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 3jxw_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIRGQ VFFRQRVSSE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLHS 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.280 177.300 -0.033 0.000 1.155 33 P CA 0.000 63.145 63.100 0.074 0.000 0.800 33 P CB 0.000 31.745 31.700 0.075 0.000 0.726 34 L N -1.307 119.839 121.223 -0.128 0.000 2.935 34 L HA -0.130 4.214 4.340 0.006 0.000 0.340 34 L C -0.005 176.648 176.870 -0.362 0.000 1.039 34 L CA 0.777 55.479 54.840 -0.230 0.000 1.216 34 L CB -0.844 41.142 42.059 -0.122 0.000 1.046 34 L HN 0.738 nan 8.230 nan 0.000 0.445 35 E N -0.599 119.451 120.200 -0.250 0.000 2.434 35 E HA 0.422 4.775 4.350 0.006 0.000 0.243 35 E C 0.680 177.221 176.600 -0.098 0.000 1.250 35 E CA 0.854 57.144 56.400 -0.183 0.000 1.568 35 E CB 0.222 29.832 29.700 -0.151 0.000 1.435 35 E HN 0.520 nan 8.360 nan 0.000 0.432 36 S N -0.006 115.625 115.700 -0.115 0.000 2.506 36 S HA -0.032 4.442 4.470 0.006 0.000 0.230 36 S C 1.412 175.928 174.600 -0.140 0.000 1.066 36 S CA 0.166 58.305 58.200 -0.102 0.000 0.940 36 S CB 0.236 63.377 63.200 -0.097 0.000 0.818 36 S HN 0.360 nan 8.310 nan 0.000 0.518 37 Q N -0.197 119.459 119.800 -0.241 0.000 2.364 37 Q HA 0.015 4.358 4.340 0.006 0.000 0.207 37 Q C -0.546 175.089 176.000 -0.607 0.000 0.970 37 Q CA 0.876 56.413 55.803 -0.443 0.000 0.888 37 Q CB -0.097 28.284 28.738 -0.596 0.000 0.951 37 Q HN 0.516 nan 8.270 nan 0.000 0.469 38 Y N 0.107 120.399 120.300 -0.012 0.000 2.468 38 Y HA 0.390 4.943 4.550 0.006 0.000 0.342 38 Y C -0.175 175.719 175.900 -0.011 0.000 1.021 38 Y CA -1.189 56.913 58.100 0.003 0.000 1.079 38 Y CB 1.384 39.856 38.460 0.020 0.000 1.226 38 Y HN -0.177 nan 8.280 nan 0.000 0.460 39 Q N 2.052 121.948 119.800 0.161 0.000 2.368 39 Q HA 0.434 4.778 4.340 0.006 0.000 0.263 39 Q C -1.381 174.672 176.000 0.088 0.000 1.009 39 Q CA -0.704 55.152 55.803 0.088 0.000 0.818 39 Q CB 1.452 30.224 28.738 0.057 0.000 1.239 39 Q HN 0.627 nan 8.270 nan 0.000 0.464 40 V N 4.001 123.944 119.914 0.049 0.000 2.450 40 V HA 0.158 4.282 4.120 0.006 0.000 0.281 40 V C 0.983 177.111 176.094 0.057 0.000 1.019 40 V CA 0.274 62.589 62.300 0.024 0.000 1.062 40 V CB 0.268 32.033 31.823 -0.096 0.000 0.979 40 V HN 0.844 nan 8.190 nan 0.000 0.477 41 G N 6.573 115.437 108.800 0.108 0.000 2.630 41 G HA2 0.557 4.520 3.960 0.006 0.000 0.223 41 G HA3 0.557 4.520 3.960 0.006 0.000 0.223 41 G C -2.623 172.385 174.900 0.180 0.000 1.434 41 G CA -1.093 44.078 45.100 0.119 0.000 1.057 41 G HN 0.607 nan 8.290 nan 0.000 0.570 42 P HA 0.228 nan 4.420 nan 0.000 0.271 42 P C -0.212 177.165 177.300 0.129 0.000 1.218 42 P CA -0.588 62.589 63.100 0.129 0.000 0.780 42 P CB 0.707 32.449 31.700 0.070 0.000 0.901 43 L N 2.885 124.121 121.223 0.022 0.000 2.490 43 L HA -0.017 4.327 4.340 0.006 0.000 0.274 43 L C 0.736 177.525 176.870 -0.135 0.000 1.201 43 L CA 0.748 55.421 54.840 -0.279 0.000 0.869 43 L CB -0.241 41.587 42.059 -0.385 0.000 1.123 43 L HN 0.352 nan 8.230 nan 0.000 0.484 44 L N 4.108 125.254 121.223 -0.127 0.000 2.357 44 L HA 0.467 4.810 4.340 0.006 0.000 0.211 44 L C 0.976 177.822 176.870 -0.039 0.000 1.075 44 L CA 0.492 55.307 54.840 -0.041 0.000 0.830 44 L CB -0.202 41.861 42.059 0.006 0.000 0.996 44 L HN 0.835 nan 8.230 nan 0.000 0.467 45 G N -1.390 107.371 108.800 -0.065 0.000 2.506 45 G HA2 0.500 4.464 3.960 0.006 0.000 0.292 45 G HA3 0.500 4.464 3.960 0.006 0.000 0.292 45 G C -1.210 173.642 174.900 -0.080 0.000 1.425 45 G CA 0.276 45.357 45.100 -0.032 0.000 0.788 45 G HN 0.008 nan 8.290 nan 0.000 0.490 46 S N -1.682 113.958 115.700 -0.099 0.000 3.629 46 S HA 1.009 5.482 4.470 0.006 0.000 0.319 46 S C 0.435 174.839 174.600 -0.327 0.000 1.149 46 S CA 0.407 58.432 58.200 -0.291 0.000 1.099 46 S CB 1.351 64.386 63.200 -0.274 0.000 1.433 46 S HN 2.743 nan 8.310 nan 0.000 0.736 47 G N -0.594 107.972 108.800 -0.391 0.000 2.278 47 G HA2 0.386 4.349 3.960 0.006 0.000 0.265 47 G HA3 0.386 4.349 3.960 0.006 0.000 0.265 47 G C 0.514 175.242 174.900 -0.287 0.000 1.329 47 G CA 0.139 45.093 45.100 -0.243 0.000 1.017 47 G HN 1.531 nan 8.290 nan 0.000 0.472 48 G N -0.366 108.354 108.800 -0.133 0.000 2.511 48 G HA2 0.289 4.252 3.960 0.006 0.000 0.217 48 G HA3 0.289 4.252 3.960 0.006 0.000 0.217 48 G C 1.639 176.503 174.900 -0.059 0.000 1.133 48 G CA 1.877 46.930 45.100 -0.079 0.000 0.792 48 G HN 1.204 nan 8.290 nan 0.000 0.539 49 F N 1.174 121.097 119.950 -0.045 0.000 2.234 49 F HA 0.358 4.889 4.527 0.005 0.000 0.299 49 F C 1.140 176.928 175.800 -0.020 0.000 1.087 49 F CA 0.681 58.652 58.000 -0.049 0.000 1.340 49 F CB -0.248 38.709 39.000 -0.071 0.000 1.031 49 F HN 0.368 nan 8.300 nan 0.000 0.500 50 G N -0.369 107.792 108.800 -1.064 0.000 2.295 50 G HA2 0.313 4.277 3.960 0.006 0.000 0.155 50 G HA3 0.313 4.277 3.960 0.006 0.000 0.155 50 G C -1.284 173.094 174.900 -0.869 0.000 1.307 50 G CA -0.288 44.386 45.100 -0.710 0.000 1.140 50 G HN 0.423 nan 8.290 nan 0.000 0.470 51 S N -0.888 114.569 115.700 -0.406 0.000 2.572 51 S HA 0.673 5.147 4.470 0.006 0.000 0.274 51 S C -0.880 173.718 174.600 -0.003 0.000 1.150 51 S CA -0.470 57.583 58.200 -0.245 0.000 0.944 51 S CB 2.073 65.164 63.200 -0.182 0.000 1.071 51 S HN 1.212 nan 8.310 nan 0.000 0.479 52 V N 3.541 123.424 119.914 -0.051 0.000 2.487 52 V HA 0.537 4.660 4.120 0.006 0.000 0.298 52 V C -1.482 174.576 176.094 -0.060 0.000 1.028 52 V CA -0.640 61.718 62.300 0.096 0.000 0.860 52 V CB 0.887 32.813 31.823 0.171 0.000 0.991 52 V HN 0.860 nan 8.190 nan 0.000 0.427 53 Y N 1.391 121.765 120.300 0.123 0.000 2.487 53 Y HA 0.572 5.125 4.550 0.005 0.000 0.337 53 Y C 0.782 176.724 175.900 0.069 0.000 1.076 53 Y CA -0.629 57.523 58.100 0.086 0.000 1.115 53 Y CB 1.935 40.451 38.460 0.093 0.000 1.235 53 Y HN 0.579 nan 8.280 nan 0.000 0.468 54 S N 0.658 116.488 115.700 0.216 0.000 2.580 54 S HA 0.745 5.219 4.470 0.006 0.000 0.274 54 S C -0.033 174.657 174.600 0.150 0.000 1.329 54 S CA 0.028 58.313 58.200 0.142 0.000 1.036 54 S CB 0.120 63.383 63.200 0.105 0.000 0.919 54 S HN 0.978 nan 8.310 nan 0.000 0.515 55 G N 2.565 111.436 108.800 0.118 0.000 2.720 55 G HA2 0.623 4.587 3.960 0.006 0.000 0.295 55 G HA3 0.623 4.587 3.960 0.006 0.000 0.295 55 G C -1.767 173.212 174.900 0.131 0.000 1.437 55 G CA -0.650 44.524 45.100 0.124 0.000 0.886 55 G HN 0.714 nan 8.290 nan 0.000 0.509 56 I N 1.098 121.761 120.570 0.155 0.000 2.447 56 I HA 0.388 4.561 4.170 0.006 0.000 0.287 56 I C 0.439 176.667 176.117 0.186 0.000 1.023 56 I CA -0.778 60.606 61.300 0.140 0.000 1.083 56 I CB 2.051 40.103 38.000 0.086 0.000 1.245 56 I HN 0.339 nan 8.210 nan 0.000 0.434 57 R N 4.990 125.614 120.500 0.207 0.000 2.404 57 R HA 0.148 4.491 4.340 0.006 0.000 0.315 57 R C 0.552 176.846 176.300 -0.009 0.000 1.032 57 R CA 0.062 56.222 56.100 0.101 0.000 0.992 57 R CB 0.982 31.358 30.300 0.127 0.000 0.959 57 R HN 0.589 nan 8.270 nan 0.000 0.428 58 V N 3.282 123.145 119.914 -0.085 0.000 2.323 58 V HA -0.240 3.884 4.120 0.006 0.000 0.244 58 V C 2.348 178.404 176.094 -0.064 0.000 1.041 58 V CA 2.230 64.493 62.300 -0.061 0.000 1.025 58 V CB -0.363 31.413 31.823 -0.077 0.000 0.656 58 V HN 0.990 nan 8.190 nan 0.000 0.451 59 S N 0.987 116.625 115.700 -0.104 0.000 2.455 59 S HA -0.304 4.170 4.470 0.006 0.000 0.252 59 S C 1.234 175.810 174.600 -0.040 0.000 1.075 59 S CA 2.473 60.626 58.200 -0.079 0.000 1.038 59 S CB -0.346 62.790 63.200 -0.107 0.000 0.835 59 S HN 0.947 nan 8.310 nan 0.000 0.482 60 D N -2.117 118.268 120.400 -0.024 0.000 3.014 60 D HA 0.039 4.683 4.640 0.006 0.000 0.302 60 D C 0.052 176.356 176.300 0.007 0.000 1.598 60 D CA 0.329 54.326 54.000 -0.006 0.000 0.887 60 D CB -1.533 39.267 40.800 -0.001 0.000 1.580 60 D HN 0.315 nan 8.370 nan 0.000 0.424 61 N N 0.003 118.710 118.700 0.012 0.000 2.857 61 N HA -0.214 4.530 4.740 0.006 0.000 0.242 61 N C 0.245 175.779 175.510 0.040 0.000 0.983 61 N CA 0.793 53.858 53.050 0.026 0.000 0.934 61 N CB -1.397 37.102 38.487 0.019 0.000 1.115 61 N HN 0.477 nan 8.380 nan 0.000 0.593 62 L N 2.625 123.876 121.223 0.047 0.000 2.540 62 L HA 0.172 4.515 4.340 0.006 0.000 0.276 62 L C -1.769 175.146 176.870 0.076 0.000 1.212 62 L CA -0.440 54.433 54.840 0.056 0.000 0.893 62 L CB 0.205 42.300 42.059 0.059 0.000 1.138 62 L HN -0.099 nan 8.230 nan 0.000 0.491 63 P HA 0.165 nan 4.420 nan 0.000 0.268 63 P C -1.158 176.186 177.300 0.073 0.000 1.204 63 P CA -0.009 63.130 63.100 0.065 0.000 0.768 63 P CB 0.866 32.593 31.700 0.045 0.000 0.842 64 V N -0.512 119.451 119.914 0.083 0.000 3.165 64 V HA 0.972 5.095 4.120 0.006 0.000 0.309 64 V C -1.149 174.974 176.094 0.049 0.000 1.267 64 V CA -1.561 60.775 62.300 0.060 0.000 1.067 64 V CB 1.673 33.530 31.823 0.057 0.000 1.082 64 V HN 0.539 nan 8.190 nan 0.000 0.451 65 A N 1.069 123.905 122.820 0.027 0.000 2.371 65 A HA 0.917 5.240 4.320 0.006 0.000 0.311 65 A C -0.885 176.718 177.584 0.031 0.000 1.068 65 A CA -0.663 51.405 52.037 0.052 0.000 0.744 65 A CB 1.205 20.235 19.000 0.050 0.000 1.239 65 A HN 0.930 nan 8.150 nan 0.000 0.435 66 I N 2.060 122.689 120.570 0.097 0.000 2.382 66 I HA 0.348 4.521 4.170 0.006 0.000 0.285 66 I C -0.039 176.192 176.117 0.190 0.000 1.007 66 I CA -0.329 61.012 61.300 0.069 0.000 1.142 66 I CB 1.564 39.601 38.000 0.063 0.000 1.289 66 I HN 0.663 nan 8.210 nan 0.000 0.453 67 K N 6.214 126.661 120.400 0.078 0.000 2.307 67 K HA 0.411 4.734 4.320 0.006 0.000 0.263 67 K C -0.924 175.725 176.600 0.082 0.000 0.973 67 K CA -0.543 55.847 56.287 