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 2opn_1_A DATA FIRST_RESID 27 DATA SEQUENCE EKQDFVQHFS QIVRVLTEDE XXHPEIGDAI ARLKEVLEYN AIGGKYNRGL DATA SEQUENCE TVVVAFRELV EPRKQDADSL QRAWTVGWCV ELLQAFFLVA DDIMDSSLTR DATA SEQUENCE RGQICWYQKP GVGLDAINDA NLLEACIYRL LKLYCREQPY YLNLIELFLQ DATA SEQUENCE SSYQTEIGQT LDLLTAPQGN VDLVRFTEKR YKSIVKYKTA FYSFYLPIAA DATA SEQUENCE AMYMAGIDGE KEHANAKKIL LEMGEFFQIQ DDYLDLFGDP SVTGKIGTDI DATA SEQUENCE QDNKCSWLVV QCLQRATPEQ YQILKENYGQ KEAEKVARVK ALYEELDLPA DATA SEQUENCE VFLQYEEDSY SHIMALIEQY AAPLPPAVFL GLARKIYK 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.593 176.600 -0.011 0.000 1.382 27 E CA 0.000 56.402 56.400 0.003 0.000 0.976 27 E CB 0.000 29.701 29.700 0.002 0.000 0.812 28 K N 1.111 121.495 120.400 -0.027 0.000 2.113 28 K HA -0.254 4.067 4.320 0.001 0.000 0.208 28 K C 2.555 179.131 176.600 -0.039 0.000 1.047 28 K CA 2.995 59.254 56.287 -0.046 0.000 0.928 28 K CB -0.179 32.325 32.500 0.006 0.000 0.716 28 K HN 0.339 nan 8.250 nan 0.000 0.446 29 Q N 0.613 120.396 119.800 -0.029 0.000 2.245 29 Q HA -0.125 4.215 4.340 0.001 0.000 0.201 29 Q C 1.542 177.484 176.000 -0.097 0.000 0.955 29 Q CA 1.622 57.398 55.803 -0.044 0.000 0.870 29 Q CB -0.257 28.462 28.738 -0.032 0.000 0.945 29 Q HN 0.438 nan 8.270 nan 0.000 0.461 30 D N -1.130 119.204 120.400 -0.109 0.000 2.194 30 D HA -0.016 4.624 4.640 0.001 0.000 0.204 30 D C 1.593 177.644 176.300 -0.414 0.000 0.964 30 D CA 0.668 54.518 54.000 -0.250 0.000 0.846 30 D CB -0.094 40.611 40.800 -0.158 0.000 0.962 30 D HN 0.510 nan 8.370 nan 0.000 0.490 31 F N 1.772 121.532 119.950 -0.316 0.000 2.051 31 F HA -0.219 4.308 4.527 0.001 0.000 0.296 31 F C 2.360 178.113 175.800 -0.080 0.000 1.122 31 F CA 1.093 58.954 58.000 -0.231 0.000 1.201 31 F CB -0.315 38.509 39.000 -0.292 0.000 0.978 31 F HN -0.265 nan 8.300 nan 0.000 0.472 32 V N 0.216 120.189 119.914 0.099 0.000 2.453 32 V HA -0.363 3.757 4.120 0.001 0.000 0.252 32 V C 2.235 178.362 176.094 0.056 0.000 1.068 32 V CA 2.174 64.548 62.300 0.124 0.000 1.070 32 V CB -0.838 30.961 31.823 -0.040 0.000 0.664 32 V HN 0.441 nan 8.190 nan 0.000 0.461 33 Q N -0.932 118.786 119.800 -0.137 0.000 2.170 33 Q HA -0.210 4.130 4.340 0.001 0.000 0.203 33 Q C 2.022 177.885 176.000 -0.229 0.000 0.976 33 Q CA 1.751 57.423 55.803 -0.218 0.000 0.858 33 Q CB -0.149 28.376 28.738 -0.356 0.000 0.907 33 Q HN 0.788 nan 8.270 nan 0.000 0.433 34 H N -1.711 117.217 119.070 -0.236 0.000 2.547 34 H HA -0.050 4.506 4.556 0.001 0.000 0.272 34 H C 1.339 176.455 175.328 -0.354 0.000 0.989 34 H CA 0.068 55.867 56.048 -0.415 0.000 1.214 34 H CB 0.176 29.422 29.762 -0.860 0.000 1.389 34 H HN 0.206 nan 8.280 nan 0.000 0.577 35 F N 2.056 121.803 119.950 -0.338 0.000 2.154 35 F HA -0.297 4.231 4.527 0.001 0.000 0.301 35 F C 2.382 177.885 175.800 -0.496 0.000 1.087 35 F CA 1.504 59.018 58.000 -0.811 0.000 1.274 35 F CB -0.237 38.328 39.000 -0.725 0.000 1.009 35 F HN 0.102 nan 8.300 nan 0.000 0.485 36 S N -0.086 115.471 115.700 -0.238 0.000 2.370 36 S HA -0.298 4.173 4.470 0.001 0.000 0.226 36 S C 2.219 176.653 174.600 -0.277 0.000 1.033 36 S CA 1.490 59.558 58.200 -0.220 0.000 1.011 36 S CB -1.552 61.596 63.200 -0.087 0.000 0.852 36 S HN 0.617 nan 8.310 nan 0.000 0.457 37 Q N 1.028 120.691 119.800 -0.227 0.000 2.124 37 Q HA 0.108 4.449 4.340 0.001 0.000 0.202 37 Q C 2.136 178.011 176.000 -0.208 0.000 0.977 37 Q CA 1.697 57.410 55.803 -0.151 0.000 0.850 37 Q CB -1.075 nan 28.738 nan 0.000 0.901 37 Q HN 0.731 nan 8.270 nan 0.000 0.429 38 I N -0.490 119.844 120.570 -0.393 0.000 2.286 38 I HA -0.161 4.010 4.170 0.001 0.000 0.245 38 I C 2.396 178.233 176.117 -0.468 0.000 1.104 38 I CA 0.741 61.787 61.300 -0.423 0.000 1.397 38 I CB 0.137 37.763 38.000 -0.623 0.000 1.072 38 I HN 0.298 nan 8.210 nan 0.000 0.417 39 V N 0.483 119.984 119.914 -0.688 0.000 2.490 39 V HA -0.275 3.845 4.120 0.001 0.000 0.250 39 V C 2.571 178.509 176.094 -0.259 0.000 1.061 39 V CA 1.801 63.797 62.300 -0.506 0.000 1.064 39 V CB -0.570 30.940 31.823 -0.521 0.000 0.670 39 V HN 0.344 nan 8.190 nan 0.000 0.461 40 R N -0.347 120.022 120.500 -0.217 0.000 2.189 40 R HA -0.087 4.253 4.340 0.001 0.000 0.218 40 R C 2.150 178.395 176.300 -0.092 0.000 1.074 40 R CA 1.487 57.513 56.100 -0.124 0.000 0.991 40 R CB -0.043 30.199 30.300 -0.096 0.000 0.883 40 R HN 0.628 nan 8.270 nan 0.000 0.457 41 V N -2.005 117.853 119.914 -0.093 0.000 2.591 41 V HA -0.066 4.054 4.120 0.001 0.000 0.249 41 V C 1.871 177.933 176.094 -0.053 0.000 1.053 41 V CA 1.212 63.485 62.300 -0.045 0.000 1.068 41 V CB -0.390 31.450 31.823 0.028 0.000 0.689 41 V HN 0.162 nan 8.190 nan 0.000 0.462 42 L N 1.410 122.583 121.223 -0.083 0.000 2.179 42 L HA 0.030 4.370 4.340 0.001 0.000 0.208 42 L C 2.530 179.369 176.870 -0.052 0.000 1.096 42 L CA 1.786 56.585 54.840 -0.069 0.000 0.779 42 L CB -0.599 41.399 42.059 -0.102 0.000 0.922 42 L HN 0.643 nan 8.230 nan 0.000 0.443 43 T N -4.285 110.231 114.554 -0.063 0.000 3.134 43 T HA 0.027 4.378 4.350 0.001 0.000 0.260 43 T C 1.288 175.966 174.700 -0.036 0.000 1.027 43 T CA 0.058 62.134 62.100 -0.040 0.000 0.913 43 T CB 0.442 69.286 68.868 -0.041 0.000 1.046 43 T HN 0.278 nan 8.240 nan 0.000 0.553 44 E N 1.833 122.006 120.200 -0.045 0.000 2.077 44 E HA -0.199 4.152 4.350 0.001 0.000 0.193 44 E C 1.381 177.952 176.600 -0.047 0.000 0.989 44 E CA 1.796 58.168 56.400 -0.046 0.000 0.800 44 E CB -0.437 29.231 29.700 -0.053 0.000 0.746 44 E HN 0.366 nan 8.360 nan 0.000 0.452 45 D N 1.642 122.017 120.400 -0.042 0.000 2.558 45 D HA -0.274 4.367 4.640 0.001 0.000 0.190 45 D C 0.470 176.737 176.300 -0.056 0.000 1.047 45 D CA 1.929 55.901 54.000 -0.047 0.000 0.880 45 D CB -0.685 40.122 40.800 0.011 0.000 0.926 45 D HN 0.628 nan 8.370 nan 0.000 0.465 50 P HA -0.035 nan 4.420 nan 0.000 0.256 50 P C 0.138 177.472 177.300 0.057 0.000 1.335 50 P CA 0.262 63.387 63.100 0.041 0.000 0.808 50 P CB 0.102 31.811 31.700 0.015 0.000 1.305 51 E N 0.504 120.755 120.200 0.085 0.000 2.502 51 E HA 0.005 4.356 4.350 0.001 0.000 0.194 51 E C 1.414 178.044 176.600 0.049 0.000 1.062 51 E CA 0.267 56.701 56.400 0.057 0.000 0.867 51 E CB -0.460 29.269 29.700 0.049 0.000 0.888 51 E HN 0.414 nan 8.360 nan 0.000 0.510 52 I N -3.759 116.850 120.570 0.065 0.000 3.966 52 I HA 0.481 4.651 4.170 0.001 0.000 0.324 52 I C 1.536 177.682 176.117 0.048 0.000 1.517 52 I CA -0.547 60.786 61.300 0.054 0.000 1.117 52 I CB 0.627 38.668 38.000 0.068 0.000 1.190 52 I HN -0.044 nan 8.210 nan 0.000 0.466 53 G N 2.229 111.053 108.800 0.041 0.000 2.586 53 G HA2 -0.301 3.660 3.960 0.001 0.000 0.218 53 G HA3 -0.301 3.660 3.960 0.001 0.000 0.218 53 G C 0.978 175.897 174.900 0.031 0.000 1.216 53 G CA 1.913 47.031 45.100 0.030 0.000 0.786 53 G HN 0.430 nan 8.290 nan 0.000 0.583 54 D N 1.077 121.496 120.400 0.032 0.000 2.116 54 D HA -0.083 4.557 4.640 0.001 0.000 0.193 54 D C 2.751 179.077 176.300 0.043 0.000 0.998 54 D CA 1.548 55.569 54.000 0.035 0.000 0.836 54 D CB -0.705 40.114 40.800 0.032 0.000 0.951 54 D HN 0.368 nan 8.370 nan 0.000 0.449 55 A N 0.597 123.442 122.820 0.042 0.000 1.933 55 A HA -0.135 4.186 4.320 0.001 0.000 0.218 55 A C 2.150 179.763 177.584 0.047 0.000 1.175 55 A CA 0.827 52.892 52.037 0.047 0.000 0.628 55 A CB -0.401 18.625 19.000 0.042 0.000 0.814 55 A HN 0.098 nan 8.150 nan 0.000 0.444 56 I N -0.018 120.576 120.570 0.040 0.000 2.133 56 I HA -0.200 3.971 4.170 0.001 0.000 0.238 56 I C 3.016 179.151 176.117 0.031 0.000 1.074 56 I CA 1.348 62.667 61.300 0.031 0.000 1.342 56 I CB -1.722 36.292 38.000 0.024 0.000 1.053 56 I HN 0.351 nan 8.210 nan 0.000 0.404 57 A N 0.792 123.632 122.820 0.033 0.000 1.927 57 A HA -0.278 4.042 4.320 0.001 0.000 0.220 57 A C 2.499 180.118 177.584 0.058 0.000 1.185 57 A CA 1.882 53.943 52.037 0.039 0.000 0.639 57 A CB -0.670 18.353 19.000 0.039 0.000 0.820 57 A HN 0.276 nan 8.150 nan 0.000 0.451 58 R N -0.682 119.859 120.500 0.069 0.000 2.073 58 R HA -0.137 4.203 4.340 0.001 0.000 0.234 58 R C 2.120 178.477 176.300 0.095 0.000 1.134 58 R CA 1.846 58.007 56.100 0.101 0.000 0.952 58 R CB -1.045 29.319 30.300 0.106 0.000 0.850 58 R HN 0.522 nan 8.270 nan 0.000 0.433 59 L N 2.073 123.335 121.223 0.065 0.000 2.013 59 L HA -0.217 4.123 4.340 0.001 0.000 0.212 59 L C 2.468 179.351 176.870 0.020 0.000 1.073 59 L CA 2.221 57.085 54.840 0.041 0.000 0.753 59 L CB -0.762 41.313 42.059 0.028 0.000 0.890 59 L HN 0.145 nan 8.230 nan 0.000 0.432 60 K N -0.266 120.146 120.400 0.020 0.000 2.044 60 K HA -0.314 4.006 4.320 0.001 0.000 0.210 60 K C 2.130 178.751 176.600 0.035 0.000 1.049 60 K CA 2.218 58.512 56.287 0.012 0.000 0.927 60 K CB -0.379 32.128 32.500 0.012 0.000 0.713 60 K HN 0.674 nan 8.250 nan 0.000 0.443 61 E N 0.311 120.541 120.200 0.051 0.000 2.110 61 E HA -0.142 4.208 4.350 0.001 0.000 0.193 61 E C 1.724 178.277 176.600 -0.079 0.000 0.988 61 E CA 1.371 57.807 56.400 0.060 0.000 0.804 61 E CB 0.060 29.846 29.700 0.144 0.000 0.745 61 E HN 0.239 nan 8.360 nan 0.000 0.458 62 V N 1.150 120.980 119.914 -0.139 0.000 2.626 62 V HA -0.200 3.921 4.120 0.001 0.000 0.252 62 V C 2.388 178.339 176.094 -0.238 0.000 1.067 62 V CA 1.165 63.212 62.300 -0.422 0.000 1.081 62 V CB -0.530 31.146 31.823 -0.244 0.000 0.686 62 V HN 0.294 nan 8.190 nan 0.000 0.468 63 L N -0.316 120.883 121.223 -0.041 0.000 2.044 63 L HA -0.060 4.280 4.340 0.001 0.000 0.205 63 L C 2.854 179.833 176.870 0.181 0.000 1.075 63 L CA 1.358 56.266 54.840 0.113 0.000 0.747 63 L CB -0.610 41.537 42.059 0.146 0.000 0.903 63 L HN 0.301 nan 8.230 nan 0.000 0.435 64 E N -0.205 120.091 120.200 0.159 0.000 2.038 64 E HA -0.300 4.051 4.350 0.001 0.000 0.195 64 E C 2.061 178.659 176.600 -0.004 0.000 1.000 64 E CA 1.718 58.180 56.400 0.104 0.000 0.803 64 E CB -0.532 29.243 29.700 0.126 0.000 0.750 64 E HN 0.487 nan 8.360 nan 0.000 0.448 65 Y N 1.322 121.542 120.300 -0.133 0.000 2.497 65 Y HA -0.089 4.462 4.550 0.001 0.000 0.292 65 Y C 1.567 177.376 175.900 -0.152 0.000 1.137 65 Y CA 1.133 59.148 58.100 -0.143 0.000 1.285 65 Y CB 0.268 38.585 38.460 -0.239 0.000 0.991 65 Y HN 0.024 nan 8.280 nan 0.000 0.556 66 N N -1.911 116.762 118.700 -0.044 0.000 2.266 66 N HA 0.149 4.889 4.740 0.001 0.000 0.217 66 N C 1.517 177.046 175.510 0.032 0.000 1.211 66 N CA 0.782 53.824 53.050 -0.013 0.000 0.881 66 N CB 0.266 38.714 38.487 -0.065 0.000 1.153 66 N HN 0.254 nan 8.380 nan 0.000 0.489 67 A N 1.395 124.240 122.820 0.043 0.000 1.935 67 A HA 0.166 4.486 4.320 0.001 0.000 0.214 67 A C 1.005 178.661 177.584 0.119 0.000 1.178 67 A CA 0.557 52.689 52.037 0.159 0.000 0.640 67 A CB 0.013 19.184 19.000 0.283 0.000 0.825 67 A HN 0.008 nan 8.150 nan 0.000 0.447 68 I N -1.127 119.367 120.570 -0.126 0.000 2.662 68 I HA 0.459 4.629 4.170 0.001 0.000 0.291 68 I C 1.529 177.613 176.117 -0.056 0.000 1.046 68 I CA 1.207 62.469 61.300 -0.062 0.000 1.361 68 I CB 0.219 38.069 38.000 -0.251 0.000 1.429 68 I HN 0.517 nan 8.210 nan 0.000 0.558 69 G N 3.303 112.086 108.800 -0.028 0.000 2.231 69 G HA2 -0.129 3.831 3.960 0.001 0.000 0.206 69 G HA3 -0.129 3.831 3.960 0.001 0.000 0.206 69 G C 0.476 175.235 174.900 -0.235 0.000 0.996 69 G CA -0.162 44.868 45.100 -0.116 0.000 0.645 69 G HN 1.028 nan 8.290 nan 0.000 0.498 70 G N 0.077 108.595 108.800 -0.470 0.000 2.537 70 G HA2 0.567 4.528 3.960 0.001 0.000 0.297 70 G HA3 0.567 4.528 3.960 0.001 0.000 0.297 70 G C 1.053 175.436 174.900 -0.861 0.000 1.310 70 G CA 0.491 45.253 45.100 -0.562 0.000 1.027 70 G HN 0.581 nan 8.290 nan 0.000 0.505 71 K N -1.865 118.220 120.400 -0.526 0.000 2.031 71 K HA -0.055 4.265 4.320 0.001 0.000 0.205 71 K C -0.090 176.333 176.600 -0.295 0.000 1.049 71 K CA 1.472 57.569 56.287 -0.316 0.000 0.939 71 K CB -0.172 32.254 32.500 -0.123 0.000 0.717 71 