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 2xn7_1_A DATA FIRST_RESID 17 DATA SEQUENCE ATLYKMSSIN ADFAFNLYRR FTVETPDKNI FFSPVSISAA LVMLSFGACC DATA SEQUENCE STQTEIVETL GFNLTDTPMV EIQHGFQHLI CSLNFPKKEL ELQIGNALFI DATA SEQUENCE GKHLKPLAKF LNDVKTLYET EVFSTDFSNI SAAKQEINSH VEMQTKGKVV DATA SEQUENCE GLIQDLKPNT IMVLVNYIHF KAQWANPFDP SKTEDSSSFL IDKTTTVQVP DATA SEQUENCE MMHQMEQYYH LVDMELNCTV LQMDYSKNAL ALFVLPKEGQ MESVEAAMSS DATA SEQUENCE KTLKKWNRLL QKGWVDLFVP KFSISATYDL GATLLKMGIQ HAYSENADFS DATA SEQUENCE GLTEDNGLKL SNAAHKAVLH IGEKGTEAAG AMFLEAIPRS 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.290 177.584 -0.490 0.000 1.274 17 A CA 0.000 51.468 52.037 -0.949 0.000 0.836 17 A CB 0.000 18.777 19.000 -0.371 0.000 0.831 18 T N -0.203 114.182 114.554 -0.282 0.000 2.904 18 T HA 0.092 4.464 4.350 0.037 0.000 0.267 18 T C 1.747 176.407 174.700 -0.067 0.000 1.059 18 T CA 1.678 63.723 62.100 -0.092 0.000 1.137 18 T CB -0.428 68.448 68.868 0.014 0.000 0.879 18 T HN 0.273 nan 8.240 nan 0.000 0.467 19 L N -0.770 120.355 121.223 -0.164 0.000 2.217 19 L HA 0.088 4.449 4.340 0.037 0.000 0.211 19 L C 2.540 179.434 176.870 0.040 0.000 1.107 19 L CA 0.720 55.495 54.840 -0.108 0.000 0.783 19 L CB -0.649 41.294 42.059 -0.193 0.000 0.919 19 L HN 0.139 nan 8.230 nan 0.000 0.442 20 Y N 0.826 121.112 120.300 -0.023 0.000 2.181 20 Y HA -0.230 4.341 4.550 0.035 0.000 0.288 20 Y C 2.489 178.383 175.900 -0.010 0.000 1.146 20 Y CA 0.655 58.744 58.100 -0.019 0.000 1.164 20 Y CB -0.852 37.603 38.460 -0.008 0.000 0.982 20 Y HN 0.136 nan 8.280 nan 0.000 0.515 21 K N -0.246 120.255 120.400 0.168 0.000 2.057 21 K HA -0.227 4.115 4.320 0.037 0.000 0.207 21 K C 2.257 178.914 176.600 0.096 0.000 1.049 21 K CA 1.843 58.197 56.287 0.111 0.000 0.931 21 K CB -0.389 32.171 32.500 0.100 0.000 0.714 21 K HN 0.337 nan 8.250 nan 0.000 0.440 22 M N 0.807 120.472 119.600 0.108 0.000 2.077 22 M HA -0.156 4.346 4.480 0.037 0.000 0.261 22 M C 2.005 178.320 176.300 0.024 0.000 1.070 22 M CA 1.715 57.091 55.300 0.127 0.000 1.125 22 M CB 0.017 32.642 32.600 0.042 0.000 1.339 22 M HN -0.076 nan 8.290 nan 0.000 0.409 23 S N 0.030 115.730 115.700 0.000 0.000 2.419 23 S HA -0.155 4.337 4.470 0.037 0.000 0.235 23 S C 1.968 176.559 174.600 -0.015 0.000 1.019 23 S CA 1.514 59.703 58.200 -0.019 0.000 0.982 23 S CB -0.437 62.766 63.200 0.006 0.000 0.789 23 S HN 0.686 nan 8.310 nan 0.000 0.490 24 S N 1.072 116.773 115.700 0.002 0.000 2.368 24 S HA 0.026 4.518 4.470 0.037 0.000 0.224 24 S C 1.754 176.332 174.600 -0.037 0.000 1.029 24 S CA 0.744 58.938 58.200 -0.009 0.000 0.988 24 S CB -0.328 62.875 63.200 0.004 0.000 0.838 24 S HN 0.473 nan 8.310 nan 0.000 0.462 25 I N 2.019 122.535 120.570 -0.091 0.000 2.226 25 I HA -0.169 4.023 4.170 0.037 0.000 0.245 25 I C 2.121 178.145 176.117 -0.156 0.000 1.100 25 I CA 1.003 62.170 61.300 -0.221 0.000 1.374 25 I CB -0.425 37.232 38.000 -0.572 0.000 1.057 25 I HN 0.288 nan 8.210 nan 0.000 0.413 26 N N 1.083 119.735 118.700 -0.080 0.000 2.166 26 N HA -0.145 4.617 4.740 0.037 0.000 0.186 26 N C 1.843 177.376 175.510 0.038 0.000 1.019 26 N CA 1.566 54.641 53.050 0.042 0.000 0.856 26 N CB -0.386 38.136 38.487 0.058 0.000 0.993 26 N HN 0.379 nan 8.380 nan 0.000 0.426 27 A N 1.006 123.803 122.820 -0.039 0.000 1.898 27 A HA -0.106 4.236 4.320 0.037 0.000 0.216 27 A C 1.804 179.327 177.584 -0.103 0.000 1.181 27 A CA 1.384 53.335 52.037 -0.143 0.000 0.620 27 A CB -0.351 18.615 19.000 -0.057 0.000 0.819 27 A HN 0.097 nan 8.150 nan 0.000 0.442 28 D N -1.123 119.314 120.400 0.061 0.000 2.178 28 D HA -0.118 4.544 4.640 0.037 0.000 0.202 28 D C 1.577 177.934 176.300 0.096 0.000 0.974 28 D CA 1.075 55.157 54.000 0.137 0.000 0.841 28 D CB -0.324 40.522 40.800 0.076 0.000 0.953 28 D HN 0.484 nan 8.370 nan 0.000 0.478 29 F N 1.876 121.786 119.950 -0.066 0.000 2.134 29 F HA -0.144 4.404 4.527 0.035 0.000 0.299 29 F C 2.204 177.973 175.800 -0.052 0.000 1.097 29 F CA 1.488 59.454 58.000 -0.058 0.000 1.264 29 F CB -0.225 38.743 39.000 -0.053 0.000 1.001 29 F HN -0.075 nan 8.300 nan 0.000 0.479 30 A N 0.276 123.020 122.820 -0.128 0.000 1.883 30 A HA -0.198 4.144 4.320 0.037 0.000 0.217 30 A C 2.052 179.516 177.584 -0.200 0.000 1.186 30 A CA 2.012 53.909 52.037 -0.233 0.000 0.624 30 A CB -1.525 17.220 19.000 -0.425 0.000 0.822 30 A HN 0.432 nan 8.150 nan 0.000 0.444 31 F N 0.511 120.439 119.950 -0.038 0.000 2.206 31 F HA -0.081 4.467 4.527 0.035 0.000 0.298 31 F C 2.283 178.064 175.800 -0.031 0.000 1.090 31 F CA 1.098 59.084 58.000 -0.023 0.000 1.323 31 F CB -0.647 38.308 39.000 -0.075 0.000 1.028 31 F HN 0.197 nan 8.300 nan 0.000 0.492 32 N N 0.309 119.026 118.700 0.029 0.000 2.142 32 N HA -0.135 4.627 4.740 0.037 0.000 0.186 32 N C 1.987 177.332 175.510 -0.276 0.000 1.023 32 N CA 0.866 53.861 53.050 -0.093 0.000 0.852 32 N CB -0.691 37.732 38.487 -0.106 0.000 0.998 32 N HN 0.199 nan 8.380 nan 0.000 0.424 33 L N 0.365 121.272 121.223 -0.526 0.000 2.056 33 L HA -0.113 4.249 4.340 0.037 0.000 0.207 33 L C 2.155 178.450 176.870 -0.958 0.000 1.078 33 L CA 1.410 55.719 54.840 -0.885 0.000 0.749 33 L CB -1.056 40.302 42.059 -1.169 0.000 0.901 33 L HN 0.169 nan 8.230 nan 0.000 0.433 34 Y N 0.399 120.424 120.300 -0.458 0.000 2.114 34 Y HA -0.326 4.247 4.550 0.038 0.000 0.282 34 Y C 2.686 178.541 175.900 -0.076 0.000 1.165 34 Y CA 2.146 60.200 58.100 -0.076 0.000 1.148 34 Y CB -0.149 38.473 38.460 0.271 0.000 0.972 34 Y HN 0.135 nan 8.280 nan 0.000 0.504 35 R N -0.186 120.358 120.500 0.074 0.000 2.115 35 R HA -0.121 4.241 4.340 0.037 0.000 0.230 35 R C 2.407 178.640 176.300 -0.112 0.000 1.111 35 R CA 1.395 57.511 56.100 0.028 0.000 0.976 35 R CB -0.223 30.129 30.300 0.087 0.000 0.870 35 R HN 0.394 nan 8.270 nan 0.000 0.445 36 R N -0.265 120.092 120.500 -0.239 0.000 2.081 36 R HA -0.104 4.258 4.340 0.037 0.000 0.235 36 R C 2.031 178.269 176.300 -0.102 0.000 1.131 36 R CA 1.270 57.240 56.100 -0.217 0.000 0.960 36 R CB -0.272 29.832 30.300 -0.328 0.000 0.856 36 R HN 0.156 nan 8.270 nan 0.000 0.436 37 F N 0.881 120.694 119.950 -0.229 0.000 2.171 37 F HA -0.165 4.383 4.527 0.035 0.000 0.300 37 F C 2.802 178.506 175.800 -0.160 0.000 1.090 37 F CA 1.588 59.466 58.000 -0.203 0.000 1.293 37 F CB -1.472 37.336 39.000 -0.320 0.000 1.013 37 F HN 0.131 nan 8.300 nan 0.000 0.486 38 T N -2.638 111.879 114.554 -0.062 0.000 2.915 38 T HA -0.074 4.298 4.350 0.037 0.000 0.269 38 T C 1.997 176.702 174.700 0.009 0.000 1.071 38 T CA 1.256 63.323 62.100 -0.055 0.000 1.132 38 T CB -0.957 67.860 68.868 -0.085 0.000 0.878 38 T HN 0.096 nan 8.240 nan 0.000 0.479 39 V N 1.549 121.470 119.914 0.012 0.000 2.407 39 V HA -0.065 4.077 4.120 0.037 0.000 0.245 39 V C 2.744 178.862 176.094 0.039 0.000 1.041 39 V CA 1.727 64.040 62.300 0.022 0.000 1.040 39 V CB -0.605 31.224 31.823 0.010 0.000 0.671 39 V HN 0.528 nan 8.190 nan 0.000 0.455 40 E N 0.613 120.853 120.200 0.067 0.000 2.077 40 E HA -0.126 4.245 4.350 0.037 0.000 0.193 40 E C 0.959 177.595 176.600 0.060 0.000 0.989 40 E CA 1.667 58.114 56.400 0.079 0.000 0.800 40 E CB -0.051 29.734 29.700 0.142 0.000 0.746 40 E HN 0.704 nan 8.360 nan 0.000 0.452 41 T N -0.225 114.368 114.554 0.065 0.000 3.226 41 T HA 0.359 4.731 4.350 0.037 0.000 0.378 41 T C -2.881 171.846 174.700 0.045 0.000 1.380 41 T CA -2.067 60.060 62.100 0.045 0.000 1.396 41 T CB 1.301 70.191 68.868 0.036 0.000 1.044 41 T HN -0.237 nan 8.240 nan 0.000 0.586 42 P HA 0.287 nan 4.420 nan 0.000 0.271 42 P C 0.119 177.448 177.300 0.048 0.000 1.218 42 P CA 0.305 63.430 63.100 0.042 0.000 0.780 42 P CB 0.292 32.014 31.700 0.036 0.000 0.901 43 D N -0.228 120.208 120.400 0.061 0.000 2.708 43 D HA -0.167 4.495 4.640 0.037 0.000 0.236 43 D C -0.107 176.235 176.300 0.071 0.000 1.146 43 D CA 1.436 55.478 54.000 0.069 0.000 0.662 43 D CB -0.622 40.212 40.800 0.056 0.000 1.059 43 D HN 0.396 nan 8.370 nan 0.000 0.428 44 K N 0.037 120.483 120.400 0.078 0.000 2.482 44 K HA 0.299 4.641 4.320 0.037 0.000 0.257 44 K C 0.078 176.743 176.600 0.109 0.000 0.969 44 K CA -0.906 55.426 56.287 0.076 0.000 0.842 44 K CB 1.294 33.825 32.500 0.051 0.000 1.359 44 K HN -0.146 nan 8.250 nan 0.000 0.441 45 N N 1.493 120.259 118.700 0.110 0.000 2.356 45 N HA 0.041 4.803 4.740 0.037 0.000 0.252 45 N C -0.225 175.412 175.510 0.211 0.000 1.241 45 N CA 0.620 53.767 53.050 0.161 0.000 0.861 45 N CB 0.193 38.759 38.487 0.132 0.000 1.075 45 N HN 0.368 nan 8.380 nan 0.000 0.461 46 I N 1.917 122.679 120.570 0.320 0.000 2.509 46 I HA 0.453 4.645 4.170 0.037 0.000 0.293 46 I C -0.924 175.562 176.117 0.615 0.000 1.020 46 I CA -0.781 60.783 61.300 0.441 0.000 1.088 46 I CB 1.449 39.682 38.000 0.390 0.000 1.267 46 I HN 0.286 nan 8.210 nan 0.000 0.430 47 F N 8.341 128.594 119.950 0.505 0.000 2.651 47 F HA 0.587 5.134 4.527 0.034 0.000 0.329 47 F C -1.623 174.535 175.800 0.597 0.000 1.186 47 F CA -0.789 57.474 58.000 0.439 0.000 1.046 47 F CB 1.362 40.528 39.000 0.277 0.000 1.296 47 F HN 0.326 nan 8.300 nan 0.000 0.497 48 F N 2.103 121.805 119.950 -0.414 0.000 2.713 48 F HA 0.667 5.218 4.527 0.040 0.000 0.311 48 F C -1.454 174.221 175.800 -0.209 0.000 1.141 48 F CA -1.361 56.604 58.000 -0.059 0.000 0.939 48 F CB 1.207 40.291 39.000 0.140 0.000 1.325 48 F HN 0.277 nan 8.300 nan 0.000 0.453 49 S N 2.538 118.381 115.700 0.238 0.000 2.434 49 S HA 0.468 4.960 4.470 0.037 0.000 0.318 49 S C -1.892 172.725 174.600 0.028 0.000 1.062 49 S CA -1.602 56.587 58.200 -0.018 0.000 1.116 49 S CB 0.646 63.932 63.200 0.144 0.000 0.977 49 S HN 0.517 nan 8.310 nan 0.000 0.480 50 P HA -0.085 nan 4.420 nan 0.000 0.217 50 P C 1.589 178.977 177.300 0.146 0.000 1.150 50 P CA 0.532 63.711 63.100 0.132 0.000 0.832 50 P CB 0.019 31.715 31.700 -0.006 0.000 0.787 51 V N -0.203 119.747 119.914 0.060 0.000 2.407 51 V HA -0.217 3.925 4.120 0.037 0.000 0.248 51 V C 2.612 178.779 176.094 0.121 0.000 1.055 51 V CA 2.545 64.905 62.300 0.100 0.000 1.049 51 V CB -1.192 30.659 31.823 0.046 0.000 0.662 51 V HN 0.167 nan 8.190 nan 0.000 0.455 52 S N -0.431 115.333 115.700 0.107 0.000 2.356 52 S HA -0.171 4.321 4.470 0.037 0.000 0.223 52 S C 1.847 176.505 174.600 0.098 0.000 1.032 52 S CA 2.130 60.407 58.200 0.128 0.000 1.005 52 S CB -0.440 62.898 63.200 0.230 0.000 0.867 52 S HN 0.614 nan 8.310 nan 0.000 0.449 53 I N 0.979 121.582 120.570 0.055 0.000 2.142 53 I HA -0.149 4.043 4.170 0.037 0.000 0.240 53 I C 2.685 178.838 176.117 0.060 0.000 1.078 53 I CA 1.295 62.631 61.300 0.060 0.000 1.343 53 I CB -0.630 37.425 38.000 0.092 0.000 1.046 53 I HN 0.287 nan 8.210 nan 0.000 0.405 54 S N 0.824 116.572 115.700 0.081 0.000 2.359 54 S HA -0.206 4.286 4.470 0.037 0.000 0.224 54 S C 2.249 176.784 174.600 -0.109 0.000 1.035 54 S CA 1.514 59.677 58.200 -0.063 0.000 1.018 54 S CB -0.432 62.846 63.200 0.131 0.000 0.876 54 S HN 0.557 nan 8.310 nan 0.000 0.448 55 A N 1.338 124.199 122.820 0.068 0.000 1.933 55 A HA 0.142 4.484 4.320 0.037 0.000 0.218 55 A C 2.323 179.924 177.584 0.029 0.000 1.175 55 A CA 1.663 53.762 52.037 0.103 0.000 0.628 55 A CB -0.964 18.136 19.000 0.167 0.000 0.814 55 A HN 0.515 nan 8.150 nan 0.000 0.444 56 A N -0.316 122.508 122.820 0.007 0.000 1.898 56 A HA 0.021 4.363 4.320 0.037 0.000 0.216 56 A C 2.145 179.659 177.584 -0.118 0.000 1.181 56 A CA 1.408 53.441 52.037 -0.007 0.000 0.620 56 A CB -0.534 18.490 19.000 0.041 0.000 0.819 56 A HN 0.455 nan 8.150 nan 0.000 0.442 57 L N 0.102 121.228 121.223 -0.163 0.000 2.109 57 L HA -0.131 4.231 4.340 0.037 0.000 0.207 57 L C 2.678 179.328 176.870 -0.367 0.000 1.086 57 L CA 1.299 56.010 54.840 -0.215 0.000 0.760 57 L CB -0.562 41.386 42.059 -0.186 0.000 0.910 57 L HN 0.452 nan 8.230 nan 0.000 0.437 58 V N -2.667 116.910 119.914 -0.562 0.000 2.427 58 V HA -0.310 3.832 4.120 0.037 0.000 0.248 58 V C 2.326 177.701 176.094 -1.199 0.000 1.051 58 V CA 1.771 63.549 62.300 -0.871 0.000 1.048 58 V CB -0.636 30.427 31.823 -1.266 0.000 