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 2bik_1_B 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 EHDEEIIGGQ VFFRQRVSXE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 0.000 177.207 177.300 -0.156 0.000 1.155 33 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 33 P CB 0.000 31.671 31.700 -0.048 0.000 0.726 34 L N 0.593 121.563 121.223 -0.423 0.000 2.044 34 L HA -0.131 4.212 4.340 0.005 0.000 0.205 34 L C 1.456 178.188 176.870 -0.231 0.000 1.075 34 L CA 1.749 56.169 54.840 -0.700 0.000 0.747 34 L CB 0.162 41.692 42.059 -0.880 0.000 0.903 34 L HN 0.535 nan 8.230 nan 0.000 0.435 35 E N -0.380 119.722 120.200 -0.163 0.000 2.274 35 E HA -0.136 4.217 4.350 0.005 0.000 0.194 35 E C 2.125 178.689 176.600 -0.060 0.000 0.996 35 E CA 1.120 57.471 56.400 -0.083 0.000 0.840 35 E CB -0.014 29.642 29.700 -0.075 0.000 0.772 35 E HN 0.561 nan 8.360 nan 0.000 0.491 36 S N -0.355 115.300 115.700 -0.075 0.000 2.470 36 S HA -0.058 4.415 4.470 0.005 0.000 0.225 36 S C 1.932 176.467 174.600 -0.108 0.000 1.006 36 S CA 0.384 58.541 58.200 -0.072 0.000 0.934 36 S CB 0.141 63.304 63.200 -0.061 0.000 0.778 36 S HN 0.152 nan 8.310 nan 0.000 0.517 37 Q N -0.608 119.100 119.800 -0.154 0.000 2.391 37 Q HA 0.278 4.621 4.340 0.005 0.000 0.211 37 Q C -0.912 174.700 176.000 -0.647 0.000 0.908 37 Q CA 0.307 55.893 55.803 -0.361 0.000 0.920 37 Q CB 0.409 28.941 28.738 -0.343 0.000 1.056 37 Q HN 0.683 nan 8.270 nan 0.000 0.523 38 Y N -0.038 120.243 120.300 -0.031 0.000 2.442 38 Y HA 0.294 4.847 4.550 0.005 0.000 0.344 38 Y C -0.713 175.175 175.900 -0.020 0.000 0.976 38 Y CA -0.999 57.095 58.100 -0.011 0.000 1.040 38 Y CB 1.709 40.167 38.460 -0.004 0.000 1.228 38 Y HN -0.140 nan 8.280 nan 0.000 0.451 39 Q N 3.682 123.562 119.800 0.133 0.000 2.349 39 Q HA 0.493 4.836 4.340 0.005 0.000 0.254 39 Q C -0.850 175.207 176.000 0.096 0.000 0.980 39 Q CA -0.837 55.014 55.803 0.080 0.000 0.924 39 Q CB 1.041 29.811 28.738 0.054 0.000 1.209 39 Q HN 0.692 nan 8.270 nan 0.000 0.445 40 V N 1.958 121.908 119.914 0.059 0.000 2.583 40 V HA 0.820 4.943 4.120 0.005 0.000 0.287 40 V C 0.336 176.468 176.094 0.063 0.000 1.051 40 V CA 0.160 62.489 62.300 0.047 0.000 1.010 40 V CB 0.963 32.756 31.823 -0.051 0.000 0.988 40 V HN 0.764 nan 8.190 nan 0.000 0.478 41 G N 3.995 112.864 108.800 0.115 0.000 3.119 41 G HA2 0.756 4.719 3.960 0.005 0.000 0.206 41 G HA3 0.756 4.719 3.960 0.005 0.000 0.206 41 G C -2.750 172.266 174.900 0.193 0.000 1.313 41 G CA -1.302 43.872 45.100 0.125 0.000 1.010 41 G HN 0.757 nan 8.290 nan 0.000 0.578 42 P HA 0.236 nan 4.420 nan 0.000 0.272 42 P C -0.385 177.026 177.300 0.185 0.000 1.240 42 P CA -0.569 62.633 63.100 0.169 0.000 0.791 42 P CB 0.947 32.703 31.700 0.094 0.000 0.978 43 L N 1.580 122.847 121.223 0.074 0.000 2.499 43 L HA -0.001 4.342 4.340 0.005 0.000 0.273 43 L C 1.133 177.941 176.870 -0.105 0.000 1.195 43 L CA 0.578 55.268 54.840 -0.251 0.000 0.882 43 L CB -0.453 41.411 42.059 -0.325 0.000 1.133 43 L HN 0.319 nan 8.230 nan 0.000 0.483 44 L N 4.232 125.393 121.223 -0.103 0.000 2.221 44 L HA 0.414 4.757 4.340 0.005 0.000 0.202 44 L C 1.050 177.918 176.870 -0.003 0.000 1.074 44 L CA 0.622 55.451 54.840 -0.019 0.000 0.795 44 L CB -0.315 41.750 42.059 0.011 0.000 0.960 44 L HN 0.860 nan 8.230 nan 0.000 0.458 45 G N -1.274 107.526 108.800 0.000 0.000 2.356 45 G HA2 0.441 4.404 3.960 0.005 0.000 0.294 45 G HA3 0.441 4.404 3.960 0.005 0.000 0.294 45 G C -1.675 173.291 174.900 0.110 0.000 1.423 45 G CA 0.154 45.303 45.100 0.082 0.000 0.806 45 G HN 0.043 nan 8.290 nan 0.000 0.527 46 S N -1.544 114.174 115.700 0.029 0.000 2.570 46 S HA 0.995 5.468 4.470 0.005 0.000 0.270 46 S C 0.064 174.301 174.600 -0.604 0.000 1.149 46 S CA 0.495 58.504 58.200 -0.319 0.000 0.837 46 S CB 1.836 64.895 63.200 -0.235 0.000 1.124 46 S HN 2.665 nan 8.310 nan 0.000 0.465 47 G N 0.271 108.442 108.800 -1.049 0.000 2.441 47 G HA2 0.461 4.424 3.960 0.005 0.000 0.225 47 G HA3 0.461 4.424 3.960 0.005 0.000 0.225 47 G C 0.606 175.096 174.900 -0.684 0.000 1.200 47 G CA 0.132 44.779 45.100 -0.754 0.000 0.947 47 G HN 1.520 nan 8.290 nan 0.000 0.484 48 G N -0.010 108.550 108.800 -0.400 0.000 2.498 48 G HA2 0.142 4.105 3.960 0.005 0.000 0.219 48 G HA3 0.142 4.105 3.960 0.005 0.000 0.219 48 G C 1.375 176.173 174.900 -0.169 0.000 1.119 48 G CA 1.736 46.710 45.100 -0.210 0.000 0.766 48 G HN 0.927 nan 8.290 nan 0.000 0.552 49 F N -0.178 119.732 119.950 -0.066 0.000 2.773 49 F HA 0.507 5.037 4.527 0.006 0.000 0.304 49 F C 1.208 176.990 175.800 -0.030 0.000 1.129 49 F CA -0.588 57.375 58.000 -0.061 0.000 1.378 49 F CB -0.286 38.677 39.000 -0.061 0.000 1.095 49 F HN 0.334 nan 8.300 nan 0.000 0.565 50 G N 0.480 109.093 108.800 -0.311 0.000 2.482 50 G HA2 -0.054 3.909 3.960 0.005 0.000 0.214 50 G HA3 -0.054 3.909 3.960 0.005 0.000 0.214 50 G C -0.824 173.958 174.900 -0.197 0.000 1.271 50 G CA -0.441 44.577 45.100 -0.138 0.000 0.944 50 G HN 0.420 nan 8.290 nan 0.000 0.568 51 S N -0.584 115.137 115.700 0.034 0.000 2.519 51 S HA 0.656 5.129 4.470 0.005 0.000 0.309 51 S C -0.225 174.474 174.600 0.166 0.000 1.100 51 S CA -0.408 57.804 58.200 0.021 0.000 1.059 51 S CB 1.872 65.076 63.200 0.006 0.000 1.008 51 S HN 1.178 nan 8.310 nan 0.000 0.478 52 V N 4.259 124.226 119.914 0.088 0.000 2.409 52 V HA 0.465 4.588 4.120 0.005 0.000 0.291 52 V C -1.262 174.802 176.094 -0.049 0.000 1.020 52 V CA -0.652 61.734 62.300 0.143 0.000 0.848 52 V CB 0.673 32.601 31.823 0.175 0.000 0.990 52 V HN 0.834 nan 8.190 nan 0.000 0.430 53 Y N 1.643 122.031 120.300 0.146 0.000 2.420 53 Y HA 0.493 5.046 4.550 0.004 0.000 0.334 53 Y C 0.896 176.844 175.900 0.081 0.000 1.094 53 Y CA -0.343 57.821 58.100 0.106 0.000 1.126 53 Y CB 1.954 40.483 38.460 0.115 0.000 1.217 53 Y HN 0.588 nan 8.280 nan 0.000 0.462 54 S N 0.979 116.806 115.700 0.211 0.000 2.564 54 S HA 0.658 5.131 4.470 0.005 0.000 0.278 54 S C 0.084 174.781 174.600 0.161 0.000 1.333 54 S CA 0.091 58.380 58.200 0.149 0.000 1.048 54 S CB 0.013 63.280 63.200 0.113 0.000 0.900 54 S HN 0.945 nan 8.310 nan 0.000 0.505 55 G N 2.064 110.941 108.800 0.128 0.000 2.682 55 G HA2 0.650 4.612 3.960 0.005 0.000 0.290 55 G HA3 0.650 4.612 3.960 0.005 0.000 0.290 55 G C -1.453 173.530 174.900 0.138 0.000 1.425 55 G CA -0.615 44.565 45.100 0.132 0.000 0.807 55 G HN 1.014 nan 8.290 nan 0.000 0.482 56 I N -2.601 118.069 120.570 0.166 0.000 2.769 56 I HA 0.776 4.949 4.170 0.005 0.000 0.298 56 I C -0.334 175.921 176.117 0.229 0.000 1.128 56 I CA -1.359 60.040 61.300 0.165 0.000 1.031 56 I CB 2.374 40.434 38.000 0.100 0.000 1.235 56 I HN 0.533 nan 8.210 nan 0.000 0.423 57 R N 3.530 124.158 120.500 0.214 0.000 2.316 57 R HA 0.423 4.766 4.340 0.005 0.000 0.314 57 R C 0.227 176.507 176.300 -0.034 0.000 1.069 57 R CA -0.259 55.889 56.100 0.081 0.000 0.959 57 R CB 1.198 31.568 30.300 0.116 0.000 0.987 57 R HN 0.775 nan 8.270 nan 0.000 0.446 58 V N 3.190 123.024 119.914 -0.133 0.000 2.490 58 V HA -0.265 3.858 4.120 0.005 0.000 0.250 58 V C 2.222 178.276 176.094 -0.067 0.000 1.061 58 V CA 2.183 64.433 62.300 -0.084 0.000 1.064 58 V CB -0.435 31.324 31.823 -0.107 0.000 0.670 58 V HN 0.978 nan 8.190 nan 0.000 0.461 59 S N 1.720 117.366 115.700 -0.090 0.000 2.382 59 S HA -0.200 4.273 4.470 0.005 0.000 0.228 59 S C 1.258 175.843 174.600 -0.024 0.000 1.027 59 S CA 1.627 59.793 58.200 -0.056 0.000 0.991 59 S CB -0.279 62.883 63.200 -0.063 0.000 0.823 59 S HN 0.811 nan 8.310 nan 0.000 0.469 60 D N -0.875 119.519 120.400 -0.011 0.000 2.602 60 D HA 0.149 4.792 4.640 0.005 0.000 0.265 60 D C -0.265 176.048 176.300 0.022 0.000 1.454 60 D CA -0.433 53.572 54.000 0.009 0.000 0.795 60 D CB -1.257 39.553 40.800 0.017 0.000 1.140 60 D HN 0.184 nan 8.370 nan 0.000 0.486 61 N N 0.461 119.175 118.700 0.023 0.000 2.714 61 N HA -0.203 4.540 4.740 0.005 0.000 0.250 61 N C -0.310 175.233 175.510 0.056 0.000 1.117 61 N CA 0.286 53.359 53.050 0.038 0.000 0.719 61 N CB -1.368 37.137 38.487 0.031 0.000 