K HN 0.519 nan 8.250 nan 0.000 0.438 72 Y N 0.118 120.324 120.300 -0.155 0.000 4.629 72 Y HA -0.166 4.384 4.550 0.001 0.000 0.247 72 Y C 0.854 176.535 175.900 -0.364 0.000 1.106 72 Y CA 0.122 58.039 58.100 -0.305 0.000 2.131 72 Y CB -2.966 35.229 38.460 -0.442 0.000 1.614 72 Y HN 0.135 nan 8.280 nan 0.000 0.714 73 N N 0.869 119.470 118.700 -0.165 0.000 2.060 73 N HA -0.179 4.561 4.740 0.001 0.000 0.195 73 N C 1.838 177.177 175.510 -0.285 0.000 1.028 73 N CA 2.233 55.158 53.050 -0.209 0.000 0.861 73 N CB -0.174 38.178 38.487 -0.224 0.000 1.029 73 N HN 0.656 nan 8.380 nan 0.000 0.428 74 R N -0.356 119.970 120.500 -0.289 0.000 2.064 74 R HA 0.016 4.356 4.340 0.001 0.000 0.228 74 R C 2.385 178.542 176.300 -0.238 0.000 1.144 74 R CA 1.398 57.334 56.100 -0.274 0.000 0.932 74 R CB -1.142 29.035 30.300 -0.205 0.000 0.833 74 R HN 0.211 nan 8.270 nan 0.000 0.429 75 G N 1.847 110.480 108.800 -0.278 0.000 2.469 75 G HA2 -0.236 3.724 3.960 0.001 0.000 0.220 75 G HA3 -0.236 3.724 3.960 0.001 0.000 0.220 75 G C 1.526 176.043 174.900 -0.638 0.000 1.136 75 G CA 0.658 45.539 45.100 -0.364 0.000 0.759 75 G HN 0.110 nan 8.290 nan 0.000 0.562 76 L N -0.138 120.630 121.223 -0.758 0.000 2.131 76 L HA -0.025 4.315 4.340 0.001 0.000 0.206 76 L C 3.099 179.832 176.870 -0.228 0.000 1.087 76 L CA 1.266 55.779 54.840 -0.544 0.000 0.767 76 L CB -0.573 41.223 42.059 -0.439 0.000 0.917 76 L HN 0.166 nan 8.230 nan 0.000 0.441 77 T N -0.563 113.864 114.554 -0.212 0.000 2.897 77 T HA -0.146 4.204 4.350 0.001 0.000 0.271 77 T C 1.855 176.499 174.700 -0.094 0.000 1.084 77 T CA 0.908 62.921 62.100 -0.145 0.000 1.123 77 T CB 0.039 68.797 68.868 -0.183 0.000 0.865 77 T HN 0.044 nan 8.240 nan 0.000 0.496 78 V N 0.130 120.006 119.914 -0.064 0.000 2.331 78 V HA -0.029 4.091 4.120 0.001 0.000 0.242 78 V C 2.477 178.611 176.094 0.067 0.000 1.034 78 V CA 0.968 63.270 62.300 0.004 0.000 1.027 78 V CB -0.219 31.630 31.823 0.045 0.000 0.667 78 V HN 0.241 nan 8.190 nan 0.000 0.457 79 V N -0.278 119.700 119.914 0.107 0.000 2.490 79 V HA -0.201 3.919 4.120 0.001 0.000 0.250 79 V C 2.354 178.536 176.094 0.147 0.000 1.061 79 V CA 1.928 64.327 62.300 0.164 0.000 1.064 79 V CB 0.103 32.100 31.823 0.290 0.000 0.670 79 V HN 0.402 nan 8.190 nan 0.000 0.461 80 V N -0.324 119.631 119.914 0.069 0.000 2.591 80 V HA -0.116 4.005 4.120 0.001 0.000 0.249 80 V C 2.515 178.623 176.094 0.023 0.000 1.053 80 V CA 1.596 63.922 62.300 0.043 0.000 1.068 80 V CB -0.450 31.369 31.823 -0.005 0.000 0.689 80 V HN 0.566 nan 8.190 nan 0.000 0.462 81 A N -0.545 122.276 122.820 0.001 0.000 1.929 81 A HA -0.173 4.147 4.320 0.001 0.000 0.216 81 A C 2.058 179.642 177.584 -0.000 0.000 1.176 81 A CA 1.589 53.596 52.037 -0.050 0.000 0.628 81 A CB -0.634 18.304 19.000 -0.104 0.000 0.816 81 A HN 0.507 nan 8.150 nan 0.000 0.444 82 F N 0.845 120.752 119.950 -0.071 0.000 2.043 82 F HA -0.255 4.272 4.527 0.001 0.000 0.297 82 F C 2.408 178.179 175.800 -0.049 0.000 1.121 82 F CA 2.281 60.242 58.000 -0.064 0.000 1.199 82 F CB -0.312 38.660 39.000 -0.048 0.000 0.968 82 F HN 0.114 nan 8.300 nan 0.000 0.478 83 R N 0.263 120.889 120.500 0.209 0.000 2.133 83 R HA -0.205 4.135 4.340 0.001 0.000 0.247 83 R C 1.756 178.026 176.300 -0.050 0.000 1.151 83 R CA 2.012 58.168 56.100 0.094 0.000 0.971 83 R CB -0.549 29.833 30.300 0.136 0.000 0.866 83 R HN 0.515 nan 8.270 nan 0.000 0.447 84 E N -0.251 119.912 120.200 -0.062 0.000 2.476 84 E HA -0.001 4.349 4.350 0.001 0.000 0.191 84 E C 1.065 177.581 176.600 -0.140 0.000 1.064 84 E CA 0.319 56.665 56.400 -0.090 0.000 0.866 84 E CB 0.411 30.061 29.700 -0.084 0.000 0.952 84 E HN 0.369 nan 8.360 nan 0.000 0.492 85 L N 0.014 121.112 121.223 -0.208 0.000 3.128 85 L HA 0.200 4.540 4.340 0.001 0.000 0.277 85 L C -0.123 176.566 176.870 -0.302 0.000 1.171 85 L CA 0.039 54.739 54.840 -0.233 0.000 1.008 85 L CB 1.530 43.448 42.059 -0.234 0.000 1.442 85 L HN -0.125 nan 8.230 nan 0.000 0.584 86 V N 0.539 120.202 119.914 -0.418 0.000 2.448 86 V HA 0.210 4.331 4.120 0.001 0.000 0.295 86 V C 0.074 176.021 176.094 -0.244 0.000 1.025 86 V CA -0.831 61.202 62.300 -0.444 0.000 0.859 86 V CB 1.874 33.142 31.823 -0.924 0.000 0.988 86 V HN 0.110 nan 8.190 nan 0.000 0.431 87 E N 6.008 126.117 120.200 -0.152 0.000 2.481 87 E HA -0.002 4.348 4.350 0.001 0.000 0.263 87 E C -1.559 175.010 176.600 -0.052 0.000 0.992 87 E CA -0.978 55.373 56.400 -0.082 0.000 0.938 87 E CB 0.995 30.663 29.700 -0.055 0.000 0.933 87 E HN 0.416 nan 8.360 nan 0.000 0.453 88 P HA -0.263 nan 4.420 nan 0.000 0.217 88 P C 0.836 178.146 177.300 0.017 0.000 1.151 88 P CA 1.386 64.489 63.100 0.004 0.000 0.849 88 P CB 0.099 31.803 31.700 0.006 0.000 0.787 89 R N -0.587 119.918 120.500 0.008 0.000 2.323 89 R HA 0.135 4.476 4.340 0.001 0.000 0.198 89 R C 1.401 177.716 176.300 0.024 0.000 0.988 89 R CA 0.789 56.898 56.100 0.017 0.000 1.041 89 R CB -1.672 28.634 30.300 0.010 0.000 0.926 89 R HN 0.432 nan 8.270 nan 0.000 0.476 90 K N 0.292 120.703 120.400 0.019 0.000 2.380 90 K HA 0.202 4.522 4.320 0.001 0.000 0.198 90 K C 0.863 177.516 176.600 0.089 0.000 1.070 90 K CA -0.090 56.218 56.287 0.035 0.000 1.040 90 K CB 0.522 33.019 32.500 -0.004 0.000 0.903 90 K HN 0.268 nan 8.250 nan 0.000 0.549 91 Q N 2.928 122.788 119.800 0.100 0.000 2.380 91 Q HA -0.028 4.312 4.340 0.001 0.000 0.254 91 Q C -0.170 175.929 176.000 0.165 0.000 0.927 91 Q CA -0.114 55.819 55.803 0.217 0.000 0.950 91 Q CB -0.295 28.560 28.738 0.196 0.000 1.206 91 Q HN 0.307 nan 8.270 nan 0.000 0.414 92 D N -0.507 119.969 120.400 0.126 0.000 2.325 92 D HA -0.082 4.559 4.640 0.001 0.000 0.237 92 D C 0.848 177.186 176.300 0.063 0.000 1.328 92 D CA 0.546 54.596 54.000 0.082 0.000 0.918 92 D CB 0.796 41.635 40.800 0.065 0.000 1.156 92 D HN 0.101 nan 8.370 nan 0.000 0.485 93 A N 0.994 123.842 122.820 0.047 0.000 1.858 93 A HA -0.219 4.102 4.320 0.001 0.000 0.216 93 A C 1.927 179.491 177.584 -0.033 0.000 1.190 93 A CA 2.210 54.268 52.037 0.034 0.000 0.617 93 A CB -0.992 18.039 19.000 0.051 0.000 0.827 93 A HN 0.720 nan 8.150 nan 0.000 0.443 94 D N -0.859 119.525 120.400 -0.026 0.000 2.116 94 D HA -0.140 4.500 4.640 0.001 0.000 0.193 94 D C 2.176 178.398 176.300 -0.129 0.000 0.998 94 D CA 1.740 55.705 54.000 -0.060 0.000 0.836 94 D CB -0.135 40.657 40.800 -0.013 0.000 0.951 94 D HN 0.377 nan 8.370 nan 0.000 0.449 95 S N -0.893 114.767 115.700 -0.067 0.000 2.442 95 S HA -0.099 4.371 4.470 0.001 0.000 0.236 95 S C 1.608 175.958 174.600 -0.416 0.000 1.007 95 S CA 0.492 58.642 58.200 -0.084 0.000 0.965 95 S CB -0.070 63.234 63.200 0.173 0.000 0.773 95 S HN 0.047 nan 8.310 nan 0.000 0.504 96 L N 1.491 122.500 121.223 -0.358 0.000 2.034 96 L HA 0.123 4.463 4.340 0.001 0.000 0.203 96 L C 2.560 178.785 176.870 -1.075 0.000 1.074 96 L CA 1.758 56.297 54.840 -0.502 0.000 0.748 96 L CB -1.704 40.289 42.059 -0.111 0.000 0.905 96 L HN 0.372 nan 8.230 nan 0.000 0.439 97 Q N -0.287 118.892 119.800 -1.034 0.000 2.133 97 Q HA -0.250 4.091 4.340 0.001 0.000 0.208 97 Q C 2.342 177.418 176.000 -1.539 0.000 0.991 97 Q CA 1.946 56.673 55.803 -1.794 0.000 0.867 97 Q CB 0.001 28.296 28.738 -0.739 0.000 0.911 97 Q HN 0.333 nan 8.270 nan 0.000 0.417 98 R N -0.609 119.395 120.500 -0.827 0.000 2.148 98 R HA -0.067 4.274 4.340 0.001 0.000 0.227 98 R C 2.245 178.196 176.300 -0.581 0.000 1.103 98 R CA 0.766 56.547 56.100 -0.532 0.000 0.983 98 R CB -0.228 29.959 30.300 -0.188 0.000 0.874 98 R HN 0.335 nan 8.270 nan 0.000 0.451 99 A N 1.503 123.824 122.820 -0.832 0.000 1.845 99 A HA -0.162 4.158 4.320 0.001 0.000 0.215 99 A C 1.879 179.234 177.584 -0.383 0.000 1.195 99 A CA 1.289 52.889 52.037 -0.728 0.000 0.616 99 A CB -0.831 17.592 19.000 -0.961 0.000 0.832 99 A HN 0.580 nan 8.150 nan 0.000 0.443 100 W N -1.157 120.019 121.300 -0.207 0.000 2.658 100 W HA 0.056 4.716 4.660 0.001 0.000 0.263 100 W C 1.699 178.127 176.519 -0.150 0.000 1.274 100 W CA 0.872 58.128 57.345 -0.148 0.000 1.343 100 W CB -1.622 27.706 29.460 -0.220 0.000 1.106 100 W HN 0.203 nan 8.180 nan 0.000 0.615 101 T N 2.676 117.147 114.554 -0.138 0.000 2.665 101 T HA -0.210 4.140 4.350 0.001 0.000 0.268 101 T C 2.023 176.732 174.700 0.015 0.000 1.035 101 T CA 2.507 64.526 62.100 -0.135 0.000 1.151 101 T CB -0.551 67.943 68.868 -0.623 0.000 0.862 101 T HN -0.031 nan 8.240 nan 0.000 0.438 102 V N 1.168 121.075 119.914 -0.012 0.000 2.720 102 V HA -0.070 4.050 4.120 0.001 0.000 0.256 102 V C 2.703 178.930 176.094 0.223 0.000 1.082 102 V CA 1.621 63.998 62.300 0.129 0.000 1.101 102 V CB -1.309 30.596 31.823 0.136 0.000 0.693 102 V HN 0.589 nan 8.190 nan 0.000 0.479 103 G N -0.981 107.949 108.800 0.217 0.000 2.414 103 G HA2 -0.240 3.720 3.960 0.001 0.000 0.215 103 G HA3 -0.240 3.720 3.960 0.001 0.000 0.215 103 G C 1.345 176.459 174.900 0.357 0.000 1.188 103 G CA 0.508 45.809 45.100 0.335 0.000 0.783 103 G HN 0.583 nan 8.290 nan 0.000 0.537 104 W N 0.262 121.750 121.300 0.314 0.000 2.402 104 W HA -0.043 4.617 4.660 0.001 0.000 0.286 104 W C 2.790 179.428 176.519 0.197 0.000 1.221 104 W CA 0.350 57.847 57.345 0.252 0.000 1.257 104 W CB -0.326 29.176 29.460 0.069 0.000 1.120 104 W HN 0.190 nan 8.180 nan 0.000 0.551 105 C N -0.769 118.732 119.300 0.336 0.000 2.413 105 C HA -0.215 4.246 4.460 0.001 0.000 0.276 105 C C 2.571 177.746 174.990 0.309 0.000 1.236 105 C CA 1.142 60.272 59.018 0.186 0.000 1.735 105 C CB -1.404 26.315 27.740 -0.035 0.000 2.031 105 C HN 0.190 nan 8.230 nan 0.000 0.474 106 V N 0.852 121.003 119.914 0.394 0.000 2.568 106 V HA -0.180 3.940 4.120 0.001 0.000 0.253 106 V C 2.469 178.737 176.094 0.290 0.000 1.072 106 V CA 1.836 64.343 62.300 0.346 0.000 1.084 106 V CB -0.751 31.200 31.823 0.213 0.000 0.676 106 V HN 0.454 nan 8.190 nan 0.000 0.469 107 E N 0.631 121.023 120.200 0.319 0.000 2.015 107 E HA -0.106 4.245 4.350 0.001 0.000 0.191 107 E C 2.214 179.026 176.600 0.353 0.000 0.991 107 E CA 1.222 57.840 56.400 0.363 0.000 0.802 107 E CB -0.536 29.513 29.700 0.582 0.000 0.759 107 E HN 0.520 nan 8.360 nan 0.000 0.447 108 L N 0.373 121.806 121.223 0.350 0.000 2.079 108 L HA -0.197 4.144 4.340 0.001 0.000 0.210 108 L C 2.575 179.543 176.870 0.164 0.000 1.081 108 L CA 0.762 55.743 54.840 0.235 0.000 0.752 108 L CB -0.527 41.624 42.059 0.153 0.000 0.896 108 L HN 0.169 nan 8.230 nan 0.000 0.433 109 L N 0.041 121.350 121.223 0.143 0.000 2.079 109 L HA -0.272 4.068 4.340 0.001 0.000 0.210 109 L C 2.576 179.441 176.870 -0.007 0.000 1.081 109 L CA 1.878 56.733 54.840 0.024 0.000 0.752 109 L CB -0.459 41.681 42.059 0.134 0.000 0.896 109 L HN 0.278 nan 8.230 nan 0.000 0.433 110 Q N -0.625 119.317 119.800 0.237 0.000 2.046 110 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 110 Q C 2.216 178.350 176.000 0.223 0.000 0.975 110 Q CA 1.802 57.803 55.803 0.329 0.000 0.836 110 Q CB -0.335 28.604 28.738 0.335 0.000 0.896 110 Q HN 0.598 nan 8.270 nan 0.000 0.428 111 A N 0.339 123.284 122.820 0.209 0.000 1.948 111 A HA -0.215 4.105 4.320 0.001 0.000 0.220 111 A C 1.903 179.589 177.584 0.170 0.000 1.177 111 A CA 1.625 53.769 52.037 0.178 0.000 0.636 111 A CB -1.065 18.046 19.000 0.185 0.000 0.815 111 A HN 0.691 nan 8.150 nan 0.000 0.449 112 F N -0.396 119.560 119.950 0.009 0.000 2.098 112 F HA -0.049 4.478 4.527 0.001 0.000 0.294 112 F C 1.821 177.667 175.800 0.077 0.000 1.107 112 F CA 1.269 59.259 58.000 -0.018 0.000 1.234 112 F CB -0.650 38.261 39.000 -0.148 0.000 1.002 112 F HN 0.158 nan 8.300 nan 0.000 0.472 113 F N 0.968 120.625 119.950 -0.489 0.000 2.161 113 F HA -0.191 4.336 4.527 0.001 0.000 0.300 113 F C 2.363 177.995 175.800 -0.281 0.000 1.089 113 F CA 1.020 58.672 58.000 -0.580 0.000 1.282 113 F CB -1.296 37.503 39.000 -0.335 0.000 1.010 113 F HN 0.085 nan 8.300 nan 0.000 0.485 114 L N -1.014 120.262 121.223 0.088 0.000 1.973 114 L HA -0.197 4.143 4.340 0.001 0.000 0.208 114 L C 2.491 179.424 176.870 0.105 0.000 1.073 114 L CA 1.035 55.941 54.840 0.109 0.000 0.746 114 L CB -0.978 41.165 42.059 0.140 0.000 0.891 114 L HN -0.115 nan 8.230 nan 0.000 0.433 115 V N 0.393 120.382 119.914 0.124 0.000 2.317 115 V HA -0.373 3.747 4.120 0.001 0.000 0.251 115 V C 2.623 178.808 176.094 0.152 0.000 1.065 115 V CA 2.120 64.537 62.300 0.194 0.000 1.049 115 V CB -0.871 31.073 31.823 0.202 0.000 0.651 115 V HN 0.554 nan 8.190 nan 0.000 0.450 116 A N -0.753 122.086 122.820 0.032 0.000 1.975 116 A HA -0.156 4.165 4.320 0.001 0.000 0.215 116 A C 2.029 179.596 177.584 -0.029 0.000 1.170 116 A CA 1.388 53.417 52.037 -0.014 0.000 0.656 116 A CB -0.472 18.470 19.000 -0.097 0.000 0.821 116 A HN 0.550 nan 8.150 nan 0.000 0.449 117 D N 0.322 120.712 120.400 -0.017 0.000 2.144 117 D HA -0.147 4.494 4.640 0.001 0.000 0.199 117 D C 1.212 177.529 176.300 0.028 0.000 0.984 117 D CA 1.405 55.401 54.000 -0.006 0.000 0.834 117 D CB -0.116 40.691 40.800 0.012 0.000 0.955 117 D HN 0.330 nan 8.370 nan 0.000 0.465 118 D N -0.240 120.217 120.400 0.096 0.000 2.084 118 D HA -0.099 4.541 4.640 0.001 0.000 0.196 118 D C 2.318 178.657 176.300 0.066 0.000 0.985 118 D CA 0.615 54.733 54.000 0.198 0.000 0.826 118 D CB -0.309 40.715 40.800 0.374 0.000 0.978 118 D HN 0.339 nan 8.370 nan 0.000 0.456 119 I N 0.660 121.076 120.570 -0.257 0.000 2.194 119 I HA -0.300 3.871 4.170 0.001 0.000 0.246 119 I C 2.572 178.462 176.117 -0.379 0.000 1.093 119 I CA 1.034 61.845 61.300 -0.815 0.000 1.355 119 I CB -0.235 37.429 38.000 -0.560 0.000 1.046 119 I HN -0.001 nan 8.210 nan 0.000 0.413 120 M N 0.037 119.533 119.600 -0.174 0.000 2.077 120 M HA -0.192 4.289 4.480 0.001 0.000 0.261 120 M C 1.438 177.703 176.300 -0.057 0.000 1.070 120 M CA 1.968 57.210 55.300 -0.097 0.000 1.125 120 M CB -0.685 31.880 32.600 -0.059 0.000 1.339 120 M HN 0.175 nan 8.290 nan 0.000 0.409 121 D N -0.034 120.352 120.400 -0.024 0.000 2.355 121 D HA 0.017 4.657 4.640 0.001 0.000 0.218 121 D C 0.068 176.385 176.300 0.028 0.000 1.004 121 D CA 0.223 54.226 54.000 0.005 0.000 0.880 121 D CB 0.125 40.938 40.800 0.021 0.000 0.911 121 D HN 0.111 nan 8.370 nan 0.000 0.528 122 S N -0.034 115.687 115.700 0.035 0.000 3.766 122 S HA -0.163 4.307 4.470 0.001 0.000 0.416 122 S C 0.019 174.759 174.600 0.235 0.000 0.902 122 S CA -0.107 58.172 58.200 0.131 0.000 1.283 122 S CB -1.190 62.055 63.200 0.075 0.000 0.891 122 S HN 0.264 nan 8.310 nan 0.000 0.556 123 S N 0.393 116.292 115.700 0.331 0.000 2.669 123 S HA 0.685 5.155 4.470 0.001 0.000 0.270 123 S C 1.262 175.926 174.600 0.107 0.000 1.225 123 S CA -0.640 57.681 58.200 0.201 0.000 0.991 123 S CB 1.140 64.449 63.200 0.182 0.000 0.987 123 S HN 0.463 nan 8.310 nan 0.000 0.552 124 L N 0.375 121.613 121.223 0.025 0.000 2.730 124 L HA 0.255 4.596 4.340 0.001 0.000 0.236 124 L C 0.701 177.557 176.870 -0.024 0.000 1.061 124 L CA 0.103 54.916 54.840 -0.046 0.000 0.898 124 L CB 0.039 42.080 42.059 -0.029 0.000 1.270 124 L HN 0.701 nan 8.230 nan 0.000 0.500 125 T N -1.266 113.296 114.554 0.012 0.000 2.876 125 T HA 0.765 5.115 4.350 0.001 0.000 0.289 125 T C -0.703 174.021 174.700 0.040 0.000 1.014 125 T CA -0.660 61.453 62.100 0.022 0.000 0.986 125 T CB 2.777 71.650 68.868 0.009 0.000 1.021 125 T HN 0.071 nan 8.240 nan 0.000 0.458 126 R N 1.488 122.015 120.500 0.045 0.000 2.548 126 R HA 0.542 4.882 4.340 0.001 0.000 0.280 126 R C -0.277 176.025 176.300 0.004 0.000 1.061 126 R CA -0.590 55.536 56.100 0.042 0.000 0.915 126 R CB 0.893 31.245 30.300 0.087 0.000 1.210 126 R HN 0.754 nan 8.270 nan 0.000 0.442 127 R N 3.054 123.545 120.500 -0.016 0.000 3.416 127 R HA -0.176 4.165 4.340 0.001 0.000 0.263 127 R C 0.163 176.432 176.300 -0.051 0.000 1.053 127 R CA 0.881 56.951 56.100 -0.050 0.000 0.705 127 R CB -2.252 27.999 30.300 -0.082 0.000 1.124 127 R HN 1.248 nan 8.270 nan 0.000 0.444 128 G N 0.606 109.389 108.800 -0.029 0.000 2.372 128 G HA2 -0.308 3.652 3.960 0.001 0.000 0.297 128 G HA3 -0.308 3.652 3.960 0.001 0.000 0.297 128 G C 0.005 174.889 174.900 -0.026 0.000 1.005 128 G CA 1.061 46.147 45.100 -0.023 0.000 1.173 128 G HN 0.837 nan 8.290 nan 0.000 0.511 129 Q N -1.246 118.547 119.800 -0.012 0.000 2.829 129 Q HA 0.565 4.905 4.340 0.001 0.000 0.296 129 Q C 0.048 176.085 176.000 0.061 0.000 0.893 129 Q CA -1.069 54.741 55.803 0.012 0.000 0.772 129 Q CB 0.890 29.602 28.738 -0.043 0.000 1.489 129 Q HN 1.086 nan 8.270 nan 0.000 0.420 130 I N -0.653 119.983 120.570 0.110 0.000 2.575 130 I HA 0.395 4.565 4.170 0.001 0.000 0.285 130 I C -0.070 176.153 176.117 0.177 0.000 1.085 130 I CA -0.785 60.567 61.300 0.087 0.000 1.403 130 I CB 0.747 38.767 38.000 0.034 0.000 1.409 130 I HN 0.761 nan 8.210 nan 0.000 0.557 131 C N 6.533 125.873 119.300 0.068 0.000 2.550 131 C HA -0.143 4.318 4.460 0.001 0.000 0.406 131 C C 1.699 176.779 174.990 0.150 0.000 1.366 131 C CA -0.092 58.994 59.018 0.112 0.000 1.712 131 C CB -0.395 27.297 27.740 -0.081 0.000 2.613 131 C HN 1.087 nan 8.230 nan 0.000 0.608 132 W N 2.613 123.985 121.300 0.120 0.000 2.338 132 W HA -0.206 4.454 4.660 0.001 0.000 0.304 132 W C 2.067 178.570 176.519 -0.027 0.000 1.212 132 W CA 2.161 59.490 57.345 -0.027 0.000 1.264 132 W CB -0.402 29.102 29.460 0.073 0.000 1.142 132 W HN 1.026 nan 8.180 nan 0.000 0.512 133 Y N 0.747 121.072 120.300 0.041 0.000 2.352 133 Y HA -0.145 4.405 4.550 0.001 0.000 0.292 133 Y C 2.247 178.069 175.900 -0.130 0.000 1.136 133 Y CA 1.542 59.587 58.100 -0.091 0.000 1.227 133 Y CB -1.280 37.190 38.460 0.016 0.000 0.991 133 Y HN -0.053 nan 8.280 nan 0.000 0.545 134 Q N 1.442 120.894 119.800 -0.581 0.000 2.311 134 Q HA 0.017 4.357 4.340 0.001 0.000 0.203 134 Q C 0.218 176.052 176.000 -0.277 0.000 0.954 134 Q CA 0.569 56.092 55.803 -0.467 0.000 0.885 134 Q CB -0.032 28.404 28.738 -0.504 0.000 0.963 134 Q HN 0.547 nan 8.270 nan 0.000 0.471 135 K N 2.518 122.730 120.400 -0.312 0.000 2.451 135 K HA 0.090 4.410 4.320 0.001 0.000 0.280 135 K C -2.372 174.051 176.600 -0.294 0.000 1.020 135 K CA -1.326 54.775 56.287 -0.309 0.000 1.008 135 K CB -0.094 32.120 32.500 -0.476 0.000 0.917 135 K HN -0.076 nan 8.250 nan 0.000 0.478 136 P HA -0.039 nan 4.420 nan 0.000 0.260 136 P C 0.404 177.594 177.300 -0.183 0.000 1.207 136 P CA 0.681 63.688 63.100 -0.154 0.000 0.780 136 P CB 0.254 31.892 31.700 -0.102 0.000 0.789 137 G N 1.393 110.085 108.800 -0.180 0.000 2.148 137 G HA2 -0.155 3.806 3.960 0.001 0.000 0.157 137 G HA3 -0.155 3.806 3.960 0.001 0.000 0.157 137 G C 0.315 175.069 174.900 -0.243 0.000 1.012 137 G CA -0.064 44.931 45.100 -0.174 0.000 0.677 137 G HN 0.387 nan 8.290 nan 0.000 0.506 138 V N -0.538 119.200 119.914 -0.294 0.000 3.449 138 V HA 0.683 4.804 4.120 0.001 0.000 0.208 138 V C 2.592 178.583 176.094 -0.170 0.000 1.269 138 V CA 1.866 63.952 62.300 -0.356 0.000 1.301 138 V CB -0.459 30.903 31.823 -0.769 0.000 1.306 138 V HN 1.861 nan 8.190 nan 0.000 0.531 139 G N 1.083 109.815 108.800 -0.114 0.000 2.660 139 G HA2 -0.339 3.622 3.960 0.001 0.000 0.321 139 G HA3 -0.339 3.622 3.960 0.001 0.000 0.321 139 G C 0.841 175.771 174.900 0.051 0.000 1.246 139 G CA 0.909 46.023 45.100 0.024 0.000 1.000 139 G HN 0.394 nan 8.290 nan 0.000 0.550 140 L N 1.349 122.587 121.223 0.026 0.000 2.395 140 L HA 0.051 4.391 4.340 0.001 0.000 0.218 140 L C 2.293 179.186 176.870 0.038 0.000 1.130 140 L CA 1.314 56.166 54.840 0.021 0.000 0.826 140 L CB -0.583 41.480 42.059 0.007 0.000 0.941 140 L HN 0.414 nan 8.230 nan 0.000 0.451 141 D N 0.923 121.341 120.400 0.029 0.000 2.263 141 D HA -0.145 4.496 4.640 0.001 0.000 0.208 141 D C 2.223 178.593 176.300 0.116 0.000 0.971 141 D CA 1.070 55.103 54.000 0.056 0.000 0.867 141 D CB 0.061 40.880 40.800 0.032 0.000 0.929 141 D HN 0.246 nan 8.370 nan 0.000 0.492 142 A N 0.622 123.522 122.820 0.133 0.000 1.958 142 A HA -0.251 4.070 4.320 0.001 0.000 0.221 142 A C 2.174 179.906 177.584 0.246 0.000 1.178 142 A CA 1.164 53.366 52.037 0.276 0.000 0.642 142 A CB -0.790 18.393 19.000 0.303 0.000 0.816 142 A HN 0.227 nan 8.150 nan 0.000 0.453 143 I N -0.119 120.547 120.570 0.160 0.000 2.118 143 I HA -0.327 3.844 4.170 0.001 0.000 0.241 143 I C 2.337 178.557 176.117 0.170 0.000 1.070 143 I CA 2.016 63.405 61.300 0.148 0.000 1.327 143 I CB -0.453 37.605 38.000 0.098 0.000 1.034 143 I HN 0.481 nan 8.210 nan 0.000 0.405 144 N N 0.326 119.114 118.700 0.147 0.000 2.223 144 N HA -0.207 4.534 4.740 0.001 0.000 0.185 144 N C 1.526 177.135 175.510 0.165 0.000 1.016 144 N CA 1.370 54.501 53.050 0.136 0.000 0.863 144 N CB -0.090 38.462 38.487 0.108 0.000 0.983 144 N HN 0.270 nan 8.380 nan 0.000 0.429 145 D N 0.054 120.583 120.400 0.215 0.000 2.087 145 D HA -0.162 4.478 4.640 0.001 0.000 0.192 145 D C 1.791 178.219 176.300 0.214 0.000 0.993 145 D CA 1.548 55.693 54.000 0.240 0.000 0.828 145 D CB -0.579 40.466 40.800 0.409 0.000 0.968 145 D HN 0.405 nan 8.370 nan 0.000 0.448 146 A N 1.320 124.303 122.820 0.270 0.000 1.948 146 A HA -0.237 4.083 4.320 0.001 0.000 0.220 146 A C 1.992 179.834 177.584 0.430 0.000 1.177 146 A CA 1.578 53.846 52.037 0.385 0.000 0.636 146 A CB -0.494 18.728 19.000 0.370 0.000 0.815 146 A HN 0.157 nan 8.150 nan 0.000 0.449 147 N N 0.170 119.027 118.700 0.262 0.000 2.058 147 N HA -0.092 4.648 4.740 0.001 0.000 0.191 147 N C 1.655 177.177 175.510 0.019 0.000 1.037 147 N CA 1.305 54.414 53.050 0.099 0.000 0.848 147 N CB -0.540 38.006 38.487 0.099 0.000 1.021 147 N HN 0.489 nan 8.380 nan 0.000 0.422 148 L N 0.860 122.123 121.223 0.067 0.000 2.187 148 L HA -0.134 4.206 4.340 0.001 0.000 0.213 148 L C 2.126 179.006 176.870 0.016 0.000 1.100 148 L CA 0.738 55.602 54.840 0.040 0.000 0.765 148 L CB -0.363 41.732 42.059 0.061 0.000 0.904 148 L HN 0.203 nan 8.230 nan 0.000 0.437 149 L N -0.802 120.447 121.223 0.043 0.000 2.093 149 L HA -0.216 4.125 4.340 0.001 0.000 0.208 149 L C 2.498 179.326 176.870 -0.070 0.000 1.085 149 L CA 1.171 56.033 54.840 0.037 0.000 0.755 149 L CB -0.439 41.704 42.059 0.140 0.000 0.904 149 L HN 0.314 nan 8.230 nan 0.000 0.435 150 E N 0.306 120.373 120.200 -0.222 0.000 2.031 150 E HA -0.244 4.106 4.350 0.001 0.000 0.193 150 E C 2.228 178.719 176.600 -0.181 0.000 0.994 150 E CA 1.275 57.446 56.400 -0.382 0.000 0.800 150 E CB -0.067 29.238 29.700 -0.658 0.000 0.752 150 E HN 0.463 nan 8.360 nan 0.000 0.447 151 A N 0.280 123.057 122.820 -0.072 0.000 2.076 151 A HA -0.202 4.118 4.320 0.001 0.000 0.220 151 A C 2.327 179.909 177.584 -0.003 0.000 1.160 151 A CA 1.232 53.282 52.037 0.021 0.000 0.653 151 A CB -0.683 18.327 19.000 0.017 0.000 0.801 151 A HN 0.406 nan 8.150 nan 0.000 0.455 152 C N -0.930 118.338 119.300 -0.052 0.000 2.467 152 C HA 0.057 4.517 4.460 0.001 0.000 0.279 152 C C 2.464 177.393 174.990 -0.102 0.000 1.347 152 C CA 0.395 59.382 59.018 -0.051 0.000 1.748 152 C CB -1.213 26.506 27.740 -0.035 0.000 1.977 152 C HN 0.642 nan 8.230 nan 0.000 0.501 153 I N 0.367 120.802 120.570 -0.225 0.000 2.039 153 I HA -0.290 3.880 4.170 0.001 0.000 0.233 153 I C 2.247 178.134 176.117 -0.383 0.000 1.040 153 I CA 2.081 63.129 61.300 -0.420 0.000 1.308 153 I CB -0.821 36.679 38.000 -0.832 0.000 1.035 153 I HN 0.267 nan 8.210 nan 0.000 0.392 154 Y N 0.393 120.599 120.300 -0.157 0.000 2.465 154 Y HA -0.179 4.371 4.550 0.001 0.000 0.289 154 Y C 2.600 178.486 175.900 -0.023 0.000 1.150 154 Y CA 0.967 59.002 58.100 -0.108 0.000 1.293 154 Y CB -0.741 37.662 38.460 -0.095 0.000 0.977 154 Y HN 0.111 nan 8.280 nan 0.000 0.556 155 R N -0.216 120.334 120.500 0.083 0.000 2.119 155 R HA -0.018 4.322 4.340 0.001 0.000 0.222 155 R C 1.901 178.240 176.300 0.065 0.000 1.088 155 R CA 0.682 56.822 56.100 0.067 0.000 0.984 155 R CB -0.188 30.132 30.300 0.034 0.000 0.884 155 R HN 0.329 nan 8.270 nan 0.000 0.447 156 L N 0.167 121.420 121.223 0.050 0.000 2.044 156 L HA -0.145 4.196 4.340 0.001 0.000 0.205 156 L C 2.254 179.224 176.870 0.167 0.000 1.075 156 L CA 0.971 55.878 54.840 0.113 0.000 0.747 156 L CB -0.454 41.629 42.059 0.040 0.000 0.903 156 L HN 0.226 nan 8.230 nan 0.000 0.435 157 L N 0.070 121.358 121.223 0.109 0.000 1.978 157 L HA -0.359 3.982 4.340 0.001 0.000 0.218 157 L C 2.959 180.001 176.870 0.287 0.000 1.075 157 L CA 2.093 57.065 54.840 0.220 0.000 0.767 157 L CB -0.719 41.465 42.059 0.207 0.000 0.890 157 L HN 0.204 nan 8.230 nan 0.000 0.434 158 K N 0.156 120.715 120.400 0.265 0.000 2.280 158 K HA -0.122 4.199 4.320 0.001 0.000 0.202 158 K C 1.741 178.266 176.600 -0.125 0.000 1.047 158 K CA 0.889 57.203 56.287 0.044 0.000 0.942 158 K CB -0.356 32.222 32.500 0.130 0.000 0.739 158 K HN 0.347 nan 8.250 nan 0.000 0.457 159 L N -1.171 120.030 121.223 -0.037 0.000 2.529 159 L HA 0.279 4.620 4.340 0.001 0.000 0.223 159 L C 1.224 177.884 176.870 -0.350 0.000 1.113 159 L CA 0.743 55.485 54.840 -0.164 0.000 0.861 159 L CB 0.201 42.205 42.059 -0.092 0.000 1.012 159 L HN 0.312 nan 8.230 nan 0.000 0.461 160 Y N -4.158 116.068 120.300 -0.124 0.000 2.844 160 Y HA 0.067 4.617 4.550 0.001 0.000 0.256 160 Y C 1.878 177.695 175.900 -0.140 0.000 1.134 160 Y CA -0.169 57.857 58.100 -0.124 0.000 1.209 160 Y CB 0.242 38.639 38.460 -0.106 0.000 1.418 160 Y HN -0.100 nan 8.280 nan 0.000 0.459 161 C N 1.163 120.488 119.300 0.042 0.000 2.693 161 C HA 0.218 4.679 4.460 0.001 0.000 0.286 161 C C 2.363 177.109 174.990 -0.406 0.000 1.277 161 C CA -0.135 58.852 59.018 -0.052 0.000 1.705 161 C CB -1.329 26.556 27.740 0.241 0.000 1.879 161 C HN 0.408 nan 8.230 nan 0.000 0.607 162 R N 1.927 122.051 120.500 -0.627 0.000 2.070 162 R HA -0.106 4.234 4.340 0.001 0.000 0.232 162 R C 1.717 177.675 176.300 -0.569 0.000 1.138 162 R CA 1.343 56.823 56.100 -1.034 0.000 0.936 162 R CB -0.085 29.811 30.300 -0.673 0.000 0.839 162 R HN 0.514 nan 8.270 nan 0.000 0.429 163 E N 1.035 121.030 120.200 -0.343 0.000 2.516 163 E HA -0.072 4.278 4.350 0.001 0.000 0.199 163 E C -0.069 176.410 176.600 -0.202 0.000 1.069 163 E CA 0.443 56.712 56.400 -0.218 0.000 0.876 163 E CB 0.163 29.770 29.700 -0.156 0.000 0.843 163 E HN 0.411 nan 8.360 nan 0.000 0.530 164 Q N 0.413 120.029 119.800 -0.306 0.000 2.222 164 Q HA 0.212 4.552 4.340 0.001 0.000 0.252 164 Q C -2.011 173.784 176.000 -0.342 0.000 0.926 164 Q CA -2.245 53.317 55.803 -0.402 0.000 0.899 164 Q CB 0.516 28.726 28.738 -0.879 0.000 1.250 164 Q HN -0.122 nan 8.270 nan 0.000 0.441 165 P HA -0.003 nan 4.420 nan 0.000 0.253 165 P C 0.023 177.358 177.300 0.057 0.000 1.281 165 P CA 0.735 63.821 63.100 -0.023 0.000 0.792 165 P CB -0.328 31.412 31.700 0.065 0.000 1.193 166 Y N -5.561 114.813 120.300 0.124 0.000 2.453 166 Y HA 0.295 4.845 4.550 0.001 0.000 0.247 166 Y C 1.950 177.912 175.900 0.104 0.000 1.124 166 Y CA -0.968 57.191 58.100 0.098 0.000 1.243 166 Y CB -1.108 37.443 38.460 0.153 0.000 1.213 166 Y HN -0.244 nan 8.280 nan 0.000 0.523 167 Y N 2.020 122.201 120.300 -0.198 0.000 2.069 167 Y HA -0.314 4.236 4.550 0.001 0.000 0.278 167 Y C 2.107 178.014 175.900 0.011 0.000 1.175 167 Y CA 2.009 60.061 58.100 -0.080 0.000 1.134 167 Y CB -0.594 37.776 38.460 -0.150 0.000 0.965 167 Y HN 0.330 nan 8.280 nan 0.000 0.498 168 L N 0.683 121.827 121.223 -0.132 0.000 2.275 168 L HA -0.137 4.203 4.340 0.001 0.000 0.215 168 L C 1.883 178.655 176.870 -0.163 0.000 1.119 168 L CA 1.573 56.280 54.840 -0.223 0.000 0.790 168 L CB -0.751 41.238 42.059 -0.117 0.000 0.919 168 L HN 0.232 nan 8.230 nan 0.000 0.443 169 N N -0.754 117.855 118.700 -0.151 0.000 2.250 169 N HA -0.062 4.678 4.740 0.001 0.000 0.181 169 N C 1.800 177.186 175.510 -0.207 0.000 1.017 169 N CA 1.195 54.039 53.050 -0.342 0.000 0.866 169 N CB -0.038 38.001 38.487 -0.747 0.000 0.985 169 N HN 0.356 nan 8.380 nan 0.000 0.429 170 L N 1.453 122.698 121.223 0.036 0.000 1.955 170 L HA -0.187 4.154 4.340 0.001 0.000 0.213 170 L C 2.344 179.483 176.870 0.448 0.000 1.072 170 L CA 1.190 56.227 54.840 0.328 0.000 0.755 170 L CB -0.690 41.627 42.059 0.431 0.000 0.888 170 L HN 0.103 nan 8.230 nan 0.000 0.432 171 I N -0.078 120.609 120.570 0.195 0.000 2.087 171 I HA -0.362 3.808 4.170 0.001 0.000 0.240 171 I C 2.323 178.563 176.117 0.205 0.000 1.054 171 I CA 1.886 63.292 61.300 0.177 0.000 1.311 171 I CB -0.775 37.118 38.000 -0.178 0.000 1.024 171 I HN 0.407 nan 8.210 nan 0.000 0.402 172 E N 0.317 120.551 120.200 0.056 0.000 2.338 172 E HA -0.198 4.152 4.350 0.001 0.000 0.197 172 E C 1.982 178.662 176.600 0.133 0.000 1.007 172 E CA 0.593 57.025 56.400 0.052 0.000 0.849 172 E CB 0.014 29.699 29.700 -0.024 0.000 0.774 172 E HN 0.326 nan 8.360 nan 0.000 0.506 173 L N -0.580 120.754 121.223 0.186 0.000 2.162 173 L HA 0.019 4.359 4.340 0.001 0.000 0.205 173 L C 1.520 178.496 176.870 0.176 0.000 1.086 173 L CA 1.403 56.356 54.840 0.189 0.000 0.778 173 L CB -0.230 41.933 42.059 0.172 0.000 0.928 173 L HN -0.028 nan 8.230 nan 0.000 0.446 174 F N -0.340 119.758 119.950 0.247 0.000 2.098 174 F HA -0.122 4.405 4.527 0.001 0.000 0.294 174 F C 2.248 178.238 175.800 0.318 0.000 1.107 174 F CA 1.684 59.853 58.000 0.283 0.000 1.234 174 F CB -0.739 38.419 39.000 0.263 0.000 1.002 174 F HN -0.053 nan 8.300 nan 0.000 0.472 175 L N -0.549 120.967 121.223 0.490 0.000 2.013 175 L HA -0.260 4.081 4.340 0.001 0.000 0.212 175 L C 2.508 179.537 176.870 0.265 0.000 1.073 175 L CA 1.387 56.413 54.840 0.310 0.000 0.753 175 L CB -0.761 41.366 42.059 0.113 0.000 0.890 175 L HN 0.190 nan 8.230 nan 0.000 0.432 176 Q N -0.392 119.538 119.800 0.217 0.000 2.378 176 Q HA -0.117 4.223 4.340 0.001 0.000 0.205 176 Q C 2.409 178.538 176.000 0.216 0.000 0.954 176 Q CA 1.427 57.347 55.803 0.195 0.000 0.901 176 Q CB 0.127 28.940 28.738 0.125 0.000 0.981 176 Q HN 0.628 nan 8.270 nan 0.000 0.483 177 S N -0.810 115.048 115.700 0.264 0.000 2.345 177 S HA -0.072 4.398 4.470 0.001 0.000 0.219 177 S C 2.127 176.940 174.600 0.355 0.000 1.031 177 S CA 1.252 59.629 58.200 0.295 0.000 0.984 177 S CB -0.193 63.202 63.200 0.324 0.000 0.874 177 S HN 0.197 nan 8.310 nan 0.000 0.451 178 S N 1.180 117.152 115.700 0.453 0.000 2.359 178 S HA -0.170 4.300 4.470 0.001 0.000 0.222 178 S C 1.572 176.398 174.600 0.376 0.000 1.038 178 S CA 1.746 60.297 58.200 0.585 0.000 1.051 178 S CB -1.036 62.482 63.200 0.530 0.000 0.944 178 S HN 0.704 nan 8.310 nan 0.000 0.433 179 Y N 2.124 122.545 120.300 0.202 0.000 2.241 179 Y HA -0.264 4.286 4.550 0.001 0.000 0.286 179 Y C 2.312 178.250 175.900 0.062 0.000 1.166 179 Y CA 1.801 59.968 58.100 0.112 0.000 1.203 179 Y CB -0.437 38.065 38.460 0.071 0.000 0.977 179 Y HN 0.307 nan 8.280 nan 0.000 0.529 180 Q N -0.934 118.859 119.800 -0.013 0.000 2.049 180 Q HA -0.118 4.222 4.340 0.001 0.000 0.198 180 Q C 2.197 178.178 176.000 -0.030 0.000 0.971 180 Q CA 2.169 57.912 55.803 -0.100 0.000 0.833 180 Q CB -0.195 28.363 28.738 -0.301 0.000 0.896 180 Q HN 0.438 nan 8.270 nan 0.000 0.434 181 T N 1.091 115.623 114.554 -0.037 0.000 2.607 181 T HA -0.234 4.116 4.350 0.001 0.000 0.267 181 T C 1.509 176.059 174.700 -0.251 0.000 1.049 181 T CA 1.671 63.629 62.100 -0.237 0.000 1.162 181 T CB -0.407 67.993 68.868 -0.779 0.000 0.863 181 T HN 0.318 nan 8.240 nan 0.000 0.424 182 E N 0.094 120.183 120.200 -0.185 0.000 2.147 182 E HA -0.150 4.201 4.350 0.001 0.000 0.199 182 E C 2.103 178.587 176.600 -0.194 0.000 1.005 182 E CA 0.932 57.256 56.400 -0.126 0.000 0.810 182 E CB -0.185 29.527 29.700 0.020 0.000 0.736 182 E HN 0.329 nan 8.360 nan 0.000 0.460 183 I N 0.151 120.528 120.570 -0.322 0.000 2.202 183 I HA -0.120 4.050 4.170 0.001 0.000 0.242 183 I C 2.492 178.467 176.117 -0.237 0.000 1.091 183 I CA 1.427 62.504 61.300 -0.372 0.000 1.368 183 I CB -1.746 35.886 38.000 -0.612 0.000 1.058 183 I HN 0.111 nan 8.210 nan 0.000 0.410 184 G N 0.146 108.871 108.800 -0.125 0.000 2.446 184 G HA2 -0.347 3.614 3.960 0.001 0.000 0.217 184 G HA3 -0.347 3.614 3.960 0.001 0.000 0.217 184 G C 1.686 176.555 174.900 -0.052 0.000 1.168 184 G CA 1.713 46.809 45.100 -0.006 0.000 0.771 184 G HN 0.496 nan 8.290 nan 0.000 0.551 185 Q N -0.095 119.645 119.800 -0.099 0.000 2.096 185 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 185 Q C 2.607 178.572 176.000 -0.060 0.000 0.982 185 Q CA 2.394 58.145 55.803 -0.087 0.000 0.850 185 Q CB -1.673 26.990 28.738 -0.124 0.000 0.901 185 Q HN 0.486 nan 8.270 nan 0.000 0.422 186 T N 1.315 115.823 114.554 -0.077 0.000 2.699 186 T HA -0.125 4.225 4.350 0.001 0.000 0.268 186 T C 1.915 176.592 174.700 -0.039 0.000 1.036 186 T CA 1.331 63.397 62.100 -0.058 0.000 1.147 186 T CB -0.313 68.506 68.868 -0.082 0.000 0.862 186 T HN 0.432 nan 8.240 nan 0.000 0.446 187 L N 0.643 121.836 121.223 -0.050 0.000 1.994 187 L HA -0.148 4.192 4.340 0.001 0.000 0.208 187 L C 2.520 179.406 176.870 0.026 0.000 1.071 187 L CA 1.888 56.719 54.840 -0.016 0.000 0.745 187 L CB -0.826 41.220 42.059 -0.021 0.000 0.892 187 L HN 0.268 nan 8.230 nan 0.000 0.431 188 D N 0.151 120.565 120.400 0.023 0.000 2.212 188 D HA -0.236 4.404 4.640 0.001 0.000 0.197 188 D C 2.272 178.605 176.300 0.055 0.000 1.004 188 D CA 1.609 55.635 54.000 0.043 0.000 0.864 188 D CB -0.379 40.434 40.800 0.021 0.000 1.027 188 D HN 0.159 nan 8.370 nan 0.000 0.455 189 L N 0.098 121.339 121.223 0.030 0.000 2.137 189 L HA -0.215 4.126 4.340 0.001 0.000 0.213 189 L C 2.706 179.603 176.870 0.044 0.000 1.085 189 L CA 0.672 55.531 54.840 0.031 0.000 0.760 189 L CB -0.501 41.563 42.059 0.009 0.000 0.893 189 L HN 0.221 nan 8.230 nan 0.000 0.434 190 L N -0.660 120.587 121.223 0.040 0.000 2.141 190 L HA -0.141 4.199 4.340 0.001 0.000 0.209 190 L C 2.154 179.069 176.870 0.076 0.000 1.094 190 L CA 1.386 56.252 54.840 0.043 0.000 0.763 190 L CB -0.389 41.686 42.059 0.027 0.000 0.908 190 L HN 0.318 nan 8.230 nan 0.000 0.437 191 T N -1.034 113.588 114.554 0.114 0.000 3.081 191 T HA 0.216 4.566 4.350 0.001 0.000 0.250 191 T C 0.667 175.534 174.700 0.278 0.000 1.100 191 T CA 0.545 62.762 62.100 0.194 0.000 1.038 191 T CB 0.248 69.256 68.868 0.234 0.000 0.962 191 T HN 0.266 nan 8.240 nan 0.000 0.516 192 A N 2.981 125.920 122.820 0.197 0.000 3.317 192 A HA 0.519 4.839 4.320 0.001 0.000 0.307 192 A C -2.876 174.773 177.584 0.108 0.000 1.003 192 A CA -1.342 50.819 52.037 0.207 0.000 0.882 192 A CB 0.531 19.656 19.000 0.209 0.000 1.136 192 A HN 0.063 nan 8.150 nan 0.000 0.488 193 P HA 0.117 nan 4.420 nan 0.000 0.276 193 P C -0.221 177.097 177.300 0.031 0.000 1.243 193 P CA 0.106 63.232 63.100 0.043 0.000 0.768 193 P CB 0.549 32.268 31.700 0.031 0.000 0.856 194 Q N 1.788 121.598 119.800 0.017 0.000 2.368 194 Q HA 0.099 4.439 4.340 0.001 0.000 0.331 194 Q C 1.194 177.194 176.000 -0.001 0.000 1.086 194 Q CA 1.287 57.093 55.803 0.004 0.000 1.031 194 Q CB -0.302 28.434 28.738 -0.003 0.000 1.125 194 Q HN 0.846 nan 8.270 nan 0.000 0.389 195 G N 3.726 112.520 108.800 -0.009 0.000 2.393 195 G HA2 -0.281 3.680 3.960 0.001 0.000 0.299 195 G HA3 -0.281 3.680 3.960 0.001 0.000 0.299 195 G C -0.476 174.419 174.900 -0.008 0.000 0.990 195 G CA 0.250 45.343 45.100 -0.012 0.000 1.118 195 G HN 0.694 nan 8.290 nan 0.000 0.513 196 N N -0.460 118.238 118.700 -0.003 0.000 2.558 196 N HA 0.222 4.962 4.740 0.001 0.000 0.285 196 N C 0.045 175.546 175.510 -0.016 0.000 1.112 196 N CA -0.617 52.429 53.050 -0.007 0.000 0.857 196 N CB 2.129 40.614 38.487 -0.002 0.000 1.376 196 N HN 0.020 nan 8.380 nan 0.000 0.526 197 V N 1.723 121.622 119.914 -0.025 0.000 2.546 197 V HA -0.037 4.084 4.120 0.001 0.000 0.279 197 V C 0.799 176.838 176.094 -0.091 0.000 0.968 197 V CA 1.254 63.528 62.300 -0.044 0.000 