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 1jwp_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.267 175.328 -0.101 0.000 0.993 26 H CA 0.000 56.008 56.048 -0.066 0.000 1.023 26 H CB 0.000 29.686 29.762 -0.126 0.000 1.292 27 P HA -0.137 nan 4.420 nan 0.000 0.217 27 P C 1.151 178.484 177.300 0.055 0.000 1.148 27 P CA 1.208 64.303 63.100 -0.009 0.000 0.828 27 P CB 0.437 32.066 31.700 -0.118 0.000 0.783 28 E N -1.165 119.119 120.200 0.140 0.000 2.204 28 E HA -0.094 4.263 4.350 0.011 0.000 0.194 28 E C 1.762 178.303 176.600 -0.099 0.000 0.989 28 E CA 1.234 57.563 56.400 -0.119 0.000 0.824 28 E CB -0.913 28.489 29.700 -0.496 0.000 0.756 28 E HN 0.308 nan 8.360 nan 0.000 0.477 29 T N 1.511 116.025 114.554 -0.066 0.000 2.904 29 T HA -0.004 4.353 4.350 0.011 0.000 0.267 29 T C 2.044 176.647 174.700 -0.163 0.000 1.059 29 T CA 0.429 62.487 62.100 -0.070 0.000 1.137 29 T CB -0.026 68.842 68.868 -0.001 0.000 0.879 29 T HN 0.099 nan 8.240 nan 0.000 0.467 30 L N 0.628 121.784 121.223 -0.112 0.000 2.201 30 L HA -0.028 4.318 4.340 0.011 0.000 0.212 30 L C 2.562 179.300 176.870 -0.221 0.000 1.105 30 L CA 0.518 55.251 54.840 -0.180 0.000 0.775 30 L CB -0.616 41.385 42.059 -0.096 0.000 0.913 30 L HN 0.134 nan 8.230 nan 0.000 0.440 31 V N 0.303 120.132 119.914 -0.142 0.000 2.332 31 V HA -0.307 3.819 4.120 0.011 0.000 0.248 31 V C 2.625 178.632 176.094 -0.144 0.000 1.055 31 V CA 1.977 64.202 62.300 -0.124 0.000 1.038 31 V CB -0.416 31.363 31.823 -0.074 0.000 0.651 31 V HN 0.377 nan 8.190 nan 0.000 0.450 32 K N 0.187 120.501 120.400 -0.144 0.000 2.097 32 K HA -0.081 4.246 4.320 0.011 0.000 0.205 32 K C 1.823 178.307 176.600 -0.193 0.000 1.050 32 K CA 1.517 57.719 56.287 -0.142 0.000 0.938 32 K CB -0.620 31.806 32.500 -0.122 0.000 0.718 32 K HN 0.294 nan 8.250 nan 0.000 0.442 33 V N 1.605 121.347 119.914 -0.285 0.000 2.358 33 V HA -0.192 3.935 4.120 0.011 0.000 0.246 33 V C 2.517 178.411 176.094 -0.333 0.000 1.047 33 V CA 1.850 63.957 62.300 -0.321 0.000 1.035 33 V CB -0.522 31.048 31.823 -0.422 0.000 0.658 33 V HN 0.372 nan 8.190 nan 0.000 0.452 34 K N 0.334 120.471 120.400 -0.437 0.000 2.097 34 K HA -0.243 4.084 4.320 0.011 0.000 0.205 34 K C 1.922 178.426 176.600 -0.160 0.000 1.050 34 K CA 2.048 58.105 56.287 -0.383 0.000 0.938 34 K CB -0.435 31.851 32.500 -0.356 0.000 0.718 34 K HN 0.535 nan 8.250 nan 0.000 0.442 35 D N 0.289 120.609 120.400 -0.134 0.000 2.117 35 D HA -0.101 4.545 4.640 0.011 0.000 0.197 35 D C 1.694 177.964 176.300 -0.050 0.000 0.987 35 D CA 1.622 55.577 54.000 -0.075 0.000 0.829 35 D CB -0.050 40.707 40.800 -0.072 0.000 0.961 35 D HN 0.240 nan 8.370 nan 0.000 0.460 36 A N 0.614 123.396 122.820 -0.064 0.000 1.908 36 A HA -0.231 4.096 4.320 0.011 0.000 0.218 36 A C 2.182 179.775 177.584 0.015 0.000 1.181 36 A CA 1.781 53.802 52.037 -0.027 0.000 0.627 36 A CB -0.731 18.246 19.000 -0.038 0.000 0.818 36 A HN 0.348 nan 8.150 nan 0.000 0.445 37 E N -0.370 119.850 120.200 0.033 0.000 2.085 37 E HA -0.205 4.152 4.350 0.011 0.000 0.194 37 E C 1.496 178.136 176.600 0.067 0.000 0.994 37 E CA 1.326 57.783 56.400 0.096 0.000 0.801 37 E CB -0.220 29.582 29.700 0.169 0.000 0.743 37 E HN 0.581 nan 8.360 nan 0.000 0.453 38 D N 0.557 120.977 120.400 0.034 0.000 2.097 38 D HA -0.144 4.503 4.640 0.011 0.000 0.197 38 D C 2.021 178.335 176.300 0.023 0.000 0.984 38 D CA 1.055 55.072 54.000 0.027 0.000 0.826 38 D CB -0.226 40.580 40.800 0.009 0.000 0.973 38 D HN 0.247 nan 8.370 nan 0.000 0.460 39 Q N -0.046 119.762 119.800 0.014 0.000 2.119 39 Q HA -0.000 4.346 4.340 0.011 0.000 0.201 39 Q C 2.293 178.306 176.000 0.022 0.000 0.972 39 Q CA 0.689 56.499 55.803 0.012 0.000 0.847 39 Q CB 0.036 28.776 28.738 0.002 0.000 0.903 39 Q HN 0.296 nan 8.270 nan 0.000 0.433 40 L N -0.814 120.428 121.223 0.033 0.000 2.446 40 L HA 0.164 4.511 4.340 0.011 0.000 0.219 40 L C 1.112 178.012 176.870 0.049 0.000 1.116 40 L CA 0.281 55.146 54.840 0.042 0.000 0.844 40 L CB -0.217 41.875 42.059 0.055 0.000 0.970 40 L HN 0.375 nan 8.230 nan 0.000 0.457 41 G N 0.960 109.791 108.800 0.051 0.000 2.305 41 G HA2 -0.158 3.808 3.960 0.011 0.000 0.287 41 G HA3 -0.158 3.808 3.960 0.011 0.000 0.287 41 G C 0.099 175.038 174.900 0.065 0.000 1.036 41 G CA 0.402 45.533 45.100 0.052 0.000 0.887 41 G HN 0.605 nan 8.290 nan 0.000 0.505 42 A N -1.064 121.809 122.820 0.088 0.000 2.594 42 A HA 0.867 5.194 4.320 0.011 0.000 0.291 42 A C 0.137 177.818 177.584 0.161 0.000 1.105 42 A CA -0.718 51.385 52.037 0.110 0.000 0.694 42 A CB 1.036 20.103 19.000 0.111 0.000 1.291 42 A HN 0.463 nan 8.150 nan 0.000 0.410 43 R N -0.046 120.567 120.500 0.188 0.000 2.491 43 R HA 0.464 4.811 4.340 0.011 0.000 0.283 43 R C -1.055 175.501 176.300 0.425 0.000 1.072 43 R CA 0.012 56.278 56.100 0.277 0.000 1.048 43 R CB 0.790 31.211 30.300 0.201 0.000 0.983 43 R HN 0.407 nan 8.270 nan 0.000 0.450 44 V N 1.945 122.119 119.914 0.433 0.000 2.531 44 V HA 0.470 4.597 4.120 0.011 0.000 0.301 44 V C 0.335 176.634 176.094 0.343 0.000 1.034 44 V CA -0.826 61.672 62.300 0.330 0.000 0.865 44 V CB 2.006 33.992 31.823 0.272 0.000 0.995 44 V HN 0.950 nan 8.190 nan 0.000 0.424 45 G N 2.765 111.508 108.800 -0.096 0.000 2.388 45 G HA2 0.642 4.609 3.960 0.011 0.000 0.330 45 G HA3 0.642 4.609 3.960 0.011 0.000 0.330 45 G C -1.865 173.090 174.900 0.091 0.000 1.142 45 G CA -0.445 44.620 45.100 -0.059 0.000 0.908 45 G HN 0.624 nan 8.290 nan 0.000 0.473 46 Y N 1.378 121.729 120.300 0.085 0.000 2.513 46 Y HA 0.729 5.283 4.550 0.006 0.000 0.340 46 Y C -1.402 174.548 175.900 0.083 0.000 1.055 46 Y CA -1.406 56.738 58.100 0.074 0.000 1.020 46 Y CB 2.020 40.558 38.460 0.130 0.000 1.301 46 Y HN 0.627 nan 8.280 nan 0.000 0.453 47 I N 4.470 124.582 120.570 -0.764 0.000 2.775 47 I HA 0.374 4.550 4.170 0.011 0.000 0.295 47 I C -1.863 173.808 176.117 -0.744 0.000 1.287 47 I CA -0.433 60.473 61.300 -0.657 0.000 1.029 47 I CB 2.022 39.879 38.000 -0.238 0.000 1.282 47 I HN 0.791 nan 8.210 nan 0.000 0.426 48 E N 6.934 126.817 120.200 -0.529 0.000 2.191 48 E HA 0.514 4.870 4.350 0.011 0.000 0.263 48 E C -2.056 174.441 176.600 -0.172 0.000 0.881 48 E CA -0.728 55.502 56.400 -0.284 0.000 0.757 48 E CB 2.146 31.750 29.700 -0.161 0.000 1.147 48 E HN 0.512 nan 8.360 nan 0.000 0.414 49 L N 4.041 125.191 121.223 -0.122 0.000 2.362 49 L HA 0.390 4.736 4.340 0.011 0.000 0.271 49 L C -0.710 176.111 176.870 -0.081 0.000 1.002 49 L CA -0.541 54.245 54.840 -0.090 0.000 0.818 49 L CB 1.827 43.847 42.059 -0.065 0.000 1.298 49 L HN 0.543 nan 8.230 nan 0.000 0.420 50 D N 3.245 123.595 120.400 -0.082 0.000 2.383 50 D HA 0.000 4.647 4.640 0.011 0.000 0.252 50 D C 0.945 177.217 176.300 -0.046 0.000 1.166 50 D CA -0.177 53.777 54.000 -0.078 0.000 0.879 50 D CB 1.376 42.130 40.800 -0.076 0.000 1.164 50 D HN 0.671 nan 8.370 nan 0.000 0.462 51 L N 5.772 126.978 121.223 -0.029 0.000 2.046 51 L HA -0.160 4.187 4.340 0.011 0.000 0.208 51 L C 1.849 178.705 176.870 -0.024 0.000 1.077 51 L CA 1.758 56.589 54.840 -0.016 0.000 0.747 51 L CB -0.778 41.280 42.059 -0.002 0.000 0.896 51 L HN 0.505 nan 8.230 nan 0.000 0.432 52 N N -1.103 117.579 118.700 -0.030 0.000 2.109 52 N HA -0.183 4.563 4.740 0.011 0.000 0.188 52 N C 1.904 177.396 175.510 -0.031 0.000 1.034 52 N CA 1.741 54.773 53.050 -0.031 0.000 0.846 52 N CB -0.190 38.277 38.487 -0.032 0.000 1.010 52 N HN 0.520 nan 8.380 nan 0.000 0.425 53 S N -1.994 113.685 115.700 -0.034 0.000 2.478 53 S HA 0.243 4.720 4.470 0.011 0.000 0.222 53 S C 1.620 176.199 174.600 -0.035 0.000 1.008 53 S CA 0.709 58.888 58.200 -0.034 0.000 0.928 53 S CB -0.154 63.024 63.200 -0.037 0.000 0.781 53 S HN 0.604 nan 8.310 nan 0.000 0.518 54 G N 0.908 109.686 108.800 -0.037 0.000 2.179 54 G HA2 -0.292 3.674 3.960 0.011 0.000 0.260 54 G HA3 -0.292 3.674 3.960 0.011 0.000 0.260 54 G C 0.075 174.950 174.900 -0.042 0.000 0.977 54 G CA 0.334 45.411 45.100 -0.037 0.000 0.641 54 G HN 0.768 nan 8.290 nan 0.000 0.533 55 K N 1.380 121.753 120.400 -0.045 0.000 2.412 55 K HA 0.462 4.789 4.320 0.011 0.000 0.281 55 K C 0.709 177.276 176.600 -0.056 0.000 1.027 55 K CA -0.574 55.685 56.287 -0.047 0.000 0.989 55 K CB -0.033 32.438 32.500 -0.047 0.000 0.935 55 K HN 0.306 nan 8.250 nan 0.000 0.475 56 I N 7.540 128.080 120.570 -0.050 0.000 2.436 56 I HA -0.033 4.143 4.170 0.011 0.000 0.289 56 I C 1.029 177.112 176.117 -0.056 0.000 1.083 56 I CA -0.105 61.161 61.300 -0.057 0.000 1.372 56 I CB 0.443 38.417 38.000 -0.043 0.000 1.408 56 I HN 0.599 nan 8.210 nan 0.000 0.516 57 L N 4.715 125.895 121.223 -0.071 0.000 2.202 57 L HA 0.140 4.486 4.340 0.011 0.000 0.205 57 L C 0.563 177.417 176.870 -0.027 0.000 1.083 57 L CA 0.888 55.691 54.840 -0.062 0.000 0.790 57 L CB -0.073 41.929 42.059 -0.095 0.000 0.942 57 L HN 0.590 nan 8.230 nan 0.000 0.452 58 E N -0.895 119.292 120.200 -0.020 0.000 2.375 58 E HA 0.427 4.784 4.350 0.011 0.000 0.280 58 E C -1.301 175.316 176.600 0.029 0.000 0.972 58 E CA -0.348 56.086 56.400 0.056 0.000 0.782 58 E CB 1.978 31.780 