1.081 61 N HN 0.390 nan 8.380 nan 0.000 0.557 62 L N 1.695 122.959 121.223 0.068 0.000 2.462 62 L HA 0.218 4.560 4.340 0.005 0.000 0.272 62 L C -1.833 175.098 176.870 0.103 0.000 1.166 62 L CA -0.735 54.156 54.840 0.084 0.000 0.880 62 L CB 0.263 42.381 42.059 0.099 0.000 1.142 62 L HN -0.084 nan 8.230 nan 0.000 0.473 63 P HA 0.199 nan 4.420 nan 0.000 0.271 63 P C -1.194 176.162 177.300 0.094 0.000 1.220 63 P CA -0.076 63.076 63.100 0.087 0.000 0.768 63 P CB 0.955 32.696 31.700 0.068 0.000 0.848 64 V N -0.096 119.877 119.914 0.099 0.000 3.160 64 V HA 0.959 5.082 4.120 0.005 0.000 0.310 64 V C -1.040 175.089 176.094 0.058 0.000 1.181 64 V CA -1.621 60.724 62.300 0.074 0.000 1.047 64 V CB 1.873 33.736 31.823 0.067 0.000 1.068 64 V HN 0.525 nan 8.190 nan 0.000 0.441 65 A N 2.289 125.131 122.820 0.036 0.000 2.331 65 A HA 0.900 5.223 4.320 0.005 0.000 0.320 65 A C -0.678 176.926 177.584 0.033 0.000 1.138 65 A CA -0.666 51.401 52.037 0.051 0.000 0.790 65 A CB 0.805 19.829 19.000 0.041 0.000 1.206 65 A HN 0.918 nan 8.150 nan 0.000 0.470 66 I N 2.895 123.519 120.570 0.089 0.000 2.359 66 I HA 0.309 4.482 4.170 0.005 0.000 0.284 66 I C 0.110 176.329 176.117 0.169 0.000 1.018 66 I CA -0.397 60.940 61.300 0.061 0.000 1.173 66 I CB 1.392 39.430 38.000 0.064 0.000 1.326 66 I HN 0.584 nan 8.210 nan 0.000 0.462 67 K N 7.014 127.456 120.400 0.070 0.000 2.235 67 K HA 0.422 4.745 4.320 0.005 0.000 0.266 67 K C -1.008 175.618 176.600 0.043 0.000 0.980 67 K CA -0.474 55.899 56.287 0.144 0.000 0.849 67 K CB 0.931 33.504 32.500 0.121 0.000 1.098 67 K HN 0.606 nan 8.250 nan 0.000 0.445 68 H N 2.068 121.253 119.070 0.192 0.000 2.469 68 H HA 0.384 4.943 4.556 0.005 0.000 0.342 68 H C -1.002 174.402 175.328 0.127 0.000 1.115 68 H CA -0.831 55.318 56.048 0.168 0.000 1.204 68 H CB 2.317 32.185 29.762 0.178 0.000 1.492 68 H HN 0.278 nan 8.280 nan 0.000 0.499 69 V N 3.448 123.498 119.914 0.227 0.000 2.733 69 V HA 0.136 4.259 4.120 0.005 0.000 0.306 69 V C -0.595 175.595 176.094 0.161 0.000 1.084 69 V CA -0.701 61.686 62.300 0.145 0.000 0.905 69 V CB 2.124 33.992 31.823 0.074 0.000 1.010 69 V HN 0.800 nan 8.190 nan 0.000 0.424 70 E N 4.515 124.785 120.200 0.117 0.000 2.360 70 E HA 0.166 4.519 4.350 0.005 0.000 0.269 70 E C 0.473 177.163 176.600 0.150 0.000 1.022 70 E CA -0.194 56.277 56.400 0.119 0.000 0.887 70 E CB 1.211 30.959 29.700 0.081 0.000 0.990 70 E HN 0.590 nan 8.360 nan 0.000 0.426 71 K N 1.986 122.512 120.400 0.210 0.000 2.063 71 K HA -0.186 4.136 4.320 0.005 0.000 0.208 71 K C 1.017 177.801 176.600 0.306 0.000 1.048 71 K CA 1.357 57.848 56.287 0.341 0.000 0.928 71 K CB 0.040 32.779 32.500 0.399 0.000 0.713 71 K HN 0.414 nan 8.250 nan 0.000 0.442 72 D N 0.249 120.768 120.400 0.199 0.000 2.309 72 D HA -0.102 4.541 4.640 0.005 0.000 0.212 72 D C 1.318 177.691 176.300 0.121 0.000 0.968 72 D CA 0.973 55.068 54.000 0.158 0.000 0.882 72 D CB 0.041 40.903 40.800 0.102 0.000 0.918 72 D HN 0.160 nan 8.370 nan 0.000 0.503 73 R N -0.303 120.251 120.500 0.089 0.000 2.334 73 R HA 0.273 4.616 4.340 0.005 0.000 0.216 73 R C 0.317 176.614 176.300 -0.006 0.000 0.905 73 R CA -0.114 56.006 56.100 0.034 0.000 1.064 73 R CB 0.637 30.943 30.300 0.009 0.000 1.046 73 R HN 0.117 nan 8.270 nan 0.000 0.508 74 I N 1.526 122.092 120.570 -0.007 0.000 2.301 74 I HA -0.004 4.169 4.170 0.005 0.000 0.292 74 I C 1.179 177.241 176.117 -0.093 0.000 1.046 74 I CA -0.054 61.130 61.300 -0.194 0.000 1.282 74 I CB 1.735 39.383 38.000 -0.587 0.000 1.409 74 I HN 0.120 nan 8.210 nan 0.000 0.484 75 S N 2.851 118.489 115.700 -0.103 0.000 2.404 75 S HA 0.008 4.481 4.470 0.005 0.000 0.223 75 S C 0.587 175.194 174.600 0.012 0.000 1.040 75 S CA 0.122 58.323 58.200 0.002 0.000 0.957 75 S CB 0.042 63.232 63.200 -0.016 0.000 0.826 75 S HN 0.621 nan 8.310 nan 0.000 0.491 76 D N 0.473 120.788 120.400 -0.142 0.000 2.349 76 D HA 0.442 5.084 4.640 0.005 0.000 0.232 76 D C -1.753 174.410 176.300 -0.228 0.000 1.071 76 D CA -0.495 53.447 54.000 -0.098 0.000 0.832 76 D CB 0.598 41.333 40.800 -0.107 0.000 1.086 76 D HN 0.281 nan 8.370 nan 0.000 0.504 77 W N 2.135 123.391 121.300 -0.073 0.000 2.639 77 W HA 0.693 5.355 4.660 0.004 0.000 0.347 77 W C 0.716 177.176 176.519 -0.099 0.000 1.067 77 W CA -0.502 56.783 57.345 -0.099 0.000 1.218 77 W CB 2.166 31.587 29.460 -0.065 0.000 1.393 77 W HN 0.401 nan 8.180 nan 0.000 0.557 78 G N -0.468 108.412 108.800 0.133 0.000 2.921 78 G HA2 0.701 4.664 3.960 0.005 0.000 0.291 78 G HA3 0.701 4.664 3.960 0.005 0.000 0.291 78 G C -1.746 173.175 174.900 0.037 0.000 1.370 78 G CA -0.461 44.663 45.100 0.039 0.000 0.847 78 G HN 0.540 nan 8.290 nan 0.000 0.532 79 E N -0.652 119.545 120.200 -0.006 0.000 2.314 79 E HA 0.674 5.027 4.350 0.005 0.000 0.272 79 E C -0.724 175.859 176.600 -0.028 0.000 0.884 79 E CA -0.830 55.567 56.400 -0.004 0.000 0.753 79 E CB 1.491 31.199 29.700 0.014 0.000 1.213 79 E HN 0.648 nan 8.360 nan 0.000 0.432 80 L N 1.865 123.076 121.223 -0.020 0.000 2.466 80 L HA 0.329 4.672 4.340 0.005 0.000 0.257 80 L C -1.267 175.607 176.870 0.007 0.000 1.189 80 L CA -1.632 53.200 54.840 -0.014 0.000 0.813 80 L CB 0.967 43.042 42.059 0.027 0.000 1.118 80 L HN 0.526 nan 8.230 nan 0.000 0.471 81 P HA -0.220 nan 4.420 nan 0.000 0.217 81 P C 0.827 178.138 177.300 0.018 0.000 1.162 81 P CA 1.551 64.655 63.100 0.007 0.000 0.901 81 P CB -0.161 31.543 31.700 0.006 0.000 0.793 82 N N -1.046 117.674 118.700 0.033 0.000 2.609 82 N HA -0.028 4.715 4.740 0.005 0.000 0.190 82 N C 1.154 176.690 175.510 0.043 0.000 1.157 82 N CA 1.362 54.435 53.050 0.038 0.000 0.918 82 N CB -1.087 37.430 38.487 0.050 0.000 0.978 82 N HN 0.293 nan 8.380 nan 0.000 0.448 83 G N -1.041 107.783 108.800 0.041 0.000 2.131 83 G HA2 -0.242 3.721 3.960 0.005 0.000 0.223 83 G HA3 -0.242 3.721 3.960 0.005 0.000 0.223 83 G C -0.159 174.776 174.900 0.058 0.000 0.990 83 G CA 0.249 45.372 45.100 0.038 0.000 0.671 83 G HN 0.487 nan 8.290 nan 0.000 0.521 84 T N 0.245 114.851 114.554 0.087 0.000 2.884 84 T HA 0.439 4.792 4.350 0.005 0.000 0.298 84 T C 0.620 175.386 174.700 0.110 0.000 0.998 84 T CA -0.085 62.095 62.100 0.134 0.000 1.124 84 T CB 1.675 70.682 68.868 0.232 0.000 0.931 84 T HN 0.504 nan 8.240 nan 0.000 0.531 85 R N 2.455 123.041 120.500 0.144 0.000 2.248 85 R HA 0.462 4.805 4.340 0.005 0.000 0.328 85 R C -0.462 176.001 176.300 0.272 0.000 1.067 85 R CA -0.358 55.841 56.100 0.165 0.000 0.924 85 R CB -0.134 30.219 30.300 0.088 0.000 1.013 85 R HN 0.606 nan 8.270 nan 0.000 0.454 86 V N 1.905 121.889 119.914 0.117 0.000 3.130 86 V HA 0.698 4.821 4.120 0.005 0.000 0.310 86 V C -2.717 173.109 176.094 -0.446 0.000 1.158 86 V CA -3.134 58.971 62.300 -0.324 0.000 1.029 86 V CB 1.974 33.402 31.823 -0.658 0.000 1.057 86 V HN 0.614 nan 8.190 nan 0.000 0.436 87 P HA 0.157 nan 4.420 nan 0.000 0.267 87 P C 0.576 177.559 177.300 -0.528 0.000 1.200 87 P CA -0.073 62.488 63.100 -0.898 0.000 0.772 87 P CB 0.406 31.561 31.700 -0.908 0.000 0.855 88 M N 3.013 122.382 119.600 -0.384 0.000 2.202 88 M HA -0.200 4.283 4.480 0.005 0.000 0.262 88 M C 1.774 177.926 176.300 -0.247 0.000 1.063 88 M CA 1.778 56.933 55.300 -0.241 0.000 1.097 88 M CB -1.146 31.358 32.600 -0.161 0.000 1.382 88 M HN 0.476 nan 8.290 nan 0.000 0.413 89 E N -0.914 119.121 120.200 -0.275 0.000 2.097 89 E HA -0.196 4.157 4.350 0.005 0.000 0.196 89 E C 1.711 178.150 176.600 -0.268 0.000 1.000 89 E CA 1.896 58.168 56.400 -0.214 0.000 0.804 89 E CB -0.093 29.492 29.700 -0.193 0.000 0.740 89 E HN 0.430 nan 8.360 nan 0.000 0.454 90 V N 0.277 119.956 119.914 -0.391 0.000 2.307 90 V HA -0.238 3.885 4.120 0.005 0.000 0.245 90 V C 2.426 178.294 176.094 -0.376 0.000 1.045 90 V CA 1.423 63.443 62.300 -0.467 0.000 1.024 90 V CB -0.295 31.051 31.823 -0.796 0.000 0.651 90 V HN 0.212 nan 8.190 nan 0.000 0.449 91 V N 0.123 119.841 119.914 -0.328 0.000 2.252 91 V HA -0.313 3.810 4.120 0.005 0.000 0.249 91 V C 2.325 178.299 176.094 -0.200 0.000 1.056 91 V CA 2.344 64.508 