1.157 197 V CB -0.794 31.004 31.823 -0.041 0.000 0.938 197 V HN 0.747 nan 8.190 nan 0.000 0.464 198 D N 5.494 125.795 120.400 -0.166 0.000 2.749 198 D HA 0.529 5.169 4.640 0.001 0.000 0.338 198 D C 0.696 176.535 176.300 -0.768 0.000 1.236 198 D CA -0.386 53.412 54.000 -0.336 0.000 0.845 198 D CB 0.461 41.109 40.800 -0.254 0.000 1.080 198 D HN 0.516 nan 8.370 nan 0.000 0.497 199 L N -0.263 120.681 121.223 -0.465 0.000 2.354 199 L HA 0.030 4.370 4.340 0.001 0.000 0.212 199 L C 2.694 179.424 176.870 -0.233 0.000 1.091 199 L CA 0.387 54.960 54.840 -0.446 0.000 0.828 199 L CB -0.272 41.714 42.059 -0.123 0.000 0.973 199 L HN 0.361 nan 8.230 nan 0.000 0.461 200 V N 1.357 121.186 119.914 -0.142 0.000 2.278 200 V HA -0.303 3.817 4.120 0.001 0.000 0.251 200 V C 2.309 178.375 176.094 -0.046 0.000 1.062 200 V CA 2.362 64.627 62.300 -0.058 0.000 1.038 200 V CB -1.019 30.777 31.823 -0.045 0.000 0.646 200 V HN 0.621 nan 8.190 nan 0.000 0.447 201 R N -0.764 119.675 120.500 -0.101 0.000 2.320 201 R HA 0.170 4.511 4.340 0.001 0.000 0.211 201 R C 0.565 177.013 176.300 0.246 0.000 0.931 201 R CA 0.166 56.288 56.100 0.037 0.000 1.071 201 R CB -0.345 29.977 30.300 0.037 0.000 1.025 201 R HN 0.332 nan 8.270 nan 0.000 0.495 202 F N 1.864 121.838 119.950 0.040 0.000 2.871 202 F HA 0.258 4.785 4.527 0.001 0.000 0.317 202 F C 0.766 176.574 175.800 0.013 0.000 1.193 202 F CA -1.073 56.943 58.000 0.026 0.000 1.311 202 F CB -0.641 38.346 39.000 -0.021 0.000 1.380 202 F HN -0.063 nan 8.300 nan 0.000 0.557 203 T N -0.643 114.041 114.554 0.216 0.000 2.788 203 T HA 0.088 4.438 4.350 0.001 0.000 0.280 203 T C 1.512 176.295 174.700 0.138 0.000 0.984 203 T CA -0.160 62.019 62.100 0.132 0.000 0.972 203 T CB 1.115 70.046 68.868 0.105 0.000 1.039 203 T HN 0.304 nan 8.240 nan 0.000 0.530 204 E N 0.363 120.632 120.200 0.114 0.000 2.140 204 E HA 0.009 4.360 4.350 0.001 0.000 0.191 204 E C 2.007 178.721 176.600 0.190 0.000 0.973 204 E CA 0.583 57.078 56.400 0.159 0.000 0.829 204 E CB 0.010 29.781 29.700 0.119 0.000 0.781 204 E HN 0.371 nan 8.360 nan 0.000 0.466 205 K N 1.102 121.584 120.400 0.137 0.000 2.059 205 K HA -0.203 4.117 4.320 0.001 0.000 0.212 205 K C 2.109 178.791 176.600 0.137 0.000 1.050 205 K CA 1.430 57.790 56.287 0.123 0.000 0.927 205 K CB -0.535 32.022 32.500 0.096 0.000 0.714 205 K HN -0.036 nan 8.250 nan 0.000 0.447 206 R N -0.058 120.533 120.500 0.151 0.000 2.070 206 R HA -0.148 4.192 4.340 0.001 0.000 0.233 206 R C 2.318 178.720 176.300 0.170 0.000 1.137 206 R CA 1.567 57.760 56.100 0.154 0.000 0.945 206 R CB -1.233 29.168 30.300 0.169 0.000 0.845 206 R HN 0.323 nan 8.270 nan 0.000 0.430 207 Y N 1.387 121.739 120.300 0.086 0.000 2.165 207 Y HA -0.204 4.346 4.550 0.001 0.000 0.286 207 Y C 1.687 177.644 175.900 0.096 0.000 1.155 207 Y CA 2.085 60.231 58.100 0.076 0.000 1.164 207 Y CB -0.093 38.405 38.460 0.064 0.000 0.978 207 Y HN 0.064 nan 8.280 nan 0.000 0.513 208 K N -0.091 120.331 120.400 0.035 0.000 1.985 208 K HA -0.165 4.155 4.320 0.001 0.000 0.210 208 K C 2.275 178.855 176.600 -0.033 0.000 1.047 208 K CA 1.977 58.238 56.287 -0.043 0.000 0.932 208 K CB -0.416 32.133 32.500 0.083 0.000 0.716 208 K HN 0.454 nan 8.250 nan 0.000 0.439 209 S N 1.638 117.383 115.700 0.074 0.000 2.370 209 S HA -0.150 4.320 4.470 0.001 0.000 0.226 209 S C 2.109 176.850 174.600 0.234 0.000 1.033 209 S CA 1.148 59.463 58.200 0.191 0.000 1.011 209 S CB -0.675 62.659 63.200 0.224 0.000 0.852 209 S HN 0.202 nan 8.310 nan 0.000 0.457 210 I N 2.335 122.962 120.570 0.096 0.000 2.163 210 I HA -0.185 3.985 4.170 0.001 0.000 0.243 210 I C 2.712 178.851 176.117 0.037 0.000 1.085 210 I CA 1.653 62.995 61.300 0.070 0.000 1.347 210 I CB -0.800 37.214 38.000 0.024 0.000 1.044 210 I HN 0.360 nan 8.210 nan 0.000 0.408 211 V N -1.016 118.822 119.914 -0.126 0.000 2.453 211 V HA -0.201 3.920 4.120 0.001 0.000 0.247 211 V C 2.455 178.545 176.094 -0.007 0.000 1.048 211 V CA 1.632 63.857 62.300 -0.125 0.000 1.049 211 V CB -0.917 30.698 31.823 -0.347 0.000 0.672 211 V HN 0.362 nan 8.190 nan 0.000 0.457 212 K N -0.675 119.707 120.400 -0.029 0.000 2.103 212 K HA -0.197 4.123 4.320 0.001 0.000 0.207 212 K C 1.987 178.594 176.600 0.012 0.000 1.048 212 K CA 2.334 58.562 56.287 -0.098 0.000 0.930 212 K CB -0.328 32.059 32.500 -0.187 0.000 0.716 212 K HN 0.637 nan 8.250 nan 0.000 0.444 213 Y N 0.106 120.530 120.300 0.206 0.000 2.389 213 Y HA 0.023 4.574 4.550 0.001 0.000 0.292 213 Y C 1.888 177.868 175.900 0.133 0.000 1.117 213 Y CA 1.062 59.301 58.100 0.232 0.000 1.195 213 Y CB 0.347 38.840 38.460 0.055 0.000 1.076 213 Y HN 0.086 nan 8.280 nan 0.000 0.548 214 K N -2.075 118.449 120.400 0.205 0.000 2.367 214 K HA 0.218 4.539 4.320 0.001 0.000 0.194 214 K C 0.815 177.525 176.600 0.183 0.000 1.027 214 K CA 1.173 57.502 56.287 0.070 0.000 1.075 214 K CB 0.312 32.810 32.500 -0.002 0.000 0.845 214 K HN -0.036 nan 8.250 nan 0.000 0.529 215 T N -0.596 114.125 114.554 0.278 0.000 3.408 215 T HA 0.251 4.602 4.350 0.001 0.000 0.273 215 T C 1.727 176.607 174.700 0.300 0.000 0.983 215 T CA 0.275 62.592 62.100 0.361 0.000 1.087 215 T CB -0.044 68.981 68.868 0.262 0.000 1.170 215 T HN 0.205 nan 8.240 nan 0.000 0.456 216 A N 1.042 123.991 122.820 0.214 0.000 1.908 216 A HA 0.006 4.326 4.320 0.001 0.000 0.218 216 A C 1.864 179.540 177.584 0.154 0.000 1.181 216 A CA 1.624 53.752 52.037 0.153 0.000 0.627 216 A CB -1.005 17.969 19.000 -0.043 0.000 0.818 216 A HN 0.407 nan 8.150 nan 0.000 0.445 217 F N -0.913 119.131 119.950 0.157 0.000 2.075 217 F HA -0.177 4.350 4.527 0.001 0.000 0.297 217 F C 2.356 178.330 175.800 0.290 0.000 1.113 217 F CA 2.125 60.236 58.000 0.186 0.000 1.218 217 F CB -0.737 38.339 39.000 0.127 0.000 0.984 217 F HN 0.560 nan 8.300 nan 0.000 0.472 218 Y N -1.630 118.882 120.300 0.354 0.000 2.517 218 Y HA 0.210 4.761 4.550 0.001 0.000 0.281 218 Y C 1.711 177.698 175.900 0.145 0.000 1.125 218 Y CA 0.542 58.811 58.100 0.281 0.000 1.283 218 Y CB -1.077 37.599 38.460 0.360 0.000 1.042 218 Y HN -0.064 nan 8.280 nan 0.000 0.547 219 S N -1.038 114.285 115.700 -0.628 0.000 2.517 219 S HA 0.210 4.680 4.470 0.001 0.000 0.214 219 S C 0.819 174.935 174.600 -0.806 0.000 0.991 219 S CA 0.187 57.854 58.200 -0.887 0.000 0.906 219 S CB -0.210 62.422 63.200 -0.947 0.000 0.789 219 S HN 0.413 nan 8.310 nan 0.000 0.513 220 F N -1.132 118.717 119.950 -0.168 0.000 2.421 220 F HA 0.338 4.865 4.527 0.001 0.000 0.270 220 F C 1.811 177.609 175.800 -0.004 0.000 0.894 220 F CA -0.648 57.293 58.000 -0.098 0.000 1.128 220 F CB -0.448 38.510 39.000 -0.070 0.000 1.011 220 F HN 0.071 nan 8.300 nan 0.000 0.788 221 Y N 1.168 121.552 120.300 0.139 0.000 2.145 221 Y HA -0.221 4.329 4.550 0.001 0.000 0.286 221 Y C 2.303 178.259 175.900 0.093 0.000 1.145 221 Y CA 1.769 59.938 58.100 0.115 0.000 1.148 221 Y CB -0.614 37.927 38.460 0.134 0.000 0.981 221 Y HN 0.079 nan 8.280 nan 0.000 0.507 222 L N 0.910 122.187 121.223 0.090 0.000 1.990 222 L HA -0.120 4.220 4.340 0.001 0.000 0.213 222 L C -0.859 175.906 176.870 -0.176 0.000 1.072 222 L CA 2.241 57.047 54.840 -0.056 0.000 0.755 222 L CB -1.772 40.301 42.059 0.023 0.000 0.889 222 L HN 0.091 nan 8.230 nan 0.000 0.432 223 P HA -0.158 nan 4.420 nan 0.000 0.214 223 P C 1.959 179.172 177.300 -0.145 0.000 1.163 223 P CA 1.364 64.384 63.100 -0.134 0.000 0.883 223 P CB -0.082 31.517 31.700 -0.169 0.000 0.788 224 I N 0.095 120.557 120.570 -0.180 0.000 2.099 224 I HA -0.240 3.931 4.170 0.001 0.000 0.239 224 I C 2.349 178.302 176.117 -0.275 0.000 1.066 224 I CA 1.365 62.534 61.300 -0.219 0.000 1.324 224 I CB -1.957 35.920 38.000 -0.205 0.000 1.037 224 I HN -0.112 nan 8.210 nan 0.000 0.401 225 A N 0.649 123.216 122.820 -0.421 0.000 1.896 225 A HA -0.298 4.022 4.320 0.001 0.000 0.220 225 A C 2.533 180.051 177.584 -0.111 0.000 1.206 225 A CA 3.017 54.809 52.037 -0.408 0.000 0.647 225 A CB -1.299 17.297 19.000 -0.672 0.000 0.828 225 A HN 0.479 nan 8.150 nan 0.000 0.455 226 A N -0.563 122.241 122.820 -0.027 0.000 1.948 226 A HA 0.075 4.395 4.320 0.001 0.000 0.220 226 A C 2.505 180.138 177.584 0.080 0.000 1.177 226 A CA 2.493 54.603 52.037 0.122 0.000 0.636 226 A CB -1.053 18.002 19.000 0.093 0.000 0.815 226 A HN 1.222 nan 8.150 nan 0.000 0.449 227 A N -0.035 122.781 122.820 -0.008 0.000 1.845 227 A HA -0.136 4.184 4.320 0.001 0.000 0.215 227 A C 2.284 179.835 177.584 -0.055 0.000 1.195 227 A CA 1.933 53.971 52.037 0.002 0.000 0.616 227 A CB -0.672 18.299 19.000 -0.050 0.000 0.832 227 A HN 0.567 nan 8.150 nan 0.000 0.443 228 M N -1.854 117.649 119.600 -0.161 0.000 2.082 228 M HA -0.225 4.255 4.480 0.001 0.000 0.258 228 M C 2.267 178.522 176.300 -0.075 0.000 1.071 228 M CA 2.011 57.181 55.300 -0.216 0.000 1.103 228 M CB -1.114 31.204 32.600 -0.471 0.000 1.307 228 M HN 0.434 nan 8.290 nan 0.000 0.409 229 Y N 0.805 121.142 120.300 0.062 0.000 2.102 229 Y HA -0.211 4.340 4.550 0.001 0.000 0.280 229 Y C 2.563 178.391 175.900 -0.119 0.000 1.178 229 Y CA 1.518 59.665 58.100 0.079 0.000 1.146 229 Y CB -0.845 37.692 38.460 0.128 0.000 0.968 229 Y HN 0.252 nan 8.280 nan 0.000 0.504 230 M N -1.476 118.054 119.600 -0.117 0.000 2.374 230 M HA -0.108 4.373 4.480 0.001 0.000 0.264 230 M C 2.034 178.234 176.300 -0.166 0.000 1.067 230 M CA 1.476 56.487 55.300 -0.483 0.000 1.103 230 M CB -0.377 32.100 32.600 -0.206 0.000 1.402 230 M HN 0.276 nan 8.290 nan 0.000 0.444 231 A N -0.646 122.113 122.820 -0.103 0.000 2.238 231 A HA 0.438 4.758 4.320 0.001 0.000 0.210 231 A C 1.631 179.181 177.584 -0.057 0.000 1.179 231 A CA 0.829 52.772 52.037 -0.156 0.000 0.827 231 A CB -0.190 18.663 19.000 -0.246 0.000 0.856 231 A HN 0.592 nan 8.150 nan 0.000 0.488 232 G N -1.029 107.788 108.800 0.028 0.000 2.179 232 G HA2 -0.171 3.789 3.960 0.001 0.000 0.220 232 G HA3 -0.171 3.789 3.960 0.001 0.000 0.220 232 G C 0.047 175.000 174.900 0.088 0.000 0.990 232 G CA 0.053 45.205 45.100 0.087 0.000 0.646 232 G HN 0.390 nan 8.290 nan 0.000 0.517 233 I N 2.785 123.381 120.570 0.043 0.000 2.212 233 I HA 0.256 4.426 4.170 0.001 0.000 0.285 233 I C 0.371 176.564 176.117 0.126 0.000 1.116 233 I CA -0.428 60.885 61.300 0.022 0.000 1.644 233 I CB 0.646 38.585 38.000 -0.103 0.000 1.485 233 I HN -0.003 nan 8.210 nan 0.000 0.728 234 D N 2.924 123.472 120.400 0.246 0.000 2.323 234 D HA 0.068 4.709 4.640 0.001 0.000 0.239 234 D C 1.257 177.751 176.300 0.323 0.000 1.129 234 D CA 0.113 54.352 54.000 0.399 0.000 0.865 234 D CB 0.156 41.192 40.800 0.394 0.000 0.913 234 D HN 0.500 nan 8.370 nan 0.000 0.517 235 G N 1.514 110.475 108.800 0.268 0.000 2.614 235 G HA2 0.081 4.042 3.960 0.001 0.000 0.239 235 G HA3 0.081 4.042 3.960 0.001 0.000 0.239 235 G C 1.060 176.115 174.900 0.259 0.000 1.240 235 G CA -0.197 45.028 45.100 0.209 0.000 0.842 235 G HN 0.149 nan 8.290 nan 0.000 0.584 236 E N 0.063 120.365 120.200 0.170 0.000 2.099 236 E HA 0.037 4.387 4.350 0.001 0.000 0.191 236 E C 2.035 178.726 176.600 0.151 0.000 0.962 236 E CA 0.511 57.007 56.400 0.159 0.000 0.826 236 E CB -0.092 29.674 29.700 0.110 0.000 0.788 236 E HN 0.372 nan 8.360 nan 0.000 0.461 237 K N 0.539 121.006 120.400 0.112 0.000 2.057 237 K HA -0.171 4.149 4.320 0.001 0.000 0.207 237 K C 1.889 178.541 176.600 0.088 0.000 1.049 237 K CA 1.736 58.076 56.287 0.088 0.000 0.931 237 K CB -0.020 32.522 32.500 0.070 0.000 0.714 237 K HN 0.122 nan 8.250 nan 0.000 0.440 238 E N -0.259 119.991 120.200 0.083 0.000 2.012 238 E HA -0.190 4.160 4.350 0.001 0.000 0.197 238 E C 2.064 178.682 176.600 0.030 0.000 1.007 238 E CA 1.377 57.798 56.400 0.035 0.000 0.816 238 E CB -0.374 29.316 29.700 -0.016 0.000 0.762 238 E HN 0.360 nan 8.360 nan 0.000 0.451 239 H N -0.426 118.673 119.070 0.048 0.000 2.390 239 H HA -0.094 4.463 4.556 0.001 0.000 0.298 239 