0.172 0.000 0.846 67 K CB 0.897 33.490 32.500 0.156 0.000 1.100 67 K HN 0.564 nan 8.250 nan 0.000 0.438 68 H N 3.168 122.358 119.070 0.200 0.000 2.504 68 H HA 0.291 4.851 4.556 0.005 0.000 0.322 68 H C -0.834 174.577 175.328 0.138 0.000 1.055 68 H CA -0.724 55.425 56.048 0.168 0.000 1.231 68 H CB 1.603 31.462 29.762 0.163 0.000 1.417 68 H HN 0.227 nan 8.280 nan 0.000 0.472 69 V N 3.842 123.892 119.914 0.228 0.000 2.487 69 V HA 0.117 4.240 4.120 0.006 0.000 0.298 69 V C 0.342 176.539 176.094 0.173 0.000 1.028 69 V CA -0.999 61.407 62.300 0.177 0.000 0.860 69 V CB 2.218 34.124 31.823 0.137 0.000 0.991 69 V HN 0.697 nan 8.190 nan 0.000 0.427 70 E N 3.701 123.970 120.200 0.115 0.000 2.259 70 E HA 0.201 4.554 4.350 0.006 0.000 0.281 70 E C 0.511 177.190 176.600 0.132 0.000 1.037 70 E CA -0.357 56.110 56.400 0.111 0.000 0.854 70 E CB 1.432 31.173 29.700 0.068 0.000 1.051 70 E HN 0.535 nan 8.360 nan 0.000 0.409 71 K N 2.423 122.940 120.400 0.196 0.000 2.077 71 K HA -0.235 4.089 4.320 0.006 0.000 0.213 71 K C 1.030 177.792 176.600 0.269 0.000 1.051 71 K CA 1.703 58.175 56.287 0.308 0.000 0.929 71 K CB -0.026 32.688 32.500 0.357 0.000 0.715 71 K HN 0.453 nan 8.250 nan 0.000 0.451 72 D N 0.335 120.843 120.400 0.181 0.000 2.221 72 D HA -0.145 4.499 4.640 0.006 0.000 0.204 72 D C 1.693 178.064 176.300 0.118 0.000 0.982 72 D CA 1.157 55.246 54.000 0.147 0.000 0.857 72 D CB -0.126 40.732 40.800 0.097 0.000 0.934 72 D HN 0.106 nan 8.370 nan 0.000 0.475 73 R N -0.304 120.245 120.500 0.082 0.000 2.334 73 R HA 0.285 4.628 4.340 0.006 0.000 0.216 73 R C 0.261 176.561 176.300 -0.000 0.000 0.905 73 R CA -0.091 56.034 56.100 0.042 0.000 1.064 73 R CB 0.295 30.609 30.300 0.024 0.000 1.046 73 R HN 0.126 nan 8.270 nan 0.000 0.508 74 I N 1.136 121.686 120.570 -0.032 0.000 2.337 74 I HA 0.021 4.195 4.170 0.006 0.000 0.291 74 I C 1.147 177.223 176.117 -0.069 0.000 1.046 74 I CA -0.019 61.151 61.300 -0.217 0.000 1.324 74 I CB 1.659 39.252 38.000 -0.678 0.000 1.409 74 I HN 0.134 nan 8.210 nan 0.000 0.494 75 S N 2.281 117.951 115.700 -0.051 0.000 2.470 75 S HA 0.063 4.536 4.470 0.006 0.000 0.222 75 S C 0.517 175.177 174.600 0.099 0.000 1.024 75 S CA -0.051 58.198 58.200 0.083 0.000 0.931 75 S CB 0.059 63.295 63.200 0.059 0.000 0.791 75 S HN 0.598 nan 8.310 nan 0.000 0.513 76 D N 1.247 121.596 120.400 -0.086 0.000 2.454 76 D HA 0.469 5.113 4.640 0.006 0.000 0.225 76 D C -1.317 174.879 176.300 -0.174 0.000 1.081 76 D CA -0.454 53.518 54.000 -0.047 0.000 0.864 76 D CB 0.362 41.122 40.800 -0.066 0.000 1.040 76 D HN 0.313 nan 8.370 nan 0.000 0.517 77 W N 2.100 123.374 121.300 -0.044 0.000 2.390 77 W HA 0.728 5.391 4.660 0.005 0.000 0.362 77 W C 0.961 177.431 176.519 -0.082 0.000 1.206 77 W CA -0.472 56.829 57.345 -0.074 0.000 1.355 77 W CB 1.082 30.516 29.460 -0.043 0.000 1.278 77 W HN 0.331 nan 8.180 nan 0.000 0.653 78 G N -0.140 108.744 108.800 0.140 0.000 2.721 78 G HA2 0.669 4.632 3.960 0.006 0.000 0.296 78 G HA3 0.669 4.632 3.960 0.006 0.000 0.296 78 G C -1.810 173.104 174.900 0.023 0.000 1.383 78 G CA -0.987 44.131 45.100 0.031 0.000 0.788 78 G HN 0.478 nan 8.290 nan 0.000 0.500 79 E N -1.001 119.192 120.200 -0.012 0.000 2.366 79 E HA 0.630 4.983 4.350 0.006 0.000 0.278 79 E C -1.207 175.375 176.600 -0.030 0.000 0.923 79 E CA -0.909 55.485 56.400 -0.010 0.000 0.761 79 E CB 1.791 31.500 29.700 0.015 0.000 1.231 79 E HN 0.406 nan 8.360 nan 0.000 0.443 80 L N 2.855 124.064 121.223 -0.024 0.000 2.466 80 L HA 0.304 4.647 4.340 0.006 0.000 0.257 80 L C -1.409 175.458 176.870 -0.004 0.000 1.189 80 L CA -1.799 53.026 54.840 -0.024 0.000 0.813 80 L CB 0.255 42.317 42.059 0.005 0.000 1.118 80 L HN 0.633 nan 8.230 nan 0.000 0.471 81 P HA -0.251 nan 4.420 nan 0.000 0.213 81 P C 1.175 178.486 177.300 0.018 0.000 1.176 81 P CA 1.410 64.513 63.100 0.005 0.000 0.919 81 P CB -0.158 31.545 31.700 0.005 0.000 0.791 82 N N 0.370 119.089 118.700 0.033 0.000 2.251 82 N HA -0.209 4.535 4.740 0.006 0.000 0.196 82 N C 0.681 176.219 175.510 0.046 0.000 0.993 82 N CA 1.708 54.786 53.050 0.047 0.000 0.896 82 N CB -0.828 37.704 38.487 0.076 0.000 0.994 82 N HN 0.234 nan 8.380 nan 0.000 0.452 83 G N 0.503 109.326 108.800 0.038 0.000 2.422 83 G HA2 -0.202 3.762 3.960 0.006 0.000 0.290 83 G HA3 -0.202 3.762 3.960 0.006 0.000 0.290 83 G C -0.304 174.629 174.900 0.054 0.000 1.059 83 G CA 0.624 45.746 45.100 0.036 0.000 1.242 83 G HN 0.545 nan 8.290 nan 0.000 0.520 84 T N -0.200 114.395 114.554 0.068 0.000 2.887 84 T HA 0.665 5.018 4.350 0.006 0.000 0.292 84 T C 0.217 174.967 174.700 0.083 0.000 1.087 84 T CA -0.946 61.214 62.100 0.099 0.000 1.009 84 T CB 2.007 70.980 68.868 0.175 0.000 1.203 84 T HN 0.482 nan 8.240 nan 0.000 0.518 85 R N 1.913 122.485 120.500 0.120 0.000 2.369 85 R HA 0.541 4.884 4.340 0.006 0.000 0.310 85 R C -0.455 175.990 176.300 0.241 0.000 1.141 85 R CA -0.348 55.833 56.100 0.134 0.000 1.116 85 R CB -0.335 30.008 30.300 0.071 0.000 1.135 85 R HN 0.590 nan 8.270 nan 0.000 0.529 86 V N 1.238 121.195 119.914 0.071 0.000 3.103 86 V HA 0.734 4.858 4.120 0.006 0.000 0.318 86 V C -2.644 173.239 176.094 -0.352 0.000 1.114 86 V CA -3.074 59.061 62.300 -0.276 0.000 1.020 86 V CB 1.760 33.203 31.823 -0.632 0.000 1.085 86 V HN 0.465 nan 8.190 nan 0.000 0.446 87 P HA 0.202 nan 4.420 nan 0.000 0.269 87 P C 0.524 177.529 177.300 -0.492 0.000 1.209 87 P CA -0.249 62.380 63.100 -0.785 0.000 0.776 87 P CB 0.470 31.650 31.700 -0.865 0.000 0.876 88 M N 2.624 122.004 119.600 -0.368 0.000 2.149 88 M HA -0.211 4.273 4.480 0.006 0.000 0.261 88 M C 1.823 177.974 176.300 -0.248 0.000 1.064 88 M CA 1.835 56.994 55.300 -0.235 0.000 1.102 88 M CB -1.091 31.416 32.600 -0.156 0.000 1.369 88 M HN 0.502 nan 8.290 nan 0.000 0.408 89 E N -0.888 119.147 120.200 -0.274 0.000 2.097 89 E HA -0.204 4.150 4.350 0.006 0.000 0.196 89 E C 1.724 178.156 176.600 -0.280 0.000 1.000 89 E CA 1.992 58.260 56.400 -0.221 0.000 0.804 89 E CB -0.150 29.426 29.700 -0.206 0.000 0.740 89 E HN 0.431 nan 8.360 nan 0.000 0.454 90 V N 0.325 120.007 119.914 -0.388 0.000 2.307 90 V HA -0.232 3.891 4.120 0.006 0.000 0.245 90 V C 2.443 178.303 176.094 -0.390 0.000 1.045 90 V CA 1.413 63.431 62.300 -0.469 0.000 1.024 90 V CB -0.215 31.151 31.823 -0.762 0.000 0.651 90 V HN 0.222 nan 8.190 nan 0.000 0.449 91 V N 0.235 119.947 119.914 -0.338 0.000 2.252 91 V HA -0.323 3.801 4.120 0.006 0.000 0.249 91 V C 2.315 178.275 176.094 -0.225 0.000 1.056 91 V CA 2.454 64.610 62.300 -0.241 0.000 1.022 91 V CB -0.688 31.029 31.823 -0.177 0.000 0.641 91 V HN 0.460 nan 8.190 nan 0.000 0.445 92 L N -0.907 120.173 121.223 -0.239 0.000 2.046 92 L HA -0.185 4.158 4.340 0.006 0.000 0.208 92 L C 2.463 179.068 176.870 -0.442 0.000 1.077 92 L CA 1.429 56.098 54.840 -0.285 0.000 0.747 92 L CB -0.723 41.196 42.059 -0.234 0.000 0.896 92 L HN 0.271 nan 8.230 nan 0.000 0.432 93 L N -0.119 120.827 121.223 -0.462 0.000 2.081 93 L HA -0.268 4.076 4.340 0.006 0.000 0.212 93 L C 2.682 179.388 176.870 -0.273 0.000 1.080 93 L CA 1.537 56.117 54.840 -0.434 0.000 0.754 93 L CB -0.415 41.463 42.059 -0.303 0.000 0.893 93 L HN 0.279 nan 8.230 nan 0.000 0.433 94 K N -0.241 120.031 120.400 -0.214 0.000 2.116 94 K HA -0.106 4.218 4.320 0.006 0.000 0.203 94 K C 2.065 178.602 176.600 -0.104 0.000 1.052 94 K CA 0.861 57.073 56.287 -0.125 0.000 0.952 94 K CB 0.068 32.507 32.500 -0.101 0.000 0.729 94 K HN 0.233 nan 8.250 nan 0.000 0.446 95 K N 0.691 121.009 120.400 -0.136 0.000 2.211 95 K HA -0.078 4.245 4.320 0.006 0.000 0.203 95 K C 1.811 178.354 176.600 -0.095 0.000 1.050 95 K CA 1.213 57.436 56.287 -0.107 0.000 0.945 95 K CB 0.162 32.594 32.500 -0.113 0.000 0.732 95 K HN 0.097 nan 8.250 nan 0.000 0.451 96 V N -2.893 116.947 119.914 -0.123 0.000 3.660 96 V HA 0.136 4.260 4.120 0.006 0.000 0.276 96 V C 0.433 176.601 176.094 0.123 0.000 1.317 96 V CA -0.322 61.980 62.300 0.003 0.000 1.097 96 V CB 0.549 32.318 31.823 -0.091 0.000 0.863 96 V HN -0.092 nan 8.190 nan 0.000 0.438 97 S N 2.148 117.855 115.700 0.011 0.000 2.499 97 S HA 0.724 5.197 4.470 0.006 0.000 0.275 97 S C 0.173 174.805 174.600 0.053 0.000 1.257 97 S CA 0.496 58.706 58.200 0.016 0.000 1.050 97 S CB 0.676 63.861 63.200 -0.025 0.000 0.937 97 S HN 1.057 nan 8.310 nan 0.000 0.490 98 S N 1.808 117.540 115.700 0.053 0.000 2.615 98 S HA 0.317 4.790 4.470 0.006 0.000 0.272 98 S C 1.116 175.744 174.600 0.047 0.000 1.112 98 S CA -0.519 57.718 58.200 0.061 0.000 0.985 98 S CB -0.288 62.969 63.200 0.096 0.000 1.205 98 S HN 0.687 nan 8.310 nan 0.000 0.469 99 G N 0.960 109.799 108.800 0.066 0.000 2.606 99 G HA2 -0.167 3.797 3.960 0.006 0.000 0.221 99 G HA3 -0.167 3.797 3.960 0.006 0.000 0.221 99 G C 0.353 175.279 174.900 0.042 0.000 1.152 99 G CA 1.730 46.864 45.100 0.056 0.000 0.765 99 G HN 0.953 nan 8.290 nan 0.000 0.595 100 F N 2.238 122.118 119.950 -0.117 0.000 2.472 100 F HA 0.436 4.967 4.527 0.006 0.000 0.364 100 F C 1.383 177.053 175.800 -0.217 0.000 1.090 100 F CA -0.649 57.237 58.000 -0.189 0.000 1.188 100 F CB 1.178 39.993 39.000 -0.309 0.000 1.105 100 F HN 0.020 nan 8.300 nan 0.000 0.536 101 S N 3.192 118.364 115.700 -0.881 0.000 2.743 101 S HA 0.150 4.623 4.470 0.006 0.000 0.230 101 S C 1.493 175.509 174.600 -0.973 0.000 0.950 101 S CA 0.119 57.889 58.200 -0.717 0.000 0.976 101 S CB -0.570 62.394 63.200 -0.393 0.000 0.779 101 S HN 0.866 nan 8.310 nan 0.000 0.487 102 G N 0.401 108.077 108.800 -1.873 0.000 2.777 102 G HA2 0.331 4.294 3.960 0.006 0.000 0.211 102 G HA3 0.331 4.294 3.960 0.006 0.000 