29.700 0.170 0.000 1.229 58 E HN 0.051 nan 8.360 nan 0.000 0.439 59 S N 1.522 117.302 115.700 0.132 0.000 2.588 59 S HA 0.818 5.294 4.470 0.011 0.000 0.269 59 S C -1.705 173.107 174.600 0.354 0.000 1.157 59 S CA -0.840 57.451 58.200 0.152 0.000 0.824 59 S CB 1.169 64.403 63.200 0.057 0.000 1.126 59 S HN 0.439 nan 8.310 nan 0.000 0.464 60 F N 1.834 121.888 119.950 0.174 0.000 2.689 60 F HA 0.579 5.113 4.527 0.012 0.000 0.332 60 F C 0.293 176.197 175.800 0.173 0.000 1.209 60 F CA -0.595 57.508 58.000 0.171 0.000 1.028 60 F CB 1.450 40.570 39.000 0.199 0.000 1.291 60 F HN 0.932 nan 8.300 nan 0.000 0.500 61 R N 3.933 124.223 120.500 -0.349 0.000 3.416 61 R HA -0.158 4.188 4.340 0.011 0.000 0.263 61 R C -2.026 174.300 176.300 0.043 0.000 1.053 61 R CA 0.680 56.653 56.100 -0.211 0.000 0.705 61 R CB -1.388 28.772 30.300 -0.233 0.000 1.124 61 R HN 0.515 nan 8.270 nan 0.000 0.444 62 P HA -0.196 nan 4.420 nan 0.000 0.217 62 P C 0.322 177.669 177.300 0.078 0.000 1.148 62 P CA 1.427 64.567 63.100 0.067 0.000 0.828 62 P CB 0.176 31.897 31.700 0.035 0.000 0.783 63 E N -0.519 119.711 120.200 0.049 0.000 2.496 63 E HA 0.143 4.499 4.350 0.011 0.000 0.200 63 E C 0.107 176.723 176.600 0.026 0.000 1.016 63 E CA -0.162 56.260 56.400 0.038 0.000 0.962 63 E CB 0.346 30.052 29.700 0.010 0.000 1.071 63 E HN 0.465 nan 8.360 nan 0.000 0.457 64 E N 1.285 121.517 120.200 0.054 0.000 2.277 64 E HA 0.290 4.647 4.350 0.011 0.000 0.274 64 E C -0.171 176.393 176.600 -0.060 0.000 1.022 64 E CA -0.467 55.901 56.400 -0.053 0.000 0.853 64 E CB 1.430 31.055 29.700 -0.124 0.000 1.086 64 E HN -0.035 nan 8.360 nan 0.000 0.397 65 R N 1.736 122.107 120.500 -0.215 0.000 2.441 65 R HA 0.405 4.752 4.340 0.011 0.000 0.284 65 R C -0.806 175.234 176.300 -0.433 0.000 1.070 65 R CA 0.044 56.032 56.100 -0.186 0.000 1.047 65 R CB 0.527 30.742 30.300 -0.141 0.000 1.016 65 R HN 0.326 nan 8.270 nan 0.000 0.477 66 F N 1.830 121.673 119.950 -0.178 0.000 2.613 66 F HA 0.359 4.893 4.527 0.011 0.000 0.310 66 F C -2.135 173.473 175.800 -0.320 0.000 1.085 66 F CA -2.753 55.109 58.000 -0.230 0.000 0.945 66 F CB 1.961 40.782 39.000 -0.298 0.000 1.298 66 F HN 0.300 nan 8.300 nan 0.000 0.455 67 P HA 0.224 nan 4.420 nan 0.000 0.271 67 P C 0.404 177.635 177.300 -0.114 0.000 1.216 67 P CA 0.106 63.179 63.100 -0.045 0.000 0.771 67 P CB 0.635 32.352 31.700 0.028 0.000 0.864 68 M N 1.996 121.559 119.600 -0.061 0.000 2.288 68 M HA -0.052 4.435 4.480 0.011 0.000 0.266 68 M C 0.901 177.338 176.300 0.228 0.000 1.072 68 M CA 1.243 56.581 55.300 0.063 0.000 1.132 68 M CB -0.428 32.256 32.600 0.140 0.000 1.386 68 M HN 0.438 nan 8.290 nan 0.000 0.432 69 M N -1.470 118.239 119.600 0.182 0.000 7.319 69 M HA -0.350 4.136 4.480 0.011 0.000 0.097 69 M C 1.053 177.541 176.300 0.315 0.000 0.480 69 M CA 1.196 56.622 55.300 0.209 0.000 1.311 69 M CB -1.391 31.312 32.600 0.170 0.000 0.421 69 M HN 0.020 nan 8.290 nan 0.000 0.169 70 S N -0.075 115.750 115.700 0.210 0.000 2.537 70 S HA -0.089 4.387 4.470 0.011 0.000 0.240 70 S C 1.579 176.200 174.600 0.036 0.000 0.981 70 S CA 1.487 59.754 58.200 0.112 0.000 0.948 70 S CB -0.825 62.398 63.200 0.038 0.000 0.759 70 S HN 0.787 nan 8.310 nan 0.000 0.531 71 T N 0.250 114.896 114.554 0.153 0.000 3.007 71 T HA -0.110 4.247 4.350 0.011 0.000 0.270 71 T C 1.514 176.289 174.700 0.127 0.000 1.107 71 T CA 0.822 63.004 62.100 0.137 0.000 1.118 71 T CB -0.796 68.222 68.868 0.250 0.000 0.889 71 T HN 0.597 nan 8.240 nan 0.000 0.506 72 F N 1.848 121.847 119.950 0.083 0.000 2.365 72 F HA 0.298 4.832 4.527 0.011 0.000 0.300 72 F C 1.878 177.696 175.800 0.031 0.000 1.090 72 F CA 0.140 58.173 58.000 0.055 0.000 1.408 72 F CB -0.443 38.571 39.000 0.023 0.000 1.060 72 F HN 0.021 nan 8.300 nan 0.000 0.534 73 K N 0.788 120.635 120.400 -0.922 0.000 2.280 73 K HA -0.069 4.257 4.320 0.011 0.000 0.202 73 K C 2.001 178.410 176.600 -0.319 0.000 1.047 73 K CA 1.169 56.961 56.287 -0.826 0.000 0.942 73 K CB -0.297 31.808 32.500 -0.658 0.000 0.739 73 K HN 0.302 nan 8.250 nan 0.000 0.457 74 V N 1.527 121.354 119.914 -0.144 0.000 2.379 74 V HA -0.183 3.943 4.120 0.011 0.000 0.245 74 V C 2.035 178.154 176.094 0.041 0.000 1.044 74 V CA 1.425 63.719 62.300 -0.010 0.000 1.036 74 V CB -0.301 31.551 31.823 0.049 0.000 0.664 74 V HN 0.276 nan 8.190 nan 0.000 0.453 75 L N -0.663 120.604 121.223 0.074 0.000 2.093 75 L HA -0.157 4.189 4.340 0.011 0.000 0.208 75 L C 2.453 179.377 176.870 0.090 0.000 1.085 75 L CA 1.115 56.045 54.840 0.151 0.000 0.755 75 L CB -0.669 41.522 42.059 0.219 0.000 0.904 75 L HN 0.352 nan 8.230 nan 0.000 0.435 76 L N -0.146 121.100 121.223 0.038 0.000 2.017 76 L HA -0.201 4.146 4.340 0.011 0.000 0.208 76 L C 2.465 179.281 176.870 -0.089 0.000 1.073 76 L CA 1.881 56.712 54.840 -0.015 0.000 0.745 76 L CB -0.620 41.418 42.059 -0.034 0.000 0.894 76 L HN 0.214 nan 8.230 nan 0.000 0.432 77 c N 0.309 118.861 118.600 -0.080 0.000 2.432 77 c HA 0.054 4.631 4.570 0.011 0.000 0.282 77 c C 2.733 176.852 174.090 0.048 0.000 1.388 77 c CA 0.373 56.684 56.329 -0.029 0.000 1.777 77 c CB -1.929 40.548 42.510 -0.054 0.000 1.882 77 c HN 0.785 nan 8.230 nan 0.000 0.520 78 G N 0.609 109.429 108.800 0.034 0.000 2.402 78 G HA2 -0.033 3.934 3.960 0.011 0.000 0.216 78 G HA3 -0.033 3.934 3.960 0.011 0.000 0.216 78 G C 1.868 176.652 174.900 -0.193 0.000 1.162 78 G CA 0.957 46.088 45.100 0.052 0.000 0.777 78 G HN 0.581 nan 8.290 nan 0.000 0.539 79 A N 0.068 122.560 122.820 -0.548 0.000 1.930 79 A HA 0.137 4.463 4.320 0.011 0.000 0.217 79 A C 2.591 179.889 177.584 -0.476 0.000 1.175 79 A CA 1.651 53.000 52.037 -1.146 0.000 0.627 79 A CB -0.528 17.837 19.000 -1.058 0.000 0.815 79 A HN 0.234 nan 8.150 nan 0.000 0.443 80 V N 0.232 120.005 119.914 -0.235 0.000 2.261 80 V HA -0.272 3.855 4.120 0.011 0.000 0.246 80 V C 2.546 178.618 176.094 -0.037 0.000 1.047 80 V CA 2.057 64.298 62.300 -0.099 0.000 1.015 80 V CB -0.779 31.020 31.823 -0.040 0.000 0.642 80 V HN 0.590 nan 8.190 nan 0.000 0.446 81 L N -0.058 121.173 121.223 0.013 0.000 2.191 81 L HA -0.169 4.178 4.340 0.011 0.000 0.212 81 L C 2.642 179.528 176.870 0.027 0.000 1.103 81 L CA 1.683 56.554 54.840 0.051 0.000 0.769 81 L CB -0.595 41.515 42.059 0.085 0.000 0.908 81 L HN 0.383 nan 8.230 nan 0.000 0.438 82 S N -0.269 115.427 115.700 -0.007 0.000 2.402 82 S HA -0.112 4.364 4.470 0.011 0.000 0.229 82 S C 2.129 176.753 174.600 0.040 0.000 1.021 82 S CA 0.907 59.142 58.200 0.058 0.000 0.974 82 S CB -0.005 63.282 63.200 0.144 0.000 0.800 82 S HN 0.348 nan 8.310 nan 0.000 0.484 83 R N 0.171 120.666 120.500 -0.008 0.000 2.073 83 R HA 0.002 4.348 4.340 0.011 0.000 0.229 83 R C 2.260 178.573 176.300 0.022 0.000 1.120 83 R CA 1.455 57.559 56.100 0.007 0.000 0.967 83 R CB -0.634 29.657 30.300 -0.014 0.000 0.862 83 R HN 0.322 nan 8.270 nan 0.000 0.436 84 V N 1.796 121.724 119.914 0.023 0.000 2.255 84 V HA -0.263 3.863 4.120 0.011 0.000 0.247 84 V C 1.609 177.720 176.094 0.029 0.000 1.051 84 V CA 2.046 64.364 62.300 0.029 0.000 1.018 84 V CB -0.501 31.345 31.823 0.037 0.000 0.641 84 V HN 0.241 nan 8.190 nan 0.000 0.445 85 D N 0.713 121.132 120.400 0.032 0.000 2.133 85 D HA -0.147 4.500 4.640 0.011 0.000 0.195 85 D C 1.928 178.249 176.300 0.034 0.000 0.997 85 D CA 1.780 55.800 54.000 0.032 0.000 0.840 85 D CB -0.355 40.470 40.800 0.042 0.000 0.947 85 D HN 0.485 nan 8.370 nan 0.000 0.452 86 A N -0.425 122.419 122.820 0.040 0.000 2.259 86 A HA 0.407 4.733 4.320 0.011 0.000 0.208 86 A C 1.614 179.217 177.584 0.032 0.000 1.201 86 A CA 0.905 52.966 52.037 0.040 0.000 0.824 86 A CB -0.505 18.525 19.000 0.050 0.000 0.838 86 A HN 0.254 nan 8.150 nan 0.000 0.485 87 G N -0.801 108.016 108.800 0.028 0.000 2.198 87 G HA2 -0.306 3.661 3.960 0.011 0.000 0.260 87 G HA3 -0.306 3.661 3.960 0.011 0.000 0.260 87 G C 0.431 175.346 174.900 0.026 0.000 1.025 87 G CA 0.666 45.781 45.100 0.025 0.000 0.769 87 G HN 0.648 nan 8.290 nan 0.000 0.507 88 Q N -1.206 118.610 119.800 0.027 0.000 2.281 88 Q HA 0.386 4.733 4.340 0.011 0.000 0.215 88 Q C 0.639 176.654 176.000 0.024 0.000 0.867 88 Q CA 0.700 56.519 55.803 0.026 0.000 0.940 88 Q CB 1.016 29.771 28.738 0.028 0.000 1.111 88 Q HN 0.522 nan 8.270 nan 0.000 0.513 89 E N 0.335 120.549 120.200 0.024 0.000 2.412 89 E HA 0.279 4.635 4.350 0.011 0.000 0.279 89 E C -1.835 174.781 176.600 0.028 0.000 0.984 89 E CA -0.502 55.913 56.400 0.024 0.000 0.788 89 E CB 1.425 31.137 29.700 0.020 0.000 1.277 89 E HN -0.158 nan 8.360 nan 0.000 0.455 90 Q N 2.041 121.859 119.800 0.030 0.000 2.337 90 Q HA 0.453 4.799 4.340 0.011 0.000 0.270 90 Q C 0.295 176.319 176.000 0.041 0.000 1.043 90 Q CA -0.349 55.473 55.803 0.032 0.000 0.794 90 Q CB 1.899 30.654 28.738 0.028 0.000 1.281 90 Q HN 0.646 nan 8.270 nan 0.000 0.446 91 L N 0.597 121.851 121.223 0.052 0.000 2.191 91 L HA -0.082 4.264 4.340 0.011 0.000 0.212 91 L C 1.573 178.477 176.870 0.056 0.000 1.103 91 L CA 1.530 56.415 54.840 0.075 0.000 0.769 91 L CB -0.071 42.047 42.059 0.097 0.000 0.908 91 L HN 