H C 1.955 177.369 175.328 0.143 0.000 1.106 239 H CA 1.487 57.597 56.048 0.103 0.000 1.297 239 H CB -0.136 29.694 29.762 0.113 0.000 1.375 239 H HN 0.233 nan 8.280 nan 0.000 0.509 240 A N 1.003 123.930 122.820 0.179 0.000 2.015 240 A HA -0.157 4.164 4.320 0.001 0.000 0.219 240 A C 2.258 179.818 177.584 -0.040 0.000 1.163 240 A CA 1.160 53.232 52.037 0.058 0.000 0.646 240 A CB -0.147 18.873 19.000 0.033 0.000 0.806 240 A HN 0.359 nan 8.150 nan 0.000 0.448 241 N N 0.783 119.474 118.700 -0.014 0.000 2.039 241 N HA -0.103 4.638 4.740 0.001 0.000 0.193 241 N C 1.985 177.428 175.510 -0.113 0.000 1.044 241 N CA 1.810 54.813 53.050 -0.077 0.000 0.847 241 N CB -0.750 37.768 38.487 0.051 0.000 1.030 241 N HN 0.399 nan 8.380 nan 0.000 0.422 242 A N 1.153 124.005 122.820 0.053 0.000 1.917 242 A HA -0.201 4.119 4.320 0.001 0.000 0.219 242 A C 2.172 179.840 177.584 0.140 0.000 1.182 242 A CA 1.660 53.816 52.037 0.198 0.000 0.633 242 A CB -0.550 18.594 19.000 0.241 0.000 0.819 242 A HN 0.301 nan 8.150 nan 0.000 0.448 243 K N -0.726 119.767 120.400 0.155 0.000 2.057 243 K HA -0.212 4.108 4.320 0.001 0.000 0.207 243 K C 2.212 178.726 176.600 -0.144 0.000 1.049 243 K CA 1.638 57.968 56.287 0.072 0.000 0.931 243 K CB -0.105 32.351 32.500 -0.073 0.000 0.714 243 K HN 0.243 nan 8.250 nan 0.000 0.440 244 K N 1.444 121.681 120.400 -0.271 0.000 2.044 244 K HA -0.140 4.180 4.320 0.001 0.000 0.210 244 K C 1.734 178.128 176.600 -0.344 0.000 1.049 244 K CA 1.565 57.598 56.287 -0.424 0.000 0.927 244 K CB -0.461 31.501 32.500 -0.897 0.000 0.713 244 K HN 0.180 nan 8.250 nan 0.000 0.443 245 I N 0.072 120.430 120.570 -0.353 0.000 2.086 245 I HA -0.267 3.904 4.170 0.001 0.000 0.233 245 I C 2.217 178.225 176.117 -0.182 0.000 1.060 245 I CA 1.073 62.185 61.300 -0.313 0.000 1.326 245 I CB -0.414 37.230 38.000 -0.593 0.000 1.067 245 I HN 0.019 nan 8.210 nan 0.000 0.398 246 L N 0.405 121.591 121.223 -0.062 0.000 2.103 246 L HA -0.289 4.051 4.340 0.001 0.000 0.215 246 L C 2.535 179.356 176.870 -0.082 0.000 1.080 246 L CA 1.335 56.195 54.840 0.033 0.000 0.764 246 L CB -0.747 41.455 42.059 0.238 0.000 0.890 246 L HN 0.332 nan 8.230 nan 0.000 0.435 247 L N -0.831 120.317 121.223 -0.125 0.000 2.005 247 L HA -0.174 4.166 4.340 0.001 0.000 0.207 247 L C 2.741 179.517 176.870 -0.157 0.000 1.072 247 L CA 1.484 56.201 54.840 -0.204 0.000 0.744 247 L CB -0.809 41.059 42.059 -0.319 0.000 0.895 247 L HN 0.349 nan 8.230 nan 0.000 0.433 248 E N -0.196 119.930 120.200 -0.123 0.000 2.160 248 E HA -0.237 4.114 4.350 0.001 0.000 0.195 248 E C 2.197 178.771 176.600 -0.044 0.000 0.991 248 E CA 1.134 57.509 56.400 -0.041 0.000 0.810 248 E CB -0.067 29.645 29.700 0.021 0.000 0.742 248 E HN 0.445 nan 8.360 nan 0.000 0.466 249 M N -0.564 118.930 119.600 -0.178 0.000 2.086 249 M HA -0.138 4.343 4.480 0.001 0.000 0.261 249 M C 2.279 178.343 176.300 -0.394 0.000 1.067 249 M CA 1.808 56.917 55.300 -0.318 0.000 1.116 249 M CB -0.500 31.714 32.600 -0.644 0.000 1.348 249 M HN 0.122 nan 8.290 nan 0.000 0.407 250 G N -0.533 107.981 108.800 -0.478 0.000 2.450 250 G HA2 -0.268 3.692 3.960 0.001 0.000 0.220 250 G HA3 -0.268 3.692 3.960 0.001 0.000 0.220 250 G C 1.266 176.238 174.900 0.119 0.000 1.130 250 G CA 1.216 46.278 45.100 -0.064 0.000 0.760 250 G HN 0.588 nan 8.290 nan 0.000 0.557 251 E N -0.354 119.884 120.200 0.063 0.000 2.047 251 E HA -0.129 4.222 4.350 0.001 0.000 0.191 251 E C 2.050 178.756 176.600 0.178 0.000 0.987 251 E CA 0.848 57.303 56.400 0.092 0.000 0.799 251 E CB -0.318 29.433 29.700 0.086 0.000 0.752 251 E HN 0.386 nan 8.360 nan 0.000 0.449 252 F N 0.803 120.811 119.950 0.096 0.000 2.043 252 F HA -0.269 4.258 4.527 0.001 0.000 0.297 252 F C 1.956 177.793 175.800 0.062 0.000 1.121 252 F CA 1.889 59.947 58.000 0.097 0.000 1.199 252 F CB -0.858 38.106 39.000 -0.060 0.000 0.968 252 F HN 0.129 nan 8.300 nan 0.000 0.478 253 F N 1.319 121.028 119.950 -0.402 0.000 2.115 253 F HA -0.305 4.222 4.527 0.001 0.000 0.300 253 F C 2.598 178.272 175.800 -0.211 0.000 1.092 253 F CA 2.373 60.157 58.000 -0.361 0.000 1.245 253 F CB -0.795 38.310 39.000 0.176 0.000 0.995 253 F HN 0.216 nan 8.300 nan 0.000 0.481 254 Q N 0.741 120.569 119.800 0.046 0.000 2.079 254 Q HA -0.141 4.199 4.340 0.001 0.000 0.200 254 Q C 2.183 178.153 176.000 -0.049 0.000 0.974 254 Q CA 1.961 57.773 55.803 0.016 0.000 0.840 254 Q CB -0.579 28.208 28.738 0.082 0.000 0.898 254 Q HN 0.545 nan 8.270 nan 0.000 0.430 255 I N 1.148 121.693 120.570 -0.041 0.000 2.236 255 I HA -0.371 3.799 4.170 0.001 0.000 0.249 255 I C 2.440 178.422 176.117 -0.225 0.000 1.102 255 I CA 2.162 63.394 61.300 -0.114 0.000 1.365 255 I CB -0.983 36.853 38.000 -0.274 0.000 1.051 255 I HN 0.539 nan 8.210 nan 0.000 0.420 256 Q N 1.217 120.775 119.800 -0.402 0.000 2.079 256 Q HA -0.279 4.062 4.340 0.001 0.000 0.200 256 Q C 1.760 177.583 176.000 -0.297 0.000 0.974 256 Q CA 2.330 57.894 55.803 -0.398 0.000 0.840 256 Q CB -0.342 27.950 28.738 -0.743 0.000 0.898 256 Q HN 0.446 nan 8.270 nan 0.000 0.430 257 D N 0.549 120.756 120.400 -0.322 0.000 2.117 257 D HA -0.179 4.462 4.640 0.001 0.000 0.197 257 D C 1.340 177.588 176.300 -0.086 0.000 0.987 257 D CA 1.573 55.453 54.000 -0.199 0.000 0.829 257 D CB -0.052 40.658 40.800 -0.151 0.000 0.961 257 D HN 0.327 nan 8.370 nan 0.000 0.460 258 D N -0.778 119.595 120.400 -0.044 0.000 2.106 258 D HA -0.218 4.422 4.640 0.001 0.000 0.191 258 D C 1.704 177.995 176.300 -0.014 0.000 0.997 258 D CA 0.931 54.936 54.000 0.008 0.000 0.834 258 D CB -0.616 40.231 40.800 0.078 0.000 0.956 258 D HN 0.351 nan 8.370 nan 0.000 0.448 259 Y N 1.157 121.321 120.300 -0.227 0.000 2.070 259 Y HA -0.260 4.290 4.550 0.001 0.000 0.280 259 Y C 2.652 178.500 175.900 -0.087 0.000 1.148 259 Y CA 2.506 60.449 58.100 -0.261 0.000 1.125 259 Y CB -0.721 37.155 38.460 -0.973 0.000 0.975 259 Y HN 0.005 nan 8.280 nan 0.000 0.492 260 L N 0.214 121.482 121.223 0.074 0.000 2.081 260 L HA -0.244 4.096 4.340 0.001 0.000 0.212 260 L C 1.993 178.839 176.870 -0.041 0.000 1.080 260 L CA 2.992 57.860 54.840 0.046 0.000 0.754 260 L CB -2.113 nan 42.059 nan 0.000 0.893 260 L HN 0.630 nan 8.230 nan 0.000 0.433 261 D N -1.236 119.127 120.400 -0.063 0.000 2.116 261 D HA -0.228 4.413 4.640 0.001 0.000 0.193 261 D C 1.896 178.112 176.300 -0.140 0.000 0.998 261 D CA 2.012 55.966 54.000 -0.077 0.000 0.836 261 D CB -0.035 40.733 40.800 -0.052 0.000 0.951 261 D HN 0.422 nan 8.370 nan 0.000 0.449 262 L N -0.772 120.312 121.223 -0.231 0.000 2.115 262 L HA 0.242 4.582 4.340 0.001 0.000 0.200 262 L C 0.707 177.253 176.870 -0.539 0.000 1.094 262 L CA 1.265 55.830 54.840 -0.460 0.000 0.769 262 L CB -0.830 40.792 42.059 -0.729 0.000 0.931 262 L HN 0.075 nan 8.230 nan 0.000 0.455 263 F N 0.844 120.551 119.950 -0.404 0.000 2.871 263 F HA 0.550 5.077 4.527 0.001 0.000 0.317 263 F C 0.789 176.494 175.800 -0.158 0.000 1.193 263 F CA -0.099 57.677 58.000 -0.374 0.000 1.311 263 F CB -0.563 37.958 39.000 -0.799 0.000 1.380 263 F HN 0.123 nan 8.300 nan 0.000 0.557 264 G N -0.476 108.333 108.800 0.015 0.000 2.682 264 G HA2 0.218 4.178 3.960 0.001 0.000 0.300 264 G HA3 0.218 4.178 3.960 0.001 0.000 0.300 264 G C -1.679 173.239 174.900 0.029 0.000 1.391 264 G CA -0.710 44.429 45.100 0.065 0.000 0.990 264 G HN -0.020 nan 8.290 nan 0.000 0.501 265 D N 3.061 123.488 120.400 0.044 0.000 2.402 265 D HA 0.074 4.715 4.640 0.001 0.000 0.268 265 D C -0.661 175.645 176.300 0.010 0.000 1.294 265 D CA -1.726 52.290 54.000 0.026 0.000 0.945 265 D CB 1.646 42.466 40.800 0.033 0.000 1.112 265 D HN 0.033 nan 8.370 nan 0.000 0.517 266 P HA -0.212 nan 4.420 nan 0.000 0.217 266 P C 1.175 178.473 177.300 -0.004 0.000 1.151 266 P CA 1.239 64.334 63.100 -0.008 0.000 0.849 266 P CB -0.062 31.630 31.700 -0.014 0.000 0.787 267 S N -1.619 114.081 115.700 0.000 0.000 2.507 267 S HA -0.031 4.439 4.470 0.001 0.000 0.235 267 S C 1.904 176.505 174.600 0.002 0.000 0.988 267 S CA 0.647 58.848 58.200 0.001 0.000 0.944 267 S CB -1.081 62.121 63.200 0.004 0.000 0.762 267 S HN 0.059 nan 8.310 nan 0.000 0.526 268 V N 2.178 122.096 119.914 0.006 0.000 3.621 268 V HA 0.094 4.214 4.120 0.001 0.000 0.263 268 V C 2.156 178.250 176.094 0.000 0.000 1.272 268 V CA 1.445 63.749 62.300 0.007 0.000 1.080 268 V CB 0.279 32.112 31.823 0.018 0.000 0.816 268 V HN 0.796 nan 8.190 nan 0.000 0.451 269 T N -3.095 111.458 114.554 -0.002 0.000 3.086 269 T HA 0.212 4.562 4.350 0.001 0.000 0.250 269 T C 1.553 176.246 174.700 -0.012 0.000 1.074 269 T CA 0.628 62.723 62.100 -0.009 0.000 0.988 269 T CB 0.295 69.157 68.868 -0.010 0.000 0.988 269 T HN 0.980 nan 8.240 nan 0.000 0.530 270 G N 2.438 111.231 108.800 -0.012 0.000 2.402 270 G HA2 -0.306 3.655 3.960 0.001 0.000 0.300 270 G HA3 -0.306 3.655 3.960 0.001 0.000 0.300 270 G C -0.104 174.791 174.900 -0.007 0.000 0.987 270 G CA 1.011 46.103 45.100 -0.013 0.000 0.881 270 G HN 1.030 nan 8.290 nan 0.000 0.512 271 K N -1.458 118.938 120.400 -0.006 0.000 2.703 271 K HA 0.477 4.797 4.320 0.001 0.000 0.285 271 K C -1.260 175.334 176.600 -0.010 0.000 1.014 271 K CA -1.181 55.105 56.287 -0.001 0.000 0.858 271 K CB 0.725 33.230 32.500 0.009 0.000 1.467 271 K HN 0.059 nan 8.250 nan 0.000 0.383 272 I N 1.237 121.801 120.570 -0.010 0.000 2.498 272 I HA 0.380 4.551 4.170 0.001 0.000 0.301 272 I C 0.936 177.036 176.117 -0.029 0.000 0.984 272 I CA -0.504 60.781 61.300 -0.025 0.000 1.204 272 I CB 0.963 38.949 38.000 -0.025 0.000 1.362 272 I HN 0.757 nan 8.210 nan 0.000 0.471 273 G N 2.022 110.791 108.800 -0.052 0.000 2.333 273 G HA2 0.427 4.387 3.960 0.001 0.000 0.290 273 G HA3 0.427 4.387 3.960 0.001 0.000 0.290 273 G C 0.457 175.322 174.900 -0.058 0.000 1.150 273 G CA -0.187 44.878 45.100 -0.059 0.000 0.895 273 G HN 0.793 nan 8.290 nan 0.000 0.444 274 T N -0.737 113.792 114.554 -0.042 0.000 3.084 274 T HA 0.137 4.488 4.350 0.001 0.000 0.270 274 T C 0.943 175.606 174.700 -0.062 0.000 1.008 274 T CA -0.074 61.997 62.100 -0.048 0.000 0.900 274 T CB 0.444 69.299 68.868 -0.023 0.000 1.084 274 T HN 0.263 nan 8.240 nan 0.000 0.538 275 D N 1.966 122.338 120.400 -0.047 0.000 2.104 275 D HA -0.037 4.604 4.640 0.001 0.000 0.194 275 D C 1.612 177.854 176.300 -0.096 0.000 0.994 275 D CA 0.932 54.917 54.000 -0.025 0.000 0.830 275 D CB -0.211 40.602 40.800 0.023 0.000 0.959 275 D HN 0.363 nan 8.370 nan 0.000 0.452 276 I N 1.282 121.766 120.570 -0.143 0.000 2.090 276 I HA -0.261 3.910 4.170 0.001 0.000 0.236 276 I C 2.455 178.245 176.117 -0.547 0.000 1.064 276 I CA 1.113 62.161 61.300 -0.420 0.000 1.324 276 I CB -0.820 37.052 38.000 -0.214 0.000 1.044 276 I HN 0.072 nan 8.210 nan 0.000 0.399 277 Q N -0.013 119.616 119.800 -0.285 0.000 2.297 277 Q HA -0.217 4.123 4.340 0.001 0.000 0.208 277 Q C 0.712 176.604 176.000 -0.179 0.000 0.981 277 Q CA 1.575 57.250 55.803 -0.213 0.000 0.876 277 Q CB -0.720 27.940 28.738 -0.130 0.000 0.921 277 Q HN 0.478 nan 8.270 nan 0.000 0.446 278 D N 0.885 121.189 120.400 -0.161 0.000 2.328 278 D HA 0.015 4.656 4.640 0.001 0.000 0.221 278 D C -0.023 176.234 176.300 -0.071 0.000 1.072 278 D CA 0.091 54.039 54.000 -0.087 0.000 0.850 278 D CB -0.376 40.400 40.800 -0.041 0.000 0.922 278 D HN 0.299 nan 8.370 nan 0.000 0.516 279 N N 0.612 119.189 118.700 -0.205 0.000 2.708 279 N HA -0.204 4.537 4.740 0.001 0.000 0.249 279 N C -0.481 175.220 175.510 0.319 0.000 1.097 279 N CA 0.491 53.514 53.050 -0.045 0.000 0.710 279 N CB -0.362 38.170 38.487 0.076 0.000 1.032 279 N HN -0.016 nan 8.380 nan 0.000 0.551 280 K N -0.166 120.321 120.400 0.146 0.000 2.187 280 K HA 0.137 4.458 4.320 0.001 0.000 0.247 280 K C 0.240 176.723 176.600 -0.194 0.000 1.019 280 K CA -0.170 56.167 56.287 0.083 0.000 0.893 280 K CB 0.537 33.058 32.500 0.035 0.000 1.025 280 K HN 0.315 