 Y CB 1.737 40.236 38.460 0.066 0.000 1.207 162 Y HN 0.532 nan 8.280 nan 0.000 0.471 163 L N 2.098 123.456 121.223 0.224 0.000 2.365 163 L HA 0.531 4.871 4.340 0.000 0.000 0.273 163 L C -0.014 176.911 176.870 0.091 0.000 1.000 163 L CA -0.531 54.381 54.840 0.121 0.000 0.819 163 L CB 1.940 44.039 42.059 0.066 0.000 1.284 163 L HN 0.590 nan 8.230 nan 0.000 0.418 164 S N 5.383 121.120 115.700 0.063 0.000 2.558 164 S HA 0.167 4.637 4.470 0.000 0.000 0.293 164 S C -1.510 173.103 174.600 0.023 0.000 1.292 164 S CA -0.402 57.818 58.200 0.034 0.000 1.063 164 S CB 0.491 63.706 63.200 0.026 0.000 0.831 164 S HN 0.668 nan 8.310 nan 0.000 0.499 165 P HA 0.017 nan 4.420 nan 0.000 0.230 165 P C 0.158 177.459 177.300 0.001 0.000 1.158 165 P CA 0.719 63.821 63.100 0.004 0.000 0.769 165 P CB 0.055 31.752 31.700 -0.004 0.000 0.807 166 D N -0.353 120.049 120.400 0.004 0.000 2.339 166 D HA 0.135 4.775 4.640 0.000 0.000 0.217 166 D C 0.939 177.242 176.300 0.005 0.000 1.050 166 D CA 0.055 54.057 54.000 0.002 0.000 0.856 166 D CB -0.122 40.679 40.800 0.002 0.000 0.922 166 D HN 0.093 nan 8.370 nan 0.000 0.518 167 A N 1.182 124.008 122.820 0.009 0.000 2.531 167 A HA 0.012 4.332 4.320 0.000 0.000 0.236 167 A C 0.759 178.345 177.584 0.004 0.000 1.062 167 A CA 0.134 52.177 52.037 0.010 0.000 0.760 167 A CB 0.354 19.362 19.000 0.013 0.000 0.995 167 A HN -0.027 nan 8.150 nan 0.000 0.501 168 K N 2.406 122.808 120.400 0.004 0.000 2.276 168 K HA 0.151 4.471 4.320 0.000 0.000 0.259 168 K C -1.660 174.938 176.600 -0.003 0.000 1.001 168 K CA -1.176 55.112 56.287 0.001 0.000 0.927 168 K CB 0.118 32.620 32.500 0.003 0.000 0.969 168 K HN 0.402 nan 8.250 nan 0.000 0.490 169 P HA -0.214 nan 4.420 nan 0.000 0.216 169 P C 0.832 178.123 177.300 -0.013 0.000 1.150 169 P CA 1.347 64.439 63.100 -0.014 0.000 0.843 169 P CB 0.091 31.782 31.700 -0.014 0.000 0.787 170 A N 0.238 123.054 122.820 -0.006 0.000 2.070 170 A HA 0.148 4.468 4.320 0.000 0.000 0.220 170 A C 1.502 179.085 177.584 -0.002 0.000 1.159 170 A CA 1.273 53.309 52.037 -0.002 0.000 0.656 170 A CB -1.492 17.513 19.000 0.008 0.000 0.800 170 A HN 0.216 nan 8.150 nan 0.000 0.453 171 A N -1.603 121.217 122.820 -0.000 0.000 2.783 171 A HA -0.233 4.087 4.320 0.000 0.000 0.292 171 A C 1.585 179.177 177.584 0.014 0.000 1.495 171 A CA 1.904 53.942 52.037 0.001 0.000 0.787 171 A CB -2.746 16.245 19.000 -0.016 0.000 1.017 171 A HN 1.571 nan 8.150 nan 0.000 0.516 172 T N -3.517 111.054 114.554 0.028 0.000 2.881 172 T HA 0.065 4.415 4.350 0.000 0.000 0.270 172 T C 1.953 176.694 174.700 0.068 0.000 1.068 172 T CA 1.786 63.919 62.100 0.054 0.000 1.131 172 T CB -0.640 68.264 68.868 0.060 0.000 0.871 172 T HN 1.521 nan 8.240 nan 0.000 0.479 173 G N 1.064 109.894 108.800 0.050 0.000 2.471 173 G HA2 -0.010 3.950 3.960 0.000 0.000 0.219 173 G HA3 -0.010 3.950 3.960 0.000 0.000 0.219 173 G C 1.333 176.268 174.900 0.058 0.000 1.125 173 G CA 0.680 45.814 45.100 0.056 0.000 0.775 173 G HN 0.519 nan 8.290 nan 0.000 0.548 174 L N 0.191 121.438 121.223 0.039 0.000 2.418 174 L HA 0.291 4.631 4.340 0.000 0.000 0.218 174 L C 2.272 179.141 176.870 -0.001 0.000 1.125 174 L CA 1.292 56.141 54.840 0.016 0.000 0.835 174 L CB -0.112 41.941 42.059 -0.009 0.000 0.953 174 L HN 0.354 nan 8.230 nan 0.000 0.454 175 E N -0.771 119.447 120.200 0.029 0.000 2.106 175 E HA -0.205 4.145 4.350 0.000 0.000 0.192 175 E C 2.176 178.733 176.600 -0.072 0.000 0.984 175 E CA 1.245 57.629 56.400 -0.027 0.000 0.806 175 E CB 0.006 29.736 29.700 0.049 0.000 0.750 175 E HN 0.689 nan 8.360 nan 0.000 0.458 176 S N -0.535 115.229 115.700 0.107 0.000 2.402 176 S HA -0.132 4.338 4.470 0.000 0.000 0.229 176 S C 2.034 176.675 174.600 0.068 0.000 1.021 176 S CA 1.532 59.831 58.200 0.165 0.000 0.974 176 S CB -0.557 62.824 63.200 0.303 0.000 0.800 176 S HN 0.183 nan 8.310 nan 0.000 0.484 177 T N 2.795 117.361 114.554 0.019 0.000 2.737 177 T HA 0.070 4.420 4.350 0.000 0.000 0.265 177 T C 1.915 176.545 174.700 -0.116 0.000 1.038 177 T CA 1.492 63.560 62.100 -0.053 0.000 1.144 177 T CB -0.317 68.490 68.868 -0.102 0.000 0.866 177 T HN 0.266 nan 8.240 nan 0.000 0.434 178 M N 1.016 120.533 119.600 -0.139 0.000 2.159 178 M HA 0.043 4.523 4.480 0.000 0.000 0.263 178 M C 2.249 178.443 176.300 -0.177 0.000 1.063 178 M CA 1.415 56.605 55.300 -0.184 0.000 1.110 178 M CB -0.999 31.479 32.600 -0.203 0.000 1.374 178 M HN 0.192 nan 8.290 nan 0.000 0.411 179 R N -1.142 119.254 120.500 -0.173 0.000 2.115 179 R HA -0.097 4.244 4.340 0.000 0.000 0.226 179 R C 2.123 178.425 176.300 0.004 0.000 1.100 179 R CA 0.976 56.997 56.100 -0.133 0.000 0.980 179 R CB -0.449 29.621 30.300 -0.383 0.000 0.875 179 R HN 0.239 nan 8.270 nan 0.000 0.445 180 F N 1.712 121.608 119.950 -0.090 0.000 2.102 180 F HA -0.169 4.358 4.527 0.000 0.000 0.298 180 F C 1.752 177.522 175.800 -0.049 0.000 1.105 180 F CA 1.476 59.451 58.000 -0.042 0.000 1.239 180 F CB -0.326 38.654 39.000 -0.034 0.000 0.991 180 F HN -0.121 nan 8.300 nan 0.000 0.474 181 L N 0.031 121.059 121.223 -0.324 0.000 2.017 181 L HA -0.144 4.197 4.340 0.000 0.000 0.208 181 L C 1.251 177.971 176.870 -0.250 0.000 1.073 181 L CA 0.853 55.450 54.840 -0.405 0.000 0.745 181 L CB -0.693 41.185 42.059 -0.302 0.000 0.894 181 L HN 0.059 nan 8.230 nan 0.000 0.432 182 L N 0.907 122.046 121.223 -0.140 0.000 2.583 182 L HA 0.164 4.504 4.340 0.000 0.000 0.239 182 L C 0.119 177.058 176.870 0.115 0.000 1.347 182 L CA -0.267 54.566 54.840 -0.012 0.000 1.246 182 L CB -0.697 41.312 42.059 -0.084 0.000 1.496 182 L HN 0.259 nan 8.230 nan 0.000 0.413 183 S N -1.509 114.193 115.700 0.004 0.000 2.615 183 S HA 0.523 4.994 4.470 0.000 0.000 0.268 183 S C 0.353 174.952 174.600 -0.002 0.000 1.146 183 S CA -0.239 57.984 58.200 0.039 0.000 0.818 183 S CB 1.460 64.698 63.200 0.064 0.000 1.111 183 S HN 0.098 nan 8.310 nan 0.000 0.465 184 A N 0.660 123.520 122.820 0.066 0.000 2.172 184 A HA 0.114 4.435 4.320 0.000 0.000 0.216 184 A C 1.776 179.410 177.584 0.083 0.000 1.154 184 A CA 1.137 53.218 52.037 0.074 0.000 0.701 184 A CB -0.758 18.303 19.000 0.102 0.000 0.789 184 A HN 0.786 nan 8.150 nan 0.000 0.465 185 K N 0.596 121.040 120.400 0.073 0.000 2.147 185 K HA -0.088 4.232 4.320 0.000 0.000 0.205 185 K C 1.524 178.135 176.600 0.018 0.000 1.049 185 K CA 1.461 57.816 56.287 0.113 0.000 0.936 185 K CB -0.120 32.500 32.500 0.201 0.000 0.722 185 K HN 0.597 nan 8.250 nan 0.000 0.446 186 S N 0.032 115.506 115.700 -0.376 0.000 2.763 186 S HA 0.256 4.726 4.470 0.000 0.000 0.237 186 S C 1.539 176.093 174.600 -0.077 0.000 0.966 186 S CA 0.088 57.986 58.200 -0.504 0.000 1.017 186 S CB 0.409 63.016 63.200 -0.989 0.000 0.780 186 S HN 0.233 nan 8.310 nan 0.000 0.476 187 A N 1.049 123.897 122.820 0.046 0.000 1.948 187 A HA -0.107 4.213 4.320 0.000 0.000 0.220 187 A C 1.588 179.294 177.584 0.203 0.000 1.177 187 A CA 1.302 53.404 52.037 0.108 0.000 0.636 187 A CB -0.715 18.360 19.000 0.126 0.000 0.815 187 A HN 0.716 nan 8.150 nan 0.000 0.449 188 Y N -0.668 119.672 120.300 0.067 0.000 2.636 188 Y HA 0.388 4.938 4.550 0.000 0.000 0.260 188 Y C -0.118 175.842 175.900 0.100 0.000 1.177 188 Y CA -0.968 57.179 58.100 0.079 0.000 1.209 188 Y CB 0.568 39.083 38.460 0.091 0.000 1.166 188 Y HN -0.020 nan 8.280 nan 0.000 0.531 189 V N 1.872 121.863 119.914 0.128 0.000 2.370 189 V HA 0.351 4.471 4.120 0.000 0.000 0.279 189 V C -0.799 175.322 176.094 0.046 0.000 1.029 189 V CA -0.443 61.927 62.300 0.116 0.000 0.870 189 V CB 1.341 33.345 31.823 0.303 0.000 0.984 189 V HN 0.111 nan 8.190 nan 0.000 0.451 190 D N 3.080 123.473 120.400 -0.012 0.000 2.990 190 D HA 0.537 5.178 4.640 0.000 0.000 0.227 190 D C 0.612 176.895 176.300 -0.028 0.000 1.249 190 D CA 0.556 54.537 54.000 -0.032 0.000 0.891 190 D CB 1.882 42.622 40.800 -0.100 0.000 1.647 190 D HN 0.765 nan 8.370 nan 0.000 0.530 191 G N 2.317 111.113 108.800 -0.007 0.000 2.155 191 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 191 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 191 G C 0.291 175.191 174.900 -0.000 0.000 0.983 191 G CA 0.353 45.443 45.100 -0.017 0.000 0.676 191 G HN 0.458 nan 8.290 nan 0.000 0.528 192 Q N -0.855 118.962 119.800 0.029 0.000 2.199 192 Q HA 0.699 5.039 4.340 0.000 0.000 0.232 192 Q C 0.244 176.241 176.000 -0.005 0.000 0.969 192 Q CA -0.601 55.180 55.803 -0.037 0.000 0.925 192 Q CB 1.850 30.509 28.738 -0.132 0.000 1.198 192 Q HN 0.332 nan 8.270 nan 0.000 0.494 193 V N 1.553 121.391 119.914 -0.127 0.000 2.487 193 V HA 0.464 4.584 4.120 0.000 0.000 0.298 193 V C -0.820 175.191 176.094 -0.138 0.000 1.028 193 V CA -0.560 61.728 62.300 -0.020 0.000 0.860 193 V CB 0.938 32.786 31.823 0.042 0.000 0.991 193 V HN 0.518 nan 8.190 nan 0.000 0.427 194 F N 1.913 121.889 119.950 0.044 0.000 2.480 194 F HA 0.637 5.165 4.527 0.000 0.000 0.329 194 F C 0.563 176.430 175.800 0.112 0.000 1.091 194 F CA -0.442 57.602 58.000 0.073 0.000 0.972 194 F CB 2.211 41.251 39.000 0.067 0.000 1.150 194 F HN 0.397 nan 8.300 nan 0.000 0.467 195 S N 2.332 118.201 115.700 0.282 0.000 2.707 195 S HA 0.659 5.129 4.470 0.000 0.000 0.312 195 S C -1.201 173.507 174.600 0.179 0.000 1.116 195 S CA -0.524 57.818 58.200 0.236 0.000 1.078 195 S CB 0.670 63.972 63.200 0.172 0.000 0.997 195 S HN 0.357 nan 8.310 nan 0.000 0.477 196 V N 4.700 124.713 119.914 0.165 0.000 2.435 196 V HA 0.672 4.792 4.120 0.000 0.000 0.290 196 V C 1.235 177.381 176.094 0.087 0.000 1.030 196 V CA -0.422 61.948 62.300 0.116 0.000 0.881 196 V CB 1.406 33.288 31.823 0.099 0.000 0.983 196 V HN 0.881 nan 8.190 nan 0.000 0.445 197 G N 2.600 111.439 108.800 0.065 0.000 2.504 197 G HA2 0.475 4.435 3.960 0.000 0.000 0.257 197 G HA3 0.475 4.435 