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 1t2a_1_B DATA FIRST_RESID 23 DATA SEQUENCE RNVALITGIT GQDGSYLAEF LLEKGYEVHG IVRRSSSFNT GRIEHLYXXX DATA SEQUENCE XXXXXXNMKL HYGDLTDSTC LVKIINEVKP TEIYNLGAQS HVKISFDLAE DATA SEQUENCE YTADVDGVGT LRLLDAVKTC GLINSVKFYQ ASTSELYGKV QEIPQKETTP DATA SEQUENCE FYPRSPYGAA KLYAYWIVVN FREAYNLFAV NGILFNHESP RRGANFVTRK DATA SEQUENCE ISRSVAKIYL GQLECFSLGN LDAKRDWGHA KDYVEAMWLM LQNDEPEDFV DATA SEQUENCE IATGEVHSVR EFVEKSFLHI GKTIVWEGKN ENEVGRCKET GKVHVTVDLK DATA SEQUENCE YYRPTEVDFL QGDCTKAKQK LNWKPRVAFD ELVREMVHAD VELMRTN 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.224 176.300 -0.127 0.000 0.893 23 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 23 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 24 N N 3.636 122.207 118.700 -0.214 0.000 2.576 24 N HA 0.337 5.077 4.740 0.000 0.000 0.269 24 N C -1.536 173.844 175.510 -0.216 0.000 1.058 24 N CA -0.382 52.411 53.050 -0.429 0.000 0.860 24 N CB 2.407 40.224 38.487 -1.115 0.000 1.249 24 N HN 0.178 nan 8.380 nan 0.000 0.525 25 V N 1.205 121.145 119.914 0.043 0.000 2.482 25 V HA 0.687 4.807 4.120 0.000 0.000 0.295 25 V C -0.224 176.064 176.094 0.323 0.000 1.026 25 V CA -0.878 61.546 62.300 0.206 0.000 0.856 25 V CB 1.508 33.408 31.823 0.128 0.000 1.001 25 V HN 0.666 nan 8.190 nan 0.000 0.424 26 A N 4.985 128.073 122.820 0.448 0.000 2.324 26 A HA 0.926 5.246 4.320 0.000 0.000 0.330 26 A C -1.083 176.691 177.584 0.316 0.000 1.165 26 A CA -0.537 51.749 52.037 0.414 0.000 0.813 26 A CB 1.382 20.649 19.000 0.445 0.000 1.197 26 A HN 0.882 nan 8.150 nan 0.000 0.484 27 L N 3.124 124.493 121.223 0.243 0.000 2.325 27 L HA 0.699 5.039 4.340 0.000 0.000 0.281 27 L C -1.169 175.813 176.870 0.187 0.000 1.004 27 L CA -0.182 54.766 54.840 0.180 0.000 0.823 27 L CB 0.992 43.091 42.059 0.067 0.000 1.236 27 L HN 0.571 nan 8.230 nan 0.000 0.415 28 I N 4.641 125.311 120.570 0.167 0.000 2.382 28 I HA 0.335 4.505 4.170 0.000 0.000 0.286 28 I C 0.259 176.430 176.117 0.091 0.000 1.002 28 I CA -0.548 60.835 61.300 0.139 0.000 1.135 28 I CB 1.874 39.920 38.000 0.076 0.000 1.288 28 I HN 0.716 nan 8.210 nan 0.000 0.448 29 T N 1.462 116.060 114.554 0.073 0.000 2.904 29 T HA 0.505 4.855 4.350 0.000 0.000 0.290 29 T C 1.084 175.824 174.700 0.067 0.000 1.018 29 T CA 0.222 62.359 62.100 0.061 0.000 1.075 29 T CB 1.587 70.483 68.868 0.047 0.000 0.986 29 T HN 1.038 nan 8.240 nan 0.000 0.523 30 G N 1.530 110.367 108.800 0.062 0.000 2.143 30 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 30 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 30 G C 0.574 175.496 174.900 0.037 0.000 0.991 30 G CA 0.251 45.387 45.100 0.061 0.000 0.689 30 G HN 0.958 nan 8.290 nan 0.000 0.522 31 I N 1.049 121.633 120.570 0.023 0.000 2.454 31 I HA -0.140 4.030 4.170 0.000 0.000 0.254 31 I C 2.747 178.844 176.117 -0.034 0.000 1.156 31 I CA 2.343 63.640 61.300 -0.005 0.000 1.433 31 I CB 0.022 38.019 38.000 -0.005 0.000 1.082 31 I HN 0.436 nan 8.210 nan 0.000 0.432 32 T N -2.000 112.532 114.554 -0.037 0.000 3.113 32 T HA 0.161 4.511 4.350 0.000 0.000 0.256 32 T C 1.058 175.732 174.700 -0.044 0.000 1.131 32 T CA 0.281 62.341 62.100 -0.067 0.000 1.074 32 T CB -0.609 68.206 68.868 -0.087 0.000 0.944 32 T HN 0.343 nan 8.240 nan 0.000 0.516 33 G N 0.265 109.060 108.800 -0.008 0.000 2.563 33 G HA2 0.334 4.294 3.960 0.000 0.000 0.283 33 G HA3 0.334 4.294 3.960 0.000 0.000 0.283 33 G C 0.541 175.440 174.900 -0.001 0.000 1.309 33 G CA -0.206 44.901 45.100 0.011 0.000 1.022 33 G HN 0.333 nan 8.290 nan 0.000 0.501 34 Q N -0.929 118.877 119.800 0.011 0.000 1.998 34 Q HA -0.208 4.132 4.340 0.000 0.000 0.209 34 Q C 1.784 177.849 176.000 0.108 0.000 1.002 34 Q CA 2.474 58.294 55.803 0.029 0.000 0.858 34 Q CB -0.224 28.527 28.738 0.022 0.000 0.932 34 Q HN 0.571 nan 8.270 nan 0.000 0.416 35 D N -0.581 119.898 120.400 0.132 0.000 2.117 35 D HA -0.094 4.546 4.640 0.000 0.000 0.197 35 D C 1.760 178.112 176.300 0.086 0.000 0.987 35 D CA 1.398 55.501 54.000 0.171 0.000 0.829 35 D CB -0.729 40.177 40.800 0.178 0.000 0.961 35 D HN 0.533 nan 8.370 nan 0.000 0.460 36 G N 0.453 109.276 108.800 0.038 0.000 2.442 36 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 36 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 36 G C 1.739 176.620 174.900 -0.030 0.000 1.141 36 G CA 1.654 46.749 45.100 -0.007 0.000 0.763 36 G HN 0.437 nan 8.290 nan 0.000 0.554 37 S N -0.230 115.440 115.700 -0.050 0.000 2.355 37 S HA -0.099 4.371 4.470 0.000 0.000 0.222 37 S C 2.146 176.690 174.600 -0.095 0.000 1.031 37 S CA 1.228 59.363 58.200 -0.108 0.000 0.993 37 S CB -0.772 62.321 63.200 -0.179 0.000 0.859 37 S HN 0.460 nan 8.310 nan 0.000 0.453 38 Y N 1.269 121.582 120.300 0.021 0.000 2.181 38 Y HA 0.022 4.572 4.550 0.000 0.000 0.288 38 Y C 2.515 178.406 175.900 -0.015 0.000 1.146 38 Y CA 0.917 59.033 58.100 0.028 0.000 1.164 38 Y CB -0.389 38.092 38.460 0.036 0.000 0.982 38 Y HN 0.281 nan 8.280 nan 0.000 0.515 39 L N 0.263 121.523 121.223 0.062 0.000 2.046 39 L HA -0.167 4.173 4.340 0.000 0.000 0.208 39 L C 2.395 179.219 176.870 -0.076 0.000 1.077 39 L CA 1.893 56.671 54.840 -0.104 0.000 0.747 39 L CB -0.969 40.915 42.059 -0.291 0.000 0.896 39 L HN 0.143 nan 8.230 nan 0.000 0.432 40 A N -0.646 122.137 122.820 -0.061 0.000 1.883 40 A HA -0.259 4.062 4.320 0.000 0.000 0.217 40 A C 2.166 179.734 177.584 -0.028 0.000 1.186 40 A CA 2.013 54.015 52.037 -0.058 0.000 0.624 40 A CB -0.687 18.278 19.000 -0.059 0.000 0.822 40 A HN 0.632 nan 8.150 nan 0.000 0.444 41 E N -1.540 118.673 120.200 0.022 0.000 2.077 41 E HA -0.174 4.176 4.350 0.000 0.000 0.193 41 E C 1.799 178.422 176.600 0.039 0.000 0.989 41 E CA 1.284 57.715 56.400 0.050 0.000 0.800 41 E CB -0.287 29.491 29.700 0.131 0.000 0.746 41 E HN 0.710 nan 8.360 nan 0.000 0.452 42 F N 1.417 121.302 119.950 -0.108 0.000 2.102 42 F HA -0.179 4.348 4.527 0.000 0.000 0.298 42 F C 1.923 177.534 175.800 -0.315 0.000 1.105 42 F CA 1.324 59.204 58.000 -0.200 0.000 1.239 42 F CB -0.000 38.867 39.000 -0.221 0.000 0.991 42 F HN -0.092 nan 8.300 nan 0.000 0.474 43 L N -0.384 120.751 121.223 -0.146 0.000 2.109 43 L HA -0.185 4.155 4.340 0.000 0.000 0.207 43 L C 2.426 179.202 176.870 -0.157 0.000 1.086 43 L CA 0.766 55.386 54.840 -0.367 0.000 0.760 43 L CB -0.715 41.082 42.059 -0.437 0.000 0.910 43 L HN 0.215 nan 8.230 nan 0.000 0.437 44 L N -0.277 120.893 121.223 -0.089 0.000 2.046 44 L HA -0.207 4.133 4.340 0.000 0.000 0.208 44 L C 2.757 179.583 176.870 -0.074 0.000 1.077 44 L CA 1.122 55.941 54.840 -0.036 0.000 0.747 44 L CB -0.526 41.509 42.059 -0.041 0.000 0.896 44 L HN 0.334 nan 8.230 nan 0.000 0.432 45 E N 1.043 121.151 120.200 -0.153 0.000 2.204 45 E HA -0.213 4.137 4.350 0.000 0.000 0.195 45 E C 1.462 177.936 176.600 -0.210 0.000 0.990 45 E CA 1.157 57.446 56.400 -0.187 0.000 0.821 45 E CB 0.167 29.716 29.700 -0.252 0.000 0.750 45 E HN 0.455 nan 8.360 nan 0.000 0.477 46 K N -1.013 119.245 120.400 -0.237 0.000 2.437 46 K HA 0.127 4.447 4.320 0.000 0.000 0.198 46 K C 0.850 177.472 176.600 0.038 0.000 1.024 46 K CA 0.445 56.640 56.287 -0.152 0.000 1.148 46 K CB 0.549 32.902 32.500 -0.244 0.000 0.860 46 K HN 0.217 nan 8.250 nan 0.000 0.515 47 G N 0.794 109.614 108.800 0.033 0.000 2.157 47 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 47 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 47 G C -0.188 174.758 174.900 0.077 0.000 0.979 47 G CA -0.215 44.906 45.100 0.035 0.000 0.650 47 G HN 0.209 nan 8.290 nan 0.000 0.529 48 Y N 0.849 121.135 120.300 -0.024 0.000 2.426 48 Y HA 0.420 4.970 4.550 0.000 0.000 0.344 48 Y C 1.021 176.937 175.900 0.025 0.000 1.256 48 Y CA 0.017 58.135 58.100 0.029 0.000 1.451 48 Y CB 0.585 39.080 38.460 0.059 0.000 1.342 48 Y HN 0.305 nan 8.280 nan 0.000 0.600 49 E N 1.658 121.970 120.200 0.187 0.000 2.167 49 E HA 0.480 4.830 4.350 0.000 0.000 0.284 49 E C -1.718 175.018 176.600 0.228 0.000 1.016 49 E CA -0.425 56.061 56.400 0.143 0.000 0.817 49 E CB 0.639 30.436 29.700 0.162 0.000 1.080 49 E HN 0.395 nan 8.360 nan 0.000 0.397 50 V N 5.852 125.828 119.914 0.104 0.000 2.448 50 V HA 0.303 4.423 4.120 0.000 0.000 0.295 50 V C -0.450 175.643 176.094 -0.002 0.000 1.025 50 V CA -0.724 61.651 62.300 0.126 0.000 0.859 50 V CB 1.537 33.399 31.823 0.064 0.000 0.988 50 V HN 0.726 nan 8.190 nan 0.000 0.431 51 H N 2.517 121.674 119.070 0.146 0.000 2.538 51 H HA 0.682 5.239 4.556 0.000 0.000 0.353 51 H C 0.059 175.480 175.328 0.155 0.000 1.109 51 H CA -0.320 55.843 56.048 0.192 0.000 1.192 51 H CB 2.625 32.521 29.762 0.223 0.000 1.555 51 H HN 0.832 nan 8.280 nan 0.000 0.518 52 G N 2.023 110.977 108.800 0.258 0.000 2.519 52 G HA2 0.524 4.485 3.960 0.000 0.000 0.307 52 G HA3 0.524 4.485 3.960 0.000 0.000 0.307 52 G C -0.733 174.264 174.900 0.163 0.000 1.266 52 G CA -0.633 44.558 45.100 0.151 0.000 0.970 52 G HN 0.499 nan 8.290 nan 0.000 0.481 53 I N 1.251 121.884 120.570 0.105 0.000 2.336 53 I HA 0.374 4.544 4.170 0.000 0.000 0.292 53 I C -0.390 175.756 176.117 0.049 0.000 0.991 53 I CA -0.778 60.578 61.300 0.094 0.000 1.227 53 I CB 1.789 39.838 38.000 0.081 0.000 1.366 53 I HN -0.015 nan 8.210 nan 0.000 0.466 54 V N 6.654 126.581 119.914 0.021 0.000 2.680 54 V HA 0.451 4.571 4.120 0.000 0.000 0.309 54 V C 0.174 176.341 176.094 0.122 0.000 1.052 54 V CA -0.890 61.411 62.300 0.003 0.000 0.908 54 V CB 2.157 33.898 31.823 -0.136 0.000 1.001 54 V HN 0.671 nan 8.190 nan 0.000 0.431 55 R N 2.314 122.889 120.500 0.125 0.000 2.490 55 R HA 0.381 4.721 4.340 0.000 0.000 0.278 55 R C 0.212 176.650 176.300 0.230 0.000 1.069 55 R CA -0.788 55.413 56.100 0.169 0.000 1.080 55 R CB 0.757 31.124 30.300 0.112 0.000 1.030 55 R HN 0.528 nan 8.270 nan 0.000 0.491 56 R N 1.605 122.211 120.500 0.178 0.000 2.537 56 R HA 0.060 4.401 4.340 0.000 0.000 0.280 56 R C -0.719 175.599 176.300 0.029 0.000 1.058 56 R CA 0.625 56.736 56.100 0.018 0.000 1.057 56 R CB 0.920 31.112 30.300 -0.181 0.000 0.973 56 R HN 0.617 nan 8.270 nan 0.000 0.438 57 S N 0.884 116.603 115.700 0.031 0.000 2.569 57 S HA 0.177 4.647 4.470 0.000 0.000 0.280 57 S C 0.804 175.412 174.600 0.014 0.000 1.111 57 S CA -0.156 58.056 58.200 0.021 0.000 0.887 57 S CB 1.487 64.704 63.200 0.027 0.000 1.095 57 S HN 0.631 nan 8.310 nan 0.000 0.476 58 S N 1.957 117.663 115.700 0.010 0.000 2.515 58 S HA 0.199 4.669 4.470 0.000 0.000 0.231 58 S C 0.619 175.242 174.600 0.038 0.000 0.987 58 S CA 0.223 58.431 58.200 0.013 0.000 0.936 58 S CB -0.242 62.961 63.200 0.006 0.000 0.766 58 S HN 0.497 nan 8.310 nan 0.000 0.528 59 S N 0.324 116.056 115.700 0.054 0.000 2.671 59 S HA 0.608 5.078 4.470 0.000 0.000 0.299 59 S C -0.845 173.839 174.600 0.140 0.000 1.116 59 S CA -0.835 57.422 58.200 0.095 0.000 0.912 59 S CB 0.744 63.995 63.200 0.085 0.000 1.130 59 S HN 0.373 nan 8.310 nan 0.000 0.501 60 F N 3.675 123.629 119.950 0.007 0.000 2.572 60 F HA 0.229 4.756 4.527 0.000 0.000 0.370 60 F C 1.009 176.811 175.800 0.003 0.000 1.103 60 F CA 0.027 58.029 58.000 0.003 0.000 1.286 60 F CB 0.407 39.405 39.000 -0.003 0.000 1.105 60 F HN 0.662 nan 8.300 nan 0.000 0.583 61 N N 1.546 119.905 118.700 -0.568 0.000 2.217 61 N HA -0.009 4.731 4.740 0.000 0.000 0.239 61 N C -0.066 175.129 175.510 -0.525 0.000 1.330 61 N CA 0.423 53.228 53.050 -0.408 0.000 0.838 61 N CB -0.631 37.764 38.487 -0.155 0.000 1.287 61 N HN 0.509 nan 8.380 nan 0.000 0.498 62 T N -3.994 109.985 114.554 -0.959 0.000 3.214 62 T HA 0.340 4.690 4.350 0.000 0.000 0.264 62 T C 1.617 176.017 174.700 -0.500 0.000 1.012 62 T CA 0.132 61.852 62.100 -0.633 0.000 0.901 62 T CB 0.157 68.709 68.868 -0.527 0.000 1.070 62 T HN 0.102 nan 8.240 nan 0.000 0.561 63 G N 2.654 111.147 108.800 -0.512 0.000 2.503 63 G HA2 -0.271 3.689 3.960 0.000 0.000 0.221 63 G HA3 -0.271 3.689 3.960 0.000 0.000 0.221 63 G C 1.721 176.635 174.900 0.024 0.000 1.131 63 G CA 0.352 45.437 