0.211 102 G C 0.129 174.814 174.900 -0.358 0.000 1.149 102 G CA 0.120 44.584 45.100 -1.061 0.000 0.785 102 G HN 0.477 nan 8.290 nan 0.000 0.536 103 V N 1.763 121.496 119.914 -0.302 0.000 2.604 103 V HA 0.346 4.469 4.120 0.006 0.000 0.305 103 V C 0.109 176.162 176.094 -0.068 0.000 1.043 103 V CA -1.186 61.097 62.300 -0.029 0.000 0.888 103 V CB 2.270 34.177 31.823 0.140 0.000 0.995 103 V HN 0.048 nan 8.190 nan 0.000 0.429 104 I N 3.952 124.524 120.570 0.004 0.000 2.668 104 I HA 0.092 4.265 4.170 0.006 0.000 0.285 104 I C 0.825 176.933 176.117 -0.015 0.000 1.168 104 I CA 0.349 61.640 61.300 -0.015 0.000 1.424 104 I CB 0.362 38.368 38.000 0.011 0.000 1.377 104 I HN 0.623 nan 8.210 nan 0.000 0.560 105 R N 4.987 125.463 120.500 -0.039 0.000 2.410 105 R HA 0.342 4.686 4.340 0.006 0.000 0.288 105 R C -0.462 175.824 176.300 -0.023 0.000 1.051 105 R CA -0.748 55.331 56.100 -0.036 0.000 1.021 105 R CB 0.951 31.230 30.300 -0.036 0.000 1.032 105 R HN 0.378 nan 8.270 nan 0.000 0.481 106 L N 4.323 125.528 121.223 -0.030 0.000 2.261 106 L HA 0.201 4.544 4.340 0.006 0.000 0.289 106 L C 0.120 177.001 176.870 0.018 0.000 1.059 106 L CA 0.341 55.175 54.840 -0.011 0.000 0.816 106 L CB 0.704 42.741 42.059 -0.036 0.000 1.191 106 L HN 0.733 nan 8.230 nan 0.000 0.431 107 L N 2.856 124.097 121.223 0.029 0.000 2.162 107 L HA 0.297 4.641 4.340 0.006 0.000 0.205 107 L C 0.162 177.058 176.870 0.043 0.000 1.086 107 L CA 0.464 55.330 54.840 0.043 0.000 0.778 107 L CB -0.110 41.989 42.059 0.066 0.000 0.928 107 L HN 0.699 nan 8.230 nan 0.000 0.446 108 D N -2.076 118.346 120.400 0.037 0.000 2.755 108 D HA 0.254 4.898 4.640 0.006 0.000 0.277 108 D C -2.017 174.267 176.300 -0.025 0.000 1.261 108 D CA -0.469 53.495 54.000 -0.060 0.000 0.759 108 D CB 1.365 42.088 40.800 -0.128 0.000 1.279 108 D HN -0.003 nan 8.370 nan 0.000 0.420 109 W N 0.987 122.056 121.300 -0.385 0.000 3.075 109 W HA 0.741 5.404 4.660 0.006 0.000 0.334 109 W C -1.878 174.296 176.519 -0.574 0.000 1.243 109 W CA -0.993 56.172 57.345 -0.300 0.000 1.170 109 W CB 0.170 29.562 29.460 -0.112 0.000 1.452 109 W HN 0.280 nan 8.180 nan 0.000 0.572 110 F N 1.026 121.125 119.950 0.249 0.000 2.620 110 F HA 0.453 4.983 4.527 0.005 0.000 0.320 110 F C -0.067 175.921 175.800 0.312 0.000 1.069 110 F CA -1.149 56.897 58.000 0.076 0.000 0.953 110 F CB 2.387 41.391 39.000 0.007 0.000 1.322 110 F HN 0.385 nan 8.300 nan 0.000 0.479 111 E N 1.190 121.589 120.200 0.331 0.000 2.207 111 E HA 0.672 5.025 4.350 0.006 0.000 0.270 111 E C -1.107 175.479 176.600 -0.023 0.000 0.927 111 E CA -0.591 55.845 56.400 0.059 0.000 0.799 111 E CB 1.641 31.382 29.700 0.069 0.000 1.172 111 E HN 0.607 nan 8.360 nan 0.000 0.404 112 R N 2.740 123.150 120.500 -0.151 0.000 2.905 112 R HA 0.322 4.666 4.340 0.006 0.000 0.260 112 R C -1.923 174.324 176.300 -0.089 0.000 1.086 112 R CA -1.888 54.171 56.100 -0.069 0.000 0.978 112 R CB 1.150 31.440 30.300 -0.017 0.000 1.215 112 R HN 0.381 nan 8.270 nan 0.000 0.480 113 P HA -0.113 nan 4.420 nan 0.000 0.218 113 P C -0.253 177.034 177.300 -0.023 0.000 1.148 113 P CA 1.388 64.471 63.100 -0.030 0.000 0.822 113 P CB 0.304 31.998 31.700 -0.011 0.000 0.784 114 D N -1.701 118.693 120.400 -0.010 0.000 2.513 114 D HA 0.132 4.775 4.640 0.006 0.000 0.222 114 D C 0.241 176.567 176.300 0.044 0.000 1.210 114 D CA 0.346 54.361 54.000 0.025 0.000 0.825 114 D CB 0.691 41.512 40.800 0.036 0.000 1.037 114 D HN 0.225 nan 8.370 nan 0.000 0.506 115 S N -0.722 114.973 115.700 -0.008 0.000 2.588 115 S HA 0.630 5.104 4.470 0.006 0.000 0.269 115 S C -1.166 173.384 174.600 -0.082 0.000 1.157 115 S CA -0.866 57.364 58.200 0.051 0.000 0.824 115 S CB 1.470 64.747 63.200 0.128 0.000 1.126 115 S HN -0.106 nan 8.310 nan 0.000 0.464 116 F N 0.394 120.421 119.950 0.127 0.000 2.492 116 F HA 0.740 5.270 4.527 0.005 0.000 0.327 116 F C -0.200 175.665 175.800 0.108 0.000 1.079 116 F CA -0.793 57.300 58.000 0.155 0.000 0.967 116 F CB 2.167 41.230 39.000 0.105 0.000 1.169 116 F HN 0.481 nan 8.300 nan 0.000 0.472 117 V N 4.247 124.358 119.914 0.328 0.000 2.487 117 V HA 0.472 4.596 4.120 0.006 0.000 0.298 117 V C -0.875 175.330 176.094 0.185 0.000 1.028 117 V CA -0.638 61.712 62.300 0.084 0.000 0.860 117 V CB 1.708 33.515 31.823 -0.028 0.000 0.991 117 V HN 0.426 nan 8.190 nan 0.000 0.427 118 L N 5.958 127.224 121.223 0.072 0.000 2.346 118 L HA 0.614 4.958 4.340 0.006 0.000 0.276 118 L C -0.506 176.370 176.870 0.010 0.000 1.006 118 L CA -0.278 54.618 54.840 0.093 0.000 0.817 118 L CB 1.899 43.994 42.059 0.060 0.000 1.272 118 L HN 0.362 nan 8.230 nan 0.000 0.421 119 I N 4.710 125.276 120.570 -0.007 0.000 2.362 119 I HA 0.525 4.699 4.170 0.006 0.000 0.289 119 I C -0.281 175.818 176.117 -0.031 0.000 0.994 119 I CA -0.428 60.812 61.300 -0.100 0.000 1.158 119 I CB 1.177 39.047 38.000 -0.216 0.000 1.315 119 I HN 0.412 nan 8.210 nan 0.000 0.451 120 L N 4.871 126.081 121.223 -0.022 0.000 2.327 120 L HA 0.493 4.836 4.340 0.006 0.000 0.258 120 L C 0.502 177.376 176.870 0.006 0.000 1.024 120 L CA -0.845 53.994 54.840 -0.001 0.000 0.825 120 L CB 1.590 43.652 42.059 0.004 0.000 1.386 120 L HN 0.594 nan 8.230 nan 0.000 0.417 121 E N 1.151 121.353 120.200 0.004 0.000 2.409 121 E HA 0.280 4.633 4.350 0.006 0.000 0.257 121 E C -0.601 176.002 176.600 0.004 0.000 1.150 121 E CA -0.659 55.745 56.400 0.006 0.000 0.942 121 E CB 1.237 30.932 29.700 -0.009 0.000 0.979 121 E HN 0.503 nan 8.360 nan 0.000 0.447 122 R N 1.831 122.337 120.500 0.009 0.000 2.569 122 R HA 0.300 4.644 4.340 0.006 0.000 0.293 122 R C -2.770 173.533 176.300 0.006 0.000 1.186 122 R CA -1.825 54.281 56.100 0.011 0.000 0.956 122 R CB 1.434 31.752 30.300 0.029 0.000 1.196 122 R HN 0.422 nan 8.270 nan 0.000 0.444 123 P HA 0.181 nan 4.420 nan 0.000 0.275 123 P C -1.068 176.235 177.300 0.006 0.000 1.228 123 P CA -0.151 62.943 63.100 -0.009 0.000 0.786 123 P CB 0.923 32.605 31.700 -0.029 0.000 0.927 124 E N 2.315 122.521 120.200 0.011 0.000 2.241 124 E HA 0.365 4.719 4.350 0.006 0.000 0.263 124 E C -2.198 174.415 176.600 0.021 0.000 0.882 124 E CA -1.819 54.593 56.400 0.021 0.000 0.769 124 E CB 1.400 31.116 29.700 0.025 0.000 1.185 124 E HN 0.405 nan 8.360 nan 0.000 0.415 125 P HA 0.402 nan 4.420 nan 0.000 0.276 125 P C -0.672 176.649 177.300 0.035 0.000 1.252 125 P CA -0.563 62.561 63.100 0.040 0.000 0.802 125 P CB 1.404 33.138 31.700 0.057 0.000 1.035 126 V N 0.359 120.297 119.914 0.039 0.000 3.049 126 V HA 0.506 4.629 4.120 0.006 0.000 0.309 126 V C -1.236 174.887 176.094 0.049 0.000 1.148 126 V CA -0.441 61.875 62.300 0.025 0.000 0.990 126 V CB 2.173 34.001 31.823 0.008 0.000 1.039 126 V HN 0.828 nan 8.190 nan 0.000 0.430 127 Q N 2.572 122.401 119.800 0.048 0.000 2.391 127 Q HA 0.424 4.768 4.340 0.006 0.000 0.279 127 Q C -1.945 174.092 176.000 0.062 0.000 1.028 127 Q CA -0.725 55.131 55.803 0.087 0.000 0.836 127 Q CB 2.308 31.145 28.738 0.164 0.000 1.414 127 Q HN 0.949 nan 8.270 nan 0.000 0.397 128 D N 2.159 122.613 120.400 0.090 0.000 2.283 128 D HA 0.044 4.688 4.640 0.006 0.000 0.248 128 D C 0.682 177.067 176.300 0.142 0.000 1.072 128 D CA -0.564 53.479 54.000 0.071 0.000 0.929 128 D CB 1.062 41.897 40.800 0.057 0.000 1.182 128 D HN 0.538 nan 8.370 nan 0.000 0.433 129 L N 1.716 122.993 121.223 0.091 0.000 2.265 129 L HA 0.023 4.366 4.340 0.006 0.000 0.215 129 L C 1.657 178.688 176.870 0.268 0.000 1.117 129 L CA 1.281 56.205 54.840 0.140 0.000 0.782 129 L CB -0.942 41.149 42.059 0.053 0.000 0.914 129 L HN 0.578 nan 8.230 nan 0.000 0.441 130 F N 0.335 120.349 119.950 0.106 0.000 2.084 130 F HA -0.196 4.334 4.527 0.006 0.000 0.296 130 F C 2.160 178.037 175.800 0.128 0.000 1.111 130 F CA 1.919 59.985 58.000 0.110 0.000 1.224 130 F CB -0.327 38.713 39.000 0.067 0.000 0.991 130 F HN 0.170 nan 8.300 nan 0.000 0.471 131 D N -0.044 120.645 120.400 0.482 0.000 2.123 131 D HA -0.257 4.386 4.640 0.006 0.000 0.196 131 D C 2.096 178.526 176.300 0.218 0.000 0.992 131 D CA 1.589 55.778 54.000 0.315 0.000 0.833 131 D CB -0.935 40.019 40.800 0.257 0.000 0.954 131 D HN 0.385 nan 8.370 nan 0.000 0.455 132 F N 0.848 120.860 119.950 0.102 0.000 2.216 132 F HA -0.096 4.435 4.527 0.006 0.000 0.300 132 F C 2.098 177.926 175.800 0.046 0.000 1.085 132 F CA 0.973 59.027 58.000 0.089 0.000 1.326 132 F CB -0.033 39.050 39.000 0.139 0.000 1.027 132 F HN -0.128 nan 8.300 nan 0.000 0.497 133 I N -0.697 119.988 120.570 0.191 0.000 2.406 133 I HA -0.240 3.934 4.170 0.006 0.000 0.249 133 I C 2.200 178.244 176.117 -0.122 0.000 1.122 133 I CA 1.368 62.672 61.300 0.008 0.000 1.431 133 I CB -0.633 37.369 38.000 0.004 0.000 1.087 133 I HN 0.053 nan 8.210 nan 0.000 0.424 134 T N 0.175 114.644 114.554 -0.142 0.000 2.720 134 T HA -0.204 4.149 4.350 0.006 0.000 0.268 134 T C 1.735 176.387 174.700 -0.081 0.000 1.037 134 T CA 1.507 63.538 62.100 -0.115 0.000 1.144 134 T CB -0.219 68.635 68.868 -0.023 0.000 0.864 134 T HN 0.406 nan 8.240 nan 0.000 0.444 135 E N 0.707 120.853 120.200 -0.089 0.000 2.015 135 E HA -0.031 4.322 4.350 0.006 0.000 0.191 135 E C 2.302 178.798 176.600 -0.174 0.000 0.991 135 E CA 0.825 57.152 56.400 -0.122 0.000 0.802 135 E CB -0.017 29.601 29.700 -0.138 0.000 0.759 135 E HN 0.368 nan 8.360 nan 0.000 0.447 136 R N 0.352 120.687 120.500 -0.276 0.000 2.334 136 R HA 0.189 4.533 4.340 0.006 0.000 0.216 136 R C 0.910 177.108 176.300 -0.171 0.000 0.905 136 R CA 0.279 56.216 56.100 -0.271 0.000 1.064 136 R CB 0.731 30.755 30.300 -0.461 0.000 1.046 136 R HN 0.171 nan 8.270 nan 0.000 0.508 137 G N 1.666 