0.933 nan 8.230 nan 0.000 0.438 92 G N -0.763 108.060 108.800 0.039 0.000 2.880 92 G HA2 -0.079 3.888 3.960 0.011 0.000 0.209 92 G HA3 -0.079 3.888 3.960 0.011 0.000 0.209 92 G C 0.841 175.751 174.900 0.017 0.000 1.157 92 G CA -0.452 44.663 45.100 0.026 0.000 0.779 92 G HN 0.175 nan 8.290 nan 0.000 0.539 93 R N 0.747 121.260 120.500 0.020 0.000 2.585 93 R HA 0.190 4.537 4.340 0.011 0.000 0.275 93 R C 0.164 176.464 176.300 0.001 0.000 1.018 93 R CA -0.339 55.772 56.100 0.018 0.000 1.072 93 R CB 0.295 30.609 30.300 0.025 0.000 0.953 93 R HN 0.139 nan 8.270 nan 0.000 0.419 94 R N 4.854 125.350 120.500 -0.007 0.000 2.312 94 R HA 0.297 4.644 4.340 0.011 0.000 0.311 94 R C -0.709 175.546 176.300 -0.076 0.000 1.004 94 R CA -0.444 55.615 56.100 -0.067 0.000 0.902 94 R CB 0.748 30.988 30.300 -0.099 0.000 1.073 94 R HN 0.576 nan 8.270 nan 0.000 0.457 95 I N 4.576 125.088 120.570 -0.095 0.000 2.354 95 I HA 0.252 4.429 4.170 0.011 0.000 0.292 95 I C -0.119 175.954 176.117 -0.073 0.000 0.989 95 I CA -0.738 60.555 61.300 -0.012 0.000 1.188 95 I CB 1.337 39.372 38.000 0.058 0.000 1.342 95 I HN 0.514 nan 8.210 nan 0.000 0.457 96 H N 6.572 125.708 119.070 0.110 0.000 2.467 96 H HA 0.422 4.985 4.556 0.011 0.000 0.326 96 H C -1.063 174.338 175.328 0.122 0.000 1.094 96 H CA -0.188 55.883 56.048 0.039 0.000 1.253 96 H CB 1.608 31.364 29.762 -0.010 0.000 1.439 96 H HN 0.512 nan 8.280 nan 0.000 0.479 97 Y N -0.217 120.149 120.300 0.110 0.000 2.805 97 Y HA 0.607 5.164 4.550 0.011 0.000 0.323 97 Y C -0.323 175.613 175.900 0.061 0.000 1.279 97 Y CA -1.179 56.962 58.100 0.069 0.000 1.103 97 Y CB 0.946 39.430 38.460 0.041 0.000 1.324 97 Y HN 0.552 nan 8.280 nan 0.000 0.498 98 S N -0.980 114.848 115.700 0.214 0.000 2.794 98 S HA 0.281 4.758 4.470 0.011 0.000 0.299 98 S C 0.428 175.120 174.600 0.152 0.000 1.179 98 S CA -0.451 57.805 58.200 0.093 0.000 0.838 98 S CB 1.701 64.929 63.200 0.047 0.000 1.206 98 S HN 0.787 nan 8.310 nan 0.000 0.523 99 Q N 1.188 121.036 119.800 0.081 0.000 2.133 99 Q HA -0.171 4.175 4.340 0.011 0.000 0.208 99 Q C 1.578 177.619 176.000 0.068 0.000 0.991 99 Q CA 2.807 58.653 55.803 0.072 0.000 0.867 99 Q CB -1.034 27.726 28.738 0.037 0.000 0.911 99 Q HN 0.829 nan 8.270 nan 0.000 0.417 100 N N -0.092 118.640 118.700 0.054 0.000 2.205 100 N HA -0.158 4.588 4.740 0.011 0.000 0.186 100 N C 0.950 176.482 175.510 0.037 0.000 1.015 100 N CA 1.198 54.269 53.050 0.035 0.000 0.862 100 N CB -0.084 38.416 38.487 0.023 0.000 0.986 100 N HN 0.316 nan 8.380 nan 0.000 0.429 101 D N 0.650 121.092 120.400 0.071 0.000 2.277 101 D HA -0.002 4.644 4.640 0.011 0.000 0.208 101 D C 0.389 176.707 176.300 0.030 0.000 0.962 101 D CA 0.376 54.407 54.000 0.052 0.000 0.865 101 D CB 0.135 40.992 40.800 0.096 0.000 0.939 101 D HN 0.276 nan 8.370 nan 0.000 0.510 102 L N 1.972 123.227 121.223 0.054 0.000 2.462 102 L HA 0.077 4.424 4.340 0.011 0.000 0.272 102 L C 0.564 177.450 176.870 0.026 0.000 1.166 102 L CA -0.277 54.583 54.840 0.034 0.000 0.880 102 L CB 0.845 42.936 42.059 0.054 0.000 1.142 102 L HN -0.160 nan 8.230 nan 0.000 0.473 103 V N 0.368 120.297 119.914 0.025 0.000 3.204 103 V HA 0.488 4.615 4.120 0.011 0.000 0.316 103 V C -0.123 176.004 176.094 0.055 0.000 1.160 103 V CA -1.140 61.186 62.300 0.043 0.000 1.044 103 V CB 1.670 33.529 31.823 0.060 0.000 1.136 103 V HN 0.839 nan 8.190 nan 0.000 0.455 104 E N 0.581 120.826 120.200 0.076 0.000 2.467 104 E HA 0.013 4.369 4.350 0.011 0.000 0.264 104 E C -0.407 176.295 176.600 0.170 0.000 1.020 104 E CA 0.010 56.474 56.400 0.106 0.000 0.945 104 E CB -0.075 29.689 29.700 0.107 0.000 0.942 104 E HN 1.243 nan 8.360 nan 0.000 0.449 105 Y N 1.688 122.001 120.300 0.021 0.000 2.973 105 Y HA -0.251 4.306 4.550 0.011 0.000 0.153 105 Y C -1.236 174.671 175.900 0.011 0.000 1.748 105 Y CA 0.998 59.108 58.100 0.017 0.000 0.920 105 Y CB -1.325 37.147 38.460 0.020 0.000 1.478 105 Y HN 0.519 nan 8.280 nan 0.000 0.366 106 S N 5.060 120.585 115.700 -0.292 0.000 2.128 106 S HA 0.218 4.695 4.470 0.011 0.000 0.157 106 S C -1.256 173.188 174.600 -0.260 0.000 1.650 106 S CA -0.147 57.900 58.200 -0.255 0.000 1.269 106 S CB 1.147 64.282 63.200 -0.108 0.000 1.227 106 S HN 0.516 nan 8.310 nan 0.000 0.405 107 P HA -0.072 nan 4.420 nan 0.000 0.218 107 P C 1.169 178.389 177.300 -0.134 0.000 1.149 107 P CA 0.902 63.844 63.100 -0.262 0.000 0.817 107 P CB 0.185 31.682 31.700 -0.337 0.000 0.785 108 V N 0.656 120.503 119.914 -0.112 0.000 2.403 108 V HA -0.116 4.011 4.120 0.011 0.000 0.239 108 V C 2.958 179.108 176.094 0.093 0.000 1.041 108 V CA 2.396 64.699 62.300 0.005 0.000 1.051 108 V CB -1.964 29.861 31.823 0.004 0.000 0.704 108 V HN 0.205 nan 8.190 nan 0.000 0.472 109 T N 0.765 115.340 114.554 0.035 0.000 2.803 109 T HA -0.277 4.080 4.350 0.011 0.000 0.269 109 T C 1.605 176.421 174.700 0.195 0.000 1.052 109 T CA 1.807 63.970 62.100 0.106 0.000 1.136 109 T CB -0.623 68.149 68.868 -0.160 0.000 0.864 109 T HN 0.786 nan 8.240 nan 0.000 0.467 110 E N 1.396 121.634 120.200 0.064 0.000 2.409 110 E HA -0.104 4.252 4.350 0.011 0.000 0.198 110 E C 1.740 178.349 176.600 0.014 0.000 1.024 110 E CA 0.715 57.150 56.400 0.059 0.000 0.861 110 E CB -0.254 29.445 29.700 -0.002 0.000 0.788 110 E HN 0.497 nan 8.360 nan 0.000 0.521 111 K N -0.189 120.185 120.400 -0.044 0.000 2.358 111 K HA 0.115 4.441 4.320 0.011 0.000 0.197 111 K C 0.343 176.681 176.600 -0.436 0.000 1.025 111 K CA 0.057 56.204 56.287 -0.234 0.000 1.104 111 K CB 0.500 32.801 32.500 -0.331 0.000 0.855 111 K HN 0.230 nan 8.250 nan 0.000 0.531 112 H N 0.057 119.168 119.070 0.067 0.000 2.549 112 H HA 0.165 4.727 4.556 0.011 0.000 0.253 112 H C 1.109 176.354 175.328 -0.138 0.000 1.170 112 H CA -0.116 55.943 56.048 0.019 0.000 0.943 112 H CB 0.453 30.263 29.762 0.080 0.000 1.849 112 H HN 0.039 nan 8.280 nan 0.000 0.603 113 L N 0.009 121.177 121.223 -0.090 0.000 2.079 113 L HA -0.157 4.189 4.340 0.011 0.000 0.210 113 L C 2.219 178.946 176.870 -0.239 0.000 1.081 113 L CA 1.492 56.163 54.840 -0.282 0.000 0.752 113 L CB -0.372 41.627 42.059 -0.100 0.000 0.896 113 L HN 0.186 nan 8.230 nan 0.000 0.433 114 T N -1.118 113.372 114.554 -0.106 0.000 2.701 114 T HA -0.147 4.209 4.350 0.011 0.000 0.263 114 T C 1.138 175.830 174.700 -0.013 0.000 1.040 114 T CA 1.482 63.550 62.100 -0.053 0.000 1.147 114 T CB -0.115 68.738 68.868 -0.024 0.000 0.865 114 T HN 0.370 nan 8.240 nan 0.000 0.426 115 D N 0.364 120.764 120.400 0.001 0.000 2.395 115 D HA 0.351 4.998 4.640 0.011 0.000 0.213 115 D C 1.235 177.484 176.300 -0.085 0.000 1.110 115 D CA 0.399 54.421 54.000 0.037 0.000 0.835 115 D CB 0.542 41.372 40.800 0.049 0.000 0.965 115 D HN 0.464 nan 8.370 nan 0.000 0.505 116 G N 1.560 110.254 108.800 -0.177 0.000 2.697 116 G HA2 -0.248 3.718 3.960 0.011 0.000 0.240 116 G HA3 -0.248 3.718 3.960 0.011 0.000 0.240 116 G C -0.393 174.457 174.900 -0.084 0.000 1.346 116 G CA -0.212 44.742 45.100 -0.244 0.000 0.887 116 G HN 0.177 nan 8.290 nan 0.000 0.569 117 M N 0.082 119.667 119.600 -0.025 0.000 2.520 117 M HA 0.506 4.993 4.480 0.011 0.000 0.283 117 M C 0.498 176.753 176.300 -0.075 0.000 1.237 117 M CA -0.313 54.939 55.300 -0.079 0.000 0.885 117 M CB 2.618 35.188 32.600 -0.049 0.000 1.727 117 M HN 1.103 nan 8.290 nan 0.000 0.468 118 T N -1.472 113.034 114.554 -0.079 0.000 2.849 118 T HA 0.342 4.698 4.350 0.011 0.000 0.284 118 T C 1.087 175.765 174.700 -0.037 0.000 1.004 118 T CA -0.879 61.193 62.100 -0.046 0.000 1.021 118 T CB 0.915 69.768 68.868 -0.024 0.000 1.013 118 T HN 0.410 nan 8.240 nan 0.000 0.527 119 V N 1.307 121.213 119.914 -0.014 0.000 2.324 119 V HA -0.203 3.924 4.120 0.011 0.000 0.250 119 V C 2.986 179.066 176.094 -0.022 0.000 1.060 119 V CA 2.445 64.735 62.300 -0.017 0.000 1.042 119 V CB -1.109 30.724 31.823 0.016 0.000 0.650 119 V HN 0.972 nan 8.190 nan 0.000 0.450 120 R N 0.433 120.966 120.500 0.056 0.000 2.073 120 R HA -0.205 4.142 4.340 0.011 0.000 0.234 120 R C 2.181 178.503 176.300 0.037 0.000 1.134 120 R CA 2.140 58.344 56.100 0.172 0.000 0.952 120 R CB -0.297 30.128 30.300 0.208 0.000 0.850 120 R HN 0.625 nan 8.270 nan 0.000 0.433 121 E N 0.421 120.607 120.200 -0.022 0.000 2.204 121 E HA -0.142 4.215 4.350 0.011 0.000 0.194 121 E C 2.043 178.544 176.600 -0.165 0.000 0.989 121 E CA 1.005 57.356 56.400 -0.082 0.000 0.824 121 E CB 0.007 29.642 29.700 -0.108 0.000 0.756 121 E HN 0.391 nan 8.360 nan 0.000 0.477 122 L N -0.056 121.060 121.223 -0.180 0.000 2.131 122 L HA -0.125 4.222 4.340 0.011 0.000 0.206 122 L C 2.418 179.079 176.870 -0.349 0.000 1.087 122 L CA 0.501 55.211 54.840 -0.217 0.000 0.767 122 L CB -0.174 41.786 42.059 -0.166 0.000 0.917 122 L HN 0.261 nan 8.230 nan 0.000 0.441 123 c N -1.338 116.947 118.600 -0.525 0.000 2.440 123 c HA -0.144 4.433 4.570 0.011 0.000 0.278 123 c C 3.329 176.779 174.090 -1.066 0.000 1.295 123 c CA 1.276 57.058 56.329 -0.912 0.000 1.738 123 c CB -0.434 41.161 42.510 -1.524 0.000 1.987 123 c HN 0.558 nan 8.230 nan 0.000 0.492 124 S N 0.536 115.664 