0.666 58 V HN 0.460 nan 8.190 nan 0.000 0.456 59 M N -0.116 118.888 119.600 -0.993 0.000 2.080 59 M HA -0.143 4.359 4.480 0.037 0.000 0.260 59 M C 2.113 178.140 176.300 -0.455 0.000 1.068 59 M CA 2.528 57.239 55.300 -0.982 0.000 1.109 59 M CB -0.243 32.166 32.600 -0.317 0.000 1.342 59 M HN 0.477 nan 8.290 nan 0.000 0.405 60 L N 0.313 121.381 121.223 -0.257 0.000 2.083 60 L HA -0.163 4.199 4.340 0.037 0.000 0.209 60 L C 2.604 179.487 176.870 0.022 0.000 1.083 60 L CA 2.341 57.136 54.840 -0.076 0.000 0.752 60 L CB -0.780 41.222 42.059 -0.094 0.000 0.899 60 L HN 0.585 nan 8.230 nan 0.000 0.433 61 S N -1.318 114.297 115.700 -0.142 0.000 2.447 61 S HA -0.170 4.322 4.470 0.037 0.000 0.233 61 S C 1.937 176.581 174.600 0.073 0.000 1.006 61 S CA 0.756 58.916 58.200 -0.067 0.000 0.957 61 S CB -0.947 62.142 63.200 -0.184 0.000 0.773 61 S HN 0.368 nan 8.310 nan 0.000 0.507 62 F N 2.630 122.579 119.950 -0.002 0.000 2.202 62 F HA 0.158 4.706 4.527 0.036 0.000 0.301 62 F C 2.534 178.444 175.800 0.183 0.000 1.082 62 F CA 0.381 58.406 58.000 0.042 0.000 1.313 62 F CB -1.302 37.689 39.000 -0.015 0.000 1.024 62 F HN 0.454 nan 8.300 nan 0.000 0.495 63 G N -1.273 107.786 108.800 0.431 0.000 3.088 63 G HA2 0.382 4.363 3.960 0.037 0.000 0.217 63 G HA3 0.382 4.363 3.960 0.037 0.000 0.217 63 G C 0.566 175.564 174.900 0.164 0.000 1.159 63 G CA 0.470 45.670 45.100 0.166 0.000 0.760 63 G HN 0.421 nan 8.290 nan 0.000 0.550 64 A N -0.782 122.134 122.820 0.160 0.000 2.286 64 A HA 0.684 5.026 4.320 0.037 0.000 0.286 64 A C -0.302 177.220 177.584 -0.103 0.000 1.097 64 A CA -0.289 51.697 52.037 -0.085 0.000 0.821 64 A CB 0.875 19.749 19.000 -0.210 0.000 1.076 64 A HN 0.279 nan 8.150 nan 0.000 0.490 65 C N -1.115 118.069 119.300 -0.192 0.000 2.971 65 C HA 0.672 5.154 4.460 0.037 0.000 0.310 65 C C 0.956 175.845 174.990 -0.169 0.000 1.285 65 C CA -0.146 58.791 59.018 -0.136 0.000 1.593 65 C CB 0.272 27.949 27.740 -0.106 0.000 2.076 65 C HN 1.310 nan 8.230 nan 0.000 0.472 66 C N 0.914 120.138 119.300 -0.127 0.000 0.168 66 C HA -0.246 4.236 4.460 0.037 0.000 0.017 66 C C 2.587 177.480 174.990 -0.161 0.000 0.171 66 C CA 1.454 60.392 59.018 -0.135 0.000 0.499 66 C CB -2.068 25.583 27.740 -0.147 0.000 3.212 66 C HN 1.220 nan 8.230 nan 0.000 1.118 67 S N 0.459 116.029 115.700 -0.217 0.000 2.423 67 S HA -0.146 4.346 4.470 0.037 0.000 0.231 67 S C 1.174 175.653 174.600 -0.203 0.000 1.014 67 S CA 2.350 60.416 58.200 -0.224 0.000 0.965 67 S CB -0.795 62.191 63.200 -0.355 0.000 0.785 67 S HN 0.857 nan 8.310 nan 0.000 0.495 68 T N 2.102 116.496 114.554 -0.266 0.000 2.684 68 T HA -0.168 4.204 4.350 0.037 0.000 0.267 68 T C 1.920 176.488 174.700 -0.220 0.000 1.036 68 T CA 1.751 63.692 62.100 -0.265 0.000 1.148 68 T CB -0.407 68.164 68.868 -0.496 0.000 0.863 68 T HN 0.585 nan 8.240 nan 0.000 0.436 69 Q N 0.319 119.999 119.800 -0.201 0.000 2.049 69 Q HA -0.128 4.234 4.340 0.037 0.000 0.198 69 Q C 2.614 178.565 176.000 -0.082 0.000 0.971 69 Q CA 1.774 57.501 55.803 -0.128 0.000 0.833 69 Q CB -0.173 28.505 28.738 -0.099 0.000 0.896 69 Q HN 0.716 nan 8.270 nan 0.000 0.434 70 T N -2.066 112.445 114.554 -0.073 0.000 2.821 70 T HA -0.114 4.258 4.350 0.037 0.000 0.267 70 T C 1.428 176.120 174.700 -0.013 0.000 1.046 70 T CA 1.329 63.408 62.100 -0.036 0.000 1.139 70 T CB -0.243 68.606 68.868 -0.032 0.000 0.871 70 T HN 0.328 nan 8.240 nan 0.000 0.454 71 E N 0.871 121.062 120.200 -0.015 0.000 2.118 71 E HA -0.037 4.335 4.350 0.037 0.000 0.195 71 E C 2.125 178.734 176.600 0.015 0.000 0.992 71 E CA 1.305 57.717 56.400 0.020 0.000 0.804 71 E CB -0.373 29.356 29.700 0.049 0.000 0.741 71 E HN 0.581 nan 8.360 nan 0.000 0.458 72 I N 0.648 121.207 120.570 -0.019 0.000 2.142 72 I HA -0.238 3.954 4.170 0.037 0.000 0.240 72 I C 2.608 178.703 176.117 -0.037 0.000 1.078 72 I CA 1.072 62.349 61.300 -0.038 0.000 1.343 72 I CB -0.402 37.552 38.000 -0.075 0.000 1.046 72 I HN 0.098 nan 8.210 nan 0.000 0.405 73 V N -1.650 118.248 119.914 -0.028 0.000 2.548 73 V HA -0.147 3.995 4.120 0.037 0.000 0.249 73 V C 2.010 178.200 176.094 0.161 0.000 1.055 73 V CA 1.375 63.694 62.300 0.032 0.000 1.065 73 V CB -0.818 30.980 31.823 -0.040 0.000 0.681 73 V HN 0.399 nan 8.190 nan 0.000 0.462 74 E N 0.817 121.077 120.200 0.100 0.000 2.106 74 E HA -0.135 4.237 4.350 0.037 0.000 0.192 74 E C 2.303 178.958 176.600 0.092 0.000 0.984 74 E CA 1.802 58.266 56.400 0.106 0.000 0.806 74 E CB -0.357 29.386 29.700 0.072 0.000 0.750 74 E HN 0.661 nan 8.360 nan 0.000 0.458 75 T N 1.366 115.965 114.554 0.076 0.000 2.833 75 T HA -0.083 4.289 4.350 0.037 0.000 0.269 75 T C 1.712 176.474 174.700 0.104 0.000 1.054 75 T CA 0.697 62.856 62.100 0.098 0.000 1.135 75 T CB -0.055 68.869 68.868 0.093 0.000 0.869 75 T HN 0.109 nan 8.240 nan 0.000 0.466 76 L N 0.208 121.411 121.223 -0.034 0.000 2.551 76 L HA 0.174 4.535 4.340 0.037 0.000 0.228 76 L C 1.993 178.774 176.870 -0.148 0.000 1.153 76 L CA 0.610 55.268 54.840 -0.302 0.000 0.851 76 L CB -0.361 41.597 42.059 -0.169 0.000 0.959 76 L HN 0.526 nan 8.230 nan 0.000 0.451 77 G N -1.043 107.742 108.800 -0.025 0.000 2.184 77 G HA2 -0.248 3.734 3.960 0.037 0.000 0.206 77 G HA3 -0.248 3.734 3.960 0.037 0.000 0.206 77 G C 0.097 174.853 174.900 -0.240 0.000 0.995 77 G CA -0.632 44.395 45.100 -0.122 0.000 0.651 77 G HN 0.133 nan 8.290 nan 0.000 0.511 78 F N 1.050 121.026 119.950 0.044 0.000 2.382 78 F HA 0.588 5.136 4.527 0.036 0.000 0.331 78 F C 0.704 176.527 175.800 0.037 0.000 1.121 78 F CA -0.854 57.175 58.000 0.049 0.000 1.183 78 F CB 0.927 39.962 39.000 0.059 0.000 1.207 78 F HN 0.019 nan 8.300 nan 0.000 0.555 79 N N 2.783 121.613 118.700 0.216 0.000 2.446 79 N HA 0.231 4.993 4.740 0.037 0.000 0.265 79 N C 0.329 175.919 175.510 0.133 0.000 0.975 79 N CA -0.204 52.925 53.050 0.131 0.000 0.928 79 N CB 1.149 39.686 38.487 0.084 0.000 1.160 79 N HN 0.675 nan 8.380 nan 0.000 0.495 80 L N 2.037 123.319 121.223 0.098 0.000 2.291 80 L HA -0.068 4.294 4.340 0.037 0.000 0.214 80 L C 1.751 178.652 176.870 0.051 0.000 1.120 80 L CA 0.951 55.833 54.840 0.070 0.000 0.799 80 L CB -0.094 41.991 42.059 0.044 0.000 0.925 80 L HN 0.526 nan 8.230 nan 0.000 0.446 81 T N -1.319 113.263 114.554 0.048 0.000 2.812 81 T HA -0.126 4.246 4.350 0.037 0.000 0.264 81 T C 1.331 176.056 174.700 0.042 0.000 1.042 81 T CA 1.221 63.343 62.100 0.036 0.000 1.140 81 T CB -0.115 68.771 68.868 0.030 0.000 0.870 81 T HN 0.286 nan 8.240 nan 0.000 0.445 82 D N 1.588 122.023 120.400 0.059 0.000 2.123 82 D HA -0.008 4.654 4.640 0.037 0.000 0.200 82 D C 1.261 177.607 176.300 0.078 0.000 0.976 82 D CA 1.128 55.167 54.000 0.065 0.000 0.831 82 D CB -0.181 40.665 40.800 0.076 0.000 0.974 82 D HN 0.506 nan 8.370 nan 0.000 0.469 83 T N -0.905 113.711 114.554 0.102 0.000 3.068 83 T HA 0.485 4.857 4.350 0.037 0.000 0.364 83 T C -2.983 171.754 174.700 0.061 0.000 1.161 83 T CA -2.129 60.032 62.100 0.101 0.000 1.155 83 T CB 2.044 71.022 68.868 0.184 0.000 1.060 83 T HN -0.302 nan 8.240 nan 0.000 0.513 84 P HA 0.025 nan 4.420 nan 0.000 0.267 84 P C 1.215 178.515 177.300 -0.000 0.000 1.195 84 P CA -0.406 62.702 63.100 0.014 0.000 0.773 84 P CB 0.474 32.176 31.700 0.004 0.000 0.837 85 M N 4.329 123.925 119.600 -0.007 0.000 2.089 85 M HA -0.197 4.305 4.480 0.037 0.000 0.257 85 M C 1.527 177.824 176.300 -0.005 0.000 1.071 85 M CA 2.105 57.395 55.300 -0.016 0.000 1.096 85 M CB -1.381 31.212 32.600 -0.012 0.000 1.330 85 M HN 0.230 nan 8.290 nan 0.000 0.403 86 V N -2.293 117.620 119.914 -0.003 0.000 2.490 86 V HA -0.208 3.934 4.120 0.037 0.000 0.250 86 V C 2.094 178.206 176.094 0.029 0.000 1.061 86 V CA 2.267 64.569 62.300 0.002 0.000 1.064 86 V CB -1.390 30.424 31.823 -0.016 0.000 0.670 86 V HN 0.684 nan 8.190 nan 0.000 0.461 87 E N 0.511 120.722 120.200 0.018 0.000 2.072 87 E HA -0.150 4.222 4.350 0.037 0.000 0.191 87 E C 2.158 178.797 176.600 0.065 0.000 0.985 87 E CA 1.758 58.181 56.400 0.039 0.000 0.801 87 E CB -0.188 29.525 29.700 0.021 0.000 0.750 87 E HN 0.735 nan 8.360 nan 0.000 0.452 88 I N 0.928 121.496 120.570 -0.003 0.000 2.179 88 I HA -0.321 3.871 4.170 0.037 0.000 0.242 88 I C 2.600 178.798 176.117 0.135 0.000 1.088 88 I CA 1.292 62.546 61.300 -0.077 0.000 1.357 88 I CB -0.334 37.475 38.000 -0.317 0.000 1.051 88 I HN 0.185 nan 8.210 nan 0.000 0.409 89 Q N -0.265 119.623 119.800 0.148 0.000 2.020 89 Q HA -0.288 4.074 4.340 0.037 0.000 0.202 89 Q C 2.221 178.351 176.000 0.216 0.000 0.982 89 Q CA 2.059 58.015 55.803 0.256 0.000 0.838 89 Q CB -0.391 28.387 28.738 0.066 0.000 0.899 89 Q HN 0.554 nan 8.270 nan 0.000 0.423 90 H N -0.243 118.866 119.070 0.064 0.000 2.387 90 H HA -0.089 4.488 4.556 0.036 0.000 0.299 90 H C 1.988 177.397 175.328 0.134 0.000 1.090 90 H CA 1.755 57.839 56.048 0.059 0.000 1.332 90 H CB -0.320 29.447 29.762 0.008 0.000 1.386 90 H HN 0.314 nan 8.280 nan 0.000 0.516 91 G N -0.794 108.153 108.800 0.246 0.000 2.421 91 G HA2 -0.262 3.720 3.960 0.037 0.000 0.216 91 G HA3 -0.262 3.720 3.960 0.037 0.000 0.216 91 G C 1.414 176.373 174.900 0.099 0.000 1.171 91 G CA 0.768 45.966 45.100 0.164 0.000 0.775 91 G HN 0.405 nan 8.290 nan 0.000 0.543 92 F N 0.911 120.945 119.950 0.140 0.000 2.234 92 F HA 0.000 4.550 4.527 0.038 0.000 0.299 92 F C 3.104 179.079 175.800 0.292 0.000 1.087 92 F CA 1.466 59.592 58.000 0.209 0.000 1.340 92 F CB -0.098 39.044 39.000 0.236 0.000 1.031 92 F HN 0.152 nan 8.300 nan 0.000 0.500 93 Q N -1.165 118.904 119.800 0.449 0.000 2.084 93 Q HA -0.262 4.100 4.340 0.037 0.000 0.202 93 Q C 2.157 178.241 176.000 0.141 0.000 0.978 93 Q CA 1.821 57.810 55.803 0.311 0.000 0.844 93 Q CB -0.480 28.326 28.738 0.113 0.000 0.898 93 Q HN 0.569 nan 8.270 nan 0.000 0.426 94 H N -0.092 118.940 119.070 -0.064 0.000 2.387 94 H HA -0.141 4.437 4.556 0.037 0.000 0.299 94 H C 2.134 177.437 175.328 -0.041 0.000 1.090 94 H CA 0.916 56.914 56.048 -0.084 0.000 1.332 94 H CB 0.209 29.918 29.762 -0.089 0.000 1.386 94 H HN 0.196 nan 8.280 nan 0.000 0.516 95 L N 1.114 122.290 121.223 -0.079 0.000 1.989 95 L HA -0.202 4.159 4.340 0.037 0.000 0.211 95 L C 2.204 179.032 176.870 -0.069 0.000 1.071 95 L CA 1.392 56.139 54.840 -0.155 0.000 0.749 95 L CB -0.796 41.151 42.059 -0.187 0.000 0.890 95 L HN 0.323 nan 8.230 nan 0.000 0.431 96 I N -0.774 119.783 120.570 -0.022 0.000 2.163 96 I HA -0.362 3.830 4.170 0.037 0.000 0.243 96 I C 2.871 178.974 176.117 -0.023 0.000 1.085 96 I CA 1.600 62.861 61.300 -0.064 0.000 1.347 96 I CB -1.595 36.270 38.000 -0.224 0.000 1.044 96 I HN 0.535 nan 8.210 nan 0.000 0.408 97 C N 0.637 119.944 119.300 0.011 0.000 2.413 97 C HA -0.178 4.304 4.460 0.037 0.000 0.276 97 C C 3.303 178.343 174.990 0.084 0.000 1.236 97 C CA 1.765 60.818 59.018 0.058 0.000 1.735 97 C CB -0.855 26.937 27.740 0.088 0.000 2.031 97 C HN 0.509 nan 8.230 nan 0.000 0.474 98 S N 0.621 116.341 115.700 0.032 0.000 2.368 98 S HA -0.083 4.409 4.470 0.037 0.000 0.225 98 S C 1.653 176.300 174.600 0.078 0.000 1.030 98 S CA 1.598 59.809 58.200 0.019 0.000 0.999 98 S CB -0.382 62.738 63.200 -0.133 0.000 0.844 98 S HN 0.656 nan 8.310 nan 0.000 0.459 99 L N 1.607 122.854 121.223 0.040 0.000 2.083 99 L HA -0.101 4.261 4.340 0.037 0.000 0.209 99 L C 1.708 178.634 176.870 0.094 0.000 1.083 99 L CA 0.868 55.744 54.840 0.061 0.000 0.752 99 L CB -0.543 41.535 42.059 0.032 0.000 0.899 99 L HN 0.262 nan 8.230 nan 0.000 0.433 100 N N -0.452 118.305 118.700 0.095 0.000 2.467 100 N HA -0.043 4.719 4.740 0.037 0.000 0.184 100 N C 0.277 175.861 175.510 0.123 0.000 1.106 100 N CA 0.128 53.233 53.050 0.093 0.000 0.892 100 N CB -0.057 38.471 38.487 0.068 0.000 0.969 100 N HN 0.080 nan 8.380 nan 0.000 0.454 101 F N 3.443 123.406 119.950 0.022 0.000 2.578 101 F HA 0.159 4.705 4.527 0.032 0.000 0.381 101 F C -1.881 173.934 175.800 0.025 0.000 1.069 101 F CA -2.356 55.659 58.000 0.024 0.000 1.231 101 F CB 0.421 39.438 39.000 0.027 0.000 1.086 101 F HN -0.077 nan 8.300 nan 