110.385 108.800 -0.136 0.000 2.601 137 G HA2 -0.356 3.608 3.960 0.006 0.000 0.261 137 G HA3 -0.356 3.608 3.960 0.006 0.000 0.261 137 G C -0.086 174.767 174.900 -0.079 0.000 1.289 137 G CA -0.338 44.705 45.100 -0.095 0.000 0.920 137 G HN 0.474 nan 8.290 nan 0.000 0.571 138 A N -0.495 122.283 122.820 -0.070 0.000 2.565 138 A HA 0.460 4.783 4.320 0.006 0.000 0.237 138 A C 0.896 178.450 177.584 -0.051 0.000 1.053 138 A CA 0.786 52.783 52.037 -0.068 0.000 0.755 138 A CB -0.268 18.684 19.000 -0.081 0.000 0.980 138 A HN 1.250 nan 8.150 nan 0.000 0.506 139 L N 2.390 123.595 121.223 -0.030 0.000 2.357 139 L HA 0.258 4.602 4.340 0.006 0.000 0.273 139 L C 0.803 177.650 176.870 -0.038 0.000 1.080 139 L CA -0.515 54.310 54.840 -0.025 0.000 0.803 139 L CB 0.717 42.774 42.059 -0.003 0.000 1.174 139 L HN 0.785 nan 8.230 nan 0.000 0.443 140 Q N 1.139 120.914 119.800 -0.041 0.000 2.349 140 Q HA -0.067 4.277 4.340 0.006 0.000 0.287 140 Q C 0.846 176.831 176.000 -0.025 0.000 1.044 140 Q CA 0.259 56.052 55.803 -0.016 0.000 0.918 140 Q CB 0.888 29.650 28.738 0.040 0.000 1.242 140 Q HN 0.534 nan 8.270 nan 0.000 0.405 141 E N 1.789 122.013 120.200 0.040 0.000 2.070 141 E HA -0.315 4.038 4.350 0.006 0.000 0.197 141 E C 1.581 178.198 176.600 0.028 0.000 1.004 141 E CA 1.480 57.969 56.400 0.149 0.000 0.805 141 E CB 0.060 29.922 29.700 0.270 0.000 0.744 141 E HN 0.665 nan 8.360 nan 0.000 0.451 142 E N 0.458 120.622 120.200 -0.059 0.000 2.130 142 E HA -0.244 4.110 4.350 0.006 0.000 0.196 142 E C 2.106 178.555 176.600 -0.252 0.000 0.998 142 E CA 0.911 57.229 56.400 -0.137 0.000 0.806 142 E CB 0.014 29.701 29.700 -0.021 0.000 0.738 142 E HN 0.099 nan 8.360 nan 0.000 0.459 143 L N 0.615 121.585 121.223 -0.422 0.000 2.044 143 L HA 0.017 4.360 4.340 0.006 0.000 0.205 143 L C 2.289 178.874 176.870 -0.476 0.000 1.075 143 L CA 2.094 56.517 54.840 -0.696 0.000 0.747 143 L CB -0.968 40.517 42.059 -0.957 0.000 0.903 143 L HN 0.138 nan 8.230 nan 0.000 0.435 144 A N 0.080 122.784 122.820 -0.192 0.000 1.903 144 A HA -0.334 3.990 4.320 0.006 0.000 0.219 144 A C 2.573 180.305 177.584 0.246 0.000 1.191 144 A CA 2.312 54.401 52.037 0.086 0.000 0.638 144 A CB -0.836 18.287 19.000 0.204 0.000 0.823 144 A HN 0.561 nan 8.150 nan 0.000 0.451 145 R N -0.703 119.844 120.500 0.078 0.000 2.120 145 R HA -0.109 4.235 4.340 0.006 0.000 0.234 145 R C 2.348 178.719 176.300 0.119 0.000 1.123 145 R CA 1.818 57.868 56.100 -0.083 0.000 0.975 145 R CB -0.268 29.657 30.300 -0.624 0.000 0.866 145 R HN 0.525 nan 8.270 nan 0.000 0.446 146 S N -0.542 115.202 115.700 0.074 0.000 2.388 146 S HA -0.024 4.449 4.470 0.006 0.000 0.223 146 S C 1.623 176.469 174.600 0.410 0.000 1.034 146 S CA 0.340 58.636 58.200 0.160 0.000 0.963 146 S CB -0.206 63.026 63.200 0.053 0.000 0.827 146 S HN 0.336 nan 8.310 nan 0.000 0.481 147 F N 1.278 121.287 119.950 0.100 0.000 2.095 147 F HA 0.054 4.585 4.527 0.006 0.000 0.298 147 F C 2.055 177.977 175.800 0.204 0.000 1.104 147 F CA 0.428 58.492 58.000 0.107 0.000 1.232 147 F CB -1.475 37.562 39.000 0.062 0.000 0.987 147 F HN 0.294 nan 8.300 nan 0.000 0.475 148 F N -0.402 119.750 119.950 0.337 0.000 2.075 148 F HA -0.235 4.296 4.527 0.006 0.000 0.297 148 F C 2.570 178.513 175.800 0.237 0.000 1.113 148 F CA 1.588 59.749 58.000 0.269 0.000 1.218 148 F CB -0.926 38.284 39.000 0.350 0.000 0.984 148 F HN 0.095 nan 8.300 nan 0.000 0.472 149 W N 1.442 122.830 121.300 0.147 0.000 2.277 149 W HA -0.357 4.307 4.660 0.006 0.000 0.327 149 W C 2.185 178.670 176.519 -0.056 0.000 1.284 149 W CA 2.554 59.909 57.345 0.017 0.000 1.277 149 W CB -0.752 28.740 29.460 0.055 0.000 1.141 149 W HN 0.218 nan 8.180 nan 0.000 0.482 150 Q N -0.611 119.306 119.800 0.195 0.000 2.167 150 Q HA -0.176 4.167 4.340 0.006 0.000 0.202 150 Q C 2.115 178.058 176.000 -0.094 0.000 0.970 150 Q CA 1.745 57.591 55.803 0.072 0.000 0.855 150 Q CB -0.414 28.379 28.738 0.091 0.000 0.911 150 Q HN 0.209 nan 8.270 nan 0.000 0.438 151 V N 1.017 120.833 119.914 -0.163 0.000 2.270 151 V HA -0.244 3.879 4.120 0.006 0.000 0.245 151 V C 2.261 178.120 176.094 -0.392 0.000 1.043 151 V CA 1.137 63.284 62.300 -0.255 0.000 1.014 151 V CB -0.506 31.162 31.823 -0.258 0.000 0.645 151 V HN 0.367 nan 8.190 nan 0.000 0.447 152 L N 0.141 121.028 121.223 -0.559 0.000 2.051 152 L HA -0.216 4.128 4.340 0.006 0.000 0.214 152 L C 2.676 179.171 176.870 -0.626 0.000 1.076 152 L CA 2.060 56.501 54.840 -0.665 0.000 0.758 152 L CB -1.349 40.289 42.059 -0.702 0.000 0.890 152 L HN 0.462 nan 8.230 nan 0.000 0.433 153 E N -0.774 119.112 120.200 -0.523 0.000 2.107 153 E HA -0.107 4.246 4.350 0.006 0.000 0.191 153 E C 2.215 178.662 176.600 -0.254 0.000 0.982 153 E CA 1.142 57.285 56.400 -0.427 0.000 0.809 153 E CB -0.037 29.487 29.700 -0.294 0.000 0.756 153 E HN 0.464 nan 8.360 nan 0.000 0.459 154 A N 1.075 123.854 122.820 -0.067 0.000 1.902 154 A HA -0.120 4.204 4.320 0.006 0.000 0.217 154 A C 2.587 180.159 177.584 -0.020 0.000 1.181 154 A CA 1.347 53.450 52.037 0.110 0.000 0.623 154 A CB -0.581 18.449 19.000 0.050 0.000 0.818 154 A HN 0.125 nan 8.150 nan 0.000 0.443 155 V N -0.122 119.631 119.914 -0.268 0.000 2.379 155 V HA -0.214 3.910 4.120 0.006 0.000 0.245 155 V C 2.567 178.317 176.094 -0.572 0.000 1.044 155 V CA 1.959 64.026 62.300 -0.388 0.000 1.036 155 V CB -0.829 30.654 31.823 -0.566 0.000 0.664 155 V HN 0.503 nan 8.190 nan 0.000 0.453 156 R N -0.465 119.586 120.500 -0.748 0.000 2.103 156 R HA -0.262 4.082 4.340 0.006 0.000 0.242 156 R C 2.315 178.477 176.300 -0.229 0.000 1.142 156 R CA 2.242 58.002 56.100 -0.567 0.000 0.960 156 R CB -0.606 29.386 30.300 -0.513 0.000 0.858 156 R HN 0.690 nan 8.270 nan 0.000 0.439 157 H N 0.020 118.928 119.070 -0.271 0.000 2.321 157 H HA -0.127 4.433 4.556 0.006 0.000 0.300 157 H C 2.032 177.359 175.328 -0.002 0.000 1.087 157 H CA 2.129 58.079 56.048 -0.164 0.000 1.319 157 H CB -0.252 29.420 29.762 -0.150 0.000 1.379 157 H HN 0.187 nan 8.280 nan 0.000 0.501 158 C N 0.460 119.838 119.300 0.130 0.000 2.413 158 C HA -0.161 4.303 4.460 0.006 0.000 0.276 158 C C 2.559 177.658 174.990 0.182 0.000 1.248 158 C CA 1.290 60.419 59.018 0.184 0.000 1.742 158 C CB -1.213 26.759 27.740 0.386 0.000 2.017 158 C HN 0.711 nan 8.230 nan 0.000 0.481 159 H N 0.430 119.494 119.070 -0.009 0.000 2.357 159 H HA -0.108 4.452 4.556 0.006 0.000 0.301 159 H C 1.980 177.304 175.328 -0.007 0.000 1.082 159 H CA 1.374 57.449 56.048 0.044 0.000 1.342 159 H CB -0.166 29.687 29.762 0.152 0.000 1.389 159 H HN 0.483 nan 8.280 nan 0.000 0.511 160 N N 0.636 119.365 118.700 0.050 0.000 2.094 160 N HA -0.139 4.605 4.740 0.006 0.000 0.191 160 N C 1.715 177.171 175.510 -0.090 0.000 1.023 160 N CA 1.128 54.150 53.050 -0.047 0.000 0.857 160 N CB -0.529 37.876 38.487 -0.137 0.000 1.013 160 N HN 0.261 nan 8.380 nan 0.000 0.426 161 C N -0.436 118.769 119.300 -0.158 0.000 2.511 161 C HA 0.274 4.737 4.460 0.006 0.000 0.277 161 C C 1.658 176.602 174.990 -0.076 0.000 1.451 161 C CA 0.338 59.266 59.018 -0.149 0.000 1.735 161 C CB -1.501 26.108 27.740 -0.220 0.000 1.704 161 C HN 0.671 nan 8.230 nan 0.000 0.571 162 G N 0.170 108.945 108.800 -0.042 0.000 2.143 162 G HA2 -0.209 3.755 3.960 0.006 0.000 0.249 162 G HA3 -0.209 3.755 3.960 0.006 0.000 0.249 162 G C 0.000 174.889 174.900 -0.019 0.000 0.981 162 G CA 0.335 45.419 45.100 -0.026 0.000 0.665 162 G HN 0.417 nan 8.290 nan 0.000 0.528 163 V N 0.629 120.540 119.914 -0.005 0.000 2.472 163 V HA 0.733 4.857 4.120 0.006 0.000 0.290 163 V C 0.169 176.305 176.094 0.069 0.000 1.037 163 V CA -0.784 61.541 62.300 0.043 0.000 0.908 163 V CB 1.778 33.640 31.823 0.066 0.000 0.985 163 V HN 0.417 nan 8.190 nan 0.000 0.454 164 L N 3.965 125.228 121.223 0.066 0.000 2.319 164 L HA 0.471 4.815 4.340 0.006 0.000 0.281 164 L C 1.064 178.016 176.870 0.136 0.000 1.005 164 L CA 0.064 54.933 54.840 0.049 0.000 0.828 164 L CB 1.068 43.094 42.059 -0.055 0.000 1.227 164 L HN 0.723 nan 8.230 nan 0.000 0.415 165 H N 4.365 123.483 119.070 0.080 0.000 2.326 165 H HA -0.042 4.518 4.556 0.006 0.000 0.301 165 H C 0.821 176.063 175.328 -0.142 0.000 1.081 165 H CA 1.982 57.966 56.048 -0.106 0.000 1.334 165 H CB 0.483 30.082 29.762 -0.271 0.000 1.385 165 H HN 0.770 nan 8.280 nan 0.000 0.504 166 R N -0.542 120.047 120.500 0.148 0.000 3.994 166 R HA -0.193 4.150 4.340 0.006 0.000 0.403 166 R C -0.519 175.834 176.300 0.088 0.000 1.126 166 R CA 1.171 57.323 56.100 0.087 0.000 1.143 166 R CB -1.416 28.874 30.300 -0.018 0.000 1.695 166 R HN 0.338 nan 8.270 nan 0.000 0.555 167 D N -0.010 120.525 120.400 0.225 0.000 3.078 167 D HA 0.240 4.883 4.640 0.006 0.000 0.363 167 D C -0.460 175.736 176.300 -0.173 0.000 1.391 167 D CA -0.297 53.717 54.000 0.024 0.000 0.754 167 D CB 0.346 41.092 40.800 -0.089 0.000 1.238 167 D HN 0.170 nan 8.370 nan 0.000 0.500 168 I N 2.036 122.441 120.570 -0.276 0.000 2.533 168 I HA 0.179 4.353 4.170 0.006 0.000 0.284 168 I C 0.485 176.368 176.117 -0.389 0.000 1.109 168 I CA 0.499 61.547 61.300 -0.419 0.000 1.412 168 I CB 0.324 38.177 38.000 -0.244 0.000 1.396 168 I HN 0.093 nan 8.210 nan 0.000 0.543 169 K N 2.797 122.963 120.400 -0.389 0.000 2.711 169 K HA 0.201 4.524 4.320 0.006 0.000 0.294 169 K C -0.334 176.189 176.600 -0.128 0.000 1.037 169 K CA -0.820 55.209 56.287 -0.430 0.000 0.858 169 K CB 0.468 32.306 32.500 -1.104 0.000 1.521 169 K HN 0.354 nan 8.250 nan 0.000 0.386 170 D N 0.979 121.425 120.400 0.078 0.000 2.133 170 D HA -0.251 4.392 4.640 0.006 0.000 0.195 170 D C 0.954 177.316 176.300 0.102 0.000 0.997 