3.960 0.000 0.000 0.257 197 G C 0.916 175.839 174.900 0.038 0.000 1.451 197 G CA 0.170 45.298 45.100 0.046 0.000 1.059 197 G HN 0.935 nan 8.290 nan 0.000 0.550 198 A N -1.256 121.580 122.820 0.027 0.000 2.195 198 A HA 0.261 4.582 4.320 0.000 0.000 0.210 198 A C 0.631 178.226 177.584 0.019 0.000 1.165 198 A CA 0.328 52.378 52.037 0.020 0.000 0.806 198 A CB -0.071 18.937 19.000 0.013 0.000 0.847 198 A HN 0.453 nan 8.150 nan 0.000 0.482 199 D N 1.603 122.016 120.400 0.022 0.000 2.341 199 D HA 0.263 4.903 4.640 0.000 0.000 0.245 199 D C -0.580 175.734 176.300 0.023 0.000 1.106 199 D CA -0.119 53.892 54.000 0.019 0.000 0.905 199 D CB 0.630 41.440 40.800 0.018 0.000 1.202 199 D HN 0.200 nan 8.370 nan 0.000 0.426 200 D N 0.112 120.523 120.400 0.019 0.000 2.368 200 D HA 0.213 4.853 4.640 0.000 0.000 0.240 200 D C -0.106 176.210 176.300 0.026 0.000 1.169 200 D CA 0.275 54.289 54.000 0.023 0.000 0.906 200 D CB 0.716 41.526 40.800 0.017 0.000 1.187 200 D HN 0.061 nan 8.370 nan 0.000 0.435 201 S N -0.301 115.421 115.700 0.037 0.000 2.568 201 S HA 0.515 4.986 4.470 0.000 0.000 0.293 201 S C -0.351 174.270 174.600 0.034 0.000 1.089 201 S CA -0.812 57.411 58.200 0.038 0.000 0.945 201 S CB 2.005 65.247 63.200 0.070 0.000 1.077 201 S HN 0.285 nan 8.310 nan 0.000 0.485 202 T N 4.192 118.747 114.554 0.003 0.000 2.795 202 T HA 0.557 4.907 4.350 0.000 0.000 0.282 202 T C -2.251 172.404 174.700 -0.075 0.000 0.980 202 T CA -1.065 61.021 62.100 -0.022 0.000 1.012 202 T CB 0.787 69.628 68.868 -0.045 0.000 0.936 202 T HN 0.410 nan 8.240 nan 0.000 0.457 203 P HA 0.327 nan 4.420 nan 0.000 0.274 203 P C -2.546 174.454 177.300 -0.500 0.000 1.237 203 P CA -1.461 61.415 63.100 -0.374 0.000 0.793 203 P CB -0.439 31.132 31.700 -0.215 0.000 0.977 204 P HA 0.021 nan 4.420 nan 0.000 0.269 204 P C 0.666 177.695 177.300 -0.452 0.000 1.215 204 P CA -0.123 62.655 63.100 -0.537 0.000 0.780 204 P CB 0.418 31.769 31.700 -0.582 0.000 0.898 205 A N 1.473 124.137 122.820 -0.259 0.000 1.958 205 A HA -0.178 4.142 4.320 0.000 0.000 0.221 205 A C 0.978 178.468 177.584 -0.155 0.000 1.178 205 A CA 1.925 53.863 52.037 -0.165 0.000 0.642 205 A CB -0.723 18.214 19.000 -0.104 0.000 0.816 205 A HN 0.657 nan 8.150 nan 0.000 0.453 206 D N -3.233 117.057 120.400 -0.182 0.000 2.575 206 D HA 0.302 4.943 4.640 0.000 0.000 0.250 206 D C 0.023 176.260 176.300 -0.105 0.000 1.279 206 D CA -0.819 53.129 54.000 -0.086 0.000 0.925 206 D CB 0.297 41.083 40.800 -0.024 0.000 1.261 206 D HN 0.282 nan 8.370 nan 0.000 0.567 207 W N 2.207 123.520 121.300 0.021 0.000 2.387 207 W HA -0.041 4.619 4.660 0.000 0.000 0.272 207 W C 1.714 178.247 176.519 0.023 0.000 1.224 207 W CA 0.411 57.770 57.345 0.025 0.000 1.210 207 W CB 0.286 29.774 29.460 0.046 0.000 1.125 207 W HN 0.485 nan 8.180 nan 0.000 0.572 208 E N -0.573 119.767 120.200 0.232 0.000 2.479 208 E HA -0.028 4.323 4.350 0.000 0.000 0.193 208 E C 0.677 177.336 176.600 0.098 0.000 1.049 208 E CA 0.417 56.929 56.400 0.186 0.000 0.870 208 E CB 0.151 29.994 29.700 0.238 0.000 0.944 208 E HN -0.124 nan 8.360 nan 0.000 0.492 209 K N 0.542 120.966 120.400 0.040 0.000 3.309 209 K HA 0.128 4.448 4.320 0.000 0.000 0.187 209 K C -2.101 174.458 176.600 -0.068 0.000 1.085 209 K CA -1.511 54.769 56.287 -0.012 0.000 0.867 209 K CB 0.788 33.280 32.500 -0.013 0.000 0.846 209 K HN -0.105 nan 8.250 nan 0.000 0.522 210 P HA -0.119 nan 4.420 nan 0.000 0.221 210 P C 0.430 177.637 177.300 -0.156 0.000 1.150 210 P CA 0.934 63.955 63.100 -0.132 0.000 0.800 210 P CB 0.306 31.970 31.700 -0.061 0.000 0.787 211 L N -0.530 120.602 121.223 -0.151 0.000 2.741 211 L HA 0.237 4.577 4.340 0.000 0.000 0.237 211 L C 0.649 177.420 176.870 -0.166 0.000 1.178 211 L CA -0.549 54.177 54.840 -0.191 0.000 0.973 211 L CB -0.812 41.086 42.059 -0.269 0.000 1.255 211 L HN -0.133 nan 8.230 nan 0.000 0.498 212 D N 1.367 121.686 120.400 -0.134 0.000 2.586 212 D HA 0.107 4.748 4.640 0.000 0.000 0.234 212 D C 1.385 177.628 176.300 -0.094 0.000 1.132 212 D CA 1.731 55.663 54.000 -0.114 0.000 0.860 212 D CB 0.871 41.620 40.800 -0.086 0.000 1.159 212 D HN 0.385 nan 8.370 nan 0.000 0.490 213 G N 3.356 112.112 108.800 -0.073 0.000 2.253 213 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 213 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 213 G C 0.319 175.240 174.900 0.034 0.000 0.998 213 G CA 0.344 45.457 45.100 0.021 0.000 0.621 213 G HN 0.543 nan 8.290 nan 0.000 0.524 214 K N 0.603 120.967 120.400 -0.059 0.000 2.185 214 K HA 0.585 4.905 4.320 0.000 0.000 0.271 214 K C 0.226 176.782 176.600 -0.074 0.000 1.013 214 K CA -0.400 55.834 56.287 -0.087 0.000 0.943 214 K CB 2.048 34.448 32.500 -0.167 0.000 0.998 214 K HN 0.168 nan 8.250 nan 0.000 0.468 215 V N 1.681 121.528 119.914 -0.112 0.000 2.398 215 V HA 0.508 4.628 4.120 0.000 0.000 0.286 215 V C -0.152 175.867 176.094 -0.126 0.000 1.026 215 V CA -0.889 61.298 62.300 -0.187 0.000 0.868 215 V CB 1.288 32.896 31.823 -0.358 0.000 0.982 215 V HN 0.831 nan 8.190 nan 0.000 0.443 216 A N 6.123 128.905 122.820 -0.063 0.000 2.356 216 A HA 0.867 5.187 4.320 0.000 0.000 0.310 216 A C -0.857 176.784 177.584 0.096 0.000 1.075 216 A CA -0.528 51.530 52.037 0.035 0.000 0.746 216 A CB 0.919 19.986 19.000 0.111 0.000 1.221 216 A HN 0.761 nan 8.150 nan 0.000 0.443 217 I N 2.374 122.995 120.570 0.086 0.000 2.336 217 I HA 0.434 4.604 4.170 0.000 0.000 0.292 217 I C -0.677 175.472 176.117 0.054 0.000 0.991 217 I CA -0.652 60.679 61.300 0.052 0.000 1.227 217 I CB 1.817 39.834 38.000 0.029 0.000 1.366 217 I HN 0.309 nan 8.210 nan 0.000 0.466 218 V N 4.704 124.616 119.914 -0.003 0.000 2.444 218 V HA 0.357 4.477 4.120 0.000 0.000 0.294 218 V C 0.301 176.346 176.094 -0.083 0.000 1.022 218 V CA -0.688 61.578 62.300 -0.057 0.000 0.850 218 V CB 1.720 33.465 31.823 -0.130 0.000 0.992 218 V HN 0.858 nan 8.190 nan 0.000 0.426 219 T N 0.570 115.081 114.554 -0.072 0.000 2.874 219 T HA 0.573 4.923 4.350 0.000 0.000 0.281 219 T C 1.047 175.698 174.700 -0.082 0.000 0.994 219 T CA 0.299 62.353 62.100 -0.076 0.000 1.015 219 T CB 1.418 70.253 68.868 -0.055 0.000 1.028 219 T HN 2.008 nan 8.240 nan 0.000 0.523 220 G N 0.244 108.998 108.800 -0.078 0.000 2.273 220 G HA2 -0.045 3.915 3.960 0.000 0.000 0.280 220 G HA3 -0.045 3.915 3.960 0.000 0.000 0.280 220 G C 0.693 175.541 174.900 -0.087 0.000 1.047 220 G CA 0.082 45.140 45.100 -0.070 0.000 0.869 220 G HN 1.497 nan 8.290 nan 0.000 0.502 221 A N -1.004 121.749 122.820 -0.112 0.000 2.275 221 A HA 0.701 5.021 4.320 0.000 0.000 0.212 221 A C 2.451 179.970 177.584 -0.109 0.000 1.201 221 A CA 1.374 53.338 52.037 -0.122 0.000 0.843 221 A CB -0.193 18.722 19.000 -0.141 0.000 0.873 221 A HN 1.710 nan 8.150 nan 0.000 0.492 222 A N -0.078 122.684 122.820 -0.096 0.000 1.898 222 A HA 0.136 4.456 4.320 0.000 0.000 0.216 222 A C 1.357 178.914 177.584 -0.045 0.000 1.181 222 A CA 1.020 53.016 52.037 -0.067 0.000 0.620 222 A CB 0.007 18.989 19.000 -0.031 0.000 0.819 222 A HN 0.488 nan 8.150 nan 0.000 0.442 223 R N -4.326 116.147 120.500 -0.046 0.000 2.781 223 R HA 0.509 4.850 4.340 0.000 0.000 0.269 223 R C 0.489 176.759 176.300 -0.049 0.000 1.025 223 R CA -0.177 55.900 56.100 -0.039 0.000 0.914 223 R CB 1.449 31.733 30.300 -0.026 0.000 1.236 223 R HN 0.760 nan 8.270 nan 0.000 0.465 224 G N 0.940 109.712 108.800 -0.046 0.000 2.528 224 G HA2 -0.324 3.636 3.960 0.000 0.000 0.262 224 G HA3 -0.324 3.636 3.960 0.000 0.000 0.262 224 G C 0.730 175.593 174.900 -0.061 0.000 1.200 224 G CA 0.188 45.257 45.100 -0.052 0.000 0.951 224 G HN 0.533 nan 8.290 nan 0.000 0.566 225 I N 2.100 122.631 120.570 -0.065 0.000 2.286 225 I HA -0.035 4.135 4.170 0.000 0.000 0.248 225 I C 3.078 179.136 176.117 -0.099 0.000 1.115 225 I CA 1.874 63.130 61.300 -0.073 0.000 1.392 225 I CB -0.693 37.270 38.000 -0.062 0.000 1.065 225 I HN 0.690 nan 8.210 nan 0.000 0.418 226 G N 0.681 109.424 108.800 -0.096 0.000 2.476 226 G HA2 -0.305 3.656 3.960 0.000 0.000 0.218 226 G HA3 -0.305 3.656 3.960 0.000 0.000 0.218 226 G C 1.843 176.661 174.900 -0.136 0.000 1.164 226 G CA 0.940 45.967 45.100 -0.121 0.000 0.768 226 G HN 0.505 nan 8.290 nan 0.000 0.560 227 A N -0.061 122.698 122.820 -0.102 0.000 1.930 227 A HA 0.057 4.377 4.320 0.000 0.000 0.217 227 A C 2.512 180.040 177.584 -0.093 0.000 1.175 227 A CA 2.312 54.295 52.037 -0.090 0.000 0.627 227 A CB -0.668 18.296 19.000 -0.060 0.000 0.815 227 A HN 0.306 nan 8.150 nan 0.000 0.443 228 T N 0.154 114.653 114.554 -0.092 0.000 2.904 228 T HA 0.007 4.357 4.350 0.000 0.000 0.267 228 T C 1.742 176.361 174.700 -0.135 0.000 1.059 228 T CA 1.192 63.242 62.100 -0.083 0.000 1.137 228 T CB -0.331 68.501 68.868 -0.060 0.000 0.879 228 T HN 0.415 nan 8.240 nan 0.000 0.467 229 I N 1.622 122.059 120.570 -0.223 0.000 2.142 229 I HA -0.195 3.975 4.170 0.000 0.000 0.240 229 I C 2.976 178.786 176.117 -0.511 0.000 1.078 229 I CA 1.188 62.224 61.300 -0.440 0.000 1.343 229 I CB -0.582 37.098 38.000 -0.533 0.000 1.046 229 I HN 0.184 nan 8.210 nan 0.000 0.405 230 A N 0.574 123.192 122.820 -0.338 0.000 1.884 230 A HA -0.318 4.002 4.320 0.000 0.000 0.219 230 A C 2.194 179.749 177.584 -0.049 0.000 1.197 230 A CA 2.378 54.314 52.037 -0.169 0.000 0.637 230 A CB -0.857 18.078 19.000 -0.109 0.000 0.827 230 A HN 0.513 nan 8.150 nan 0.000 0.450 231 E N -0.755 119.413 120.200 -0.052 0.000 2.051 231 E HA -0.114 4.236 4.350 0.000 0.000 0.192 231 E C 2.011 178.635 176.600 0.040 0.000 0.991 231 E CA 1.278 57.678 56.400 0.001 0.000 0.799 231 E CB -0.290 29.408 29.700 -0.004 0.000 0.748 231 E HN 0.399 nan 8.360 nan 0.000 0.449 232 V N 0.937 120.868 119.914 0.028 0.000 2.343 232 V HA -0.238 3.882 4.120 0.000 0.000 0.247 