nan 8.250 nan 0.000 0.500 281 C N 2.032 121.082 119.300 -0.416 0.000 2.146 281 C HA 0.327 4.787 4.460 0.001 0.000 0.338 281 C C 0.519 175.313 174.990 -0.327 0.000 1.074 281 C CA -0.226 58.237 59.018 -0.924 0.000 1.527 281 C CB -1.278 26.158 27.740 -0.507 0.000 1.915 281 C HN 0.592 nan 8.230 nan 0.000 0.453 282 S N 2.847 118.334 115.700 -0.355 0.000 2.672 282 S HA 0.294 4.764 4.470 0.001 0.000 0.276 282 S C 0.396 174.740 174.600 -0.427 0.000 1.207 282 S CA -0.502 57.585 58.200 -0.188 0.000 1.002 282 S CB 0.586 63.739 63.200 -0.079 0.000 0.998 282 S HN 0.940 nan 8.310 nan 0.000 0.542 283 W N 2.707 123.605 121.300 -0.670 0.000 2.358 283 W HA -0.127 4.534 4.660 0.001 0.000 0.303 283 W C 1.369 177.591 176.519 -0.495 0.000 1.208 283 W CA 1.301 58.150 57.345 -0.827 0.000 1.274 283 W CB -0.631 28.477 29.460 -0.587 0.000 1.138 283 W HN 0.686 nan 8.180 nan 0.000 0.515 284 L N -0.291 120.709 121.223 -0.373 0.000 1.956 284 L HA -0.307 4.033 4.340 0.001 0.000 0.216 284 L C 2.525 178.997 176.870 -0.662 0.000 1.073 284 L CA 1.967 56.444 54.840 -0.604 0.000 0.762 284 L CB -1.888 39.888 42.059 -0.470 0.000 0.889 284 L HN -0.053 nan 8.230 nan 0.000 0.433 285 V N -0.455 119.216 119.914 -0.405 0.000 2.392 285 V HA -0.246 3.875 4.120 0.001 0.000 0.249 285 V C 2.376 178.302 176.094 -0.280 0.000 1.059 285 V CA 1.901 64.031 62.300 -0.284 0.000 1.051 285 V CB 0.067 31.668 31.823 -0.371 0.000 0.658 285 V HN 0.266 nan 8.190 nan 0.000 0.455 286 V N -0.392 119.289 119.914 -0.390 0.000 2.343 286 V HA -0.239 3.881 4.120 0.001 0.000 0.247 286 V C 2.584 178.430 176.094 -0.412 0.000 1.051 286 V CA 2.079 64.178 62.300 -0.334 0.000 1.036 286 V CB -0.794 30.790 31.823 -0.399 0.000 0.654 286 V HN 0.497 nan 8.190 nan 0.000 0.451 287 Q N -0.481 118.909 119.800 -0.684 0.000 2.046 287 Q HA -0.181 4.159 4.340 0.001 0.000 0.200 287 Q C 2.466 178.215 176.000 -0.419 0.000 0.975 287 Q CA 2.182 57.543 55.803 -0.736 0.000 0.836 287 Q CB -1.294 26.709 28.738 -1.225 0.000 0.896 287 Q HN 0.753 nan 8.270 nan 0.000 0.428 288 C N -0.343 118.741 119.300 -0.360 0.000 2.446 288 C HA 0.000 4.461 4.460 0.001 0.000 0.277 288 C C 2.613 177.573 174.990 -0.050 0.000 1.275 288 C CA 0.296 59.232 59.018 -0.138 0.000 1.727 288 C CB -1.127 26.638 27.740 0.043 0.000 2.010 288 C HN 0.509 nan 8.230 nan 0.000 0.486 289 L N 0.757 121.951 121.223 -0.049 0.000 2.261 289 L HA -0.172 4.168 4.340 0.001 0.000 0.216 289 L C 2.956 179.823 176.870 -0.005 0.000 1.114 289 L CA 1.607 56.464 54.840 0.029 0.000 0.777 289 L CB -0.516 41.575 42.059 0.054 0.000 0.910 289 L HN 0.514 nan 8.230 nan 0.000 0.440 290 Q N -0.144 119.612 119.800 -0.073 0.000 2.020 290 Q HA -0.120 4.221 4.340 0.001 0.000 0.198 290 Q C 1.353 177.323 176.000 -0.050 0.000 0.974 290 Q CA 1.241 57.000 55.803 -0.073 0.000 0.829 290 Q CB 0.104 28.769 28.738 -0.121 0.000 0.894 290 Q HN 0.525 nan 8.270 nan 0.000 0.433 291 R N -0.300 120.167 120.500 -0.055 0.000 2.694 291 R HA 0.501 4.841 4.340 0.001 0.000 0.334 291 R C -0.628 175.670 176.300 -0.003 0.000 1.143 291 R CA -0.166 55.916 56.100 -0.030 0.000 1.073 291 R CB 0.525 30.802 30.300 -0.038 0.000 1.366 291 R HN -0.102 nan 8.270 nan 0.000 0.577 292 A N 1.418 124.248 122.820 0.017 0.000 2.290 292 A HA 0.356 4.677 4.320 0.001 0.000 0.310 292 A C 0.413 178.030 177.584 0.054 0.000 1.202 292 A CA -0.405 51.663 52.037 0.052 0.000 0.837 292 A CB 1.113 20.170 19.000 0.094 0.000 1.139 292 A HN 0.445 nan 8.150 nan 0.000 0.509 293 T N 1.964 116.547 114.554 0.049 0.000 2.748 293 T HA 0.254 4.604 4.350 0.001 0.000 0.304 293 T C -0.983 173.756 174.700 0.066 0.000 1.041 293 T CA -0.682 61.442 62.100 0.040 0.000 1.033 293 T CB 0.390 69.276 68.868 0.032 0.000 0.995 293 T HN 0.417 nan 8.240 nan 0.000 0.536 294 P HA -0.109 nan 4.420 nan 0.000 0.212 294 P C 1.666 179.027 177.300 0.103 0.000 1.178 294 P CA 2.462 65.596 63.100 0.057 0.000 0.915 294 P CB -0.636 31.077 31.700 0.021 0.000 0.788 295 E N -0.080 120.158 120.200 0.063 0.000 2.130 295 E HA -0.269 4.081 4.350 0.001 0.000 0.196 295 E C 2.248 178.881 176.600 0.054 0.000 0.998 295 E CA 2.596 59.027 56.400 0.052 0.000 0.806 295 E CB -2.017 27.701 29.700 0.031 0.000 0.738 295 E HN 0.492 nan 8.360 nan 0.000 0.459 296 Q N -1.248 118.590 119.800 0.063 0.000 2.389 296 Q HA 0.156 4.496 4.340 0.001 0.000 0.204 296 Q C 1.943 177.986 176.000 0.072 0.000 0.944 296 Q CA 1.131 56.965 55.803 0.052 0.000 0.908 296 Q CB -0.874 27.894 28.738 0.051 0.000 1.002 296 Q HN 0.899 nan 8.270 nan 0.000 0.493 297 Y N 0.785 121.078 120.300 -0.010 0.000 2.439 297 Y HA -0.094 4.457 4.550 0.001 0.000 0.292 297 Y C 2.134 178.025 175.900 -0.016 0.000 1.130 297 Y CA 1.827 59.918 58.100 -0.016 0.000 1.254 297 Y CB 0.439 38.887 38.460 -0.020 0.000 1.000 297 Y HN 0.440 nan 8.280 nan 0.000 0.554 298 Q N -0.708 119.045 119.800 -0.079 0.000 2.123 298 Q HA -0.089 4.252 4.340 0.001 0.000 0.193 298 Q C 2.385 178.304 176.000 -0.135 0.000 0.981 298 Q CA 1.228 56.932 55.803 -0.165 0.000 0.833 298 Q CB -0.694 28.022 28.738 -0.035 0.000 0.914 298 Q HN 0.354 nan 8.270 nan 0.000 0.484 299 I N 1.663 122.192 120.570 -0.068 0.000 2.317 299 I HA -0.318 3.853 4.170 0.001 0.000 0.252 299 I C 2.402 178.462 176.117 -0.094 0.000 1.018 299 I CA 1.569 62.831 61.300 -0.065 0.000 1.330 299 I CB -1.001 36.971 38.000 -0.046 0.000 1.014 299 I HN 0.289 nan 8.210 nan 0.000 0.439 300 L N 0.752 121.892 121.223 -0.137 0.000 1.973 300 L HA -0.186 4.155 4.340 0.001 0.000 0.208 300 L C 2.668 179.427 176.870 -0.185 0.000 1.073 300 L CA 2.731 57.471 54.840 -0.166 0.000 0.746 300 L CB -1.237 40.692 42.059 -0.218 0.000 0.891 300 L HN 0.463 nan 8.230 nan 0.000 0.433 301 K N -0.422 119.767 120.400 -0.353 0.000 2.127 301 K HA -0.262 4.059 4.320 0.001 0.000 0.208 301 K C 1.801 178.323 176.600 -0.130 0.000 1.047 301 K CA 2.327 58.430 56.287 -0.306 0.000 0.927 301 K CB -0.255 32.006 32.500 -0.399 0.000 0.716 301 K HN 0.507 nan 8.250 nan 0.000 0.450 302 E N 1.202 121.338 120.200 -0.106 0.000 2.112 302 E HA -0.096 4.255 4.350 0.001 0.000 0.190 302 E C 1.548 178.123 176.600 -0.042 0.000 0.979 302 E CA 1.328 57.691 56.400 -0.062 0.000 0.814 302 E CB -0.510 29.156 29.700 -0.056 0.000 0.762 302 E HN 0.625 nan 8.360 nan 0.000 0.460 303 N N -1.660 117.020 118.700 -0.034 0.000 2.414 303 N HA 0.046 4.786 4.740 0.001 0.000 0.177 303 N C -0.040 175.476 175.510 0.010 0.000 1.062 303 N CA -0.205 52.829 53.050 -0.027 0.000 0.890 303 N CB 0.311 38.770 38.487 -0.046 0.000 1.070 303 N HN 0.374 nan 8.380 nan 0.000 0.454 304 Y N 1.459 121.706 120.300 -0.089 0.000 2.578 304 Y HA 0.180 4.730 4.550 0.001 0.000 0.339 304 Y C 1.618 177.504 175.900 -0.023 0.000 1.231 304 Y CA 1.368 59.440 58.100 -0.046 0.000 1.461 304 Y CB 0.396 38.855 38.460 -0.002 0.000 1.323 304 Y HN 0.381 nan 8.280 nan 0.000 0.590 305 G N 2.718 111.240 108.800 -0.464 0.000 2.234 305 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 305 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 305 G C 0.036 174.836 174.900 -0.166 0.000 0.987 305 G CA 0.278 45.208 45.100 -0.283 0.000 0.625 305 G HN 0.627 nan 8.290 nan 0.000 0.532 306 Q N -0.184 119.533 119.800 -0.138 0.000 2.312 306 Q HA 0.515 4.856 4.340 0.001 0.000 0.236 306 Q C 0.802 176.740 176.000 -0.103 0.000 0.965 306 Q CA -0.075 55.672 55.803 -0.095 0.000 0.894 306 Q CB 1.242 29.938 28.738 -0.070 0.000 1.225 306 Q HN 0.282 nan 8.270 nan 0.000 0.478 307 K N 0.527 120.881 120.400 -0.075 0.000 2.404 307 K HA 0.016 4.336 4.320 0.001 0.000 0.194 307 K C -0.433 176.130 176.600 -0.061 0.000 1.023 307 K CA 0.199 56.445 56.287 -0.068 0.000 1.094 307 K CB 0.422 32.893 32.500 -0.049 0.000 0.841 307 K HN 0.448 nan 8.250 nan 0.000 0.523 308 E N 0.272 120.435 120.200 -0.062 0.000 2.166 308 E HA 0.098 4.448 4.350 0.001 0.000 0.279 308 E C 0.623 177.186 176.600 -0.062 0.000 1.095 308 E CA -0.012 56.355 56.400 -0.054 0.000 0.888 308 E CB 1.176 30.847 29.700 -0.049 0.000 1.041 308 E HN 0.319 nan 8.360 nan 0.000 0.414 309 A N 4.250 127.036 122.820 -0.056 0.000 1.927 309 A HA -0.342 3.978 4.320 0.001 0.000 0.220 309 A C 1.989 179.537 177.584 -0.061 0.000 1.185 309 A CA 2.336 54.338 52.037 -0.059 0.000 0.639 309 A CB -0.449 18.522 19.000 -0.048 0.000 0.820 309 A HN 0.743 nan 8.150 nan 0.000 0.451 310 E N -0.500 119.669 120.200 -0.053 0.000 2.216 310 E HA -0.096 4.254 4.350 0.001 0.000 0.192 310 E C 1.820 178.385 176.600 -0.058 0.000 0.988 310 E CA 1.416 57.785 56.400 -0.051 0.000 0.834 310 E CB -0.191 29.485 29.700 -0.040 0.000 0.772 310 E HN 0.524 nan 8.360 nan 0.000 0.479 311 K N 0.016 120.381 120.400 -0.060 0.000 2.097 311 K HA -0.042 4.278 4.320 0.001 0.000 0.206 311 K C 1.933 178.484 176.600 -0.081 0.000 1.049 311 K CA 1.217 57.465 56.287 -0.064 0.000 0.933 311 K CB -0.062 32.402 32.500 -0.061 0.000 0.717 311 K HN 0.036 nan 8.250 nan 0.000 0.442 312 V N 0.368 120.226 119.914 -0.092 0.000 2.407 312 V HA -0.153 3.967 4.120 0.001 0.000 0.245 312 V C 2.075 178.094 176.094 -0.125 0.000 1.041 312 V CA 1.811 64.042 62.300 -0.116 0.000 1.040 312 V CB -0.274 31.477 31.823 -0.119 0.000 0.671 312 V HN 0.377 nan 8.190 nan 0.000 0.455 313 A N -0.356 122.402 122.820 -0.102 0.000 1.978 313 A HA -0.269 4.052 4.320 0.001 0.000 0.220 313 A C 2.343 179.867 177.584 -0.100 0.000 1.170 313 A CA 2.020 53.999 52.037 -0.098 0.000 0.636 313 A CB -0.561 18.396 19.000 -0.072 0.000 0.810 313 A HN 0.480 nan 8.150 nan 0.000 0.448 314 R N -0.569 119.875 120.500 -0.094 0.000 2.081 314 R HA -0.084 4.257 4.340 0.001 0.000 0.235 314 R C 2.028 178.247 176.300 -0.136 0.000 1.131 314 R CA 1.593 57.638 56.100 -0.091 0.000 0.960 314 R CB -0.385 29.871 30.300 -0.073 0.000 0.856 314 R HN 0.376 nan 8.270 nan 0.000 0.436 315 V N 1.401 121.208 119.914 -0.177 0.000 2.220 315 V HA -0.313 3.807 4.120 0.001 0.000 0.246 315 V C 2.404 178.203 176.094 -0.493 0.000 1.049 315 V CA 2.010 64.122 62.300 -0.313 0.000 1.003 315 V CB -0.636 31.033 31.823 -0.257 0.000 0.634 315 V HN 0.379 nan 8.190 nan 0.000 0.444 316 K N 0.070 120.239 120.400 -0.386 0.000 2.127 316 K HA -0.290 4.030 4.320 0.001 0.000 0.208 316 K C 2.151 178.693 176.600 -0.097 0.000 1.047 316 K CA 1.832 57.949 56.287 -0.284 0.000 0.927 316 K CB -0.359 32.008 32.500 -0.221 0.000 0.716 316 K HN 0.472 nan 8.250 nan 0.000 0.450 317 A N 1.427 124.191 122.820 -0.093 0.000 1.858 317 A HA -0.185 4.135 4.320 0.001 0.000 0.216 317 A C 2.063 179.655 177.584 0.014 0.000 1.190 317 A CA 1.560 53.587 52.037 -0.016 0.000 0.617 317 A CB -0.711 18.270 19.000 -0.031 0.000 0.827 317 A HN 0.409 nan 8.150 nan 0.000 0.443 318 L N -1.321 119.872 121.223 -0.050 0.000 2.079 318 L HA -0.186 4.154 4.340 0.001 0.000 0.210 318 L C 2.215 179.178 176.870 0.155 0.000 1.081 318 L CA 1.904 56.748 54.840 0.007 0.000 0.752 318 L CB -0.883 41.146 42.059 -0.050 0.000 0.896 318 L HN 0.443 nan 8.230 nan 0.000 0.433 319 Y N 1.066 121.401 120.300 0.058 0.000 2.049 319 Y HA -0.235 4.315 4.550 0.001 0.000 0.277 319 Y C 2.635 178.597 175.900 0.102 0.000 1.143 319 Y CA 1.672 59.833 58.100 0.102 0.000 1.115 319 Y CB -1.295 37.306 38.460 0.236 0.000 0.975 319 Y HN 0.376 nan 8.280 nan 0.000 0.487 320 E N 0.095 120.489 120.200 0.323 0.000 2.187 320 E HA -0.244 4.106 4.350 0.001 0.000 0.199 320 E C 1.669 178.343 176.600 0.122 0.000 1.004 320 E CA 1.640 58.159 56.400 0.198 0.000 0.813 320 E CB -0.326 29.485 29.700 0.186 0.000 0.736 320 E HN 0.643 nan 8.360 nan 0.000 0.468 321 E N 0.239 120.505 120.200 0.110 0.000 2.427 321 E HA -0.041 4.309 4.350 0.001 0.000 0.196 321 E C 1.522 178.162 176.600 0.068 0.000 1.028 321 E CA 0.360 56.804 56.400 0.073 0.000 0.864 321 E CB 0.131 29.863 29.700 0.054 0.000 0.813 321 E HN 0.276 nan 8.360 nan 0.000 0.514 322 L N 0.537 121.813 121.223 0.087 0.000 2.640 322 L HA 0.064 4.405 4.340 0.001 0.000 0.230 