170 D CA 2.040 56.125 54.000 0.142 0.000 0.840 170 D CB -0.393 40.553 40.800 0.243 0.000 0.947 170 D HN 0.703 nan 8.370 nan 0.000 0.452 171 E N -0.232 120.020 120.200 0.087 0.000 2.338 171 E HA -0.070 4.284 4.350 0.006 0.000 0.197 171 E C 0.540 177.079 176.600 -0.100 0.000 1.007 171 E CA 0.587 56.976 56.400 -0.018 0.000 0.849 171 E CB -0.331 29.287 29.700 -0.136 0.000 0.774 171 E HN 0.274 nan 8.360 nan 0.000 0.506 172 N N 0.716 119.331 118.700 -0.142 0.000 2.376 172 N HA 0.237 4.981 4.740 0.006 0.000 0.249 172 N C -0.765 174.642 175.510 -0.172 0.000 1.140 172 N CA 0.223 53.169 53.050 -0.173 0.000 0.870 172 N CB 0.615 38.978 38.487 -0.207 0.000 1.124 172 N HN 0.112 nan 8.380 nan 0.000 0.505 173 I N 1.013 121.505 120.570 -0.129 0.000 2.534 173 I HA 0.261 4.435 4.170 0.006 0.000 0.286 173 I C -0.732 175.308 176.117 -0.129 0.000 1.094 173 I CA -0.460 60.753 61.300 -0.146 0.000 1.055 173 I CB 2.167 40.072 38.000 -0.159 0.000 1.225 173 I HN -0.269 nan 8.210 nan 0.000 0.435 174 L N 6.660 127.799 121.223 -0.139 0.000 2.307 174 L HA 0.572 4.916 4.340 0.006 0.000 0.282 174 L C -0.394 176.358 176.870 -0.197 0.000 1.051 174 L CA -0.694 54.071 54.840 -0.126 0.000 0.804 174 L CB 1.496 43.501 42.059 -0.091 0.000 1.197 174 L HN 0.443 nan 8.230 nan 0.000 0.431 175 I N 2.139 122.589 120.570 -0.200 0.000 2.336 175 I HA 0.138 4.311 4.170 0.006 0.000 0.292 175 I C -0.052 175.991 176.117 -0.123 0.000 0.991 175 I CA -0.396 60.754 61.300 -0.251 0.000 1.227 175 I CB 1.475 39.270 38.000 -0.342 0.000 1.366 175 I HN 0.514 nan 8.210 nan 0.000 0.466 176 D N 7.442 127.775 120.400 -0.112 0.000 2.422 176 D HA 0.144 4.787 4.640 0.006 0.000 0.227 176 D C 0.931 177.218 176.300 -0.022 0.000 1.190 176 D CA -0.147 53.820 54.000 -0.055 0.000 0.905 176 D CB 0.865 41.626 40.800 -0.065 0.000 1.034 176 D HN 0.490 nan 8.370 nan 0.000 0.507 177 L N 2.910 124.143 121.223 0.016 0.000 2.349 177 L HA -0.179 4.164 4.340 0.006 0.000 0.220 177 L C 1.640 178.548 176.870 0.064 0.000 1.130 177 L CA 0.573 55.453 54.840 0.067 0.000 0.791 177 L CB -0.310 41.817 42.059 0.114 0.000 0.918 177 L HN 0.292 nan 8.230 nan 0.000 0.444 178 N N 0.466 119.186 118.700 0.034 0.000 2.258 178 N HA -0.043 4.700 4.740 0.006 0.000 0.183 178 N C 1.787 177.308 175.510 0.019 0.000 1.029 178 N CA 1.023 54.087 53.050 0.023 0.000 0.857 178 N CB -0.086 38.408 38.487 0.011 0.000 1.008 178 N HN 0.205 nan 8.380 nan 0.000 0.433 179 R N 0.108 120.612 120.500 0.007 0.000 2.307 179 R HA 0.202 4.545 4.340 0.006 0.000 0.199 179 R C 0.773 177.085 176.300 0.019 0.000 1.000 179 R CA 0.539 56.642 56.100 0.005 0.000 1.023 179 R CB -0.077 30.215 30.300 -0.013 0.000 0.908 179 R HN 0.233 nan 8.270 nan 0.000 0.473 180 G N 1.690 110.508 108.800 0.030 0.000 2.249 180 G HA2 -0.317 3.646 3.960 0.006 0.000 0.273 180 G HA3 -0.317 3.646 3.960 0.006 0.000 0.273 180 G C -0.567 174.343 174.900 0.016 0.000 1.036 180 G CA 0.195 45.333 45.100 0.063 0.000 0.824 180 G HN 0.422 nan 8.290 nan 0.000 0.504 181 E N -0.790 119.377 120.200 -0.056 0.000 2.158 181 E HA 0.594 4.947 4.350 0.006 0.000 0.271 181 E C -0.202 176.281 176.600 -0.194 0.000 0.911 181 E CA -1.055 55.282 56.400 -0.106 0.000 0.767 181 E CB 1.607 31.245 29.700 -0.104 0.000 1.120 181 E HN 0.091 nan 8.360 nan 0.000 0.405 182 L N 2.960 124.033 121.223 -0.249 0.000 2.350 182 L HA 0.348 4.691 4.340 0.006 0.000 0.275 182 L C -0.242 176.489 176.870 -0.232 0.000 1.099 182 L CA 0.145 54.797 54.840 -0.312 0.000 0.808 182 L CB 0.655 42.479 42.059 -0.391 0.000 1.149 182 L HN 0.395 nan 8.230 nan 0.000 0.442 183 K N 2.529 122.805 120.400 -0.207 0.000 2.471 183 K HA 0.507 4.830 4.320 0.006 0.000 0.252 183 K C -1.373 175.148 176.600 -0.131 0.000 0.938 183 K CA -0.775 55.412 56.287 -0.168 0.000 0.796 183 K CB 2.101 34.514 32.500 -0.146 0.000 1.161 183 K HN 0.328 nan 8.250 nan 0.000 0.425 184 L N 5.772 126.940 121.223 -0.091 0.000 2.326 184 L HA 0.568 4.912 4.340 0.006 0.000 0.278 184 L C -0.683 176.182 176.870 -0.009 0.000 1.092 184 L CA 0.037 54.822 54.840 -0.093 0.000 0.810 184 L CB 0.510 42.516 42.059 -0.090 0.000 1.153 184 L HN 0.641 nan 8.230 nan 0.000 0.439 185 I N 0.251 120.787 120.570 -0.057 0.000 3.042 185 I HA 0.597 4.771 4.170 0.006 0.000 0.310 185 I C -1.152 174.915 176.117 -0.083 0.000 1.117 185 I CA -0.942 60.352 61.300 -0.011 0.000 1.003 185 I CB 2.005 39.972 38.000 -0.056 0.000 1.228 185 I HN 0.635 nan 8.210 nan 0.000 0.443 186 D N 2.235 122.586 120.400 -0.081 0.000 4.248 186 D HA -0.182 4.462 4.640 0.006 0.000 0.248 186 D C -0.772 175.245 176.300 -0.472 0.000 1.056 186 D CA 0.575 54.433 54.000 -0.237 0.000 1.191 186 D CB -0.627 39.967 40.800 -0.343 0.000 0.870 186 D HN 0.608 nan 8.370 nan 0.000 0.410 187 F N 0.351 120.081 119.950 -0.366 0.000 2.664 187 F HA 0.310 4.840 4.527 0.005 0.000 0.301 187 F C 2.340 177.909 175.800 -0.385 0.000 1.126 187 F CA 0.386 58.107 58.000 -0.464 0.000 1.373 187 F CB 0.591 39.403 39.000 -0.314 0.000 1.042 187 F HN 0.383 nan 8.300 nan 0.000 0.535 188 G N -0.758 107.897 108.800 -0.242 0.000 2.625 188 G HA2 -0.132 3.832 3.960 0.006 0.000 0.214 188 G HA3 -0.132 3.832 3.960 0.006 0.000 0.214 188 G C 1.165 175.928 174.900 -0.227 0.000 1.132 188 G CA 0.848 45.822 45.100 -0.211 0.000 0.782 188 G HN 0.349 nan 8.290 nan 0.000 0.538 189 S N -0.324 115.204 115.700 -0.287 0.000 2.730 189 S HA 0.391 4.864 4.470 0.006 0.000 0.244 189 S C 1.182 175.642 174.600 -0.232 0.000 1.022 189 S CA -0.192 57.844 58.200 -0.274 0.000 1.014 189 S CB 1.062 64.045 63.200 -0.362 0.000 0.963 189 S HN 0.475 nan 8.310 nan 0.000 0.540 190 G N 1.334 110.007 108.800 -0.212 0.000 2.634 190 G HA2 0.649 4.613 3.960 0.006 0.000 0.255 190 G HA3 0.649 4.613 3.960 0.006 0.000 0.255 190 G C -0.338 174.532 174.900 -0.049 0.000 1.205 190 G CA 0.008 45.037 45.100 -0.118 0.000 0.884 190 G HN 0.551 nan 8.290 nan 0.000 0.549 191 A N -0.506 122.315 122.820 0.001 0.000 2.569 191 A HA 0.680 5.003 4.320 0.006 0.000 0.290 191 A C -0.219 177.410 177.584 0.074 0.000 1.136 191 A CA -0.807 51.263 52.037 0.055 0.000 0.710 191 A CB 0.870 19.959 19.000 0.148 0.000 1.303 191 A HN 0.718 nan 8.150 nan 0.000 0.413 192 L N 1.017 122.285 121.223 0.076 0.000 2.525 192 L HA 0.032 4.375 4.340 0.006 0.000 0.278 192 L C 0.185 177.129 176.870 0.123 0.000 1.218 192 L CA -0.103 54.774 54.840 0.062 0.000 0.878 192 L CB 0.113 42.194 42.059 0.037 0.000 1.127 192 L HN 0.705 nan 8.230 nan 0.000 0.492 193 L N 5.612 126.878 121.223 0.073 0.000 2.439 193 L HA 0.301 4.645 4.340 0.006 0.000 0.269 193 L C 0.013 176.936 176.870 0.088 0.000 1.179 193 L CA 0.468 55.362 54.840 0.091 0.000 0.828 193 L CB 0.434 42.474 42.059 -0.032 0.000 1.106 193 L HN 0.684 nan 8.230 nan 0.000 0.467 194 K N 1.728 122.199 120.400 0.117 0.000 2.607 194 K HA 0.325 4.649 4.320 0.006 0.000 0.287 194 K C -1.009 175.606 176.600 0.026 0.000 0.996 194 K CA -0.789 55.503 56.287 0.009 0.000 0.876 194 K CB 1.035 33.475 32.500 -0.100 0.000 1.496 194 K HN 0.430 nan 8.250 nan 0.000 0.415 195 D N 1.120 121.520 120.400 0.000 0.000 2.367 195 D HA -0.015 4.628 4.640 0.006 0.000 0.207 195 D C 0.562 176.900 176.300 0.063 0.000 1.034 195 D CA 0.799 54.817 54.000 0.030 0.000 0.861 195 D CB 0.574 41.374 40.800 -0.001 0.000 0.943 195 D HN 0.737 nan 8.370 nan 0.000 0.515 196 T N -1.345 113.200 114.554 -0.014 0.000 2.793 196 T HA 0.304 4.658 4.350 0.006 0.000 0.299 196 T C 0.613 175.239 174.700 -0.124 0.000 1.038 196 T CA -0.719 61.369 62.100 -0.019 0.000 0.948 196 T CB 1.496 70.302 68.868 -0.102 0.000 1.231 196 T HN -0.183 nan 8.240 nan 0.000 0.538 197 V N -0.078 119.666 119.914 -0.282 0.000 2.863 197 V HA 0.481 4.605 4.120 0.006 0.000 0.307 197 V C -1.405 174.335 176.094 -0.589 0.000 1.061 197 V CA -0.949 60.999 62.300 -0.587 0.000 1.024 197 V CB 0.790 32.348 31.823 -0.440 0.000 1.049 197 V HN 0.783 nan 8.190 nan 0.000 0.471 198 Y N 2.258 122.208 120.300 -0.583 0.000 2.352 198 Y HA 0.443 4.996 4.550 0.005 0.000 0.339 198 Y C 1.005 176.691 175.900 -0.356 0.000 0.992 198 Y CA -0.082 57.680 58.100 -0.563 0.000 1.100 198 Y CB 2.106 39.890 38.460 -1.127 0.000 1.192 198 Y HN 0.697 nan 8.280 nan 0.000 0.458 199 T N -2.032 112.560 114.554 0.062 0.000 3.252 199 T HA 0.200 4.553 4.350 0.006 0.000 0.286 199 T C -0.745 174.208 174.700 0.422 0.000 1.013 199 T CA -0.460 61.781 62.100 0.235 0.000 0.914 199 T CB -0.433 68.514 68.868 0.132 0.000 1.131 199 T HN 0.623 nan 8.240 nan 0.000 0.529 200 D N 0.277 120.933 120.400 0.426 0.000 2.732 200 D HA 0.500 5.144 4.640 0.006 0.000 0.229 200 D C -1.565 174.915 176.300 0.300 0.000 1.152 200 D CA -0.766 53.481 54.000 0.412 0.000 0.854 200 D CB 2.020 42.973 40.800 0.255 0.000 1.590 200 D HN 0.118 nan 8.370 nan 0.000 0.468 201 F N 1.069 120.905 119.950 -0.191 0.000 2.588 201 F HA 0.332 4.862 4.527 0.005 0.000 0.318 201 F C -1.402 174.215 175.800 -0.305 0.000 1.155 201 F CA -0.824 56.849 58.000 -0.545 0.000 0.967 201 F CB 2.291 40.296 39.000 -1.658 0.000 1.236 201 F HN 0.329 nan 8.300 nan 0.000 0.455 202 D N 3.519 123.461 120.400 -0.763 0.000 2.819 202 D HA 0.373 5.017 4.640 0.006 0.000 0.326 202 D C 0.252 176.110 176.300 -0.737 0.000 1.408 202 D CA 0.204 53.880 54.000 -0.540 0.000 0.811 202 D CB 0.190 40.842 40.800 -0.247 0.000 1.148 202 D HN 0.677 nan 8.370 nan 0.000 0.457 203 G N -1.157 106.767 108.800 -1.461 0.000 2.890 203 G HA2 0.411 4.375 3.960 0.006 0.000 0.189 203 G HA3 0.411 4.375 3.960 0.006 0.000 0.189 203 G C -0.331 174.235 174.900 -0.558 0.000 1.342 203 G CA -0.534 43.927 45.100 -1.066 0.000 1.026 203 G HN 0.146 nan 8.290 nan 