232 V C 1.994 178.215 176.094 0.211 0.000 1.051 232 V CA 1.467 63.821 62.300 0.090 0.000 1.036 232 V CB -0.495 31.366 31.823 0.065 0.000 0.654 232 V HN 0.200 nan 8.190 nan 0.000 0.451 233 F N 0.993 120.923 119.950 -0.034 0.000 2.095 233 F HA -0.183 4.344 4.527 0.000 0.000 0.298 233 F C 2.489 178.254 175.800 -0.058 0.000 1.104 233 F CA 1.220 59.191 58.000 -0.049 0.000 1.232 233 F CB -1.498 37.473 39.000 -0.049 0.000 0.987 233 F HN 0.149 nan 8.300 nan 0.000 0.475 234 A N -0.221 122.689 122.820 0.149 0.000 1.933 234 A HA -0.202 4.118 4.320 0.000 0.000 0.218 234 A C 2.440 180.039 177.584 0.025 0.000 1.175 234 A CA 1.562 53.627 52.037 0.047 0.000 0.628 234 A CB -0.804 18.220 19.000 0.040 0.000 0.814 234 A HN 0.318 nan 8.150 nan 0.000 0.444 235 R N -0.341 120.192 120.500 0.056 0.000 2.120 235 R HA -0.155 4.185 4.340 0.000 0.000 0.234 235 R C 0.349 176.673 176.300 0.040 0.000 1.123 235 R CA 1.771 57.906 56.100 0.059 0.000 0.975 235 R CB -0.274 30.080 30.300 0.090 0.000 0.866 235 R HN 0.341 nan 8.270 nan 0.000 0.446 236 D N -1.214 119.199 120.400 0.021 0.000 2.340 236 D HA 0.127 4.767 4.640 0.000 0.000 0.220 236 D C 0.786 177.047 176.300 -0.065 0.000 1.039 236 D CA 0.994 54.981 54.000 -0.021 0.000 0.866 236 D CB 0.828 41.607 40.800 -0.035 0.000 0.913 236 D HN 0.553 nan 8.370 nan 0.000 0.523 237 G N -0.242 108.512 108.800 -0.078 0.000 2.184 237 G HA2 -0.124 3.836 3.960 0.000 0.000 0.206 237 G HA3 -0.124 3.836 3.960 0.000 0.000 0.206 237 G C 0.490 175.243 174.900 -0.245 0.000 0.995 237 G CA -0.020 44.998 45.100 -0.138 0.000 0.651 237 G HN 0.551 nan 8.290 nan 0.000 0.511 238 A N 0.794 123.489 122.820 -0.208 0.000 2.322 238 A HA 0.678 4.998 4.320 0.000 0.000 0.269 238 A C 0.166 177.591 177.584 -0.265 0.000 1.094 238 A CA -0.369 51.529 52.037 -0.233 0.000 0.807 238 A CB 0.285 19.167 19.000 -0.197 0.000 1.047 238 A HN 0.425 nan 8.150 nan 0.000 0.487 239 H N 0.899 119.939 119.070 -0.050 0.000 2.517 239 H HA 0.404 4.960 4.556 0.000 0.000 0.317 239 H C -0.716 174.592 175.328 -0.035 0.000 1.080 239 H CA -0.176 55.860 56.048 -0.021 0.000 1.301 239 H CB 1.169 30.911 29.762 -0.033 0.000 1.425 239 H HN 0.313 nan 8.280 nan 0.000 0.471 240 V N 4.296 124.295 119.914 0.142 0.000 2.513 240 V HA 0.138 4.258 4.120 0.000 0.000 0.299 240 V C 0.212 176.366 176.094 0.100 0.000 1.035 240 V CA -0.826 61.541 62.300 0.111 0.000 0.889 240 V CB 2.154 34.037 31.823 0.101 0.000 0.988 240 V HN 0.460 nan 8.190 nan 0.000 0.440 241 V N 4.360 124.319 119.914 0.076 0.000 2.318 241 V HA 0.544 4.664 4.120 0.000 0.000 0.271 241 V C 0.584 176.638 176.094 -0.067 0.000 1.030 241 V CA -0.490 61.835 62.300 0.041 0.000 0.844 241 V CB 1.227 33.107 31.823 0.095 0.000 1.015 241 V HN 0.963 nan 8.190 nan 0.000 0.460 242 A N 7.337 130.076 122.820 -0.135 0.000 2.310 242 A HA 0.713 5.034 4.320 0.000 0.000 0.300 242 A C -0.268 177.147 177.584 -0.283 0.000 1.269 242 A CA -0.224 51.702 52.037 -0.185 0.000 0.909 242 A CB -0.105 18.778 19.000 -0.195 0.000 1.144 242 A HN 0.785 nan 8.150 nan 0.000 0.540 243 I N 2.575 123.009 120.570 -0.226 0.000 2.392 243 I HA 0.406 4.576 4.170 0.000 0.000 0.295 243 I C -0.189 175.804 176.117 -0.207 0.000 0.985 243 I CA -0.263 60.892 61.300 -0.241 0.000 1.221 243 I CB 1.595 39.499 38.000 -0.161 0.000 1.366 243 I HN 0.626 nan 8.210 nan 0.000 0.467 244 D N 3.127 123.389 120.400 -0.230 0.000 2.677 244 D HA 0.346 4.986 4.640 0.000 0.000 0.298 244 D C -1.039 175.247 176.300 -0.024 0.000 1.250 244 D CA -0.241 53.688 54.000 -0.118 0.000 0.888 244 D CB 2.586 43.321 40.800 -0.108 0.000 1.397 244 D HN 0.223 nan 8.370 nan 0.000 0.461 245 V N -0.412 119.530 119.914 0.047 0.000 3.051 245 V HA 0.280 4.400 4.120 0.000 0.000 0.306 245 V C 1.493 177.733 176.094 0.242 0.000 1.083 245 V CA -0.029 62.336 62.300 0.108 0.000 1.104 245 V CB 0.851 32.714 31.823 0.067 0.000 1.027 245 V HN 0.683 nan 8.190 nan 0.000 0.483 246 E N 1.652 121.987 120.200 0.225 0.000 2.171 246 E HA -0.193 4.157 4.350 0.000 0.000 0.197 246 E C 2.157 178.836 176.600 0.131 0.000 0.997 246 E CA 1.846 58.370 56.400 0.207 0.000 0.810 246 E CB -0.110 29.629 29.700 0.065 0.000 0.738 246 E HN 1.069 nan 8.360 nan 0.000 0.467 247 S N -0.355 115.407 115.700 0.103 0.000 2.515 247 S HA 0.045 4.515 4.470 0.000 0.000 0.231 247 S C 1.967 176.626 174.600 0.098 0.000 0.987 247 S CA 0.546 58.785 58.200 0.065 0.000 0.936 247 S CB 0.241 63.465 63.200 0.041 0.000 0.766 247 S HN 0.290 nan 8.310 nan 0.000 0.528 248 A N 1.724 124.644 122.820 0.167 0.000 2.015 248 A HA 0.425 4.745 4.320 0.000 0.000 0.219 248 A C 1.807 179.534 177.584 0.238 0.000 1.163 248 A CA 1.366 53.506 52.037 0.171 0.000 0.646 248 A CB -1.359 17.731 19.000 0.150 0.000 0.806 248 A HN 1.621 nan 8.150 nan 0.000 0.448 249 A N -0.137 122.879 122.820 0.327 0.000 5.391 249 A HA -0.376 3.944 4.320 0.000 0.000 0.315 249 A C 1.579 179.377 177.584 0.357 0.000 1.874 249 A CA 1.959 54.112 52.037 0.194 0.000 0.714 249 A CB -1.630 17.394 19.000 0.040 0.000 1.335 249 A HN 1.091 nan 8.150 nan 0.000 0.382 250 E N 1.193 121.503 120.200 0.183 0.000 2.204 250 E HA -0.232 4.118 4.350 0.000 0.000 0.195 250 E C 1.433 178.135 176.600 0.170 0.000 0.990 250 E CA 1.720 58.229 56.400 0.182 0.000 0.821 250 E CB -0.829 28.927 29.700 0.092 0.000 0.750 250 E HN 0.678 nan 8.360 nan 0.000 0.477 251 N N 1.072 119.856 118.700 0.139 0.000 2.094 251 N HA -0.168 4.572 4.740 0.000 0.000 0.191 251 N C 1.989 177.536 175.510 0.063 0.000 1.023 251 N CA 1.359 54.459 53.050 0.083 0.000 0.857 251 N CB -0.410 38.113 38.487 0.060 0.000 1.013 251 N HN 0.212 nan 8.380 nan 0.000 0.426 252 L N 1.117 122.395 121.223 0.092 0.000 2.109 252 L HA 0.058 4.398 4.340 0.000 0.000 0.207 252 L C 2.159 178.976 176.870 -0.088 0.000 1.086 252 L CA 1.225 56.012 54.840 -0.088 0.000 0.760 252 L CB -0.718 41.129 42.059 -0.354 0.000 0.910 252 L HN 0.103 nan 8.230 nan 0.000 0.437 253 A N -0.984 121.920 122.820 0.140 0.000 1.968 253 A HA -0.169 4.152 4.320 0.000 0.000 0.217 253 A C 2.138 179.769 177.584 0.077 0.000 1.169 253 A CA 1.462 53.593 52.037 0.157 0.000 0.638 253 A CB -0.479 18.725 19.000 0.339 0.000 0.812 253 A HN 0.562 nan 8.150 nan 0.000 0.446 254 E N -0.726 119.516 120.200 0.069 0.000 2.051 254 E HA -0.133 4.217 4.350 0.000 0.000 0.192 254 E C 2.061 178.668 176.600 0.013 0.000 0.991 254 E CA 1.673 58.097 56.400 0.041 0.000 0.799 254 E CB -0.294 29.429 29.700 0.037 0.000 0.748 254 E HN 0.572 nan 8.360 nan 0.000 0.449 255 T N 0.818 115.365 114.554 -0.012 0.000 2.674 255 T HA -0.178 4.172 4.350 0.000 0.000 0.265 255 T C 2.012 176.692 174.700 -0.034 0.000 1.039 255 T CA 1.346 63.426 62.100 -0.034 0.000 1.150 255 T CB -0.313 68.515 68.868 -0.066 0.000 0.864 255 T HN 0.264 nan 8.240 nan 0.000 0.427 256 A N 0.903 123.690 122.820 -0.056 0.000 1.908 256 A HA -0.117 4.203 4.320 0.000 0.000 0.218 256 A C 2.568 180.155 177.584 0.004 0.000 1.181 256 A CA 2.190 54.202 52.037 -0.041 0.000 0.627 256 A CB -1.092 17.860 19.000 -0.080 0.000 0.818 256 A HN 0.447 nan 8.150 nan 0.000 0.445 257 S N -0.686 115.025 115.700 0.017 0.000 2.368 257 S HA -0.205 4.265 4.470 0.000 0.000 0.225 257 S C 2.118 176.735 174.600 0.029 0.000 1.030 257 S CA 1.943 60.163 58.200 0.033 0.000 0.999 257 S CB -0.299 62.926 63.200 0.041 0.000 0.844 257 S HN 0.624 nan 8.310 nan 0.000 0.459 258 K N 0.463 120.876 120.400 0.020 0.000 2.097 258 K HA -0.045 4.276 4.320 0.000 0.000 0.205 258 K C 1.694 178.307 176.600 0.022 0.000 1.050 258 K CA 1.613 57.912 56.287 0.019 0.000 0.938 258 K CB -0.095 32.412 32.500 0.012 0.000 0.718 258 K HN 0.462 nan 8.250 nan 0.000 0.442 259 V N -3.129 116.797 119.914 0.020 0.000 3.647 259 V HA 0.349 4.469 4.120 0.000 0.000 0.279 259 V C 0.742 176.861 176.094 0.042 0.000 1.314 259 V CA 0.387 62.703 62.300 0.027 0.000 1.125 259 V CB -0.140 31.695 31.823 0.020 0.000 0.907 259 V HN 0.358 nan 8.190 nan 0.000 0.434 260 G N -0.454 108.375 108.800 0.048 0.000 2.198 260 G HA2 -0.080 3.880 3.960 0.000 0.000 0.260 260 G HA3 -0.080 3.880 3.960 0.000 0.000 0.260 260 G C 0.467 175.430 174.900 0.105 0.000 1.025 260 G CA 0.469 45.612 45.100 0.072 0.000 0.769 260 G HN 1.359 nan 8.290 nan 0.000 0.507 261 G N -1.398 107.450 108.800 0.080 0.000 3.122 261 G HA2 0.944 4.904 3.960 0.000 0.000 0.180 261 G HA3 0.944 4.904 3.960 0.000 0.000 0.180 261 G C 0.045 174.968 174.900 0.039 0.000 1.279 261 G CA 0.624 45.783 45.100 0.098 0.000 0.987 261 G HN 1.336 nan 8.290 nan 0.000 0.589 262 T N -2.793 111.771 114.554 0.017 0.000 2.908 262 T HA 0.727 5.077 4.350 0.000 0.000 0.290 262 T C -0.373 174.260 174.700 -0.112 0.000 1.034 262 T CA -0.251 61.824 62.100 -0.043 0.000 1.010 262 T CB 1.838 70.621 68.868 -0.140 0.000 1.068 262 T HN 1.188 nan 8.240 nan 0.000 0.481 263 A N 1.936 124.639 122.820 -0.196 0.000 2.292 263 A HA 0.746 5.067 4.320 0.000 0.000 0.319 263 A C -0.833 176.428 177.584 -0.538 0.000 1.206 263 A CA -0.799 50.925 52.037 -0.523 0.000 0.835 263 A CB 0.679 19.151 19.000 -0.880 0.000 1.164 263 A HN 0.885 nan 8.150 nan 0.000 0.505 264 L N 3.276 124.114 121.223 -0.643 0.000 2.342 264 L HA 0.507 4.847 4.340 0.000 0.000 0.276 264 L C -1.210 175.434 176.870 -0.376 0.000 0.997 264 L CA -0.569 53.988 54.840 -0.471 0.000 0.838 264 L CB 0.661 42.348 42.059 -0.620 0.000 1.224 264 L HN 0.717 nan 8.230 nan 0.000 0.416 265 W N 7.229 128.487 121.300 -0.070 0.000 2.335 265 W HA 0.536 5.196 4.660 0.000 0.000 0.306 265 W C -0.725 175.773 176.519 -0.036 0.000 1.216 265 W CA -0.558 56.762 57.345 -0.042 0.000 1.237 265 W CB 1.583 31.031 29.460 -0.020 0.000 1.243 265 W HN 0.435 nan 8.180 nan 0.000 0.493 266 L N 3.592 124.896 121.223 0.136 0.000 2.643 266 L HA 0.232 4.572 4.340 0.000 0.000 0.256 266 L C -1.185 175.713 