62.300 -0.227 0.000 1.022 91 V CB -0.649 31.070 31.823 -0.172 0.000 0.641 91 V HN 0.446 nan 8.190 nan 0.000 0.445 92 L N -0.984 120.118 121.223 -0.202 0.000 2.017 92 L HA -0.178 4.165 4.340 0.005 0.000 0.208 92 L C 2.465 179.118 176.870 -0.363 0.000 1.073 92 L CA 1.465 56.177 54.840 -0.214 0.000 0.745 92 L CB -0.635 41.349 42.059 -0.125 0.000 0.894 92 L HN 0.288 nan 8.230 nan 0.000 0.432 93 L N -0.193 120.792 121.223 -0.397 0.000 2.042 93 L HA -0.237 4.106 4.340 0.005 0.000 0.210 93 L C 2.731 179.439 176.870 -0.271 0.000 1.076 93 L CA 1.446 56.032 54.840 -0.424 0.000 0.749 93 L CB -0.451 41.428 42.059 -0.301 0.000 0.893 93 L HN 0.220 nan 8.230 nan 0.000 0.432 94 K N 0.071 120.347 120.400 -0.207 0.000 2.063 94 K HA -0.208 4.115 4.320 0.005 0.000 0.208 94 K C 2.133 178.659 176.600 -0.124 0.000 1.048 94 K CA 1.414 57.623 56.287 -0.130 0.000 0.928 94 K CB -0.088 32.350 32.500 -0.103 0.000 0.713 94 K HN 0.260 nan 8.250 nan 0.000 0.442 95 K N 0.529 120.838 120.400 -0.152 0.000 2.147 95 K HA -0.103 4.220 4.320 0.005 0.000 0.205 95 K C 1.873 178.384 176.600 -0.148 0.000 1.049 95 K CA 1.432 57.638 56.287 -0.135 0.000 0.936 95 K CB 0.093 32.513 32.500 -0.134 0.000 0.722 95 K HN 0.137 nan 8.250 nan 0.000 0.446 96 V N -3.289 116.515 119.914 -0.183 0.000 3.621 96 V HA 0.148 4.271 4.120 0.005 0.000 0.285 96 V C 1.046 177.177 176.094 0.062 0.000 1.346 96 V CA 0.403 62.641 62.300 -0.104 0.000 1.104 96 V CB 0.920 32.638 31.823 -0.176 0.000 0.913 96 V HN -0.031 nan 8.190 nan 0.000 0.432 97 S N 0.707 116.381 115.700 -0.043 0.000 2.577 97 S HA 0.277 4.750 4.470 0.005 0.000 0.219 97 S C 0.890 175.464 174.600 -0.043 0.000 0.962 97 S CA 0.046 58.220 58.200 -0.042 0.000 0.921 97 S CB -0.061 63.094 63.200 -0.075 0.000 0.789 97 S HN 0.580 nan 8.310 nan 0.000 0.497 98 S N 2.110 117.802 115.700 -0.014 0.000 2.489 98 S HA 0.603 5.076 4.470 0.005 0.000 0.277 98 S C 0.756 175.327 174.600 -0.048 0.000 1.230 98 S CA -0.075 58.101 58.200 -0.041 0.000 1.053 98 S CB 0.839 64.025 63.200 -0.023 0.000 0.955 98 S HN 0.700 nan 8.310 nan 0.000 0.488 99 G N 2.542 111.246 108.800 -0.160 0.000 2.855 99 G HA2 -0.203 3.760 3.960 0.005 0.000 0.352 99 G HA3 -0.203 3.760 3.960 0.005 0.000 0.352 99 G C -0.691 174.033 174.900 -0.293 0.000 1.415 99 G CA -0.825 44.134 45.100 -0.235 0.000 0.871 99 G HN 0.501 nan 8.290 nan 0.000 0.543 100 F N 1.488 121.407 119.950 -0.053 0.000 2.418 100 F HA 0.632 5.162 4.527 0.005 0.000 0.341 100 F C 1.258 176.949 175.800 -0.182 0.000 1.120 100 F CA 0.716 58.665 58.000 -0.085 0.000 1.232 100 F CB 1.796 40.764 39.000 -0.054 0.000 1.175 100 F HN 1.137 nan 8.300 nan 0.000 0.569 101 S N 0.088 115.777 115.700 -0.018 0.000 2.655 101 S HA 0.546 5.018 4.470 0.005 0.000 0.266 101 S C -0.123 174.413 174.600 -0.107 0.000 1.149 101 S CA -0.499 57.568 58.200 -0.223 0.000 0.818 101 S CB 1.004 63.753 63.200 -0.752 0.000 1.130 101 S HN 0.861 nan 8.310 nan 0.000 0.476 102 G N -0.168 108.561 108.800 -0.119 0.000 3.496 102 G HA2 0.467 4.430 3.960 0.005 0.000 0.273 102 G HA3 0.467 4.430 3.960 0.005 0.000 0.273 102 G C -0.298 174.587 174.900 -0.024 0.000 1.279 102 G CA 0.108 45.173 45.100 -0.059 0.000 1.041 102 G HN 0.822 nan 8.290 nan 0.000 0.539 103 V N 1.137 121.048 119.914 -0.005 0.000 2.628 103 V HA 0.412 4.535 4.120 0.005 0.000 0.306 103 V C -0.235 175.893 176.094 0.057 0.000 1.045 103 V CA -1.275 61.077 62.300 0.087 0.000 0.905 103 V CB 1.783 33.713 31.823 0.177 0.000 0.997 103 V HN 0.106 nan 8.190 nan 0.000 0.436 104 I N 6.339 126.959 120.570 0.084 0.000 2.587 104 I HA 0.189 4.362 4.170 0.005 0.000 0.284 104 I C 0.850 176.987 176.117 0.033 0.000 1.134 104 I CA 0.598 61.930 61.300 0.054 0.000 1.410 104 I CB 0.326 38.358 38.000 0.054 0.000 1.392 104 I HN 0.610 nan 8.210 nan 0.000 0.545 105 R N 4.941 125.447 120.500 0.010 0.000 2.410 105 R HA 0.381 4.724 4.340 0.005 0.000 0.288 105 R C -0.445 175.846 176.300 -0.014 0.000 1.051 105 R CA -0.986 55.103 56.100 -0.019 0.000 1.021 105 R CB 1.082 31.366 30.300 -0.026 0.000 1.032 105 R HN 0.337 nan 8.270 nan 0.000 0.481 106 L N 4.006 125.208 121.223 -0.035 0.000 2.315 106 L HA 0.127 4.470 4.340 0.005 0.000 0.283 106 L C 0.297 177.175 176.870 0.013 0.000 1.089 106 L CA 0.508 55.341 54.840 -0.011 0.000 0.833 106 L CB 0.600 42.640 42.059 -0.032 0.000 1.170 106 L HN 0.705 nan 8.230 nan 0.000 0.442 107 L N 2.979 124.221 121.223 0.032 0.000 2.298 107 L HA 0.344 4.686 4.340 0.005 0.000 0.209 107 L C 0.160 177.060 176.870 0.050 0.000 1.084 107 L CA 0.256 55.124 54.840 0.047 0.000 0.816 107 L CB -0.056 42.051 42.059 0.082 0.000 0.967 107 L HN 0.638 nan 8.230 nan 0.000 0.460 108 D N -1.789 118.639 120.400 0.045 0.000 2.710 108 D HA 0.288 4.931 4.640 0.005 0.000 0.276 108 D C -2.037 174.259 176.300 -0.007 0.000 1.267 108 D CA -0.378 53.585 54.000 -0.061 0.000 0.772 108 D CB 1.836 42.585 40.800 -0.084 0.000 1.299 108 D HN -0.012 nan 8.370 nan 0.000 0.421 109 W N 0.949 122.004 121.300 -0.408 0.000 3.137 109 W HA 0.706 5.369 4.660 0.005 0.000 0.324 109 W C -2.074 174.106 176.519 -0.564 0.000 1.253 109 W CA -1.006 56.167 57.345 -0.288 0.000 1.183 109 W CB 0.216 29.617 29.460 -0.098 0.000 1.424 109 W HN 0.272 nan 8.180 nan 0.000 0.566 110 F N 1.285 121.400 119.950 0.276 0.000 2.578 110 F HA 0.364 4.893 4.527 0.004 0.000 0.311 110 F C -0.084 175.884 175.800 0.280 0.000 1.094 110 F CA -1.032 57.017 58.000 0.081 0.000 0.923 110 F CB 2.549 41.555 39.000 0.010 0.000 1.230 110 F HN 0.357 nan 8.300 nan 0.000 0.450 111 E N 2.992 123.370 120.200 0.298 0.000 2.151 111 E HA 0.514 4.867 4.350 0.005 0.000 0.275 111 E C -0.810 175.771 176.600 -0.032 0.000 0.936 111 E CA -0.588 55.819 56.400 0.011 0.000 0.777 111 E CB 1.120 30.844 29.700 0.040 0.000 1.108 111 E HN 0.617 nan 8.360 nan 0.000 0.401 112 R N 3.576 124.001 120.500 -0.125 0.000 2.782 112 R HA 0.290 4.633 4.340 0.005 0.000 0.258 112 R C -1.782 174.463 176.300 -0.093 0.000 1.055 112 R CA -1.947 54.117 56.100 -0.060 0.000 1.065 112 R CB 0.758 31.051 30.300 -0.011 0.000 1.172 112 R HN 0.379 nan 8.270 nan 0.000 0.510 113 P HA -0.166 nan 4.420 nan 0.000 0.216 113 P C -0.087 177.199 177.300 -0.023 0.000 1.153 113 P CA 1.509 64.592 63.100 -0.028 0.000 0.858 113 P CB 0.268 31.962 31.700 -0.009 0.000 0.789 114 D N -1.946 118.448 120.400 -0.010 0.000 2.469 114 D HA 0.129 4.772 4.640 0.005 0.000 0.215 114 D C 0.371 176.695 176.300 0.039 0.000 1.154 114 D CA 0.382 54.396 54.000 0.024 0.000 0.832 114 D CB 0.580 41.400 40.800 0.034 0.000 1.008 114 D HN 0.235 nan 8.370 nan 0.000 0.506 115 S N -0.823 114.866 115.700 -0.019 0.000 2.588 115 S HA 0.626 5.099 4.470 0.005 0.000 0.269 115 S C -1.160 173.363 174.600 -0.128 0.000 1.157 115 S CA -0.874 57.346 58.200 0.032 0.000 0.824 115 S CB 1.476 64.749 63.200 0.121 0.000 1.126 115 S HN -0.115 nan 8.310 nan 0.000 0.464 116 F N 0.491 120.517 119.950 0.127 0.000 2.492 116 F HA 0.721 5.250 4.527 0.004 0.000 0.327 116 F C -0.291 175.566 175.800 0.095 0.000 1.079 116 F CA -0.692 57.391 58.000 0.139 0.000 0.967 116 F CB 2.248 41.287 39.000 0.065 0.000 1.169 116 F HN 0.486 nan 8.300 nan 0.000 0.472 117 V N 4.524 124.619 119.914 0.302 0.000 2.487 117 V HA 0.456 4.579 4.120 0.005 0.000 0.298 117 V C -0.828 175.407 176.094 0.235 0.000 1.028 117 V CA -0.700 61.654 62.300 0.089 0.000 0.860 117 V CB 1.571 33.355 31.823 -0.064 0.000 0.991 117 V HN 0.405 nan 8.190 nan 0.000 0.427 118 L N 5.804 127.092 121.223 0.108 0.000 2.322 118 L HA 0.581 4.924 4.340 0.005 0.000 0.281 118 L C -0.350 176.543 176.870 0.038 0.000 1.014 118 L CA -0.302 54.609 54.840 0.119 0.000 0.815 118 L CB 1.741 43.837 42.059 0.063 0.000 1.247 118 L HN 0.382 nan 8.230 nan 0.000 0.421 119 I N 4.916 125.503 120.570 0.028 0.000 2.330 119 I HA 0.434 4.607 4.170 0.005 0.000 0.289 119 I C -0.184 175.919 176.117 -0.024 0.000 1.001 119 I CA -0.345 60.905 61.300 -0.084 0.000 1.193 119 I CB 0.941 38.808 38.000 -0.222 0.000 1.345 119 I HN 0.418 nan 8.210 nan 0.000 0.461 120 L N 5.020 126.233 121.223 -0.017 0.000 