0.000 0.564 102 P HA 0.064 nan 4.420 nan 0.000 0.267 102 P C -1.280 175.812 177.300 -0.348 0.000 1.209 102 P CA 0.173 63.029 63.100 -0.408 0.000 0.763 102 P CB 0.396 31.847 31.700 -0.416 0.000 0.816 103 K N 3.432 123.756 120.400 -0.127 0.000 2.413 103 K HA 0.296 4.637 4.320 0.037 0.000 0.257 103 K C 0.067 176.641 176.600 -0.043 0.000 0.946 103 K CA -0.731 55.532 56.287 -0.039 0.000 0.823 103 K CB 1.920 34.444 32.500 0.039 0.000 1.109 103 K HN 0.333 nan 8.250 nan 0.000 0.427 104 K N 1.736 122.115 120.400 -0.034 0.000 2.485 104 K HA -0.047 4.295 4.320 0.037 0.000 0.277 104 K C 0.237 176.826 176.600 -0.018 0.000 0.990 104 K CA 0.548 56.818 56.287 -0.029 0.000 0.994 104 K CB 0.331 32.821 32.500 -0.016 0.000 0.906 104 K HN 0.605 nan 8.250 nan 0.000 0.488 105 E N -1.006 119.176 120.200 -0.031 0.000 4.071 105 E HA -0.259 4.113 4.350 0.037 0.000 0.355 105 E C -0.466 176.088 176.600 -0.077 0.000 0.653 105 E CA 0.737 57.116 56.400 -0.036 0.000 1.298 105 E CB -0.940 28.757 29.700 -0.005 0.000 1.712 105 E HN 0.301 nan 8.360 nan 0.000 0.416 106 L N 1.820 122.992 121.223 -0.084 0.000 2.325 106 L HA 0.333 4.695 4.340 0.037 0.000 0.281 106 L C -0.534 176.250 176.870 -0.142 0.000 1.004 106 L CA -0.257 54.494 54.840 -0.147 0.000 0.823 106 L CB 1.463 43.477 42.059 -0.076 0.000 1.236 106 L HN -0.036 nan 8.230 nan 0.000 0.415 107 E N 5.403 125.474 120.200 -0.215 0.000 2.089 107 E HA 0.456 4.828 4.350 0.037 0.000 0.284 107 E C -1.368 175.155 176.600 -0.128 0.000 1.023 107 E CA -0.442 55.883 56.400 -0.124 0.000 0.819 107 E CB 1.539 31.200 29.700 -0.065 0.000 1.076 107 E HN 0.417 nan 8.360 nan 0.000 0.396 108 L N 3.504 124.729 121.223 0.002 0.000 2.528 108 L HA 0.273 4.635 4.340 0.037 0.000 0.267 108 L C -1.726 175.208 176.870 0.106 0.000 0.961 108 L CA -0.344 54.547 54.840 0.086 0.000 0.866 108 L CB 1.642 43.782 42.059 0.136 0.000 1.248 108 L HN 0.332 nan 8.230 nan 0.000 0.404 109 Q N 5.215 125.104 119.800 0.149 0.000 2.331 109 Q HA 0.572 4.934 4.340 0.037 0.000 0.272 109 Q C -1.459 174.638 176.000 0.162 0.000 1.062 109 Q CA -0.273 55.615 55.803 0.142 0.000 0.806 109 Q CB 3.267 32.093 28.738 0.148 0.000 1.312 109 Q HN 0.819 nan 8.270 nan 0.000 0.431 110 I N 0.517 121.153 120.570 0.109 0.000 2.499 110 I HA 0.803 4.995 4.170 0.037 0.000 0.288 110 I C -0.787 175.325 176.117 -0.007 0.000 1.048 110 I CA -0.369 60.972 61.300 0.069 0.000 1.062 110 I CB 1.617 39.633 38.000 0.027 0.000 1.238 110 I HN 0.618 nan 8.210 nan 0.000 0.426 111 G N 5.488 114.228 108.800 -0.101 0.000 2.708 111 G HA2 0.504 4.486 3.960 0.037 0.000 0.289 111 G HA3 0.504 4.486 3.960 0.037 0.000 0.289 111 G C -1.886 172.607 174.900 -0.678 0.000 1.416 111 G CA -0.719 44.244 45.100 -0.228 0.000 0.829 111 G HN 0.550 nan 8.290 nan 0.000 0.480 112 N N -0.780 117.682 118.700 -0.398 0.000 2.262 112 N HA 0.714 5.476 4.740 0.037 0.000 0.295 112 N C -0.968 174.553 175.510 0.018 0.000 1.161 112 N CA -0.361 52.525 53.050 -0.273 0.000 0.767 112 N CB 2.525 40.990 38.487 -0.037 0.000 1.499 112 N HN 0.847 nan 8.380 nan 0.000 0.476 113 A N 0.883 123.815 122.820 0.188 0.000 2.449 113 A HA 0.664 5.006 4.320 0.037 0.000 0.302 113 A C -1.583 176.101 177.584 0.167 0.000 1.048 113 A CA -0.515 51.664 52.037 0.238 0.000 0.708 113 A CB 1.347 20.661 19.000 0.522 0.000 1.274 113 A HN 0.480 nan 8.150 nan 0.000 0.410 114 L N 1.885 123.095 121.223 -0.021 0.000 2.325 114 L HA 0.749 5.111 4.340 0.037 0.000 0.281 114 L C -1.734 175.116 176.870 -0.033 0.000 1.004 114 L CA -0.392 54.495 54.840 0.079 0.000 0.823 114 L CB 0.692 42.800 42.059 0.082 0.000 1.236 114 L HN 0.532 nan 8.230 nan 0.000 0.415 115 F N 6.493 126.616 119.950 0.288 0.000 2.332 115 F HA 0.480 5.028 4.527 0.036 0.000 0.368 115 F C 0.327 176.328 175.800 0.335 0.000 1.110 115 F CA -0.621 57.558 58.000 0.298 0.000 1.087 115 F CB 0.777 39.961 39.000 0.307 0.000 1.235 115 F HN 0.348 nan 8.300 nan 0.000 0.470 116 I N 0.664 121.433 120.570 0.331 0.000 2.354 116 I HA 0.766 4.957 4.170 0.037 0.000 0.292 116 I C 0.588 176.873 176.117 0.279 0.000 0.989 116 I CA -0.819 60.655 61.300 0.290 0.000 1.188 116 I CB 1.173 39.269 38.000 0.159 0.000 1.342 116 I HN 0.567 nan 8.210 nan 0.000 0.457 117 G N 4.937 113.981 108.800 0.406 0.000 2.474 117 G HA2 0.041 4.023 3.960 0.037 0.000 0.233 117 G HA3 0.041 4.023 3.960 0.037 0.000 0.233 117 G C 0.739 175.693 174.900 0.091 0.000 1.278 117 G CA -0.522 44.788 45.100 0.350 0.000 0.861 117 G HN 0.790 nan 8.290 nan 0.000 0.567 118 K N 0.250 120.609 120.400 -0.069 0.000 2.211 118 K HA -0.114 4.228 4.320 0.037 0.000 0.204 118 K C 1.284 177.671 176.600 -0.354 0.000 1.047 118 K CA 1.227 57.343 56.287 -0.285 0.000 0.935 118 K CB 0.013 32.211 32.500 -0.502 0.000 0.728 118 K HN 0.675 nan 8.250 nan 0.000 0.452 119 H N -0.761 118.359 119.070 0.083 0.000 2.652 119 H HA 0.135 4.713 4.556 0.037 0.000 0.274 119 H C 0.339 175.701 175.328 0.058 0.000 1.021 119 H CA -0.587 55.498 56.048 0.062 0.000 1.187 119 H CB 0.061 29.858 29.762 0.058 0.000 1.505 119 H HN -0.009 nan 8.280 nan 0.000 0.530 120 L N 1.750 123.052 121.223 0.131 0.000 2.467 120 L HA 0.043 4.405 4.340 0.037 0.000 0.270 120 L C 0.461 177.374 176.870 0.071 0.000 1.205 120 L CA 0.480 55.377 54.840 0.095 0.000 0.828 120 L CB 0.554 42.668 42.059 0.091 0.000 1.101 120 L HN -0.068 nan 8.230 nan 0.000 0.479 121 K N 5.224 125.655 120.400 0.052 0.000 2.724 121 K HA 0.322 4.664 4.320 0.037 0.000 0.198 121 K C -2.402 174.216 176.600 0.030 0.000 1.099 121 K CA -1.506 54.806 56.287 0.041 0.000 1.025 121 K CB 0.336 32.858 32.500 0.036 0.000 1.509 121 K HN 0.417 nan 8.250 nan 0.000 0.564 122 P HA 0.022 nan 4.420 nan 0.000 0.271 122 P C -0.160 177.180 177.300 0.066 0.000 1.216 122 P CA -0.148 62.981 63.100 0.050 0.000 0.776 122 P CB 0.913 32.673 31.700 0.101 0.000 0.881 123 L N 2.330 123.598 121.223 0.075 0.000 2.410 123 L HA 0.116 4.478 4.340 0.037 0.000 0.273 123 L C 2.005 178.945 176.870 0.117 0.000 1.152 123 L CA -0.359 54.532 54.840 0.085 0.000 0.855 123 L CB 0.422 42.530 42.059 0.082 0.000 1.129 123 L HN 0.440 nan 8.230 nan 0.000 0.463 124 A N 3.763 126.626 122.820 0.070 0.000 1.940 124 A HA -0.212 4.130 4.320 0.037 0.000 0.219 124 A C 2.279 179.893 177.584 0.049 0.000 1.176 124 A CA 1.863 53.931 52.037 0.050 0.000 0.631 124 A CB -0.358 18.659 19.000 0.027 0.000 0.814 124 A HN 0.906 nan 8.150 nan 0.000 0.446 125 K N -1.545 118.891 120.400 0.060 0.000 2.026 125 K HA -0.172 4.170 4.320 0.037 0.000 0.208 125 K C 1.823 178.464 176.600 0.068 0.000 1.048 125 K CA 1.680 57.995 56.287 0.047 0.000 0.929 125 K CB -0.363 32.165 32.500 0.047 0.000 0.713 125 K HN 0.380 nan 8.250 nan 0.000 0.439 126 F N 1.853 121.796 119.950 -0.013 0.000 2.095 126 F HA -0.197 4.352 4.527 0.037 0.000 0.298 126 F C 1.715 177.513 175.800 -0.003 0.000 1.104 126 F CA 1.490 59.489 58.000 -0.003 0.000 1.232 126 F CB -0.203 38.806 39.000 0.015 0.000 0.987 126 F HN -0.011 nan 8.300 nan 0.000 0.475 127 L N -0.051 121.191 121.223 0.032 0.000 2.027 127 L HA -0.255 4.107 4.340 0.037 0.000 0.206 127 L C 2.483 179.278 176.870 -0.124 0.000 1.074 127 L CA 1.804 56.601 54.840 -0.072 0.000 0.745 127 L CB -1.011 41.061 42.059 0.021 0.000 0.898 127 L HN 0.302 nan 8.230 nan 0.000 0.433 128 N N -0.054 118.599 118.700 -0.078 0.000 2.166 128 N HA -0.202 4.560 4.740 0.037 0.000 0.186 128 N C 1.319 176.763 175.510 -0.111 0.000 1.019 128 N CA 1.430 54.432 53.050 -0.079 0.000 0.856 128 N CB 0.106 38.563 38.487 -0.050 0.000 0.993 128 N HN 0.281 nan 8.380 nan 0.000 0.426 129 D N 0.581 120.891 120.400 -0.149 0.000 2.078 129 D HA -0.149 4.513 4.640 0.037 0.000 0.193 129 D C 2.149 178.331 176.300 -0.196 0.000 0.990 129 D CA 1.558 55.443 54.000 -0.191 0.000 0.827 129 D CB -0.568 40.084 40.800 -0.247 0.000 0.975 129 D HN 0.303 nan 8.370 nan 0.000 0.451 130 V N -0.557 119.188 119.914 -0.282 0.000 2.407 130 V HA -0.210 3.932 4.120 0.037 0.000 0.248 130 V C 1.994 178.051 176.094 -0.061 0.000 1.055 130 V CA 1.520 63.718 62.300 -0.170 0.000 1.049 130 V CB -0.693 30.926 31.823 -0.340 0.000 0.662 130 V HN 0.031 nan 8.190 nan 0.000 0.455 131 K N 1.324 121.661 120.400 -0.106 0.000 2.025 131 K HA -0.101 4.241 4.320 0.037 0.000 0.207 131 K C 2.423 178.997 176.600 -0.044 0.000 1.049 131 K CA 2.151 58.394 56.287 -0.074 0.000 0.933 131 K CB -0.542 31.903 32.500 -0.092 0.000 0.714 131 K HN 0.787 nan 8.250 nan 0.000 0.438 132 T N -1.066 113.458 114.554 -0.050 0.000 2.978 132 T HA 0.057 4.429 4.350 0.037 0.000 0.262 132 T C 1.784 176.473 174.700 -0.019 0.000 1.063 132 T CA 0.548 62.626 62.100 -0.036 0.000 1.140 132 T CB -0.051 68.790 68.868 -0.046 0.000 0.886 132 T HN 0.046 nan 8.240 nan 0.000 0.470 133 L N -2.075 119.140 121.223 -0.012 0.000 2.556 133 L HA 0.426 4.788 4.340 0.037 0.000 0.226 133 L C 1.079 178.043 176.870 0.158 0.000 1.089 133 L CA 0.293 55.145 54.840 0.019 0.000 0.864 133 L CB 0.261 42.284 42.059 -0.060 0.000 1.067 133 L HN 0.206 nan 8.230 nan 0.000 0.477 134 Y N 0.187 120.478 120.300 -0.014 0.000 2.696 134 Y HA 0.196 4.768 4.550 0.038 0.000 0.255 134 Y C 0.189 176.100 175.900 0.018 0.000 1.103 134 Y CA -0.594 57.535 58.100 0.048 0.000 1.126 134 Y CB 0.457 39.005 38.460 0.146 0.000 1.197 134 Y HN 0.066 nan 8.280 nan 0.000 0.574 135 E N 1.068 121.263 120.200 -0.008 0.000 2.183 135 E HA -0.206 4.166 4.350 0.037 0.000 0.196 135 E C -1.181 175.411 176.600 -0.014 0.000 1.364 135 E CA 1.136 57.517 56.400 -0.032 0.000 0.700 135 E CB -1.180 28.473 29.700 -0.079 0.000 1.106 135 E HN 0.348 nan 8.360 nan 0.000 0.347 136 T N 1.868 116.425 114.554 0.006 0.000 2.807 136 T HA 0.411 4.783 4.350 0.037 0.000 0.279 136 T C -0.217 174.442 174.700 -0.068 0.000 0.993 136 T CA -0.758 61.339 62.100 -0.006 0.000 0.970 136 T CB 1.190 70.056 68.868 -0.004 0.000 0.950 136 T HN 0.161 nan 8.240 nan 0.000 0.441 137 E N 1.803 121.951 120.200 -0.086 0.000 2.197 137 E HA 0.510 4.882 4.350 0.037 0.000 0.281 137 E C -0.792 175.472 176.600 -0.560 0.000 0.995 137 E CA -0.730 55.479 56.400 -0.318 0.000 0.808 137 E CB 1.642 31.185 29.700 -0.262 0.000 1.093 137 E HN 0.259 nan 8.360 nan 0.000 0.394 138 V N 4.082 123.593 119.914 -0.672 0.000 2.435 138 V HA 0.411 4.553 4.120 0.037 0.000 0.290 138 V C -0.815 174.779 176.094 -0.833 0.000 1.030 138 V CA -0.660 61.300 62.300 -0.567 0.000 0.881 138 V CB 0.536 32.199 31.823 -0.267 0.000 0.983 138 V HN 0.510 nan 8.190 nan 0.000 0.445 139 F N 1.754 121.520 119.950 -0.307 0.000 2.518 139 F HA 0.455 5.004 4.527 0.036 0.000 0.323 139 F C 0.514 176.242 175.800 -0.120 0.000 1.129 139 F CA -0.540 57.306 58.000 -0.255 0.000 0.920 139 F CB 2.116 40.857 39.000 -0.431 0.000 1.160 139 F HN 0.401 nan 8.300 nan 0.000 0.440 140 S N 2.063 117.817 115.700 0.089 0.000 2.481 140 S HA 0.492 4.984 4.470 0.037 0.000 0.276 140 S C -0.307 174.305 174.600 0.021 0.000 1.247 140 S CA -0.012 58.213 58.200 0.042 0.000 1.053 140 S CB -0.037 63.167 63.200 0.007 0.000 0.925 140 S HN 0.645 nan 8.310 nan 0.000 0.491 141 T N 4.189 118.709 114.554 -0.057 0.000 2.848 141 T HA 0.251 4.623 4.350 0.037 0.000 0.285 141 T C -1.045 173.421 174.700 -0.391 0.000 0.995 141 T CA -0.696 61.250 62.100 -0.257 0.000 0.970 141 T CB 1.352 69.951 68.868 -0.449 0.000 0.976 141 T HN 0.576 nan 8.240 nan 0.000 0.441 142 D N 2.185 122.399 120.400 -0.310 0.000 2.422 142 D HA 0.215 4.877 4.640 0.037 0.000 0.227 142 D C 0.145 176.327 176.300 -0.197 0.000 1.190 142 D CA -0.806 53.079 54.000 -0.191 0.000 0.905 142 D CB 0.052 40.795 40.800 -0.095 0.000 1.034 142 D HN 0.348 nan 8.370 nan 0.000 0.507 143 F N 1.233 121.210 119.950 0.044 0.000 2.748 143 F HA -0.074 4.475 4.527 0.036 0.000 0.299 143 F C 2.641 178.469 175.800 0.047 0.000 1.154 143 F CA 0.395 58.424 58.000 0.048 0.000 1.446 143 F CB -0.303 38.734 39.000 0.061 0.000 1.112 143 F HN 0.365 nan 8.300 nan 0.000 0.584 144 S N -0.530 115.282 115.700 0.187 0.000 2.419 144 S HA -0.182 4.309 4.470 0.037 0.000 0.233 144 S C 1.184 175.839 174.600 0.091 0.000 1.016 144 S