176.870 0.046 0.000 0.931 266 L CA -0.416 54.466 54.840 0.070 0.000 0.895 266 L CB 1.801 43.867 42.059 0.013 0.000 1.430 266 L HN 0.223 nan 8.230 nan 0.000 0.419 267 D N 2.614 123.039 120.400 0.042 0.000 2.347 267 D HA 0.256 4.897 4.640 0.000 0.000 0.235 267 D C 1.211 177.519 176.300 0.013 0.000 1.149 267 D CA 0.144 54.160 54.000 0.026 0.000 0.850 267 D CB 1.469 42.286 40.800 0.028 0.000 1.061 267 D HN 0.496 nan 8.370 nan 0.000 0.487 268 V N 2.106 122.021 119.914 0.002 0.000 2.867 268 V HA -0.150 3.970 4.120 0.000 0.000 0.260 268 V C 1.841 177.935 176.094 -0.001 0.000 1.099 268 V CA 1.977 64.274 62.300 -0.004 0.000 1.122 268 V CB -1.529 30.286 31.823 -0.014 0.000 0.708 268 V HN 0.670 nan 8.190 nan 0.000 0.490 269 T N -1.379 113.176 114.554 0.002 0.000 3.067 269 T HA 0.349 4.699 4.350 0.000 0.000 0.261 269 T C 1.036 175.742 174.700 0.009 0.000 1.110 269 T CA 0.519 62.621 62.100 0.003 0.000 1.113 269 T CB -0.427 68.442 68.868 0.002 0.000 0.917 269 T HN 1.012 nan 8.240 nan 0.000 0.499 270 A N 2.112 124.940 122.820 0.013 0.000 2.498 270 A HA 0.227 4.547 4.320 0.000 0.000 0.239 270 A C 1.226 178.819 177.584 0.015 0.000 1.068 270 A CA -0.203 51.844 52.037 0.016 0.000 0.766 270 A CB 0.004 19.016 19.000 0.021 0.000 1.003 270 A HN 0.307 nan 8.150 nan 0.000 0.497 271 D N 1.063 121.473 120.400 0.016 0.000 2.158 271 D HA -0.175 4.465 4.640 0.000 0.000 0.197 271 D C 1.143 177.453 176.300 0.017 0.000 0.995 271 D CA 2.016 56.025 54.000 0.016 0.000 0.846 271 D CB -0.074 40.735 40.800 0.016 0.000 0.941 271 D HN 0.809 nan 8.370 nan 0.000 0.456 272 D N -0.099 120.313 120.400 0.020 0.000 2.328 272 D HA 0.108 4.748 4.640 0.000 0.000 0.226 272 D C 1.621 177.936 176.300 0.026 0.000 1.066 272 D CA 0.351 54.365 54.000 0.024 0.000 0.861 272 D CB -0.196 40.619 40.800 0.026 0.000 0.912 272 D HN 0.079 nan 8.370 nan 0.000 0.521 273 A N 0.600 123.433 122.820 0.021 0.000 1.902 273 A HA -0.108 4.212 4.320 0.000 0.000 0.217 273 A C 2.343 179.940 177.584 0.021 0.000 1.181 273 A CA 1.466 53.514 52.037 0.019 0.000 0.623 273 A CB -0.803 18.204 19.000 0.011 0.000 0.818 273 A HN 0.196 nan 8.150 nan 0.000 0.443 274 V N 0.581 120.507 119.914 0.021 0.000 2.427 274 V HA -0.216 3.905 4.120 0.000 0.000 0.248 274 V C 2.087 178.201 176.094 0.033 0.000 1.051 274 V CA 2.195 64.510 62.300 0.024 0.000 1.048 274 V CB -0.724 31.110 31.823 0.020 0.000 0.666 274 V HN 0.511 nan 8.190 nan 0.000 0.456 275 D N -0.063 120.357 120.400 0.033 0.000 2.144 275 D HA -0.132 4.508 4.640 0.000 0.000 0.200 275 D C 2.244 178.576 176.300 0.052 0.000 0.978 275 D CA 1.087 55.110 54.000 0.038 0.000 0.833 275 D CB -0.100 40.719 40.800 0.033 0.000 0.961 275 D HN 0.405 nan 8.370 nan 0.000 0.470 276 K N 0.233 120.664 120.400 0.052 0.000 2.057 276 K HA -0.036 4.284 4.320 0.000 0.000 0.206 276 K C 2.283 178.936 176.600 0.087 0.000 1.050 276 K CA 0.637 56.965 56.287 0.067 0.000 0.935 276 K CB 0.036 32.568 32.500 0.055 0.000 0.715 276 K HN 0.138 nan 8.250 nan 0.000 0.439 277 I N 0.470 121.080 120.570 0.066 0.000 2.286 277 I HA -0.221 3.949 4.170 0.000 0.000 0.245 277 I C 2.136 178.329 176.117 0.127 0.000 1.104 277 I CA 0.831 62.180 61.300 0.082 0.000 1.397 277 I CB -0.138 37.887 38.000 0.042 0.000 1.072 277 I HN 0.022 nan 8.210 nan 0.000 0.417 278 S N 0.284 116.037 115.700 0.089 0.000 2.387 278 S HA -0.285 4.185 4.470 0.000 0.000 0.230 278 S C 1.948 176.605 174.600 0.095 0.000 1.035 278 S CA 1.813 60.062 58.200 0.082 0.000 1.014 278 S CB -0.351 62.882 63.200 0.055 0.000 0.836 278 S HN 0.518 nan 8.310 nan 0.000 0.466 279 E N 0.314 120.576 120.200 0.102 0.000 2.047 279 E HA -0.238 4.112 4.350 0.000 0.000 0.191 279 E C 1.978 178.659 176.600 0.135 0.000 0.987 279 E CA 1.078 57.535 56.400 0.095 0.000 0.799 279 E CB -0.202 29.551 29.700 0.088 0.000 0.752 279 E HN 0.657 nan 8.360 nan 0.000 0.449 280 H N 0.427 119.554 119.070 0.094 0.000 2.352 280 H HA -0.098 4.458 4.556 0.000 0.000 0.299 280 H C 2.077 177.517 175.328 0.187 0.000 1.097 280 H CA 2.027 58.173 56.048 0.164 0.000 1.311 280 H CB -0.102 29.740 29.762 0.132 0.000 1.377 280 H HN 0.151 nan 8.280 nan 0.000 0.504 281 L N -0.267 121.098 121.223 0.237 0.000 2.046 281 L HA -0.160 4.180 4.340 0.000 0.000 0.208 281 L C 2.714 179.634 176.870 0.084 0.000 1.077 281 L CA 1.399 56.354 54.840 0.192 0.000 0.747 281 L CB -0.380 41.784 42.059 0.176 0.000 0.896 281 L HN 0.284 nan 8.230 nan 0.000 0.432 282 R N -0.015 120.512 120.500 0.045 0.000 2.091 282 R HA -0.164 4.176 4.340 0.000 0.000 0.238 282 R C 1.893 178.146 176.300 -0.078 0.000 1.136 282 R CA 1.578 57.675 56.100 -0.005 0.000 0.959 282 R CB -0.448 29.851 30.300 -0.001 0.000 0.856 282 R HN 0.389 nan 8.270 nan 0.000 0.437 283 D N -0.557 119.765 120.400 -0.130 0.000 2.097 283 D HA -0.112 4.528 4.640 0.000 0.000 0.197 283 D C 1.805 177.826 176.300 -0.464 0.000 0.984 283 D CA 1.295 55.111 54.000 -0.307 0.000 0.826 283 D CB -0.116 40.454 40.800 -0.384 0.000 0.973 283 D HN 0.393 nan 8.370 nan 0.000 0.460 284 H N -1.561 117.277 119.070 -0.385 0.000 2.654 284 H HA 0.134 4.690 4.556 0.000 0.000 0.264 284 H C 0.364 175.213 175.328 -0.799 0.000 0.954 284 H CA 0.556 56.217 56.048 -0.644 0.000 1.199 284 H CB 0.922 30.121 29.762 -0.938 0.000 1.446 284 H HN 0.224 nan 8.280 nan 0.000 0.516 285 H N -0.643 118.429 119.070 0.004 0.000 3.064 285 H HA 0.191 4.747 4.556 0.000 0.000 0.232 285 H C 0.950 176.269 175.328 -0.015 0.000 1.308 285 H CA 0.189 56.229 56.048 -0.013 0.000 1.010 285 H CB 0.433 30.202 29.762 0.012 0.000 2.408 285 H HN 0.438 nan 8.280 nan 0.000 0.599 286 G N 0.971 109.798 108.800 0.044 0.000 2.283 286 G HA2 -0.262 3.698 3.960 0.000 0.000 0.280 286 G HA3 -0.262 3.698 3.960 0.000 0.000 0.280 286 G C 1.328 176.249 174.900 0.035 0.000 1.029 286 G CA 0.877 45.991 45.100 0.024 0.000 0.840 286 G HN 1.050 nan 8.290 nan 0.000 0.505 287 G N -2.959 105.870 108.800 0.048 0.000 2.155 287 G HA2 0.340 4.300 3.960 0.000 0.000 0.257 287 G HA3 0.340 4.300 3.960 0.000 0.000 0.257 287 G C 0.405 175.340 174.900 0.058 0.000 0.983 287 G CA 1.851 46.981 45.100 0.049 0.000 0.676 287 G HN 2.265 nan 8.290 nan 0.000 0.528 288 K N -1.014 119.430 120.400 0.074 0.000 2.427 288 K HA 1.048 5.368 4.320 0.000 0.000 0.252 288 K C -0.238 176.387 176.600 0.042 0.000 0.931 288 K CA 0.416 56.732 56.287 0.049 0.000 0.793 288 K CB 2.016 34.533 32.500 0.028 0.000 1.211 288 K HN 1.926 nan 8.250 nan 0.000 0.426 289 A N 0.628 123.459 122.820 0.018 0.000 2.380 289 A HA 0.679 4.999 4.320 0.000 0.000 0.315 289 A C -0.181 177.386 177.584 -0.028 0.000 1.101 289 A CA -0.420 51.606 52.037 -0.018 0.000 0.771 289 A CB 1.053 20.055 19.000 0.003 0.000 1.287 289 A HN 0.754 nan 8.150 nan 0.000 0.436 290 D N 0.174 120.541 120.400 -0.055 0.000 2.324 290 D HA 0.180 4.820 4.640 0.000 0.000 0.212 290 D C -0.099 176.165 176.300 -0.060 0.000 0.984 290 D CA 1.335 55.298 54.000 -0.061 0.000 0.885 290 D CB 0.459 41.206 40.800 -0.090 0.000 0.996 290 D HN 0.504 nan 8.370 nan 0.000 0.505 291 I N 1.277 121.812 120.570 -0.058 0.000 2.533 291 I HA 0.241 4.411 4.170 0.000 0.000 0.290 291 I C -1.283 174.851 176.117 0.027 0.000 1.056 291 I CA -0.920 60.356 61.300 -0.038 0.000 1.057 291 I CB 2.944 40.870 38.000 -0.123 0.000 1.240 291 I HN -0.228 nan 8.210 nan 0.000 0.423 292 L N 7.865 129.114 121.223 0.044 0.000 2.356 292 L HA 0.657 4.997 4.340 0.000 0.000 0.277 292 L C -1.197 175.715 176.870 0.071 0.000 0.996 292 L CA -0.446 54.426 54.840 0.052 0.000 0.822 292 L CB 1.814 43.888 42.059 0.025 0.000 1.256 292 L HN 0.332 nan 8.230 nan 0.000 0.413 293 V N 4.809 124.768 119.914 0.075 0.000 2.334 293 V HA 0.379 4.499 4.120 0.000 0.000 0.281 293 V C -0.128 175.962 176.094 -0.006 0.000 1.016 293 V CA -0.559 61.765 62.300 0.040 0.000 0.832 293 V CB 1.201 33.034 31.823 0.016 0.000 0.999 293 V HN 0.785 nan 8.190 nan 0.000 0.439 294 N N 3.726 122.419 118.700 -0.011 0.000 2.663 294 N HA 0.114 4.854 4.740 0.000 0.000 0.250 294 N C 0.949 176.437 175.510 -0.036 0.000 1.129 294 N CA -0.190 52.844 53.050 -0.026 0.000 0.995 294 N CB 0.144 38.616 38.487 -0.025 0.000 1.324 294 N HN 0.727 nan 8.380 nan 0.000 0.512 295 N N 1.567 120.240 118.700 -0.046 0.000 2.368 295 N HA 0.088 4.828 4.740 0.000 0.000 0.178 295 N C 0.079 175.566 175.510 -0.039 0.000 1.076 295 N CA -0.199 52.821 53.050 -0.050 0.000 0.889 295 N CB 0.368 38.811 38.487 -0.075 0.000 1.040 295 N HN 0.399 nan 8.380 nan 0.000 0.463 296 A N -0.033 122.764 122.820 -0.039 0.000 2.548 296 A HA 0.520 4.840 4.320 0.000 0.000 0.247 296 A C 0.530 178.105 177.584 -0.015 0.000 1.067 296 A CA 0.609 52.629 52.037 -0.029 0.000 0.757 296 A CB -0.495 18.486 19.000 -0.032 0.000 0.996 296 A HN 0.420 nan 8.150 nan 0.000 0.504 297 G N 0.870 109.674 108.800 0.007 0.000 2.673 297 G HA2 0.606 4.567 3.960 0.000 0.000 0.292 297 G HA3 0.606 4.567 3.960 0.000 0.000 0.292 297 G C -0.888 174.049 174.900 0.063 0.000 1.450 297 G CA -0.192 44.934 45.100 0.045 0.000 0.837 297 G HN 1.434 nan 8.290 nan 0.000 0.505 298 I N -1.518 119.105 120.570 0.088 0.000 2.934 298 I HA 0.875 5.045 4.170 0.000 0.000 0.306 298 I C -0.147 176.005 176.117 0.058 0.000 1.110 298 I CA -1.111 60.215 61.300 0.042 0.000 1.019 298 I CB 2.630 40.638 38.000 0.012 0.000 1.227 298 I HN 0.575 nan 8.210 nan 0.000 0.434 299 T N 0.812 115.331 114.554 -0.059 0.000 2.823 299 T HA 0.587 4.937 4.350 0.000 0.000 0.279 299 T C -0.052 174.611 174.700 -0.063 0.000 0.998 299 T CA -0.881 61.142 62.100 -0.129 0.000 0.994 299 T CB 1.703 70.381 68.868 -0.317 0.000 0.960 299 T HN 0.655 nan 8.240 nan 0.000 0.448 300 R N 2.583 123.063 120.500 -0.033 0.000 2.681 300 R HA 0.253 4.593 4.340 0.000 0.000 0.277 300 R C -1.170 175.129 176.300 -0.002 0.000 1.563 300 R CA -0.607 