2.323 120 L HA 0.463 4.806 4.340 0.005 0.000 0.265 120 L C 0.614 177.496 176.870 0.021 0.000 1.012 120 L CA -0.839 54.007 54.840 0.010 0.000 0.820 120 L CB 1.636 43.705 42.059 0.016 0.000 1.334 120 L HN 0.469 nan 8.230 nan 0.000 0.427 121 E N 1.210 121.429 120.200 0.031 0.000 2.436 121 E HA 0.132 4.485 4.350 0.005 0.000 0.262 121 E C -0.411 176.211 176.600 0.037 0.000 1.063 121 E CA 0.124 56.549 56.400 0.042 0.000 0.944 121 E CB 0.683 30.409 29.700 0.043 0.000 0.950 121 E HN 0.284 nan 8.360 nan 0.000 0.444 122 R N 2.868 123.394 120.500 0.044 0.000 2.507 122 R HA 0.282 4.625 4.340 0.005 0.000 0.298 122 R C -2.714 173.608 176.300 0.038 0.000 1.087 122 R CA -1.886 54.237 56.100 0.038 0.000 0.917 122 R CB 0.980 31.308 30.300 0.047 0.000 1.173 122 R HN 0.246 nan 8.270 nan 0.000 0.472 123 P HA 0.144 nan 4.420 nan 0.000 0.272 123 P C -1.292 176.027 177.300 0.032 0.000 1.223 123 P CA -0.151 62.965 63.100 0.027 0.000 0.784 123 P CB 1.013 32.720 31.700 0.011 0.000 0.923 124 E N 1.865 122.087 120.200 0.036 0.000 2.311 124 E HA 0.379 4.732 4.350 0.005 0.000 0.281 124 E C -2.746 173.878 176.600 0.040 0.000 0.905 124 E CA -2.059 54.365 56.400 0.039 0.000 0.778 124 E CB 0.769 30.494 29.700 0.042 0.000 1.240 124 E HN 0.218 nan 8.360 nan 0.000 0.410 125 P HA 0.373 nan 4.420 nan 0.000 0.274 125 P C -1.013 176.316 177.300 0.049 0.000 1.237 125 P CA -0.600 62.531 63.100 0.051 0.000 0.793 125 P CB 1.250 32.985 31.700 0.060 0.000 0.977 126 V N 0.908 120.851 119.914 0.049 0.000 2.971 126 V HA 0.483 4.606 4.120 0.005 0.000 0.309 126 V C -1.276 174.851 176.094 0.054 0.000 1.130 126 V CA -0.479 61.842 62.300 0.036 0.000 0.964 126 V CB 2.182 34.016 31.823 0.020 0.000 1.029 126 V HN 0.770 nan 8.190 nan 0.000 0.427 127 Q N 2.482 122.313 119.800 0.051 0.000 2.345 127 Q HA 0.437 4.780 4.340 0.005 0.000 0.275 127 Q C -1.638 174.394 176.000 0.053 0.000 1.063 127 Q CA -0.755 55.100 55.803 0.087 0.000 0.819 127 Q CB 2.220 31.063 28.738 0.176 0.000 1.356 127 Q HN 0.995 nan 8.270 nan 0.000 0.418 128 D N 1.751 122.196 120.400 0.074 0.000 2.344 128 D HA 0.007 4.649 4.640 0.005 0.000 0.244 128 D C 0.755 177.129 176.300 0.123 0.000 1.134 128 D CA -0.509 53.525 54.000 0.057 0.000 0.930 128 D CB 0.838 41.668 40.800 0.050 0.000 1.175 128 D HN 0.492 nan 8.370 nan 0.000 0.437 129 L N 1.420 122.692 121.223 0.081 0.000 2.141 129 L HA 0.029 4.372 4.340 0.005 0.000 0.209 129 L C 1.749 178.771 176.870 0.254 0.000 1.094 129 L CA 1.349 56.271 54.840 0.136 0.000 0.763 129 L CB -0.933 41.159 42.059 0.055 0.000 0.908 129 L HN 0.626 nan 8.230 nan 0.000 0.437 130 F N 0.446 120.458 119.950 0.102 0.000 2.069 130 F HA -0.249 4.281 4.527 0.006 0.000 0.298 130 F C 2.117 177.990 175.800 0.121 0.000 1.113 130 F CA 2.092 60.157 58.000 0.107 0.000 1.214 130 F CB -0.313 38.728 39.000 0.068 0.000 0.978 130 F HN 0.174 nan 8.300 nan 0.000 0.474 131 D N -0.130 120.427 120.400 0.261 0.000 2.144 131 D HA -0.208 4.435 4.640 0.005 0.000 0.199 131 D C 2.062 178.417 176.300 0.091 0.000 0.984 131 D CA 1.334 55.419 54.000 0.142 0.000 0.834 131 D CB -0.739 40.184 40.800 0.205 0.000 0.955 131 D HN 0.367 nan 8.370 nan 0.000 0.465 132 F N 1.151 121.119 119.950 0.029 0.000 2.102 132 F HA -0.124 4.405 4.527 0.005 0.000 0.298 132 F C 2.168 177.971 175.800 0.005 0.000 1.105 132 F CA 1.235 59.262 58.000 0.046 0.000 1.239 132 F CB -0.160 38.906 39.000 0.109 0.000 0.991 132 F HN -0.129 nan 8.300 nan 0.000 0.474 133 I N -0.727 119.924 120.570 0.134 0.000 2.315 133 I HA -0.271 3.902 4.170 0.005 0.000 0.248 133 I C 2.187 178.209 176.117 -0.159 0.000 1.117 133 I CA 1.512 62.807 61.300 -0.009 0.000 1.404 133 I CB -0.815 37.209 38.000 0.039 0.000 1.071 133 I HN 0.117 nan 8.210 nan 0.000 0.419 134 T N 0.247 114.648 114.554 -0.255 0.000 2.720 134 T HA -0.188 4.165 4.350 0.005 0.000 0.268 134 T C 1.762 176.359 174.700 -0.171 0.000 1.037 134 T CA 1.461 63.396 62.100 -0.276 0.000 1.144 134 T CB -0.211 68.422 68.868 -0.391 0.000 0.864 134 T HN 0.421 nan 8.240 nan 0.000 0.444 135 E N 0.518 120.622 120.200 -0.159 0.000 2.072 135 E HA 0.001 4.354 4.350 0.005 0.000 0.190 135 E C 2.410 178.900 176.600 -0.183 0.000 0.982 135 E CA 0.736 57.048 56.400 -0.145 0.000 0.803 135 E CB 0.013 29.633 29.700 -0.133 0.000 0.755 135 E HN 0.343 nan 8.360 nan 0.000 0.453 136 R N -0.187 120.149 120.500 -0.273 0.000 2.290 136 R HA 0.166 4.509 4.340 0.005 0.000 0.197 136 R C 0.750 176.941 176.300 -0.181 0.000 0.913 136 R CA 0.354 56.286 56.100 -0.280 0.000 1.040 136 R CB 0.973 30.964 30.300 -0.516 0.000 0.992 136 R HN 0.151 nan 8.270 nan 0.000 0.500 137 G N 1.020 109.730 108.800 -0.151 0.000 2.681 137 G HA2 -0.239 3.724 3.960 0.005 0.000 0.220 137 G HA3 -0.239 3.724 3.960 0.005 0.000 0.220 137 G C -0.375 174.477 174.900 -0.080 0.000 1.353 137 G CA -0.598 44.441 45.100 -0.102 0.000 0.872 137 G HN 0.392 nan 8.290 nan 0.000 0.557 138 A N -0.480 122.301 122.820 -0.065 0.000 2.565 138 A HA 0.474 4.797 4.320 0.005 0.000 0.237 138 A C 0.969 178.529 177.584 -0.040 0.000 1.053 138 A CA 0.685 52.689 52.037 -0.056 0.000 0.755 138 A CB -0.213 18.744 19.000 -0.071 0.000 0.980 138 A HN 1.303 nan 8.150 nan 0.000 0.506 139 L N 2.597 123.808 121.223 -0.019 0.000 2.350 139 L HA 0.194 4.537 4.340 0.005 0.000 0.275 139 L C 0.802 177.652 176.870 -0.034 0.000 1.099 139 L CA -0.412 54.417 54.840 -0.018 0.000 0.808 139 L CB 0.644 42.701 42.059 -0.002 0.000 1.149 139 L HN 0.779 nan 8.230 nan 0.000 0.442 140 Q N 1.638 121.412 119.800 -0.042 0.000 2.349 140 Q HA -0.060 4.283 4.340 0.005 0.000 0.287 140 Q C 0.737 176.722 176.000 -0.025 0.000 1.044 140 Q CA 0.171 55.961 55.803 -0.021 0.000 0.918 140 Q CB 0.868 29.617 28.738 0.018 0.000 1.242 140 Q HN 0.551 nan 8.270 nan 0.000 0.405 141 E N 1.791 122.022 120.200 0.053 0.000 2.153 141 E HA -0.264 4.089 4.350 0.005 0.000 0.194 141 E C 1.582 178.205 176.600 0.039 0.000 0.988 141 E CA 1.031 57.541 56.400 0.182 0.000 0.811 141 E CB 0.112 30.012 29.700 0.334 0.000 0.746 141 E HN 0.647 nan 8.360 nan 0.000 0.466 142 E N 0.731 120.895 120.200 -0.061 0.000 2.085 142 E HA -0.231 4.122 4.350 0.005 0.000 0.194 142 E C 2.099 178.534 176.600 -0.276 0.000 0.994 142 E CA 0.826 57.140 56.400 -0.144 0.000 0.801 142 E CB 0.041 29.728 29.700 -0.023 0.000 0.743 142 E HN 0.122 nan 8.360 nan 0.000 0.453 143 L N 0.641 121.582 121.223 -0.470 0.000 2.044 143 L HA 0.029 4.372 4.340 0.005 0.000 0.205 143 L C 2.271 178.830 176.870 -0.519 0.000 1.075 143 L CA 2.055 56.445 54.840 -0.750 0.000 0.747 143 L CB -0.778 40.691 42.059 -0.984 0.000 0.903 143 L HN 0.154 nan 8.230 nan 0.000 0.435 144 A N -0.173 122.522 122.820 -0.209 0.000 1.940 144 A HA -0.276 4.047 4.320 0.005 0.000 0.219 144 A C 2.547 180.285 177.584 0.257 0.000 1.176 144 A CA 1.948 54.034 52.037 0.082 0.000 0.631 144 A CB -0.701 18.423 19.000 0.206 0.000 0.814 144 A HN 0.534 nan 8.150 nan 0.000 0.446 145 R N -0.481 120.056 120.500 0.062 0.000 2.073 145 R HA -0.128 4.214 4.340 0.005 0.000 0.234 145 R C 2.502 178.854 176.300 0.087 0.000 1.134 145 R CA 1.898 57.908 56.100 -0.150 0.000 0.952 145 R CB -0.433 29.493 30.300 -0.623 0.000 0.850 145 R HN 0.494 nan 8.270 nan 0.000 0.433 146 S N -0.266 115.439 115.700 0.009 0.000 2.356 146 S HA -0.135 4.338 4.470 0.005 0.000 0.223 146 S C 1.851 176.668 174.600 0.361 0.000 1.032 146 S CA 1.277 59.545 58.200 0.114 0.000 1.005 146 S CB -0.385 62.826 63.200 0.018 0.000 0.867 146 S HN 0.472 nan 8.310 nan 0.000 0.449 147 F N -0.143 119.869 119.950 0.102 0.000 2.075 147 F HA -0.053 4.477 4.527 0.005 0.000 0.297 147 F C 2.204 178.129 175.800 0.209 0.000 1.113 147 F CA 1.057 59.122 58.000 0.108 0.000 1.218 147 F CB -0.402 38.638 39.000 0.066 0.000 0.984 147 F HN 0.278 nan 8.300 nan 0.000 0.472 148 F N 0.470 120.622 119.950 0.336 0.000 2.126 148 F HA -0.283 4.246 4.527 0.005 0.000 0.299 148 F C 2.334 178.275 175.800 0.235 0.000 1.096 148 F CA 1.385 59.542 58.000 0.262 0.000 1.255 148 F CB -0.801 38.402 39.000 0.339 0.000 0.997 148 F HN 0.123 nan 8.300 nan 0.000 0.479 