45.100 -0.024 0.000 0.756 63 G HN 0.531 nan 8.290 nan 0.000 0.572 64 R N 0.050 120.521 120.500 -0.047 0.000 2.236 64 R HA 0.156 4.496 4.340 0.000 0.000 0.208 64 R C 2.027 178.354 176.300 0.046 0.000 1.036 64 R CA 1.051 57.142 56.100 -0.016 0.000 1.001 64 R CB -0.111 30.142 30.300 -0.077 0.000 0.896 64 R HN 0.690 nan 8.270 nan 0.000 0.464 65 I N -3.689 116.868 120.570 -0.022 0.000 4.240 65 I HA 0.211 4.381 4.170 0.000 0.000 0.331 65 I C 1.527 177.571 176.117 -0.121 0.000 1.381 65 I CA -0.116 61.117 61.300 -0.112 0.000 1.136 65 I CB 0.267 38.181 38.000 -0.143 0.000 1.137 65 I HN -0.079 nan 8.210 nan 0.000 0.411 66 E N 2.781 123.007 120.200 0.043 0.000 2.130 66 E HA -0.290 4.060 4.350 0.000 0.000 0.196 66 E C 2.009 178.685 176.600 0.127 0.000 0.998 66 E CA 2.045 58.523 56.400 0.129 0.000 0.806 66 E CB -0.211 29.662 29.700 0.289 0.000 0.738 66 E HN 0.799 nan 8.360 nan 0.000 0.459 67 H N -0.699 118.414 119.070 0.071 0.000 2.521 67 H HA -0.077 4.479 4.556 0.000 0.000 0.286 67 H C 1.731 177.090 175.328 0.051 0.000 1.034 67 H CA 0.481 56.561 56.048 0.053 0.000 1.278 67 H CB -0.047 29.730 29.762 0.024 0.000 1.386 67 H HN 0.190 nan 8.280 nan 0.000 0.567 68 L N -0.104 120.844 121.223 -0.459 0.000 2.418 68 L HA 0.093 4.433 4.340 0.000 0.000 0.218 68 L C 0.779 177.616 176.870 -0.055 0.000 1.125 68 L CA 0.337 55.001 54.840 -0.293 0.000 0.835 68 L CB -0.874 40.978 42.059 -0.345 0.000 0.953 68 L HN 0.182 nan 8.230 nan 0.000 0.454 80 M N 1.500 121.035 119.600 -0.108 0.000 2.294 80 M HA 0.367 4.847 4.480 0.000 0.000 0.335 80 M C -1.068 175.169 176.300 -0.104 0.000 1.079 80 M CA -0.276 54.966 55.300 -0.098 0.000 0.982 80 M CB 1.813 34.398 32.600 -0.026 0.000 1.651 80 M HN -0.125 nan 8.290 nan 0.000 0.437 81 K N 5.390 125.671 120.400 -0.197 0.000 2.427 81 K HA 0.647 4.967 4.320 0.000 0.000 0.252 81 K C -2.036 174.477 176.600 -0.145 0.000 0.931 81 K CA -0.640 55.541 56.287 -0.177 0.000 0.793 81 K CB 1.700 34.015 32.500 -0.307 0.000 1.211 81 K HN 0.766 nan 8.250 nan 0.000 0.426 82 L N 3.938 125.042 121.223 -0.199 0.000 2.331 82 L HA 0.517 4.857 4.340 0.000 0.000 0.275 82 L C -0.366 176.236 176.870 -0.446 0.000 1.022 82 L CA -0.996 53.707 54.840 -0.229 0.000 0.812 82 L CB 1.572 43.460 42.059 -0.285 0.000 1.257 82 L HN 0.617 nan 8.230 nan 0.000 0.435 83 H N 1.460 120.467 119.070 -0.105 0.000 2.667 83 H HA 0.284 4.840 4.556 0.000 0.000 0.353 83 H C -1.276 173.980 175.328 -0.120 0.000 1.072 83 H CA -0.594 55.406 56.048 -0.079 0.000 1.214 83 H CB 1.796 31.579 29.762 0.036 0.000 1.600 83 H HN 0.430 nan 8.280 nan 0.000 0.527 84 Y N 1.042 121.418 120.300 0.127 0.000 2.425 84 Y HA 0.382 4.932 4.550 0.000 0.000 0.331 84 Y C 1.219 177.171 175.900 0.088 0.000 1.157 84 Y CA 0.706 58.854 58.100 0.079 0.000 1.372 84 Y CB 1.182 39.674 38.460 0.053 0.000 1.253 84 Y HN 0.822 nan 8.280 nan 0.000 0.536 85 G N 1.932 110.881 108.800 0.248 0.000 2.488 85 G HA2 0.356 4.316 3.960 0.000 0.000 0.301 85 G HA3 0.356 4.316 3.960 0.000 0.000 0.301 85 G C -2.353 172.625 174.900 0.130 0.000 1.339 85 G CA -0.682 44.514 45.100 0.160 0.000 0.803 85 G HN 0.447 nan 8.290 nan 0.000 0.482 86 D N -0.719 119.739 120.400 0.097 0.000 2.837 86 D HA 0.217 4.857 4.640 0.000 0.000 0.220 86 D C 0.742 177.080 176.300 0.063 0.000 1.236 86 D CA -0.591 53.462 54.000 0.088 0.000 0.838 86 D CB 2.536 43.391 40.800 0.093 0.000 1.647 86 D HN 0.211 nan 8.370 nan 0.000 0.486 87 L N 1.861 123.114 121.223 0.051 0.000 2.633 87 L HA -0.064 4.276 4.340 0.000 0.000 0.235 87 L C 2.059 178.935 176.870 0.011 0.000 1.163 87 L CA 1.245 56.103 54.840 0.029 0.000 0.859 87 L CB -0.208 41.861 42.059 0.017 0.000 0.973 87 L HN 0.481 nan 8.230 nan 0.000 0.451 88 T N -5.827 108.738 114.554 0.017 0.000 3.086 88 T HA 0.030 4.380 4.350 0.000 0.000 0.250 88 T C 0.523 175.238 174.700 0.025 0.000 1.074 88 T CA -0.301 61.804 62.100 0.008 0.000 0.988 88 T CB 0.050 68.928 68.868 0.016 0.000 0.988 88 T HN 0.008 nan 8.240 nan 0.000 0.530 89 D N 1.337 121.757 120.400 0.035 0.000 2.446 89 D HA 0.320 4.961 4.640 0.000 0.000 0.251 89 D C 1.016 177.336 176.300 0.034 0.000 1.137 89 D CA -0.201 53.821 54.000 0.037 0.000 0.890 89 D CB 1.746 42.574 40.800 0.046 0.000 1.071 89 D HN 0.104 nan 8.370 nan 0.000 0.528 90 S N 2.205 117.921 115.700 0.028 0.000 2.370 90 S HA -0.173 4.297 4.470 0.000 0.000 0.226 90 S C 1.671 176.286 174.600 0.025 0.000 1.033 90 S CA 1.969 60.184 58.200 0.025 0.000 1.011 90 S CB 0.126 63.340 63.200 0.024 0.000 0.852 90 S HN 0.553 nan 8.310 nan 0.000 0.457 91 T N 1.512 116.081 114.554 0.026 0.000 2.746 91 T HA -0.137 4.213 4.350 0.000 0.000 0.267 91 T C 2.184 176.902 174.700 0.029 0.000 1.039 91 T CA 1.510 63.625 62.100 0.025 0.000 1.142 91 T CB -0.937 67.946 68.868 0.025 0.000 0.866 91 T HN 0.853 nan 8.240 nan 0.000 0.444 92 C N 1.548 120.870 119.300 0.037 0.000 2.435 92 C HA 0.127 4.587 4.460 0.000 0.000 0.279 92 C C 2.491 177.501 174.990 0.033 0.000 1.321 92 C CA 0.004 59.050 59.018 0.046 0.000 1.752 92 C CB -1.754 26.024 27.740 0.064 0.000 1.959 92 C HN 0.487 nan 8.230 nan 0.000 0.500 93 L N 1.099 122.339 121.223 0.028 0.000 2.056 93 L HA -0.059 4.281 4.340 0.000 0.000 0.207 93 L C 3.045 179.917 176.870 0.004 0.000 1.078 93 L CA 1.187 56.037 54.840 0.017 0.000 0.749 93 L CB -0.802 41.273 42.059 0.025 0.000 0.901 93 L HN 0.226 nan 8.230 nan 0.000 0.433 94 V N 0.227 120.146 119.914 0.008 0.000 2.332 94 V HA -0.299 3.821 4.120 0.000 0.000 0.248 94 V C 2.529 178.619 176.094 -0.006 0.000 1.055 94 V CA 1.829 64.130 62.300 0.002 0.000 1.038 94 V CB -0.557 31.271 31.823 0.008 0.000 0.651 94 V HN 0.427 nan 8.190 nan 0.000 0.450 95 K N -0.221 120.179 120.400 0.001 0.000 2.026 95 K HA -0.130 4.190 4.320 0.000 0.000 0.208 95 K C 2.049 178.631 176.600 -0.030 0.000 1.048 95 K CA 1.702 57.989 56.287 0.000 0.000 0.929 95 K CB -0.339 32.175 32.500 0.022 0.000 0.713 95 K HN 0.380 nan 8.250 nan 0.000 0.439 96 I N 1.028 121.566 120.570 -0.054 0.000 2.142 96 I HA -0.289 3.881 4.170 0.000 0.000 0.240 96 I C 2.307 178.319 176.117 -0.175 0.000 1.078 96 I CA 1.336 62.538 61.300 -0.164 0.000 1.343 96 I CB -0.260 37.638 38.000 -0.170 0.000 1.046 96 I HN 0.108 nan 8.210 nan 0.000 0.405 97 I N 0.769 121.278 120.570 -0.102 0.000 2.264 97 I HA -0.321 3.849 4.170 0.000 0.000 0.248 97 I C 2.273 178.347 176.117 -0.072 0.000 1.111 97 I CA 1.558 62.808 61.300 -0.083 0.000 1.382 97 I CB -0.479 37.503 38.000 -0.030 0.000 1.060 97 I HN 0.323 nan 8.210 nan 0.000 0.418 98 N N 0.777 119.446 118.700 -0.051 0.000 2.244 98 N HA -0.242 4.498 4.740 0.000 0.000 0.183 98 N C 1.800 177.283 175.510 -0.044 0.000 1.016 98 N CA 1.360 54.389 53.050 -0.034 0.000 0.866 98 N CB -0.004 38.473 38.487 -0.017 0.000 0.980 98 N HN 0.361 nan 8.380 nan 0.000 0.430 99 E N -0.670 119.493 120.200 -0.061 0.000 2.072 99 E HA -0.078 4.272 4.350 0.000 0.000 0.190 99 E C 1.575 178.116 176.600 -0.098 0.000 0.982 99 E CA 0.886 57.255 56.400 -0.052 0.000 0.803 99 E CB 0.130 29.813 29.700 -0.028 0.000 0.755 99 E HN 0.168 nan 8.360 nan 0.000 0.453 100 V N 1.236 121.030 119.914 -0.200 0.000 2.488 100 V HA -0.137 3.983 4.120 0.000 0.000 0.246 100 V C 0.658 176.645 176.094 -0.179 0.000 1.046 100 V CA 1.063 63.173 62.300 -0.318 0.000 1.053 100 V CB -0.373 31.137 31.823 -0.523 0.000 0.679 100 V HN 0.284 nan 8.190 nan 0.000 0.458 101 K N -0.830 119.505 120.400 -0.108 0.000 3.257 101 K HA -0.152 4.168 4.320 0.000 0.000 0.270 101 K C -2.200 174.379 176.600 -0.035 0.000 0.984 101 K CA 0.572 56.828 56.287 -0.051 0.000 0.739 101 K CB -2.076 30.405 32.500 -0.032 0.000 1.351 101 K HN 0.489 nan 8.250 nan 0.000 0.463 102 P HA -0.038 nan 4.420 nan 0.000 0.268 102 P C 1.004 178.329 177.300 0.040 0.000 1.208 102 P CA 0.474 63.583 63.100 0.016 0.000 0.777 102 P CB 0.582 32.298 31.700 0.027 0.000 0.875 103 T N -1.559 113.038 114.554 0.072 0.000 3.051 103 T HA 0.140 4.490 4.350 0.000 0.000 0.255 103 T C 0.379 175.118 174.700 0.064 0.000 1.085 103 T CA 0.283 62.415 62.100 0.054 0.000 1.109 103 T CB -0.001 68.891 68.868 0.041 0.000 0.921 103 T HN 0.471 nan 8.240 nan 0.000 0.488 104 E N 0.341 120.612 120.200 0.118 0.000 2.272 104 E HA 0.651 5.001 4.350 0.000 0.000 0.269 104 E C -1.396 175.203 176.600 -0.001 0.000 0.877 104 E CA -0.709 55.718 56.400 0.045 0.000 0.755 104 E CB 2.664 32.469 29.700 0.175 0.000 1.192 104 E HN 0.286 nan 8.360 nan 0.000 0.422 105 I N 2.701 123.149 120.570 -0.203 0.000 2.466 105 I HA 0.319 4.489 4.170 0.000 0.000 0.289 105 I C -1.297 174.525 176.117 -0.491 0.000 1.026 105 I CA -0.850 60.319 61.300 -0.217 0.000 1.078 105 I CB 1.206 39.081 38.000 -0.209 0.000 1.249 105 I HN 0.492 nan 8.210 nan 0.000 0.429 106 Y N 4.075 124.291 120.300 -0.140 0.000 2.356 106 Y HA 0.257 4.807 4.550 0.000 0.000 0.334 106 Y C 0.293 176.117 175.900 -0.128 0.000 0.958 106 Y CA -0.737 57.319 58.100 -0.073 0.000 1.196 106 Y CB 1.072 39.521 38.460 -0.019 0.000 1.137 106 Y HN 0.459 nan 8.280 nan 0.000 0.485 107 N N 4.447 123.062 118.700 -0.141 0.000 2.663 107 N HA 0.188 4.928 4.740 0.000 0.000 0.250 107 N C -0.146 175.414 175.510 0.083 0.000 1.129 107 N CA 0.118 53.117 53.050 -0.085 0.000 0.995 107 N CB 0.201 38.582 38.487 -0.177 0.000 1.324 107 N HN 0.746 nan 8.380 nan 0.000 0.512 108 L N 0.681 121.979 121.223 0.125 0.000 2.585 108 L HA 0.388 4.728 4.340 0.000 0.000 0.226 108 L C 1.336 178.277 176.870 0.118 0.000 1.113 108 L CA -0.433 54.497 54.840 0.151 0.000 0.876 108 L CB -0.150 41.996 42.059 0.146 0.000 1.072 108 L HN 0.421 nan 8.230 nan 0.000 0.468 109 G N 1.051 109.907 108.800 0.093 0.000 2.313 109 G HA2 0.464 4.424 3.960 0.000 0.000 0.250 109 G HA3 0.464 4.424 3.960 0.000 0.000 0.250 109 G C -0.294 174.664 174.900 0.096 0.000 1.281 109 G CA 0.554 45.708 45.100 0.089 0.000 0.917 109 G HN 0.310 nan 8.290 nan 0.000 0.501 110 A N 2.336 125.228 122.820 0.120 0.000 2.590 110 A HA 0.576 4.896 4.320 0.000 0.000 0.294 110 A C -0.662 177.033 177.584 0.185 0.000 1.046 110 A CA -0.663 51.459 52.037 0.143 0.000 0.684 110 A CB 1.469 20.591 19.000 0.204 0.000 1.279 110 A HN 0.613 nan 8.150 nan 0.000 0.415 111 Q N 1.335 121.256 119.800 0.202 0.000 2.344 111 Q HA 0.310 4.650 4.340 0.000 0.000 0.253 111 Q C 0.674 176.837 176.000 0.272 0.000 1.050 111 Q CA 0.679 56.640 55.803 0.264 0.000 0.912 111 Q CB 0.710 29.642 28.738 0.323 0.000 1.258 111 Q HN 1.061 nan 8.270 nan 0.000 0.443 112 S N 2.686 118.529 115.700 0.239 0.000 2.557 112 S HA 0.100 4.570 4.470 0.000 0.000 0.223 112 S C 0.381 174.944 174.600 -0.061 0.000 0.969 112 S CA -0.302 57.986 58.200 0.148 0.000 0.927 112 S CB 0.094 63.416 63.200 0.205 0.000 0.806 112 S HN 0.634 nan 8.310 nan 0.000 0.489 113 H N 1.084 120.110 119.070 -0.074 0.000 2.488 113 H HA 0.437 4.993 4.556 0.000 0.000 0.322 113 H C 0.895 176.093 175.328 -0.217 0.000 1.078 113 H CA -0.233 55.718 56.048 -0.160 0.000 1.260 113 H CB 1.945 31.551 29.762 -0.260 0.000 1.425 113 H HN 0.011 nan 8.280 nan 0.000 0.471 114 V N 5.352 125.006 119.914 -0.434 0.000 2.270 114 V HA -0.239 3.881 4.120 0.000 0.000 0.245 114 V C 2.516 178.707 176.094 0.161 0.000 1.043 114 V CA 2.109 64.307 62.300 -0.170 0.000 1.014 114 V CB -0.325 31.427 31.823 -0.117 0.000 0.645 114 V HN 0.584 nan 8.190 nan 0.000 0.447 115 K N 0.749 121.298 120.400 0.249 0.000 2.032 115 K HA -0.125 4.195 4.320 0.000 0.000 0.209 115 K C 1.835 178.695 176.600 0.434 0.000 1.048 115 K CA 1.806 58.364 56.287 0.452 0.000 0.927 115 K CB -0.608 32.134 32.500 0.402 0.000 0.712 115 K HN 0.439 nan 8.250 nan 0.000 0.441 116 I N 1.091 121.899 120.570 0.396 0.000 2.361 116 I HA -0.282 3.888 4.170 0.000 0.000 0.251 116 I C 2.087 178.320 176.117 0.192 0.000 1.133 116 I CA 1.480 62.896 61.300 0.194 0.000 1.413 116 I CB -0.487 37.552 38.000 0.065 0.000 1.073 116 I HN 0.343 nan 8.210 nan 0.000 0.424 117 S N 0.806 116.608 115.700 0.170 0.000 2.442 117 S HA -0.159 4.311 4.470 0.000 0.000 0.236 117 S C 1.826 176.428 174.600 0.003 