0.000 0.579 204 T N 0.590 115.044 114.554 -0.167 0.000 2.729 204 T HA 0.230 4.584 4.350 0.006 0.000 0.296 204 T C 1.409 176.301 174.700 0.320 0.000 0.928 204 T CA -0.297 61.853 62.100 0.083 0.000 1.045 204 T CB 1.876 70.780 68.868 0.059 0.000 0.902 204 T HN 0.524 nan 8.240 nan 0.000 0.500 205 R N 2.714 123.381 120.500 0.279 0.000 2.097 205 R HA -0.150 4.194 4.340 0.006 0.000 0.236 205 R C 2.380 178.844 176.300 0.274 0.000 1.135 205 R CA 2.262 58.542 56.100 0.299 0.000 0.934 205 R CB -0.724 29.718 30.300 0.237 0.000 0.846 205 R HN 0.649 nan 8.270 nan 0.000 0.431 206 V N -1.890 118.186 119.914 0.271 0.000 2.720 206 V HA -0.169 3.954 4.120 0.006 0.000 0.256 206 V C 1.283 177.524 176.094 0.245 0.000 1.082 206 V CA 1.447 63.883 62.300 0.228 0.000 1.101 206 V CB -0.829 31.087 31.823 0.154 0.000 0.693 206 V HN 0.311 nan 8.190 nan 0.000 0.479 207 Y N 1.905 122.327 120.300 0.204 0.000 2.466 207 Y HA 0.363 4.917 4.550 0.006 0.000 0.272 207 Y C 1.714 177.768 175.900 0.256 0.000 1.169 207 Y CA 0.084 58.330 58.100 0.243 0.000 1.285 207 Y CB -0.141 38.420 38.460 0.169 0.000 1.078 207 Y HN 0.473 nan 8.280 nan 0.000 0.523 208 S N 1.515 117.336 115.700 0.201 0.000 2.610 208 S HA 0.431 4.905 4.470 0.006 0.000 0.273 208 S C -2.626 171.681 174.600 -0.489 0.000 1.274 208 S CA -1.549 56.481 58.200 -0.284 0.000 1.023 208 S CB 1.651 64.513 63.200 -0.563 0.000 0.962 208 S HN -0.056 nan 8.310 nan 0.000 0.523 209 P HA 0.304 nan 4.420 nan 0.000 0.276 209 P C -2.118 174.658 177.300 -0.872 0.000 1.261 209 P CA -1.825 60.481 63.100 -1.323 0.000 0.800 209 P CB 0.255 31.457 31.700 -0.830 0.000 1.066 210 P HA -0.136 nan 4.420 nan 0.000 0.223 210 P C 1.266 178.329 177.300 -0.395 0.000 1.151 210 P CA 1.372 64.134 63.100 -0.563 0.000 0.787 210 P CB -0.087 31.310 31.700 -0.505 0.000 0.788 211 E N -0.328 119.695 120.200 -0.295 0.000 2.204 211 E HA -0.192 4.162 4.350 0.006 0.000 0.194 211 E C 2.037 178.605 176.600 -0.053 0.000 0.989 211 E CA 0.796 57.124 56.400 -0.119 0.000 0.824 211 E CB -1.467 28.285 29.700 0.087 0.000 0.756 211 E HN 0.461 nan 8.360 nan 0.000 0.477 212 W N 1.918 123.050 121.300 -0.279 0.000 2.408 212 W HA -0.102 4.561 4.660 0.004 0.000 0.311 212 W C 1.768 178.116 176.519 -0.285 0.000 1.190 212 W CA 0.586 57.769 57.345 -0.270 0.000 1.321 212 W CB -0.081 29.068 29.460 -0.517 0.000 1.143 212 W HN -0.107 nan 8.180 nan 0.000 0.501 213 I N 1.745 122.109 120.570 -0.343 0.000 2.194 213 I HA -0.314 3.859 4.170 0.006 0.000 0.246 213 I C 2.364 178.262 176.117 -0.365 0.000 1.093 213 I CA 1.842 62.920 61.300 -0.371 0.000 1.355 213 I CB -1.254 36.613 38.000 -0.221 0.000 1.046 213 I HN 0.146 nan 8.210 nan 0.000 0.413 214 R N -0.894 119.336 120.500 -0.450 0.000 2.087 214 R HA -0.019 4.324 4.340 0.006 0.000 0.216 214 R C 1.905 177.976 176.300 -0.382 0.000 1.114 214 R CA 0.829 56.605 56.100 -0.541 0.000 1.002 214 R CB -0.205 29.493 30.300 -1.004 0.000 0.903 214 R HN 0.255 nan 8.270 nan 0.000 0.445 215 Y N -0.563 119.693 120.300 -0.075 0.000 2.449 215 Y HA 0.242 4.795 4.550 0.005 0.000 0.254 215 Y C 0.069 175.968 175.900 -0.002 0.000 1.140 215 Y CA -0.447 57.629 58.100 -0.040 0.000 1.272 215 Y CB -0.306 38.142 38.460 -0.019 0.000 1.114 215 Y HN 0.135 nan 8.280 nan 0.000 0.525 216 H N 0.531 119.437 119.070 -0.275 0.000 2.862 216 H HA -0.167 4.393 4.556 0.006 0.000 0.290 216 H C -0.478 174.919 175.328 0.116 0.000 1.211 216 H CA 0.765 56.533 56.048 -0.466 0.000 1.140 216 H CB -1.089 28.389 29.762 -0.474 0.000 1.341 216 H HN 0.416 nan 8.280 nan 0.000 0.392 217 R N 0.013 120.710 120.500 0.328 0.000 2.698 217 R HA 0.624 4.968 4.340 0.006 0.000 0.275 217 R C -1.056 175.465 176.300 0.370 0.000 1.001 217 R CA -0.910 55.367 56.100 0.295 0.000 0.896 217 R CB 1.920 32.288 30.300 0.114 0.000 1.218 217 R HN 0.134 nan 8.270 nan 0.000 0.462 218 Y N -2.117 118.250 120.300 0.112 0.000 2.705 218 Y HA 0.604 5.157 4.550 0.005 0.000 0.332 218 Y C -1.144 174.750 175.900 -0.011 0.000 1.221 218 Y CA -1.444 56.689 58.100 0.055 0.000 1.059 218 Y CB 1.246 39.715 38.460 0.015 0.000 1.298 218 Y HN 0.605 nan 8.280 nan 0.000 0.459 219 H N -0.508 118.732 119.070 0.282 0.000 2.621 219 H HA 0.501 5.061 4.556 0.007 0.000 0.360 219 H C 0.859 176.394 175.328 0.345 0.000 1.163 219 H CA -0.113 56.085 56.048 0.250 0.000 1.194 219 H CB 2.262 32.111 29.762 0.146 0.000 1.649 219 H HN 1.015 nan 8.280 nan 0.000 0.532 220 G N 1.324 110.407 108.800 0.473 0.000 2.545 220 G HA2 -0.283 3.681 3.960 0.006 0.000 0.217 220 G HA3 -0.283 3.681 3.960 0.006 0.000 0.217 220 G C 1.406 176.460 174.900 0.257 0.000 1.218 220 G CA 0.756 46.020 45.100 0.274 0.000 0.787 220 G HN 0.582 nan 8.290 nan 0.000 0.571 221 R N 0.713 121.349 120.500 0.226 0.000 2.097 221 R HA -0.124 4.219 4.340 0.006 0.000 0.236 221 R C 2.999 179.359 176.300 0.101 0.000 1.135 221 R CA 1.986 58.181 56.100 0.159 0.000 0.934 221 R CB -1.059 29.238 30.300 -0.005 0.000 0.846 221 R HN 0.481 nan 8.270 nan 0.000 0.431 222 S N 1.213 116.980 115.700 0.113 0.000 2.399 222 S HA -0.062 4.411 4.470 0.006 0.000 0.231 222 S C 2.205 176.909 174.600 0.173 0.000 1.022 222 S CA 1.003 59.273 58.200 0.116 0.000 0.983 222 S CB -0.193 63.086 63.200 0.132 0.000 0.803 222 S HN 0.468 nan 8.310 nan 0.000 0.480 223 A N 1.762 124.696 122.820 0.190 0.000 1.970 223 A HA 0.482 4.806 4.320 0.006 0.000 0.216 223 A C 2.414 180.089 177.584 0.152 0.000 1.170 223 A CA 1.115 53.212 52.037 0.101 0.000 0.645 223 A CB -1.124 17.848 19.000 -0.048 0.000 0.816 223 A HN 0.607 nan 8.150 nan 0.000 0.447 224 A N -0.388 122.549 122.820 0.195 0.000 1.972 224 A HA -0.008 4.315 4.320 0.006 0.000 0.219 224 A C 2.154 179.882 177.584 0.239 0.000 1.169 224 A CA 1.807 53.986 52.037 0.238 0.000 0.635 224 A CB -0.742 18.480 19.000 0.368 0.000 0.810 224 A HN 0.357 nan 8.150 nan 0.000 0.446 225 V N -1.320 118.718 119.914 0.206 0.000 2.453 225 V HA -0.213 3.910 4.120 0.006 0.000 0.247 225 V C 2.196 178.403 176.094 0.189 0.000 1.048 225 V CA 1.455 63.853 62.300 0.162 0.000 1.049 225 V CB -0.859 30.979 31.823 0.025 0.000 0.672 225 V HN 0.859 nan 8.190 nan 0.000 0.457 226 W N 1.872 123.202 121.300 0.050 0.000 2.333 226 W HA -0.280 4.384 4.660 0.007 0.000 0.316 226 W C 2.773 179.336 176.519 0.074 0.000 1.215 226 W CA 2.770 60.144 57.345 0.048 0.000 1.278 226 W CB -0.655 28.818 29.460 0.021 0.000 1.154 226 W HN 0.500 nan 8.180 nan 0.000 0.486 227 S N 0.805 116.730 115.700 0.375 0.000 2.400 227 S HA -0.253 4.220 4.470 0.006 0.000 0.232 227 S C 2.034 176.773 174.600 0.232 0.000 1.025 227 S CA 1.691 60.095 58.200 0.340 0.000 0.993 227 S CB -1.086 62.311 63.200 0.328 0.000 0.808 227 S HN 0.376 nan 8.310 nan 0.000 0.478 228 L N 1.344 122.683 121.223 0.193 0.000 2.109 228 L HA 0.107 4.450 4.340 0.006 0.000 0.207 228 L C 3.048 180.056 176.870 0.231 0.000 1.086 228 L CA 0.988 55.992 54.840 0.274 0.000 0.760 228 L CB -1.233 40.989 42.059 0.272 0.000 0.910 228 L HN 0.503 nan 8.230 nan 0.000 0.437 229 G N 0.506 109.313 108.800 0.011 0.000 2.442 229 G HA2 -0.228 3.736 3.960 0.006 0.000 0.219 229 G HA3 -0.228 3.736 3.960 0.006 0.000 0.219 229 G C 1.543 176.281 174.900 -0.270 0.000 1.141 229 G CA 0.571 45.559 45.100 -0.186 0.000 0.763 229 G HN 0.169 nan 8.290 nan 0.000 0.554 230 I N 0.261 120.639 120.570 -0.321 0.000 2.202 230 I HA -0.053 4.121 4.170 0.006 0.000 0.242 230 I C 2.629 178.633 176.117 -0.189 0.000 1.091 230 I CA 0.752 61.802 61.300 -0.416 0.000 1.368 230 I CB -0.896 36.760 38.000 -0.573 0.000 1.058 230 I HN 0.184 nan 8.210 nan 0.000 0.410 231 L N 0.975 122.234 121.223 0.060 0.000 2.046 231 L HA -0.189 4.155 4.340 0.006 0.000 0.208 231 L C 2.316 179.265 176.870 0.130 0.000 1.077 231 L CA 1.659 56.636 54.840 0.229 0.000 0.747 231 L CB -0.786 41.480 42.059 0.345 0.000 0.896 231 L HN 0.142 nan 8.230 nan 0.000 0.432 232 L N -1.516 119.717 121.223 0.017 0.000 2.141 232 L HA -0.199 4.145 4.340 0.006 0.000 0.209 232 L C 2.342 179.102 176.870 -0.184 0.000 1.094 232 L CA 1.750 56.443 54.840 -0.246 0.000 0.763 232 L CB -0.966 40.608 42.059 -0.808 0.000 0.908 232 L HN 0.479 nan 8.230 nan 0.000 0.437 233 Y N 0.200 120.332 120.300 -0.281 0.000 2.200 233 Y HA -0.235 4.319 4.550 0.006 0.000 0.290 233 Y C 2.341 178.114 175.900 -0.211 0.000 1.137 233 Y CA 1.925 59.855 58.100 -0.283 0.000 1.163 233 Y CB -0.461 37.736 38.460 -0.439 0.000 0.988 233 Y HN 0.433 nan 8.280 nan 0.000 0.518 234 D N -0.046 120.397 120.400 0.071 0.000 2.108 234 D HA -0.293 4.350 4.640 0.006 0.000 0.190 234 D C 2.308 178.604 176.300 -0.008 0.000 0.995 234 D CA 2.359 56.387 54.000 0.046 0.000 0.834 234 D CB -0.416 40.429 40.800 0.075 0.000 0.967 234 D HN 0.428 nan 8.370 nan 0.000 0.446 235 M N -0.422 119.197 119.600 0.033 0.000 2.113 235 M HA -0.235 4.248 4.480 0.006 0.000 0.255 235 M C 2.198 178.480 176.300 -0.030 0.000 1.073 235 M CA 2.311 57.644 55.300 0.054 0.000 1.091 235 M CB -0.286 32.383 32.600 0.116 0.000 1.309 235 M HN 0.231 nan 8.290 nan 0.000 0.407 236 V N -4.536 115.304 119.914 -0.123 0.000 3.541 236 V HA -0.031 4.093 4.120 0.006 0.000 0.267 236 V C 1.265 177.219 176.094 -0.234 0.000 1.213 236 V CA 0.692 62.893 62.300 -0.165 0.000 1.149 236 V CB -0.505 31.200 31.823 -0.197 0.000 0.822 236 V HN 0.572 nan 8.190 nan 0.000 0.462 237 C N 0.955 120.067 119.300 -0.314 0.000 3.336 237 C HA 0.714 5.177 4.460 0.006 0.000 0.291 237 C C 2.053 176.948 174.990 -0.158 0.000 1.363 237 C CA 0.231 59.050 59.018 -0.331 0.000 1.737 237 C CB -0.466 26.848 27.740 -0.711 0.000 2.274 237 C HN 0.918 nan 8.230 nan 0.000 0.663 238 G N 1.325 110.058 108.800 -0.111 