149 W N 1.358 122.734 121.300 0.128 0.000 2.335 149 W HA -0.263 4.400 4.660 0.005 0.000 0.311 149 W C 2.120 178.612 176.519 -0.045 0.000 1.213 149 W CA 2.219 59.563 57.345 -0.001 0.000 1.274 149 W CB -0.678 28.800 29.460 0.031 0.000 1.148 149 W HN 0.189 nan 8.180 nan 0.000 0.498 150 Q N -0.209 119.711 119.800 0.200 0.000 2.124 150 Q HA -0.194 4.149 4.340 0.005 0.000 0.202 150 Q C 2.136 178.083 176.000 -0.089 0.000 0.977 150 Q CA 1.950 57.789 55.803 0.059 0.000 0.850 150 Q CB -0.510 28.277 28.738 0.083 0.000 0.901 150 Q HN 0.154 nan 8.270 nan 0.000 0.429 151 V N 1.141 120.989 119.914 -0.109 0.000 2.358 151 V HA -0.249 3.874 4.120 0.005 0.000 0.246 151 V C 2.212 178.160 176.094 -0.244 0.000 1.047 151 V CA 1.409 63.609 62.300 -0.167 0.000 1.035 151 V CB -0.516 31.230 31.823 -0.128 0.000 0.658 151 V HN 0.336 nan 8.190 nan 0.000 0.452 152 L N -0.347 120.645 121.223 -0.386 0.000 2.012 152 L HA -0.185 4.158 4.340 0.005 0.000 0.210 152 L C 2.785 179.479 176.870 -0.295 0.000 1.073 152 L CA 1.576 56.203 54.840 -0.356 0.000 0.748 152 L CB -0.665 41.062 42.059 -0.554 0.000 0.891 152 L HN 0.343 nan 8.230 nan 0.000 0.431 153 E N 0.060 120.039 120.200 -0.367 0.000 2.110 153 E HA -0.198 4.155 4.350 0.005 0.000 0.193 153 E C 2.275 178.786 176.600 -0.148 0.000 0.988 153 E CA 1.339 57.579 56.400 -0.267 0.000 0.804 153 E CB -0.166 29.394 29.700 -0.233 0.000 0.745 153 E HN 0.497 nan 8.360 nan 0.000 0.458 154 A N 1.442 124.186 122.820 -0.127 0.000 1.902 154 A HA -0.151 4.172 4.320 0.005 0.000 0.217 154 A C 2.578 180.127 177.584 -0.059 0.000 1.181 154 A CA 1.949 53.951 52.037 -0.058 0.000 0.623 154 A CB -0.824 18.137 19.000 -0.065 0.000 0.818 154 A HN 0.216 nan 8.150 nan 0.000 0.443 155 V N -1.994 117.818 119.914 -0.170 0.000 2.427 155 V HA -0.191 3.932 4.120 0.005 0.000 0.248 155 V C 2.200 177.942 176.094 -0.586 0.000 1.051 155 V CA 1.894 64.002 62.300 -0.320 0.000 1.048 155 V CB -1.021 30.641 31.823 -0.269 0.000 0.666 155 V HN 0.496 nan 8.190 nan 0.000 0.456 156 R N -0.095 120.104 120.500 -0.502 0.000 2.091 156 R HA -0.206 4.137 4.340 0.005 0.000 0.238 156 R C 2.416 178.591 176.300 -0.208 0.000 1.136 156 R CA 2.159 57.986 56.100 -0.454 0.000 0.959 156 R CB -0.771 29.348 30.300 -0.302 0.000 0.856 156 R HN 0.786 nan 8.270 nan 0.000 0.437 157 H N 0.210 119.173 119.070 -0.179 0.000 2.290 157 H HA -0.149 4.410 4.556 0.005 0.000 0.298 157 H C 2.015 177.315 175.328 -0.047 0.000 1.087 157 H CA 2.119 58.115 56.048 -0.088 0.000 1.291 157 H CB -0.390 29.338 29.762 -0.057 0.000 1.369 157 H HN 0.177 nan 8.280 nan 0.000 0.492 158 C N 0.371 119.625 119.300 -0.078 0.000 2.413 158 C HA -0.169 4.294 4.460 0.005 0.000 0.276 158 C C 2.595 177.606 174.990 0.036 0.000 1.236 158 C CA 1.428 60.439 59.018 -0.012 0.000 1.735 158 C CB -1.255 26.608 27.740 0.206 0.000 2.031 158 C HN 0.723 nan 8.230 nan 0.000 0.474 159 H N -0.206 118.775 119.070 -0.148 0.000 2.353 159 H HA -0.154 4.405 4.556 0.005 0.000 0.300 159 H C 2.143 177.384 175.328 -0.145 0.000 1.090 159 H CA 1.513 57.471 56.048 -0.149 0.000 1.327 159 H CB -0.236 29.381 29.762 -0.241 0.000 1.383 159 H HN 0.513 nan 8.280 nan 0.000 0.508 160 N N 0.634 119.307 118.700 -0.046 0.000 2.223 160 N HA -0.125 4.618 4.740 0.005 0.000 0.185 160 N C 1.342 176.783 175.510 -0.115 0.000 1.016 160 N CA 1.066 54.065 53.050 -0.084 0.000 0.863 160 N CB -0.090 38.340 38.487 -0.095 0.000 0.983 160 N HN 0.201 nan 8.380 nan 0.000 0.429 161 C N -0.359 118.830 119.300 -0.185 0.000 2.576 161 C HA 0.408 4.871 4.460 0.005 0.000 0.267 161 C C 1.460 176.386 174.990 -0.105 0.000 1.364 161 C CA 0.337 59.245 59.018 -0.183 0.000 1.723 161 C CB -1.315 26.242 27.740 -0.306 0.000 1.778 161 C HN 0.681 nan 8.230 nan 0.000 0.572 162 G N 0.574 109.334 108.800 -0.067 0.000 2.137 162 G HA2 -0.186 3.777 3.960 0.005 0.000 0.237 162 G HA3 -0.186 3.777 3.960 0.005 0.000 0.237 162 G C -0.146 174.741 174.900 -0.021 0.000 1.002 162 G CA 0.314 45.388 45.100 -0.043 0.000 0.702 162 G HN 0.414 nan 8.290 nan 0.000 0.515 163 V N 0.406 120.325 119.914 0.009 0.000 2.540 163 V HA 0.728 4.851 4.120 0.005 0.000 0.302 163 V C 0.009 176.196 176.094 0.154 0.000 1.035 163 V CA -0.987 61.356 62.300 0.071 0.000 0.873 163 V CB 1.853 33.719 31.823 0.073 0.000 0.992 163 V HN 0.386 nan 8.190 nan 0.000 0.428 164 L N 3.980 125.273 121.223 0.117 0.000 2.287 164 L HA 0.475 4.818 4.340 0.005 0.000 0.287 164 L C 1.191 178.148 176.870 0.145 0.000 1.022 164 L CA 0.158 55.068 54.840 0.117 0.000 0.814 164 L CB 1.001 43.046 42.059 -0.024 0.000 1.217 164 L HN 0.747 nan 8.230 nan 0.000 0.420 165 H N 4.945 124.060 119.070 0.075 0.000 2.333 165 H HA 0.000 4.559 4.556 0.005 0.000 0.302 165 H C 0.600 175.843 175.328 -0.143 0.000 1.075 165 H CA 1.888 57.860 56.048 -0.126 0.000 1.348 165 H CB 0.523 30.115 29.762 -0.283 0.000 1.393 165 H HN 0.739 nan 8.280 nan 0.000 0.509 166 R N -0.456 120.104 120.500 0.101 0.000 3.922 166 R HA -0.180 4.163 4.340 0.005 0.000 0.447 166 R C -0.518 175.826 176.300 0.073 0.000 1.035 166 R CA 1.149 57.281 56.100 0.052 0.000 1.289 166 R CB -1.647 28.625 30.300 -0.046 0.000 1.906 166 R HN 0.352 nan 8.270 nan 0.000 0.540 167 D N 0.306 120.824 120.400 0.197 0.000 3.007 167 D HA 0.265 4.908 4.640 0.005 0.000 0.363 167 D C -0.351 175.952 176.300 0.004 0.000 1.474 167 D CA -0.284 53.750 54.000 0.058 0.000 0.767 167 D CB 0.294 41.035 40.800 -0.098 0.000 1.227 167 D HN 0.159 nan 8.370 nan 0.000 0.471 168 I N 2.204 122.724 120.570 -0.082 0.000 2.587 168 I HA 0.117 4.290 4.170 0.005 0.000 0.284 168 I C 0.544 176.438 176.117 -0.370 0.000 1.134 168 I CA 0.628 61.756 61.300 -0.286 0.000 1.410 168 I CB 0.159 38.063 38.000 -0.161 0.000 1.392 168 I HN 0.088 nan 8.210 nan 0.000 0.545 169 K N 3.205 123.345 120.400 -0.433 0.000 2.658 169 K HA 0.225 4.548 4.320 0.005 0.000 0.293 169 K C -0.263 176.202 176.600 -0.225 0.000 1.026 169 K CA -0.812 55.085 56.287 -0.651 0.000 0.871 169 K CB 0.740 32.474 32.500 -1.278 0.000 1.524 169 K HN 0.333 nan 8.250 nan 0.000 0.400 170 D N 0.912 121.309 120.400 -0.004 0.000 2.133 170 D HA -0.246 4.397 4.640 0.005 0.000 0.195 170 D C 0.965 177.312 176.300 0.077 0.000 0.997 170 D CA 1.790 55.863 54.000 0.123 0.000 0.840 170 D CB -0.267 40.707 40.800 0.291 0.000 0.947 170 D HN 0.691 nan 8.370 nan 0.000 0.452 171 E N -0.277 119.935 120.200 0.020 0.000 2.265 171 E HA -0.075 4.278 4.350 0.005 0.000 0.196 171 E C 0.751 177.282 176.600 -0.115 0.000 0.996 171 E CA 0.637 57.003 56.400 -0.056 0.000 0.832 171 E CB -0.166 29.422 29.700 -0.185 0.000 0.756 171 E HN 0.280 nan 8.360 nan 0.000 0.491 172 N N 0.420 119.030 118.700 -0.149 0.000 2.295 172 N HA 0.184 4.926 4.740 0.005 0.000 0.221 172 N C -0.622 174.786 175.510 -0.170 0.000 1.129 172 N CA 0.294 53.242 53.050 -0.170 0.000 0.836 172 N CB 0.602 38.981 38.487 -0.180 0.000 1.040 172 N HN 0.095 nan 8.380 nan 0.000 0.494 173 I N 1.098 121.590 120.570 -0.130 0.000 2.447 173 I HA 0.287 4.460 4.170 0.005 0.000 0.287 173 I C -0.517 175.527 176.117 -0.121 0.000 1.023 173 I CA -0.559 60.659 61.300 -0.137 0.000 1.083 173 I CB 2.087 40.005 38.000 -0.138 0.000 1.245 173 I HN -0.301 nan 8.210 nan 0.000 0.434 174 L N 6.733 127.881 121.223 -0.125 0.000 2.325 174 L HA 0.561 4.904 4.340 0.005 0.000 0.279 174 L C -0.429 176.337 176.870 -0.175 0.000 1.054 174 L CA -0.696 54.076 54.840 -0.113 0.000 0.804 174 L CB 1.581 43.595 42.059 -0.075 0.000 1.200 174 L HN 0.452 nan 8.230 nan 0.000 0.436 175 I N 2.073 122.531 120.570 -0.186 0.000 2.321 175 I HA 0.137 4.310 4.170 0.005 0.000 0.291 175 I C -0.026 176.022 176.117 -0.116 0.000 0.998 175 I CA -0.416 60.734 61.300 -0.250 0.000 1.227 175 I CB 1.377 39.154 38.000 -0.371 0.000 1.368 175 I HN 0.501 nan 8.210 nan 0.000 0.466 176 D N 7.176 127.520 120.400 -0.093 0.000 2.359 176 D HA 0.109 4.752 4.640 0.005 0.000 0.250 176 D C 0.927 177.232 176.300 0.008 0.000 1.264 176 D CA 0.118 54.104 54.000 -0.024 0.000 0.911 176 D CB 0.988 41.780 40.800 -0.014 0.000 1.056 176 D HN 0.499 nan 8.370 nan 0.000 