CA 0.960 59.240 58.200 0.133 0.000 0.974 144 S CB -0.479 62.791 63.200 0.116 0.000 0.786 144 S HN 0.305 nan 8.310 nan 0.000 0.492 145 N N 0.845 119.585 118.700 0.066 0.000 2.949 145 N HA 0.275 5.037 4.740 0.037 0.000 0.243 145 N C 0.285 175.827 175.510 0.053 0.000 1.113 145 N CA -0.372 52.703 53.050 0.041 0.000 0.980 145 N CB 0.485 38.978 38.487 0.010 0.000 1.256 145 N HN 0.284 nan 8.380 nan 0.000 0.508 146 I N 1.487 122.109 120.570 0.086 0.000 2.394 146 I HA -0.152 4.040 4.170 0.037 0.000 0.251 146 I C 2.109 178.265 176.117 0.066 0.000 1.136 146 I CA 1.183 62.555 61.300 0.120 0.000 1.425 146 I CB -0.215 37.853 38.000 0.113 0.000 1.079 146 I HN 0.429 nan 8.210 nan 0.000 0.425 147 S N 0.010 115.728 115.700 0.031 0.000 2.368 147 S HA -0.146 4.346 4.470 0.037 0.000 0.225 147 S C 2.266 176.856 174.600 -0.016 0.000 1.030 147 S CA 1.343 59.545 58.200 0.004 0.000 0.999 147 S CB -0.475 62.724 63.200 -0.001 0.000 0.844 147 S HN 0.582 nan 8.310 nan 0.000 0.459 148 A N 1.091 123.900 122.820 -0.019 0.000 1.930 148 A HA 0.292 4.634 4.320 0.037 0.000 0.217 148 A C 2.407 179.947 177.584 -0.072 0.000 1.175 148 A CA 1.652 53.663 52.037 -0.043 0.000 0.627 148 A CB -1.219 17.756 19.000 -0.041 0.000 0.815 148 A HN 0.693 nan 8.150 nan 0.000 0.443 149 A N 0.045 122.826 122.820 -0.066 0.000 1.877 149 A HA -0.183 4.159 4.320 0.037 0.000 0.216 149 A C 2.133 179.653 177.584 -0.106 0.000 1.186 149 A CA 2.030 53.997 52.037 -0.118 0.000 0.620 149 A CB -0.486 18.475 19.000 -0.065 0.000 0.822 149 A HN 0.539 nan 8.150 nan 0.000 0.443 150 K N -1.026 119.349 120.400 -0.042 0.000 2.057 150 K HA -0.249 4.093 4.320 0.037 0.000 0.207 150 K C 2.295 178.819 176.600 -0.126 0.000 1.049 150 K CA 1.807 58.046 56.287 -0.080 0.000 0.931 150 K CB -0.137 32.330 32.500 -0.056 0.000 0.714 150 K HN 0.415 nan 8.250 nan 0.000 0.440 151 Q N 1.213 120.952 119.800 -0.101 0.000 2.079 151 Q HA -0.182 4.180 4.340 0.037 0.000 0.200 151 Q C 1.759 177.688 176.000 -0.118 0.000 0.974 151 Q CA 1.963 57.707 55.803 -0.097 0.000 0.840 151 Q CB -0.070 28.625 28.738 -0.071 0.000 0.898 151 Q HN 0.437 nan 8.270 nan 0.000 0.430 152 E N -0.483 119.630 120.200 -0.145 0.000 2.058 152 E HA -0.200 4.172 4.350 0.037 0.000 0.194 152 E C 1.855 178.318 176.600 -0.227 0.000 0.997 152 E CA 1.466 57.767 56.400 -0.166 0.000 0.801 152 E CB -0.200 29.393 29.700 -0.178 0.000 0.746 152 E HN 0.503 nan 8.360 nan 0.000 0.450 153 I N 1.149 121.482 120.570 -0.395 0.000 2.202 153 I HA -0.252 3.939 4.170 0.037 0.000 0.242 153 I C 2.260 178.273 176.117 -0.173 0.000 1.091 153 I CA 0.784 61.761 61.300 -0.540 0.000 1.368 153 I CB -0.409 37.189 38.000 -0.669 0.000 1.058 153 I HN 0.127 nan 8.210 nan 0.000 0.410 154 N N 0.666 119.273 118.700 -0.154 0.000 2.104 154 N HA -0.155 4.606 4.740 0.037 0.000 0.190 154 N C 2.023 177.493 175.510 -0.066 0.000 1.024 154 N CA 1.571 54.563 53.050 -0.097 0.000 0.853 154 N CB -0.361 38.061 38.487 -0.109 0.000 1.008 154 N HN 0.198 nan 8.380 nan 0.000 0.424 155 S N -0.367 115.294 115.700 -0.066 0.000 2.383 155 S HA -0.138 4.354 4.470 0.037 0.000 0.227 155 S C 1.715 176.291 174.600 -0.041 0.000 1.026 155 S CA 0.866 59.033 58.200 -0.055 0.000 0.981 155 S CB -0.257 62.911 63.200 -0.053 0.000 0.818 155 S HN 0.506 nan 8.310 nan 0.000 0.472 156 H N 1.270 120.281 119.070 -0.099 0.000 2.321 156 H HA 0.010 4.589 4.556 0.037 0.000 0.300 156 H C 1.892 177.132 175.328 -0.147 0.000 1.087 156 H CA 1.746 57.744 56.048 -0.083 0.000 1.319 156 H CB -0.458 29.329 29.762 0.043 0.000 1.379 156 H HN 0.127 nan 8.280 nan 0.000 0.501 157 V N 0.680 120.532 119.914 -0.102 0.000 2.343 157 V HA -0.238 3.903 4.120 0.037 0.000 0.247 157 V C 2.420 178.390 176.094 -0.207 0.000 1.051 157 V CA 2.224 64.419 62.300 -0.175 0.000 1.036 157 V CB -0.539 31.315 31.823 0.051 0.000 0.654 157 V HN 0.552 nan 8.190 nan 0.000 0.451 158 E N -0.394 119.723 120.200 -0.138 0.000 2.058 158 E HA -0.280 4.092 4.350 0.037 0.000 0.194 158 E C 2.280 178.779 176.600 -0.169 0.000 0.997 158 E CA 1.733 58.061 56.400 -0.120 0.000 0.801 158 E CB -0.183 29.465 29.700 -0.088 0.000 0.746 158 E HN 0.466 nan 8.360 nan 0.000 0.450 159 M N 0.427 119.900 119.600 -0.212 0.000 2.086 159 M HA -0.180 4.321 4.480 0.037 0.000 0.261 159 M C 1.809 177.932 176.300 -0.294 0.000 1.067 159 M CA 1.605 56.770 55.300 -0.225 0.000 1.116 159 M CB -0.273 32.206 32.600 -0.203 0.000 1.348 159 M HN 0.116 nan 8.290 nan 0.000 0.407 160 Q N -0.283 119.241 119.800 -0.459 0.000 2.369 160 Q HA -0.046 4.316 4.340 0.037 0.000 0.206 160 Q C 1.510 177.345 176.000 -0.276 0.000 0.963 160 Q CA 1.758 57.269 55.803 -0.486 0.000 0.894 160 Q CB -0.599 27.494 28.738 -1.076 0.000 0.965 160 Q HN 0.715 nan 8.270 nan 0.000 0.475 161 T N -2.046 112.379 114.554 -0.215 0.000 3.244 161 T HA 0.161 4.532 4.350 0.037 0.000 0.254 161 T C 0.193 174.768 174.700 -0.209 0.000 1.024 161 T CA -0.483 61.567 62.100 -0.082 0.000 0.920 161 T CB 0.200 69.091 68.868 0.038 0.000 1.042 161 T HN -0.037 nan 8.240 nan 0.000 0.572 162 K N 0.854 121.066 120.400 -0.313 0.000 3.035 162 K HA -0.209 4.133 4.320 0.037 0.000 0.262 162 K C 1.227 177.728 176.600 -0.165 0.000 1.024 162 K CA 0.804 56.907 56.287 -0.308 0.000 0.748 162 K CB -2.486 29.691 32.500 -0.538 0.000 1.247 162 K HN 1.173 nan 8.250 nan 0.000 0.482 163 G N -0.462 108.263 108.800 -0.126 0.000 2.179 163 G HA2 -0.368 3.614 3.960 0.037 0.000 0.260 163 G HA3 -0.368 3.614 3.960 0.037 0.000 0.260 163 G C 0.896 175.768 174.900 -0.047 0.000 0.977 163 G CA 0.668 45.719 45.100 -0.082 0.000 0.641 163 G HN 0.301 nan 8.290 nan 0.000 0.533 164 K N -0.392 119.996 120.400 -0.019 0.000 2.262 164 K HA 0.277 4.619 4.320 0.037 0.000 0.200 164 K C 1.061 177.678 176.600 0.028 0.000 1.049 164 K CA 0.712 57.013 56.287 0.024 0.000 0.979 164 K CB 0.424 32.980 32.500 0.093 0.000 0.773 164 K HN 0.412 nan 8.250 nan 0.000 0.474 165 V N 2.838 122.765 119.914 0.022 0.000 2.294 165 V HA 0.214 4.356 4.120 0.037 0.000 0.272 165 V C -0.225 175.862 176.094 -0.011 0.000 1.027 165 V CA -0.744 61.568 62.300 0.020 0.000 0.823 165 V CB 1.379 33.233 31.823 0.051 0.000 1.030 165 V HN -0.230 nan 8.190 nan 0.000 0.457 166 V N 3.289 123.192 119.914 -0.019 0.000 2.483 166 V HA 0.733 4.875 4.120 0.037 0.000 0.295 166 V C 1.119 177.188 176.094 -0.041 0.000 1.035 166 V CA 0.217 62.496 62.300 -0.035 0.000 0.896 166 V CB 1.330 33.132 31.823 -0.036 0.000 0.986 166 V HN 1.075 nan 8.190 nan 0.000 0.447 167 G N 3.486 112.254 108.800 -0.055 0.000 2.323 167 G HA2 -0.246 3.736 3.960 0.037 0.000 0.292 167 G HA3 -0.246 3.736 3.960 0.037 0.000 0.292 167 G C 0.551 175.402 174.900 -0.081 0.000 1.040 167 G CA 0.584 45.642 45.100 -0.070 0.000 0.942 167 G HN 0.934 nan 8.290 nan 0.000 0.506 168 L N -0.278 120.899 121.223 -0.077 0.000 2.021 168 L HA 0.082 4.444 4.340 0.037 0.000 0.215 168 L C 1.665 178.430 176.870 -0.175 0.000 1.074 168 L CA 1.910 56.703 54.840 -0.078 0.000 0.760 168 L CB -0.068 41.974 42.059 -0.028 0.000 0.889 168 L HN 0.480 nan 8.230 nan 0.000 0.433 169 I N 0.174 120.575 120.570 -0.283 0.000 2.304 169 I HA 0.103 4.294 4.170 0.037 0.000 0.291 169 I C 0.832 176.798 176.117 -0.250 0.000 1.018 169 I CA -0.419 60.609 61.300 -0.453 0.000 1.260 169 I CB 1.216 38.816 38.000 -0.666 0.000 1.390 169 I HN 0.251 nan 8.210 nan 0.000 0.475 170 Q N 3.431 123.121 119.800 -0.183 0.000 2.134 170 Q HA 0.143 4.505 4.340 0.037 0.000 0.195 170 Q C -0.165 175.786 176.000 -0.081 0.000 0.958 170 Q CA 1.169 56.910 55.803 -0.103 0.000 0.840 170 Q CB 0.443 29.142 28.738 -0.065 0.000 0.918 170 Q HN 0.602 nan 8.270 nan 0.000 0.467 171 D N 0.060 120.417 120.400 -0.071 0.000 2.738 171 D HA 0.367 5.029 4.640 0.037 0.000 0.237 171 D C -1.090 175.206 176.300 -0.007 0.000 1.123 171 D CA -0.529 53.455 54.000 -0.028 0.000 0.856 171 D CB 2.389 43.193 40.800 0.006 0.000 1.552 171 D HN -0.080 nan 8.370 nan 0.000 0.480 172 L N 1.749 122.982 121.223 0.017 0.000 2.356 172 L HA 0.305 4.667 4.340 0.037 0.000 0.277 172 L C -0.159 176.752 176.870 0.068 0.000 0.996 172 L CA -0.536 54.347 54.840 0.073 0.000 0.822 172 L CB 1.380 43.478 42.059 0.064 0.000 1.256 172 L HN 0.141 nan 8.230 nan 0.000 0.413 173 K N 6.418 126.862 120.400 0.073 0.000 2.436 173 K HA 0.118 4.459 4.320 0.037 0.000 0.275 173 K C -1.629 174.985 176.600 0.024 0.000 0.999 173 K CA -1.002 55.309 56.287 0.039 0.000 0.980 173 K CB 0.539 33.055 32.500 0.026 0.000 0.919 173 K HN 0.462 nan 8.250 nan 0.000 0.484 174 P HA -0.148 nan 4.420 nan 0.000 0.221 174 P C 0.213 177.532 177.300 0.032 0.000 1.150 174 P CA 1.321 64.445 63.100 0.040 0.000 0.800 174 P CB 0.095 31.817 31.700 0.036 0.000 0.787 175 N N -1.014 117.690 118.700 0.006 0.000 2.314 175 N HA 0.001 4.763 4.740 0.037 0.000 0.200 175 N C -0.162 175.306 175.510 -0.071 0.000 1.135 175 N CA 0.114 53.160 53.050 -0.007 0.000 0.835 175 N CB -1.344 37.143 38.487 -0.001 0.000 0.989 175 N HN -0.112 nan 8.380 nan 0.000 0.478 176 T N 1.968 116.436 114.554 -0.143 0.000 2.908 176 T HA 0.103 4.475 4.350 0.037 0.000 0.301 176 T C 1.521 175.887 174.700 -0.557 0.000 1.019 176 T CA 0.044 61.927 62.100 -0.361 0.000 1.152 176 T CB 0.488 69.070 68.868 -0.476 0.000 0.966 176 T HN 0.457 nan 8.240 nan 0.000 0.540 177 I N -0.236 120.048 120.570 -0.477 0.000 4.327 177 I HA 0.537 4.728 4.170 0.037 0.000 0.331 177 I C 0.057 176.075 176.117 -0.164 0.000 1.348 177 I CA -0.303 60.839 61.300 -0.263 0.000 1.152 177 I CB 0.460 38.440 38.000 -0.033 0.000 1.151 177 I HN 0.462 nan 8.210 nan 0.000 0.410 178 M N 1.874 121.293 119.600 -0.301 0.000 2.414 178 M HA 0.572 5.074 4.480 0.037 0.000 0.287 178 M C -2.288 173.999 176.300 -0.022 0.000 1.181 178 M CA -0.507 54.794 55.300 0.001 0.000 0.933 178 M CB 2.911 35.510 32.600 -0.001 0.000 1.732 178 M HN -0.121 nan 8.290 nan 0.000 0.486 179 V N 4.579 124.648 119.914 0.259 0.000 2.638 179 V HA 0.562 4.704 4.120 0.037 0.000 0.306 179 V C -1.112 175.190 176.094 0.346 0.000 1.052 179 V CA -0.711 61.747 62.300 0.264 0.000 0.885 179 V CB 2.008 34.096 31.823 0.443 0.000 0.999 179 V HN 0.830 nan 8.190 nan 0.000 0.424 180 L N 6.552 127.892 121.223 0.195 0.000 2.313 180 L HA 0.860 5.221 4.340 0.037 0.000 0.283 180 L C -0.641 176.394 176.870 0.275 0.000 1.013 180 L CA -0.517 54.456 54.840 0.221 0.000 0.816 180 L CB 1.618 43.731 42.059 0.090 0.000 1.236 180 L HN 0.641 nan 8.230 nan 0.000 0.419 181 V N 2.053 122.189 119.914 0.370 0.000 2.735 181 V HA 0.611 4.753 4.120 0.037 0.000 0.310 181 V C -0.924 175.292 176.094 0.203 0.000 1.061 181 V CA -0.717 61.813 62.300 0.384 0.000 0.913 181 V CB 1.694 33.861 31.823 0.574 0.000 1.005 181 V HN 0.869 nan 8.190 nan 0.000 0.428 182 N N 2.384 121.168 118.700 0.140 0.000 2.319 182 N HA 0.599 5.361 4.740 0.037 0.000 0.305 182 N C -1.758 173.773 175.510 0.035 0.000 1.103 182 N CA -0.331 52.671 53.050 -0.081 0.000 0.815 182 N CB 2.583 41.082 38.487 0.019 0.000 1.288 182 N HN 0.892 nan 8.380 nan 0.000 0.493 183 Y N 0.833 121.243 120.300 0.183 0.000 2.524 183 Y HA 0.661 5.232 4.550 0.035 0.000 0.347 183 Y C -0.755 175.234 175.900 0.149 0.000 1.005 183 Y CA -1.134 57.067 58.100 0.169 0.000 1.025 183 Y CB 1.350 39.893 38.460 0.139 0.000 1.275 183 Y HN 0.338 nan 8.280 nan 0.000 0.460 184 I N 2.791 123.554 120.570 0.321 0.000 2.582 184 I HA 0.425 4.617 4.170 0.037 0.000 0.292 184 I C -1.627 174.662 176.117 0.285 0.000 1.066 184 I CA -0.550 60.900 61.300 0.251 0.000 1.053 184 I CB 1.753 39.857 38.000 0.174 0.000 1.241 184 I HN 0.952 nan 8.210 nan 0.000 0.421 185 H N 7.470 126.644 119.070 0.172 0.000 2.600 185 H HA 0.430 5.009 4.556 0.038 0.000 0.357 185 H C -2.318 173.118 175.328 0.180 0.000 1.106 185 H CA -0.566 55.570 56.048 0.147 0.000 1.193 185 H CB 2.194 32.005 29.762 0.083 0.000 1.594 185 H HN 0.601 nan 8.280 nan 0.000 0.526 186 F N 5.202 124.719 119.950 -0.722 0.000 2.557 186 F HA 0.419 4.965 4.527 0.031 0.000 0.316 186 F C -1.636 173.791 175.800 -0.622 0.000 1.141 186 F CA -0.593 57.104 58.000 -0.506 0.000 0.922 186 F CB 