0.000 1.007 117 S CA 0.920 59.163 58.200 0.071 0.000 0.965 117 S CB -0.824 62.386 63.200 0.017 0.000 0.773 117 S HN 0.392 nan 8.310 nan 0.000 0.504 118 F N 2.132 122.145 119.950 0.107 0.000 2.234 118 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 118 F C 2.130 177.972 175.800 0.070 0.000 1.087 118 F CA 1.132 59.184 58.000 0.086 0.000 1.340 118 F CB -0.050 38.998 39.000 0.080 0.000 1.031 118 F HN 0.255 nan 8.300 nan 0.000 0.500 119 D N -0.894 119.645 120.400 0.231 0.000 2.389 119 D HA 0.104 4.744 4.640 0.000 0.000 0.206 119 D C 0.639 177.002 176.300 0.105 0.000 1.055 119 D CA 0.431 54.516 54.000 0.142 0.000 0.856 119 D CB 0.694 41.557 40.800 0.105 0.000 0.957 119 D HN 0.145 nan 8.370 nan 0.000 0.509 120 L N 0.760 122.053 121.223 0.117 0.000 2.999 120 L HA 0.399 4.739 4.340 0.000 0.000 0.263 120 L C 1.175 178.129 176.870 0.140 0.000 1.320 120 L CA -0.221 54.696 54.840 0.127 0.000 0.913 120 L CB 0.412 42.551 42.059 0.135 0.000 1.296 120 L HN -0.195 nan 8.230 nan 0.000 0.546 121 A N -0.540 122.336 122.820 0.094 0.000 1.930 121 A HA -0.138 4.182 4.320 0.000 0.000 0.217 121 A C 2.097 179.709 177.584 0.045 0.000 1.175 121 A CA 1.593 53.661 52.037 0.051 0.000 0.627 121 A CB -0.110 18.906 19.000 0.027 0.000 0.815 121 A HN 0.616 nan 8.150 nan 0.000 0.443 122 E N -1.649 118.591 120.200 0.066 0.000 2.072 122 E HA -0.194 4.156 4.350 0.000 0.000 0.190 122 E C 1.846 178.482 176.600 0.061 0.000 0.982 122 E CA 1.088 57.516 56.400 0.046 0.000 0.803 122 E CB -0.312 29.417 29.700 0.049 0.000 0.755 122 E HN 0.669 nan 8.360 nan 0.000 0.453 123 Y N 1.562 121.868 120.300 0.009 0.000 2.181 123 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 123 Y C 2.300 178.215 175.900 0.024 0.000 1.146 123 Y CA 2.263 60.373 58.100 0.017 0.000 1.164 123 Y CB -0.558 37.917 38.460 0.025 0.000 0.982 123 Y HN 0.005 nan 8.280 nan 0.000 0.515 124 T N 0.671 115.257 114.554 0.053 0.000 2.746 124 T HA -0.196 4.154 4.350 0.000 0.000 0.267 124 T C 2.115 176.761 174.700 -0.090 0.000 1.039 124 T CA 1.425 63.519 62.100 -0.010 0.000 1.142 124 T CB -0.760 68.169 68.868 0.103 0.000 0.866 124 T HN 0.502 nan 8.240 nan 0.000 0.444 125 A N 1.523 124.293 122.820 -0.083 0.000 1.902 125 A HA -0.150 4.170 4.320 0.000 0.000 0.217 125 A C 2.132 179.621 177.584 -0.160 0.000 1.181 125 A CA 2.024 53.989 52.037 -0.119 0.000 0.623 125 A CB -0.821 18.110 19.000 -0.115 0.000 0.818 125 A HN 0.464 nan 8.150 nan 0.000 0.443 126 D N -0.869 119.428 120.400 -0.172 0.000 2.144 126 D HA -0.092 4.548 4.640 0.000 0.000 0.200 126 D C 1.788 177.966 176.300 -0.203 0.000 0.978 126 D CA 1.434 55.328 54.000 -0.175 0.000 0.833 126 D CB 0.053 40.766 40.800 -0.146 0.000 0.961 126 D HN 0.169 nan 8.370 nan 0.000 0.470 127 V N 0.249 119.974 119.914 -0.315 0.000 2.379 127 V HA -0.080 4.040 4.120 0.000 0.000 0.243 127 V C 1.574 177.598 176.094 -0.118 0.000 1.035 127 V CA 1.626 63.767 62.300 -0.264 0.000 1.035 127 V CB -0.300 31.266 31.823 -0.428 0.000 0.673 127 V HN 0.092 nan 8.190 nan 0.000 0.457 128 D N 0.278 120.619 120.400 -0.099 0.000 2.213 128 D HA 0.035 4.675 4.640 0.000 0.000 0.205 128 D C 1.959 178.251 176.300 -0.013 0.000 0.961 128 D CA 1.309 55.286 54.000 -0.038 0.000 0.853 128 D CB -0.168 40.607 40.800 -0.041 0.000 0.967 128 D HN 0.421 nan 8.370 nan 0.000 0.496 129 G N 0.280 109.063 108.800 -0.027 0.000 2.664 129 G HA2 -0.050 3.910 3.960 0.000 0.000 0.216 129 G HA3 -0.050 3.910 3.960 0.000 0.000 0.216 129 G C 1.623 176.583 174.900 0.100 0.000 1.243 129 G CA 0.285 45.428 45.100 0.072 0.000 0.859 129 G HN 0.150 nan 8.290 nan 0.000 0.574 130 V N 2.023 121.878 119.914 -0.099 0.000 2.490 130 V HA -0.046 4.074 4.120 0.000 0.000 0.250 130 V C 3.088 179.197 176.094 0.025 0.000 1.061 130 V CA 1.851 64.126 62.300 -0.043 0.000 1.064 130 V CB -1.066 30.688 31.823 -0.116 0.000 0.670 130 V HN 0.439 nan 8.190 nan 0.000 0.461 131 G N -0.204 108.593 108.800 -0.006 0.000 2.432 131 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 131 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 131 G C 1.652 176.579 174.900 0.045 0.000 1.135 131 G CA 1.476 46.581 45.100 0.008 0.000 0.767 131 G HN 0.482 nan 8.290 nan 0.000 0.550 132 T N 1.058 115.655 114.554 0.071 0.000 2.777 132 T HA -0.107 4.243 4.350 0.000 0.000 0.266 132 T C 2.240 176.937 174.700 -0.005 0.000 1.040 132 T CA 1.126 63.275 62.100 0.082 0.000 1.141 132 T CB -0.210 68.706 68.868 0.080 0.000 0.868 132 T HN 0.180 nan 8.240 nan 0.000 0.444 133 L N 1.519 122.771 121.223 0.048 0.000 2.012 133 L HA -0.066 4.274 4.340 0.000 0.000 0.210 133 L C 2.413 179.251 176.870 -0.052 0.000 1.073 133 L CA 1.761 56.602 54.840 0.001 0.000 0.748 133 L CB -0.471 41.711 42.059 0.206 0.000 0.891 133 L HN 0.055 nan 8.230 nan 0.000 0.431 134 R N -0.913 119.592 120.500 0.007 0.000 2.091 134 R HA -0.171 4.169 4.340 0.000 0.000 0.238 134 R C 2.246 178.538 176.300 -0.014 0.000 1.136 134 R CA 1.681 57.785 56.100 0.006 0.000 0.959 134 R CB -0.706 29.606 30.300 0.020 0.000 0.856 134 R HN 0.351 nan 8.270 nan 0.000 0.437 135 L N 0.935 122.162 121.223 0.005 0.000 2.056 135 L HA -0.120 4.220 4.340 0.000 0.000 0.207 135 L C 2.015 178.875 176.870 -0.017 0.000 1.078 135 L CA 1.524 56.401 54.840 0.061 0.000 0.749 135 L CB -0.247 41.924 42.059 0.186 0.000 0.901 135 L HN 0.114 nan 8.230 nan 0.000 0.433 136 L N -0.995 120.055 121.223 -0.289 0.000 2.046 136 L HA -0.203 4.137 4.340 0.000 0.000 0.208 136 L C 2.168 178.761 176.870 -0.461 0.000 1.077 136 L CA 1.303 55.710 54.840 -0.721 0.000 0.747 136 L CB -0.714 40.333 42.059 -1.687 0.000 0.896 136 L HN 0.248 nan 8.230 nan 0.000 0.432 137 D N -0.196 120.043 120.400 -0.267 0.000 2.264 137 D HA -0.089 4.551 4.640 0.000 0.000 0.208 137 D C 2.130 178.432 176.300 0.004 0.000 0.966 137 D CA 1.169 55.174 54.000 0.007 0.000 0.864 137 D CB 0.276 41.135 40.800 0.098 0.000 0.933 137 D HN 0.311 nan 8.370 nan 0.000 0.499 138 A N 0.293 123.103 122.820 -0.016 0.000 1.898 138 A HA -0.100 4.220 4.320 0.000 0.000 0.216 138 A C 2.510 180.100 177.584 0.009 0.000 1.181 138 A CA 0.830 52.870 52.037 0.006 0.000 0.620 138 A CB -0.611 18.397 19.000 0.014 0.000 0.819 138 A HN 0.125 nan 8.150 nan 0.000 0.442 139 V N 0.344 120.264 119.914 0.010 0.000 2.287 139 V HA -0.309 3.811 4.120 0.000 0.000 0.248 139 V C 2.564 178.673 176.094 0.025 0.000 1.053 139 V CA 2.525 64.843 62.300 0.031 0.000 1.027 139 V CB -0.644 31.209 31.823 0.049 0.000 0.646 139 V HN 0.698 nan 8.190 nan 0.000 0.447 140 K N -0.451 119.966 120.400 0.029 0.000 2.057 140 K HA -0.185 4.135 4.320 0.000 0.000 0.207 140 K C 2.199 178.792 176.600 -0.013 0.000 1.049 140 K CA 1.956 58.251 56.287 0.013 0.000 0.931 140 K CB -0.333 32.183 32.500 0.027 0.000 0.714 140 K HN 0.476 nan 8.250 nan 0.000 0.440 141 T N 0.205 114.757 114.554 -0.003 0.000 2.788 141 T HA -0.153 4.197 4.350 0.000 0.000 0.268 141 T C 1.734 176.431 174.700 -0.006 0.000 1.044 141 T CA 1.306 63.401 62.100 -0.008 0.000 1.139 141 T CB -0.295 68.573 68.868 0.001 0.000 0.867 141 T HN 0.354 nan 8.240 nan 0.000 0.454 142 C N 1.058 120.357 119.300 -0.000 0.000 2.539 142 C HA 0.379 4.839 4.460 0.000 0.000 0.271 142 C C 2.144 177.134 174.990 0.000 0.000 1.412 142 C CA -0.139 58.879 59.018 -0.000 0.000 1.729 142 C CB -1.626 26.115 27.740 0.001 0.000 1.739 142 C HN 0.836 nan 8.230 nan 0.000 0.570 143 G N 0.451 109.251 108.800 -0.001 0.000 2.160 143 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 143 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 143 G C 0.163 175.070 174.900 0.011 0.000 1.008 143 G CA 0.197 45.296 45.100 -0.001 0.000 0.724 143 G HN 0.441 nan 8.290 nan 0.000 0.514 144 L N 0.479 121.715 121.223 0.020 0.000 2.741 144 L HA 0.414 4.754 4.340 0.000 0.000 0.237 144 L C 2.296 179.198 176.870 0.054 0.000 1.178 144 L CA -0.530 54.330 54.840 0.033 0.000 0.973 144 L CB -0.095 41.985 42.059 0.035 0.000 1.255 144 L HN 0.260 nan 8.230 nan 0.000 0.498 145 I N 0.759 121.360 120.570 0.052 0.000 2.335 145 I HA -0.260 3.910 4.170 0.000 0.000 0.251 145 I C 1.368 177.542 176.117 0.095 0.000 1.129 145 I CA 1.326 62.675 61.300 0.082 0.000 1.402 145 I CB -0.161 37.879 38.000 0.066 0.000 1.069 145 I HN 0.465 nan 8.210 nan 0.000 0.424 146 N N -0.594 118.149 118.700 0.072 0.000 2.236 146 N HA 0.028 4.768 4.740 0.000 0.000 0.196 146 N C 1.586 177.136 175.510 0.065 0.000 1.114 146 N CA 0.707 53.802 53.050 0.075 0.000 0.859 146 N CB 0.647 39.169 38.487 0.058 0.000 0.982 146 N HN 0.367 nan 8.380 nan 0.000 0.493 147 S N -1.379 114.356 115.700 0.057 0.000 2.599 147 S HA 0.144 4.614 4.470 0.000 0.000 0.236 147 S C 0.776 175.398 174.600 0.038 0.000 1.077 147 S CA -0.204 58.019 58.200 0.038 0.000 0.906 147 S CB 0.159 63.374 63.200 0.025 0.000 0.804 147 S HN -0.064 nan 8.310 nan 0.000 0.497 148 V N 2.536 122.488 119.914 0.063 0.000 2.834 148 V HA 0.436 4.556 4.120 0.000 0.000 0.301 148 V C -0.788 175.363 176.094 0.095 0.000 1.066 148 V CA -0.580 61.761 62.300 0.067 0.000 1.052 148 V CB 1.381 33.258 31.823 0.089 0.000 1.021 148 V HN 0.387 nan 8.190 nan 0.000 0.480 149 K N 5.235 125.662 120.400 0.044 0.000 2.206 149 K HA 0.414 4.734 4.320 0.000 0.000 0.264 149 K C -1.333 175.350 176.600 0.139 0.000 0.967 149 K CA -0.238 56.099 56.287 0.084 0.000 0.844 149 K CB 2.076 34.436 32.500 -0.234 0.000 1.099 149 K HN 0.608 nan 8.250 nan 0.000 0.441 150 F N 3.342 123.338 119.950 0.076 0.000 2.449 150 F HA 0.269 4.796 4.527 0.000 0.000 0.342 150 F C -1.135 174.651 175.800 -0.024 0.000 1.127 150 F CA -1.000 56.986 58.000 -0.023 0.000 0.975 150 F CB 0.897 39.880 39.000 -0.027 0.000 1.146 150 F HN 0.490 nan 8.300 nan 0.000 0.444 151 Y N 5.903 126.004 120.300 -0.332 0.000 2.328 151 Y HA 0.433 4.984 4.550 0.000 0.000 0.337 151 Y C -0.773 175.029 175.900 -0.163 0.000 1.008 151 Y CA -0.629 57.370 58.100 -0.168 0.000 1.129 151 Y CB 0.997 39.307 38.460 -0.250 0.000 1.185 151 Y HN 0.656 nan 8.280 nan 0.000 0.476 152 Q N 4.978 124.424 119.800 -0.590 0.000 2.271 152 Q HA 0.611 4.951 4.340 0.000 0.000 0.258 152 Q C -1.200 174.446 176.000 -0.590 0.000 0.936 152 Q CA -0.595 55.008 55.803 -0.334 0.000 0.909 152 Q CB 1.626 30.290 28.738 -0.124 0.000 1.253 152 Q HN 0.792 nan 8.270 nan 0.000 0.440 153 A N 3.968 126.696 122.820 -0.153 0.000 2.990 153 A HA 0.419 4.739 4.320 0.000 0.000 0.282 153 A C -0.066 177.520 177.584 0.003 0.000 1.688 153 A CA -0.237 51.839 52.037 0.065 0.000 1.391 153 A CB -0.470 18.673 19.000 0.239 0.000 1.112 153 A HN 0.726 nan 8.150 nan 0.000 0.588 154 S N 0.103 115.761 115.700 -0.069 0.000 2.640 154 S HA 0.658 5.128 4.470 0.000 0.000 0.262 154 S C 0.548 175.135 174.600 -0.022 0.000 1.232 154 S CA 0.124 58.282 58.200 -0.070 0.000 0.988 154 S CB 1.002 64.180 63.200 -0.037 0.000 1.034 154 S HN 0.895 nan 8.310 nan 0.000 0.569 155 T N -0.934 113.542 114.554 -0.130 0.000 2.885 155 T HA 0.291 4.641 4.350 0.000 0.000 0.322 155 T C 0.808 175.333 174.700 -0.292 0.000 1.387 155 T CA -0.121 61.918 62.100 -0.101 0.000 1.041 155 T CB 0.745 69.606 68.868 -0.012 0.000 1.287 155 T HN 0.491 nan 8.240 nan 0.000 0.491 156 S N 1.764 117.236 115.700 -0.381 0.000 2.442 156 S HA -0.057 4.413 4.470 0.000 0.000 0.236 156 S C 1.454 175.868 174.600 -0.310 0.000 1.007 156 S CA 0.672 58.481 58.200 -0.652 0.000 0.965 156 S CB -0.297 62.010 63.200 -1.488 0.000 0.773 156 S HN 0.719 nan 8.310 nan 0.000 0.504 157 E N 1.796 121.886 120.200 -0.183 0.000 2.267 157 E HA -0.031 4.319 4.350 0.000 0.000 0.197 157 E C 1.850 178.351 176.600 -0.164 0.000 0.998 157 E CA 0.587 56.951 56.400 -0.060 0.000 0.830 157 E CB -0.556 29.236 29.700 0.154 0.000 0.751 157 E HN 0.609 nan 8.360 nan 0.000 0.491 158 L N -0.504 120.461 121.223 -0.431 0.000 2.127 158 L HA -0.205 4.135 4.340 0.000 0.000 0.211 158 L C 2.122 178.773 176.870 -0.364 0.000 1.089 158 L CA 1.221 55.654 54.840 -0.678 0.000 0.757 158 L CB -0.551 40.602 42.059 -1.509 0.000 0.899 158 L HN 0.193 nan 8.230 nan 0.000 0.434 