0.499 177 L N 3.457 124.708 121.223 0.047 0.000 2.201 177 L HA -0.138 4.205 4.340 0.005 0.000 0.212 177 L C 1.820 178.799 176.870 0.181 0.000 1.105 177 L CA 0.533 55.436 54.840 0.105 0.000 0.775 177 L CB -0.195 41.945 42.059 0.135 0.000 0.913 177 L HN 0.294 nan 8.230 nan 0.000 0.440 178 N N 0.112 118.914 118.700 0.170 0.000 2.333 178 N HA -0.043 4.700 4.740 0.005 0.000 0.178 178 N C 1.768 177.448 175.510 0.282 0.000 1.018 178 N CA 0.930 54.140 53.050 0.267 0.000 0.882 178 N CB 0.044 38.600 38.487 0.115 0.000 0.984 178 N HN 0.281 nan 8.380 nan 0.000 0.434 179 R N -0.592 119.985 120.500 0.129 0.000 2.290 179 R HA 0.205 4.548 4.340 0.005 0.000 0.197 179 R C 0.749 177.074 176.300 0.042 0.000 0.913 179 R CA 0.523 56.669 56.100 0.076 0.000 1.040 179 R CB 0.396 30.718 30.300 0.036 0.000 0.992 179 R HN 0.154 nan 8.270 nan 0.000 0.500 180 G N 1.873 110.695 108.800 0.036 0.000 2.153 180 G HA2 -0.301 3.662 3.960 0.005 0.000 0.252 180 G HA3 -0.301 3.662 3.960 0.005 0.000 0.252 180 G C -0.348 174.561 174.900 0.014 0.000 0.994 180 G CA 0.148 45.272 45.100 0.039 0.000 0.698 180 G HN 0.373 nan 8.290 nan 0.000 0.521 181 E N -0.580 119.600 120.200 -0.032 0.000 2.175 181 E HA 0.595 4.947 4.350 0.005 0.000 0.278 181 E C -0.213 176.303 176.600 -0.141 0.000 0.969 181 E CA -0.934 55.430 56.400 -0.059 0.000 0.796 181 E CB 1.402 31.082 29.700 -0.033 0.000 1.104 181 E HN 0.096 nan 8.360 nan 0.000 0.395 182 L N 3.355 124.471 121.223 -0.179 0.000 2.343 182 L HA 0.348 4.691 4.340 0.005 0.000 0.275 182 L C -0.248 176.540 176.870 -0.137 0.000 1.056 182 L CA -0.179 54.518 54.840 -0.238 0.000 0.804 182 L CB 0.718 42.588 42.059 -0.316 0.000 1.203 182 L HN 0.302 nan 8.230 nan 0.000 0.440 183 K N 3.143 123.467 120.400 -0.126 0.000 2.507 183 K HA 0.441 4.764 4.320 0.005 0.000 0.251 183 K C -1.319 175.240 176.600 -0.069 0.000 0.943 183 K CA -0.885 55.361 56.287 -0.069 0.000 0.794 183 K CB 2.498 34.974 32.500 -0.041 0.000 1.188 183 K HN 0.290 nan 8.250 nan 0.000 0.428 184 L N 4.724 125.926 121.223 -0.034 0.000 2.349 184 L HA 0.449 4.792 4.340 0.005 0.000 0.275 184 L C -0.179 176.723 176.870 0.053 0.000 1.115 184 L CA -0.054 54.751 54.840 -0.058 0.000 0.820 184 L CB 0.269 42.285 42.059 -0.072 0.000 1.135 184 L HN 0.623 nan 8.230 nan 0.000 0.445 185 I N 0.144 120.704 120.570 -0.017 0.000 3.108 185 I HA 0.594 4.767 4.170 0.005 0.000 0.312 185 I C -0.831 175.297 176.117 0.019 0.000 1.095 185 I CA -1.062 60.265 61.300 0.045 0.000 1.000 185 I CB 1.843 39.815 38.000 -0.048 0.000 1.229 185 I HN 0.552 nan 8.210 nan 0.000 0.454 186 D N 1.840 122.256 120.400 0.026 0.000 3.830 186 D HA -0.209 4.434 4.640 0.005 0.000 0.247 186 D C -0.669 175.465 176.300 -0.277 0.000 1.073 186 D CA 0.669 54.626 54.000 -0.072 0.000 1.116 186 D CB -0.794 39.918 40.800 -0.148 0.000 0.909 186 D HN 0.602 nan 8.370 nan 0.000 0.418 187 F N 0.212 120.038 119.950 -0.207 0.000 2.663 187 F HA 0.305 4.835 4.527 0.004 0.000 0.299 187 F C 2.313 177.939 175.800 -0.290 0.000 1.143 187 F CA 0.292 58.093 58.000 -0.332 0.000 1.387 187 F CB 0.561 39.441 39.000 -0.200 0.000 1.019 187 F HN 0.385 nan 8.300 nan 0.000 0.523 188 G N -0.922 107.792 108.800 -0.143 0.000 2.598 188 G HA2 -0.135 3.828 3.960 0.005 0.000 0.215 188 G HA3 -0.135 3.828 3.960 0.005 0.000 0.215 188 G C 1.437 176.225 174.900 -0.186 0.000 1.131 188 G CA 0.607 45.625 45.100 -0.137 0.000 0.785 188 G HN 0.317 nan 8.290 nan 0.000 0.539 189 S N -0.255 115.290 115.700 -0.259 0.000 2.539 189 S HA 0.341 4.814 4.470 0.005 0.000 0.221 189 S C 1.376 175.831 174.600 -0.242 0.000 0.987 189 S CA -0.114 57.922 58.200 -0.274 0.000 0.929 189 S CB 0.780 63.773 63.200 -0.344 0.000 0.832 189 S HN 0.504 nan 8.310 nan 0.000 0.492 190 G N 1.266 109.933 108.800 -0.220 0.000 2.653 190 G HA2 0.660 4.623 3.960 0.005 0.000 0.265 190 G HA3 0.660 4.623 3.960 0.005 0.000 0.265 190 G C -0.421 174.450 174.900 -0.048 0.000 1.237 190 G CA 0.074 45.097 45.100 -0.129 0.000 0.946 190 G HN 0.502 nan 8.290 nan 0.000 0.522 191 A N -1.089 121.736 122.820 0.008 0.000 2.609 191 A HA 0.629 4.952 4.320 0.005 0.000 0.291 191 A C -0.483 177.149 177.584 0.079 0.000 1.096 191 A CA -0.775 51.299 52.037 0.060 0.000 0.684 191 A CB 0.761 19.852 19.000 0.150 0.000 1.282 191 A HN 0.718 nan 8.150 nan 0.000 0.412 192 L N 1.151 122.419 121.223 0.075 0.000 2.490 192 L HA 0.107 4.450 4.340 0.005 0.000 0.274 192 L C 0.142 177.081 176.870 0.115 0.000 1.201 192 L CA -0.357 54.517 54.840 0.057 0.000 0.869 192 L CB 0.239 42.311 42.059 0.021 0.000 1.123 192 L HN 0.691 nan 8.230 nan 0.000 0.484 193 L N 5.713 126.975 121.223 0.066 0.000 2.455 193 L HA 0.203 4.546 4.340 0.005 0.000 0.272 193 L C 0.081 176.981 176.870 0.049 0.000 1.174 193 L CA 0.483 55.364 54.840 0.068 0.000 0.869 193 L CB 0.132 42.160 42.059 -0.052 0.000 1.130 193 L HN 0.660 nan 8.230 nan 0.000 0.474 194 K N 2.173 122.616 120.400 0.071 0.000 2.495 194 K HA 0.454 4.777 4.320 0.005 0.000 0.268 194 K C -0.769 175.823 176.600 -0.013 0.000 1.008 194 K CA -0.848 55.413 56.287 -0.044 0.000 0.882 194 K CB 1.372 33.761 32.500 -0.186 0.000 1.443 194 K HN 0.366 nan 8.250 nan 0.000 0.447 195 D N 0.983 121.369 120.400 -0.022 0.000 2.360 195 D HA -0.001 4.642 4.640 0.005 0.000 0.210 195 D C 0.252 176.601 176.300 0.081 0.000 1.047 195 D CA 0.633 54.657 54.000 0.039 0.000 0.854 195 D CB 0.522 41.333 40.800 0.019 0.000 0.936 195 D HN 0.721 nan 8.370 nan 0.000 0.514 196 T N -1.817 112.711 114.554 -0.043 0.000 2.897 196 T HA 0.383 4.736 4.350 0.005 0.000 0.278 196 T C 0.472 174.992 174.700 -0.300 0.000 0.981 196 T CA -0.790 61.265 62.100 -0.075 0.000 0.973 196 T CB 2.037 70.823 68.868 -0.138 0.000 1.092 196 T HN -0.208 nan 8.240 nan 0.000 0.543 197 V N 0.986 120.675 119.914 -0.374 0.000 2.686 197 V HA 0.312 4.435 4.120 0.005 0.000 0.295 197 V C -1.178 174.565 176.094 -0.584 0.000 1.055 197 V CA -0.565 61.333 62.300 -0.669 0.000 1.050 197 V CB -0.112 31.447 31.823 -0.440 0.000 0.984 197 V HN 0.760 nan 8.190 nan 0.000 0.482 198 Y N 3.518 123.437 120.300 -0.634 0.000 2.323 198 Y HA 0.406 4.958 4.550 0.004 0.000 0.331 198 Y C 1.272 176.923 175.900 -0.414 0.000 1.092 198 Y CA 0.031 57.767 58.100 -0.606 0.000 1.150 198 Y CB 1.882 39.679 38.460 -1.105 0.000 1.200 198 Y HN 0.731 nan 8.280 nan 0.000 0.472 199 T N -2.921 111.657 114.554 0.041 0.000 3.091 199 T HA 0.135 4.488 4.350 0.005 0.000 0.277 199 T C -0.472 174.480 174.700 0.420 0.000 0.996 199 T CA -0.433 61.817 62.100 0.250 0.000 0.897 199 T CB -0.210 68.745 68.868 0.145 0.000 1.109 199 T HN 0.621 nan 8.240 nan 0.000 0.534 200 D N 0.493 121.082 120.400 0.315 0.000 2.457 200 D HA 0.541 5.184 4.640 0.005 0.000 0.240 200 D C -1.402 174.979 176.300 0.135 0.000 1.041 200 D CA -0.853 53.303 54.000 0.261 0.000 0.861 200 D CB 2.291 43.189 40.800 0.163 0.000 1.394 200 D HN 0.124 nan 8.370 nan 0.000 0.473 201 F N 1.038 120.796 119.950 -0.320 0.000 2.651 201 F HA 0.241 4.770 4.527 0.004 0.000 0.329 201 F C -1.441 174.142 175.800 -0.362 0.000 1.186 201 F CA -0.788 56.846 58.000 -0.609 0.000 1.046 201 F CB 2.129 40.134 39.000 -1.659 0.000 1.296 201 F HN 0.278 nan 8.300 nan 0.000 0.497 202 D N 3.324 123.237 120.400 -0.812 0.000 2.650 202 D HA 0.301 4.944 4.640 0.005 0.000 0.265 202 D C 0.682 176.488 176.300 -0.824 0.000 1.339 202 D CA 0.352 53.973 54.000 -0.632 0.000 0.816 202 D CB 0.372 40.986 40.800 -0.310 0.000 1.091 202 D HN 0.678 nan 8.370 nan 0.000 0.483 203 G N -0.944 106.890 108.800 -1.611 0.000 2.494 203 G HA2 0.320 4.283 3.960 0.005 0.000 0.270 203 G HA3 0.320 4.283 3.960 0.005 0.000 0.270 203 G C -0.059 174.494 174.900 -0.579 0.000 1.423 203 G CA -0.339 44.144 45.100 -1.028 0.000 1.055 203 G HN 0.160 nan 8.290 nan 0.000 0.536 204 T N 0.047 114.515 114.554 -0.143 0.000 2.749 204 T HA 0.218 4.571 4.350 0.005 0.000 0.295 204 T C 1.471 176.354 174.700 0.304 0.000 0.936 204 T CA -0.318 61.827 62.100 0.075 0.000 1.060 204 T CB 1.812 70.731 68.868 0.085 0.000 0.904 204 T HN 0.528 nan 8.240 nan 0.000 0.500 205 R N 2.573 123.240 