1.242 40.077 39.000 -0.275 0.000 1.194 186 F HN 0.484 nan 8.300 nan 0.000 0.443 187 K N 5.291 125.069 120.400 -1.037 0.000 2.535 187 K HA 0.861 5.202 4.320 0.037 0.000 0.250 187 K C -2.021 174.015 176.600 -0.941 0.000 0.948 187 K CA -0.633 55.164 56.287 -0.817 0.000 0.796 187 K CB 1.784 34.080 32.500 -0.340 0.000 1.216 187 K HN 0.837 nan 8.250 nan 0.000 0.432 188 A N 3.222 125.465 122.820 -0.962 0.000 2.572 188 A HA 0.567 4.909 4.320 0.037 0.000 0.295 188 A C -1.747 175.576 177.584 -0.435 0.000 1.072 188 A CA -0.791 50.780 52.037 -0.777 0.000 0.691 188 A CB 1.866 20.145 19.000 -1.203 0.000 1.291 188 A HN 0.600 nan 8.150 nan 0.000 0.404 189 Q N 0.206 119.906 119.800 -0.167 0.000 2.245 189 Q HA 0.464 4.826 4.340 0.037 0.000 0.256 189 Q C -1.238 174.864 176.000 0.169 0.000 0.942 189 Q CA 0.072 55.852 55.803 -0.039 0.000 0.896 189 Q CB 1.018 29.766 28.738 0.017 0.000 1.272 189 Q HN 0.677 nan 8.270 nan 0.000 0.442 190 W N 1.131 122.612 121.300 0.302 0.000 2.231 190 W HA 0.154 4.820 4.660 0.010 0.000 0.341 190 W C 1.254 177.840 176.519 0.112 0.000 1.298 190 W CA -0.097 57.364 57.345 0.193 0.000 1.266 190 W CB 0.489 30.034 29.460 0.142 0.000 1.172 190 W HN 0.865 nan 8.180 nan 0.000 0.568 191 A N 3.003 126.029 122.820 0.344 0.000 1.917 191 A HA -0.202 4.140 4.320 0.037 0.000 0.219 191 A C 0.956 178.608 177.584 0.112 0.000 1.182 191 A CA 1.303 53.449 52.037 0.182 0.000 0.633 191 A CB -0.328 18.751 19.000 0.132 0.000 0.819 191 A HN 0.677 nan 8.150 nan 0.000 0.448 192 N N 0.371 119.126 118.700 0.091 0.000 2.776 192 N HA 0.321 5.083 4.740 0.037 0.000 0.245 192 N C -3.122 172.353 175.510 -0.058 0.000 1.121 192 N CA -1.163 51.859 53.050 -0.046 0.000 0.852 192 N CB 1.260 39.619 38.487 -0.213 0.000 1.142 192 N HN 0.119 nan 8.380 nan 0.000 0.514 193 P HA 0.108 nan 4.420 nan 0.000 0.270 193 P C -0.351 176.939 177.300 -0.018 0.000 1.223 193 P CA 0.160 63.383 63.100 0.205 0.000 0.785 193 P CB 0.478 32.320 31.700 0.237 0.000 0.923 194 F N 0.212 120.234 119.950 0.120 0.000 2.389 194 F HA 0.165 4.722 4.527 0.050 0.000 0.337 194 F C 1.323 177.158 175.800 0.058 0.000 1.112 194 F CA 0.069 58.094 58.000 0.042 0.000 1.192 194 F CB 0.333 39.351 39.000 0.029 0.000 1.185 194 F HN 0.196 nan 8.300 nan 0.000 0.552 195 D N 4.654 125.167 120.400 0.189 0.000 2.316 195 D HA 0.144 4.806 4.640 0.037 0.000 0.245 195 D C -1.566 174.818 176.300 0.140 0.000 1.171 195 D CA -2.408 51.667 54.000 0.125 0.000 0.856 195 D CB 1.361 42.196 40.800 0.058 0.000 1.090 195 D HN 0.135 nan 8.370 nan 0.000 0.476 196 P HA -0.152 nan 4.420 nan 0.000 0.222 196 P C 1.192 178.544 177.300 0.087 0.000 1.147 196 P CA 0.714 63.880 63.100 0.110 0.000 0.790 196 P CB 0.082 31.841 31.700 0.098 0.000 0.780 197 S N -0.159 115.586 115.700 0.074 0.000 2.474 197 S HA -0.075 4.416 4.470 0.037 0.000 0.235 197 S C 1.629 176.270 174.600 0.069 0.000 0.997 197 S CA 0.790 59.027 58.200 0.061 0.000 0.949 197 S CB -0.776 62.452 63.200 0.046 0.000 0.766 197 S HN 0.215 nan 8.310 nan 0.000 0.517 198 K N 0.778 121.227 120.400 0.082 0.000 2.358 198 K HA 0.177 4.519 4.320 0.037 0.000 0.197 198 K C -0.268 176.418 176.600 0.142 0.000 1.025 198 K CA 0.010 56.358 56.287 0.101 0.000 1.104 198 K CB 0.492 33.024 32.500 0.054 0.000 0.855 198 K HN 0.240 nan 8.250 nan 0.000 0.531 199 T N 2.037 116.661 114.554 0.117 0.000 2.814 199 T HA 0.048 4.420 4.350 0.037 0.000 0.297 199 T C -0.178 174.582 174.700 0.100 0.000 0.956 199 T CA -0.185 61.978 62.100 0.105 0.000 1.123 199 T CB 1.032 69.945 68.868 0.076 0.000 0.902 199 T HN 0.055 nan 8.240 nan 0.000 0.528 200 E N 2.677 122.942 120.200 0.108 0.000 2.259 200 E HA 0.105 4.477 4.350 0.037 0.000 0.281 200 E C 0.452 177.092 176.600 0.067 0.000 1.037 200 E CA -0.363 56.089 56.400 0.088 0.000 0.854 200 E CB 0.476 30.231 29.700 0.091 0.000 1.051 200 E HN 0.394 nan 8.360 nan 0.000 0.409 201 D N 2.147 122.580 120.400 0.055 0.000 2.123 201 D HA -0.110 4.552 4.640 0.037 0.000 0.196 201 D C -0.080 176.246 176.300 0.043 0.000 0.992 201 D CA 1.223 55.251 54.000 0.047 0.000 0.833 201 D CB 0.132 40.956 40.800 0.040 0.000 0.954 201 D HN 0.259 nan 8.370 nan 0.000 0.455 202 S N -0.480 115.243 115.700 0.039 0.000 2.775 202 S HA 0.473 4.965 4.470 0.037 0.000 0.277 202 S C -1.107 173.510 174.600 0.029 0.000 1.156 202 S CA -0.506 57.714 58.200 0.033 0.000 1.081 202 S CB 0.698 63.913 63.200 0.026 0.000 1.054 202 S HN -0.087 nan 8.310 nan 0.000 0.482 203 S N 2.334 118.054 115.700 0.034 0.000 2.570 203 S HA 0.594 5.086 4.470 0.037 0.000 0.286 203 S C -0.574 174.049 174.600 0.037 0.000 1.099 203 S CA -0.665 57.548 58.200 0.022 0.000 0.913 203 S CB 1.957 65.169 63.200 0.020 0.000 1.085 203 S HN 0.634 nan 8.310 nan 0.000 0.480 204 S N 1.726 117.434 115.700 0.013 0.000 2.528 204 S HA 0.494 4.985 4.470 0.037 0.000 0.277 204 S C -0.933 173.707 174.600 0.066 0.000 1.297 204 S CA -0.257 57.961 58.200 0.029 0.000 1.052 204 S CB -0.016 63.175 63.200 -0.015 0.000 0.917 204 S HN 0.520 nan 8.310 nan 0.000 0.492 205 F N 3.591 123.510 119.950 -0.053 0.000 2.507 205 F HA 0.500 5.047 4.527 0.035 0.000 0.328 205 F C -0.813 174.958 175.800 -0.049 0.000 1.136 205 F CA -1.147 56.816 58.000 -0.061 0.000 0.930 205 F CB 0.825 39.781 39.000 -0.073 0.000 1.166 205 F HN 0.375 nan 8.300 nan 0.000 0.436 206 L N 8.083 129.154 121.223 -0.254 0.000 2.369 206 L HA 0.286 4.648 4.340 0.037 0.000 0.279 206 L C 0.695 177.578 176.870 0.021 0.000 1.108 206 L CA 0.388 55.161 54.840 -0.112 0.000 0.852 206 L CB 0.582 42.528 42.059 -0.189 0.000 1.169 206 L HN 0.742 nan 8.230 nan 0.000 0.452 207 I N 0.100 120.747 120.570 0.128 0.000 3.708 207 I HA 0.400 4.592 4.170 0.037 0.000 0.302 207 I C -0.401 175.766 176.117 0.084 0.000 1.255 207 I CA -0.011 61.385 61.300 0.160 0.000 1.362 207 I CB 0.198 38.286 38.000 0.147 0.000 1.100 207 I HN 0.599 nan 8.210 nan 0.000 0.434 208 D N -0.245 120.183 120.400 0.046 0.000 2.692 208 D HA 0.140 4.802 4.640 0.037 0.000 0.303 208 D C 0.476 176.780 176.300 0.007 0.000 1.278 208 D CA -0.816 53.201 54.000 0.027 0.000 0.852 208 D CB 1.147 41.965 40.800 0.030 0.000 1.375 208 D HN -0.110 nan 8.370 nan 0.000 0.453 209 K N -1.278 119.124 120.400 0.004 0.000 2.113 209 K HA -0.152 4.190 4.320 0.037 0.000 0.208 209 K C 1.091 177.686 176.600 -0.009 0.000 1.047 209 K CA 2.222 58.505 56.287 -0.006 0.000 0.928 209 K CB -0.321 32.177 32.500 -0.003 0.000 0.716 209 K HN 0.586 nan 8.250 nan 0.000 0.446 210 T N -2.869 111.684 114.554 -0.002 0.000 3.084 210 T HA 0.196 4.568 4.350 0.037 0.000 0.270 210 T C -0.173 174.528 174.700 0.001 0.000 1.008 210 T CA -0.620 61.478 62.100 -0.003 0.000 0.900 210 T CB 0.670 69.538 68.868 -0.000 0.000 1.084 210 T HN -0.065 nan 8.240 nan 0.000 0.538 211 T N 2.702 117.260 114.554 0.007 0.000 2.921 211 T HA 0.616 4.988 4.350 0.037 0.000 0.297 211 T C -0.412 174.303 174.700 0.026 0.000 1.013 211 T CA -0.704 61.406 62.100 0.016 0.000 0.990 211 T CB 1.952 70.834 68.868 0.023 0.000 1.023 211 T HN 0.452 nan 8.240 nan 0.000 0.447 212 T N -0.604 113.967 114.554 0.028 0.000 2.932 212 T HA 0.860 5.232 4.350 0.037 0.000 0.289 212 T C 0.069 174.805 174.700 0.060 0.000 1.039 212 T CA -0.852 61.278 62.100 0.049 0.000 1.024 212 T CB 1.393 70.277 68.868 0.027 0.000 1.090 212 T HN 0.638 nan 8.240 nan 0.000 0.496 213 V N -0.804 119.165 119.914 0.093 0.000 3.046 213 V HA 0.702 4.844 4.120 0.037 0.000 0.316 213 V C -0.902 175.233 176.094 0.068 0.000 1.104 213 V CA -1.176 61.162 62.300 0.063 0.000 1.006 213 V CB 1.846 33.692 31.823 0.038 0.000 1.058 213 V HN 0.880 nan 8.190 nan 0.000 0.440 214 Q N 1.889 121.713 119.800 0.040 0.000 2.257 214 Q HA 0.697 5.059 4.340 0.037 0.000 0.255 214 Q C -0.390 175.628 176.000 0.030 0.000 0.920 214 Q CA -0.312 55.514 55.803 0.039 0.000 0.927 214 Q CB 1.839 30.594 28.738 0.028 0.000 1.229 214 Q HN 1.182 nan 8.270 nan 0.000 0.433 215 V N -0.536 119.402 119.914 0.040 0.000 3.007 215 V HA 0.717 4.859 4.120 0.037 0.000 0.311 215 V C -2.811 173.313 176.094 0.050 0.000 1.120 215 V CA -2.969 59.350 62.300 0.032 0.000 0.980 215 V CB 2.103 33.921 31.823 -0.008 0.000 1.033 215 V HN 0.463 nan 8.190 nan 0.000 0.429 216 P HA 0.430 nan 4.420 nan 0.000 0.271 216 P C -0.854 176.481 177.300 0.058 0.000 1.216 216 P CA -0.038 63.097 63.100 0.058 0.000 0.771 216 P CB 0.526 32.263 31.700 0.060 0.000 0.864 217 M N 4.615 124.255 119.600 0.066 0.000 2.078 217 M HA 0.361 4.863 4.480 0.037 0.000 0.320 217 M C -0.767 175.574 176.300 0.069 0.000 0.969 217 M CA -0.495 54.852 55.300 0.080 0.000 0.929 217 M CB 0.507 33.181 32.600 0.124 0.000 1.504 217 M HN 0.235 nan 8.290 nan 0.000 0.419 218 M N 3.240 122.799 119.600 -0.068 0.000 2.241 218 M HA 0.294 4.796 4.480 0.037 0.000 0.335 218 M C -0.314 175.985 176.300 -0.003 0.000 1.122 218 M CA -0.038 55.156 55.300 -0.177 0.000 1.164 218 M CB 0.778 32.899 32.600 -0.799 0.000 1.459 218 M HN 0.610 nan 8.290 nan 0.000 0.461 219 H N 1.765 120.854 119.070 0.033 0.000 3.017 219 H HA 0.381 4.960 4.556 0.038 0.000 0.340 219 H C -1.813 173.527 175.328 0.020 0.000 1.014 219 H CA -0.645 55.318 56.048 -0.142 0.000 1.341 219 H CB 1.580 31.171 29.762 -0.285 0.000 1.739 219 H HN 0.830 nan 8.280 nan 0.000 0.506 220 Q N 4.777 124.490 119.800 -0.146 0.000 2.511 220 Q HA 0.436 4.798 4.340 0.037 0.000 0.289 220 Q C -1.794 174.063 176.000 -0.237 0.000 1.021 220 Q CA -1.278 54.338 55.803 -0.312 0.000 0.785 220 Q CB 2.924 31.473 28.738 -0.315 0.000 1.472 220 Q HN 0.515 nan 8.270 nan 0.000 0.411 221 M N 1.836 121.325 119.600 -0.185 0.000 2.018 221 M HA 0.489 4.991 4.480 0.037 0.000 0.311 221 M C -1.218 175.146 176.300 0.106 0.000 0.928 221 M CA -0.195 55.092 55.300 -0.023 0.000 0.911 221 M CB 1.587 34.138 32.600 -0.082 0.000 1.447 221 M HN 0.562 nan 8.290 nan 0.000 0.407 222 E N 1.547 121.817 120.200 0.117 0.000 2.458 222 E HA 0.365 4.736 4.350 0.037 0.000 0.278 222 E C -1.310 175.036 176.600 -0.423 0.000 1.004 222 E CA -0.896 55.418 56.400 -0.144 0.000 0.823 222 E CB 1.863 31.225 29.700 -0.563 0.000 1.396 222 E HN 0.541 nan 8.360 nan 0.000 0.463 223 Q N 0.826 120.101 119.800 -0.875 0.000 2.295 223 Q HA 0.366 4.728 4.340 0.037 0.000 0.259 223 Q C -1.157 174.397 176.000 -0.744 0.000 0.976 223 Q CA 0.152 55.437 55.803 -0.864 0.000 0.923 223 Q CB 0.537 28.654 28.738 -1.036 0.000 1.185 223 Q HN 0.317 nan 8.270 nan 0.000 0.410 224 Y N 0.483 120.632 120.300 -0.252 0.000 2.512 224 Y HA 0.276 4.854 4.550 0.046 0.000 0.348 224 Y C -0.813 175.059 175.900 -0.047 0.000 0.990 224 Y CA -1.111 56.912 58.100 -0.128 0.000 1.033 224 Y CB 1.151 39.560 38.460 -0.086 0.000 1.259 224 Y HN 0.474 nan 8.280 nan 0.000 0.461 225 Y N 2.497 122.905 120.300 0.181 0.000 2.544 225 Y HA 0.295 4.854 4.550 0.015 0.000 0.330 225 Y C 0.397 176.408 175.900 0.185 0.000 1.136 225 Y CA 0.572 58.744 58.100 0.121 0.000 1.417 225 Y CB -0.159 38.342 38.460 0.068 0.000 1.229 225 Y HN 0.675 nan 8.280 nan 0.000 0.532 226 H N 1.136 120.280 119.070 0.123 0.000 2.981 226 H HA 0.777 5.353 4.556 0.033 0.000 0.327 226 H C -1.920 173.406 175.328 -0.004 0.000 1.342 226 H CA -1.525 54.541 56.048 0.030 0.000 1.123 226 H CB 1.201 30.965 29.762 0.003 0.000 1.851 226 H HN 0.427 nan 8.280 nan 0.000 0.531 227 L N -1.277 119.899 121.223 -0.079 0.000 2.671 227 L HA 0.761 5.123 4.340 0.037 0.000 0.259 227 L C -1.823 174.996 176.870 -0.084 0.000 1.021 227 L CA -1.163 53.590 54.840 -0.144 0.000 0.871 227 L CB 1.465 43.432 42.059 -0.154 0.000 1.472 227 L HN 0.563 nan 8.230 nan 0.000 0.410 228 V N 1.234 121.111 119.914 -0.061 0.000 2.384 228 V HA 0.409 4.550 4.120 0.037 0.000 0.287 228 V C -0.739 175.330 176.094 -0.042 0.000 1.020 228 V CA -0.223 62.049 62.300 -0.047 0.000 0.850 228 V CB 1.212 33.033 31.823 -0.004 0.000 0.987 228 V HN 0.868 nan 8.190 nan 0.000 0.436 229 D N 4.749 125.122 120.400 -0.046 0.000 2.325 229 D HA 0.229 4.891 4.640 0.037 0.000 0.251 229 D C 0.846 177.180 176.300 0.056 0.000 1.196 229 D CA -0.104 53.926 54.000 0.050 0.000 0.866 229 D CB 1.492 