55.485 56.100 -0.013 0.000 1.673 300 R CB 0.372 30.677 30.300 0.008 0.000 1.258 300 R HN 0.701 nan 8.270 nan 0.000 0.650 301 D N 1.680 122.063 120.400 -0.027 0.000 2.424 301 D HA 0.170 4.810 4.640 0.000 0.000 0.244 301 D C 0.060 176.369 176.300 0.016 0.000 1.134 301 D CA 0.710 54.703 54.000 -0.013 0.000 0.881 301 D CB 0.970 41.744 40.800 -0.045 0.000 1.191 301 D HN -0.054 nan 8.370 nan 0.000 0.445 302 K N 1.149 121.573 120.400 0.039 0.000 2.622 302 K HA 0.257 4.577 4.320 0.000 0.000 0.263 302 K C -1.222 175.417 176.600 0.064 0.000 0.947 302 K CA -0.425 55.891 56.287 0.048 0.000 0.885 302 K CB 0.833 33.369 32.500 0.060 0.000 1.362 302 K HN 0.265 nan 8.250 nan 0.000 0.413 303 L N 4.508 125.761 121.223 0.051 0.000 2.506 303 L HA 0.037 4.377 4.340 0.000 0.000 0.281 303 L C 1.455 178.365 176.870 0.067 0.000 1.228 303 L CA -0.210 54.663 54.840 0.054 0.000 0.850 303 L CB 0.139 42.220 42.059 0.037 0.000 1.110 303 L HN 0.683 nan 8.230 nan 0.000 0.496 304 L N 3.449 124.716 121.223 0.073 0.000 2.083 304 L HA -0.171 4.170 4.340 0.000 0.000 0.209 304 L C 2.454 179.343 176.870 0.032 0.000 1.083 304 L CA 2.182 57.066 54.840 0.073 0.000 0.752 304 L CB -0.700 41.398 42.059 0.066 0.000 0.899 304 L HN 0.804 nan 8.230 nan 0.000 0.433 305 A N -0.409 122.424 122.820 0.022 0.000 1.986 305 A HA -0.216 4.104 4.320 0.000 0.000 0.220 305 A C 1.751 179.342 177.584 0.012 0.000 1.171 305 A CA 2.071 54.114 52.037 0.009 0.000 0.640 305 A CB -0.638 18.367 19.000 0.008 0.000 0.811 305 A HN 0.692 nan 8.150 nan 0.000 0.451 306 N N -1.640 117.074 118.700 0.024 0.000 2.203 306 N HA 0.161 4.902 4.740 0.000 0.000 0.207 306 N C 0.147 175.679 175.510 0.037 0.000 1.130 306 N CA -0.078 52.987 53.050 0.025 0.000 0.861 306 N CB 0.133 38.634 38.487 0.024 0.000 1.005 306 N HN 0.566 nan 8.380 nan 0.000 0.507 307 M N 2.746 122.376 119.600 0.051 0.000 2.217 307 M HA 0.027 4.507 4.480 0.000 0.000 0.352 307 M C -0.462 175.877 176.300 0.065 0.000 1.376 307 M CA -0.290 55.060 55.300 0.082 0.000 1.107 307 M CB 0.448 33.127 32.600 0.131 0.000 1.723 307 M HN 0.052 nan 8.290 nan 0.000 0.461 308 D N 2.726 123.172 120.400 0.076 0.000 2.332 308 D HA 0.201 4.841 4.640 0.000 0.000 0.252 308 D C 0.027 176.389 176.300 0.104 0.000 1.050 308 D CA -0.516 53.522 54.000 0.064 0.000 0.970 308 D CB 0.543 41.373 40.800 0.051 0.000 1.141 308 D HN 0.560 nan 8.370 nan 0.000 0.485 309 D N 0.673 121.120 120.400 0.079 0.000 2.133 309 D HA -0.214 4.426 4.640 0.000 0.000 0.192 309 D C 1.955 178.343 176.300 0.147 0.000 1.001 309 D CA 2.595 56.661 54.000 0.110 0.000 0.844 309 D CB -0.584 40.255 40.800 0.064 0.000 0.944 309 D HN 0.605 nan 8.370 nan 0.000 0.447 310 A N 0.692 123.571 122.820 0.099 0.000 1.883 310 A HA -0.222 4.098 4.320 0.000 0.000 0.217 310 A C 2.199 179.841 177.584 0.096 0.000 1.186 310 A CA 1.696 53.783 52.037 0.084 0.000 0.624 310 A CB -0.470 18.563 19.000 0.055 0.000 0.822 310 A HN 0.159 nan 8.150 nan 0.000 0.444 311 R N -1.996 118.571 120.500 0.111 0.000 2.153 311 R HA -0.089 4.252 4.340 0.000 0.000 0.218 311 R C 2.129 178.505 176.300 0.125 0.000 1.072 311 R CA 0.933 57.092 56.100 0.097 0.000 0.990 311 R CB -0.262 30.093 30.300 0.093 0.000 0.889 311 R HN 0.865 nan 8.270 nan 0.000 0.452 312 W N 2.305 123.617 121.300 0.021 0.000 2.380 312 W HA -0.166 4.495 4.660 0.001 0.000 0.317 312 W C 0.762 177.294 176.519 0.021 0.000 1.196 312 W CA 1.436 58.795 57.345 0.023 0.000 1.307 312 W CB -0.194 29.276 29.460 0.017 0.000 1.157 312 W HN 0.039 nan 8.180 nan 0.000 0.483 313 D N 0.526 121.059 120.400 0.221 0.000 2.144 313 D HA -0.124 4.516 4.640 0.000 0.000 0.199 313 D C 2.270 178.571 176.300 0.002 0.000 0.984 313 D CA 1.875 55.953 54.000 0.129 0.000 0.834 313 D CB -0.751 40.141 40.800 0.153 0.000 0.955 313 D HN 0.165 nan 8.370 nan 0.000 0.465 314 A N 0.509 123.332 122.820 0.004 0.000 1.898 314 A HA -0.092 4.228 4.320 0.000 0.000 0.216 314 A C 2.505 180.058 177.584 -0.052 0.000 1.181 314 A CA 0.938 52.969 52.037 -0.011 0.000 0.620 314 A CB -0.615 18.389 19.000 0.006 0.000 0.819 314 A HN 0.139 nan 8.150 nan 0.000 0.442 315 V N 0.186 120.041 119.914 -0.098 0.000 2.379 315 V HA -0.165 3.956 4.120 0.000 0.000 0.245 315 V C 2.478 178.456 176.094 -0.194 0.000 1.044 315 V CA 1.311 63.537 62.300 -0.124 0.000 1.036 315 V CB -0.525 31.211 31.823 -0.146 0.000 0.664 315 V HN 0.490 nan 8.190 nan 0.000 0.453 316 L N -0.075 120.969 121.223 -0.298 0.000 2.131 316 L HA -0.155 4.186 4.340 0.000 0.000 0.210 316 L C 2.628 179.423 176.870 -0.124 0.000 1.092 316 L CA 2.288 56.972 54.840 -0.260 0.000 0.759 316 L CB -1.442 40.452 42.059 -0.275 0.000 0.903 316 L HN 0.410 nan 8.230 nan 0.000 0.435 317 A N -0.478 122.292 122.820 -0.082 0.000 1.840 317 A HA -0.113 4.207 4.320 0.000 0.000 0.214 317 A C 2.352 179.912 177.584 -0.039 0.000 1.198 317 A CA 1.606 53.620 52.037 -0.039 0.000 0.608 317 A CB -0.719 18.272 19.000 -0.015 0.000 0.839 317 A HN 0.182 nan 8.150 nan 0.000 0.443 318 V N 1.053 120.943 119.914 -0.040 0.000 2.261 318 V HA -0.234 3.886 4.120 0.000 0.000 0.246 318 V C 2.094 178.160 176.094 -0.047 0.000 1.047 318 V CA 2.271 64.551 62.300 -0.033 0.000 1.015 318 V CB -1.033 30.778 31.823 -0.021 0.000 0.642 318 V HN 0.556 nan 8.190 nan 0.000 0.446 319 N N -0.876 117.781 118.700 -0.071 0.000 2.395 319 N HA 0.040 4.781 4.740 0.000 0.000 0.175 319 N C 1.289 176.734 175.510 -0.107 0.000 1.029 319 N CA 0.704 53.696 53.050 -0.096 0.000 0.897 319 N CB 0.312 38.712 38.487 -0.144 0.000 0.991 319 N HN 0.391 nan 8.380 nan 0.000 0.441 320 L N -1.032 120.132 121.223 -0.100 0.000 2.666 320 L HA 0.317 4.657 4.340 0.000 0.000 0.184 320 L C 1.315 178.153 176.870 -0.054 0.000 1.092 320 L CA 0.602 55.390 54.840 -0.086 0.000 0.857 320 L CB -0.650 41.348 42.059 -0.102 0.000 1.281 320 L HN -0.170 nan 8.230 nan 0.000 0.489 321 L N 0.603 121.799 121.223 -0.045 0.000 2.056 321 L HA 0.026 4.366 4.340 0.000 0.000 0.207 321 L C 2.667 179.525 176.870 -0.020 0.000 1.078 321 L CA 2.001 56.827 54.840 -0.023 0.000 0.749 321 L CB -1.422 40.630 42.059 -0.012 0.000 0.901 321 L HN 0.342 nan 8.230 nan 0.000 0.433 322 A N -0.148 122.657 122.820 -0.024 0.000 1.873 322 A HA -0.072 4.248 4.320 0.000 0.000 0.215 322 A C 0.100 177.673 177.584 -0.019 0.000 1.186 322 A CA 1.486 53.513 52.037 -0.018 0.000 0.616 322 A CB -1.855 17.134 19.000 -0.018 0.000 0.823 322 A HN 0.289 nan 8.150 nan 0.000 0.442 323 P HA -0.132 nan 4.420 nan 0.000 0.218 323 P C 1.599 178.887 177.300 -0.019 0.000 1.148 323 P CA 0.789 63.874 63.100 -0.025 0.000 0.822 323 P CB -0.018 31.661 31.700 -0.036 0.000 0.784 324 L N -0.303 120.909 121.223 -0.019 0.000 2.027 324 L HA -0.084 4.256 4.340 0.000 0.000 0.206 324 L C 2.435 179.302 176.870 -0.006 0.000 1.074 324 L CA 1.922 56.755 54.840 -0.013 0.000 0.745 324 L CB -0.998 41.053 42.059 -0.012 0.000 0.898 324 L HN -0.254 nan 8.230 nan 0.000 0.433 325 R N -0.141 120.356 120.500 -0.005 0.000 2.081 325 R HA -0.088 4.252 4.340 0.000 0.000 0.235 325 R C 2.130 178.430 176.300 0.001 0.000 1.131 325 R CA 1.823 57.922 56.100 -0.000 0.000 0.960 325 R CB -1.031 29.270 30.300 0.001 0.000 0.856 325 R HN 0.482 nan 8.270 nan 0.000 0.436 326 L N -0.230 120.993 121.223 -0.001 0.000 2.042 326 L HA -0.179 4.162 4.340 0.000 0.000 0.210 326 L C 2.156 179.028 176.870 0.003 0.000 1.076 326 L CA 2.084 56.925 54.840 0.001 0.000 0.749 326 L CB -0.903 41.154 42.059 -0.003 0.000 0.893 326 L HN 0.289 nan 8.230 nan 0.000 0.432 327 T N -0.779 113.775 114.554 0.000 0.000 2.708 327 T HA -0.180 4.170 4.350 0.000 0.000 0.266 327 T C 1.773 176.475 174.700 0.003 0.000 1.037 327 T CA 1.380 63.480 62.100 0.001 0.000 1.146 327 T CB -0.123 68.743 68.868 -0.002 0.000 0.865 327 T HN 0.391 nan 8.240 nan 0.000 0.435 328 E N 0.357 120.558 120.200 0.003 0.000 2.112 328 E HA 0.024 4.374 4.350 0.000 0.000 0.190 328 E C 2.563 179.167 176.600 0.007 0.000 0.979 328 E CA 0.615 57.018 56.400 0.004 0.000 0.814 328 E CB -0.302 29.401 29.700 0.004 0.000 0.762 328 E HN 0.507 nan 8.360 nan 0.000 0.460 329 G N 1.592 110.397 108.800 0.008 0.000 2.459 329 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 329 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 329 G C 1.571 176.480 174.900 0.014 0.000 1.183 329 G CA 0.585 45.691 45.100 0.011 0.000 0.776 329 G HN 0.082 nan 8.290 nan 0.000 0.552 330 L N 0.141 121.372 121.223 0.014 0.000 2.156 330 L HA -0.019 4.321 4.340 0.000 0.000 0.208 330 L C 2.941 179.820 176.870 0.014 0.000 1.095 330 L CA 0.199 55.050 54.840 0.017 0.000 0.770 330 L CB -0.348 41.722 42.059 0.019 0.000 0.914 330 L HN 0.096 nan 8.230 nan 0.000 0.439 331 V N 0.119 120.039 119.914 0.010 0.000 2.379 331 V HA -0.119 4.001 4.120 0.000 0.000 0.245 331 V C 2.623 178.722 176.094 0.008 0.000 1.044 331 V CA 1.842 64.146 62.300 0.007 0.000 1.036 331 V CB -1.033 30.793 31.823 0.005 0.000 0.664 331 V HN 0.530 nan 8.190 nan 0.000 0.453 332 G N 1.547 110.352 108.800 0.008 0.000 2.422 332 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 332 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 332 G C 1.142 176.048 174.900 0.010 0.000 1.146 332 G CA 1.021 46.126 45.100 0.008 0.000 0.769 332 G HN 0.704 nan 8.290 nan 0.000 0.547 333 N N -0.258 118.449 118.700 0.012 0.000 2.268 333 N HA 0.264 5.004 4.740 0.000 0.000 0.204 333 N C 1.384 176.902 175.510 0.014 0.000 1.124 333 N CA 0.454 53.512 53.050 0.014 0.000 0.838 333 N CB -0.007 38.490 38.487 0.017 0.000 0.994 333 N HN 0.454 nan 8.380 nan 0.000 0.489 334 G N -0.721 108.087 108.800 0.012 0.000 2.179 334 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 334 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 334 G C 1.083 175.992 174.900 0.015 0.000 0.977 334 G CA 0.517 45.624 