120.500 0.278 0.000 2.091 205 R HA -0.110 4.233 4.340 0.005 0.000 0.238 205 R C 2.193 178.676 176.300 0.304 0.000 1.136 205 R CA 1.764 58.065 56.100 0.336 0.000 0.959 205 R CB -0.468 29.991 30.300 0.265 0.000 0.856 205 R HN 0.645 nan 8.270 nan 0.000 0.437 206 V N -2.242 117.842 119.914 0.284 0.000 3.305 206 V HA -0.099 4.024 4.120 0.005 0.000 0.269 206 V C 0.984 177.211 176.094 0.221 0.000 1.157 206 V CA 1.198 63.635 62.300 0.228 0.000 1.157 206 V CB -0.716 31.196 31.823 0.149 0.000 0.772 206 V HN 0.270 nan 8.190 nan 0.000 0.498 207 Y N 1.421 121.864 120.300 0.238 0.000 2.467 207 Y HA 0.381 4.933 4.550 0.005 0.000 0.250 207 Y C 1.599 177.695 175.900 0.326 0.000 1.155 207 Y CA 0.227 58.490 58.100 0.273 0.000 1.249 207 Y CB 0.434 39.004 38.460 0.184 0.000 1.146 207 Y HN 0.411 nan 8.280 nan 0.000 0.524 208 S N 1.702 117.586 115.700 0.306 0.000 2.586 208 S HA 0.456 4.929 4.470 0.005 0.000 0.274 208 S C -2.725 171.673 174.600 -0.338 0.000 1.281 208 S CA -1.587 56.535 58.200 -0.131 0.000 1.035 208 S CB 1.642 64.699 63.200 -0.238 0.000 0.962 208 S HN -0.069 nan 8.310 nan 0.000 0.512 209 P HA 0.341 nan 4.420 nan 0.000 0.278 209 P C -2.149 174.674 177.300 -0.796 0.000 1.258 209 P CA -1.946 60.367 63.100 -1.312 0.000 0.811 209 P CB 0.378 31.562 31.700 -0.860 0.000 1.063 210 P HA -0.161 nan 4.420 nan 0.000 0.220 210 P C 1.306 178.416 177.300 -0.318 0.000 1.148 210 P CA 1.550 64.333 63.100 -0.528 0.000 0.803 210 P CB -0.108 31.288 31.700 -0.506 0.000 0.782 211 E N -0.477 119.604 120.200 -0.198 0.000 2.204 211 E HA -0.192 4.161 4.350 0.005 0.000 0.194 211 E C 2.107 178.773 176.600 0.109 0.000 0.989 211 E CA 0.823 57.252 56.400 0.049 0.000 0.824 211 E CB -1.458 28.366 29.700 0.207 0.000 0.756 211 E HN 0.441 nan 8.360 nan 0.000 0.477 212 W N 1.740 122.959 121.300 -0.135 0.000 2.407 212 W HA -0.125 4.537 4.660 0.003 0.000 0.305 212 W C 1.748 178.259 176.519 -0.013 0.000 1.196 212 W CA 0.623 57.919 57.345 -0.082 0.000 1.311 212 W CB -0.005 29.230 29.460 -0.375 0.000 1.135 212 W HN -0.077 nan 8.180 nan 0.000 0.514 213 I N 1.583 122.037 120.570 -0.193 0.000 2.151 213 I HA -0.299 3.874 4.170 0.005 0.000 0.243 213 I C 2.522 178.439 176.117 -0.333 0.000 1.080 213 I CA 1.703 62.854 61.300 -0.248 0.000 1.339 213 I CB -1.498 36.393 38.000 -0.181 0.000 1.039 213 I HN 0.090 nan 8.210 nan 0.000 0.409 214 R N -0.830 119.412 120.500 -0.431 0.000 2.075 214 R HA -0.073 4.270 4.340 0.005 0.000 0.226 214 R C 1.740 177.658 176.300 -0.637 0.000 1.114 214 R CA 1.245 56.947 56.100 -0.664 0.000 0.972 214 R CB -0.107 29.526 30.300 -1.112 0.000 0.869 214 R HN 0.399 nan 8.270 nan 0.000 0.437 215 Y N -2.243 117.964 120.300 -0.154 0.000 2.471 215 Y HA 0.207 4.759 4.550 0.004 0.000 0.249 215 Y C -0.187 175.652 175.900 -0.101 0.000 1.116 215 Y CA -0.573 57.453 58.100 -0.124 0.000 1.240 215 Y CB 0.615 39.052 38.460 -0.038 0.000 1.251 215 Y HN 0.038 nan 8.280 nan 0.000 0.527 216 H N 0.893 119.772 119.070 -0.317 0.000 2.741 216 H HA -0.158 4.400 4.556 0.004 0.000 0.305 216 H C -0.576 174.831 175.328 0.132 0.000 1.169 216 H CA 0.087 55.799 56.048 -0.560 0.000 1.144 216 H CB -1.431 28.017 29.762 -0.524 0.000 1.397 216 H HN 0.418 nan 8.280 nan 0.000 0.409 217 R N 0.191 120.944 120.500 0.423 0.000 2.604 217 R HA 0.545 4.888 4.340 0.005 0.000 0.281 217 R C -0.935 175.619 176.300 0.424 0.000 1.020 217 R CA -0.942 55.363 56.100 0.343 0.000 0.899 217 R CB 2.440 32.847 30.300 0.178 0.000 1.205 217 R HN 0.190 nan 8.270 nan 0.000 0.450 218 Y N -1.652 118.748 120.300 0.166 0.000 2.638 218 Y HA 0.547 5.100 4.550 0.004 0.000 0.335 218 Y C -1.238 174.667 175.900 0.009 0.000 1.155 218 Y CA -1.365 56.805 58.100 0.115 0.000 1.046 218 Y CB 1.040 39.531 38.460 0.053 0.000 1.303 218 Y HN 0.489 nan 8.280 nan 0.000 0.460 219 H N 0.085 119.314 119.070 0.265 0.000 2.533 219 H HA 0.522 5.081 4.556 0.006 0.000 0.343 219 H C 0.898 176.430 175.328 0.340 0.000 1.160 219 H CA 0.023 56.221 56.048 0.250 0.000 1.218 219 H CB 2.123 31.977 29.762 0.154 0.000 1.566 219 H HN 1.017 nan 8.280 nan 0.000 0.522 220 G N 1.097 110.156 108.800 0.431 0.000 2.433 220 G HA2 -0.231 3.732 3.960 0.005 0.000 0.216 220 G HA3 -0.231 3.732 3.960 0.005 0.000 0.216 220 G C 1.421 176.450 174.900 0.215 0.000 1.186 220 G CA 0.477 45.722 45.100 0.241 0.000 0.779 220 G HN 0.518 nan 8.290 nan 0.000 0.543 221 R N 0.723 121.354 120.500 0.218 0.000 2.066 221 R HA -0.038 4.305 4.340 0.005 0.000 0.232 221 R C 3.120 179.613 176.300 0.321 0.000 1.131 221 R CA 1.659 57.944 56.100 0.308 0.000 0.955 221 R CB -0.371 30.094 30.300 0.274 0.000 0.851 221 R HN 0.517 nan 8.270 nan 0.000 0.432 222 S N 0.683 116.535 115.700 0.254 0.000 2.402 222 S HA -0.026 4.447 4.470 0.005 0.000 0.229 222 S C 2.223 176.957 174.600 0.224 0.000 1.021 222 S CA 0.797 59.122 58.200 0.209 0.000 0.974 222 S CB -0.106 63.206 63.200 0.187 0.000 0.800 222 S HN 0.353 nan 8.310 nan 0.000 0.484 223 A N 2.105 125.064 122.820 0.232 0.000 1.930 223 A HA 0.364 4.687 4.320 0.005 0.000 0.217 223 A C 2.509 180.202 177.584 0.181 0.000 1.175 223 A CA 1.515 53.638 52.037 0.143 0.000 0.627 223 A CB -1.390 17.622 19.000 0.020 0.000 0.815 223 A HN 0.789 nan 8.150 nan 0.000 0.443 224 A N -0.464 122.493 122.820 0.228 0.000 1.902 224 A HA -0.022 4.301 4.320 0.005 0.000 0.217 224 A C 2.212 179.912 177.584 0.193 0.000 1.181 224 A CA 1.812 54.010 52.037 0.267 0.000 0.623 224 A CB -0.919 18.356 19.000 0.457 0.000 0.818 224 A HN 0.382 nan 8.150 nan 0.000 0.443 225 V N -1.040 118.948 119.914 0.124 0.000 2.343 225 V HA -0.260 3.863 4.120 0.005 0.000 0.247 225 V C 2.241 178.366 176.094 0.052 0.000 1.051 225 V CA 1.729 63.996 62.300 -0.056 0.000 1.036 225 V CB -0.950 30.785 31.823 -0.146 0.000 0.654 225 V HN 0.852 nan 8.190 nan 0.000 0.451 226 W N 1.724 123.021 121.300 -0.005 0.000 2.317 226 W HA -0.300 4.363 4.660 0.006 0.000 0.318 226 W C 2.816 179.364 176.519 0.047 0.000 1.227 226 W CA 2.885 60.238 57.345 0.015 0.000 1.269 226 W CB -0.615 28.851 29.460 0.010 0.000 1.155 226 W HN 0.510 nan 8.180 nan 0.000 0.484 227 S N 0.671 116.543 115.700 0.287 0.000 2.399 227 S HA -0.237 4.236 4.470 0.005 0.000 0.231 227 S C 2.075 176.788 174.600 0.189 0.000 1.022 227 S CA 1.586 59.959 58.200 0.288 0.000 0.983 227 S CB -1.056 62.332 63.200 0.314 0.000 0.803 227 S HN 0.364 nan 8.310 nan 0.000 0.480 228 L N 1.349 122.646 121.223 0.125 0.000 2.093 228 L HA 0.077 4.420 4.340 0.005 0.000 0.208 228 L C 3.019 179.974 176.870 0.141 0.000 1.085 228 L CA 1.057 56.017 54.840 0.200 0.000 0.755 228 L CB -1.138 40.994 42.059 0.122 0.000 0.904 228 L HN 0.526 nan 8.230 nan 0.000 0.435 229 G N 0.414 109.161 108.800 -0.087 0.000 2.418 229 G HA2 -0.212 3.751 3.960 0.005 0.000 0.217 229 G HA3 -0.212 3.751 3.960 0.005 0.000 0.217 229 G C 1.520 176.231 174.900 -0.316 0.000 1.158 229 G CA 0.453 45.398 45.100 -0.258 0.000 0.771 229 G HN 0.142 nan 8.290 nan 0.000 0.545 230 I N 0.564 120.904 120.570 -0.383 0.000 2.179 230 I HA -0.104 4.069 4.170 0.005 0.000 0.242 230 I C 2.664 178.676 176.117 -0.174 0.000 1.088 230 I CA 0.828 61.874 61.300 -0.424 0.000 1.357 230 I CB -1.145 36.514 38.000 -0.568 0.000 1.051 230 I HN 0.161 nan 8.210 nan 0.000 0.409 231 L N 0.669 121.936 121.223 0.074 0.000 2.046 231 L HA -0.198 4.145 4.340 0.005 0.000 0.208 231 L C 2.349 179.259 176.870 0.066 0.000 1.077 231 L CA 1.630 56.602 54.840 0.220 0.000 0.747 231 L CB -0.753 41.503 42.059 0.329 0.000 0.896 231 L HN 0.141 nan 8.230 nan 0.000 0.432 232 L N -1.437 119.716 121.223 -0.117 0.000 2.017 232 L HA -0.224 4.119 4.340 0.005 0.000 0.208 232 L C 2.381 179.105 176.870 -0.243 0.000 1.073 232 L CA 1.917 56.521 54.840 -0.394 0.000 0.745 232 L CB -1.182 40.325 42.059 -0.920 0.000 0.894 232 L HN 0.456 nan 8.230 nan 0.000 0.432 233 Y N 0.538 120.648 120.300 -0.317 0.000 2.114 233 Y HA -0.338 4.215 4.550 0.005 0.000 0.282 233 Y C 2.457 178.236 175.900 -0.202 0.000 1.165 233 Y CA 2.287 60.218 58.100 -0.282 0.000 1.148 233 Y CB -0.518 37.687 38.460 -0.426 0.000 0.972 