159 Y N -0.260 120.049 120.300 0.015 0.000 2.457 159 Y HA -0.008 4.542 4.550 0.000 0.000 0.292 159 Y C 2.254 178.251 175.900 0.161 0.000 1.125 159 Y CA 0.342 58.551 58.100 0.182 0.000 1.254 159 Y CB -0.633 37.923 38.460 0.160 0.000 1.012 159 Y HN 0.267 nan 8.280 nan 0.000 0.555 160 G N 1.006 109.938 108.800 0.219 0.000 2.699 160 G HA2 -0.463 3.497 3.960 0.000 0.000 0.351 160 G HA3 -0.463 3.497 3.960 0.000 0.000 0.351 160 G C 0.514 175.500 174.900 0.143 0.000 1.191 160 G CA 0.861 46.074 45.100 0.187 0.000 0.953 160 G HN 0.358 nan 8.290 nan 0.000 0.557 161 K N 1.560 121.985 120.400 0.042 0.000 2.219 161 K HA 0.442 4.763 4.320 0.000 0.000 0.280 161 K C 0.872 177.406 176.600 -0.109 0.000 1.104 161 K CA -0.074 56.110 56.287 -0.171 0.000 0.925 161 K CB 0.176 32.308 32.500 -0.612 0.000 1.261 161 K HN 0.804 nan 8.250 nan 0.000 0.445 162 V N 2.160 122.100 119.914 0.043 0.000 2.617 162 V HA -0.014 4.106 4.120 0.000 0.000 0.304 162 V C 0.761 176.875 176.094 0.034 0.000 1.040 162 V CA -0.058 62.304 62.300 0.104 0.000 1.149 162 V CB 1.221 33.141 31.823 0.160 0.000 0.914 162 V HN 0.734 nan 8.190 nan 0.000 0.487 163 Q N 2.387 122.238 119.800 0.086 0.000 2.392 163 Q HA 0.335 4.675 4.340 0.000 0.000 0.203 163 Q C 0.188 176.200 176.000 0.021 0.000 0.917 163 Q CA 0.579 56.416 55.803 0.057 0.000 0.939 163 Q CB 0.614 29.426 28.738 0.123 0.000 1.063 163 Q HN 0.984 nan 8.270 nan 0.000 0.516 164 E N -0.285 119.920 120.200 0.008 0.000 2.412 164 E HA 0.537 4.888 4.350 0.000 0.000 0.279 164 E C -1.071 175.516 176.600 -0.021 0.000 0.984 164 E CA -0.471 55.917 56.400 -0.020 0.000 0.788 164 E CB 2.356 32.041 29.700 -0.026 0.000 1.277 164 E HN -0.077 nan 8.360 nan 0.000 0.455 165 I N 2.729 123.282 120.570 -0.028 0.000 2.512 165 I HA 0.313 4.484 4.170 0.000 0.000 0.287 165 I C -2.174 173.942 176.117 -0.001 0.000 1.069 165 I CA -1.763 59.542 61.300 0.008 0.000 1.056 165 I CB 1.892 39.847 38.000 -0.076 0.000 1.229 165 I HN 0.386 nan 8.210 nan 0.000 0.429 166 P HA 0.306 nan 4.420 nan 0.000 0.277 166 P C -1.337 175.930 177.300 -0.055 0.000 1.271 166 P CA -0.542 62.567 63.100 0.015 0.000 0.795 166 P CB 0.722 32.403 31.700 -0.033 0.000 1.101 167 Q N -0.023 119.706 119.800 -0.119 0.000 2.257 167 Q HA 0.378 4.718 4.340 0.000 0.000 0.255 167 Q C 0.345 176.216 176.000 -0.216 0.000 0.920 167 Q CA -0.239 55.382 55.803 -0.302 0.000 0.927 167 Q CB 1.514 29.796 28.738 -0.760 0.000 1.229 167 Q HN 0.360 nan 8.270 nan 0.000 0.433 168 K N 0.379 120.695 120.400 -0.141 0.000 2.208 168 K HA 0.470 4.790 4.320 0.000 0.000 0.241 168 K C -0.183 176.498 176.600 0.135 0.000 1.087 168 K CA -0.816 55.481 56.287 0.017 0.000 0.883 168 K CB 0.623 33.127 32.500 0.006 0.000 1.360 168 K HN 0.135 nan 8.250 nan 0.000 0.496 169 E N 0.634 120.915 120.200 0.135 0.000 2.160 169 E HA -0.142 4.208 4.350 0.000 0.000 0.195 169 E C 1.370 178.004 176.600 0.057 0.000 0.991 169 E CA 2.281 58.765 56.400 0.139 0.000 0.810 169 E CB -0.424 29.301 29.700 0.041 0.000 0.742 169 E HN 0.789 nan 8.360 nan 0.000 0.466 170 T N -2.664 111.901 114.554 0.019 0.000 3.144 170 T HA 0.107 4.457 4.350 0.000 0.000 0.249 170 T C 0.660 175.340 174.700 -0.034 0.000 1.089 170 T CA -0.247 61.838 62.100 -0.025 0.000 0.989 170 T CB -0.055 68.802 68.868 -0.018 0.000 0.992 170 T HN -0.172 nan 8.240 nan 0.000 0.540 171 T N 4.933 119.496 114.554 0.014 0.000 2.814 171 T HA 0.319 4.669 4.350 0.000 0.000 0.297 171 T C -2.481 172.227 174.700 0.012 0.000 0.956 171 T CA -0.884 61.238 62.100 0.037 0.000 1.123 171 T CB 0.811 69.678 68.868 -0.001 0.000 0.902 171 T HN 0.175 nan 8.240 nan 0.000 0.528 172 P HA 0.143 nan 4.420 nan 0.000 0.266 172 P C -0.473 176.880 177.300 0.088 0.000 1.195 172 P CA -0.256 62.800 63.100 -0.072 0.000 0.768 172 P CB 0.275 31.999 31.700 0.040 0.000 0.838 173 F N 1.926 121.948 119.950 0.119 0.000 2.382 173 F HA 0.330 4.857 4.527 0.000 0.000 0.331 173 F C 0.491 176.382 175.800 0.152 0.000 1.121 173 F CA -0.115 57.918 58.000 0.055 0.000 1.183 173 F CB 0.221 39.151 39.000 -0.116 0.000 1.207 173 F HN 0.299 nan 8.300 nan 0.000 0.555 174 Y N 3.765 124.211 120.300 0.243 0.000 2.517 174 Y HA 0.286 4.836 4.550 0.000 0.000 0.328 174 Y C -2.638 173.318 175.900 0.094 0.000 1.130 174 Y CA -2.425 55.763 58.100 0.146 0.000 1.280 174 Y CB 0.739 39.284 38.460 0.142 0.000 1.101 174 Y HN 0.331 nan 8.280 nan 0.000 0.610 175 P HA 0.128 nan 4.420 nan 0.000 0.269 175 P C -0.228 177.190 177.300 0.196 0.000 1.209 175 P CA 0.050 63.219 63.100 0.114 0.000 0.776 175 P CB 1.052 32.739 31.700 -0.021 0.000 0.876 176 R N 0.359 120.963 120.500 0.173 0.000 2.629 176 R HA 0.281 4.621 4.340 0.000 0.000 0.408 176 R C 0.083 176.502 176.300 0.197 0.000 1.057 176 R CA -0.022 56.210 56.100 0.220 0.000 1.119 176 R CB 0.111 30.550 30.300 0.232 0.000 1.403 176 R HN 0.724 nan 8.270 nan 0.000 0.576 177 S N -2.223 113.497 115.700 0.033 0.000 2.615 177 S HA 0.365 4.835 4.470 0.000 0.000 0.268 177 S C -2.747 171.695 174.600 -0.264 0.000 1.146 177 S CA -0.969 57.057 58.200 -0.290 0.000 0.818 177 S CB 2.436 65.415 63.200 -0.368 0.000 1.111 177 S HN -0.280 nan 8.310 nan 0.000 0.465 178 P HA -0.030 nan 4.420 nan 0.000 0.218 178 P C 1.094 178.340 177.300 -0.091 0.000 1.149 178 P CA 0.884 63.865 63.100 -0.198 0.000 0.817 178 P CB -0.168 31.413 31.700 -0.198 0.000 0.785 179 Y N 0.539 120.712 120.300 -0.212 0.000 2.163 179 Y HA -0.095 4.455 4.550 0.000 0.000 0.288 179 Y C 2.416 178.255 175.900 -0.102 0.000 1.136 179 Y CA 2.121 60.152 58.100 -0.115 0.000 1.147 179 Y CB -1.110 37.300 38.460 -0.084 0.000 0.987 179 Y HN -0.132 nan 8.280 nan 0.000 0.509 180 G N -0.026 108.725 108.800 -0.081 0.000 2.418 180 G HA2 -0.265 3.696 3.960 0.000 0.000 0.217 180 G HA3 -0.265 3.696 3.960 0.000 0.000 0.217 180 G C 1.796 176.563 174.900 -0.221 0.000 1.158 180 G CA 1.011 45.985 45.100 -0.210 0.000 0.771 180 G HN 0.625 nan 8.290 nan 0.000 0.545 181 A N 1.064 123.804 122.820 -0.133 0.000 1.930 181 A HA 0.321 4.641 4.320 0.000 0.000 0.217 181 A C 2.793 180.331 177.584 -0.076 0.000 1.175 181 A CA 2.141 54.127 52.037 -0.085 0.000 0.627 181 A CB -0.691 18.275 19.000 -0.057 0.000 0.815 181 A HN 0.739 nan 8.150 nan 0.000 0.443 182 A N -0.420 122.327 122.820 -0.121 0.000 1.898 182 A HA -0.099 4.221 4.320 0.000 0.000 0.216 182 A C 2.066 179.589 177.584 -0.102 0.000 1.181 182 A CA 1.608 53.589 52.037 -0.094 0.000 0.620 182 A CB -0.307 18.623 19.000 -0.117 0.000 0.819 182 A HN 0.319 nan 8.150 nan 0.000 0.442 183 K N -0.652 119.573 120.400 -0.291 0.000 2.148 183 K HA -0.060 4.260 4.320 0.000 0.000 0.204 183 K C 1.807 178.287 176.600 -0.200 0.000 1.050 183 K CA 0.944 57.041 56.287 -0.316 0.000 0.942 183 K CB -0.561 31.583 32.500 -0.593 0.000 0.724 183 K HN 0.452 nan 8.250 nan 0.000 0.446 184 L N 0.297 121.413 121.223 -0.178 0.000 2.093 184 L HA -0.154 4.186 4.340 0.000 0.000 0.208 184 L C 2.294 179.260 176.870 0.160 0.000 1.085 184 L CA 1.470 56.252 54.840 -0.096 0.000 0.755 184 L CB -0.650 41.373 42.059 -0.060 0.000 0.904 184 L HN 0.147 nan 8.230 nan 0.000 0.435 185 Y N 0.095 120.423 120.300 0.046 0.000 2.181 185 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 185 Y C 2.360 178.317 175.900 0.095 0.000 1.146 185 Y CA 1.925 60.087 58.100 0.103 0.000 1.164 185 Y CB -0.477 38.000 38.460 0.027 0.000 0.982 185 Y HN 0.222 nan 8.280 nan 0.000 0.515 186 A N -0.380 122.515 122.820 0.126 0.000 1.902 186 A HA -0.252 4.068 4.320 0.000 0.000 0.217 186 A C 2.164 179.686 177.584 -0.104 0.000 1.181 186 A CA 1.678 53.719 52.037 0.005 0.000 0.623 186 A CB -1.637 17.375 19.000 0.021 0.000 0.818 186 A HN 0.769 nan 8.150 nan 0.000 0.443 187 Y N -1.203 118.948 120.300 -0.249 0.000 2.128 187 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 187 Y C 2.114 177.757 175.900 -0.427 0.000 1.154 187 Y CA 2.132 59.995 58.100 -0.396 0.000 1.149 187 Y CB -0.382 37.735 38.460 -0.571 0.000 0.976 187 Y HN 0.445 nan 8.280 nan 0.000 0.505 188 W N -0.614 120.735 121.300 0.082 0.000 2.436 188 W HA -0.094 4.566 4.660 0.000 0.000 0.284 188 W C 2.157 178.556 176.519 -0.199 0.000 1.225 188 W CA 0.555 57.885 57.345 -0.024 0.000 1.271 188 W CB -0.253 29.214 29.460 0.011 0.000 1.114 188 W HN 0.109 nan 8.180 nan 0.000 0.559 189 I N -0.370 120.116 120.570 -0.140 0.000 2.439 189 I HA -0.193 3.977 4.170 0.000 0.000 0.251 189 I C 2.026 178.122 176.117 -0.035 0.000 1.139 189 I CA 1.242 62.461 61.300 -0.136 0.000 1.438 189 I CB -0.529 37.264 38.000 -0.344 0.000 1.085 189 I HN -0.231 nan 8.210 nan 0.000 0.427 190 V N -0.443 119.354 119.914 -0.194 0.000 2.307 190 V HA -0.239 3.881 4.120 0.000 0.000 0.245 190 V C 2.464 178.428 176.094 -0.217 0.000 1.045 190 V CA 1.736 63.872 62.300 -0.275 0.000 1.024 190 V CB -0.414 31.199 31.823 -0.350 0.000 0.651 190 V HN 0.259 nan 8.190 nan 0.000 0.449 191 V N 0.617 120.360 119.914 -0.284 0.000 2.392 191 V HA -0.309 3.811 4.120 0.000 0.000 0.249 191 V C 2.266 178.316 176.094 -0.072 0.000 1.059 191 V CA 2.453 64.627 62.300 -0.211 0.000 1.051 191 V CB -0.920 30.792 31.823 -0.186 0.000 0.658 191 V HN 0.679 nan 8.190 nan 0.000 0.455 192 N N -0.675 118.019 118.700 -0.010 0.000 2.188 192 N HA -0.142 4.598 4.740 0.000 0.000 0.184 192 N C 1.871 177.279 175.510 -0.170 0.000 1.018 192 N CA 1.189 54.195 53.050 -0.073 0.000 0.858 192 N CB -0.068 38.385 38.487 -0.057 0.000 0.989 192 N HN 0.421 nan 8.380 nan 0.000 0.426 193 F N 1.652 121.493 119.950 -0.183 0.000 2.259 193 F HA 0.021 4.548 4.527 0.000 0.000 0.298 193 F C 2.724 178.435 175.800 -0.147 0.000 1.088 193 F CA 0.773 58.700 58.000 -0.121 0.000 1.358 193 F CB -0.275 38.669 39.000 -0.095 0.000 1.040 193 F HN 0.012 nan 8.300 nan 0.000 0.505 194 R N 0.665 121.159 120.500 -0.011 0.000 2.073 194 R HA -0.156 4.184 4.340 0.000 0.000 0.234 194 R C 1.952 178.179 176.300 -0.122 0.000 1.134 194 R CA 1.983 58.038 56.100 -0.076 0.000 0.952 194 R CB -0.283 29.930 30.300 -0.144 0.000 0.850 194 R HN 0.285 nan 8.270 nan 0.000 0.433 195 E N -0.299 119.804 120.200 -0.161 0.000 2.107 195 E HA -0.095 4.255 4.350 0.000 0.000 0.191 195 E C 1.897 178.340 176.600 -0.262 0.000 0.982 195 E CA 0.966 57.260 56.400 -0.176 0.000 0.809 195 E CB 0.010 29.626 29.700 -0.140 0.000 0.756 195 E HN 0.486 nan 8.360 nan 0.000 0.459 196 A N 0.270 122.811 122.820 -0.464 0.000 1.930 196 A HA -0.080 4.240 4.320 0.000 0.000 0.215 196 A C 1.229 178.372 177.584 -0.735 0.000 1.176 196 A CA 0.934 52.512 52.037 -0.765 0.000 0.632 196 A CB -0.270 17.878 19.000 -1.419 0.000 0.819 196 A HN 0.311 nan 8.150 nan 0.000 0.445 197 Y N -1.879 118.344 120.300 -0.129 0.000 2.588 197 Y HA 0.291 4.841 4.550 0.000 0.000 0.247 197 Y C 0.751 176.633 175.900 -0.029 0.000 1.157 197 Y CA -0.128 57.923 58.100 -0.082 0.000 1.215 197 Y CB 0.016 38.421 38.460 -0.091 0.000 1.245 197 Y HN 0.461 nan 8.280 nan 0.000 0.534 198 N N 1.073 119.793 118.700 0.034 0.000 2.741 198 N HA -0.221 4.519 4.740 0.000 0.000 0.250 198 N C -0.436 175.125 175.510 0.085 0.000 1.115 198 N CA -0.171 52.902 53.050 0.038 0.000 0.724 198 N CB -0.594 37.921 38.487 0.046 0.000 1.090 198 N HN 0.210 nan 8.380 nan 0.000 0.558 199 L N 1.193 122.483 121.223 0.112 0.000 2.426 199 L HA 0.304 4.644 4.340 0.000 0.000 0.271 199 L C -0.169 176.766 176.870 0.108 0.000 1.169 199 L CA 0.126 55.050 54.840 0.140 0.000 0.836 199 L CB 0.247 42.398 42.059 0.153 0.000 1.112 199 L HN 0.125 nan 8.230 nan 0.000 0.465 200 F N 5.838 125.812 119.950 0.039 0.000 2.464 200 F HA 0.579 5.106 4.527 0.000 0.000 0.353 200 F C 0.130 175.956 175.800 0.043 0.000 1.191 200 F CA -0.063 57.956 58.000 0.031 0.000 1.147 200 F CB -0.200 38.821 39.000 0.035 0.000 1.294 200 F HN 0.633 nan 8.300 nan 0.000 0.583 201 A N 5.588 128.383 122.820 -0.042 0.000 2.449 201 A HA 0.789 5.109 4.320 0.000 0.000 0.302 201 A C -1.381 176.131 177.584 -0.119 0.000 1.048 201 A CA -0.359 51.700 52.037 0.037 0.000 0.708 201 A CB 1.464 20.393 19.000 -0.119 0.000 1.274 201 A HN 0.987 nan 