45.100 0.011 0.000 0.641 334 G HN 0.362 nan 8.290 nan 0.000 0.533 335 S N -0.445 115.267 115.700 0.020 0.000 2.383 335 S HA 0.099 4.569 4.470 0.000 0.000 0.229 335 S C 1.129 175.740 174.600 0.020 0.000 1.030 335 S CA 1.130 59.346 58.200 0.027 0.000 1.002 335 S CB 0.031 63.252 63.200 0.035 0.000 0.829 335 S HN 0.576 nan 8.310 nan 0.000 0.467 336 I N 1.034 121.611 120.570 0.013 0.000 2.382 336 I HA 0.492 4.662 4.170 0.000 0.000 0.286 336 I C 0.583 176.700 176.117 0.001 0.000 1.002 336 I CA -0.598 60.705 61.300 0.004 0.000 1.135 336 I CB 1.723 39.725 38.000 0.004 0.000 1.288 336 I HN 0.160 nan 8.210 nan 0.000 0.448 337 G N 4.223 113.021 108.800 -0.003 0.000 3.212 337 G HA2 0.306 4.266 3.960 0.000 0.000 0.188 337 G HA3 0.306 4.266 3.960 0.000 0.000 0.188 337 G C -0.710 174.185 174.900 -0.008 0.000 1.254 337 G CA -0.472 44.626 45.100 -0.004 0.000 0.957 337 G HN 0.565 nan 8.290 nan 0.000 0.596 338 E N -0.246 119.949 120.200 -0.008 0.000 2.529 338 E HA 0.335 4.685 4.350 0.000 0.000 0.259 338 E C 1.200 177.790 176.600 -0.017 0.000 0.966 338 E CA 1.272 57.666 56.400 -0.011 0.000 0.937 338 E CB -0.045 29.649 29.700 -0.009 0.000 0.923 338 E HN 1.260 nan 8.360 nan 0.000 0.468 339 G N 2.721 111.510 108.800 -0.019 0.000 2.176 339 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 339 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 339 G C 0.467 175.347 174.900 -0.033 0.000 0.979 339 G CA -0.154 44.929 45.100 -0.028 0.000 0.641 339 G HN 0.883 nan 8.290 nan 0.000 0.530 340 G N -0.474 108.310 108.800 -0.025 0.000 2.594 340 G HA2 0.537 4.497 3.960 0.000 0.000 0.243 340 G HA3 0.537 4.497 3.960 0.000 0.000 0.243 340 G C -0.053 174.832 174.900 -0.025 0.000 1.229 340 G CA -0.303 44.782 45.100 -0.026 0.000 0.843 340 G HN 0.408 nan 8.290 nan 0.000 0.578 341 R N -0.119 120.365 120.500 -0.027 0.000 2.574 341 R HA 0.449 4.789 4.340 0.000 0.000 0.288 341 R C -1.499 174.800 176.300 -0.003 0.000 1.004 341 R CA -0.664 55.424 56.100 -0.020 0.000 0.895 341 R CB 2.020 32.295 30.300 -0.041 0.000 1.191 341 R HN 0.317 nan 8.270 nan 0.000 0.444 342 V N 4.556 124.473 119.914 0.005 0.000 2.540 342 V HA 0.573 4.694 4.120 0.000 0.000 0.302 342 V C -0.429 175.676 176.094 0.018 0.000 1.035 342 V CA -0.809 61.499 62.300 0.013 0.000 0.873 342 V CB 2.032 33.858 31.823 0.006 0.000 0.992 342 V HN 0.549 nan 8.190 nan 0.000 0.428 343 I N 3.489 124.076 120.570 0.029 0.000 2.478 343 I HA 0.701 4.871 4.170 0.000 0.000 0.287 343 I C 0.560 176.682 176.117 0.009 0.000 1.042 343 I CA 0.029 61.344 61.300 0.025 0.000 1.067 343 I CB 2.023 40.055 38.000 0.053 0.000 1.233 343 I HN 0.688 nan 8.210 nan 0.000 0.431 344 G N 5.832 114.628 108.800 -0.007 0.000 2.389 344 G HA2 0.603 4.563 3.960 0.000 0.000 0.328 344 G HA3 0.603 4.563 3.960 0.000 0.000 0.328 344 G C -0.743 174.141 174.900 -0.027 0.000 1.133 344 G CA -0.595 44.492 45.100 -0.022 0.000 0.891 344 G HN 0.386 nan 8.290 nan 0.000 0.485 345 L N 2.528 123.729 121.223 -0.036 0.000 2.295 345 L HA 0.253 4.593 4.340 0.000 0.000 0.288 345 L C 1.023 177.859 176.870 -0.058 0.000 1.079 345 L CA 0.135 54.953 54.840 -0.035 0.000 0.830 345 L CB 0.498 42.540 42.059 -0.029 0.000 1.200 345 L HN 0.583 nan 8.230 nan 0.000 0.438 346 S N 2.951 118.620 115.700 -0.053 0.000 2.397 346 S HA 0.593 5.063 4.470 0.000 0.000 0.261 346 S C 0.070 174.634 174.600 -0.059 0.000 1.187 346 S CA -0.212 57.941 58.200 -0.078 0.000 1.023 346 S CB 1.322 64.484 63.200 -0.062 0.000 1.103 346 S HN 0.664 nan 8.310 nan 0.000 0.474 347 S N -1.418 114.254 115.700 -0.047 0.000 2.578 347 S HA 0.405 4.875 4.470 0.000 0.000 0.272 347 S C 0.496 175.111 174.600 0.025 0.000 1.145 347 S CA -0.644 57.565 58.200 0.015 0.000 0.835 347 S CB 0.444 63.665 63.200 0.035 0.000 1.104 347 S HN 0.605 nan 8.310 nan 0.000 0.458 348 I N 2.329 122.935 120.570 0.060 0.000 2.394 348 I HA -0.103 4.067 4.170 0.000 0.000 0.251 348 I C 2.567 178.721 176.117 0.061 0.000 1.136 348 I CA 1.436 62.768 61.300 0.054 0.000 1.425 348 I CB -0.473 37.568 38.000 0.068 0.000 1.079 348 I HN 0.786 nan 8.210 nan 0.000 0.425 349 A N 0.914 123.794 122.820 0.099 0.000 1.940 349 A HA -0.192 4.128 4.320 0.000 0.000 0.219 349 A C 2.402 180.014 177.584 0.048 0.000 1.176 349 A CA 1.977 54.081 52.037 0.112 0.000 0.631 349 A CB -1.356 17.790 19.000 0.243 0.000 0.814 349 A HN 0.466 nan 8.150 nan 0.000 0.446 350 G N -0.589 108.206 108.800 -0.009 0.000 2.448 350 G HA2 -0.086 3.875 3.960 0.000 0.000 0.219 350 G HA3 -0.086 3.875 3.960 0.000 0.000 0.219 350 G C 1.434 176.324 174.900 -0.017 0.000 1.127 350 G CA 1.138 46.209 45.100 -0.049 0.000 0.766 350 G HN 0.517 nan 8.290 nan 0.000 0.552 351 I N 0.152 120.722 120.570 0.000 0.000 2.556 351 I HA 0.150 4.321 4.170 0.000 0.000 0.251 351 I C 2.818 178.945 176.117 0.017 0.000 1.105 351 I CA 0.898 62.201 61.300 0.006 0.000 1.436 351 I CB 0.167 38.169 38.000 0.005 0.000 1.139 351 I HN 0.174 nan 8.210 nan 0.000 0.438 352 A N 0.378 123.214 122.820 0.027 0.000 2.252 352 A HA 0.506 4.826 4.320 0.000 0.000 0.213 352 A C 1.169 178.776 177.584 0.038 0.000 1.188 352 A CA 0.499 52.556 52.037 0.032 0.000 0.863 352 A CB -0.323 18.699 19.000 0.037 0.000 0.893 352 A HN 0.459 nan 8.150 nan 0.000 0.495 353 G N -0.701 108.125 108.800 0.043 0.000 2.755 353 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 353 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 353 G C -0.799 174.139 174.900 0.063 0.000 1.427 353 G CA -0.006 45.126 45.100 0.053 0.000 0.873 353 G HN 0.899 nan 8.290 nan 0.000 0.580 354 N N -1.015 117.729 118.700 0.074 0.000 2.308 354 N HA 0.482 5.223 4.740 0.000 0.000 0.283 354 N C -0.078 175.470 175.510 0.064 0.000 1.105 354 N CA -0.762 52.330 53.050 0.070 0.000 0.840 354 N CB 1.682 40.218 38.487 0.083 0.000 1.633 354 N HN 0.819 nan 8.380 nan 0.000 0.476 355 R N 1.640 122.169 120.500 0.049 0.000 2.522 355 R HA 0.346 4.686 4.340 0.000 0.000 0.284 355 R C 0.637 176.962 176.300 0.043 0.000 1.032 355 R CA 1.551 57.678 56.100 0.044 0.000 1.049 355 R CB -0.209 30.111 30.300 0.034 0.000 0.956 355 R HN 0.850 nan 8.270 nan 0.000 0.422 356 G N 2.956 111.786 108.800 0.050 0.000 2.179 356 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 356 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 356 G C 0.242 175.179 174.900 0.061 0.000 0.977 356 G CA 0.410 45.539 45.100 0.048 0.000 0.641 356 G HN 0.659 nan 8.290 nan 0.000 0.533 357 Q N 0.125 119.974 119.800 0.083 0.000 2.144 357 Q HA 0.183 4.523 4.340 0.000 0.000 0.305 357 Q C 1.892 177.970 176.000 0.131 0.000 0.876 357 Q CA 0.559 56.429 55.803 0.112 0.000 1.130 357 Q CB 0.537 29.353 28.738 0.130 0.000 1.267 357 Q HN 0.612 nan 8.270 nan 0.000 0.433 358 T N -1.522 113.122 114.554 0.149 0.000 2.788 358 T HA -0.191 4.159 4.350 0.000 0.000 0.268 358 T C 1.616 176.405 174.700 0.147 0.000 1.044 358 T CA 1.787 64.007 62.100 0.199 0.000 1.139 358 T CB -0.175 68.858 68.868 0.276 0.000 0.867 358 T HN 0.342 nan 8.240 nan 0.000 0.454 359 N N 1.226 119.956 118.700 0.049 0.000 2.058 359 N HA -0.169 4.571 4.740 0.000 0.000 0.191 359 N C 1.757 177.104 175.510 -0.272 0.000 1.037 359 N CA 1.774 54.556 53.050 -0.446 0.000 0.848 359 N CB -1.320 36.941 38.487 -0.377 0.000 1.021 359 N HN 0.540 nan 8.380 nan 0.000 0.422 360 Y N 1.143 121.333 120.300 -0.183 0.000 2.114 360 Y HA 0.009 4.559 4.550 0.000 0.000 0.284 360 Y C 2.694 178.529 175.900 -0.108 0.000 1.143 360 Y CA 2.139 60.157 58.100 -0.138 0.000 1.135 360 Y CB -0.793 37.618 38.460 -0.082 0.000 0.980 360 Y HN 0.194 nan 8.280 nan 0.000 0.499 361 A N -0.883 121.940 122.820 0.005 0.000 1.933 361 A HA -0.195 4.125 4.320 0.000 0.000 0.218 361 A C 2.230 179.750 177.584 -0.106 0.000 1.175 361 A CA 2.257 54.259 52.037 -0.058 0.000 0.628 361 A CB -1.369 17.660 19.000 0.048 0.000 0.814 361 A HN 0.524 nan 8.150 nan 0.000 0.444 362 T N 0.201 114.701 114.554 -0.091 0.000 2.720 362 T HA -0.176 4.174 4.350 0.000 0.000 0.268 362 T C 2.196 176.805 174.700 -0.151 0.000 1.037 362 T CA 2.339 64.390 62.100 -0.081 0.000 1.144 362 T CB -0.667 68.171 68.868 -0.050 0.000 0.864 362 T HN 0.859 nan 8.240 nan 0.000 0.444 363 T N 0.267 114.671 114.554 -0.250 0.000 2.904 363 T HA 0.003 4.354 4.350 0.000 0.000 0.267 363 T C 1.907 176.455 174.700 -0.253 0.000 1.059 363 T CA 0.633 62.580 62.100 -0.254 0.000 1.137 363 T CB -0.080 68.610 68.868 -0.296 0.000 0.879 363 T HN 0.144 nan 8.240 nan 0.000 0.467 364 K N 1.425 121.627 120.400 -0.329 0.000 2.116 364 K HA 0.357 4.677 4.320 0.000 0.000 0.203 364 K C 2.702 179.207 176.600 -0.159 0.000 1.052 364 K CA 1.114 57.227 56.287 -0.289 0.000 0.952 364 K CB -0.881 31.379 32.500 -0.399 0.000 0.729 364 K HN 0.498 nan 8.250 nan 0.000 0.446 365 A N 1.204 123.950 122.820 -0.123 0.000 1.933 365 A HA -0.060 4.260 4.320 0.000 0.000 0.218 365 A C 2.434 179.981 177.584 -0.062 0.000 1.175 365 A CA 1.953 53.950 52.037 -0.068 0.000 0.628 365 A CB -1.087 17.889 19.000 -0.039 0.000 0.814 365 A HN 0.349 nan 8.150 nan 0.000 0.444 366 G N -0.567 108.187 108.800 -0.078 0.000 2.469 366 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 366 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 366 G C 1.532 176.394 174.900 -0.064 0.000 1.150 366 G CA 1.609 46.670 45.100 -0.064 0.000 0.763 366 G HN 0.468 nan 8.290 nan 0.000 0.561 367 M N 0.306 119.854 119.600 -0.087 0.000 2.175 367 M HA 0.176 4.656 4.480 0.000 0.000 0.264 367 M C 2.312 178.580 176.300 -0.053 0.000 1.063 367 M CA 1.091 56.347 55.300 -0.074 0.000 1.119 367 M CB -0.275 32.268 32.600 -0.094 0.000 1.377 367 M HN 0.239 nan 8.290 nan 0.000 0.415 368 I N -0.609 119.929 120.570 -0.053 0.000 2.286 368 I HA -0.217 3.953 4.170 0.000 0.000 0.248 368 I C 2.332 178.433 176.117 -0.026 0.000 1.115 