42.394 40.800 0.169 0.000 1.101 229 D HN 0.493 nan 8.370 nan 0.000 0.476 230 M N 2.576 122.209 119.600 0.054 0.000 2.419 230 M HA -0.063 4.439 4.480 0.037 0.000 0.264 230 M C 1.664 177.990 176.300 0.044 0.000 1.082 230 M CA 0.770 56.094 55.300 0.039 0.000 1.119 230 M CB 0.174 32.792 32.600 0.031 0.000 1.398 230 M HN 0.321 nan 8.290 nan 0.000 0.453 231 E N 1.158 121.394 120.200 0.060 0.000 2.060 231 E HA -0.010 4.362 4.350 0.037 0.000 0.189 231 E C 1.609 178.243 176.600 0.057 0.000 0.974 231 E CA 1.015 57.446 56.400 0.051 0.000 0.808 231 E CB 0.051 29.781 29.700 0.050 0.000 0.768 231 E HN 0.450 nan 8.360 nan 0.000 0.453 232 L N 0.465 121.741 121.223 0.088 0.000 2.567 232 L HA 0.176 4.538 4.340 0.037 0.000 0.225 232 L C -0.054 176.862 176.870 0.077 0.000 1.119 232 L CA -0.082 54.814 54.840 0.094 0.000 0.871 232 L CB -0.258 41.898 42.059 0.161 0.000 1.036 232 L HN 0.108 nan 8.230 nan 0.000 0.459 233 N N 1.269 120.004 118.700 0.059 0.000 2.696 233 N HA -0.162 4.600 4.740 0.037 0.000 0.256 233 N C -0.552 174.977 175.510 0.032 0.000 1.031 233 N CA 1.121 54.193 53.050 0.036 0.000 0.730 233 N CB -1.448 37.056 38.487 0.029 0.000 0.894 233 N HN 0.533 nan 8.380 nan 0.000 0.544 234 C N -2.540 116.774 119.300 0.023 0.000 2.985 234 C HA 0.673 5.155 4.460 0.037 0.000 0.314 234 C C 0.472 175.418 174.990 -0.072 0.000 1.215 234 C CA -0.784 58.229 59.018 -0.008 0.000 1.414 234 C CB 1.690 29.444 27.740 0.023 0.000 1.842 234 C HN 0.327 nan 8.230 nan 0.000 0.477 235 T N 2.138 116.647 114.554 -0.076 0.000 2.845 235 T HA 0.599 4.971 4.350 0.037 0.000 0.288 235 T C -0.213 174.382 174.700 -0.175 0.000 0.980 235 T CA -0.168 61.874 62.100 -0.096 0.000 1.071 235 T CB 1.132 69.975 68.868 -0.042 0.000 0.941 235 T HN 0.744 nan 8.240 nan 0.000 0.487 236 V N 4.675 124.438 119.914 -0.253 0.000 2.487 236 V HA 0.579 4.721 4.120 0.037 0.000 0.298 236 V C -0.632 175.397 176.094 -0.108 0.000 1.028 236 V CA -0.878 61.224 62.300 -0.329 0.000 0.860 236 V CB 1.570 32.917 31.823 -0.793 0.000 0.991 236 V HN 0.687 nan 8.190 nan 0.000 0.427 237 L N 4.273 125.492 121.223 -0.006 0.000 2.362 237 L HA 0.616 4.978 4.340 0.037 0.000 0.275 237 L C -0.437 176.512 176.870 0.132 0.000 0.998 237 L CA 0.020 54.888 54.840 0.046 0.000 0.820 237 L CB 1.888 43.904 42.059 -0.071 0.000 1.270 237 L HN 0.796 nan 8.230 nan 0.000 0.415 238 Q N 5.296 125.188 119.800 0.154 0.000 2.290 238 Q HA 0.569 4.931 4.340 0.037 0.000 0.259 238 Q C -1.591 174.531 176.000 0.203 0.000 0.941 238 Q CA -0.522 55.401 55.803 0.200 0.000 0.912 238 Q CB 1.332 30.192 28.738 0.204 0.000 1.244 238 Q HN 0.786 nan 8.270 nan 0.000 0.441 239 M N 3.699 123.420 119.600 0.202 0.000 2.078 239 M HA 0.314 4.816 4.480 0.037 0.000 0.320 239 M C -1.207 175.201 176.300 0.179 0.000 0.969 239 M CA -0.842 54.553 55.300 0.159 0.000 0.929 239 M CB 1.555 34.115 32.600 -0.067 0.000 1.504 239 M HN 0.521 nan 8.290 nan 0.000 0.419 240 D N 2.215 122.736 120.400 0.203 0.000 2.345 240 D HA 0.207 4.868 4.640 0.037 0.000 0.247 240 D C -0.660 175.729 176.300 0.148 0.000 1.108 240 D CA 0.471 54.572 54.000 0.167 0.000 0.894 240 D CB 0.728 41.639 40.800 0.184 0.000 1.203 240 D HN 0.327 nan 8.370 nan 0.000 0.430 241 Y N -0.135 120.369 120.300 0.341 0.000 2.340 241 Y HA 0.054 4.622 4.550 0.029 0.000 0.327 241 Y C 2.097 178.097 175.900 0.167 0.000 1.321 241 Y CA -0.468 57.774 58.100 0.236 0.000 1.433 241 Y CB 0.714 39.263 38.460 0.148 0.000 1.373 241 Y HN 0.319 nan 8.280 nan 0.000 0.538 242 S N -0.621 115.247 115.700 0.280 0.000 2.481 242 S HA 0.090 4.582 4.470 0.037 0.000 0.231 242 S C 0.047 174.729 174.600 0.137 0.000 0.996 242 S CA 0.577 58.879 58.200 0.170 0.000 0.942 242 S CB -0.069 63.203 63.200 0.119 0.000 0.768 242 S HN 0.532 nan 8.310 nan 0.000 0.520 243 K N 0.668 121.159 120.400 0.151 0.000 2.561 243 K HA 0.288 4.630 4.320 0.037 0.000 0.254 243 K C -0.897 175.792 176.600 0.149 0.000 0.942 243 K CA -0.523 55.839 56.287 0.126 0.000 0.818 243 K CB 1.356 33.906 32.500 0.082 0.000 1.306 243 K HN 0.021 nan 8.250 nan 0.000 0.435 244 N N -0.415 118.374 118.700 0.148 0.000 2.828 244 N HA -0.226 4.536 4.740 0.037 0.000 0.248 244 N C -0.819 174.805 175.510 0.189 0.000 1.044 244 N CA 1.499 54.639 53.050 0.148 0.000 0.851 244 N CB -0.525 38.041 38.487 0.131 0.000 1.136 244 N HN 0.728 nan 8.380 nan 0.000 0.572 245 A N -0.345 122.633 122.820 0.264 0.000 2.612 245 A HA 0.805 5.147 4.320 0.037 0.000 0.293 245 A C -0.953 176.922 177.584 0.486 0.000 1.075 245 A CA -0.749 51.503 52.037 0.358 0.000 0.680 245 A CB 1.445 20.715 19.000 0.449 0.000 1.279 245 A HN 0.333 nan 8.150 nan 0.000 0.411 246 L N -2.004 119.489 121.223 0.449 0.000 2.469 246 L HA 1.035 5.397 4.340 0.037 0.000 0.256 246 L C -0.323 176.751 176.870 0.341 0.000 1.006 246 L CA -0.683 54.357 54.840 0.332 0.000 0.832 246 L CB 1.658 43.834 42.059 0.194 0.000 1.421 246 L HN 1.430 nan 8.230 nan 0.000 0.410 247 A N 1.605 124.568 122.820 0.238 0.000 2.317 247 A HA 0.850 5.192 4.320 0.037 0.000 0.327 247 A C -1.213 176.475 177.584 0.174 0.000 1.178 247 A CA -0.453 51.722 52.037 0.231 0.000 0.817 247 A CB 1.270 20.488 19.000 0.362 0.000 1.189 247 A HN 0.783 nan 8.150 nan 0.000 0.489 248 L N 2.389 123.650 121.223 0.063 0.000 2.305 248 L HA 0.692 5.054 4.340 0.037 0.000 0.284 248 L C -1.498 175.361 176.870 -0.018 0.000 1.013 248 L CA -0.157 54.746 54.840 0.106 0.000 0.819 248 L CB 0.723 42.866 42.059 0.140 0.000 1.227 248 L HN 0.574 nan 8.230 nan 0.000 0.417 249 F N 4.459 124.446 119.950 0.063 0.000 2.420 249 F HA 0.587 5.132 4.527 0.030 0.000 0.342 249 F C -0.034 175.765 175.800 -0.002 0.000 1.113 249 F CA -0.681 57.353 58.000 0.057 0.000 1.059 249 F CB 1.725 40.743 39.000 0.030 0.000 1.128 249 F HN 0.035 nan 8.300 nan 0.000 0.475 250 V N 5.185 125.197 119.914 0.165 0.000 2.407 250 V HA 0.366 4.507 4.120 0.037 0.000 0.291 250 V C -0.941 175.208 176.094 0.092 0.000 1.018 250 V CA -0.639 61.699 62.300 0.063 0.000 0.842 250 V CB 1.698 33.581 31.823 0.100 0.000 0.996 250 V HN 0.509 nan 8.190 nan 0.000 0.426 251 L N 9.077 130.325 121.223 0.042 0.000 2.356 251 L HA 0.652 5.014 4.340 0.037 0.000 0.264 251 L C -2.519 174.361 176.870 0.017 0.000 1.029 251 L CA -1.680 53.184 54.840 0.040 0.000 0.897 251 L CB 1.446 43.517 42.059 0.019 0.000 1.256 251 L HN 0.379 nan 8.230 nan 0.000 0.444 252 P HA 0.127 nan 4.420 nan 0.000 0.272 252 P C -0.688 176.618 177.300 0.011 0.000 1.223 252 P CA -0.299 62.821 63.100 0.032 0.000 0.784 252 P CB 0.464 32.197 31.700 0.054 0.000 0.923 253 K N 1.530 121.935 120.400 0.008 0.000 2.336 253 K HA -0.009 4.333 4.320 0.037 0.000 0.262 253 K C 0.511 177.110 176.600 -0.002 0.000 0.992 253 K CA 0.014 56.299 56.287 -0.002 0.000 0.927 253 K CB 0.142 32.643 32.500 0.001 0.000 0.956 253 K HN 0.558 nan 8.250 nan 0.000 0.495 254 E N 0.190 120.382 120.200 -0.013 0.000 2.820 254 E HA -0.110 4.262 4.350 0.037 0.000 0.251 254 E C 0.599 177.199 176.600 0.000 0.000 0.944 254 E CA 1.048 57.440 56.400 -0.013 0.000 0.955 254 E CB -0.183 29.504 29.700 -0.021 0.000 0.904 254 E HN 0.727 nan 8.360 nan 0.000 0.513 255 G N 4.108 112.912 108.800 0.007 0.000 2.179 255 G HA2 -0.263 3.719 3.960 0.037 0.000 0.260 255 G HA3 -0.263 3.719 3.960 0.037 0.000 0.260 255 G C 0.660 175.575 174.900 0.024 0.000 0.977 255 G CA 0.391 45.499 45.100 0.015 0.000 0.641 255 G HN 0.577 nan 8.290 nan 0.000 0.533 256 Q N -0.937 118.880 119.800 0.028 0.000 2.282 256 Q HA 0.364 4.726 4.340 0.037 0.000 0.206 256 Q C 2.139 178.171 176.000 0.054 0.000 0.878 256 Q CA 0.626 56.451 55.803 0.037 0.000 0.944 256 Q CB 0.208 28.967 28.738 0.035 0.000 1.100 256 Q HN 0.624 nan 8.270 nan 0.000 0.509 257 M N 1.276 120.913 119.600 0.061 0.000 2.080 257 M HA -0.151 4.351 4.480 0.037 0.000 0.260 257 M C 1.593 177.952 176.300 0.098 0.000 1.068 257 M CA 1.855 57.208 55.300 0.088 0.000 1.109 257 M CB -0.069 32.591 32.600 0.100 0.000 1.342 257 M HN 0.097 nan 8.290 nan 0.000 0.405 258 E N -0.400 119.850 120.200 0.084 0.000 2.085 258 E HA -0.189 4.183 4.350 0.037 0.000 0.194 258 E C 1.960 178.602 176.600 0.069 0.000 0.994 258 E CA 1.801 58.251 56.400 0.083 0.000 0.801 258 E CB -0.254 29.484 29.700 0.063 0.000 0.743 258 E HN 0.774 nan 8.360 nan 0.000 0.453 259 S N 0.290 116.022 115.700 0.054 0.000 2.402 259 S HA -0.091 4.401 4.470 0.037 0.000 0.229 259 S C 2.205 176.828 174.600 0.040 0.000 1.021 259 S CA 0.870 59.094 58.200 0.040 0.000 0.974 259 S CB -0.407 62.813 63.200 0.033 0.000 0.800 259 S HN 0.027 nan 8.310 nan 0.000 0.484 260 V N 2.474 122.424 119.914 0.058 0.000 2.307 260 V HA -0.147 3.995 4.120 0.037 0.000 0.245 260 V C 2.728 178.840 176.094 0.030 0.000 1.045 260 V CA 2.075 64.413 62.300 0.063 0.000 1.024 260 V CB -0.924 30.960 31.823 0.101 0.000 0.651 260 V HN 0.531 nan 8.190 nan 0.000 0.449 261 E N 0.519 120.762 120.200 0.072 0.000 2.085 261 E HA -0.243 4.129 4.350 0.037 0.000 0.194 261 E C 2.292 178.920 176.600 0.045 0.000 0.994 261 E CA 1.413 57.872 56.400 0.098 0.000 0.801 261 E CB -0.364 29.490 29.700 0.256 0.000 0.743 261 E HN 0.610 nan 8.360 nan 0.000 0.453 262 A N 1.144 123.984 122.820 0.035 0.000 1.972 262 A HA -0.048 4.294 4.320 0.037 0.000 0.219 262 A C 2.265 179.814 177.584 -0.058 0.000 1.169 262 A CA 1.547 53.587 52.037 0.005 0.000 0.635 262 A CB -0.329 18.677 19.000 0.011 0.000 0.810 262 A HN 0.280 nan 8.150 nan 0.000 0.446 263 A N -1.465 121.302 122.820 -0.088 0.000 2.218 263 A HA 0.364 4.706 4.320 0.037 0.000 0.209 263 A C 0.915 178.312 177.584 -0.311 0.000 1.168 263 A CA -0.023 51.922 52.037 -0.153 0.000 0.804 263 A CB -0.245 18.693 19.000 -0.103 0.000 0.834 263 A HN 0.373 nan 8.150 nan 0.000 0.482 264 M N 1.510 120.868 119.600 -0.403 0.000 2.246 264 M HA 0.284 4.786 4.480 0.037 0.000 0.350 264 M C 0.266 175.974 176.300 -0.987 0.000 1.406 264 M CA 0.414 55.205 55.300 -0.849 0.000 1.089 264 M CB -0.223 31.776 32.600 -1.002 0.000 1.782 264 M HN 0.508 nan 8.290 nan 0.000 0.457 265 S N 0.842 115.920 115.700 -1.038 0.000 2.615 265 S HA 0.384 4.875 4.470 0.037 0.000 0.268 265 S C 0.602 175.053 174.600 -0.249 0.000 1.146 265 S CA -0.223 57.702 58.200 -0.459 0.000 0.818 265 S CB 0.777 63.819 63.200 -0.263 0.000 1.111 265 S HN 0.656 nan 8.310 nan 0.000 0.465 266 S N 0.984 116.690 115.700 0.010 0.000 2.382 266 S HA -0.176 4.316 4.470 0.037 0.000 0.228 266 S C 1.677 176.211 174.600 -0.110 0.000 1.027 266 S CA 1.348 59.550 58.200 0.003 0.000 0.991 266 S CB -0.764 62.448 63.200 0.020 0.000 0.823 266 S HN 0.813 nan 8.310 nan 0.000 0.469 267 K N 1.014 121.330 120.400 -0.139 0.000 2.063 267 K HA -0.124 4.218 4.320 0.037 0.000 0.208 267 K C 2.069 178.510 176.600 -0.264 0.000 1.048 267 K CA 1.841 58.031 56.287 -0.162 0.000 0.928 267 K CB -0.638 31.779 32.500 -0.138 0.000 0.713 267 K HN 0.459 nan 8.250 nan 0.000 0.442 268 T N 1.856 116.166 114.554 -0.407 0.000 2.777 268 T HA -0.073 4.299 4.350 0.037 0.000 0.266 268 T C 1.772 175.968 174.700 -0.841 0.000 1.040 268 T CA 1.190 62.871 62.100 -0.698 0.000 1.141 268 T CB -0.087 68.251 68.868 -0.883 0.000 0.868 268 T HN 0.169 nan 8.240 nan 0.000 0.444 269 L N 0.707 121.601 121.223 -0.548 0.000 2.083 269 L HA -0.099 4.263 4.340 0.037 0.000 0.209 269 L C 2.674 179.468 176.870 -0.127 0.000 1.083 269 L CA 1.363 56.042 54.840 -0.269 0.000 0.752 269 L CB -0.488 41.531 42.059 -0.067 0.000 0.899 269 L HN 0.231 nan 8.230 nan 0.000 0.433 270 K N 0.804 121.119 120.400 -0.141 0.000 2.097 270 K HA -0.231 4.111 4.320 0.037 0.000 0.205 270 K C 2.257 178.824 176.600 -0.056 0.000 1.050 270 K CA 1.362 57.599 56.287 -0.084 0.000 0.938 270 K CB 0.038 32.489 32.500 -0.082 0.000 0.718 270 K HN 0.109 nan 8.250 nan 0.000 0.442 271 K N -0.255 120.080 120.400 -0.108 0.000 2.026 271 K HA -0.168 4.174 4.320 0.037 0.000 0.208 271 K C 1.788 178.463 176.600 0.126 0.000 1.048 271 K CA 1.566 57.832 56.287 -0.035 0.000 0.929 271 K CB -0.147 32.291 32.500 -0.104 0.000 0.713 271 K HN 0.219 nan 8.250 nan 0.000 0.439 272 W N 1.852 123.135 121.300 -0.029 0.000 2.363 272 W HA -0.097 4.584 4.660 0.035 0.000 0.296 272 W C 1.970 178.473 176.519 -0.026 0.000 1.212 272 W CA 0.624 57.957 57.345 -0.020 0.000 1.260 272 W CB -1.443 28.009 29.460 -0.013 0.000 1.131 272 W HN 0.358 nan 8.180 nan 0.000 0.530 273 N N 0.888 119.693 118.700 0.174 0.000 2.149 273 N HA -0.183 4.579 4.740 0.037 0.000 0.188 273 N C 1.763 177.290 175.510 0.028 0.000 1.019 273 N CA 1.382 54.466 53.050 0.057 0.000 0.857 273 N CB -0.096 38.390 38.487 -0.001 0.000 0.997 273 N HN 0.216 nan 8.380 nan 0.000 0.426 274 R N 0.134 120.662 120.500 0.046 0.000 2.073 274 R HA 0.044 4.406 4.340 0.037 0.000 0.229 274 R C 2.249 178.580 176.300 0.052 0.000 1.120 274 R CA 0.811 56.933 56.100 0.036 0.000 0.967 274 R CB -0.086 30.233 30.300 0.031 0.000 0.862 274 R HN 0.262 nan 8.270 nan 0.000 0.436 275 L N 0.781 122.053 121.223 0.082 0.000 2.375 275 L HA 0.082 4.444 4.340 0.037 0.000 0.215 275 L C 0.568 177.468 176.870 0.049 0.000 1.108 275 L CA -0.122 54.759 54.840 0.068 0.000 0.830 275 L CB -0.055 42.061 42.059 0.095 0.000 0.959 275 L HN 0.091 nan 8.230 nan 0.000 0.457 276 L N 1.214 122.479 121.223 0.069 0.000 2.540 276 L HA -0.043 4.319 4.340 0.037 0.000 0.276 276 L C 0.237 177.227 176.870 0.199 0.000 1.212 276 L CA 0.748 55.648 54.840 0.098 0.000 0.893 276 L CB 0.164 42.285 42.059 0.104 0.000 1.138 276 L HN 0.236 nan 8.230 nan 0.000 0.491 277 Q N 3.786 123.646 119.800 0.099 0.000 2.347 277 Q HA 0.300 4.662 4.340 0.037 0.000 0.271 277 Q C -1.016 174.881 176.000 -0.171 0.000 1.064 277 Q CA -0.953 54.861 55.803 0.020 0.000 0.800 277 Q CB 2.160 30.846 28.738 -0.087 0.000 1.304 277 Q HN 0.426 nan 8.270 nan 0.000 0.438 278 K N 1.628 121.757 120.400 -0.452 0.000 2.297 278 K HA 0.612 4.954 4.320 0.037 0.000 0.286 278 K C -0.694 175.713 176.600 -0.323 0.000 1.053 278 K CA 0.061 55.973 56.287 -0.626 0.000 0.940 278 K CB 0.738 32.586 32.500 -1.087 0.000 1.019 278 K HN 0.734 nan 8.250 nan 0.000 0.475 279 G N 3.193 111.888 108.800 -0.175 0.000 2.608 279 G HA2 0.248 4.230 3.960 0.037 0.000 0.291 279 G HA3 0.248 4.230 3.960 0.037 0.000 0.291 279 G C -1.843 172.969 174.900 -0.147 0.000 1.425 279 G CA -1.128 43.886 45.100 -0.143 0.000 0.787 279 G HN 0.598 nan 8.290 nan 0.000 0.484 280 W N 0.054 121.353 121.300 -0.002 0.000 2.264 280 W HA 0.447 5.139 4.660 0.053 0.000 0.331 280 W C 0.133 176.622 176.519 -0.050 0.000 1.364 280 W CA -0.018 57.302 57.345 -0.041 0.000 1.253 280 W CB 1.017 30.451 29.460 -0.044 0.000 1.215 280 W HN 0.186 nan 8.180 nan 0.000 0.561 281 V N 3.244 123.277 119.914 0.198 0.000 2.709 281 V HA 0.093 4.235 4.120 0.037 0.000 0.308 281 V C -0.711 175.456 176.094 0.122 0.000 1.062 281 V CA -0.975 61.362 62.300 0.063 0.000 0.901 281 V CB 1.961 33.747 31.823 -0.061 0.000 1.003 281 V HN 0.316 nan 8.190 nan 0.000 0.425 282 D N 3.766 124.218 120.400 0.087 0.000 2.393 282 D HA 0.394 5.056 4.640 0.037 0.000 0.232 282 D C -0.789 175.551 176.300 0.067 0.000 1.192 282 D CA -0.038 54.018 54.000 0.093 0.000 0.882 282 D CB 1.081 41.980 40.800 0.165 0.000 1.038 282 D HN 0.356 nan 8.370 nan 0.000 0.499 283 L N 5.003 126.198 121.223 -0.045 0.000 2.322 283 L HA 0.582 4.944 4.340 0.037 0.000 0.281 283 L C -1.565 175.200 176.870 -0.175 0.000 1.014 283 L CA -0.510 54.288 54.840 -0.072 0.000 0.815 283 L CB 0.895 42.864 42.059 -0.149 0.000 1.247 283 L HN 0.167 nan 8.230 nan 0.000 0.421 284 F N 4.875 124.827 119.950 0.004 0.000 2.477 284 F HA 0.676 5.228 4.527 0.041 0.000 0.335 284 F C -0.362 175.369 175.800 -0.115 0.000 1.130 284 F CA -0.844 57.142 58.000 -0.024 0.000 0.948 284 F CB 2.026 40.972 39.000 -0.091 0.000 1.154 284 F HN 0.111 nan 8.300 nan 0.000 0.439 285 V N 4.643 124.532 119.914 -0.041 0.000 2.638 285 V HA 0.482 4.624 4.120 0.037 0.000 0.306 285 V C -2.286 173.756 176.094 -0.086 0.000 1.052 285 V CA -2.065 60.141 62.300 -0.157 0.000 0.885 285 V CB 2.430 34.021 31.823 -0.385 0.000 0.999 285 V HN 0.452 nan 8.190 nan 0.000 0.424 286 P HA 0.232 nan 4.420 nan 0.000 0.275 286 P C -1.129 176.303 177.300 0.220 0.000 1.228 286 P CA -0.540 62.625 63.100 0.109 0.000 0.786 286 P CB 1.122 32.843 31.700 0.036 0.000 0.927 287 K N 3.595 124.086 120.400 0.151 0.000 2.234 287 K HA 0.521 4.862 4.320 0.037 0.000 0.277 287 K C -0.865 175.873 176.600 0.230 0.000 1.038 287 K CA -0.487 55.870 56.287 0.117 0.000 0.888 287 K CB 0.093 32.622 32.500 0.048 0.000 1.091 287 K HN 0.550 nan 8.250 nan 0.000 0.467 288 F N -0.704 119.185 119.950 -0.101 0.000 2.807 288 F HA 0.481 5.029 4.527 0.036 0.000 0.316 288 F C -1.746 174.036 175.800 -0.030 0.000 1.162 288 F CA -1.001 56.965 58.000 -0.056 0.000 0.910 288 F CB 1.080 40.016 39.000 -0.108 0.000 1.314 288 F HN 0.241 nan 8.300 nan 0.000 0.454 289 S N 1.620 117.342 115.700 0.036 0.000 2.548 289 S HA 0.892 5.384 4.470 0.037 0.000 0.286 289 S C -0.889 173.753 174.600 0.071 0.000 1.098 289 S CA -0.593 57.579 58.200 -0.047 0.000 0.930 289 S CB 1.879 65.122 63.200 0.071 0.000 1.070 289 S HN 0.937 nan 8.310 nan 0.000 0.480 290 I N -1.289 119.268 120.570 -0.022 0.000 3.191 290 I HA 0.924 5.116 4.170 0.037 0.000 0.313 290 I C -0.831 175.271 176.117 -0.025 0.000 1.193 290 I CA -0.721 60.594 61.300 0.025 0.000 0.968 290 I CB 2.164 40.222 38.000 0.098 0.000 1.262 290 I HN 0.559 nan 8.210 nan 0.000 0.456 291 S N 1.635 117.353 115.700 0.030 0.000 2.546 291 S HA 0.937 5.429 4.470 0.037 0.000 0.274 291 S C -1.221 173.421 174.600 0.070 0.000 1.121 291 S CA -0.050 58.183 58.200 0.054 0.000 0.887 291 S CB 1.855 65.067 63.200 0.020 0.000 1.094 291 S HN 1.310 nan 8.310 nan 0.000 0.474 292 A N 2.097 124.972 122.820 0.092 0.000 2.549 292 A HA 0.859 5.200 4.320 0.037 0.000 0.297 292 A C -0.414 177.065 177.584 -0.175 0.000 1.061 292 A CA -0.551 51.460 52.037 -0.044 0.000 0.690 292 A CB 1.557 20.615 19.000 0.097 0.000 1.287 292 A HN 1.206 nan 8.150 nan 0.000 0.402 293 T N -1.262 113.023 114.554 -0.449 0.000 2.907 293 T HA 0.785 5.157 4.350 0.037 0.000 0.292 293 T C -1.230 172.980 174.700 -0.817 0.000 1.043 293 T CA -0.516 61.344 62.100 -0.400 0.000 1.003 293 T CB 1.147 69.895 68.868 -0.199 0.000 1.084 293 T HN 0.548 nan 8.240 nan 0.000 0.483 294 Y N 0.256 120.529 120.300 -0.046 0.000 2.354 294 Y HA 0.429 5.000 4.550 0.036 0.000 0.330 294 Y C -0.478 175.447 175.900 0.043 0.000 1.011 294 Y CA -1.143 56.908 58.100 -0.082 0.000 1.099 294 Y CB 1.855 40.195 38.460 -0.199 0.000 1.179 294 Y HN 0.717 nan 8.280 nan 0.000 0.442 295 D N 3.926 124.415 120.400 0.148 0.000 2.339 295 D HA 0.210 4.872 4.640 0.037 0.000 0.241 295 D C 0.070 176.484 176.300 0.190 0.000 1.183 295 D CA 0.221 54.316 54.000 0.158 0.000 0.859 295 D CB 1.051 41.910 40.800 0.098 0.000 1.067 295 D HN 0.710 nan 8.370 nan 0.000 0.484 296 L N 3.142 124.493 121.223 0.214 0.000 2.640 296 L HA 0.242 4.604 4.340 0.037 0.000 0.230 296 L C 2.287 179.262 176.870 0.175 0.000 1.123 296 L CA -0.047 54.918 54.840 0.207 0.000 0.900 296 L CB 0.392 42.584 42.059 0.221 0.000 1.146 296 L HN 0.489 nan 8.230 nan 0.000 0.484 297 G N 0.714 109.610 108.800 0.160 0.000 2.514 297 G HA2 -0.336 3.646 3.960 0.037 0.000 0.217 297 G HA3 -0.336 3.646 3.960 0.037 0.000 0.217 297 G C 1.695 176.605 174.900 0.017 0.000 1.198 297 G CA 1.022 46.212 45.100 0.150 0.000 0.780 297 G HN 0.434 nan 8.290 nan 0.000 0.565 298 A N -0.355 122.454 122.820 -0.018 0.000 1.968 298 A HA 0.083 4.425 4.320 0.037 0.000 0.217 298 A C 2.518 180.096 177.584 -0.010 0.000 1.169 298 A CA 2.299 54.296 52.037 -0.066 0.000 0.638 298 A CB -0.707 18.268 19.000 -0.041 0.000 0.812 298 A HN 0.320 nan 8.150 nan 0.000 0.446 299 T N 0.625 115.208 114.554 0.048 0.000 2.708 299 T HA -0.080 4.292 4.350 0.037 0.000 0.266 299 T C 1.801 176.535 174.700 0.058 0.000 1.037 299 T CA 1.466 63.596 62.100 0.051 0.000 1.146 299 T CB -0.377 68.542 68.868 0.085 0.000 0.865 299 T HN 0.375 nan 8.240 nan 0.000 0.435 300 L N 0.465 121.757 121.223 0.114 0.000 2.083 300 L HA -0.056 4.306 4.340 0.037 0.000 0.209 300 L C 2.452 179.429 176.870 0.178 0.000 1.083 300 L CA 0.619 55.558 54.840 0.164 0.000 0.752 300 L CB -0.583 41.611 42.059 0.226 0.000 0.899 300 L HN 0.219 nan 8.230 nan 0.000 0.433 301 L N 0.292 121.601 121.223 0.143 0.000 1.994 301 L HA -0.222 4.139 4.340 0.037 0.000 0.208 301 L C 2.476 179.367 176.870 0.035 0.000 1.071 301 L CA 1.878 56.756 54.840 0.064 0.000 0.745 301 L CB -0.571 41.375 42.059 -0.189 0.000 0.892 301 L HN 0.094 nan 8.230 nan 0.000 0.431 302 K N -1.130 119.276 120.400 0.010 0.000 2.147 302 K HA -0.146 4.196 4.320 0.037 0.000 0.205 302 K C 1.973 178.585 176.600 0.021 0.000 1.049 302 K CA 1.781 58.071 56.287 0.005 0.000 0.936 302 K CB -0.249 32.248 32.500 -0.005 0.000 0.722 302 K HN 0.391 nan 8.250 nan 0.000 0.446 303 M N -1.016 118.608 119.600 0.039 0.000 2.562 303 M HA -0.003 4.499 4.480 0.037 0.000 0.257 303 M C 0.997 177.338 176.300 0.069 0.000 1.099 303 M CA 1.036 56.365 55.300 0.048 0.000 1.099 303 M CB 0.672 33.310 32.600 0.063 0.000 1.427 303 M HN 0.490 nan 8.290 nan 0.000 0.489 304 G N 0.539 109.384 108.800 0.075 0.000 2.425 304 G HA2 -0.097 3.885 3.960 0.037 0.000 0.177 304 G HA3 -0.097 3.885 3.960 0.037 0.000 0.177 304 G C 0.078 175.035 174.900 0.094 0.000 0.999 304 G CA -0.744 44.401 45.100 0.075 0.000 0.723 304 G HN 0.334 nan 8.290 nan 0.000 0.491 305 I N 2.167 122.813 120.570 0.127 0.000 2.278 305 I HA 0.265 4.457 4.170 0.037 0.000 0.296 305 I C 1.264 177.521 176.117 0.232 0.000 1.121 305 I CA 0.140 61.528 61.300 0.145 0.000 1.267 305 I CB 0.916 38.993 38.000 0.129 0.000 1.447 305 I HN 0.229 nan 8.210 nan 0.000 0.509 306 Q N 2.356 122.251 119.800 0.159 0.000 2.606 306 Q HA 0.034 4.396 4.340 0.037 0.000 0.215 306 Q C 1.494 177.536 176.000 0.071 0.000 0.908 306 Q CA 0.319 56.192 55.803 0.118 0.000 0.908 306 Q CB 0.259 28.985 28.738 -0.020 0.000 1.120 306 Q HN 0.651 nan 8.270 nan 0.000 0.628 307 H N 1.021 120.116 119.070 0.041 0.000 2.421 307 H HA 0.001 4.579 4.556 0.036 0.000 0.298 307 H C 1.942 177.248 175.328 -0.036 0.000 1.087 307 H CA 1.290 57.332 56.048 -0.011 0.000 1.330 307 H CB 0.066 29.784 29.762 -0.073 0.000 1.388 307 H HN 0.351 nan 8.280 nan 0.000 0.526 308 A N 0.123 122.963 122.820 0.034 0.000 1.978 308 A HA -0.218 4.124 4.320 0.037 0.000 0.220 308 A C 1.392 178.981 177.584 0.009 0.000 1.170 308 A CA 1.464 53.503 52.037 0.003 0.000 0.636 308 A CB -0.673 18.302 19.000 -0.041 0.000 0.810 308 A HN 0.485 nan 8.150 nan 0.000 0.448 309 Y N 0.652 121.002 120.300 0.083 0.000 2.523 309 Y HA 0.095 4.667 4.550 0.036 0.000 0.279 309 Y C 1.744 177.662 175.900 0.030 0.000 1.139 309 Y CA 0.342 58.470 58.100 0.048 0.000 1.296 309 Y CB -0.078 38.390 38.460 0.014 0.000 1.045 309 Y HN 0.367 nan 8.280 nan 0.000 0.538 310 S N 0.182 115.974 115.700 0.153 0.000 2.652 310 S HA 0.062 4.554 4.470 0.037 0.000 0.270 310 S C 1.161 175.809 174.600 0.080 0.000 1.243 310 S CA -0.363 57.887 58.200 0.084 0.000 0.999 310 S CB 1.307 64.518 63.200 0.017 0.000 0.973 310 S HN 0.515 nan 8.310 nan 0.000 0.544 311 E N 0.721 120.955 120.200 0.056 0.000 2.333 311 E HA -0.141 4.231 4.350 0.037 0.000 0.198 311 E C 0.345 176.976 176.600 0.052 0.000 1.007 311 E CA 0.795 57.225 56.400 0.050 0.000 0.845 311 E CB -0.413 29.307 29.700 0.034 0.000 0.766 311 E HN 0.541 nan 8.360 nan 0.000 0.507 312 N N 1.038 119.778 118.700 0.066 0.000 2.320 312 N HA 0.201 4.963 4.740 0.037 0.000 0.237 312 N C -0.626 174.923 175.510 0.064 0.000 1.129 312 N CA 0.282 53.373 53.050 0.068 0.000 0.854 312 N CB 0.900 39.440 38.487 0.088 0.000 1.083 312 N HN 0.229 nan 8.380 nan 0.000 0.504 313 A N 0.635 123.490 122.820 0.059 0.000 2.565 313 A HA -0.019 4.323 4.320 0.037 0.000 0.237 313 A C 0.259 177.777 177.584 -0.111 0.000 1.053 313 A CA 0.350 52.378 52.037 -0.014 0.000 0.755 313 A CB 0.176 19.244 19.000 0.114 0.000 0.980 313 A HN 0.113 nan 8.150 nan 0.000 0.506 314 D N 2.243 122.445 120.400 -0.330 0.000 2.477 314 D HA 0.407 5.069 4.640 0.037 0.000 0.239 314 D C -1.091 174.905 176.300 -0.507 0.000 