8.150 nan 0.000 0.410 202 V N -0.246 119.643 119.914 -0.042 0.000 3.007 202 V HA 0.668 4.788 4.120 0.000 0.000 0.311 202 V C -0.992 174.955 176.094 -0.244 0.000 1.120 202 V CA -1.140 61.080 62.300 -0.132 0.000 0.980 202 V CB 2.256 34.100 31.823 0.036 0.000 1.033 202 V HN 0.740 nan 8.190 nan 0.000 0.429 203 N N 2.489 121.009 118.700 -0.299 0.000 2.437 203 N HA 0.460 5.200 4.740 0.000 0.000 0.259 203 N C 0.081 175.501 175.510 -0.149 0.000 0.983 203 N CA 0.099 52.946 53.050 -0.338 0.000 0.937 203 N CB 2.023 40.251 38.487 -0.431 0.000 1.122 203 N HN 1.185 nan 8.380 nan 0.000 0.499 204 G N 2.394 111.038 108.800 -0.259 0.000 2.356 204 G HA2 0.358 4.318 3.960 0.000 0.000 0.300 204 G HA3 0.358 4.318 3.960 0.000 0.000 0.300 204 G C 0.300 175.270 174.900 0.118 0.000 1.107 204 G CA -0.434 44.728 45.100 0.103 0.000 0.960 204 G HN 0.594 nan 8.290 nan 0.000 0.418 205 I N 3.620 124.302 120.570 0.185 0.000 2.257 205 I HA 0.117 4.287 4.170 0.000 0.000 0.290 205 I C -0.493 175.790 176.117 0.277 0.000 1.137 205 I CA -0.523 60.891 61.300 0.190 0.000 1.255 205 I CB 0.453 38.615 38.000 0.271 0.000 1.485 205 I HN 0.080 nan 8.210 nan 0.000 0.534 206 L N 5.563 126.934 121.223 0.248 0.000 2.292 206 L HA 0.398 4.738 4.340 0.000 0.000 0.284 206 L C -0.004 177.125 176.870 0.432 0.000 1.065 206 L CA 0.172 55.236 54.840 0.374 0.000 0.806 206 L CB 0.258 42.549 42.059 0.387 0.000 1.175 206 L HN 0.181 nan 8.230 nan 0.000 0.431 207 F N 1.086 121.262 119.950 0.377 0.000 2.375 207 F HA 0.267 4.794 4.527 0.000 0.000 0.313 207 F C 0.965 176.990 175.800 0.375 0.000 1.176 207 F CA -0.727 57.462 58.000 0.315 0.000 1.142 207 F CB 0.240 39.386 39.000 0.242 0.000 1.275 207 F HN 0.448 nan 8.300 nan 0.000 0.544 208 N N 1.251 120.131 118.700 0.301 0.000 2.294 208 N HA -0.009 4.731 4.740 0.000 0.000 0.263 208 N C -0.826 174.804 175.510 0.200 0.000 1.281 208 N CA 0.550 53.691 53.050 0.151 0.000 0.846 208 N CB -0.276 38.270 38.487 0.098 0.000 1.061 208 N HN 0.432 nan 8.380 nan 0.000 0.478 209 H N -0.361 118.663 119.070 -0.076 0.000 2.771 209 H HA 0.548 5.104 4.556 0.000 0.000 0.361 209 H C -0.874 174.324 175.328 -0.217 0.000 1.108 209 H CA -0.810 55.046 56.048 -0.321 0.000 1.201 209 H CB 1.452 30.731 29.762 -0.806 0.000 1.681 209 H HN 0.412 nan 8.280 nan 0.000 0.534 210 E N 1.653 121.762 120.200 -0.152 0.000 2.404 210 E HA 0.635 4.985 4.350 0.000 0.000 0.264 210 E C -0.371 176.012 176.600 -0.362 0.000 0.946 210 E CA -1.034 55.233 56.400 -0.221 0.000 0.806 210 E CB 2.402 31.985 29.700 -0.195 0.000 1.334 210 E HN 0.807 nan 8.360 nan 0.000 0.429 211 S N -2.099 113.423 115.700 -0.296 0.000 2.688 211 S HA 0.238 4.708 4.470 0.000 0.000 0.266 211 S C -2.771 171.768 174.600 -0.102 0.000 1.061 211 S CA -0.863 57.124 58.200 -0.354 0.000 0.844 211 S CB 0.937 64.042 63.200 -0.158 0.000 1.103 211 S HN 0.154 nan 8.310 nan 0.000 0.471 212 P HA 0.223 nan 4.420 nan 0.000 0.234 212 P C 0.693 177.998 177.300 0.009 0.000 1.167 212 P CA 0.643 63.747 63.100 0.006 0.000 0.763 212 P CB -0.049 31.674 31.700 0.038 0.000 0.835 213 R N -1.630 118.891 120.500 0.035 0.000 2.362 213 R HA 0.149 4.489 4.340 0.000 0.000 0.227 213 R C 0.809 177.111 176.300 0.004 0.000 0.905 213 R CA -0.387 55.712 56.100 -0.001 0.000 1.067 213 R CB -0.078 30.181 30.300 -0.068 0.000 1.078 213 R HN -0.048 nan 8.270 nan 0.000 0.516 214 R N 0.965 121.460 120.500 -0.009 0.000 2.698 214 R HA 0.059 4.399 4.340 0.000 0.000 0.266 214 R C 0.060 176.398 176.300 0.062 0.000 1.026 214 R CA 0.274 56.355 56.100 -0.030 0.000 1.102 214 R CB 0.141 30.389 30.300 -0.087 0.000 0.978 214 R HN 0.159 nan 8.270 nan 0.000 0.436 215 G N 2.160 111.073 108.800 0.188 0.000 2.432 215 G HA2 0.264 4.224 3.960 0.000 0.000 0.239 215 G HA3 0.264 4.224 3.960 0.000 0.000 0.239 215 G C 0.712 175.762 174.900 0.251 0.000 1.291 215 G CA -0.021 45.260 45.100 0.302 0.000 0.863 215 G HN 0.874 nan 8.290 nan 0.000 0.560 216 A N 1.779 124.651 122.820 0.087 0.000 2.125 216 A HA -0.117 4.203 4.320 0.000 0.000 0.219 216 A C 1.999 179.563 177.584 -0.033 0.000 1.156 216 A CA 1.533 53.576 52.037 0.010 0.000 0.671 216 A CB -0.327 18.658 19.000 -0.024 0.000 0.794 216 A HN 0.783 nan 8.150 nan 0.000 0.459 217 N N -1.818 116.835 118.700 -0.078 0.000 2.422 217 N HA 0.090 4.831 4.740 0.000 0.000 0.181 217 N C -0.457 174.938 175.510 -0.192 0.000 1.080 217 N CA -0.298 52.617 53.050 -0.226 0.000 0.893 217 N CB 0.049 38.254 38.487 -0.471 0.000 0.973 217 N HN 0.401 nan 8.380 nan 0.000 0.456 218 F N -0.213 119.785 119.950 0.080 0.000 2.380 218 F HA 0.086 4.613 4.527 0.000 0.000 0.325 218 F C 1.371 177.132 175.800 -0.064 0.000 1.136 218 F CA -0.461 57.557 58.000 0.031 0.000 1.171 218 F CB 0.944 39.926 39.000 -0.029 0.000 1.230 218 F HN -0.309 nan 8.300 nan 0.000 0.554 219 V N 1.314 121.281 119.914 0.087 0.000 2.427 219 V HA -0.230 3.890 4.120 0.000 0.000 0.248 219 V C 2.134 178.058 176.094 -0.283 0.000 1.051 219 V CA 2.589 64.858 62.300 -0.052 0.000 1.048 219 V CB -0.574 31.264 31.823 0.026 0.000 0.666 219 V HN 1.058 nan 8.190 nan 0.000 0.456 220 T N -1.263 113.001 114.554 -0.484 0.000 2.737 220 T HA -0.252 4.098 4.350 0.000 0.000 0.265 220 T C 1.994 176.397 174.700 -0.495 0.000 1.038 220 T CA 1.594 63.064 62.100 -1.050 0.000 1.144 220 T CB -0.484 67.698 68.868 -1.142 0.000 0.866 220 T HN 0.383 nan 8.240 nan 0.000 0.434 221 R N 1.614 121.971 120.500 -0.238 0.000 2.115 221 R HA 0.156 4.496 4.340 0.000 0.000 0.226 221 R C 2.466 178.681 176.300 -0.143 0.000 1.100 221 R CA 1.549 57.573 56.100 -0.128 0.000 0.980 221 R CB -0.528 29.748 30.300 -0.039 0.000 0.875 221 R HN 0.594 nan 8.270 nan 0.000 0.445 222 K N 0.056 120.369 120.400 -0.145 0.000 2.063 222 K HA -0.128 4.192 4.320 0.000 0.000 0.208 222 K C 1.839 178.257 176.600 -0.303 0.000 1.048 222 K CA 1.866 58.043 56.287 -0.184 0.000 0.928 222 K CB -0.181 32.238 32.500 -0.135 0.000 0.713 222 K HN 0.218 nan 8.250 nan 0.000 0.442 223 I N 1.203 121.637 120.570 -0.227 0.000 2.163 223 I HA -0.277 3.893 4.170 0.000 0.000 0.240 223 I C 2.564 178.533 176.117 -0.246 0.000 1.081 223 I CA 1.474 62.654 61.300 -0.201 0.000 1.353 223 I CB -0.386 37.681 38.000 0.113 0.000 1.054 223 I HN 0.343 nan 8.210 nan 0.000 0.407 224 S N 1.040 116.673 115.700 -0.112 0.000 2.382 224 S HA -0.181 4.289 4.470 0.000 0.000 0.228 224 S C 2.120 176.608 174.600 -0.186 0.000 1.027 224 S CA 0.890 59.024 58.200 -0.110 0.000 0.991 224 S CB -0.471 62.707 63.200 -0.036 0.000 0.823 224 S HN 0.367 nan 8.310 nan 0.000 0.469 225 R N 0.990 121.368 120.500 -0.203 0.000 2.073 225 R HA 0.095 4.435 4.340 0.000 0.000 0.229 225 R C 2.759 178.905 176.300 -0.257 0.000 1.120 225 R CA 1.458 57.446 56.100 -0.186 0.000 0.967 225 R CB -0.555 29.653 30.300 -0.153 0.000 0.862 225 R HN 0.428 nan 8.270 nan 0.000 0.436 226 S N 0.346 115.780 115.700 -0.443 0.000 2.368 226 S HA -0.094 4.376 4.470 0.000 0.000 0.225 226 S C 2.082 176.429 174.600 -0.421 0.000 1.030 226 S CA 1.084 58.932 58.200 -0.587 0.000 0.999 226 S CB -0.106 62.190 63.200 -1.507 0.000 0.844 226 S HN 0.062 nan 8.310 nan 0.000 0.459 227 V N 1.937 121.562 119.914 -0.482 0.000 2.343 227 V HA -0.193 3.927 4.120 0.000 0.000 0.247 227 V C 2.624 178.572 176.094 -0.243 0.000 1.051 227 V CA 1.679 63.694 62.300 -0.475 0.000 1.036 227 V CB -1.147 30.282 31.823 -0.657 0.000 0.654 227 V HN 0.531 nan 8.190 nan 0.000 0.451 228 A N -0.277 122.434 122.820 -0.182 0.000 1.883 228 A HA -0.265 4.055 4.320 0.000 0.000 0.217 228 A C 2.280 179.868 177.584 0.008 0.000 1.186 228 A CA 2.113 54.112 52.037 -0.063 0.000 0.624 228 A CB -0.481 18.482 19.000 -0.061 0.000 0.822 228 A HN 0.537 nan 8.150 nan 0.000 0.444 229 K N -0.509 119.864 120.400 -0.045 0.000 2.032 229 K HA -0.109 4.211 4.320 0.000 0.000 0.209 229 K C 1.825 178.444 176.600 0.032 0.000 1.048 229 K CA 1.670 57.952 56.287 -0.009 0.000 0.927 229 K CB -0.433 32.050 32.500 -0.030 0.000 0.712 229 K HN 0.549 nan 8.250 nan 0.000 0.441 230 I N 0.096 120.689 120.570 0.039 0.000 2.264 230 I HA -0.303 3.867 4.170 0.000 0.000 0.248 230 I C 2.362 178.543 176.117 0.107 0.000 1.111 230 I CA 1.149 62.502 61.300 0.087 0.000 1.382 230 I CB -0.274 37.790 38.000 0.106 0.000 1.060 230 I HN 0.174 nan 8.210 nan 0.000 0.418 231 Y N 1.558 121.826 120.300 -0.052 0.000 2.242 231 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 231 Y C 2.003 177.886 175.900 -0.027 0.000 1.137 231 Y CA 1.462 59.536 58.100 -0.042 0.000 1.181 231 Y CB -0.148 38.273 38.460 -0.064 0.000 0.989 231 Y HN 0.042 nan 8.280 nan 0.000 0.527 232 L N -0.354 120.860 121.223 -0.015 0.000 2.612 232 L HA 0.197 4.538 4.340 0.000 0.000 0.230 232 L C 1.684 178.501 176.870 -0.089 0.000 1.140 232 L CA 0.627 55.389 54.840 -0.130 0.000 0.896 232 L CB -0.744 41.295 42.059 -0.033 0.000 1.065 232 L HN 0.490 nan 8.230 nan 0.000 0.447 233 G N 0.209 108.983 108.800 -0.045 0.000 2.155 233 G HA2 -0.346 3.614 3.960 0.000 0.000 0.257 233 G HA3 -0.346 3.614 3.960 0.000 0.000 0.257 233 G C 0.788 175.694 174.900 0.009 0.000 0.983 233 G CA 0.538 45.631 45.100 -0.012 0.000 0.676 233 G HN 0.496 nan 8.290 nan 0.000 0.528 234 Q N -1.528 118.279 119.800 0.012 0.000 2.425 234 Q HA 0.511 4.851 4.340 0.000 0.000 0.204 234 Q C 0.551 176.574 176.000 0.039 0.000 0.933 234 Q CA 0.619 56.432 55.803 0.017 0.000 0.939 234 Q CB 0.462 29.203 28.738 0.006 0.000 1.044 234 Q HN 0.553 nan 8.270 nan 0.000 0.513 235 L N -1.309 119.952 121.223 0.063 0.000 2.582 235 L HA 0.200 4.540 4.340 0.000 0.000 0.257 235 L C -0.385 176.576 176.870 0.152 0.000 0.974 235 L CA -0.125 54.775 54.840 0.100 0.000 0.851 235 L CB 1.902 44.018 42.059 0.094 0.000 1.424 235 L HN -0.197 nan 8.230 nan 0.000 0.412 236 E N 1.022 121.333 120.200 0.185 0.000 2.290 236 E HA 0.214 4.564 4.350 0.000 0.000 0.199 236 E C -0.487 176.332 176.600 0.366 0.000 0.912 236 E CA 0.342 56.890 56.400 0.247 0.000 0.924 236 E CB 1.106 30.903 29.700 0.161 0.000 0.901 236 E HN 0.496 nan 8.360 nan 0.000 0.487 237 C N 0.231 119.718 119.300 0.312 0.000 3.239 237 C HA 0.652 5.113 4.460 0.000 0.000 0.317 237 C C -1.805 173.421 174.990 0.394 0.000 1.310 237 C CA -0.846 58.367 59.018 0.326 0.000 1.371 237 C CB 0.814 28.654 27.740 0.166 0.000 1.714 237 C HN 0.342 nan 8.230 nan 0.000 0.473 238 F N 1.981 122.038 119.950 0.179 0.000 2.662 238 F HA 0.833 5.360 4.527 0.000 0.000 0.312 238 F C -0.484 175.410 175.800 0.156 0.000 1.113 238 F CA -0.432 57.654 58.000 0.143 0.000 0.951 238 F CB 1.166 40.232 39.000 0.111 0.000 1.344 238 F HN 0.615 nan 8.300 nan 0.000 0.462 239 S N 1.967 117.796 115.700 0.214 0.000 2.537 239 S HA 0.876 5.346 4.470 0.000 0.000 0.301 239 S C -1.163 173.501 174.600 0.107 0.000 1.092 239 S CA -0.679 57.599 58.200 0.130 0.000 1.048 239 S CB 1.903 65.269 63.200 0.277 0.000 1.053 239 S HN 0.830 nan 8.310 nan 0.000 0.501 240 L N 0.809 122.089 121.223 0.094 0.000 2.230 240 L HA 0.743 5.083 4.340 0.000 0.000 0.255 240 L C 1.182 178.192 176.870 0.233 0.000 1.039 240 L CA -0.876 54.001 54.840 0.061 0.000 0.846 240 L CB 1.695 43.811 42.059 0.096 0.000 1.419 240 L HN 0.916 nan 8.230 nan 0.000 0.435 241 G N -0.721 108.191 108.800 0.186 0.000 3.226 241 G HA2 -0.019 3.941 3.960 0.000 0.000 0.190 241 G HA3 -0.019 3.941 3.960 0.000 0.000 0.190 241 G C -0.186 174.644 174.900 -0.118 0.000 1.988 241 G CA -0.090 45.151 45.100 0.235 0.000 0.859 241 G HN 0.509 nan 8.290 nan 0.000 0.631 242 N N 1.222 119.573 118.700 -0.582 0.000 2.402 242 N HA 0.152 4.892 4.740 0.000 0.000 0.259 242 N C 1.349 176.737 175.510 -0.203 0.000 1.167 242 N CA -0.033 52.652 53.050 -0.610 0.000 0.949 242 N CB 0.463 38.535 38.487 -0.693 0.000 1.212 242 N HN 0.251 nan 8.380 nan 0.000 0.493 243 L N 1.502 122.646 121.223 -0.131 0.000 2.275 243 L HA -0.026 4.314 4.340 0.000 0.000 0.215 243 L C 0.688 177.506 176.870 -0.086 0.000 1.119 243 L CA 0.754 55.526 54.840 -0.113 0.000 0.790 243 L CB -0.038 41.858 42.059 -0.270 0.000 0.919 243 L HN 0.464 nan 8.230 