322 L C -0.123 176.770 176.870 0.038 0.000 1.123 322 L CA -0.045 54.830 54.840 0.059 0.000 0.900 322 L CB 0.400 42.499 42.059 0.067 0.000 1.146 322 L HN -0.024 nan 8.230 nan 0.000 0.484 323 D N -1.145 119.284 120.400 0.048 0.000 3.028 323 D HA -0.223 4.417 4.640 0.001 0.000 0.207 323 D C 1.406 177.722 176.300 0.027 0.000 1.100 323 D CA 0.751 54.773 54.000 0.036 0.000 0.995 323 D CB -1.219 39.600 40.800 0.032 0.000 1.108 323 D HN 0.226 nan 8.370 nan 0.000 0.421 324 L N -0.297 120.930 121.223 0.007 0.000 1.997 324 L HA -0.191 4.149 4.340 0.001 0.000 0.216 324 L C -0.454 176.451 176.870 0.059 0.000 1.074 324 L CA 2.228 57.053 54.840 -0.024 0.000 0.763 324 L CB -1.800 40.184 42.059 -0.125 0.000 0.890 324 L HN 0.142 nan 8.230 nan 0.000 0.434 325 P HA -0.181 nan 4.420 nan 0.000 0.218 325 P C 1.281 178.680 177.300 0.166 0.000 1.146 325 P CA 1.794 64.942 63.100 0.080 0.000 0.813 325 P CB -0.008 31.611 31.700 -0.136 0.000 0.778 326 A N -1.002 121.881 122.820 0.105 0.000 1.975 326 A HA -0.050 4.270 4.320 0.001 0.000 0.215 326 A C 2.170 179.830 177.584 0.127 0.000 1.170 326 A CA 1.006 53.097 52.037 0.089 0.000 0.656 326 A CB -1.350 17.684 19.000 0.057 0.000 0.821 326 A HN 0.025 nan 8.150 nan 0.000 0.449 327 V N -0.810 119.207 119.914 0.172 0.000 2.626 327 V HA -0.206 3.915 4.120 0.001 0.000 0.252 327 V C 2.191 178.566 176.094 0.468 0.000 1.067 327 V CA 1.879 64.322 62.300 0.238 0.000 1.081 327 V CB -0.996 30.916 31.823 0.149 0.000 0.686 327 V HN 0.625 nan 8.190 nan 0.000 0.468 328 F N 0.433 120.585 119.950 0.336 0.000 2.084 328 F HA -0.122 4.405 4.527 0.001 0.000 0.296 328 F C 2.073 177.879 175.800 0.009 0.000 1.111 328 F CA 1.397 59.516 58.000 0.198 0.000 1.224 328 F CB -0.578 38.424 39.000 0.003 0.000 0.991 328 F HN 0.056 nan 8.300 nan 0.000 0.471 329 L N 0.727 121.837 121.223 -0.189 0.000 2.021 329 L HA -0.274 4.066 4.340 0.001 0.000 0.215 329 L C 2.506 179.266 176.870 -0.183 0.000 1.074 329 L CA 1.760 56.431 54.840 -0.282 0.000 0.760 329 L CB -1.524 40.471 42.059 -0.106 0.000 0.889 329 L HN 0.248 nan 8.230 nan 0.000 0.433 330 Q N -1.245 118.534 119.800 -0.034 0.000 1.956 330 Q HA -0.298 4.042 4.340 0.001 0.000 0.208 330 Q C 2.246 178.254 176.000 0.013 0.000 0.998 330 Q CA 2.277 58.089 55.803 0.015 0.000 0.855 330 Q CB -1.039 27.752 28.738 0.089 0.000 0.928 330 Q HN 0.598 nan 8.270 nan 0.000 0.418 331 Y N 1.464 121.735 120.300 -0.049 0.000 2.102 331 Y HA -0.307 4.244 4.550 0.001 0.000 0.280 331 Y C 2.272 178.106 175.900 -0.111 0.000 1.178 331 Y CA 2.565 60.631 58.100 -0.057 0.000 1.146 331 Y CB -0.326 38.092 38.460 -0.069 0.000 0.968 331 Y HN 0.396 nan 8.280 nan 0.000 0.504 332 E N -0.218 119.856 120.200 -0.209 0.000 2.171 332 E HA -0.300 4.051 4.350 0.001 0.000 0.197 332 E C 2.150 178.708 176.600 -0.071 0.000 0.997 332 E CA 1.900 58.186 56.400 -0.190 0.000 0.810 332 E CB -0.122 29.299 29.700 -0.466 0.000 0.738 332 E HN 0.744 nan 8.360 nan 0.000 0.467 333 E N 0.858 120.982 120.200 -0.128 0.000 2.060 333 E HA -0.133 4.217 4.350 0.001 0.000 0.189 333 E C 1.577 178.126 176.600 -0.084 0.000 0.974 333 E CA 1.253 57.600 56.400 -0.088 0.000 0.808 333 E CB -0.826 28.823 29.700 -0.085 0.000 0.768 333 E HN 0.476 nan 8.360 nan 0.000 0.453 334 D N 0.134 120.461 120.400 -0.122 0.000 2.218 334 D HA -0.088 4.552 4.640 0.001 0.000 0.204 334 D C 2.085 178.259 176.300 -0.210 0.000 0.976 334 D CA 1.448 55.371 54.000 -0.127 0.000 0.853 334 D CB 0.059 40.810 40.800 -0.082 0.000 0.939 334 D HN 0.368 nan 8.370 nan 0.000 0.481 335 S N -0.823 114.653 115.700 -0.374 0.000 2.335 335 S HA -0.204 4.266 4.470 0.001 0.000 0.217 335 S C 1.861 176.322 174.600 -0.230 0.000 1.032 335 S CA 0.415 58.382 58.200 -0.390 0.000 0.985 335 S CB -0.610 62.144 63.200 -0.743 0.000 0.896 335 S HN 0.301 nan 8.310 nan 0.000 0.445 336 Y N 2.373 122.352 120.300 -0.535 0.000 2.064 336 Y HA -0.295 4.256 4.550 0.001 0.000 0.262 336 Y C 2.816 178.367 175.900 -0.582 0.000 1.243 336 Y CA 2.334 59.785 58.100 -1.082 0.000 1.096 336 Y CB -1.338 36.569 38.460 -0.921 0.000 0.915 336 Y HN 0.419 nan 8.280 nan 0.000 0.505 337 S N -1.452 114.018 115.700 -0.383 0.000 2.353 337 S HA -0.334 4.136 4.470 0.001 0.000 0.222 337 S C 2.068 176.486 174.600 -0.303 0.000 1.035 337 S CA 1.799 59.787 58.200 -0.352 0.000 1.025 337 S CB -0.944 62.159 63.200 -0.161 0.000 0.902 337 S HN 0.802 nan 8.310 nan 0.000 0.440 338 H N 0.270 119.173 119.070 -0.279 0.000 2.352 338 H HA -0.001 4.556 4.556 0.001 0.000 0.299 338 H C 1.918 177.103 175.328 -0.239 0.000 1.097 338 H CA 2.100 58.021 56.048 -0.213 0.000 1.311 338 H CB -0.497 29.172 29.762 -0.156 0.000 1.377 338 H HN 0.428 nan 8.280 nan 0.000 0.504 339 I N -0.160 120.256 120.570 -0.256 0.000 2.127 339 I HA -0.324 3.847 4.170 0.001 0.000 0.241 339 I C 2.353 178.227 176.117 -0.405 0.000 1.075 339 I CA 1.333 62.443 61.300 -0.316 0.000 1.334 339 I CB -0.267 37.555 38.000 -0.297 0.000 1.040 339 I HN 0.404 nan 8.210 nan 0.000 0.405 340 M N -0.248 119.048 119.600 -0.508 0.000 2.080 340 M HA -0.254 4.226 4.480 0.001 0.000 0.260 340 M C 2.576 178.662 176.300 -0.357 0.000 1.068 340 M CA 2.155 57.173 55.300 -0.471 0.000 1.109 340 M CB -1.395 30.838 32.600 -0.612 0.000 1.342 340 M HN 0.380 nan 8.290 nan 0.000 0.405 341 A N 0.645 123.251 122.820 -0.355 0.000 1.892 341 A HA -0.186 4.135 4.320 0.001 0.000 0.218 341 A C 2.206 179.598 177.584 -0.321 0.000 1.188 341 A CA 1.418 53.270 52.037 -0.309 0.000 0.631 341 A CB -0.901 17.921 19.000 -0.297 0.000 0.822 341 A HN 0.396 nan 8.150 nan 0.000 0.447 342 L N -0.500 120.493 121.223 -0.383 0.000 1.989 342 L HA -0.200 4.141 4.340 0.001 0.000 0.211 342 L C 2.606 179.346 176.870 -0.217 0.000 1.071 342 L CA 2.012 56.690 54.840 -0.270 0.000 0.749 342 L CB -1.182 40.696 42.059 -0.303 0.000 0.890 342 L HN 0.437 nan 8.230 nan 0.000 0.431 343 I N 0.082 120.478 120.570 -0.290 0.000 2.208 343 I HA -0.263 3.907 4.170 0.001 0.000 0.245 343 I C 1.604 177.590 176.117 -0.217 0.000 1.097 343 I CA 1.085 62.203 61.300 -0.304 0.000 1.363 343 I CB -0.184 37.675 38.000 -0.236 0.000 1.051 343 I HN 0.154 nan 8.210 nan 0.000 0.413 344 E N 1.266 121.338 120.200 -0.214 0.000 2.773 344 E HA -0.041 4.309 4.350 0.001 0.000 0.302 344 E C 0.525 176.991 176.600 -0.224 0.000 1.574 344 E CA 0.508 56.796 56.400 -0.187 0.000 1.775 344 E CB -0.729 28.863 29.700 -0.181 0.000 1.413 344 E HN 0.687 nan 8.360 nan 0.000 0.471 345 Q N -1.167 118.480 119.800 -0.255 0.000 1.370 345 Q HA 0.032 4.372 4.340 0.001 0.000 0.143 345 Q C -0.087 175.622 176.000 -0.485 0.000 0.648 345 Q CA -0.001 55.566 55.803 -0.393 0.000 0.641 345 Q CB 0.013 28.431 28.738 -0.534 0.000 1.126 345 Q HN 0.439 nan 8.270 nan 0.000 0.340 346 Y N -1.045 119.142 120.300 -0.189 0.000 2.476 346 Y HA 0.575 5.125 4.550 0.001 0.000 0.261 346 Y C 1.892 177.690 175.900 -0.170 0.000 1.077 346 Y CA 0.425 58.416 58.100 -0.182 0.000 1.240 346 Y CB 0.858 39.175 38.460 -0.238 0.000 1.317 346 Y HN 0.276 nan 8.280 nan 0.000 0.540 347 A N 1.076 123.868 122.820 -0.046 0.000 1.969 347 A HA 0.186 4.506 4.320 0.001 0.000 0.218 347 A C 1.596 179.257 177.584 0.129 0.000 1.169 347 A CA 0.815 52.910 52.037 0.098 0.000 0.635 347 A CB -0.982 18.121 19.000 0.170 0.000 0.810 347 A HN 0.229 nan 8.150 nan 0.000 0.445 348 A N 0.982 123.829 122.820 0.044 0.000 2.546 348 A HA 0.406 4.726 4.320 0.001 0.000 0.243 348 A C -1.615 175.990 177.584 0.035 0.000 1.063 348 A CA -0.243 51.809 52.037 0.025 0.000 0.757 348 A CB -0.153 18.840 19.000 -0.012 0.000 0.991 348 A HN 0.331 nan 8.150 nan 0.000 0.503 349 P HA 0.368 nan 4.420 nan 0.000 0.239 349 P C -0.893 176.412 177.300 0.008 0.000 1.880 349 P CA -0.070 63.037 63.100 0.011 0.000 1.088 349 P CB -0.122 31.578 31.700 -0.001 0.000 1.721 350 L N 1.028 122.274 121.223 0.038 0.000 2.325 350 L HA 0.476 4.816 4.340 0.001 0.000 0.279 350 L C -2.059 174.822 176.870 0.019 0.000 1.054 350 L CA -2.668 52.180 54.840 0.013 0.000 0.804 350 L CB 0.502 42.577 42.059 0.026 0.000 1.200 350 L HN -0.175 nan 8.230 nan 0.000 0.436 351 P HA -0.010 nan 4.420 nan 0.000 0.255 351 P C -2.073 175.223 177.300 -0.008 0.000 1.173 351 P CA -0.671 62.408 63.100 -0.034 0.000 0.780 351 P CB 0.051 31.708 31.700 -0.072 0.000 0.758 352 P HA -0.193 nan 4.420 nan 0.000 0.218 352 P C 0.911 178.263 177.300 0.087 0.000 1.146 352 P CA 1.484 64.655 63.100 0.119 0.000 0.813 352 P CB -0.187 31.544 31.700 0.051 0.000 0.778 353 A N -1.152 121.673 122.820 0.008 0.000 2.268 353 A HA 0.077 4.397 4.320 0.001 0.000 0.221 353 A C 1.863 179.405 177.584 -0.071 0.000 1.287 353 A CA 0.378 52.406 52.037 -0.015 0.000 0.902 353 A CB -1.203 17.786 19.000 -0.019 0.000 0.877 353 A HN 0.115 nan 8.150 nan 0.000 0.487 354 V N -1.857 117.959 119.914 -0.163 0.000 3.125 354 V HA 0.052 4.172 4.120 0.001 0.000 0.249 354 V C 1.650 177.483 176.094 -0.436 0.000 1.113 354 V CA 1.371 63.458 62.300 -0.355 0.000 1.106 354 V CB -0.390 31.096 31.823 -0.563 0.000 0.768 354 V HN 0.629 nan 8.190 nan 0.000 0.468 355 F N -1.255 118.680 119.950 -0.026 0.000 2.437 355 F HA 0.228 4.755 4.527 0.001 0.000 0.288 355 F C 1.939 177.728 175.800 -0.018 0.000 1.085 355 F CA 0.538 58.525 58.000 -0.021 0.000 1.430 355 F CB -0.349 38.623 39.000 -0.048 0.000 1.120 355 F HN -0.029 nan 8.300 nan 0.000 0.556 356 L N 0.093 121.400 121.223 0.140 0.000 2.079 356 L HA -0.154 4.186 4.340 0.001 0.000 0.210 356 L C 2.598 179.507 176.870 0.065 0.000 1.081 356 L CA 1.588 56.469 54.840 0.068 0.000 0.752 356 L CB -1.181 40.899 42.059 0.034 0.000 0.896 356 L HN 0.332 nan 8.230 nan 0.000 0.433 357 G N -0.371 108.456 108.800 0.044 0.000 2.408 357 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 357 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 357 G C 1.647 176.592 174.900 0.074 0.000 1.150 357 G CA 0.222 45.345 45.100 0.038 0.000 0.776 357 G HN 0.195 nan 8.290 nan 0.000 0.542 358 L N 0.673 121.957 121.223 0.101 0.000 2.017 358 L HA -0.026 4.315 4.340 0.001 0.000 0.208 358 L C 2.851 179.866 176.870 0.241 0.000 1.073 358 L CA 1.011 55.961 54.840 0.182 0.000 0.745 358 L CB -0.263 41.955 42.059 0.265 0.000 0.894 358 L HN 0.296 nan 8.230 nan 0.000 0.432 359 A N -0.548 122.401 122.820 0.215 0.000 2.324 359 A HA -0.038 4.282 4.320 0.001 0.000 0.240 359 A C 1.894 179.623 177.584 0.242 0.000 1.347 359 A CA 0.275 52.471 52.037 0.265 0.000 1.036 359 A CB -0.581 18.499 19.000 0.133 0.000 0.917 359 A HN 0.443 nan 8.150 nan 0.000 0.519 360 R N -1.311 119.307 120.500 0.197 0.000 2.576 360 R HA 0.191 4.531 4.340 0.001 0.000 0.237 360 R C 0.980 177.368 176.300 0.147 0.000 0.917 360 R CA 0.364 56.553 56.100 0.148 0.000 1.002 360 R CB -0.006 30.351 30.300 0.095 0.000 1.428 360 R HN 0.302 nan 8.270 nan 0.000 0.603 361 K N 0.777 121.278 120.400 0.168 0.000 2.314 361 K HA 0.126 4.446 4.320 0.001 0.000 0.198 361 K C 1.864 178.607 176.600 0.238 0.000 1.045 361 K CA 1.280 57.660 56.287 0.155 0.000 0.988 361 K CB 0.342 32.908 32.500 0.110 0.000 0.783 361 K HN 0.383 nan 8.250 nan 0.000 0.484 362 I N -4.952 115.825 120.570 0.345 0.000 4.398 362 I HA 0.114 4.284 4.170 0.001 0.000 0.310 362 I C 0.297 176.694 176.117 0.467 0.000 1.232 362 I CA -0.276 61.316 61.300 0.488 0.000 1.312 362 I CB 0.312 38.775 38.000 0.773 0.000 1.347 362 I HN -0.194 nan 8.210 nan 0.000 0.454 363 Y N 3.826 124.327 120.300 0.336 0.000 3.057 363 Y HA 0.273 4.824 4.550 0.001 0.000 0.389 363 Y C 0.280 176.201 175.900 0.034 0.000 1.049 363 Y CA 0.025 58.227 58.100 0.170 0.000 1.876 363 Y CB -0.534 37.871 38.460 -0.092 0.000 1.918 363 Y HN 0.048 nan 8.280 nan 0.000 0.446 364 K N 0.000 120.521 120.400 0.202 0.000 2.780 364 K HA 0.000 4.320 4.320 0.001 0.000 0.191 364 K CA 0.000 56.342 56.287 0.092 0.000 0.838 364 K CB 0.000 32.551 32.500 0.086 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543