0.000 2.179 238 G HA2 -0.182 3.782 3.960 0.006 0.000 0.260 238 G HA3 -0.182 3.782 3.960 0.006 0.000 0.260 238 G C -0.362 174.497 174.900 -0.068 0.000 0.977 238 G CA 0.835 45.888 45.100 -0.077 0.000 0.641 238 G HN 0.509 nan 8.290 nan 0.000 0.533 239 D N -0.984 119.397 120.400 -0.031 0.000 2.710 239 D HA 0.417 5.061 4.640 0.006 0.000 0.276 239 D C 0.272 176.610 176.300 0.064 0.000 1.267 239 D CA -0.075 53.924 54.000 -0.002 0.000 0.772 239 D CB 0.906 41.708 40.800 0.004 0.000 1.299 239 D HN 0.710 nan 8.370 nan 0.000 0.421 240 I N -0.808 119.745 120.570 -0.029 0.000 2.662 240 I HA 0.479 4.652 4.170 0.006 0.000 0.291 240 I C -1.475 174.398 176.117 -0.407 0.000 1.046 240 I CA -1.392 59.794 61.300 -0.190 0.000 1.361 240 I CB 1.263 39.104 38.000 -0.265 0.000 1.429 240 I HN 0.162 nan 8.210 nan 0.000 0.558 241 P HA 0.018 nan 4.420 nan 0.000 0.218 241 P C -0.108 176.671 177.300 -0.868 0.000 1.152 241 P CA 1.246 63.453 63.100 -1.490 0.000 0.826 241 P CB 0.089 30.377 31.700 -2.354 0.000 0.790 242 F N -0.458 119.292 119.950 -0.334 0.000 2.520 242 F HA 0.386 4.916 4.527 0.006 0.000 0.322 242 F C 1.458 177.140 175.800 -0.198 0.000 1.103 242 F CA -1.031 56.843 58.000 -0.210 0.000 0.926 242 F CB 1.342 40.270 39.000 -0.120 0.000 1.154 242 F HN -0.294 nan 8.300 nan 0.000 0.453 243 E N 0.570 120.728 120.200 -0.071 0.000 2.290 243 E HA 0.076 4.430 4.350 0.006 0.000 0.199 243 E C -0.232 176.174 176.600 -0.324 0.000 0.912 243 E CA 0.554 56.777 56.400 -0.294 0.000 0.924 243 E CB 0.278 29.640 29.700 -0.563 0.000 0.901 243 E HN 0.711 nan 8.360 nan 0.000 0.487 244 H N -0.222 118.896 119.070 0.079 0.000 2.670 244 H HA 0.177 4.736 4.556 0.006 0.000 0.361 244 H C 0.211 175.543 175.328 0.007 0.000 1.169 244 H CA -0.780 55.293 56.048 0.041 0.000 1.198 244 H CB 1.329 31.103 29.762 0.020 0.000 1.700 244 H HN -0.238 nan 8.280 nan 0.000 0.542 245 D N 0.981 121.460 120.400 0.133 0.000 2.172 245 D HA -0.165 4.478 4.640 0.006 0.000 0.196 245 D C 1.250 177.525 176.300 -0.042 0.000 0.999 245 D CA 1.528 55.542 54.000 0.024 0.000 0.856 245 D CB 0.067 40.872 40.800 0.010 0.000 0.934 245 D HN 0.609 nan 8.370 nan 0.000 0.453 246 E N 0.281 120.473 120.200 -0.014 0.000 2.158 246 E HA -0.057 4.296 4.350 0.006 0.000 0.191 246 E C 1.942 178.471 176.600 -0.118 0.000 0.982 246 E CA 0.587 56.950 56.400 -0.060 0.000 0.823 246 E CB -0.030 29.652 29.700 -0.029 0.000 0.766 246 E HN 0.420 nan 8.360 nan 0.000 0.468 247 E N 0.607 120.740 120.200 -0.111 0.000 2.072 247 E HA -0.144 4.210 4.350 0.006 0.000 0.191 247 E C 2.122 178.284 176.600 -0.730 0.000 0.985 247 E CA 0.832 57.083 56.400 -0.248 0.000 0.801 247 E CB -0.192 29.485 29.700 -0.039 0.000 0.750 247 E HN 0.288 nan 8.360 nan 0.000 0.452 248 I N 1.390 121.617 120.570 -0.572 0.000 2.099 248 I HA -0.305 3.868 4.170 0.006 0.000 0.239 248 I C 2.527 178.413 176.117 -0.384 0.000 1.066 248 I CA 1.343 62.317 61.300 -0.543 0.000 1.324 248 I CB -0.352 37.542 38.000 -0.176 0.000 1.037 248 I HN 0.038 nan 8.210 nan 0.000 0.401 249 I N 0.204 120.611 120.570 -0.271 0.000 2.264 249 I HA -0.298 3.875 4.170 0.006 0.000 0.248 249 I C 2.751 178.768 176.117 -0.165 0.000 1.111 249 I CA 1.334 62.506 61.300 -0.214 0.000 1.382 249 I CB -0.391 37.502 38.000 -0.177 0.000 1.060 249 I HN 0.174 nan 8.210 nan 0.000 0.418 250 R N 1.206 121.597 120.500 -0.181 0.000 2.092 250 R HA -0.073 4.271 4.340 0.006 0.000 0.231 250 R C 1.574 177.818 176.300 -0.093 0.000 1.119 250 R CA 1.238 57.267 56.100 -0.118 0.000 0.970 250 R CB -0.281 29.958 30.300 -0.101 0.000 0.864 250 R HN 0.400 nan 8.270 nan 0.000 0.440 251 G N 0.662 109.335 108.800 -0.211 0.000 2.225 251 G HA2 -0.356 3.607 3.960 0.006 0.000 0.267 251 G HA3 -0.356 3.607 3.960 0.006 0.000 0.267 251 G C -0.292 174.678 174.900 0.118 0.000 1.024 251 G CA 0.764 45.843 45.100 -0.034 0.000 0.784 251 G HN 0.473 nan 8.290 nan 0.000 0.507 252 Q N -0.533 119.325 119.800 0.097 0.000 2.257 252 Q HA 0.591 4.934 4.340 0.006 0.000 0.255 252 Q C -0.135 176.006 176.000 0.235 0.000 0.920 252 Q CA -0.581 55.313 55.803 0.151 0.000 0.927 252 Q CB 1.652 30.453 28.738 0.104 0.000 1.229 252 Q HN 0.262 nan 8.270 nan 0.000 0.433 253 V N 5.715 125.709 119.914 0.134 0.000 2.311 253 V HA 0.316 4.440 4.120 0.006 0.000 0.275 253 V C -0.683 175.398 176.094 -0.022 0.000 1.022 253 V CA -0.650 61.618 62.300 -0.053 0.000 0.830 253 V CB 0.251 31.967 31.823 -0.178 0.000 1.012 253 V HN 0.716 nan 8.190 nan 0.000 0.452 254 F N 5.911 125.768 119.950 -0.155 0.000 2.404 254 F HA 0.650 5.181 4.527 0.006 0.000 0.345 254 F C -0.457 175.267 175.800 -0.127 0.000 1.110 254 F CA -0.838 57.127 58.000 -0.058 0.000 1.130 254 F CB 0.718 39.716 39.000 -0.003 0.000 1.129 254 F HN 0.358 nan 8.300 nan 0.000 0.500 255 F N 6.329 125.823 119.950 -0.760 0.000 2.411 255 F HA 0.355 4.885 4.527 0.006 0.000 0.355 255 F C 1.247 176.436 175.800 -1.019 0.000 1.117 255 F CA -0.308 57.285 58.000 -0.678 0.000 1.139 255 F CB 1.218 39.942 39.000 -0.461 0.000 1.120 255 F HN 0.535 nan 8.300 nan 0.000 0.493 256 R N 0.917 121.231 120.500 -0.310 0.000 2.290 256 R HA 0.249 4.592 4.340 0.006 0.000 0.197 256 R C -0.211 176.061 176.300 -0.047 0.000 0.913 256 R CA 0.113 56.176 56.100 -0.061 0.000 1.040 256 R CB 0.240 30.636 30.300 0.159 0.000 0.992 256 R HN 0.484 nan 8.270 nan 0.000 0.500 257 Q N 0.940 120.686 119.800 -0.091 0.000 2.458 257 Q HA 0.320 4.664 4.340 0.006 0.000 0.282 257 Q C -0.859 175.071 176.000 -0.117 0.000 1.106 257 Q CA -1.232 54.519 55.803 -0.087 0.000 0.814 257 Q CB 1.917 30.595 28.738 -0.100 0.000 1.425 257 Q HN -0.072 nan 8.270 nan 0.000 0.437 258 R N 1.336 121.773 120.500 -0.104 0.000 2.458 258 R HA 0.201 4.545 4.340 0.006 0.000 0.303 258 R C -1.241 174.958 176.300 -0.168 0.000 1.013 258 R CA 0.317 56.342 56.100 -0.125 0.000 1.026 258 R CB -0.548 29.701 30.300 -0.085 0.000 0.948 258 R HN 0.382 nan 8.270 nan 0.000 0.417 259 V N 3.604 123.362 119.914 -0.260 0.000 2.808 259 V HA 0.204 4.327 4.120 0.006 0.000 0.308 259 V C 0.064 175.961 176.094 -0.328 0.000 1.099 259 V CA -1.022 61.079 62.300 -0.331 0.000 0.920 259 V CB 2.109 33.597 31.823 -0.559 0.000 1.014 259 V HN 0.909 nan 8.190 nan 0.000 0.425 260 S N 2.641 118.214 115.700 -0.212 0.000 2.573 260 S HA 0.100 4.573 4.470 0.006 0.000 0.277 260 S C 1.296 175.775 174.600 -0.201 0.000 1.346 260 S CA 0.336 58.457 58.200 -0.133 0.000 1.034 260 S CB 1.089 64.299 63.200 0.017 0.000 0.879 260 S HN 0.701 nan 8.310 nan 0.000 0.528 261 S N 1.341 116.965 115.700 -0.127 0.000 2.400 261 S HA -0.126 4.347 4.470 0.006 0.000 0.232 261 S C 1.815 176.377 174.600 -0.063 0.000 1.025 261 S CA 1.505 59.635 58.200 -0.117 0.000 0.993 261 S CB -0.484 62.677 63.200 -0.063 0.000 0.808 261 S HN 0.827 nan 8.310 nan 0.000 0.478 262 E N -0.333 119.873 120.200 0.011 0.000 2.107 262 E HA -0.116 4.238 4.350 0.006 0.000 0.191 262 E C 2.304 178.897 176.600 -0.012 0.000 0.982 262 E CA 0.796 57.289 56.400 0.155 0.000 0.809 262 E CB -0.288 29.602 29.700 0.317 0.000 0.756 262 E HN 0.520 nan 8.360 nan 0.000 0.459 263 C N 1.492 120.517 119.300 -0.459 0.000 2.453 263 C HA -0.133 4.330 4.460 0.006 0.000 0.277 263 C C 2.700 177.333 174.990 -0.595 0.000 1.262 263 C CA 0.995 59.388 59.018 -1.041 0.000 1.718 263 C CB -0.718 26.308 27.740 -1.191 0.000 2.031 263 C HN 0.414 nan 8.230 nan 0.000 0.480 264 Q N -0.891 118.618 119.800 -0.484 0.000 2.152 264 Q HA -0.291 4.053 4.340 0.006 0.000 0.206 264 Q C 1.929 177.878 176.000 -0.085 0.000 0.985 264 Q CA 2.405 57.989 55.803 -0.364 0.000 0.863 264 Q CB -0.422 27.986 28.738 -0.550 0.000 0.904 264 Q HN 0.906 nan 8.270 nan 0.000 0.422 265 H N 0.391 119.396 119.070 -0.108 0.000 2.293 265 H HA -0.153 4.407 4.556 0.006 0.000 0.300 265 H C 1.929 177.294 175.328 0.062 0.000 1.082 265 H CA 1.541 57.605 56.048 0.027 0.000 1.308 265 H CB -0.133 29.707 29.762 0.129 0.000 1.375 265 H HN 0.179 nan 8.280 nan 0.000 0.495 266 L N 0.433 121.619 121.223 -0.061 0.000 2.012 266 L HA -0.112 4.231 4.340 0.006 0.000 0.210 266 L C 2.262 179.045 176.870 -0.144 0.000 1.073 266 L CA 1.635 56.345 54.840 -0.216 0.000 0.748 266 L CB -0.859 40.816 42.059 -0.640 0.000 0.891 266 L HN 0.500 nan 8.230 nan 0.000 0.431 267 I N -0.704 119.744 120.570 -0.203 0.000 2.208 267 I HA -0.330 3.844 4.170 0.006 0.000 0.245 267 I C 2.618 178.687 176.117 -0.080 0.000 1.097 267 I CA 1.441 62.651 61.300 -0.150 0.000 1.363 267 I CB -0.236 37.739 38.000 -0.041 0.000 1.051 267 I HN 0.259 nan 8.210 nan 0.000 0.413 268 R N -0.913 119.574 120.500 -0.022 0.000 2.115 268 R HA -0.181 4.162 4.340 0.006 0.000 0.226 268 R C 2.075 178.411 176.300 0.061 0.000 1.100 268 R CA 1.085 57.188 56.100 0.005 0.000 0.980 268 R CB -0.373 29.943 30.300 0.025 0.000 0.875 268 R HN 0.409 nan 8.270 nan 0.000 0.445 269 W N 1.172 122.345 121.300 -0.212 0.000 2.354 269 W HA -0.207 4.457 4.660 0.006 0.000 0.315 269 W C 1.868 178.355 176.519 -0.052 0.000 1.206 269 W CA 0.382 57.635 57.345 -0.153 0.000 1.290 269 W CB -0.888 28.455 29.460 -0.195 0.000 1.152 269 W HN 0.016 nan 8.180 nan 0.000 0.489 270 C N 0.121 119.432 119.300 0.017 0.000 2.410 270 C HA -0.127 4.337 4.460 0.006 0.000 0.281 270 C C 2.339 177.292 174.990 -0.061 0.000 1.318 270 C CA 0.793 59.767 59.018 -0.073 0.000 1.776 270 C CB -1.511 26.174 27.740 -0.091 0.000 1.942 270 C HN 0.143 nan 8.230 nan 0.000 0.508 271 L N 0.702 121.852 121.223 -0.121 0.000 2.791 271 L HA 0.286 4.629 4.340 0.006 0.000 0.239 271 L C 1.148 178.120 176.870 0.171 0.000 1.203 271 L CA -0.446 54.232 54.840 -0.270 0.000 1.002 271 L CB -0.691 41.030 42.059 -0.565 0.000 