nan 0.000 0.443 244 D N 0.479 120.827 120.400 -0.086 0.000 2.339 244 D HA 0.133 4.773 4.640 0.000 0.000 0.217 244 D C 0.946 177.239 176.300 -0.011 0.000 1.050 244 D CA 0.158 54.131 54.000 -0.045 0.000 0.856 244 D CB 0.269 41.044 40.800 -0.042 0.000 0.922 244 D HN 0.163 nan 8.370 nan 0.000 0.518 245 A N 1.039 123.849 122.820 -0.017 0.000 2.498 245 A HA 0.175 4.495 4.320 0.000 0.000 0.239 245 A C 0.413 177.982 177.584 -0.026 0.000 1.068 245 A CA 0.250 52.276 52.037 -0.018 0.000 0.766 245 A CB 0.437 19.422 19.000 -0.025 0.000 1.003 245 A HN -0.061 nan 8.150 nan 0.000 0.497 246 K N 1.912 122.258 120.400 -0.090 0.000 2.292 246 K HA 0.586 4.907 4.320 0.000 0.000 0.257 246 K C -0.560 175.756 176.600 -0.474 0.000 0.940 246 K CA -0.747 55.408 56.287 -0.220 0.000 0.811 246 K CB 1.721 34.141 32.500 -0.133 0.000 1.120 246 K HN 0.650 nan 8.250 nan 0.000 0.428 247 R N 1.146 121.207 120.500 -0.732 0.000 2.808 247 R HA 0.264 4.604 4.340 0.000 0.000 0.272 247 R C -1.320 174.507 176.300 -0.787 0.000 0.995 247 R CA -0.867 54.644 56.100 -0.982 0.000 0.917 247 R CB 1.715 30.849 30.300 -1.944 0.000 1.217 247 R HN 0.656 nan 8.270 nan 0.000 0.471 248 D N 1.371 121.471 120.400 -0.500 0.000 2.427 248 D HA 0.197 4.837 4.640 0.000 0.000 0.226 248 D C -0.817 175.491 176.300 0.013 0.000 1.076 248 D CA -0.187 53.717 54.000 -0.160 0.000 0.849 248 D CB 0.575 41.338 40.800 -0.062 0.000 1.052 248 D HN 0.240 nan 8.370 nan 0.000 0.515 249 W N 3.400 124.827 121.300 0.212 0.000 2.417 249 W HA 0.553 5.213 4.660 0.000 0.000 0.315 249 W C 0.385 177.077 176.519 0.288 0.000 1.045 249 W CA -0.935 56.568 57.345 0.264 0.000 1.221 249 W CB 1.953 31.651 29.460 0.396 0.000 1.309 249 W HN 0.368 nan 8.180 nan 0.000 0.453 250 G N 1.425 110.451 108.800 0.377 0.000 2.932 250 G HA2 0.288 4.248 3.960 0.000 0.000 0.283 250 G HA3 0.288 4.248 3.960 0.000 0.000 0.283 250 G C -1.463 173.439 174.900 0.004 0.000 1.336 250 G CA -0.509 44.735 45.100 0.241 0.000 1.056 250 G HN 0.449 nan 8.290 nan 0.000 0.522 251 H N 0.379 119.425 119.070 -0.041 0.000 2.488 251 H HA 0.466 5.022 4.556 0.000 0.000 0.322 251 H C 1.284 176.495 175.328 -0.195 0.000 1.078 251 H CA 0.028 56.023 56.048 -0.090 0.000 1.260 251 H CB 1.775 31.516 29.762 -0.035 0.000 1.425 251 H HN 0.460 nan 8.280 nan 0.000 0.471 252 A N 5.144 127.873 122.820 -0.151 0.000 1.986 252 A HA -0.211 4.109 4.320 0.000 0.000 0.220 252 A C 2.341 179.862 177.584 -0.105 0.000 1.171 252 A CA 1.874 53.874 52.037 -0.060 0.000 0.640 252 A CB -0.367 18.674 19.000 0.069 0.000 0.811 252 A HN 0.801 nan 8.150 nan 0.000 0.451 253 K N -0.641 119.643 120.400 -0.194 0.000 2.097 253 K HA -0.198 4.122 4.320 0.000 0.000 0.206 253 K C 1.192 177.749 176.600 -0.072 0.000 1.049 253 K CA 1.674 57.730 56.287 -0.384 0.000 0.933 253 K CB -0.157 32.017 32.500 -0.544 0.000 0.717 253 K HN 0.404 nan 8.250 nan 0.000 0.442 254 D N -0.504 119.964 120.400 0.114 0.000 2.144 254 D HA -0.140 4.500 4.640 0.000 0.000 0.200 254 D C 1.641 178.216 176.300 0.457 0.000 0.978 254 D CA 1.065 55.243 54.000 0.297 0.000 0.833 254 D CB -0.177 40.893 40.800 0.451 0.000 0.961 254 D HN 0.252 nan 8.370 nan 0.000 0.470 255 Y N 0.777 121.095 120.300 0.030 0.000 2.314 255 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 255 Y C 2.467 178.161 175.900 -0.344 0.000 1.129 255 Y CA 0.294 58.262 58.100 -0.220 0.000 1.201 255 Y CB -0.913 37.256 38.460 -0.485 0.000 0.999 255 Y HN -0.086 nan 8.280 nan 0.000 0.541 256 V N -1.369 118.451 119.914 -0.155 0.000 2.626 256 V HA -0.211 3.909 4.120 0.000 0.000 0.252 256 V C 1.908 177.683 176.094 -0.532 0.000 1.067 256 V CA 2.077 64.179 62.300 -0.330 0.000 1.081 256 V CB -0.677 30.980 31.823 -0.276 0.000 0.686 256 V HN 0.423 nan 8.190 nan 0.000 0.468 257 E N 1.249 121.138 120.200 -0.518 0.000 2.110 257 E HA -0.163 4.187 4.350 0.000 0.000 0.193 257 E C 2.176 178.652 176.600 -0.207 0.000 0.988 257 E CA 1.366 57.379 56.400 -0.645 0.000 0.804 257 E CB -0.335 29.236 29.700 -0.215 0.000 0.745 257 E HN 0.707 nan 8.360 nan 0.000 0.458 258 A N 0.872 123.519 122.820 -0.288 0.000 1.933 258 A HA -0.180 4.140 4.320 0.000 0.000 0.218 258 A C 2.165 179.559 177.584 -0.317 0.000 1.175 258 A CA 1.581 53.325 52.037 -0.488 0.000 0.628 258 A CB -0.487 17.803 19.000 -1.184 0.000 0.814 258 A HN 0.310 nan 8.150 nan 0.000 0.444 259 M N -2.503 116.881 119.600 -0.360 0.000 2.080 259 M HA -0.183 4.298 4.480 0.000 0.000 0.260 259 M C 2.137 178.418 176.300 -0.033 0.000 1.068 259 M CA 2.017 57.056 55.300 -0.435 0.000 1.109 259 M CB -0.455 31.653 32.600 -0.820 0.000 1.342 259 M HN 0.730 nan 8.290 nan 0.000 0.405 260 W N 1.421 122.621 121.300 -0.166 0.000 2.355 260 W HA -0.148 4.512 4.660 0.000 0.000 0.309 260 W C 1.810 178.370 176.519 0.069 0.000 1.206 260 W CA 1.399 58.770 57.345 0.044 0.000 1.284 260 W CB -0.377 29.099 29.460 0.027 0.000 1.145 260 W HN 0.040 nan 8.180 nan 0.000 0.502 261 L N 0.221 121.445 121.223 0.002 0.000 2.079 261 L HA -0.307 4.034 4.340 0.000 0.000 0.210 261 L C 2.571 179.304 176.870 -0.230 0.000 1.081 261 L CA 1.766 56.490 54.840 -0.194 0.000 0.752 261 L CB -0.760 41.283 42.059 -0.027 0.000 0.896 261 L HN 0.070 nan 8.230 nan 0.000 0.433 262 M N -0.896 118.623 119.600 -0.135 0.000 2.213 262 M HA -0.192 4.288 4.480 0.000 0.000 0.263 262 M C 1.957 178.345 176.300 0.147 0.000 1.062 262 M CA 1.500 56.801 55.300 0.003 0.000 1.105 262 M CB -0.160 32.551 32.600 0.184 0.000 1.385 262 M HN 0.256 nan 8.290 nan 0.000 0.417 263 L N -0.630 120.610 121.223 0.027 0.000 2.492 263 L HA -0.065 4.275 4.340 0.000 0.000 0.223 263 L C 2.068 178.769 176.870 -0.282 0.000 1.132 263 L CA 0.296 55.110 54.840 -0.043 0.000 0.850 263 L CB -0.434 41.557 42.059 -0.112 0.000 0.966 263 L HN 0.328 nan 8.230 nan 0.000 0.454 264 Q N -0.400 119.185 119.800 -0.358 0.000 2.424 264 Q HA 0.060 4.400 4.340 0.000 0.000 0.204 264 Q C 0.605 176.512 176.000 -0.155 0.000 0.933 264 Q CA 0.018 55.594 55.803 -0.379 0.000 0.929 264 Q CB 0.048 28.409 28.738 -0.627 0.000 1.037 264 Q HN 0.516 nan 8.270 nan 0.000 0.511 265 N N 1.422 120.119 118.700 -0.004 0.000 2.416 265 N HA -0.085 4.655 4.740 0.000 0.000 0.246 265 N C 0.048 175.689 175.510 0.218 0.000 1.260 265 N CA -0.123 53.007 53.050 0.133 0.000 0.897 265 N CB 0.786 39.420 38.487 0.245 0.000 1.110 265 N HN -0.088 nan 8.380 nan 0.000 0.439 266 D N 1.402 121.908 120.400 0.177 0.000 2.183 266 D HA -0.015 4.625 4.640 0.000 0.000 0.203 266 D C -0.198 176.286 176.300 0.308 0.000 0.969 266 D CA 1.426 55.536 54.000 0.183 0.000 0.842 266 D CB 0.284 41.152 40.800 0.112 0.000 0.957 266 D HN 0.584 nan 8.370 nan 0.000 0.484 267 E N -0.161 120.189 120.200 0.251 0.000 2.277 267 E HA 0.320 4.670 4.350 0.000 0.000 0.266 267 E C -2.480 174.040 176.600 -0.133 0.000 0.901 267 E CA -2.145 54.316 56.400 0.102 0.000 0.782 267 E CB 2.646 32.357 29.700 0.018 0.000 1.228 267 E HN -0.104 nan 8.360 nan 0.000 0.424 268 P HA 0.113 nan 4.420 nan 0.000 0.280 268 P C -1.111 175.949 177.300 -0.401 0.000 1.300 268 P CA 0.170 62.659 63.100 -1.019 0.000 0.785 268 P CB 0.640 31.539 31.700 -1.336 0.000 0.874 269 E N 2.113 122.195 120.200 -0.197 0.000 2.369 269 E HA 0.322 4.672 4.350 0.000 0.000 0.270 269 E C -0.844 175.593 176.600 -0.271 0.000 0.909 269 E CA -0.879 55.362 56.400 -0.264 0.000 0.775 269 E CB 1.766 31.255 29.700 -0.353 0.000 1.270 269 E HN 0.417 nan 8.360 nan 0.000 0.445 270 D N 1.087 121.251 120.400 -0.392 0.000 2.225 270 D HA 0.446 5.086 4.640 0.000 0.000 0.249 270 D C -0.775 175.256 176.300 -0.449 0.000 1.052 270 D CA 0.130 53.985 54.000 -0.242 0.000 0.909 270 D CB 0.905 41.610 40.800 -0.159 0.000 1.186 270 D HN 0.185 nan 8.370 nan 0.000 0.431 271 F N -0.139 119.838 119.950 0.044 0.000 2.591 271 F HA 0.228 4.755 4.527 0.000 0.000 0.309 271 F C 0.004 175.863 175.800 0.097 0.000 1.098 271 F CA -1.097 56.939 58.000 0.060 0.000 0.937 271 F CB 1.626 40.635 39.000 0.015 0.000 1.250 271 F HN -0.061 nan 8.300 nan 0.000 0.447 272 V N 4.680 124.791 119.914 0.328 0.000 2.583 272 V HA 0.330 4.451 4.120 0.000 0.000 0.287 272 V C -0.126 176.060 176.094 0.153 0.000 1.051 272 V CA -0.258 62.235 62.300 0.322 0.000 1.010 272 V CB 1.078 33.093 31.823 0.320 0.000 0.988 272 V HN 0.383 nan 8.190 nan 0.000 0.478 273 I N 4.136 124.741 120.570 0.058 0.000 2.466 273 I HA 0.838 5.008 4.170 0.000 0.000 0.289 273 I C 0.106 176.116 176.117 -0.178 0.000 1.026 273 I CA -0.118 60.945 61.300 -0.395 0.000 1.078 273 I CB 1.300 38.807 38.000 -0.822 0.000 1.249 273 I HN 0.792 nan 8.210 nan 0.000 0.429 274 A N 3.998 126.748 122.820 -0.117 0.000 2.511 274 A HA 0.602 4.922 4.320 0.000 0.000 0.293 274 A C 0.305 178.041 177.584 0.253 0.000 1.098 274 A CA 0.254 52.355 52.037 0.105 0.000 0.643 274 A CB 1.001 19.781 19.000 -0.368 0.000 1.302 274 A HN 0.668 nan 8.150 nan 0.000 0.446 275 T N -3.348 111.355 114.554 0.248 0.000 3.037 275 T HA 0.444 4.795 4.350 0.000 0.000 0.252 275 T C 1.654 176.394 174.700 0.068 0.000 1.073 275 T CA 1.496 63.723 62.100 0.212 0.000 1.091 275 T CB 0.249 69.279 68.868 0.270 0.000 0.935 275 T HN 2.739 nan 8.240 nan 0.000 0.488 276 G N 1.196 109.973 108.800 -0.037 0.000 2.205 276 G HA2 -0.197 3.763 3.960 0.000 0.000 0.261 276 G HA3 -0.197 3.763 3.960 0.000 0.000 0.261 276 G C -0.167 174.696 174.900 -0.061 0.000 0.980 276 G CA 0.198 45.253 45.100 -0.075 0.000 0.632 276 G HN 0.619 nan 8.290 nan 0.000 0.533 277 E N -0.023 120.158 120.200 -0.032 0.000 2.179 277 E HA 0.639 4.989 4.350 0.000 0.000 0.275 277 E C -0.233 176.257 176.600 -0.182 0.000 0.945 277 E CA -0.606 55.752 56.400 -0.071 0.000 0.792 277 E CB 2.444 32.175 29.700 0.052 0.000 1.125 277 E HN 0.218 nan 8.360 nan 0.000 0.397 278 V N 3.591 123.289 119.914 -0.359 0.000 2.628 278 V HA 0.422 4.542 4.120 0.000 0.000 0.306 278 V C -0.202 175.448 176.094 -0.740 0.000 1.045 278 V CA -0.708 61.315 62.300 -0.461 0.000 0.905 278 V CB 1.723 33.294 31.823 -0.421 0.000 0.997 278 V HN 0.597 nan 8.190 nan 0.000 0.436 279 H N 1.037 119.931 119.070 -0.292 0.000 2.946 279 H HA 0.581 5.137 4.556 0.000 0.000 0.365 279 H C -0.372 174.965 175.328 0.015 0.000 1.197 279 H CA -0.514 55.429 56.048 -0.175 0.000 1.131 279 H CB 2.446 31.904 29.762 -0.506 0.000 1.849 279 H HN 0.729 nan 8.280 nan 0.000 0.555 280 S N -0.412 115.456 115.700 0.279 0.000 2.730 280 S HA 0.261 4.731 4.470 0.000 0.000 0.284 280 S C 1.197 176.108 174.600 0.518 0.000 1.153 280 S CA -0.691 57.671 58.200 0.269 0.000 0.995 280 S CB 1.238 64.530 63.200 0.153 0.000 1.058 280 S HN 0.300 nan 8.310 nan 0.000 0.552 281 V N 1.245 121.415 119.914 0.428 0.000 2.407 281 V HA -0.126 3.994 4.120 0.000 0.000 0.248 281 V C 2.886 179.211 176.094 0.386 0.000 1.055 281 V CA 2.174 64.748 62.300 0.457 0.000 1.049 281 V CB -1.071 30.912 31.823 0.266 0.000 0.662 281 V HN 0.926 nan 8.190 nan 0.000 0.455 282 R N 0.078 120.718 120.500 0.233 0.000 2.091 282 R HA -0.218 4.122 4.340 0.000 0.000 0.238 282 R C 2.293 178.841 176.300 0.413 0.000 1.136 282 R CA 2.092 58.302 56.100 0.184 0.000 0.959 282 R CB -0.188 30.047 30.300 -0.110 0.000 0.856 282 R HN 0.614 nan 8.270 nan 0.000 0.437 283 E N -0.747 119.690 120.200 0.395 0.000 2.106 283 E HA -0.201 4.149 4.350 0.000 0.000 0.192 283 E C 1.702 178.575 176.600 0.455 0.000 0.984 283 E CA 1.140 57.795 56.400 0.425 0.000 0.806 283 E CB -0.137 29.825 29.700 0.437 0.000 0.750 283 E HN 0.326 nan 8.360 nan 0.000 0.458 284 F N 0.745 120.935 119.950 0.400 0.000 2.134 284 F HA -0.231 4.296 4.527 0.000 0.000 0.299 284 F C 2.139 178.054 175.800 0.192 0.000 1.097 284 F CA 0.961 59.107 58.000 0.244 0.000 1.264 284 F CB 0.007 39.034 39.000 0.044 0.000 1.001 284 F HN -0.176 nan 8.300 nan 0.000 0.479 285 V N 0.361 120.618 119.914 0.572 0.000 2.261 285 V HA -0.320 3.800 4.120 0.000 0.000 0.246 285 V C 2.149 178.561 176.094 0.530 0.000 1.047 285 V CA 2.391 65.054 62.300 0.605 0.000 1.015 285 V CB -0.672 31.594 31.823 0.739 0.000 0.642 285 V HN 0.334 nan 8.190 nan 