115.700 -0.954 0.000 2.359 124 S HA -0.158 4.319 4.470 0.011 0.000 0.224 124 S C 2.031 176.443 174.600 -0.314 0.000 1.035 124 S CA 1.778 59.620 58.200 -0.596 0.000 1.018 124 S CB -0.295 62.805 63.200 -0.166 0.000 0.876 124 S HN 0.628 nan 8.310 nan 0.000 0.448 125 A N 1.202 123.870 122.820 -0.254 0.000 1.898 125 A HA 0.229 4.556 4.320 0.011 0.000 0.216 125 A C 2.458 179.940 177.584 -0.170 0.000 1.181 125 A CA 1.832 53.770 52.037 -0.165 0.000 0.620 125 A CB -1.356 17.562 19.000 -0.137 0.000 0.819 125 A HN 0.741 nan 8.150 nan 0.000 0.442 126 A N -0.272 122.407 122.820 -0.235 0.000 1.902 126 A HA -0.036 4.291 4.320 0.011 0.000 0.217 126 A C 2.139 179.604 177.584 -0.197 0.000 1.181 126 A CA 1.575 53.483 52.037 -0.215 0.000 0.623 126 A CB -0.490 18.343 19.000 -0.277 0.000 0.818 126 A HN 0.497 nan 8.150 nan 0.000 0.443 127 I N -0.423 120.003 120.570 -0.240 0.000 2.296 127 I HA -0.145 4.031 4.170 0.011 0.000 0.242 127 I C 2.833 178.910 176.117 -0.066 0.000 1.087 127 I CA 1.699 62.910 61.300 -0.149 0.000 1.393 127 I CB -0.494 37.428 38.000 -0.129 0.000 1.093 127 I HN 0.515 nan 8.210 nan 0.000 0.421 128 T N -1.361 113.156 114.554 -0.062 0.000 2.985 128 T HA -0.022 4.335 4.350 0.011 0.000 0.266 128 T C 1.530 176.235 174.700 0.007 0.000 1.076 128 T CA 0.815 62.910 62.100 -0.007 0.000 1.135 128 T CB 0.106 68.982 68.868 0.013 0.000 0.890 128 T HN 0.078 nan 8.240 nan 0.000 0.480 129 M N 0.233 119.832 119.600 -0.002 0.000 2.306 129 M HA 0.421 4.907 4.480 0.011 0.000 0.292 129 M C 0.934 177.319 176.300 0.142 0.000 1.018 129 M CA 0.006 55.337 55.300 0.051 0.000 1.007 129 M CB -0.030 32.567 32.600 -0.005 0.000 1.510 129 M HN 0.318 nan 8.290 nan 0.000 0.537 130 S N 2.427 118.175 115.700 0.081 0.000 3.641 130 S HA -0.129 4.347 4.470 0.011 0.000 0.346 130 S C 0.148 174.881 174.600 0.222 0.000 1.074 130 S CA 0.492 58.776 58.200 0.139 0.000 1.026 130 S CB -1.264 62.051 63.200 0.190 0.000 0.908 130 S HN 0.648 nan 8.310 nan 0.000 0.479 131 D N 0.822 121.241 120.400 0.031 0.000 2.382 131 D HA 0.089 4.736 4.640 0.011 0.000 0.259 131 D C 1.283 177.581 176.300 -0.003 0.000 1.224 131 D CA -0.161 53.800 54.000 -0.065 0.000 0.894 131 D CB 0.333 41.053 40.800 -0.134 0.000 1.127 131 D HN 0.300 nan 8.370 nan 0.000 0.487 132 N N 2.288 121.031 118.700 0.072 0.000 2.142 132 N HA -0.122 4.624 4.740 0.011 0.000 0.186 132 N C 1.561 177.101 175.510 0.050 0.000 1.023 132 N CA 1.101 54.214 53.050 0.104 0.000 0.852 132 N CB -0.186 38.397 38.487 0.160 0.000 0.998 132 N HN 0.442 nan 8.380 nan 0.000 0.424 133 T N 1.070 115.613 114.554 -0.018 0.000 2.788 133 T HA -0.041 4.316 4.350 0.011 0.000 0.268 133 T C 1.965 176.593 174.700 -0.120 0.000 1.044 133 T CA 1.256 63.313 62.100 -0.072 0.000 1.139 133 T CB -0.311 68.468 68.868 -0.148 0.000 0.867 133 T HN 0.326 nan 8.240 nan 0.000 0.454 134 A N 1.504 124.238 122.820 -0.144 0.000 1.908 134 A HA 0.092 4.418 4.320 0.011 0.000 0.218 134 A C 2.642 180.165 177.584 -0.101 0.000 1.181 134 A CA 1.901 53.840 52.037 -0.164 0.000 0.627 134 A CB -1.098 17.800 19.000 -0.170 0.000 0.818 134 A HN 0.514 nan 8.150 nan 0.000 0.445 135 A N 0.127 122.915 122.820 -0.052 0.000 1.877 135 A HA -0.196 4.131 4.320 0.011 0.000 0.216 135 A C 1.952 179.602 177.584 0.109 0.000 1.186 135 A CA 1.833 53.871 52.037 0.003 0.000 0.620 135 A CB -0.633 18.402 19.000 0.058 0.000 0.822 135 A HN 0.529 nan 8.150 nan 0.000 0.443 136 N N 0.183 118.979 118.700 0.159 0.000 2.120 136 N HA -0.095 4.652 4.740 0.011 0.000 0.188 136 N C 1.635 177.303 175.510 0.263 0.000 1.024 136 N CA 1.364 54.597 53.050 0.304 0.000 0.852 136 N CB -0.515 38.149 38.487 0.294 0.000 1.003 136 N HN 0.516 nan 8.380 nan 0.000 0.424 137 L N 0.343 121.620 121.223 0.089 0.000 2.083 137 L HA -0.092 4.255 4.340 0.011 0.000 0.209 137 L C 2.142 179.049 176.870 0.061 0.000 1.083 137 L CA 0.730 55.600 54.840 0.051 0.000 0.752 137 L CB -0.354 41.661 42.059 -0.073 0.000 0.899 137 L HN 0.130 nan 8.230 nan 0.000 0.433 138 L N -0.809 120.425 121.223 0.018 0.000 2.109 138 L HA -0.195 4.151 4.340 0.011 0.000 0.207 138 L C 2.481 179.358 176.870 0.013 0.000 1.086 138 L CA 0.945 55.779 54.840 -0.009 0.000 0.760 138 L CB -0.343 41.675 42.059 -0.068 0.000 0.910 138 L HN 0.235 nan 8.230 nan 0.000 0.437 139 L N -0.670 120.569 121.223 0.027 0.000 2.083 139 L HA -0.220 4.127 4.340 0.011 0.000 0.209 139 L C 2.608 179.484 176.870 0.009 0.000 1.083 139 L CA 1.453 56.241 54.840 -0.087 0.000 0.752 139 L CB -0.642 41.195 42.059 -0.371 0.000 0.899 139 L HN 0.275 nan 8.230 nan 0.000 0.433 140 T N -1.346 113.346 114.554 0.230 0.000 2.759 140 T HA -0.202 4.155 4.350 0.011 0.000 0.269 140 T C 1.890 176.681 174.700 0.152 0.000 1.042 140 T CA 1.910 64.198 62.100 0.313 0.000 1.140 140 T CB -0.396 68.643 68.868 0.286 0.000 0.864 140 T HN 0.593 nan 8.240 nan 0.000 0.455 141 T N 1.502 116.110 114.554 0.089 0.000 2.867 141 T HA -0.031 4.325 4.350 0.011 0.000 0.268 141 T C 1.953 176.673 174.700 0.033 0.000 1.057 141 T CA 1.149 63.281 62.100 0.053 0.000 1.136 141 T CB -0.732 68.153 68.868 0.028 0.000 0.874 141 T HN 0.685 nan 8.240 nan 0.000 0.466 142 I N -2.489 118.089 120.570 0.013 0.000 3.728 142 I HA 0.598 4.774 4.170 0.011 0.000 0.307 142 I C 1.554 177.677 176.117 0.011 0.000 1.276 142 I CA 0.183 61.479 61.300 -0.008 0.000 1.285 142 I CB -0.227 37.740 38.000 -0.056 0.000 1.038 142 I HN 0.402 nan 8.210 nan 0.000 0.445 143 G N 0.822 109.646 108.800 0.040 0.000 2.154 143 G HA2 0.134 4.100 3.960 0.011 0.000 0.186 143 G HA3 0.134 4.100 3.960 0.011 0.000 0.186 143 G C 0.594 175.527 174.900 0.054 0.000 1.000 143 G CA -0.283 44.855 45.100 0.062 0.000 0.664 143 G HN 1.469 nan 8.290 nan 0.000 0.513 144 G N -1.027 107.756 108.800 -0.028 0.000 2.710 144 G HA2 0.183 4.150 3.960 0.011 0.000 0.668 144 G HA3 0.183 4.150 3.960 0.011 0.000 0.668 144 G C -0.956 173.748 174.900 -0.326 0.000 1.320 144 G CA 0.174 45.130 45.100 -0.241 0.000 0.860 144 G HN 0.518 nan 8.290 nan 0.000 0.538 145 P HA -0.127 nan 4.420 nan 0.000 0.215 145 P C 2.064 179.265 177.300 -0.166 0.000 1.157 145 P CA 1.962 64.840 63.100 -0.370 0.000 0.874 145 P CB 0.058 31.507 31.700 -0.418 0.000 0.790 146 K N -0.273 120.067 120.400 -0.100 0.000 2.074 146 K HA -0.192 4.135 4.320 0.011 0.000 0.209 146 K C 1.855 178.447 176.600 -0.014 0.000 1.048 146 K CA 1.401 57.664 56.287 -0.038 0.000 0.926 146 K CB -0.720 31.776 32.500 -0.006 0.000 0.713 146 K HN 0.254 nan 8.250 nan 0.000 0.444 147 E N 0.543 120.737 120.200 -0.011 0.000 2.158 147 E HA -0.104 4.252 4.350 0.011 0.000 0.191 147 E C 2.009 178.647 176.600 0.064 0.000 0.982 147 E CA 0.291 56.707 56.400 0.027 0.000 0.823 147 E CB -0.180 29.533 29.700 0.021 0.000 0.766 147 E HN 0.110 nan 8.360 nan 0.000 0.468 148 L N 1.148 122.383 121.223 0.020 0.000 2.056 148 L HA -0.104 4.243 4.340 0.011 0.000 0.207 148 L C 2.096 179.061 176.870 0.158 0.000 1.078 148 L CA 1.800 56.688 54.840 0.081 0.000 0.749 148 L CB -0.877 41.191 42.059 0.014 0.000 0.901 148 L HN -0.005 nan 8.230 nan 0.000 0.433 149 T N -0.067 114.531 114.554 0.073 0.000 2.746 149 T HA -0.148 4.208 4.350 0.011 0.000 0.267 149 T C 1.911 176.678 174.700 0.111 0.000 1.039 149 T CA 1.345 63.492 62.100 0.077 0.000 1.142 149 T CB -0.535 68.343 68.868 0.017 0.000 0.866 149 T HN 0.518 nan 8.240 nan 0.000 0.444 150 A N 1.067 123.943 122.820 0.094 0.000 1.933 150 A HA -0.033 4.293 4.320 0.011 0.000 0.218 150 A C 2.005 179.685 177.584 0.160 0.000 1.175 150 A CA 1.364 53.457 52.037 0.093 0.000 0.628 150 A CB -0.952 18.086 19.000 0.062 0.000 0.814 150 A HN 0.506 nan 8.150 nan 0.000 0.444 151 F N 0.660 120.642 119.950 0.053 0.000 2.102 151 F HA -0.150 4.383 4.527 0.011 0.000 0.298 151 F C 1.850 177.698 175.800 0.080 0.000 1.105 151 F CA 1.771 59.807 58.000 0.061 0.000 1.239 151 F CB -0.328 38.702 39.000 0.049 0.000 0.991 151 F HN 0.147 nan 8.300 nan 0.000 0.474 152 L N -0.488 120.777 121.223 0.070 0.000 2.017 152 L HA -0.265 4.082 4.340 0.011 0.000 0.208 152 L C 2.765 179.624 176.870 -0.017 0.000 1.073 152 L CA 1.760 56.584 54.840 -0.027 0.000 0.745 152 L CB -1.215 40.915 42.059 0.118 0.000 0.894 152 L HN 0.287 nan 8.230 nan 0.000 0.432 153 H N 0.394 119.459 119.070 -0.009 0.000 2.387 153 H HA -0.203 4.360 4.556 0.011 0.000 0.299 153 H C 1.964 177.303 175.328 0.018 0.000 1.090 153 H CA 1.683 57.749 56.048 0.031 0.000 1.332 153 H CB -0.001 29.724 29.762 -0.060 0.000 1.386 153 H HN 0.398 nan 8.280 nan 0.000 0.516 154 N N 0.650 119.398 118.700 0.080 0.000 2.381 154 N HA -0.110 4.636 4.740 0.011 0.000 0.182 154 N C 1.578 177.020 175.510 -0.113 0.000 1.025 154 N CA 1.150 54.205 53.050 0.009 0.000 0.888 154 N CB 0.009 38.491 38.487 -0.008 0.000 0.965 154 N HN 0.513 nan 8.380 nan 0.000 0.438 155 M N -3.179 116.285 119.600 -0.228 0.000 2.475 155 M HA 0.400 4.887 4.480 0.011 0.000 0.261 155 M C 0.811 177.012 176.300 -0.165 0.000 1.177 155 M CA 0.215 55.372 55.300 -0.240 0.000 0.979 155 M CB 0.831 33.189 32.600 -0.403 0.000 1.482 155 M HN -0.054 nan 8.290 nan 0.000 0.484 156 G N 0.627 109.342 