368 I CA 1.351 62.630 61.300 -0.036 0.000 1.392 368 I CB -1.118 36.862 38.000 -0.033 0.000 1.065 368 I HN 0.482 nan 8.210 nan 0.000 0.418 369 G N 1.172 109.956 108.800 -0.027 0.000 2.418 369 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 369 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 369 G C 1.683 176.573 174.900 -0.016 0.000 1.158 369 G CA 0.565 45.654 45.100 -0.017 0.000 0.771 369 G HN 0.307 nan 8.290 nan 0.000 0.545 370 I N 0.968 121.525 120.570 -0.022 0.000 2.163 370 I HA -0.210 3.960 4.170 0.000 0.000 0.243 370 I C 3.011 179.120 176.117 -0.014 0.000 1.085 370 I CA 1.651 62.941 61.300 -0.018 0.000 1.347 370 I CB -0.654 37.332 38.000 -0.023 0.000 1.044 370 I HN 0.102 nan 8.210 nan 0.000 0.408 371 T N 0.102 114.646 114.554 -0.017 0.000 2.720 371 T HA -0.236 4.114 4.350 0.000 0.000 0.268 371 T C 1.870 176.566 174.700 -0.007 0.000 1.037 371 T CA 1.459 63.551 62.100 -0.012 0.000 1.144 371 T CB -0.280 68.578 68.868 -0.016 0.000 0.864 371 T HN 0.444 nan 8.240 nan 0.000 0.444 372 Q N 0.382 120.177 119.800 -0.008 0.000 2.137 372 Q HA 0.165 4.506 4.340 0.000 0.000 0.198 372 Q C 2.713 178.712 176.000 -0.002 0.000 0.960 372 Q CA 1.096 56.896 55.803 -0.004 0.000 0.847 372 Q CB -0.215 28.521 28.738 -0.004 0.000 0.915 372 Q HN 0.540 nan 8.270 nan 0.000 0.448 373 A N 0.895 123.713 122.820 -0.003 0.000 1.897 373 A HA -0.069 4.251 4.320 0.000 0.000 0.215 373 A C 1.953 179.536 177.584 -0.001 0.000 1.181 373 A CA 0.907 52.943 52.037 -0.001 0.000 0.620 373 A CB -0.384 18.615 19.000 -0.002 0.000 0.821 373 A HN 0.256 nan 8.150 nan 0.000 0.443 374 L N -0.978 120.244 121.223 -0.002 0.000 2.446 374 L HA 0.030 4.370 4.340 0.000 0.000 0.219 374 L C 2.886 179.757 176.870 0.001 0.000 1.116 374 L CA 0.573 55.412 54.840 -0.001 0.000 0.844 374 L CB -0.643 41.415 42.059 -0.002 0.000 0.970 374 L HN 0.415 nan 8.230 nan 0.000 0.457 375 A N 1.552 124.372 122.820 0.001 0.000 1.892 375 A HA -0.162 4.158 4.320 0.000 0.000 0.218 375 A C 0.012 177.598 177.584 0.004 0.000 1.188 375 A CA 1.870 53.909 52.037 0.003 0.000 0.631 375 A CB -1.736 17.267 19.000 0.005 0.000 0.822 375 A HN 0.276 nan 8.150 nan 0.000 0.447 376 P HA -0.086 nan 4.420 nan 0.000 0.215 376 P C 1.769 179.070 177.300 0.003 0.000 1.157 376 P CA 1.743 64.845 63.100 0.003 0.000 0.868 376 P CB -0.407 31.294 31.700 0.002 0.000 0.788 377 G N -0.318 108.483 108.800 0.002 0.000 2.418 377 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 377 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 377 G C 1.494 176.395 174.900 0.002 0.000 1.158 377 G CA 0.469 45.570 45.100 0.002 0.000 0.771 377 G HN 0.212 nan 8.290 nan 0.000 0.545 378 L N 0.511 121.735 121.223 0.002 0.000 2.217 378 L HA 0.061 4.401 4.340 0.000 0.000 0.211 378 L C 3.337 180.208 176.870 0.002 0.000 1.107 378 L CA 0.667 55.508 54.840 0.001 0.000 0.783 378 L CB -0.302 41.758 42.059 0.001 0.000 0.919 378 L HN 0.311 nan 8.230 nan 0.000 0.442 379 A N 0.357 123.178 122.820 0.003 0.000 1.933 379 A HA -0.166 4.154 4.320 0.000 0.000 0.218 379 A C 2.524 180.110 177.584 0.002 0.000 1.175 379 A CA 1.616 53.655 52.037 0.004 0.000 0.628 379 A CB -0.550 18.453 19.000 0.005 0.000 0.814 379 A HN 0.384 nan 8.150 nan 0.000 0.444 380 A N -0.397 122.424 122.820 0.002 0.000 2.019 380 A HA -0.123 4.197 4.320 0.000 0.000 0.219 380 A C 1.933 179.517 177.584 0.001 0.000 1.164 380 A CA 1.734 53.772 52.037 0.001 0.000 0.644 380 A CB -0.309 18.692 19.000 0.001 0.000 0.805 380 A HN 0.533 nan 8.150 nan 0.000 0.449 381 K N -1.409 118.991 120.400 0.000 0.000 2.387 381 K HA 0.288 4.609 4.320 0.000 0.000 0.198 381 K C 0.816 177.415 176.600 -0.002 0.000 1.022 381 K CA 0.417 56.703 56.287 -0.001 0.000 1.128 381 K CB 0.129 32.629 32.500 -0.000 0.000 0.853 381 K HN 0.585 nan 8.250 nan 0.000 0.523 382 G N 1.909 110.708 108.800 -0.002 0.000 2.176 382 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 382 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 382 G C -0.110 174.787 174.900 -0.006 0.000 1.024 382 G CA -0.069 45.029 45.100 -0.004 0.000 0.755 382 G HN 0.259 nan 8.290 nan 0.000 0.507 383 I N 0.962 121.530 120.570 -0.003 0.000 2.509 383 I HA 0.532 4.702 4.170 0.000 0.000 0.293 383 I C 0.651 176.767 176.117 -0.001 0.000 1.020 383 I CA -0.521 60.776 61.300 -0.005 0.000 1.088 383 I CB 2.286 40.284 38.000 -0.004 0.000 1.267 383 I HN 0.252 nan 8.210 nan 0.000 0.430 384 T N 4.246 118.799 114.554 -0.002 0.000 2.929 384 T HA 0.749 5.099 4.350 0.000 0.000 0.284 384 T C -0.614 174.088 174.700 0.003 0.000 1.014 384 T CA -0.663 61.439 62.100 0.003 0.000 1.051 384 T CB 2.142 71.014 68.868 0.006 0.000 1.028 384 T HN 0.523 nan 8.240 nan 0.000 0.485 385 I N 2.114 122.687 120.570 0.005 0.000 2.534 385 I HA 0.503 4.673 4.170 0.000 0.000 0.288 385 I C -1.491 174.629 176.117 0.004 0.000 1.077 385 I CA -0.726 60.576 61.300 0.004 0.000 1.051 385 I CB 1.460 39.460 38.000 0.001 0.000 1.234 385 I HN 0.727 nan 8.210 nan 0.000 0.425 386 N N 5.228 123.930 118.700 0.003 0.000 2.571 386 N HA 0.821 5.561 4.740 0.000 0.000 0.273 386 N C -1.487 174.018 175.510 -0.007 0.000 1.340 386 N CA -0.666 52.384 53.050 0.000 0.000 0.789 386 N CB 2.308 40.799 38.487 0.007 0.000 1.514 386 N HN 0.604 nan 8.380 nan 0.000 0.499 387 A N 0.262 123.073 122.820 -0.016 0.000 2.454 387 A HA 0.713 5.033 4.320 0.000 0.000 0.302 387 A C -1.120 176.449 177.584 -0.024 0.000 1.079 387 A CA -0.537 51.487 52.037 -0.021 0.000 0.731 387 A CB 1.438 20.421 19.000 -0.030 0.000 1.299 387 A HN 0.302 nan 8.150 nan 0.000 0.413 388 V N 0.808 120.712 119.914 -0.017 0.000 2.555 388 V HA 0.687 4.807 4.120 0.000 0.000 0.302 388 V C 0.211 176.303 176.094 -0.003 0.000 1.038 388 V CA -0.042 62.254 62.300 -0.006 0.000 0.887 388 V CB 1.718 33.547 31.823 0.010 0.000 0.991 388 V HN 1.361 nan 8.190 nan 0.000 0.434 389 A N 6.979 129.801 122.820 0.004 0.000 2.508 389 A HA 0.797 5.117 4.320 0.000 0.000 0.336 389 A C -2.583 175.029 177.584 0.047 0.000 1.360 389 A CA -1.452 50.592 52.037 0.013 0.000 0.841 389 A CB 0.233 19.232 19.000 -0.001 0.000 1.136 389 A HN 0.640 nan 8.150 nan 0.000 0.489 390 P HA 0.326 nan 4.420 nan 0.000 0.271 390 P C 0.890 178.256 177.300 0.111 0.000 1.216 390 P CA 0.243 63.404 63.100 0.101 0.000 0.776 390 P CB 1.327 33.071 31.700 0.073 0.000 0.881 391 G N 1.250 110.153 108.800 0.172 0.000 3.411 391 G HA2 0.181 4.141 3.960 0.000 0.000 0.186 391 G HA3 0.181 4.141 3.960 0.000 0.000 0.186 391 G C -0.950 174.079 174.900 0.214 0.000 1.766 391 G CA -0.230 44.982 45.100 0.188 0.000 0.971 391 G HN 0.435 nan 8.290 nan 0.000 0.590 392 F N 1.575 121.633 119.950 0.179 0.000 2.413 392 F HA 0.512 5.039 4.527 0.000 0.000 0.359 392 F C -0.503 175.353 175.800 0.093 0.000 1.122 392 F CA -1.028 57.046 58.000 0.124 0.000 1.160 392 F CB 0.593 39.660 39.000 0.111 0.000 1.146 392 F HN -0.138 nan 8.300 nan 0.000 0.514 393 I N 5.925 126.400 120.570 -0.159 0.000 2.418 393 I HA 0.229 4.399 4.170 0.000 0.000 0.287 393 I C 0.304 176.298 176.117 -0.206 0.000 1.008 393 I CA -0.848 60.382 61.300 -0.118 0.000 1.104 393 I CB 1.294 39.235 38.000 -0.098 0.000 1.264 393 I HN 0.497 nan 8.210 nan 0.000 0.438 411 R N 0.734 121.235 120.500 0.002 0.000 2.423 411 R HA 0.605 4.945 4.340 0.000 0.000 0.248 411 R C 0.759 177.061 176.300 0.004 0.000 1.019 411 R CA 0.879 56.980 56.100 0.003 0.000 1.119 411 R CB -0.750 29.551 30.300 0.002 0.000 1.176 411 R HN 0.376 nan 8.270 nan 0.000 0.526 412 L N 2.502 123.728 121.223 0.004 0.000 2.796 412 L HA 0.297 4.637 4.340 0.000 0.000 0.235 412 L C -0.719 176.155 176.870 0.008 0.000 1.344 412 L CA -0.746 54.097 54.840 0.006 0.000 1.245 412 L CB -0.953 41.109 42.059 0.004 0.000 1.556 412 L HN 0.748 nan 8.230 nan 0.000 0.423 413 N N -4.035 114.670 118.700 0.008 0.000 2.823 413 N HA 0.217 4.958 4.740 0.000 0.000 0.251 413 N C 0.362 175.878 175.510 0.010 0.000 1.392 413 N CA -0.466 52.590 53.050 0.010 0.000 0.864 413 N CB 0.580 39.072 38.487 0.008 0.000 1.481 413 N HN -0.226 nan 8.380 nan 0.000 0.508 414 S N -0.322 115.384 115.700 0.011 0.000 2.419 414 S HA 0.003 4.473 4.470 0.000 0.000 0.233 414 S C 1.279 175.883 174.600 0.007 0.000 1.016 414 S CA 0.773 58.980 58.200 0.010 0.000 0.974 414 S CB -0.531 62.676 63.200 0.011 0.000 0.786 414 S HN 0.522 nan 8.310 nan 0.000 0.492 415 L N 0.926 122.152 121.223 0.005 0.000 2.591 415 L HA 0.249 4.590 4.340 0.000 0.000 0.228 415 L C 0.251 177.123 176.870 0.003 0.000 1.133 415 L CA 0.149 54.991 54.840 0.002 0.000 0.880 415 L CB -0.395 41.664 42.059 0.000 0.000 1.033 415 L HN 0.243 nan 8.230 nan 0.000 0.450 416 L N 0.175 121.401 121.223 0.004 0.000 4.040 416 L HA -0.275 4.065 4.340 0.000 0.000 0.410 416 L C 0.179 177.051 176.870 0.003 0.000 1.187 416 L CA 0.522 55.365 54.840 0.004 0.000 0.956 416 L CB -2.077 39.984 42.059 0.004 0.000 2.022 416 L HN 0.620 nan 8.230 nan 0.000 0.897 417 Q N -1.363 118.438 119.800 0.003 0.000 2.575 417 Q HA 0.662 5.003 4.340 0.000 0.000 0.290 417 Q C 0.043 176.045 176.000 0.002 0.000 0.963 417 Q CA -0.452 55.352 55.803 0.002 0.000 0.783 417 Q CB 1.568 30.306 28.738 0.001 0.000 1.467 417 Q HN 0.015 nan 8.270 nan 0.000 0.402 418 G N -0.230 108.571 108.800 0.002 0.000 2.594 418 G HA2 0.462 4.422 3.960 0.000 0.000 0.243 418 G HA3 0.462 4.422 3.960 0.000 0.000 0.243 418 G C 0.047 174.948 174.900 0.003 0.000 1.229 418 G CA 0.072 45.174 45.100 0.003 0.000 0.843 418 G HN 0.693 nan 8.290 nan 0.000 0.578 419 G N -0.679 108.124 108.800 0.004 0.000 2.511 419 G HA2 0.541 4.501 3.960 0.000 0.000 0.316 419 G HA3 0.541 4.501 3.960 0.000 0.000 0.316 419 G C -0.524 174.379 174.900 0.005 0.000 1.210 419 G CA -0.456 44.646 45.100 0.004 0.000 0.969 419 G HN 0.505 nan 8.290 nan 0.000 0.492 420 Q N -0.540 119.262 