0.000 0.446 286 E N -0.041 120.433 120.200 0.458 0.000 2.058 286 E HA -0.264 4.086 4.350 0.000 0.000 0.194 286 E C 2.291 178.984 176.600 0.156 0.000 0.997 286 E CA 1.534 58.115 56.400 0.302 0.000 0.801 286 E CB -0.207 29.671 29.700 0.297 0.000 0.746 286 E HN 0.569 nan 8.360 nan 0.000 0.450 287 K N 0.416 120.852 120.400 0.060 0.000 2.097 287 K HA -0.065 4.255 4.320 0.000 0.000 0.206 287 K C 2.402 178.871 176.600 -0.218 0.000 1.049 287 K CA 1.245 57.444 56.287 -0.147 0.000 0.933 287 K CB -0.054 32.307 32.500 -0.231 0.000 0.717 287 K HN -0.060 nan 8.250 nan 0.000 0.442 288 S N 0.797 116.422 115.700 -0.125 0.000 2.368 288 S HA -0.099 4.372 4.470 0.000 0.000 0.225 288 S C 1.721 176.250 174.600 -0.118 0.000 1.030 288 S CA 1.254 59.391 58.200 -0.105 0.000 0.999 288 S CB -0.297 62.839 63.200 -0.107 0.000 0.844 288 S HN 0.199 nan 8.310 nan 0.000 0.459 289 F N 0.830 120.764 119.950 -0.026 0.000 2.234 289 F HA 0.001 4.528 4.527 0.000 0.000 0.299 289 F C 1.994 177.732 175.800 -0.103 0.000 1.087 289 F CA 0.334 58.307 58.000 -0.045 0.000 1.340 289 F CB -0.246 38.737 39.000 -0.029 0.000 1.031 289 F HN 0.140 nan 8.300 nan 0.000 0.500 290 L N -0.284 120.940 121.223 0.003 0.000 2.042 290 L HA -0.248 4.092 4.340 0.000 0.000 0.210 290 L C 2.407 179.169 176.870 -0.179 0.000 1.076 290 L CA 1.873 56.639 54.840 -0.123 0.000 0.749 290 L CB -1.136 40.781 42.059 -0.236 0.000 0.893 290 L HN 0.184 nan 8.230 nan 0.000 0.432 291 H N -1.933 117.103 119.070 -0.056 0.000 2.518 291 H HA -0.022 4.534 4.556 0.000 0.000 0.289 291 H C 1.804 177.046 175.328 -0.144 0.000 1.051 291 H CA 0.925 56.932 56.048 -0.067 0.000 1.280 291 H CB 0.205 29.928 29.762 -0.066 0.000 1.380 291 H HN 0.251 nan 8.280 nan 0.000 0.566 292 I N -0.472 120.051 120.570 -0.078 0.000 3.883 292 I HA 0.102 4.272 4.170 0.000 0.000 0.326 292 I C 1.434 177.526 176.117 -0.040 0.000 1.283 292 I CA 0.600 61.776 61.300 -0.207 0.000 1.161 292 I CB 0.240 38.145 38.000 -0.159 0.000 1.012 292 I HN 0.345 nan 8.210 nan 0.000 0.421 293 G N 0.809 109.608 108.800 -0.001 0.000 2.143 293 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 293 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 293 G C 0.382 175.318 174.900 0.059 0.000 0.981 293 G CA 0.027 45.148 45.100 0.035 0.000 0.665 293 G HN 0.397 nan 8.290 nan 0.000 0.528 294 K N 0.038 120.491 120.400 0.088 0.000 2.259 294 K HA 0.646 4.966 4.320 0.000 0.000 0.249 294 K C -0.721 175.896 176.600 0.027 0.000 0.942 294 K CA -0.654 55.678 56.287 0.075 0.000 0.816 294 K CB 1.901 34.470 32.500 0.115 0.000 1.155 294 K HN 0.037 nan 8.250 nan 0.000 0.428 295 T N 2.760 117.292 114.554 -0.037 0.000 2.772 295 T HA 0.337 4.687 4.350 0.000 0.000 0.288 295 T C 0.058 174.649 174.700 -0.182 0.000 0.994 295 T CA -0.693 61.362 62.100 -0.076 0.000 0.951 295 T CB 0.288 69.125 68.868 -0.052 0.000 0.933 295 T HN 0.265 nan 8.240 nan 0.000 0.447 296 I N 3.839 124.243 120.570 -0.277 0.000 2.474 296 I HA 0.315 4.485 4.170 0.000 0.000 0.287 296 I C 0.185 175.996 176.117 -0.510 0.000 1.048 296 I CA -0.432 60.554 61.300 -0.524 0.000 1.383 296 I CB 1.080 38.616 38.000 -0.774 0.000 1.412 296 I HN 0.284 nan 8.210 nan 0.000 0.531 297 V N 6.315 125.915 119.914 -0.523 0.000 2.540 297 V HA 0.360 4.480 4.120 0.000 0.000 0.302 297 V C -0.820 175.025 176.094 -0.414 0.000 1.035 297 V CA -0.660 61.432 62.300 -0.346 0.000 0.873 297 V CB 1.895 33.620 31.823 -0.165 0.000 0.992 297 V HN 0.641 nan 8.190 nan 0.000 0.428 298 W N 2.784 124.076 121.300 -0.013 0.000 2.438 298 W HA 0.701 5.361 4.660 0.000 0.000 0.324 298 W C 0.231 176.747 176.519 -0.005 0.000 1.119 298 W CA -0.356 56.984 57.345 -0.008 0.000 1.221 298 W CB 1.013 30.481 29.460 0.013 0.000 1.253 298 W HN 0.436 nan 8.180 nan 0.000 0.555 299 E N 1.296 121.643 120.200 0.246 0.000 2.314 299 E HA 0.586 4.936 4.350 0.000 0.000 0.272 299 E C 0.032 176.711 176.600 0.130 0.000 0.884 299 E CA -0.650 55.833 56.400 0.138 0.000 0.753 299 E CB 2.208 31.948 29.700 0.066 0.000 1.213 299 E HN 0.675 nan 8.360 nan 0.000 0.432 300 G N 2.091 110.946 108.800 0.092 0.000 2.757 300 G HA2 -0.130 3.830 3.960 0.000 0.000 0.638 300 G HA3 -0.130 3.830 3.960 0.000 0.000 0.638 300 G C -1.167 173.774 174.900 0.068 0.000 1.344 300 G CA -0.834 44.309 45.100 0.072 0.000 0.855 300 G HN 0.261 nan 8.290 nan 0.000 0.537 301 K N 0.770 121.200 120.400 0.050 0.000 2.482 301 K HA 0.553 4.873 4.320 0.000 0.000 0.257 301 K C 1.008 177.632 176.600 0.040 0.000 0.969 301 K CA -0.348 55.963 56.287 0.039 0.000 0.842 301 K CB 1.575 34.092 32.500 0.029 0.000 1.359 301 K HN 0.854 nan 8.250 nan 0.000 0.441 302 N N 1.434 120.161 118.700 0.046 0.000 1.149 302 N HA -0.288 4.452 4.740 0.000 0.000 0.118 302 N C 0.979 176.527 175.510 0.063 0.000 0.756 302 N CA 1.833 54.918 53.050 0.058 0.000 0.861 302 N CB -0.693 37.805 38.487 0.018 0.000 1.099 302 N HN 0.839 nan 8.380 nan 0.000 0.597 303 E N 1.702 121.908 120.200 0.009 0.000 2.409 303 E HA -0.079 4.271 4.350 0.000 0.000 0.198 303 E C 0.428 177.049 176.600 0.035 0.000 1.024 303 E CA 1.364 57.769 56.400 0.008 0.000 0.861 303 E CB -0.711 28.951 29.700 -0.063 0.000 0.788 303 E HN 0.580 nan 8.360 nan 0.000 0.521 304 N N 0.768 119.489 118.700 0.035 0.000 2.270 304 N HA 0.021 4.761 4.740 0.000 0.000 0.198 304 N C -0.044 175.504 175.510 0.063 0.000 1.117 304 N CA -0.218 52.856 53.050 0.040 0.000 0.845 304 N CB 0.507 39.010 38.487 0.026 0.000 0.980 304 N HN 0.236 nan 8.380 nan 0.000 0.486 305 E N 1.689 121.940 120.200 0.084 0.000 2.366 305 E HA 0.224 4.574 4.350 0.000 0.000 0.266 305 E C -0.642 176.057 176.600 0.165 0.000 1.051 305 E CA -0.529 55.945 56.400 0.122 0.000 0.884 305 E CB 0.786 30.549 29.700 0.105 0.000 1.006 305 E HN -0.051 nan 8.360 nan 0.000 0.417 306 V N 0.324 120.362 119.914 0.207 0.000 3.007 306 V HA 0.815 4.935 4.120 0.000 0.000 0.311 306 V C -0.098 176.115 176.094 0.198 0.000 1.120 306 V CA -0.621 61.782 62.300 0.171 0.000 0.980 306 V CB 1.760 33.612 31.823 0.049 0.000 1.033 306 V HN 0.694 nan 8.190 nan 0.000 0.429 307 G N 1.765 110.549 108.800 -0.027 0.000 2.384 307 G HA2 0.660 4.620 3.960 0.000 0.000 0.316 307 G HA3 0.660 4.620 3.960 0.000 0.000 0.316 307 G C -0.684 173.948 174.900 -0.447 0.000 1.160 307 G CA -0.773 43.989 45.100 -0.564 0.000 0.936 307 G HN 0.996 nan 8.290 nan 0.000 0.455 308 R N 1.812 122.051 120.500 -0.435 0.000 2.637 308 R HA 0.463 4.803 4.340 0.000 0.000 0.291 308 R C -0.184 175.930 176.300 -0.310 0.000 0.963 308 R CA -0.682 55.222 56.100 -0.326 0.000 0.901 308 R CB 1.577 31.748 30.300 -0.214 0.000 1.160 308 R HN 0.559 nan 8.270 nan 0.000 0.457 309 C N 4.392 123.558 119.300 -0.224 0.000 2.634 309 C HA 0.068 4.528 4.460 0.000 0.000 0.418 309 C C 1.771 176.692 174.990 -0.116 0.000 1.373 309 C CA 0.090 59.040 59.018 -0.114 0.000 1.756 309 C CB -0.209 27.548 27.740 0.029 0.000 2.589 309 C HN 1.045 nan 8.230 nan 0.000 0.602 310 K N 2.897 123.234 120.400 -0.105 0.000 2.362 310 K HA -0.076 4.244 4.320 0.000 0.000 0.200 310 K C 1.636 178.208 176.600 -0.047 0.000 1.046 310 K CA 1.586 57.826 56.287 -0.079 0.000 0.952 310 K CB 0.148 32.608 32.500 -0.067 0.000 0.753 310 K HN 0.855 nan 8.250 nan 0.000 0.466 311 E N -0.481 119.700 120.200 -0.032 0.000 2.052 311 E HA -0.072 4.278 4.350 0.000 0.000 0.192 311 E C 1.981 178.571 176.600 -0.017 0.000 0.958 311 E CA 1.386 57.777 56.400 -0.015 0.000 0.835 311 E CB -0.228 29.473 29.700 0.003 0.000 0.811 311 E HN 0.368 nan 8.360 nan 0.000 0.462 312 T N -1.601 112.947 114.554 -0.010 0.000 2.962 312 T HA 0.022 4.372 4.350 0.000 0.000 0.270 312 T C 1.681 176.353 174.700 -0.047 0.000 1.088 312 T CA 1.045 63.135 62.100 -0.016 0.000 1.127 312 T CB -0.175 68.697 68.868 0.007 0.000 0.883 312 T HN 0.447 nan 8.240 nan 0.000 0.493 313 G N 0.957 109.714 108.800 -0.072 0.000 2.184 313 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 313 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 313 G C 0.069 174.883 174.900 -0.143 0.000 0.975 313 G CA 0.352 45.395 45.100 -0.095 0.000 0.642 313 G HN 0.887 nan 8.290 nan 0.000 0.536 314 K N 0.772 121.057 120.400 -0.191 0.000 2.350 314 K HA 0.496 4.816 4.320 0.000 0.000 0.279 314 K C 0.563 176.870 176.600 -0.490 0.000 1.027 314 K CA -0.285 55.818 56.287 -0.307 0.000 0.969 314 K CB 0.919 33.220 32.500 -0.331 0.000 0.954 314 K HN 0.148 nan 8.250 nan 0.000 0.474 315 V N 6.727 126.426 119.914 -0.358 0.000 2.427 315 V HA 0.062 4.182 4.120 0.000 0.000 0.268 315 V C 0.684 176.568 176.094 -0.349 0.000 1.046 315 V CA -0.070 62.051 62.300 -0.298 0.000 0.970 315 V CB 0.675 32.413 31.823 -0.143 0.000 1.001 315 V HN 0.849 nan 8.190 nan 0.000 0.476 316 H N 3.208 122.198 119.070 -0.134 0.000 2.750 316 H HA 0.345 4.901 4.556 0.000 0.000 0.263 316 H C -0.055 175.215 175.328 -0.096 0.000 0.964 316 H CA 0.421 56.442 56.048 -0.044 0.000 1.205 316 H CB 1.388 31.102 29.762 -0.081 0.000 1.454 316 H HN 0.393 nan 8.280 nan 0.000 0.503 317 V N 1.832 121.669 119.914 -0.128 0.000 2.709 317 V HA 0.392 4.512 4.120 0.000 0.000 0.308 317 V C 0.153 176.198 176.094 -0.082 0.000 1.062 317 V CA -0.713 61.425 62.300 -0.271 0.000 0.901 317 V CB 2.209 33.910 31.823 -0.202 0.000 1.003 317 V HN 0.389 nan 8.190 nan 0.000 0.425 318 T N 0.899 115.414 114.554 -0.065 0.000 2.864 318 T HA 0.843 5.193 4.350 0.000 0.000 0.289 318 T C -0.974 173.781 174.700 0.090 0.000 1.082 318 T CA -0.814 61.314 62.100 0.047 0.000 1.009 318 T CB 1.983 70.882 68.868 0.052 0.000 1.234 318 T HN 0.346 nan 8.240 nan 0.000 0.526 319 V N 1.338 121.329 119.914 0.130 0.000 2.555 319 V HA 0.655 4.775 4.120 0.000 0.000 0.302 319 V C -0.996 175.213 176.094 0.192 0.000 1.038 319 V CA -0.586 61.827 62.300 0.187 0.000 0.887 319 V CB 1.701 33.637 31.823 0.188 0.000 0.991 319 V HN 1.053 nan 8.190 nan 0.000 0.434 320 D N 3.088 123.658 120.400 0.283 0.000 2.620 320 D HA 0.351 4.991 4.640 0.000 0.000 0.252 320 D C 0.744 177.141 176.300 0.163 0.000 1.207 320 D CA -0.458 53.651 54.000 0.182 0.000 0.884 320 D CB 2.059 42.967 40.800 0.179 0.000 1.262 320 D HN 0.365 nan 8.370 nan 0.000 0.552 321 L N 3.487 124.689 121.223 -0.034 0.000 2.263 321 L HA -0.200 4.140 4.340 0.000 0.000 0.216 321 L C 2.400 179.240 176.870 -0.051 0.000 1.111 321 L CA 1.101 55.828 54.840 -0.188 0.000 0.773 321 L CB -0.313 41.541 42.059 -0.340 0.000 0.906 321 L HN 0.458 nan 8.230 nan 0.000 0.439 322 K N -0.335 119.981 120.400 -0.139 0.000 2.360 322 K HA -0.205 4.115 4.320 0.000 0.000 0.201 322 K C 1.360 177.806 176.600 -0.258 0.000 1.046 322 K CA 1.568 57.705 56.287 -0.251 0.000 0.945 322 K CB -0.306 31.953 32.500 -0.402 0.000 0.750 322 K HN 0.343 nan 8.250 nan 0.000 0.464 323 Y N -0.505 119.894 120.300 0.165 0.000 2.462 323 Y HA 0.152 4.702 4.550 0.000 0.000 0.261 323 Y C 0.166 176.172 175.900 0.177 0.000 1.146 323 Y CA -1.052 57.144 58.100 0.160 0.000 1.283 323 Y CB 0.257 38.809 38.460 0.153 0.000 1.090 323 Y HN -0.096 nan 8.280 nan 0.000 0.526 324 Y N 0.997 121.359 120.300 0.104 0.000 2.357 324 Y HA 0.278 4.828 4.550 0.000 0.000 0.340 324 Y C 0.420 176.301 175.900 -0.032 0.000 1.260 324 Y CA -0.689 57.437 58.100 0.044 0.000 1.425 324 Y CB 0.483 38.947 38.460 0.006 0.000 1.326 324 Y HN -0.099 nan 8.280 nan 0.000 0.580 325 R N 2.284 122.818 120.500 0.055 0.000 2.604 325 R HA 0.340 4.680 4.340 0.000 0.000 0.287 325 R C -1.697 174.482 176.300 -0.202 0.000 0.970 325 R CA -1.702 54.302 56.100 -0.160 0.000 0.946 325 R CB 0.390 30.661 30.300 -0.048 0.000 1.127 325 R HN 0.348 nan 8.270 nan 0.000 0.473 326 P HA -0.105 nan 4.420 nan 0.000 0.216 326 P C -0.349 176.909 177.300 -0.069 0.000 1.150 326 P CA 1.281 64.222 63.100 -0.264 0.000 0.837 326 P CB 0.340 31.808 31.700 -0.388 0.000 0.786 327 T N -2.685 111.865 114.554 -0.006 0.000 3.068 327 T HA 0.449 4.799 4.350 0.000 0.000 0.364 327 T C -0.493 174.310 174.700 0.171 0.000 1.161 327 T CA -0.866 61.320 62.100 0.144 0.000 1.155 327 T CB 1.173 70.196 68.868 0.258 0.000 1.060 327 T