1.295 271 L HN 0.118 nan 8.230 nan 0.000 0.504 272 A N 0.359 123.322 122.820 0.240 0.000 2.584 272 A HA 0.018 4.342 4.320 0.006 0.000 0.239 272 A C 1.372 179.171 177.584 0.358 0.000 1.043 272 A CA 0.177 52.381 52.037 0.278 0.000 0.756 272 A CB 0.274 19.439 19.000 0.275 0.000 0.963 272 A HN 0.423 nan 8.150 nan 0.000 0.511 273 L N 2.001 123.386 121.223 0.270 0.000 2.056 273 L HA -0.092 4.252 4.340 0.006 0.000 0.207 273 L C 1.451 178.400 176.870 0.131 0.000 1.078 273 L CA 1.136 56.092 54.840 0.192 0.000 0.749 273 L CB -0.284 41.846 42.059 0.119 0.000 0.901 273 L HN 0.692 nan 8.230 nan 0.000 0.433 274 R N 0.337 120.919 120.500 0.138 0.000 2.347 274 R HA 0.072 4.416 4.340 0.006 0.000 0.304 274 R C -1.555 174.830 176.300 0.141 0.000 1.072 274 R CA -1.517 54.658 56.100 0.125 0.000 0.980 274 R CB 0.432 30.800 30.300 0.113 0.000 0.986 274 R HN -0.052 nan 8.270 nan 0.000 0.448 275 P HA -0.240 nan 4.420 nan 0.000 0.216 275 P C 1.230 178.598 177.300 0.113 0.000 1.153 275 P CA 1.511 64.691 63.100 0.135 0.000 0.858 275 P CB 0.192 31.979 31.700 0.146 0.000 0.789 276 S N -1.672 114.088 115.700 0.100 0.000 2.481 276 S HA -0.091 4.383 4.470 0.006 0.000 0.231 276 S C 1.389 176.060 174.600 0.118 0.000 0.996 276 S CA 0.860 59.108 58.200 0.081 0.000 0.942 276 S CB -1.049 62.189 63.200 0.062 0.000 0.768 276 S HN 0.049 nan 8.310 nan 0.000 0.520 277 D N 1.546 122.037 120.400 0.152 0.000 2.363 277 D HA 0.124 4.768 4.640 0.006 0.000 0.226 277 D C 0.597 177.075 176.300 0.297 0.000 1.020 277 D CA 0.347 54.481 54.000 0.224 0.000 0.892 277 D CB -0.048 40.880 40.800 0.212 0.000 0.900 277 D HN 0.517 nan 8.370 nan 0.000 0.531 278 R N 1.134 121.723 120.500 0.148 0.000 2.500 278 R HA 0.316 4.660 4.340 0.006 0.000 0.277 278 R C -2.168 173.987 176.300 -0.242 0.000 1.026 278 R CA -1.437 54.651 56.100 -0.020 0.000 1.058 278 R CB 0.774 31.080 30.300 0.010 0.000 1.078 278 R HN -0.016 nan 8.270 nan 0.000 0.509 279 P HA 0.024 nan 4.420 nan 0.000 0.274 279 P C -0.525 176.514 177.300 -0.436 0.000 1.237 279 P CA -0.324 62.273 63.100 -0.838 0.000 0.793 279 P CB 0.808 31.606 31.700 -1.502 0.000 0.977 280 T N -1.475 112.883 114.554 -0.327 0.000 2.816 280 T HA 0.218 4.571 4.350 0.006 0.000 0.282 280 T C 1.219 175.774 174.700 -0.242 0.000 0.993 280 T CA -0.326 61.584 62.100 -0.316 0.000 0.994 280 T CB -0.049 68.716 68.868 -0.173 0.000 1.025 280 T HN 0.088 nan 8.240 nan 0.000 0.529 281 F N 0.247 120.132 119.950 -0.109 0.000 2.091 281 F HA -0.015 4.515 4.527 0.006 0.000 0.299 281 F C 2.648 178.386 175.800 -0.104 0.000 1.103 281 F CA 1.561 59.477 58.000 -0.140 0.000 1.228 281 F CB -0.988 37.904 39.000 -0.180 0.000 0.984 281 F HN 0.831 nan 8.300 nan 0.000 0.477 282 E N 0.332 120.595 120.200 0.105 0.000 2.077 282 E HA -0.232 4.121 4.350 0.006 0.000 0.193 282 E C 1.981 178.641 176.600 0.100 0.000 0.989 282 E CA 1.531 57.981 56.400 0.083 0.000 0.800 282 E CB -0.130 29.612 29.700 0.070 0.000 0.746 282 E HN 0.514 nan 8.360 nan 0.000 0.452 283 E N 0.068 120.300 120.200 0.054 0.000 2.150 283 E HA -0.131 4.222 4.350 0.006 0.000 0.193 283 E C 2.108 178.779 176.600 0.118 0.000 0.985 283 E CA 0.788 57.241 56.400 0.088 0.000 0.814 283 E CB 0.050 29.730 29.700 -0.034 0.000 0.752 283 E HN 0.394 nan 8.360 nan 0.000 0.466 284 I N 0.932 121.533 120.570 0.051 0.000 2.233 284 I HA -0.264 3.910 4.170 0.006 0.000 0.243 284 I C 2.264 178.572 176.117 0.319 0.000 1.093 284 I CA 1.129 62.530 61.300 0.167 0.000 1.380 284 I CB -0.203 37.889 38.000 0.153 0.000 1.067 284 I HN 0.082 nan 8.210 nan 0.000 0.413 285 Q N 0.485 120.419 119.800 0.223 0.000 2.437 285 Q HA -0.101 4.242 4.340 0.006 0.000 0.210 285 Q C 1.179 177.421 176.000 0.403 0.000 0.972 285 Q CA 0.737 56.715 55.803 0.292 0.000 0.903 285 Q CB -0.043 28.676 28.738 -0.031 0.000 0.967 285 Q HN 0.511 nan 8.270 nan 0.000 0.486 286 N N -0.197 118.696 118.700 0.320 0.000 2.280 286 N HA -0.036 4.707 4.740 0.006 0.000 0.192 286 N C -0.162 175.536 175.510 0.313 0.000 1.109 286 N CA 0.127 53.348 53.050 0.285 0.000 0.855 286 N CB 0.095 38.711 38.487 0.216 0.000 0.974 286 N HN 0.296 nan 8.380 nan 0.000 0.482 287 H N 2.410 121.681 119.070 0.335 0.000 3.064 287 H HA 0.000 4.560 4.556 0.006 0.000 0.329 287 H C -1.242 174.265 175.328 0.298 0.000 1.020 287 H CA -0.625 55.649 56.048 0.377 0.000 1.402 287 H CB 1.124 31.170 29.762 0.473 0.000 1.379 287 H HN -0.035 nan 8.280 nan 0.000 0.594 288 P HA -0.200 nan 4.420 nan 0.000 0.217 288 P C 1.008 178.464 177.300 0.261 0.000 1.148 288 P CA 1.374 64.499 63.100 0.041 0.000 0.828 288 P CB -0.123 31.526 31.700 -0.086 0.000 0.783 289 W N -0.740 120.811 121.300 0.419 0.000 2.595 289 W HA 0.032 4.696 4.660 0.006 0.000 0.257 289 W C 1.573 178.230 176.519 0.231 0.000 1.267 289 W CA 0.936 58.462 57.345 0.303 0.000 1.300 289 W CB -0.336 29.302 29.460 0.296 0.000 1.120 289 W HN -0.210 nan 8.180 nan 0.000 0.618 290 M N 0.856 120.667 119.600 0.352 0.000 2.495 290 M HA 0.067 4.550 4.480 0.006 0.000 0.237 290 M C 0.280 176.565 176.300 -0.026 0.000 1.131 290 M CA 0.604 56.024 55.300 0.200 0.000 1.032 290 M CB -0.762 32.157 32.600 0.533 0.000 1.513 290 M HN -0.210 nan 8.290 nan 0.000 0.488 291 Q N 1.183 120.942 119.800 -0.068 0.000 2.340 291 Q HA 0.093 4.436 4.340 0.006 0.000 0.249 291 Q C 0.128 175.992 176.000 -0.228 0.000 0.957 291 Q CA 0.541 56.266 55.803 -0.129 0.000 0.882 291 Q CB 0.405 29.109 28.738 -0.057 0.000 1.235 291 Q HN 0.315 nan 8.270 nan 0.000 0.439 292 D N -0.568 119.691 120.400 -0.236 0.000 2.746 292 D HA -0.169 4.474 4.640 0.006 0.000 0.236 292 D C -0.260 175.875 176.300 -0.276 0.000 1.129 292 D CA 0.317 54.185 54.000 -0.220 0.000 0.691 292 D CB -1.495 39.211 40.800 -0.158 0.000 1.077 292 D HN 0.284 nan 8.370 nan 0.000 0.432 293 V N 0.417 120.091 119.914 -0.401 0.000 2.843 293 V HA 0.086 4.210 4.120 0.006 0.000 0.305 293 V C 0.999 176.924 176.094 -0.282 0.000 1.065 293 V CA -0.196 61.855 62.300 -0.415 0.000 1.116 293 V CB 0.897 32.287 31.823 -0.722 0.000 0.968 293 V HN 0.168 nan 8.190 nan 0.000 0.487 294 L N 6.154 127.266 121.223 -0.185 0.000 2.452 294 L HA 0.312 4.656 4.340 0.006 0.000 0.267 294 L C 0.276 177.097 176.870 -0.081 0.000 1.188 294 L CA -0.312 54.467 54.840 -0.102 0.000 0.821 294 L CB 0.483 42.519 42.059 -0.038 0.000 1.102 294 L HN 0.487 nan 8.230 nan 0.000 0.470 295 L N 2.400 123.598 121.223 -0.042 0.000 2.464 295 L HA 0.111 4.455 4.340 0.006 0.000 0.264 295 L C -1.367 175.526 176.870 0.038 0.000 1.199 295 L CA -1.469 53.369 54.840 -0.003 0.000 0.818 295 L CB 0.319 42.378 42.059 -0.000 0.000 1.102 295 L HN 0.403 nan 8.230 nan 0.000 0.473 296 P HA -0.199 nan 4.420 nan 0.000 0.215 296 P C 1.179 178.518 177.300 0.064 0.000 1.153 296 P CA 0.866 64.011 63.100 0.075 0.000 0.853 296 P CB 0.209 31.943 31.700 0.058 0.000 0.788 297 Q N 0.497 120.322 119.800 0.042 0.000 2.002 297 Q HA -0.203 4.140 4.340 0.006 0.000 0.204 297 Q C 2.028 178.051 176.000 0.038 0.000 0.988 297 Q CA 1.879 57.702 55.803 0.033 0.000 0.843 297 Q CB -1.089 27.660 28.738 0.019 0.000 0.908 297 Q HN 0.321 nan 8.270 nan 0.000 0.420 298 E N -1.010 119.208 120.200 0.030 0.000 2.130 298 E HA -0.198 4.156 4.350 0.006 0.000 0.196 298 E C 1.849 178.486 176.600 0.062 0.000 0.998 298 E CA 1.618 58.036 56.400 0.029 0.000 0.806 298 E CB -0.140 29.567 29.700 0.012 0.000 0.738 298 E HN 0.402 nan 8.360 nan 0.000 0.459 299 T N 0.681 115.289 114.554 0.089 0.000 2.777 299 T HA -0.122 4.232 4.350 0.006 0.000 0.266 299 T C 1.999 176.805 174.700 0.177 0.000 1.040 299 T CA 1.219 63.408 62.100 0.149 0.000 1.141 299 T CB -0.150 68.808 68.868 0.151 0.000 0.868 299 T HN 0.278 nan 8.240 nan 0.000 0.444 300 A N 1.280 124.180 122.820 0.133 0.000 1.929 300 A HA -0.023 4.300 4.320 0.006 0.000 0.216 300 A C 2.188 179.831 177.584 0.099 0.000 1.176 300 A CA 1.380 53.496 52.037 0.132 0.000 0.628 300 A CB -0.508 18.548 19.000 0.094 0.000 0.816 300 A HN 0.500 nan 8.150 nan 0.000 0.444 301 E N -0.217 120.018 120.200 0.058 0.000 2.049 301 E HA -0.189 4.164 4.350 0.006 0.000 0.198 301 E C 1.777 178.382 176.600 0.008 0.000 1.007 301 E CA 1.717 58.131 56.400 0.022 0.000 0.809 301 E CB -0.231 29.473 29.700 0.007 0.000 0.749 301 E HN 0.711 nan 8.360 nan 0.000 0.450 302 I N -0.647 119.918 120.570 -0.008 0.000 2.584 302 I HA -0.154 4.020 4.170 0.006 0.000 0.255 302 I C 1.861 177.816 176.117 -0.270 0.000 1.145 302 I CA 0.841 62.052 61.300 -0.148 0.000 1.462 302 I CB 0.010 37.898 38.000 -0.186 0.000 1.102 302 I HN 0.189 nan 8.210 nan 0.000 0.433 303 H N -1.090 118.017 119.070 0.060 0.000 3.255 303 H HA 0.280 4.839 4.556 0.006 0.000 0.256 303 H C 0.989 176.417 175.328 0.168 0.000 1.049 303 H CA 0.174 56.272 56.048 0.083 0.000 1.202 303 H CB 1.372 31.156 29.762 0.037 0.000 1.497 303 H HN 0.113 nan 8.280 nan 0.000 0.503 304 L N 1.373 122.772 121.223 0.294 0.000 2.808 304 L HA 0.075 4.419 4.340 0.006 0.000 0.246 304 L C 0.873 177.949 176.870 0.345 0.000 1.153 304 L CA 0.361 55.396 54.840 0.326 0.000 0.956 304 L CB -0.983 41.248 42.059 0.287 0.000 1.270 304 L HN 0.461 nan 8.230 nan 0.000 0.528 305 H N -1.730 117.393 119.070 0.087 0.000 2.820 305 H HA -0.174 4.386 4.556 0.006 0.000 0.295 305 H C 0.276 175.631 175.328 0.046 0.000 1.187 305 H CA 0.623 56.700 56.048 0.048 0.000 1.144 305 H CB -1.783 28.003 29.762 0.041 0.000 1.354 305 H HN 0.222 nan 8.280 nan 0.000 0.395 306 S N 0.000 115.645 115.700 -0.091 0.000 2.498 306 S HA 0.000 4.474 4.470 0.006 0.000 0.327 306 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 306 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517