119.800 0.004 0.000 2.257 420 Q HA 0.285 4.625 4.340 0.000 0.000 0.262 420 Q C -1.720 174.285 176.000 0.008 0.000 0.997 420 Q CA -1.933 53.873 55.803 0.005 0.000 0.873 420 Q CB 2.057 30.797 28.738 0.003 0.000 1.312 420 Q HN 0.138 nan 8.270 nan 0.000 0.450 421 P HA -0.205 nan 4.420 nan 0.000 0.216 421 P C 1.424 178.732 177.300 0.014 0.000 1.154 421 P CA 0.983 64.091 63.100 0.013 0.000 0.865 421 P CB 0.257 31.964 31.700 0.012 0.000 0.789 422 V N 0.283 120.203 119.914 0.010 0.000 2.392 422 V HA -0.259 3.861 4.120 0.000 0.000 0.249 422 V C 1.647 177.747 176.094 0.009 0.000 1.059 422 V CA 2.289 64.595 62.300 0.010 0.000 1.051 422 V CB -1.051 30.776 31.823 0.006 0.000 0.658 422 V HN 0.064 nan 8.190 nan 0.000 0.455 423 D N -0.280 120.123 120.400 0.006 0.000 2.117 423 D HA -0.139 4.501 4.640 0.000 0.000 0.197 423 D C 2.175 178.482 176.300 0.011 0.000 0.987 423 D CA 1.689 55.691 54.000 0.003 0.000 0.829 423 D CB -0.371 40.429 40.800 0.000 0.000 0.961 423 D HN 0.455 nan 8.370 nan 0.000 0.460 424 V N 1.664 121.591 119.914 0.021 0.000 2.307 424 V HA -0.216 3.904 4.120 0.000 0.000 0.245 424 V C 2.634 178.755 176.094 0.046 0.000 1.045 424 V CA 1.691 64.013 62.300 0.037 0.000 1.024 424 V CB -0.894 30.952 31.823 0.039 0.000 0.651 424 V HN 0.173 nan 8.190 nan 0.000 0.449 425 A N -0.228 122.614 122.820 0.037 0.000 1.903 425 A HA -0.284 4.036 4.320 0.000 0.000 0.219 425 A C 2.190 179.798 177.584 0.039 0.000 1.191 425 A CA 2.077 54.138 52.037 0.039 0.000 0.638 425 A CB -0.540 18.476 19.000 0.028 0.000 0.823 425 A HN 0.560 nan 8.150 nan 0.000 0.451 426 E N -0.348 119.866 120.200 0.024 0.000 2.085 426 E HA -0.172 4.179 4.350 0.000 0.000 0.194 426 E C 2.359 178.972 176.600 0.022 0.000 0.994 426 E CA 1.259 57.668 56.400 0.016 0.000 0.801 426 E CB -0.545 29.151 29.700 -0.007 0.000 0.743 426 E HN 0.622 nan 8.360 nan 0.000 0.453 427 A N 1.109 123.939 122.820 0.015 0.000 1.930 427 A HA -0.128 4.192 4.320 0.000 0.000 0.217 427 A C 2.290 179.892 177.584 0.031 0.000 1.175 427 A CA 0.972 53.008 52.037 -0.003 0.000 0.627 427 A CB -0.553 18.453 19.000 0.011 0.000 0.815 427 A HN 0.154 nan 8.150 nan 0.000 0.443 428 I N -0.347 120.294 120.570 0.117 0.000 2.252 428 I HA -0.226 3.945 4.170 0.000 0.000 0.245 428 I C 2.910 179.103 176.117 0.127 0.000 1.102 428 I CA 0.964 62.378 61.300 0.190 0.000 1.385 428 I CB -0.303 37.782 38.000 0.141 0.000 1.064 428 I HN 0.336 nan 8.210 nan 0.000 0.414 429 A N 0.390 123.258 122.820 0.080 0.000 1.972 429 A HA -0.268 4.052 4.320 0.000 0.000 0.219 429 A C 2.290 179.912 177.584 0.064 0.000 1.169 429 A CA 1.502 53.576 52.037 0.062 0.000 0.635 429 A CB -0.930 18.099 19.000 0.048 0.000 0.810 429 A HN 0.581 nan 8.150 nan 0.000 0.446 430 Y N -0.335 119.915 120.300 -0.083 0.000 2.145 430 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 430 Y C 1.780 177.625 175.900 -0.092 0.000 1.145 430 Y CA 1.683 59.696 58.100 -0.144 0.000 1.148 430 Y CB -0.716 37.575 38.460 -0.282 0.000 0.981 430 Y HN 0.216 nan 8.280 nan 0.000 0.507 431 F N 0.763 120.469 119.950 -0.406 0.000 2.171 431 F HA -0.103 4.424 4.527 0.000 0.000 0.300 431 F C 2.680 178.334 175.800 -0.242 0.000 1.090 431 F CA 1.235 58.958 58.000 -0.462 0.000 1.293 431 F CB -1.321 37.533 39.000 -0.244 0.000 1.013 431 F HN 0.223 nan 8.300 nan 0.000 0.486 432 A N -0.957 121.894 122.820 0.052 0.000 2.067 432 A HA -0.069 4.251 4.320 0.000 0.000 0.219 432 A C 1.583 179.170 177.584 0.005 0.000 1.158 432 A CA 0.766 52.821 52.037 0.031 0.000 0.661 432 A CB -0.830 18.194 19.000 0.040 0.000 0.801 432 A HN 0.217 nan 8.150 nan 0.000 0.452 433 S N 0.433 116.128 115.700 -0.009 0.000 2.558 433 S HA 0.172 4.642 4.470 0.000 0.000 0.288 433 S C -0.786 173.812 174.600 -0.003 0.000 1.318 433 S CA -0.627 57.575 58.200 0.002 0.000 1.056 433 S CB 0.694 63.904 63.200 0.016 0.000 0.853 433 S HN 0.309 nan 8.310 nan 0.000 0.505 434 P HA -0.007 nan 4.420 nan 0.000 0.220 434 P C 0.914 178.218 177.300 0.006 0.000 1.148 434 P CA 1.115 64.217 63.100 0.004 0.000 0.803 434 P CB -0.174 31.530 31.700 0.006 0.000 0.782 435 A N -0.230 122.598 122.820 0.013 0.000 2.209 435 A HA 0.030 4.350 4.320 0.000 0.000 0.212 435 A C 1.827 179.425 177.584 0.023 0.000 1.158 435 A CA 0.856 52.906 52.037 0.022 0.000 0.742 435 A CB -0.896 18.125 19.000 0.034 0.000 0.790 435 A HN 0.151 nan 8.150 nan 0.000 0.472 436 S N 1.154 116.853 115.700 -0.000 0.000 2.552 436 S HA 0.008 4.479 4.470 0.000 0.000 0.246 436 S C 1.315 175.905 174.600 -0.016 0.000 1.019 436 S CA -0.063 58.121 58.200 -0.026 0.000 1.045 436 S CB -0.347 62.759 63.200 -0.157 0.000 0.784 436 S HN 0.875 nan 8.310 nan 0.000 0.453 437 N N 1.965 120.664 118.700 -0.001 0.000 2.453 437 N HA -0.056 4.684 4.740 0.000 0.000 0.183 437 N C 1.144 176.657 175.510 0.005 0.000 1.041 437 N CA 0.891 53.940 53.050 -0.002 0.000 0.900 437 N CB -0.124 38.363 38.487 0.001 0.000 0.961 437 N HN 0.404 nan 8.380 nan 0.000 0.443 438 A N 0.357 123.188 122.820 0.018 0.000 2.275 438 A HA 0.316 4.636 4.320 0.000 0.000 0.212 438 A C 0.385 177.991 177.584 0.038 0.000 1.201 438 A CA -0.234 51.819 52.037 0.026 0.000 0.843 438 A CB 0.234 19.254 19.000 0.034 0.000 0.873 438 A HN 0.103 nan 8.150 nan 0.000 0.492 439 V N 0.442 120.379 119.914 0.038 0.000 2.334 439 V HA 0.574 4.694 4.120 0.000 0.000 0.281 439 V C -0.054 176.051 176.094 0.018 0.000 1.016 439 V CA -0.129 62.211 62.300 0.067 0.000 0.832 439 V CB 0.934 32.825 31.823 0.113 0.000 0.999 439 V HN 0.276 nan 8.190 nan 0.000 0.439 440 T N 2.734 117.287 114.554 -0.003 0.000 2.868 440 T HA 0.609 4.959 4.350 0.000 0.000 0.306 440 T C 0.721 175.384 174.700 -0.061 0.000 1.224 440 T CA 0.647 62.709 62.100 -0.064 0.000 1.012 440 T CB 1.583 70.420 68.868 -0.051 0.000 1.221 440 T HN 1.462 nan 8.240 nan 0.000 0.499 441 G N 2.538 111.274 108.800 -0.106 0.000 2.166 441 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 441 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 441 G C 0.108 174.969 174.900 -0.065 0.000 0.986 441 G CA 0.326 45.377 45.100 -0.082 0.000 0.683 441 G HN 0.807 nan 8.290 nan 0.000 0.527 442 N N -0.651 117.998 118.700 -0.084 0.000 2.530 442 N HA 0.463 5.203 4.740 0.000 0.000 0.277 442 N C -0.526 174.963 175.510 -0.035 0.000 1.168 442 N CA -0.082 52.974 53.050 0.010 0.000 0.979 442 N CB 1.794 40.396 38.487 0.191 0.000 1.141 442 N HN 0.025 nan 8.380 nan 0.000 0.459 443 V N 3.673 123.624 119.914 0.061 0.000 2.443 443 V HA 0.399 4.519 4.120 0.000 0.000 0.293 443 V C -0.466 175.720 176.094 0.153 0.000 1.021 443 V CA -0.621 61.722 62.300 0.073 0.000 0.848 443 V CB 1.621 33.466 31.823 0.037 0.000 0.998 443 V HN 0.513 nan 8.190 nan 0.000 0.424 444 I N 4.826 125.533 120.570 0.228 0.000 2.418 444 I HA 0.512 4.682 4.170 0.000 0.000 0.287 444 I C 0.324 176.526 176.117 0.143 0.000 1.008 444 I CA -0.619 60.804 61.300 0.205 0.000 1.104 444 I CB 2.058 40.225 38.000 0.279 0.000 1.264 444 I HN 0.550 nan 8.210 nan 0.000 0.438 445 R N 4.036 124.590 120.500 0.091 0.000 2.490 445 R HA 0.454 4.794 4.340 0.000 0.000 0.280 445 R C -0.503 175.830 176.300 0.054 0.000 1.077 445 R CA -0.398 55.742 56.100 0.067 0.000 1.065 445 R CB 1.118 31.446 30.300 0.047 0.000 1.003 445 R HN 0.332 nan 8.270 nan 0.000 0.470 446 V N 3.565 123.508 119.914 0.048 0.000 2.235 446 V HA 0.104 4.224 4.120 0.000 0.000 0.266 446 V C 0.348 176.456 176.094 0.023 0.000 1.055 446 V CA -0.405 61.914 62.300 0.031 0.000 0.844 446 V CB 0.427 32.272 31.823 0.036 0.000 1.097 446 V HN 1.105 nan 8.190 nan 0.000 0.453 447 C N -0.247 119.063 119.300 0.018 0.000 4.015 447 C HA 0.577 5.038 4.460 0.000 0.000 0.323 447 C C 1.458 176.454 174.990 0.010 0.000 1.724 447 C CA -0.144 58.883 59.018 0.015 0.000 1.828 447 C CB -0.240 27.512 27.740 0.018 0.000 3.083 447 C HN 1.166 nan 8.230 nan 0.000 0.640 448 G N 1.358 110.162 108.800 0.007 0.000 2.249 448 G HA2 -0.300 3.660 3.960 0.000 0.000 0.273 448 G HA3 -0.300 3.660 3.960 0.000 0.000 0.273 448 G C 0.171 175.075 174.900 0.007 0.000 1.036 448 G CA 1.223 46.326 45.100 0.004 0.000 0.824 448 G HN 1.539 nan 8.290 nan 0.000 0.504 449 Q N -2.388 117.417 119.800 0.009 0.000 2.453 449 Q HA -0.046 4.294 4.340 0.000 0.000 0.350 449 Q C 0.662 176.670 176.000 0.014 0.000 1.447 449 Q CA 0.707 56.518 55.803 0.013 0.000 0.968 449 Q CB -1.325 27.421 28.738 0.013 0.000 1.175 449 Q HN 2.247 nan 8.270 nan 0.000 0.354 450 A N 1.714 124.542 122.820 0.014 0.000 2.477 450 A HA 0.498 4.818 4.320 0.000 0.000 0.246 450 A C 1.546 179.139 177.584 0.015 0.000 1.078 450 A CA 0.628 52.673 52.037 0.013 0.000 0.770 450 A CB 0.212 19.219 19.000 0.012 0.000 1.011 450 A HN 1.145 nan 8.150 nan 0.000 0.494 451 M N 3.416 123.025 119.600 0.014 0.000 2.089 451 M HA -0.078 4.402 4.480 0.000 0.000 0.257 451 M C 1.306 177.616 176.300 0.015 0.000 1.071 451 M CA 2.284 57.594 55.300 0.017 0.000 1.096 451 M CB -1.581 31.028 32.600 0.016 0.000 1.330 451 M HN 0.869 nan 8.290 nan 0.000 0.403 452 I N 0.363 120.940 120.570 0.011 0.000 2.710 452 I HA 0.467 4.637 4.170 0.000 0.000 0.286 452 I C 0.622 176.745 176.117 0.009 0.000 1.181 452 I CA 0.705 62.009 61.300 0.007 0.000 1.430 452 I CB 0.143 38.144 38.000 0.002 0.000 1.367 452 I HN 0.592 nan 8.210 nan 0.000 0.577 453 G N 4.691 113.495 108.800 0.007 0.000 2.341 453 G HA2 0.586 4.546 3.960 0.000 0.000 0.299 453 G HA3 0.586 4.546 3.960 0.000 0.000 0.299 453 G C -1.789 173.113 174.900 0.004 0.000 1.274 453 G CA -0.103 45.003 45.100 0.009 0.000 0.853 453 G HN 0.905 nan 8.290 nan 0.000 0.493 454 A N 0.000 122.824 122.820 0.006 0.000 2.254 454 A HA 0.000 4.320 4.320 0.000 0.000 0.244 454 A CA 0.000 52.038 52.037 0.001 0.000 0.836 454 A CB 0.000 19.004 19.000 0.007 0.000 0.831 454 A HN 0.000 nan 8.150 nan 0.000 0.486