HN -0.177 nan 8.240 nan 0.000 0.513 328 E N 1.916 122.178 120.200 0.104 0.000 2.392 328 E HA 0.382 4.732 4.350 0.000 0.000 0.259 328 E C -0.746 175.912 176.600 0.097 0.000 1.108 328 E CA -0.538 55.916 56.400 0.090 0.000 0.916 328 E CB 0.792 30.516 29.700 0.040 0.000 0.989 328 E HN 0.447 nan 8.360 nan 0.000 0.432 329 V N 4.677 124.641 119.914 0.084 0.000 2.293 329 V HA 0.117 4.237 4.120 0.000 0.000 0.275 329 V C 0.041 176.167 176.094 0.054 0.000 1.021 329 V CA -0.426 61.921 62.300 0.079 0.000 0.815 329 V CB 1.225 33.095 31.823 0.079 0.000 1.025 329 V HN 0.718 nan 8.190 nan 0.000 0.448 330 D N 3.219 123.662 120.400 0.073 0.000 2.234 330 D HA 0.033 4.673 4.640 0.000 0.000 0.205 330 D C 0.064 176.450 176.300 0.144 0.000 0.962 330 D CA 1.470 55.520 54.000 0.083 0.000 0.855 330 D CB 0.478 41.328 40.800 0.083 0.000 0.951 330 D HN 0.451 nan 8.370 nan 0.000 0.500 331 F N 0.256 120.187 119.950 -0.032 0.000 2.622 331 F HA 0.375 4.902 4.527 0.000 0.000 0.318 331 F C -2.041 173.757 175.800 -0.004 0.000 1.135 331 F CA -0.815 57.161 58.000 -0.040 0.000 1.015 331 F CB 1.146 40.123 39.000 -0.038 0.000 1.275 331 F HN -0.354 nan 8.300 nan 0.000 0.457 332 L N 5.533 126.450 121.223 -0.511 0.000 2.422 332 L HA 0.615 4.955 4.340 0.000 0.000 0.264 332 L C -1.341 175.287 176.870 -0.403 0.000 0.984 332 L CA -0.680 54.063 54.840 -0.161 0.000 0.819 332 L CB 2.385 44.467 42.059 0.038 0.000 1.330 332 L HN 0.699 nan 8.230 nan 0.000 0.410 333 Q N 1.540 121.296 119.800 -0.074 0.000 2.371 333 Q HA 0.459 4.799 4.340 0.000 0.000 0.244 333 Q C -1.104 174.702 176.000 -0.323 0.000 0.882 333 Q CA -0.436 55.229 55.803 -0.229 0.000 0.866 333 Q CB 2.113 30.772 28.738 -0.131 0.000 1.399 333 Q HN 0.816 nan 8.270 nan 0.000 0.432 334 G N 1.792 110.069 108.800 -0.872 0.000 2.400 334 G HA2 0.333 4.293 3.960 0.000 0.000 0.301 334 G HA3 0.333 4.293 3.960 0.000 0.000 0.301 334 G C -0.961 173.657 174.900 -0.470 0.000 1.154 334 G CA -0.215 44.176 45.100 -1.182 0.000 0.852 334 G HN 0.585 nan 8.290 nan 0.000 0.511 335 D N 0.638 120.876 120.400 -0.270 0.000 2.454 335 D HA 0.166 4.806 4.640 0.000 0.000 0.225 335 D C 1.041 177.321 176.300 -0.032 0.000 1.081 335 D CA -0.862 53.073 54.000 -0.108 0.000 0.864 335 D CB 0.419 41.182 40.800 -0.062 0.000 1.040 335 D HN 0.350 nan 8.370 nan 0.000 0.517 336 C N 2.245 121.553 119.300 0.012 0.000 2.353 336 C HA 0.327 4.787 4.460 0.000 0.000 0.338 336 C C 1.773 176.848 174.990 0.141 0.000 1.343 336 C CA -0.547 58.534 59.018 0.105 0.000 1.760 336 C CB -1.629 26.213 27.740 0.170 0.000 2.111 336 C HN 0.526 nan 8.230 nan 0.000 0.576 337 T N 1.403 116.015 114.554 0.096 0.000 2.665 337 T HA -0.246 4.104 4.350 0.000 0.000 0.268 337 T C 1.962 176.743 174.700 0.136 0.000 1.035 337 T CA 2.192 64.348 62.100 0.094 0.000 1.151 337 T CB -0.188 68.716 68.868 0.059 0.000 0.862 337 T HN 0.786 nan 8.240 nan 0.000 0.438 338 K N 0.869 121.367 120.400 0.164 0.000 2.032 338 K HA -0.085 4.235 4.320 0.000 0.000 0.209 338 K C 2.512 179.341 176.600 0.383 0.000 1.048 338 K CA 1.370 57.798 56.287 0.235 0.000 0.927 338 K CB -0.325 32.286 32.500 0.185 0.000 0.712 338 K HN 0.304 nan 8.250 nan 0.000 0.441 339 A N 1.272 124.335 122.820 0.406 0.000 1.930 339 A HA -0.154 4.167 4.320 0.000 0.000 0.217 339 A C 1.918 179.600 177.584 0.162 0.000 1.175 339 A CA 1.545 53.701 52.037 0.199 0.000 0.627 339 A CB -0.301 18.749 19.000 0.084 0.000 0.815 339 A HN 0.306 nan 8.150 nan 0.000 0.443 340 K N -0.707 119.810 120.400 0.195 0.000 2.057 340 K HA -0.138 4.182 4.320 0.000 0.000 0.207 340 K C 2.299 178.959 176.600 0.100 0.000 1.049 340 K CA 1.463 57.832 56.287 0.137 0.000 0.931 340 K CB -0.110 32.448 32.500 0.096 0.000 0.714 340 K HN 0.411 nan 8.250 nan 0.000 0.440 341 Q N 0.612 120.481 119.800 0.114 0.000 2.123 341 Q HA -0.070 4.270 4.340 0.000 0.000 0.199 341 Q C 1.703 177.767 176.000 0.106 0.000 0.966 341 Q CA 1.361 57.221 55.803 0.096 0.000 0.845 341 Q CB 0.125 28.919 28.738 0.093 0.000 0.907 341 Q HN 0.313 nan 8.270 nan 0.000 0.439 342 K N -0.076 120.414 120.400 0.150 0.000 2.242 342 K HA 0.155 4.475 4.320 0.000 0.000 0.200 342 K C 1.826 178.461 176.600 0.058 0.000 1.050 342 K CA 0.379 56.753 56.287 0.145 0.000 0.981 342 K CB 0.465 33.144 32.500 0.299 0.000 0.795 342 K HN 0.097 nan 8.250 nan 0.000 0.477 343 L N 0.512 121.726 121.223 -0.015 0.000 2.693 343 L HA 0.142 4.482 4.340 0.000 0.000 0.235 343 L C 0.552 177.450 176.870 0.046 0.000 1.127 343 L CA -0.174 54.633 54.840 -0.055 0.000 0.914 343 L CB -0.218 41.710 42.059 -0.217 0.000 1.193 343 L HN 0.325 nan 8.230 nan 0.000 0.502 344 N N 0.050 118.788 118.700 0.064 0.000 2.725 344 N HA -0.253 4.487 4.740 0.000 0.000 0.249 344 N C -0.244 175.306 175.510 0.066 0.000 1.103 344 N CA 0.107 53.191 53.050 0.057 0.000 0.707 344 N CB -0.532 37.985 38.487 0.050 0.000 1.043 344 N HN 0.450 nan 8.380 nan 0.000 0.553 345 W N 2.128 123.391 121.300 -0.061 0.000 2.375 345 W HA 0.490 5.150 4.660 0.000 0.000 0.336 345 W C -0.129 176.353 176.519 -0.063 0.000 1.160 345 W CA 0.107 57.409 57.345 -0.072 0.000 1.266 345 W CB 0.597 29.975 29.460 -0.137 0.000 1.195 345 W HN 0.175 nan 8.180 nan 0.000 0.599 346 K N 5.102 124.638 120.400 -1.439 0.000 2.568 346 K HA 0.462 4.782 4.320 0.000 0.000 0.273 346 K C -2.994 172.586 176.600 -1.699 0.000 0.951 346 K CA -1.852 53.612 56.287 -1.371 0.000 0.854 346 K CB 1.819 33.991 32.500 -0.546 0.000 1.424 346 K HN 0.138 nan 8.250 nan 0.000 0.427 347 P HA 0.095 nan 4.420 nan 0.000 0.269 347 P C -0.489 176.632 177.300 -0.299 0.000 1.209 347 P CA -0.385 62.401 63.100 -0.524 0.000 0.776 347 P CB 0.860 32.534 31.700 -0.043 0.000 0.876 348 R N 0.968 121.377 120.500 -0.151 0.000 2.225 348 R HA 0.202 4.543 4.340 0.000 0.000 0.194 348 R C 0.155 176.425 176.300 -0.051 0.000 0.949 348 R CA 0.319 56.348 56.100 -0.119 0.000 1.088 348 R CB -0.183 30.040 30.300 -0.127 0.000 1.106 348 R HN 0.288 nan 8.270 nan 0.000 0.566 349 V N 2.272 122.186 119.914 -0.000 0.000 2.407 349 V HA 0.489 4.610 4.120 0.000 0.000 0.278 349 V C 0.364 176.521 176.094 0.105 0.000 1.037 349 V CA -0.820 61.493 62.300 0.021 0.000 0.900 349 V CB 1.251 33.079 31.823 0.008 0.000 0.983 349 V HN 0.220 nan 8.190 nan 0.000 0.459 350 A N 3.683 126.556 122.820 0.087 0.000 2.252 350 A HA 0.613 4.933 4.320 0.000 0.000 0.305 350 A C 0.752 178.440 177.584 0.174 0.000 1.097 350 A CA -0.441 51.689 52.037 0.156 0.000 0.849 350 A CB 0.317 19.394 19.000 0.129 0.000 1.142 350 A HN 0.808 nan 8.150 nan 0.000 0.499 351 F N 0.193 120.183 119.950 0.066 0.000 2.063 351 F HA -0.302 4.225 4.527 0.000 0.000 0.298 351 F C 1.774 177.494 175.800 -0.132 0.000 1.109 351 F CA 2.692 60.676 58.000 -0.026 0.000 1.212 351 F CB 0.118 39.036 39.000 -0.136 0.000 0.973 351 F HN 0.677 nan 8.300 nan 0.000 0.480 352 D N -0.003 120.330 120.400 -0.113 0.000 2.117 352 D HA -0.206 4.434 4.640 0.000 0.000 0.197 352 D C 2.084 178.235 176.300 -0.247 0.000 0.987 352 D CA 1.556 55.419 54.000 -0.228 0.000 0.829 352 D CB -0.509 40.262 40.800 -0.049 0.000 0.961 352 D HN 0.361 nan 8.370 nan 0.000 0.460 353 E N 0.715 120.823 120.200 -0.154 0.000 2.110 353 E HA -0.134 4.216 4.350 0.000 0.000 0.193 353 E C 2.005 178.476 176.600 -0.214 0.000 0.988 353 E CA 0.384 56.682 56.400 -0.170 0.000 0.804 353 E CB -0.429 29.215 29.700 -0.093 0.000 0.745 353 E HN 0.191 nan 8.360 nan 0.000 0.458 354 L N -0.287 120.826 121.223 -0.183 0.000 2.012 354 L HA -0.134 4.207 4.340 0.000 0.000 0.210 354 L C 2.243 178.917 176.870 -0.327 0.000 1.073 354 L CA 1.619 56.367 54.840 -0.154 0.000 0.748 354 L CB -0.709 41.301 42.059 -0.082 0.000 0.891 354 L HN 0.103 nan 8.230 nan 0.000 0.431 355 V N 0.355 119.913 119.914 -0.595 0.000 2.295 355 V HA -0.294 3.827 4.120 0.000 0.000 0.246 355 V C 2.829 178.594 176.094 -0.549 0.000 1.049 355 V CA 2.194 64.059 62.300 -0.725 0.000 1.024 355 V CB -0.876 30.312 31.823 -1.058 0.000 0.648 355 V HN 0.570 nan 8.190 nan 0.000 0.447 356 R N 0.068 120.172 120.500 -0.660 0.000 2.081 356 R HA -0.229 4.111 4.340 0.000 0.000 0.235 356 R C 2.370 178.193 176.300 -0.794 0.000 1.131 356 R CA 2.155 57.597 56.100 -1.097 0.000 0.960 356 R CB -0.296 29.374 30.300 -1.051 0.000 0.856 356 R HN 0.690 nan 8.270 nan 0.000 0.436 357 E N 0.169 120.089 120.200 -0.466 0.000 2.077 357 E HA -0.206 4.144 4.350 0.000 0.000 0.193 357 E C 2.066 178.560 176.600 -0.177 0.000 0.989 357 E CA 1.474 57.716 56.400 -0.264 0.000 0.800 357 E CB -0.022 29.612 29.700 -0.110 0.000 0.746 357 E HN 0.396 nan 8.360 nan 0.000 0.452 358 M N -0.023 119.468 119.600 -0.181 0.000 2.132 358 M HA -0.138 4.342 4.480 0.000 0.000 0.263 358 M C 2.349 178.591 176.300 -0.098 0.000 1.065 358 M CA 0.925 56.161 55.300 -0.106 0.000 1.122 358 M CB -0.001 32.560 32.600 -0.066 0.000 1.365 358 M HN 0.047 nan 8.290 nan 0.000 0.411 359 V N -0.183 119.644 119.914 -0.145 0.000 2.295 359 V HA -0.303 3.817 4.120 0.000 0.000 0.246 359 V C 2.095 178.191 176.094 0.003 0.000 1.049 359 V CA 1.954 64.201 62.300 -0.089 0.000 1.024 359 V CB -1.194 30.575 31.823 -0.090 0.000 0.648 359 V HN 0.501 nan 8.190 nan 0.000 0.447 360 H N -0.081 118.867 119.070 -0.204 0.000 2.387 360 H HA -0.123 4.433 4.556 0.000 0.000 0.299 360 H C 2.356 177.622 175.328 -0.104 0.000 1.090 360 H CA 1.089 57.041 56.048 -0.160 0.000 1.332 360 H CB -0.008 29.652 29.762 -0.169 0.000 1.386 360 H HN 0.488 nan 8.280 nan 0.000 0.516 361 A N 1.071 123.912 122.820 0.035 0.000 1.902 361 A HA -0.174 4.146 4.320 0.000 0.000 0.217 361 A C 1.863 179.441 177.584 -0.010 0.000 1.181 361 A CA 1.841 53.881 52.037 0.005 0.000 0.623 361 A CB -0.162 18.836 19.000 -0.003 0.000 0.818 361 A HN 0.308 nan 8.150 nan 0.000 0.443 362 D N -0.582 119.803 120.400 -0.025 0.000 2.234 362 D HA -0.026 4.614 4.640 0.000 0.000 0.205 362 D C 2.021 178.305 176.300 -0.025 0.000 0.962 362 D CA 0.840 54.819 54.000 -0.035 0.000 0.855 362 D CB -0.083 40.682 40.800 -0.059 0.000 0.951 362 D HN 0.204 nan 8.370 nan 0.000 0.500 363 V N 1.695 121.595 119.914 -0.024 0.000 2.343 363 V HA -0.191 3.929 4.120 0.000 0.000 0.247 363 V C 2.340 178.439 176.094 0.008 0.000 1.051 363 V CA 1.471 63.773 62.300 0.003 0.000 1.036 363 V CB -0.209 31.598 31.823 -0.027 0.000 0.654 363 V HN 0.117 nan 8.190 nan 0.000 0.451 364 E N -0.175 120.021 120.200 -0.007 0.000 2.072 364 E HA -0.185 4.165 4.350 0.000 0.000 0.191 364 E C 2.154 178.749 176.600 -0.007 0.000 0.985 364 E CA 1.012 57.408 56.400 -0.007 0.000 0.801 364 E CB -0.447 29.247 29.700 -0.011 0.000 0.750 364 E HN 0.524 nan 8.360 nan 0.000 0.452 365 L N 0.221 121.438 121.223 -0.010 0.000 1.994 365 L HA -0.163 4.177 4.340 0.000 0.000 0.208 365 L C 2.258 179.123 176.870 -0.010 0.000 1.071 365 L CA 1.105 55.938 54.840 -0.011 0.000 0.745 365 L CB -0.099 41.952 42.059 -0.014 0.000 0.892 365 L HN 0.123 nan 8.230 nan 0.000 0.431 366 M N -0.891 118.703 119.600 -0.009 0.000 2.374 366 M HA -0.179 4.301 4.480 0.000 0.000 0.264 366 M C 2.164 178.461 176.300 -0.005 0.000 1.067 366 M CA 1.214 56.510 55.300 -0.008 0.000 1.103 366 M CB -1.347 31.249 32.600 -0.006 0.000 1.402 366 M HN 0.297 nan 8.290 nan 0.000 0.444 367 R N 0.375 120.874 120.500 -0.001 0.000 2.083 367 R HA -0.114 4.226 4.340 0.000 0.000 0.237 367 R C 1.192 177.485 176.300 -0.011 0.000 1.137 367 R CA 1.819 57.916 56.100 -0.005 0.000 0.951 367 R CB -0.208 30.091 30.300 -0.002 0.000 0.851 367 R HN 0.259 nan 8.270 nan 0.000 0.434 368 T N 1.040 115.587 114.554 -0.011 0.000 3.308 368 T HA 0.050 4.400 4.350 0.000 0.000 0.255 368 T C 0.099 174.792 174.700 -0.012 0.000 1.162 368 T CA 0.260 62.353 62.100 -0.012 0.000 1.031 368 T CB -0.295 68.566 68.868 -0.011 0.000 0.973 368 T HN 0.226 nan 8.240 nan 0.000 0.544 369 N N 0.000 118.693 118.700 -0.012 0.000 1.763 369 N HA 0.000 4.740 4.740 0.000 0.000 0.220 369 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 369 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 369 N HN 0.000 nan 8.380 nan 0.000 0.667