108.800 -0.141 0.000 2.176 156 G HA2 -0.232 3.735 3.960 0.011 0.000 0.232 156 G HA3 -0.232 3.735 3.960 0.011 0.000 0.232 156 G C -0.492 174.263 174.900 -0.240 0.000 0.986 156 G CA 0.161 45.131 45.100 -0.216 0.000 0.643 156 G HN 0.597 nan 8.290 nan 0.000 0.522 157 D N 0.388 120.729 120.400 -0.097 0.000 2.456 157 D HA 0.376 5.023 4.640 0.011 0.000 0.219 157 D C 0.928 177.284 176.300 0.093 0.000 1.126 157 D CA -0.414 53.565 54.000 -0.035 0.000 0.890 157 D CB -0.267 40.532 40.800 -0.001 0.000 1.025 157 D HN 0.561 nan 8.370 nan 0.000 0.511 158 H N 1.681 120.674 119.070 -0.129 0.000 2.519 158 H HA 0.129 4.692 4.556 0.012 0.000 0.289 158 H C 1.141 176.479 175.328 0.016 0.000 1.040 158 H CA -0.336 55.669 56.048 -0.072 0.000 1.165 158 H CB 1.237 30.929 29.762 -0.116 0.000 1.462 158 H HN 0.198 nan 8.280 nan 0.000 0.555 159 V N -0.420 119.566 119.914 0.119 0.000 2.840 159 V HA -0.039 4.088 4.120 0.011 0.000 0.234 159 V C 1.067 177.196 176.094 0.059 0.000 1.159 159 V CA 0.495 62.840 62.300 0.075 0.000 1.194 159 V CB 0.493 32.344 31.823 0.048 0.000 0.971 159 V HN 0.195 nan 8.190 nan 0.000 0.494 160 T N 4.377 118.968 114.554 0.062 0.000 2.928 160 T HA 0.346 4.703 4.350 0.011 0.000 0.305 160 T C -0.052 174.678 174.700 0.049 0.000 1.035 160 T CA 0.292 62.425 62.100 0.055 0.000 1.145 160 T CB -0.036 68.878 68.868 0.077 0.000 0.963 160 T HN 0.628 nan 8.240 nan 0.000 0.545 161 R N 1.615 122.126 120.500 0.018 0.000 2.584 161 R HA 0.688 5.035 4.340 0.011 0.000 0.276 161 R C -2.010 174.257 176.300 -0.054 0.000 1.046 161 R CA -1.119 54.977 56.100 -0.006 0.000 0.906 161 R CB 0.992 31.284 30.300 -0.013 0.000 1.215 161 R HN 0.426 nan 8.270 nan 0.000 0.449 162 L N 1.962 123.130 121.223 -0.091 0.000 2.322 162 L HA 0.458 4.805 4.340 0.011 0.000 0.281 162 L C -0.794 175.965 176.870 -0.185 0.000 1.014 162 L CA 0.184 54.904 54.840 -0.200 0.000 0.815 162 L CB 1.999 43.873 42.059 -0.308 0.000 1.247 162 L HN 0.855 nan 8.230 nan 0.000 0.421 163 D N 2.063 122.353 120.400 -0.183 0.000 2.469 163 D HA 0.246 4.893 4.640 0.011 0.000 0.240 163 D C 0.048 176.280 176.300 -0.113 0.000 1.087 163 D CA 0.194 54.121 54.000 -0.121 0.000 0.876 163 D CB 0.562 41.320 40.800 -0.069 0.000 1.160 163 D HN 0.398 nan 8.370 nan 0.000 0.497 164 R N -0.797 119.610 120.500 -0.155 0.000 2.950 164 R HA 0.576 4.923 4.340 0.011 0.000 0.253 164 R C -1.155 175.033 176.300 -0.188 0.000 1.168 164 R CA -0.901 55.171 56.100 -0.046 0.000 1.014 164 R CB 1.133 31.453 30.300 0.035 0.000 1.228 164 R HN -0.076 nan 8.270 nan 0.000 0.487 165 W N 0.270 121.519 121.300 -0.086 0.000 2.481 165 W HA 0.350 5.017 4.660 0.012 0.000 0.369 165 W C 0.192 176.693 176.519 -0.031 0.000 1.235 165 W CA -0.536 56.771 57.345 -0.063 0.000 1.344 165 W CB 0.390 29.837 29.460 -0.022 0.000 1.360 165 W HN 0.138 nan 8.180 nan 0.000 0.658 166 E N 2.301 122.662 120.200 0.268 0.000 2.354 166 E HA 0.067 4.424 4.350 0.011 0.000 0.269 166 E C -1.515 175.188 176.600 0.173 0.000 1.036 166 E CA -1.148 55.371 56.400 0.199 0.000 0.876 166 E CB 1.080 30.911 29.700 0.219 0.000 1.009 166 E HN 0.143 nan 8.360 nan 0.000 0.416 167 P HA 0.098 nan 4.420 nan 0.000 0.264 167 P C 0.309 177.659 177.300 0.084 0.000 1.259 167 P CA 0.271 63.436 63.100 0.108 0.000 0.841 167 P CB 0.616 32.370 31.700 0.092 0.000 1.232 168 E N 1.010 121.259 120.200 0.082 0.000 2.267 168 E HA -0.154 4.203 4.350 0.011 0.000 0.197 168 E C 1.775 178.396 176.600 0.036 0.000 0.998 168 E CA 1.044 57.478 56.400 0.058 0.000 0.830 168 E CB -1.074 28.665 29.700 0.064 0.000 0.751 168 E HN 0.326 nan 8.360 nan 0.000 0.491 169 L N -1.025 120.212 121.223 0.023 0.000 2.456 169 L HA 0.036 4.383 4.340 0.011 0.000 0.224 169 L C 1.039 177.910 176.870 0.000 0.000 1.148 169 L CA 1.340 56.161 54.840 -0.031 0.000 0.825 169 L CB -0.242 41.736 42.059 -0.136 0.000 0.937 169 L HN -0.043 nan 8.230 nan 0.000 0.450 170 N N 0.423 119.144 118.700 0.036 0.000 2.336 170 N HA -0.026 4.721 4.740 0.011 0.000 0.189 170 N C 1.212 176.743 175.510 0.036 0.000 1.113 170 N CA 0.317 53.396 53.050 0.048 0.000 0.858 170 N CB 0.144 38.669 38.487 0.063 0.000 0.970 170 N HN 0.611 nan 8.380 nan 0.000 0.471 171 E N 1.351 121.566 120.200 0.025 0.000 2.171 171 E HA -0.116 4.241 4.350 0.011 0.000 0.197 171 E C 0.607 177.218 176.600 0.017 0.000 0.997 171 E CA 0.854 57.267 56.400 0.020 0.000 0.810 171 E CB -0.086 29.622 29.700 0.014 0.000 0.738 171 E HN 0.326 nan 8.360 nan 0.000 0.467 172 A N 0.615 123.444 122.820 0.014 0.000 2.745 172 A HA -0.232 4.094 4.320 0.011 0.000 0.296 172 A C 0.290 177.875 177.584 0.002 0.000 1.500 172 A CA 0.406 52.451 52.037 0.012 0.000 0.766 172 A CB -2.443 16.577 19.000 0.033 0.000 1.030 172 A HN 0.298 nan 8.150 nan 0.000 0.489 173 I N 0.398 120.964 120.570 -0.006 0.000 2.668 173 I HA 0.094 4.271 4.170 0.011 0.000 0.285 173 I C -1.633 174.471 176.117 -0.022 0.000 1.168 173 I CA -1.459 59.835 61.300 -0.010 0.000 1.424 173 I CB 0.487 38.480 38.000 -0.011 0.000 1.377 173 I HN 0.157 nan 8.210 nan 0.000 0.560 174 P HA -0.014 nan 4.420 nan 0.000 0.262 174 P C -0.114 177.159 177.300 -0.045 0.000 1.182 174 P CA 0.462 63.541 63.100 -0.036 0.000 0.761 174 P CB 0.243 31.927 31.700 -0.026 0.000 0.795 175 N N -0.637 118.023 118.700 -0.067 0.000 2.936 175 N HA -0.189 4.558 4.740 0.011 0.000 0.236 175 N C -0.074 175.401 175.510 -0.059 0.000 0.930 175 N CA 1.098 54.107 53.050 -0.068 0.000 0.966 175 N CB -1.526 36.930 38.487 -0.052 0.000 1.090 175 N HN 0.507 nan 8.380 nan 0.000 0.592 176 D N 1.359 121.727 120.400 -0.053 0.000 2.277 176 D HA 0.176 4.823 4.640 0.011 0.000 0.249 176 D C 0.990 177.258 176.300 -0.053 0.000 1.134 176 D CA 0.094 54.068 54.000 -0.044 0.000 0.863 176 D CB 0.709 41.489 40.800 -0.033 0.000 1.143 176 D HN 0.129 nan 8.370 nan 0.000 0.458 177 E N 2.360 122.531 120.200 -0.048 0.000 2.442 177 E HA 0.027 4.384 4.350 0.011 0.000 0.195 177 E C 0.291 176.863 176.600 -0.046 0.000 1.030 177 E CA -0.012 56.358 56.400 -0.050 0.000 0.869 177 E CB 0.410 30.085 29.700 -0.041 0.000 0.857 177 E HN 0.305 nan 8.360 nan 0.000 0.505 178 R N 2.068 122.542 120.500 -0.043 0.000 2.640 178 R HA -0.048 4.299 4.340 0.011 0.000 0.270 178 R C -0.079 176.185 176.300 -0.060 0.000 1.024 178 R CA 0.398 56.470 56.100 -0.048 0.000 1.085 178 R CB 0.125 30.401 30.300 -0.040 0.000 0.963 178 R HN 0.098 nan 8.270 nan 0.000 0.426 179 D N 0.364 120.716 120.400 -0.079 0.000 2.751 179 D HA -0.170 4.476 4.640 0.011 0.000 0.233 179 D C -0.076 176.181 176.300 -0.071 0.000 1.149 179 D CA 1.728 55.668 54.000 -0.100 0.000 0.682 179 D CB -1.040 39.689 40.800 -0.118 0.000 1.068 179 D HN 0.733 nan 8.370 nan 0.000 0.429 180 T N -4.006 110.512 114.554 -0.061 0.000 2.926 180 T HA 0.736 5.093 4.350 0.011 0.000 0.289 180 T C 0.084 174.754 174.700 -0.050 0.000 1.054 180 T CA -0.460 61.598 62.100 -0.070 0.000 1.015 180 T CB 3.459 72.284 68.868 -0.071 0.000 1.167 180 T HN 0.048 nan 8.240 nan 0.000 0.526 181 T N -0.222 114.289 114.554 -0.072 0.000 2.681 181 T HA 0.748 5.105 4.350 0.011 0.000 0.296 181 T C -1.120 173.586 174.700 0.011 0.000 1.157 181 T CA -0.227 61.864 62.100 -0.015 0.000 1.025 181 T CB 1.392 70.273 68.868 0.021 0.000 1.441 181 T HN 1.246 nan 8.240 nan 0.000 0.504 182 T N -0.131 114.471 114.554 0.079 0.000 2.924 182 T HA 0.605 4.962 4.350 0.011 0.000 0.291 182 T C -2.287 172.530 174.700 0.195 0.000 1.045 182 T CA -1.768 60.425 62.100 0.154 0.000 1.015 182 T CB 1.454 70.385 68.868 0.105 0.000 1.103 182 T HN 0.269 nan 8.240 nan 0.000 0.496 183 P HA -0.034 nan 4.420 nan 0.000 0.215 183 P C 1.673 179.029 177.300 0.094 0.000 1.153 183 P CA 1.584 64.794 63.100 0.183 0.000 0.853 183 P CB -0.223 31.543 31.700 0.110 0.000 0.788 184 A N -0.126 122.734 122.820 0.067 0.000 1.902 184 A HA -0.117 4.210 4.320 0.011 0.000 0.217 184 A C 2.310 179.912 177.584 0.031 0.000 1.181 184 A CA 2.118 54.172 52.037 0.028 0.000 0.623 184 A CB -1.609 17.400 19.000 0.015 0.000 0.818 184 A HN 0.188 nan 8.150 nan 0.000 0.443 185 A N -0.975 121.875 122.820 0.050 0.000 1.877 185 A HA -0.101 4.226 4.320 0.011 0.000 0.216 185 A C 2.195 179.816 177.584 0.062 0.000 1.186 185 A CA 2.289 54.351 52.037 0.042 0.000 0.620 185 A CB -0.503 18.526 19.000 0.048 0.000 0.822 185 A HN 0.568 nan 8.150 nan 0.000 0.443 186 M N 0.337 120.001 119.600 0.106 0.000 2.117 186 M HA 0.011 4.497 4.480 0.011 0.000 0.262 186 M C 2.123 178.476 176.300 0.088 0.000 1.065 186 M CA 1.737 57.116 55.300 0.132 0.000 1.114 186 M CB -0.721 32.023 32.600 0.241 0.000 1.361 186 M HN 0.358 nan 8.290 nan 0.000 0.408 187 A N -1.199 121.656 122.820 0.059 0.000 1.902 187 A HA -0.150 4.177 4.320 0.011 0.000 0.217 187 A C 2.230 179.824 177.584 0.017 0.000 1.181 187 A CA 2.331 54.381 52.037 0.022 0.000 0.623 187 A CB -1.426 17.565 19.000 -0.015 0.000 0.818 187 A HN 0.564 nan 8.150 nan 0.000 0.443 188 T N -0.402 114.157 114.554 0.009 0.000 2.746 188 T HA -0.106 4.250 4.350 0.011 0.000 0.267 188 T C 2.018 176.721 174.700 0.004 0.000 1.039 188 T CA 1.917 64.014 62.100 -0.005 0.000 1.142 188 T CB -0.466 