1.102 314 D CA -0.132 53.687 54.000 -0.301 0.000 0.901 314 D CB -0.195 40.455 40.800 -0.250 0.000 1.026 314 D HN 0.336 nan 8.370 nan 0.000 0.515 315 F N 1.364 121.263 119.950 -0.086 0.000 2.942 315 F HA 0.083 4.632 4.527 0.036 0.000 0.324 315 F C 1.954 177.679 175.800 -0.126 0.000 1.265 315 F CA -0.414 57.512 58.000 -0.123 0.000 1.255 315 F CB 0.513 39.419 39.000 -0.158 0.000 1.048 315 F HN 0.208 nan 8.300 nan 0.000 0.512 316 S N -1.455 114.246 115.700 0.001 0.000 2.603 316 S HA -0.017 4.475 4.470 0.037 0.000 0.229 316 S C 1.966 176.559 174.600 -0.012 0.000 0.972 316 S CA 0.643 58.837 58.200 -0.009 0.000 0.935 316 S CB -0.162 63.023 63.200 -0.025 0.000 0.769 316 S HN 0.457 nan 8.310 nan 0.000 0.536 317 G N 0.488 109.284 108.800 -0.007 0.000 3.042 317 G HA2 0.339 4.321 3.960 0.037 0.000 0.212 317 G HA3 0.339 4.321 3.960 0.037 0.000 0.212 317 G C 0.991 175.850 174.900 -0.067 0.000 1.166 317 G CA -0.034 45.071 45.100 0.008 0.000 0.767 317 G HN 0.485 nan 8.290 nan 0.000 0.546 318 L N 0.013 121.112 121.223 -0.207 0.000 2.433 318 L HA 0.313 4.675 4.340 0.037 0.000 0.200 318 L C 1.199 177.891 176.870 -0.296 0.000 1.059 318 L CA 1.088 55.576 54.840 -0.587 0.000 0.835 318 L CB 0.717 42.362 42.059 -0.690 0.000 1.076 318 L HN 0.249 nan 8.230 nan 0.000 0.481 319 T N -4.822 109.646 114.554 -0.143 0.000 2.916 319 T HA 0.262 4.634 4.350 0.037 0.000 0.292 319 T C 0.538 175.224 174.700 -0.022 0.000 1.055 319 T CA -0.713 61.349 62.100 -0.063 0.000 1.009 319 T CB 1.750 70.587 68.868 -0.051 0.000 1.118 319 T HN 0.097 nan 8.240 nan 0.000 0.497 320 E N 0.724 120.923 120.200 -0.002 0.000 2.097 320 E HA -0.180 4.192 4.350 0.037 0.000 0.196 320 E C 1.037 177.640 176.600 0.004 0.000 1.000 320 E CA 1.796 58.199 56.400 0.006 0.000 0.804 320 E CB -0.019 29.689 29.700 0.013 0.000 0.740 320 E HN 0.844 nan 8.360 nan 0.000 0.454 321 D N -0.717 119.687 120.400 0.006 0.000 2.363 321 D HA -0.041 4.621 4.640 0.037 0.000 0.214 321 D C -0.033 176.273 176.300 0.009 0.000 1.093 321 D CA -0.177 53.828 54.000 0.008 0.000 0.837 321 D CB -0.308 40.500 40.800 0.012 0.000 0.948 321 D HN -0.066 nan 8.370 nan 0.000 0.507 322 N N 0.378 119.083 118.700 0.008 0.000 2.705 322 N HA -0.156 4.606 4.740 0.037 0.000 0.255 322 N C 0.800 176.329 175.510 0.031 0.000 1.008 322 N CA 0.864 53.928 53.050 0.024 0.000 0.742 322 N CB -1.326 37.173 38.487 0.019 0.000 0.906 322 N HN 0.419 nan 8.380 nan 0.000 0.541 323 G N -0.903 107.907 108.800 0.016 0.000 3.141 323 G HA2 0.376 4.358 3.960 0.037 0.000 0.218 323 G HA3 0.376 4.358 3.960 0.037 0.000 0.218 323 G C 0.290 175.193 174.900 0.005 0.000 1.170 323 G CA 0.578 45.686 45.100 0.013 0.000 0.769 323 G HN 0.508 nan 8.290 nan 0.000 0.546 324 L N -2.227 118.999 121.223 0.004 0.000 2.359 324 L HA 0.933 5.295 4.340 0.037 0.000 0.256 324 L C -0.742 176.142 176.870 0.023 0.000 1.026 324 L CA -1.593 53.227 54.840 -0.034 0.000 0.828 324 L CB 1.923 43.904 42.059 -0.129 0.000 1.406 324 L HN 0.060 nan 8.230 nan 0.000 0.413 325 K N 0.804 121.194 120.400 -0.016 0.000 2.512 325 K HA 0.698 5.040 4.320 0.037 0.000 0.263 325 K C -1.391 175.165 176.600 -0.072 0.000 0.966 325 K CA -0.979 55.337 56.287 0.047 0.000 0.851 325 K CB 2.127 34.685 32.500 0.097 0.000 1.395 325 K HN 0.634 nan 8.250 nan 0.000 0.440 326 L N 2.050 123.217 121.223 -0.094 0.000 2.416 326 L HA 0.137 4.499 4.340 0.037 0.000 0.272 326 L C 0.666 177.518 176.870 -0.030 0.000 1.161 326 L CA 0.956 55.667 54.840 -0.215 0.000 0.845 326 L CB 1.137 42.915 42.059 -0.469 0.000 1.119 326 L HN 0.963 nan 8.230 nan 0.000 0.464 327 S N 2.102 117.805 115.700 0.004 0.000 2.670 327 S HA 0.429 4.921 4.470 0.037 0.000 0.241 327 S C 0.410 175.115 174.600 0.176 0.000 1.077 327 S CA -0.455 57.819 58.200 0.124 0.000 0.899 327 S CB 0.198 63.418 63.200 0.034 0.000 0.835 327 S HN 0.662 nan 8.310 nan 0.000 0.481 328 N N 0.294 119.040 118.700 0.076 0.000 2.710 328 N HA 0.702 5.464 4.740 0.037 0.000 0.257 328 N C -1.942 173.539 175.510 -0.049 0.000 1.327 328 N CA -0.053 53.048 53.050 0.085 0.000 0.861 328 N CB 2.122 40.677 38.487 0.113 0.000 1.532 328 N HN 0.444 nan 8.380 nan 0.000 0.499 329 A N 0.080 122.944 122.820 0.072 0.000 2.547 329 A HA 0.914 5.256 4.320 0.037 0.000 0.297 329 A C -1.588 176.144 177.584 0.246 0.000 1.056 329 A CA -0.362 51.715 52.037 0.067 0.000 0.688 329 A CB 1.504 20.560 19.000 0.095 0.000 1.282 329 A HN 0.810 nan 8.150 nan 0.000 0.400 330 A N 1.003 124.041 122.820 0.363 0.000 2.606 330 A HA 0.824 5.166 4.320 0.037 0.000 0.293 330 A C -1.380 176.461 177.584 0.428 0.000 1.082 330 A CA -0.372 51.900 52.037 0.390 0.000 0.685 330 A CB 1.342 20.578 19.000 0.393 0.000 1.284 330 A HN 1.830 nan 8.150 nan 0.000 0.408 331 H N 0.438 119.669 119.070 0.269 0.000 2.806 331 H HA 0.745 5.322 4.556 0.036 0.000 0.367 331 H C -0.923 174.556 175.328 0.252 0.000 1.136 331 H CA -0.338 55.875 56.048 0.275 0.000 1.178 331 H CB 1.603 31.542 29.762 0.297 0.000 1.718 331 H HN 0.746 nan 8.280 nan 0.000 0.540 332 K N 3.309 123.546 120.400 -0.272 0.000 2.464 332 K HA 0.829 5.171 4.320 0.037 0.000 0.253 332 K C -1.945 174.469 176.600 -0.311 0.000 0.933 332 K CA -0.800 55.366 56.287 -0.202 0.000 0.801 332 K CB 1.698 34.163 32.500 -0.059 0.000 1.271 332 K HN 0.673 nan 8.250 nan 0.000 0.430 333 A N 2.251 125.039 122.820 -0.053 0.000 2.549 333 A HA 0.680 5.022 4.320 0.037 0.000 0.297 333 A C -1.364 176.426 177.584 0.345 0.000 1.061 333 A CA -0.651 51.481 52.037 0.158 0.000 0.690 333 A CB 1.531 20.662 19.000 0.218 0.000 1.287 333 A HN 0.623 nan 8.150 nan 0.000 0.402 334 V N -0.445 119.676 119.914 0.346 0.000 2.962 334 V HA 0.947 5.089 4.120 0.037 0.000 0.313 334 V C -1.231 174.890 176.094 0.045 0.000 1.099 334 V CA -0.860 61.535 62.300 0.159 0.000 0.971 334 V CB 1.533 33.407 31.823 0.085 0.000 1.028 334 V HN 1.528 nan 8.190 nan 0.000 0.430 335 L N 2.776 123.843 121.223 -0.259 0.000 2.455 335 L HA 0.837 5.198 4.340 0.037 0.000 0.264 335 L C -1.256 175.450 176.870 -0.274 0.000 0.968 335 L CA -0.248 54.343 54.840 -0.416 0.000 0.827 335 L CB 2.030 43.456 42.059 -1.054 0.000 1.317 335 L HN 1.132 nan 8.230 nan 0.000 0.407 336 H N 4.297 123.194 119.070 -0.287 0.000 2.667 336 H HA 0.737 5.314 4.556 0.036 0.000 0.353 336 H C -1.633 173.532 175.328 -0.271 0.000 1.072 336 H CA -0.464 55.402 56.048 -0.304 0.000 1.214 336 H CB 1.416 31.080 29.762 -0.164 0.000 1.600 336 H HN 0.632 nan 8.280 nan 0.000 0.527 337 I N 5.010 124.944 120.570 -1.060 0.000 2.436 337 I HA 0.596 4.787 4.170 0.037 0.000 0.289 337 I C 0.293 176.035 176.117 -0.626 0.000 1.010 337 I CA -0.372 60.590 61.300 -0.565 0.000 1.098 337 I CB 1.899 39.761 38.000 -0.229 0.000 1.266 337 I HN 0.783 nan 8.210 nan 0.000 0.434 338 G N 3.606 112.301 108.800 -0.175 0.000 2.870 338 G HA2 0.343 4.325 3.960 0.037 0.000 0.299 338 G HA3 0.343 4.325 3.960 0.037 0.000 0.299 338 G C -0.122 174.961 174.900 0.306 0.000 1.324 338 G CA -0.188 44.936 45.100 0.041 0.000 0.808 338 G HN 0.507 nan 8.290 nan 0.000 0.535 339 E N -0.209 120.158 120.200 0.278 0.000 2.150 339 E HA 0.001 4.373 4.350 0.037 0.000 0.193 339 E C 2.197 179.146 176.600 0.582 0.000 0.985 339 E CA 1.092 57.743 56.400 0.419 0.000 0.814 339 E CB 0.122 29.999 29.700 0.294 0.000 0.752 339 E HN 0.437 nan 8.360 nan 0.000 0.466 340 K N -0.869 119.757 120.400 0.377 0.000 2.186 340 K HA 0.157 4.499 4.320 0.037 0.000 0.202 340 K C 1.023 177.699 176.600 0.127 0.000 1.052 340 K CA 0.837 57.286 56.287 0.271 0.000 0.965 340 K CB 0.550 33.134 32.500 0.140 0.000 0.746 340 K HN 0.182 nan 8.250 nan 0.000 0.457 341 G N -0.416 108.325 108.800 -0.099 0.000 2.566 341 G HA2 0.058 4.040 3.960 0.037 0.000 0.138 341 G HA3 0.058 4.040 3.960 0.037 0.000 0.138 341 G C -1.333 173.270 174.900 -0.495 0.000 1.133 341 G CA -0.677 43.937 45.100 -0.811 0.000 1.037 341 G HN -0.028 nan 8.290 nan 0.000 0.491 342 T N 0.375 114.693 114.554 -0.395 0.000 2.933 342 T HA 0.635 5.007 4.350 0.037 0.000 0.305 342 T C -1.418 173.183 174.700 -0.166 0.000 1.092 342 T CA -0.429 61.565 62.100 -0.177 0.000 1.008 342 T CB 2.421 71.277 68.868 -0.019 0.000 1.102 342 T HN 0.654 nan 8.240 nan 0.000 0.469 343 E N 1.125 121.306 120.200 -0.032 0.000 2.224 343 E HA 0.708 5.080 4.350 0.037 0.000 0.265 343 E C -1.431 175.206 176.600 0.061 0.000 0.878 343 E CA -0.748 55.634 56.400 -0.030 0.000 0.759 343 E CB 1.249 30.949 29.700 -0.000 0.000 1.164 343 E HN 0.810 nan 8.360 nan 0.000 0.414 344 A N 2.668 125.556 122.820 0.113 0.000 2.515 344 A HA 0.943 5.285 4.320 0.037 0.000 0.298 344 A C -1.442 176.244 177.584 0.169 0.000 1.059 344 A CA -0.118 52.029 52.037 0.183 0.000 0.698 344 A CB 1.864 21.034 19.000 0.283 0.000 1.289 344 A HN 0.685 nan 8.150 nan 0.000 0.404 345 A N 0.001 122.958 122.820 0.230 0.000 2.587 345 A HA 0.985 5.327 4.320 0.037 0.000 0.293 345 A C -0.228 177.492 177.584 0.226 0.000 1.087 345 A CA -0.109 52.065 52.037 0.228 0.000 0.692 345 A CB 1.576 20.729 19.000 0.256 0.000 1.291 345 A HN 2.430 nan 8.150 nan 0.000 0.407 346 G N -1.209 107.719 108.800 0.215 0.000 2.677 346 G HA2 0.886 4.868 3.960 0.037 0.000 0.291 346 G HA3 0.886 4.868 3.960 0.037 0.000 0.291 346 G C -1.009 174.034 174.900 0.238 0.000 1.435 346 G CA 0.208 45.416 45.100 0.180 0.000 0.826 346 G HN 2.092 nan 8.290 nan 0.000 0.491 347 A N -0.034 122.904 122.820 0.198 0.000 2.574 347 A HA 0.800 5.142 4.320 0.037 0.000 0.297 347 A C -1.146 176.689 177.584 0.417 0.000 1.062 347 A CA -0.587 51.638 52.037 0.314 0.000 0.686 347 A CB 2.145 21.314 19.000 0.281 0.000 1.285 347 A HN 1.271 nan 8.150 nan 0.000 0.403 348 M N 1.888 121.747 119.600 0.432 0.000 2.456 348 M HA 0.780 5.282 4.480 0.037 0.000 0.324 348 M C -1.574 174.963 176.300 0.396 0.000 1.124 348 M CA -0.940 54.618 55.300 0.430 0.000 0.959 348 M CB 1.254 34.037 32.600 0.305 0.000 1.692 348 M HN 0.765 nan 8.290 nan 0.000 0.444 349 F N 5.821 125.892 119.950 0.202 0.000 2.493 349 F HA 0.783 5.331 4.527 0.036 0.000 0.329 349 F C -2.245 173.630 175.800 0.125 0.000 1.126 349 F CA -0.745 57.351 58.000 0.161 0.000 0.937 349 F CB 1.178 40.261 39.000 0.138 0.000 1.146 349 F HN 0.511 nan 8.300 nan 0.000 0.442 350 L N 5.770 126.743 121.223 -0.418 0.000 2.381 350 L HA 0.467 4.829 4.340 0.037 0.000 0.274 350 L C -0.794 175.665 176.870 -0.684 0.000 0.988 350 L CA -0.659 53.876 54.840 -0.508 0.000 0.824 350 L CB 2.040 43.964 42.059 -0.225 0.000 1.263 350 L HN 0.667 nan 8.230 nan 0.000 0.410 351 E N 2.450 122.212 120.200 -0.730 0.000 2.179 351 E HA 0.768 5.140 4.350 0.037 0.000 0.275 351 E C -1.335 175.094 176.600 -0.285 0.000 0.945 351 E CA -0.620 55.489 56.400 -0.486 0.000 0.792 351 E CB 2.119 31.584 29.700 -0.391 0.000 1.125 351 E HN 0.671 nan 8.360 nan 0.000 0.397 352 A N 4.617 127.293 122.820 -0.240 0.000 2.401 352 A HA 0.709 5.051 4.320 0.037 0.000 0.310 352 A C -0.632 176.846 177.584 -0.177 0.000 1.075 352 A CA -0.793 51.117 52.037 -0.211 0.000 0.746 352 A CB 0.697 19.544 19.000 -0.254 0.000 1.277 352 A HN 0.657 nan 8.150 nan 0.000 0.425 353 I N -1.501 118.998 120.570 -0.118 0.000 3.108 353 I HA 0.726 4.918 4.170 0.037 0.000 0.312 353 I C -2.924 173.163 176.117 -0.050 0.000 1.095 353 I CA -3.270 57.981 61.300 -0.082 0.000 1.000 353 I CB 2.090 40.063 38.000 -0.045 0.000 1.229 353 I HN 0.233 nan 8.210 nan 0.000 0.454 354 P HA 0.125 nan 4.420 nan 0.000 0.266 354 P C -0.023 177.281 177.300 0.006 0.000 1.195 354 P CA -0.018 63.078 63.100 -0.007 0.000 0.768 354 P CB 0.677 32.379 31.700 0.003 0.000 0.838 355 R N 2.374 122.883 120.500 0.016 0.000 2.092 355 R HA 0.065 4.427 4.340 0.037 0.000 0.231 355 R C 0.769 177.086 176.300 0.029 0.000 1.119 355 R CA 1.903 58.023 56.100 0.033 0.000 0.970 355 R CB -0.175 30.153 30.300 0.046 0.000 0.864 355 R HN 0.688 nan 8.270 nan 0.000 0.440 356 S N 0.000 115.713 115.700 0.022 0.000 2.498 356 S HA 0.000 4.492 4.470 0.037 0.000 0.327 356 S CA 0.000 nan 58.200 nan 0.000 1.107 356 S CB 0.000 nan 63.200 nan 0.000 0.593 356 S HN 0.000 nan 8.310 nan 0.000 0.517