68.389 68.868 -0.021 0.000 0.866 188 T HN 0.551 nan 8.240 nan 0.000 0.444 189 T N 2.198 116.765 114.554 0.022 0.000 2.746 189 T HA -0.017 4.340 4.350 0.011 0.000 0.267 189 T C 1.868 176.602 174.700 0.056 0.000 1.039 189 T CA 0.791 62.912 62.100 0.035 0.000 1.142 189 T CB -0.412 68.492 68.868 0.061 0.000 0.866 189 T HN 0.119 nan 8.240 nan 0.000 0.444 190 L N 1.350 122.612 121.223 0.065 0.000 2.083 190 L HA 0.058 4.405 4.340 0.011 0.000 0.209 190 L C 2.474 179.378 176.870 0.056 0.000 1.083 190 L CA 1.664 56.548 54.840 0.073 0.000 0.752 190 L CB -0.498 41.606 42.059 0.074 0.000 0.899 190 L HN 0.083 nan 8.230 nan 0.000 0.433 191 R N -0.350 120.171 120.500 0.035 0.000 2.073 191 R HA -0.189 4.158 4.340 0.011 0.000 0.234 191 R C 2.257 178.568 176.300 0.018 0.000 1.134 191 R CA 1.814 57.926 56.100 0.021 0.000 0.952 191 R CB -0.156 30.146 30.300 0.003 0.000 0.850 191 R HN 0.342 nan 8.270 nan 0.000 0.433 192 K N 0.305 120.714 120.400 0.015 0.000 2.057 192 K HA -0.121 4.205 4.320 0.011 0.000 0.207 192 K C 2.166 178.786 176.600 0.033 0.000 1.049 192 K CA 1.491 57.784 56.287 0.010 0.000 0.931 192 K CB -0.159 32.336 32.500 -0.009 0.000 0.714 192 K HN 0.213 nan 8.250 nan 0.000 0.440 193 L N 0.754 122.013 121.223 0.060 0.000 2.046 193 L HA -0.162 4.184 4.340 0.011 0.000 0.208 193 L C 2.073 178.985 176.870 0.070 0.000 1.077 193 L CA 1.096 55.990 54.840 0.091 0.000 0.747 193 L CB -0.232 41.904 42.059 0.127 0.000 0.896 193 L HN 0.180 nan 8.230 nan 0.000 0.432 194 L N -1.236 120.021 121.223 0.057 0.000 2.558 194 L HA 0.017 4.364 4.340 0.011 0.000 0.225 194 L C 1.734 178.614 176.870 0.015 0.000 1.128 194 L CA 1.029 55.894 54.840 0.042 0.000 0.868 194 L CB -0.333 41.758 42.059 0.053 0.000 1.006 194 L HN 0.428 nan 8.230 nan 0.000 0.454 195 T N -5.381 109.179 114.554 0.011 0.000 3.131 195 T HA 0.189 4.545 4.350 0.011 0.000 0.283 195 T C 0.834 175.532 174.700 -0.003 0.000 0.906 195 T CA 0.265 62.362 62.100 -0.005 0.000 0.882 195 T CB 0.203 69.063 68.868 -0.013 0.000 1.208 195 T HN 0.092 nan 8.240 nan 0.000 0.561 196 G N 0.826 109.629 108.800 0.005 0.000 2.588 196 G HA2 0.458 4.425 3.960 0.011 0.000 0.281 196 G HA3 0.458 4.425 3.960 0.011 0.000 0.281 196 G C 0.206 175.110 174.900 0.007 0.000 1.236 196 G CA -0.593 44.508 45.100 0.002 0.000 0.969 196 G HN 0.404 nan 8.290 nan 0.000 0.504 197 E N -0.369 119.834 120.200 0.004 0.000 2.476 197 E HA 0.007 4.363 4.350 0.011 0.000 0.191 197 E C 2.025 178.638 176.600 0.021 0.000 1.064 197 E CA -0.438 55.967 56.400 0.009 0.000 0.866 197 E CB 0.142 29.844 29.700 0.003 0.000 0.952 197 E HN 0.278 nan 8.360 nan 0.000 0.492 198 L N 0.551 121.791 121.223 0.027 0.000 2.043 198 L HA -0.110 4.236 4.340 0.011 0.000 0.212 198 L C 0.574 177.493 176.870 0.082 0.000 1.075 198 L CA 1.735 56.605 54.840 0.050 0.000 0.752 198 L CB 0.056 42.148 42.059 0.054 0.000 0.891 198 L HN 0.056 nan 8.230 nan 0.000 0.432 199 L N -1.390 119.875 121.223 0.070 0.000 2.342 199 L HA 0.355 4.702 4.340 0.011 0.000 0.271 199 L C 0.429 177.319 176.870 0.034 0.000 1.008 199 L CA -0.784 54.095 54.840 0.065 0.000 0.818 199 L CB 1.648 43.748 42.059 0.069 0.000 1.296 199 L HN 0.054 nan 8.230 nan 0.000 0.427 200 T N -1.370 113.199 114.554 0.025 0.000 2.734 200 T HA -0.001 4.356 4.350 0.011 0.000 0.314 200 T C 1.203 175.901 174.700 -0.004 0.000 1.057 200 T CA -0.525 61.580 62.100 0.009 0.000 1.047 200 T CB 0.747 69.617 68.868 0.003 0.000 0.991 200 T HN 0.501 nan 8.240 nan 0.000 0.540 201 L N 1.085 122.301 121.223 -0.011 0.000 2.042 201 L HA -0.049 4.297 4.340 0.011 0.000 0.210 201 L C 2.742 179.590 176.870 -0.036 0.000 1.076 201 L CA 2.657 57.484 54.840 -0.022 0.000 0.749 201 L CB -1.989 40.056 42.059 -0.022 0.000 0.893 201 L HN 0.989 nan 8.230 nan 0.000 0.432 202 A N -1.165 121.632 122.820 -0.038 0.000 1.933 202 A HA -0.159 4.168 4.320 0.011 0.000 0.218 202 A C 2.414 179.946 177.584 -0.087 0.000 1.175 202 A CA 1.843 53.845 52.037 -0.059 0.000 0.628 202 A CB -0.583 18.388 19.000 -0.049 0.000 0.814 202 A HN 0.548 nan 8.150 nan 0.000 0.444 203 S N -1.031 114.631 115.700 -0.063 0.000 2.371 203 S HA -0.083 4.394 4.470 0.011 0.000 0.224 203 S C 2.059 176.612 174.600 -0.079 0.000 1.029 203 S CA 1.026 59.181 58.200 -0.075 0.000 0.978 203 S CB -0.276 62.913 63.200 -0.018 0.000 0.833 203 S HN 0.601 nan 8.310 nan 0.000 0.466 204 R N 0.943 121.419 120.500 -0.039 0.000 2.094 204 R HA -0.189 4.158 4.340 0.011 0.000 0.239 204 R C 2.528 178.797 176.300 -0.051 0.000 1.137 204 R CA 1.814 57.901 56.100 -0.021 0.000 0.943 204 R CB -0.298 29.995 30.300 -0.012 0.000 0.850 204 R HN 0.228 nan 8.270 nan 0.000 0.433 205 Q N 0.085 119.839 119.800 -0.076 0.000 2.224 205 Q HA -0.197 4.149 4.340 0.011 0.000 0.203 205 Q C 1.830 177.721 176.000 -0.182 0.000 0.970 205 Q CA 1.678 57.426 55.803 -0.091 0.000 0.865 205 Q CB -0.033 28.657 28.738 -0.080 0.000 0.922 205 Q HN 0.211 nan 8.270 nan 0.000 0.445 206 Q N -0.432 119.192 119.800 -0.293 0.000 2.046 206 Q HA -0.104 4.243 4.340 0.011 0.000 0.200 206 Q C 1.776 177.338 176.000 -0.729 0.000 0.975 206 Q CA 1.388 56.823 55.803 -0.615 0.000 0.836 206 Q CB -0.581 27.718 28.738 -0.732 0.000 0.896 206 Q HN 0.458 nan 8.270 nan 0.000 0.428 207 L N -0.015 120.999 121.223 -0.349 0.000 2.042 207 L HA -0.089 4.257 4.340 0.011 0.000 0.210 207 L C 2.095 179.007 176.870 0.070 0.000 1.076 207 L CA 1.709 56.552 54.840 0.005 0.000 0.749 207 L CB -0.554 41.566 42.059 0.100 0.000 0.893 207 L HN 0.394 nan 8.230 nan 0.000 0.432 208 I N -0.564 120.018 120.570 0.019 0.000 2.226 208 I HA -0.274 3.903 4.170 0.011 0.000 0.245 208 I C 1.975 178.138 176.117 0.078 0.000 1.100 208 I CA 1.285 62.644 61.300 0.098 0.000 1.374 208 I CB -0.542 37.533 38.000 0.125 0.000 1.057 208 I HN 0.278 nan 8.210 nan 0.000 0.413 209 D N 0.088 120.467 120.400 -0.035 0.000 2.144 209 D HA -0.192 4.455 4.640 0.011 0.000 0.199 209 D C 1.984 178.313 176.300 0.049 0.000 0.984 209 D CA 1.089 55.061 54.000 -0.046 0.000 0.834 209 D CB -0.210 40.490 40.800 -0.166 0.000 0.955 209 D HN 0.389 nan 8.370 nan 0.000 0.465 210 W N 0.775 122.081 121.300 0.009 0.000 2.381 210 W HA 0.042 4.708 4.660 0.010 0.000 0.301 210 W C 2.318 178.829 176.519 -0.014 0.000 1.205 210 W CA 0.403 57.744 57.345 -0.007 0.000 1.285 210 W CB -0.827 28.625 29.460 -0.012 0.000 1.133 210 W HN 0.071 nan 8.180 nan 0.000 0.521 211 M N -0.429 119.306 119.600 0.224 0.000 2.254 211 M HA -0.134 4.353 4.480 0.011 0.000 0.265 211 M C 1.882 178.201 176.300 0.033 0.000 1.066 211 M CA 1.425 56.794 55.300 0.115 0.000 1.123 211 M CB -0.670 31.998 32.600 0.114 0.000 1.388 211 M HN -0.047 nan 8.290 nan 0.000 0.425 212 E N 0.599 120.799 120.200 0.001 0.000 2.150 212 E HA -0.118 4.239 4.350 0.011 0.000 0.193 212 E C 1.522 178.083 176.600 -0.065 0.000 0.985 212 E CA 1.037 57.364 56.400 -0.122 0.000 0.814 212 E CB 0.100 29.709 29.700 -0.152 0.000 0.752 212 E HN 0.467 nan 8.360 nan 0.000 0.466 213 A N 1.126 123.954 122.820 0.014 0.000 2.302 213 A HA -0.020 4.306 4.320 0.011 0.000 0.219 213 A C 0.264 177.864 177.584 0.027 0.000 1.243 213 A CA -0.184 51.869 52.037 0.027 0.000 0.856 213 A CB -0.045 18.998 19.000 0.072 0.000 0.893 213 A HN 0.097 nan 8.150 nan 0.000 0.491 214 D N 0.710 121.120 120.400 0.017 0.000 2.520 214 D HA -0.008 4.638 4.640 0.011 0.000 0.243 214 D C 0.841 177.145 176.300 0.007 0.000 1.160 214 D CA 0.544 54.552 54.000 0.013 0.000 0.877 214 D CB 0.687 41.489 40.800 0.005 0.000 1.150 214 D HN 0.086 nan 8.370 nan 0.000 0.494 215 K N 2.817 123.227 120.400 0.016 0.000 2.353 215 K HA 0.070 4.397 4.320 0.011 0.000 0.195 215 K C 0.855 177.468 176.600 0.023 0.000 1.031 215 K CA 0.217 56.515 56.287 0.018 0.000 1.079 215 K CB 0.561 33.075 32.500 0.024 0.000 0.857 215 K HN 0.428 nan 8.250 nan 0.000 0.535 216 V N -2.633 117.296 119.914 0.025 0.000 3.006 216 V HA 0.522 4.649 4.120 0.011 0.000 0.357 216 V C 0.749 176.846 176.094 0.004 0.000 1.377 216 V CA -0.097 62.217 62.300 0.025 0.000 1.198 216 V CB 0.356 32.207 31.823 0.046 0.000 1.216 216 V HN 0.004 nan 8.190 nan 0.000 0.520 217 A N 0.027 122.846 122.820 -0.001 0.000 2.589 217 A HA 0.656 4.983 4.320 0.011 0.000 0.283 217 A C 1.835 179.411 177.584 -0.013 0.000 1.187 217 A CA 0.542 52.574 52.037 -0.009 0.000 0.957 217 A CB -0.016 18.979 19.000 -0.010 0.000 1.175 217 A HN 0.675 nan 8.150 nan 0.000 0.532 218 G N 2.168 110.961 108.800 -0.011 0.000 2.513 218 G HA2 -0.201 3.766 3.960 0.011 0.000 0.219 218 G HA3 -0.201 3.766 3.960 0.011 0.000 0.219 218 G C -0.006 174.883 174.900 -0.019 0.000 1.160 218 G CA 1.603 46.694 45.100 -0.015 0.000 0.767 218 G HN 0.524 nan 8.290 nan 0.000 0.571 219 P HA 0.197 nan 4.420 nan 0.000 0.253 219 P C 0.899 178.186 177.300 -0.021 0.000 1.260 219 P CA 0.174 63.262 63.100 -0.020 0.000 0.800 219 P CB 0.168 31.858 31.700 -0.017 0.000 1.162 220 L N -1.043 120.167 121.223 -0.020 0.000 2.600 220 L HA 0.238 4.584 4.340 0.011 0.000 0.179 220 L C 2.469 179.327 176.870 -0.020 0.000 1.609 220 L CA -0.596 54.233 54.840 -0.019 0.000 3.107 220 L CB -1.035 41.013 42.059 -0.017 0.000 2.940 220 L HN -0.261 nan 8.230 nan 0.000 0.916 221 L N -0.169 121.048 121.223 -0.011 0.000 2.127 221 L HA -0.151 4.196 4.340 0.011 0.000 0.211 221 L C 2.719 179.575 176.870 -0.023 0.000 1.089 221 L CA 1.238 56.075 54.840 -0.004 0.000 0.757 221 L CB -0.522 41.553 42.059 0.027 0.000 0.899 221 L HN 0.394 nan 8.230 nan 0.000 0.434 222 R N -0.027 120.458 120.500 -0.025 0.000 2.152 222 R HA -0.123 4.224 4.340 0.011 0.000 0.232 222 R C 2.418 178.687 176.300 -0.052 0.000 1.117 222 R CA 1.462 57.540 56.100 -0.037 0.000 0.981 222 R CB -0.286 29.994 30.300 -0.034 0.000 0.870 222 R HN 0.449 nan 8.270 nan 0.000 0.451 223 S N -0.768 114.903 115.700 -0.049 0.000 2.607 223 S HA 0.095 4.571 4.470 0.011 0.000 0.224 223 S C 1.529 176.083 174.600 -0.078 0.000 0.969 223 S CA 0.555 58.721 58.200 -0.056 0.000 0.927 223 S CB 0.644 63.818 63.200 -0.044 0.000 0.772 223 S HN 0.301 nan 8.310 nan 0.000 0.533 224 A N 0.144 122.908 122.820 -0.093 0.000 2.382 224 A HA 0.555 4.882 4.320 0.011 0.000 0.228 224 A C 0.364 177.821 177.584 -0.212 0.000 1.217 224 A CA -0.424 51.534 52.037 -0.132 0.000 0.923 224 A CB -0.038 18.899 19.000 -0.104 0.000 0.979 224 A HN 0.458 nan 8.150 nan 0.000 0.515 225 L N 2.058 123.167 121.223 -0.191 0.000 2.360 225 L HA 0.394 4.741 4.340 0.011 0.000 0.276 225 L C -2.403 174.271 176.870 -0.327 0.000 1.121 225 L CA -1.502 53.176 54.840 -0.270 0.000 0.845 225 L CB 0.430 42.424 42.059 -0.108 0.000 1.143 225 L HN 0.032 nan 8.230 nan 0.000 0.452 226 P HA 0.256 nan 4.420 nan 0.000 0.274 226 P C -1.123 176.070 177.300 -0.179 0.000 1.237 226 P CA -0.487 62.330 63.100 -0.472 0.000 0.793 226 P CB 0.604 31.810 31.700 -0.824 0.000 0.977 227 A N 1.412 124.192 122.820 -0.067 0.000 2.511 227 A HA 0.429 4.755 4.320 0.011 0.000 0.242 227 A C 1.477 179.147 177.584 0.144 0.000 1.069 227 A CA 0.788 52.842 52.037 0.027 0.000 0.763 227 A CB -1.322 17.683 19.000 0.009 0.000 1.001 227 A HN 0.874 nan 8.150 nan 0.000 0.498 228 G N 0.477 109.364 108.800 0.145 0.000 2.241 228 G HA2 -0.237 3.730 3.960 0.011 0.000 0.244 228 G HA3 -0.237 3.730 3.960 0.011 0.000 0.244 228 G C 0.009 175.037 174.900 0.213 0.000 0.998 228 G CA 0.296 45.493 45.100 0.161 0.000 0.621 228 G HN 0.756 nan 8.290 nan 0.000 0.519 229 W N 0.438 121.711 121.300 -0.045 0.000 2.237 229 W HA 0.709 5.371 4.660 0.004 0.000 0.335 229 W C 0.428 176.968 176.519 0.035 0.000 1.230 229 W CA -0.977 56.345 57.345 -0.038 0.000 1.253 229 W CB 0.251 29.640 29.460 -0.118 0.000 1.129 229 W HN 0.121 nan 8.180 nan 0.000 0.590 230 F N 4.228 124.220 119.950 0.071 0.000 2.422 230 F HA 0.686 5.219 4.527 0.010 0.000 0.333 230 F C -0.816 175.037 175.800 0.088 0.000 1.095 230 F CA -1.508 56.519 58.000 0.045 0.000 1.038 230 F CB 0.572 39.560 39.000 -0.019 0.000 1.156 230 F HN 0.171 nan 8.300 nan 0.000 0.483 231 I N 4.567 124.807 120.570 -0.549 0.000 2.680 231 I HA 0.666 4.843 4.170 0.011 0.000 0.291 231 I C -1.870 173.915 176.117 -0.555 0.000 1.244 231 I CA -0.550 60.578 61.300 -0.286 0.000 1.042 231 I CB 1.727 39.693 38.000 -0.055 0.000 1.277 231 I HN 0.827 nan 8.210 nan 0.000 0.423 232 A N 5.623 128.325 122.820 -0.196 0.000 2.335 232 A HA 0.802 5.128 4.320 0.011 0.000 0.304 232 A C -1.550 176.053 177.584 0.032 0.000 1.118 232 A CA -0.392 51.593 52.037 -0.087 0.000 0.757 232 A CB 0.963 20.030 19.000 0.112 0.000 1.188 232 A HN 0.719 nan 8.150 nan 0.000 0.460 233 D N 0.889 121.296 120.400 0.012 0.000 2.664 233 D HA 0.752 5.399 4.640 0.011 0.000 0.292 233 D C -0.950 175.363 176.300 0.022 0.000 1.214 233 D CA -0.677 53.339 54.000 0.027 0.000 0.932 233 D CB 1.196 42.004 40.800 0.013 0.000 1.420 233 D HN 0.313 nan 8.370 nan 0.000 0.471 234 K N -0.175 120.233 120.400 0.014 0.000 2.589 234 K HA 0.512 4.838 4.320 0.011 0.000 0.253 234 K C -1.258 175.341 176.600 -0.003 0.000 0.974 234 K CA -0.300 55.991 56.287 0.006 0.000 0.835 234 K CB 1.452 33.958 32.500 0.010 0.000 1.272 234 K HN 0.633 nan 8.250 nan 0.000 0.444 235 S N 1.440 117.137 115.700 -0.004 0.000 2.758 235 S HA 0.955 5.432 4.470 0.011 0.000 0.292 235 S C 0.097 174.708 174.600 0.018 0.000 1.131 235 S CA -0.379 57.818 58.200 -0.005 0.000 0.997 235 S CB 1.672 64.865 63.200 -0.011 0.000 1.111 235 S HN 0.827 nan 8.310 nan 0.000 0.552 236 G N -1.130 107.690 108.800 0.033 0.000 2.703 236 G HA2 0.725 4.691 3.960 0.011 0.000 0.294 236 G HA3 0.725 4.691 3.960 0.011 0.000 0.294 236 G C -1.521 173.413 174.900 0.057 0.000 1.451 236 G CA -0.376 44.761 45.100 0.062 0.000 0.869 236 G HN 1.270 nan 8.290 nan 0.000 0.516 237 A N -0.445 122.399 122.820 0.041 0.000 2.486 237 A HA 1.009 5.336 4.320 0.011 0.000 0.300 237 A C 0.053 177.661 177.584 0.040 0.000 1.048 237 A CA 0.053 52.109 52.037 0.031 0.000 0.696 237 A CB 1.918 20.909 19.000 -0.016 0.000 1.278 237 A HN 2.083 nan 8.150 nan 0.000 0.405 241 R N -0.002 120.517 120.500 0.032 0.000 3.516 241 R HA -0.257 4.090 4.340 0.011 0.000 0.271 241 R C 0.711 177.039 176.300 0.047 0.000 1.098 241 R CA 0.885 57.005 56.100 0.034 0.000 0.732 241 R CB -2.031 28.287 30.300 0.030 0.000 1.152 241 R HN 1.019 nan 8.270 nan 0.000 0.455 242 G N -1.139 107.689 108.800 0.046 0.000 2.168 242 G HA2 -0.383 3.584 3.960 0.011 0.000 0.263 242 G HA3 -0.383 3.584 3.960 0.011 0.000 0.263 242 G C 0.185 175.131 174.900 0.077 0.000 0.977 242 G CA 0.347 45.480 45.100 0.055 0.000 0.659 242 G HN 0.448 nan 8.290 nan 0.000 0.533 243 S N -0.256 115.495 115.700 0.086 0.000 2.549 243 S HA 0.565 5.041 4.470 0.011 0.000 0.286 243 S C 0.427 175.093 174.600 0.110 0.000 1.314 243 S CA 0.556 58.828 58.200 0.119 0.000 1.062 243 S CB 1.579 64.848 63.200 0.115 0.000 0.865 243 S HN 0.837 nan 8.310 nan 0.000 0.498 244 R N 0.480 121.063 120.500 0.138 0.000 2.634 244 R HA 0.649 4.995 4.340 0.011 0.000 0.263 244 R C -0.615 175.761 176.300 0.126 0.000 1.060 244 R CA 0.073 56.235 56.100 0.104 0.000 0.898 244 R CB 1.342 31.679 30.300 0.062 0.000 1.253 244 R HN 0.875 nan 8.270 nan 0.000 0.461 245 G N 1.914 110.756 108.800 0.070 0.000 2.506 245 G HA2 0.578 4.544 3.960 0.011 0.000 0.292 245 G HA3 0.578 4.544 3.960 0.011 0.000 0.292 245 G C -1.885 172.935 174.900 -0.133 0.000 1.425 245 G CA -0.330 44.730 45.100 -0.067 0.000 0.788 245 G HN 0.681 nan 8.290 nan 0.000 0.490 246 I N -0.066 120.331 120.570 -0.287 0.000 2.787 246 I HA 0.651 4.827 4.170 0.011 0.000 0.294 246 I C -1.337 174.642 176.117 -0.230 0.000 1.365 246 I CA -1.356 59.837 61.300 -0.178 0.000 1.029 246 I CB 2.178 40.126 38.000 -0.087 0.000 1.313 246 I HN 0.771 nan 8.210 nan 0.000 0.431 247 I N 4.309 124.808 120.570 -0.119 0.000 2.569 247 I HA 1.004 5.181 4.170 0.011 0.000 0.296 247 I C -0.961 175.157 176.117 0.002 0.000 1.028 247 I CA -0.412 60.846 61.300 -0.070 0.000 1.082 247 I CB 1.926 39.914 38.000 -0.019 0.000 1.264 247 I HN 0.672 nan 8.210 nan 0.000 0.429 248 A N 3.936 126.778 122.820 0.036 0.000 2.605 248 A HA 0.882 5.208 4.320 0.011 0.000 0.294 248 A C -1.403 176.261 177.584 0.132 0.000 1.062 248 A CA -0.435 51.653 52.037 0.085 0.000 0.682 248 A CB 1.574 20.627 19.000 0.088 0.000 1.278 248 A HN 1.348 nan 8.150 nan 0.000 0.410 249 A N 1.395 124.328 122.820 0.188 0.000 2.304 249 A HA 0.790 5.116 4.320 0.011 0.000 0.314 249 A C -0.487 177.315 177.584 0.364 0.000 1.187 249 A CA -0.278 51.904 52.037 0.242 0.000 0.810 249 A CB 0.224 19.368 19.000 0.239 0.000 1.183 249 A HN 2.155 nan 8.150 nan 0.000 0.487 250 L N 0.455 121.903 121.223 0.375 0.000 2.479 250 L HA 1.085 5.431 4.340 0.011 0.000 0.255 250 L C -0.270 176.826 176.870 0.378 0.000 1.026 250 L CA -0.613 54.491 54.840 0.441 0.000 0.842 250 L CB 2.128 44.422 42.059 0.391 0.000 1.444 250 L HN 1.180 nan 8.230 nan 0.000 0.409 251 G N 0.245 109.142 108.800 0.162 0.000 2.368 251 G HA2 0.528 4.495 3.960 0.011 0.000 0.293 251 G HA3 0.528 4.495 3.960 0.011 0.000 0.293 251 G C -3.428 170.871 174.900 -1.001 0.000 1.467 251 G CA -0.670 44.228 45.100 -0.336 0.000 0.804 251 G HN 0.541 nan 8.290 nan 0.000 0.535 255 G N 1.397 110.158 108.800 -0.066 0.000 2.166 255 G HA2 -0.340 3.627 3.960 0.011 0.000 0.260 255 G HA3 -0.340 3.627 3.960 0.011 0.000 0.260 255 G C 0.212 175.099 174.900 -0.022 0.000 0.986 255 G CA 0.719 45.854 45.100 0.059 0.000 0.683 255 G HN 0.350 nan 8.290 nan 0.000 0.527 256 K N 0.614 120.903 120.400 -0.185 0.000 2.422 256 K HA 0.525 4.852 4.320 0.011 0.000 0.251 256 K C -2.815 173.536 176.600 -0.416 0.000 0.933 256 K CA -2.157 53.883 56.287 -0.413 0.000 0.798 256 K CB 3.251 35.585 32.500 -0.276 0.000 1.238 256 K HN 0.002 nan 8.250 nan 0.000 0.428 257 P HA 0.040 nan 4.420 nan 0.000 0.279 257 P C -0.226 177.022 177.300 -0.087 0.000 1.239 257 P CA -0.249 62.715 63.100 -0.226 0.000 0.789 257 P CB 1.287 32.833 31.700 -0.257 0.000 0.933 258 S N 1.602 117.352 115.700 0.083 0.000 2.733 258 S HA 0.272 4.748 4.470 0.011 0.000 0.270 258 S C 0.475 175.138 174.600 0.104 0.000 1.062 258 S CA -0.484 57.771 58.200 0.090 0.000 1.256 258 S CB 0.363 63.638 63.200 0.124 0.000 1.187 258 S HN 0.428 nan 8.310 nan 0.000 0.666 259 R N -0.049 120.560 120.500 0.183 0.000 2.739 259 R HA 0.648 4.995 4.340 0.011 0.000 0.271 259 R C -1.738 174.644 176.300 0.136 0.000 1.010 259 R CA -0.649 55.505 56.100 0.090 0.000 0.897 259 R CB 1.659 31.931 30.300 -0.046 0.000 1.236 259 R HN 0.166 nan 8.270 nan 0.000 0.466 260 I N 1.480 122.086 120.570 0.061 0.000 2.474 260 I HA 0.449 4.626 4.170 0.011 0.000 0.294 260 I C -0.743 175.390 176.117 0.027 0.000 1.005 260 I CA -1.036 60.302 61.300 0.064 0.000 1.113 260 I CB 2.235 40.254 38.000 0.031 0.000 1.289 260 I HN 0.167 nan 8.210 nan 0.000 0.436 261 V N 6.735 126.677 119.914 0.047 0.000 2.588 261 V HA 0.497 4.624 4.120 0.011 0.000 0.304 261 V C -0.546 175.527 176.094 -0.035 0.000 1.042 261 V CA -0.629 61.675 62.300 0.006 0.000 0.877 261 V CB 2.352 34.252 31.823 0.130 0.000 0.996 261 V HN 0.370 nan 8.190 nan 0.000 0.425 262 V N 6.131 125.977 119.914 -0.113 0.000 2.588 262 V HA 0.601 4.728 4.120 0.011 0.000 0.304 262 V C -0.631 175.367 176.094 -0.159 0.000 1.042 262 V CA -0.398 61.801 62.300 -0.168 0.000 0.877 262 V CB 2.007 33.751 31.823 -0.131 0.000 0.996 262 V HN 0.713 nan 8.190 nan 0.000 0.425 263 I N 5.023 125.428 120.570 -0.274 0.000 2.478 263 I HA 0.561 4.738 4.170 0.011 0.000 0.287 263 I C -1.500 174.347 176.117 -0.450 0.000 1.042 263 I CA -0.502 60.688 61.300 -0.185 0.000 1.067 263 I CB 2.028 40.011 38.000 -0.028 0.000 1.233 263 I HN 0.475 nan 8.210 nan 0.000 0.431 264 Y N 3.090 123.223 120.300 -0.278 0.000 2.512 264 Y HA 0.694 5.251 4.550 0.011 0.000 0.348 264 Y C 0.153 175.785 175.900 -0.447 0.000 0.990 264 Y CA -0.785 57.075 58.100 -0.401 0.000 1.033 264 Y CB 2.548 40.599 38.460 -0.680 0.000 1.259 264 Y HN 0.423 nan 8.280 nan 0.000 0.461 265 T N 0.597 115.202 114.554 0.086 0.000 2.894 265 T HA 0.690 5.046 4.350 0.011 0.000 0.309 265 T C -1.506 173.387 174.700 0.322 0.000 1.208 265 T CA -0.363 61.875 62.100 0.230 0.000 1.016 265 T CB 1.736 70.694 68.868 0.150 0.000 1.192 265 T HN 0.733 nan 8.240 nan 0.000 0.491 266 T N 0.555 115.307 114.554 0.329 0.000 2.942 266 T HA 0.580 4.937 4.350 0.011 0.000 0.327 266 T C 0.646 175.430 174.700 0.140 0.000 1.360 266 T CA 0.964 63.192 62.100 0.213 0.000 1.055 266 T CB 0.744 69.736 68.868 0.206 0.000 1.261 266 T HN 1.856 nan 8.240 nan 0.000 0.485 267 G N 1.890 110.744 108.800 0.091 0.000 2.213 267 G HA2 -0.183 3.784 3.960 0.011 0.000 0.226 267 G HA3 -0.183 3.784 3.960 0.011 0.000 0.226 267 G C 0.406 175.341 174.900 0.059 0.000 0.992 267 G CA 0.507 45.645 45.100 0.062 0.000 0.632 267 G HN 1.183 nan 8.290 nan 0.000 0.511 268 S N -0.310 115.432 115.700 0.069 0.000 2.592 268 S HA 0.514 4.990 4.470 0.011 0.000 0.271 268 S C 1.208 175.833 174.600 0.042 0.000 1.326 268 S CA 0.524 58.758 58.200 0.056 0.000 1.024 268 S CB 1.132 64.369 63.200 0.061 0.000 0.921 268 S HN 0.402 nan 8.310 nan 0.000 0.527 269 Q N 1.580 121.401 119.800 0.034 0.000 2.282 269 Q HA 0.334 4.680 4.340 0.011 0.000 0.206 269 Q C 0.490 176.504 176.000 0.023 0.000 0.878 269 Q CA -0.258 55.561 55.803 0.026 0.000 0.944 269 Q CB 0.516 29.267 28.738 0.022 0.000 1.100 269 Q HN 0.753 nan 8.270 nan 0.000 0.509 270 A N 1.431 124.267 122.820 0.026 0.000 2.448 270 A HA 0.236 4.563 4.320 0.011 0.000 0.239 270 A C 0.682 178.277 177.584 0.018 0.000 1.080 270 A CA -0.143 51.906 52.037 0.021 0.000 0.779 270 A CB 0.127 19.141 19.000 0.023 0.000 1.026 270 A HN 0.312 nan 8.150 nan 0.000 0.499 271 T N -0.172 114.390 114.554 0.013 0.000 2.860 271 T HA 0.238 4.595 4.350 0.011 0.000 0.299 271 T C 1.095 175.800 174.700 0.009 0.000 1.045 271 T CA 0.400 62.505 62.100 0.009 0.000 1.071 271 T CB 0.334 69.206 68.868 0.006 0.000 0.985 271 T HN 0.589 nan 8.240 nan 0.000 0.537 272 M N 1.042 120.645 119.600 0.005 0.000 2.106 272 M HA -0.101 4.386 4.480 0.011 0.000 0.259 272 M C 1.523 177.823 176.300 -0.000 0.000 1.068 272 M CA 1.753 57.054 55.300 0.002 0.000 1.100 272 M CB -1.164 31.433 32.600 -0.005 0.000 1.351 272 M HN 0.744 nan 8.290 nan 0.000 0.404 273 D N -0.095 120.304 120.400 -0.002 0.000 2.097 273 D HA -0.169 4.477 4.640 0.011 0.000 0.195 273 D C 1.954 178.252 176.300 -0.003 0.000 0.989 273 D CA 1.628 55.626 54.000 -0.004 0.000 0.827 273 D CB -0.305 40.492 40.800 -0.004 0.000 0.966 273 D HN 0.565 nan 8.370 nan 0.000 0.456 274 E N 0.333 120.533 120.200 0.000 0.000 2.077 274 E HA -0.122 4.234 4.350 0.011 0.000 0.193 274 E C 2.275 178.876 176.600 0.003 0.000 0.989 274 E CA 0.610 57.010 56.400 0.001 0.000 0.800 274 E CB 0.055 29.758 29.700 0.005 0.000 0.746 274 E HN 0.181 nan 8.360 nan 0.000 0.452 275 R N 0.604 121.108 120.500 0.008 0.000 2.081 275 R HA -0.082 4.264 4.340 0.011 0.000 0.235 275 R C 2.080 178.382 176.300 0.003 0.000 1.131 275 R CA 1.255 57.362 56.100 0.012 0.000 0.960 275 R CB -0.122 30.190 30.300 0.021 0.000 0.856 275 R HN 0.127 nan 8.270 nan 0.000 0.436 276 N N 0.562 119.260 118.700 -0.002 0.000 2.166 276 N HA -0.141 4.606 4.740 0.011 0.000 0.186 276 N C 1.647 177.149 175.510 -0.013 0.000 1.019 276 N CA 1.172 54.217 53.050 -0.009 0.000 0.856 276 N CB -0.184 38.296 38.487 -0.011 0.000 0.993 276 N HN 0.225 nan 8.380 nan 0.000 0.426 277 R N 0.537 121.029 120.500 -0.013 0.000 2.081 277 R HA -0.020 4.327 4.340 0.011 0.000 0.235 277 R C 1.931 178.218 176.300 -0.022 0.000 1.131 277 R CA 0.868 56.957 56.100 -0.018 0.000 0.960 277 R CB -0.104 30.186 30.300 -0.017 0.000 0.856 277 R HN 0.277 nan 8.270 nan 0.000 0.436 278 Q N 0.635 120.424 119.800 -0.018 0.000 2.084 278 Q HA -0.104 4.243 4.340 0.011 0.000 0.202 278 Q C 2.188 178.169 176.000 -0.032 0.000 0.978 278 Q CA 1.359 57.148 55.803 -0.024 0.000 0.844 278 Q CB -0.197 28.534 28.738 -0.013 0.000 0.898 278 Q HN 0.424 nan 8.270 nan 0.000 0.426 279 I N 0.406 120.962 120.570 -0.023 0.000 2.252 279 I HA -0.244 3.933 4.170 0.011 0.000 0.245 279 I C 2.275 178.376 176.117 -0.027 0.000 1.102 279 I CA 0.988 62.274 61.300 -0.024 0.000 1.385 279 I CB -0.395 37.594 38.000 -0.018 0.000 1.064 279 I HN 0.057 nan 8.210 nan 0.000 0.414 280 A N 0.324 123.128 122.820 -0.027 0.000 1.933 280 A HA -0.185 4.141 4.320 0.011 0.000 0.218 280 A C 2.208 179.767 177.584 -0.040 0.000 1.175 280 A CA 1.456 53.474 52.037 -0.032 0.000 0.628 280 A CB -0.368 18.612 19.000 -0.034 0.000 0.814 280 A HN 0.334 nan 8.150 nan 0.000 0.444 281 E N -0.151 120.022 120.200 -0.043 0.000 2.152 281 E HA -0.079 4.277 4.350 0.011 0.000 0.192 281 E C 1.919 178.483 176.600 -0.059 0.000 0.983 281 E CA 0.761 57.132 56.400 -0.050 0.000 0.818 281 E CB -0.322 29.349 29.700 -0.048 0.000 0.758 281 E HN 0.744 nan 8.360 nan 0.000 0.467 282 I N 0.654 121.180 120.570 -0.073 0.000 2.315 282 I HA -0.156 4.020 4.170 0.011 0.000 0.248 282 I C 2.444 178.529 176.117 -0.053 0.000 1.117 282 I CA 1.181 62.411 61.300 -0.116 0.000 1.404 282 I CB -0.424 37.474 38.000 -0.170 0.000 1.071 282 I HN 0.097 nan 8.210 nan 0.000 0.419 283 G N 0.500 109.290 108.800 -0.018 0.000 2.421 283 G HA2 -0.238 3.728 3.960 0.011 0.000 0.216 283 G HA3 -0.238 3.728 3.960 0.011 0.000 0.216 283 G C 1.875 176.771 174.900 -0.008 0.000 1.171 283 G CA 0.788 45.899 45.100 0.019 0.000 0.775 283 G HN 0.476 nan 8.290 nan 0.000 0.543 284 A N 0.545 123.338 122.820 -0.044 0.000 1.940 284 A HA -0.054 4.273 4.320 0.011 0.000 0.219 284 A C 2.644 180.197 177.584 -0.051 0.000 1.176 284 A CA 2.441 54.435 52.037 -0.072 0.000 0.631 284 A CB -0.792 18.162 19.000 -0.075 0.000 0.814 284 A HN 0.448 nan 8.150 nan 0.000 0.446 285 S N -0.189 115.503 115.700 -0.014 0.000 2.368 285 S HA -0.119 4.357 4.470 0.011 0.000 0.224 285 S C 1.972 176.655 174.600 0.137 0.000 1.029 285 S CA 1.492 59.721 58.200 0.048 0.000 0.988 285 S CB -0.626 62.601 63.200 0.045 0.000 0.838 285 S HN 0.766 nan 8.310 nan 0.000 0.462 286 L N 0.041 121.350 121.223 0.145 0.000 2.201 286 L HA 0.150 4.496 4.340 0.011 0.000 0.212 286 L C 1.953 179.045 176.870 0.369 0.000 1.105 286 L CA 1.314 56.315 54.840 0.268 0.000 0.775 286 L CB -0.688 41.558 42.059 0.313 0.000 0.913 286 L HN 0.217 nan 8.230 nan 0.000 0.440 287 I N 0.449 121.137 120.570 0.197 0.000 2.406 287 I HA -0.152 4.024 4.170 0.011 0.000 0.249 287 I C 2.580 178.711 176.117 0.022 0.000 1.122 287 I CA 1.242 62.576 61.300 0.056 0.000 1.431 287 I CB -0.964 36.863 38.000 -0.288 0.000 1.087 287 I HN 0.497 nan 8.210 nan 0.000 0.424 288 K N 0.252 120.608 120.400 -0.074 0.000 2.097 288 K HA -0.171 4.156 4.320 0.011 0.000 0.206 288 K C 1.565 178.004 176.600 -0.270 0.000 1.049 288 K CA 1.237 57.383 56.287 -0.235 0.000 0.933 288 K CB 0.040 32.300 32.500 -0.400 0.000 0.717 288 K HN 0.394 nan 8.250 nan 0.000 0.442 289 H N -1.139 117.980 119.070 0.081 0.000 2.520 289 H HA -0.019 4.544 4.556 0.011 0.000 0.284 289 H C 0.424 175.881 175.328 0.215 0.000 1.037 289 H CA -0.363 55.723 56.048 0.063 0.000 1.168 289 H CB -0.133 29.576 29.762 -0.089 0.000 1.497 289 H HN 0.302 nan 8.280 nan 0.000 0.547 290 W N 0.000 121.400 121.300 0.166 0.000 2.388 290 W HA 0.000 4.668 4.660 0.013 0.000 0.303 290 W CA 0.000 57.471 57.345 0.210 0.000 1.226 290 W CB 0.000 29.648 29.460 0.314 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535