233 Y HN 0.491 nan 8.280 nan 0.000 0.504 234 D N -0.524 119.916 120.400 0.067 0.000 2.123 234 D HA -0.243 4.400 4.640 0.005 0.000 0.196 234 D C 2.123 178.429 176.300 0.009 0.000 0.992 234 D CA 2.024 56.060 54.000 0.061 0.000 0.833 234 D CB -0.224 40.644 40.800 0.113 0.000 0.954 234 D HN 0.455 nan 8.370 nan 0.000 0.455 235 M N -0.390 119.218 119.600 0.014 0.000 2.086 235 M HA -0.127 4.356 4.480 0.005 0.000 0.261 235 M C 2.260 178.537 176.300 -0.038 0.000 1.067 235 M CA 1.460 56.782 55.300 0.038 0.000 1.116 235 M CB -0.131 32.520 32.600 0.084 0.000 1.348 235 M HN 0.135 nan 8.290 nan 0.000 0.407 236 V N -4.451 115.383 119.914 -0.133 0.000 3.235 236 V HA -0.040 4.083 4.120 0.005 0.000 0.259 236 V C 1.547 177.516 176.094 -0.208 0.000 1.133 236 V CA 0.766 62.969 62.300 -0.162 0.000 1.128 236 V CB -0.668 31.027 31.823 -0.212 0.000 0.757 236 V HN 0.533 nan 8.190 nan 0.000 0.469 237 C N 0.708 119.824 119.300 -0.306 0.000 3.019 237 C HA 0.679 5.142 4.460 0.005 0.000 0.295 237 C C 2.127 177.022 174.990 -0.158 0.000 1.256 237 C CA 0.356 59.185 59.018 -0.314 0.000 1.706 237 C CB -0.258 27.067 27.740 -0.693 0.000 2.153 237 C HN 0.926 nan 8.230 nan 0.000 0.618 238 G N 1.246 109.982 108.800 -0.107 0.000 2.179 238 G HA2 -0.172 3.791 3.960 0.005 0.000 0.260 238 G HA3 -0.172 3.791 3.960 0.005 0.000 0.260 238 G C -0.430 174.450 174.900 -0.033 0.000 0.977 238 G CA 0.760 45.824 45.100 -0.059 0.000 0.641 238 G HN 0.513 nan 8.290 nan 0.000 0.533 239 D N -0.751 119.651 120.400 0.003 0.000 2.622 239 D HA 0.478 5.121 4.640 0.005 0.000 0.255 239 D C 0.627 176.985 176.300 0.096 0.000 1.246 239 D CA -0.269 53.756 54.000 0.042 0.000 0.795 239 D CB 1.204 42.022 40.800 0.031 0.000 1.369 239 D HN 0.657 nan 8.370 nan 0.000 0.425 240 I N -0.557 120.018 120.570 0.008 0.000 2.779 240 I HA 0.389 4.562 4.170 0.005 0.000 0.285 240 I C -1.511 174.383 176.117 -0.371 0.000 1.134 240 I CA -1.268 59.931 61.300 -0.168 0.000 1.398 240 I CB 0.887 38.739 38.000 -0.246 0.000 1.404 240 I HN 0.181 nan 8.210 nan 0.000 0.587 241 P HA 0.083 nan 4.420 nan 0.000 0.224 241 P C -0.175 176.520 177.300 -1.010 0.000 1.157 241 P CA 1.010 63.196 63.100 -1.523 0.000 0.799 241 P CB 0.068 30.219 31.700 -2.582 0.000 0.809 242 F N -1.464 118.281 119.950 -0.341 0.000 2.556 242 F HA 0.333 4.863 4.527 0.005 0.000 0.314 242 F C 1.441 177.118 175.800 -0.206 0.000 1.106 242 F CA -0.912 56.952 58.000 -0.227 0.000 0.911 242 F CB 2.331 41.253 39.000 -0.129 0.000 1.190 242 F HN -0.348 nan 8.300 nan 0.000 0.448 243 E N 0.536 120.665 120.200 -0.118 0.000 2.256 243 E HA 0.080 4.433 4.350 0.005 0.000 0.198 243 E C 0.036 176.559 176.600 -0.127 0.000 0.908 243 E CA 0.503 56.774 56.400 -0.214 0.000 0.915 243 E CB 0.151 29.589 29.700 -0.437 0.000 0.890 243 E HN 0.575 nan 8.360 nan 0.000 0.484 244 H N 0.371 119.496 119.070 0.092 0.000 2.567 244 H HA 0.405 4.963 4.556 0.005 0.000 0.345 244 H C 0.375 175.717 175.328 0.024 0.000 1.169 244 H CA -0.294 55.786 56.048 0.054 0.000 1.227 244 H CB 1.164 30.946 29.762 0.034 0.000 1.607 244 H HN 0.092 nan 8.280 nan 0.000 0.534 245 D N 1.315 121.794 120.400 0.132 0.000 2.172 245 D HA -0.163 4.480 4.640 0.005 0.000 0.196 245 D C 1.405 177.686 176.300 -0.031 0.000 0.999 245 D CA 1.499 55.515 54.000 0.026 0.000 0.856 245 D CB 0.048 40.853 40.800 0.008 0.000 0.934 245 D HN 0.613 nan 8.370 nan 0.000 0.453 246 E N 0.616 120.824 120.200 0.014 0.000 2.204 246 E HA -0.099 4.254 4.350 0.005 0.000 0.194 246 E C 1.905 178.471 176.600 -0.057 0.000 0.989 246 E CA 0.706 57.094 56.400 -0.020 0.000 0.824 246 E CB -0.165 29.546 29.700 0.018 0.000 0.756 246 E HN 0.451 nan 8.360 nan 0.000 0.477 247 E N 0.413 120.586 120.200 -0.045 0.000 2.076 247 E HA -0.065 4.288 4.350 0.005 0.000 0.190 247 E C 2.078 178.331 176.600 -0.578 0.000 0.979 247 E CA 0.618 56.929 56.400 -0.149 0.000 0.807 247 E CB -0.105 29.610 29.700 0.025 0.000 0.761 247 E HN 0.252 nan 8.360 nan 0.000 0.454 248 I N 1.894 122.161 120.570 -0.504 0.000 2.127 248 I HA -0.272 3.901 4.170 0.005 0.000 0.241 248 I C 2.704 178.550 176.117 -0.451 0.000 1.075 248 I CA 1.288 62.227 61.300 -0.602 0.000 1.334 248 I CB -0.449 37.426 38.000 -0.208 0.000 1.040 248 I HN 0.195 nan 8.210 nan 0.000 0.405 249 I N -1.517 118.872 120.570 -0.302 0.000 2.928 249 I HA 0.055 4.228 4.170 0.005 0.000 0.266 249 I C 2.257 178.264 176.117 -0.183 0.000 1.234 249 I CA 1.264 62.420 61.300 -0.240 0.000 1.483 249 I CB -0.829 37.045 38.000 -0.210 0.000 1.097 249 I HN 0.089 nan 8.210 nan 0.000 0.455 250 G N 1.237 109.921 108.800 -0.193 0.000 2.408 250 G HA2 0.084 4.047 3.960 0.005 0.000 0.215 250 G HA3 0.084 4.047 3.960 0.005 0.000 0.215 250 G C 1.516 176.341 174.900 -0.125 0.000 1.156 250 G CA 0.651 45.677 45.100 -0.123 0.000 0.793 250 G HN 0.727 nan 8.290 nan 0.000 0.535 251 G N -0.541 108.107 108.800 -0.255 0.000 2.187 251 G HA2 -0.314 3.649 3.960 0.005 0.000 0.261 251 G HA3 -0.314 3.649 3.960 0.005 0.000 0.261 251 G C 0.337 175.241 174.900 0.007 0.000 1.000 251 G CA 0.577 45.597 45.100 -0.134 0.000 0.718 251 G HN 0.596 nan 8.290 nan 0.000 0.519 252 Q N -0.275 119.507 119.800 -0.030 0.000 2.286 252 Q HA 0.395 4.738 4.340 0.005 0.000 0.267 252 Q C 0.115 176.045 176.000 -0.117 0.000 1.028 252 Q CA -0.125 55.600 55.803 -0.130 0.000 0.901 252 Q CB 1.321 29.961 28.738 -0.163 0.000 1.183 252 Q HN 0.202 nan 8.270 nan 0.000 0.392 253 V N 5.382 125.139 119.914 -0.262 0.000 2.333 253 V HA 0.282 4.405 4.120 0.005 0.000 0.274 253 V C -0.526 175.289 176.094 -0.465 0.000 1.028 253 V CA -0.392 61.711 62.300 -0.329 0.000 0.851 253 V CB 0.000 31.639 31.823 -0.307 0.000 1.000 253 V HN 0.527 nan 8.190 nan 0.000 0.456 254 F N 4.370 124.223 119.950 -0.162 0.000 2.421 254 F HA 0.612 5.141 4.527 0.005 0.000 0.337 254 F C -0.024 175.699 175.800 -0.129 0.000 1.105 254 F CA -0.789 57.180 58.000 -0.052 0.000 1.049 254 F CB 1.276 40.274 39.000 -0.003 0.000 1.139 254 F HN 0.293 nan 8.300 nan 0.000 0.479 255 F N 2.767 122.873 119.950 0.260 0.000 2.410 255 F HA 0.381 4.911 4.527 0.005 0.000 0.349 255 F C 1.260 177.107 175.800 0.078 0.000 1.117 255 F CA -0.592 57.483 58.000 0.125 0.000 1.104 255 F CB 1.412 40.412 39.000 -0.001 0.000 1.122 255 F HN 0.447 nan 8.300 nan 0.000 0.483 256 R N 0.337 120.927 120.500 0.150 0.000 2.265 256 R HA 0.237 4.580 4.340 0.005 0.000 0.194 256 R C -0.076 176.247 176.300 0.039 0.000 0.931 256 R CA 0.199 56.345 56.100 0.077 0.000 1.032 256 R CB 0.189 30.514 30.300 0.043 0.000 0.980 256 R HN 0.428 nan 8.270 nan 0.000 0.497 257 Q N 1.300 121.117 119.800 0.028 0.000 2.399 257 Q HA 0.279 4.622 4.340 0.005 0.000 0.276 257 Q C -1.068 174.924 176.000 -0.014 0.000 1.098 257 Q CA -1.314 54.481 55.803 -0.013 0.000 0.827 257 Q CB 2.201 30.901 28.738 -0.063 0.000 1.386 257 Q HN -0.078 nan 8.270 nan 0.000 0.443 258 R N 0.702 121.180 120.500 -0.038 0.000 2.446 258 R HA 0.265 4.608 4.340 0.005 0.000 0.314 258 R C -1.315 174.919 176.300 -0.111 0.000 1.003 258 R CA 0.353 56.414 56.100 -0.065 0.000 1.018 258 R CB -0.309 29.963 30.300 -0.047 0.000 0.945 258 R HN 0.308 nan 8.270 nan 0.000 0.419 259 V N 4.953 124.748 119.914 -0.198 0.000 2.709 259 V HA 0.359 4.482 4.120 0.005 0.000 0.308 259 V C 0.066 175.985 176.094 -0.291 0.000 1.062 259 V CA -0.502 61.627 62.300 -0.285 0.000 0.901 259 V CB 1.904 33.443 31.823 -0.474 0.000 1.003 259 V HN 1.038 nan 8.190 nan 0.000 0.425 263 C N 2.123 121.241 119.300 -0.305 0.000 2.446 263 C HA -0.056 4.407 4.460 0.005 0.000 0.277 263 C C 2.585 177.268 174.990 -0.512 0.000 1.275 263 C CA 1.510 60.004 59.018 -0.873 0.000 1.727 263 C CB -0.602 26.422 27.740 -1.193 0.000 2.010 263 C HN 0.385 nan 8.230 nan 0.000 0.486 264 Q N -0.794 118.754 119.800 -0.420 0.000 2.096 264 Q HA -0.251 4.092 4.340 0.005 0.000 0.204 264 Q C 2.243 178.204 176.000 -0.065 0.000 0.982 264 Q CA 2.006 57.590 55.803 -0.366 0.000 0.850 264 Q CB -0.580 27.828 28.738 -0.550 0.000 0.901 264 Q HN 0.812 nan 8.270 nan 0.000 0.422 265 H N 0.662 119.686 119.070 -0.078 0.000 2.321 265 H HA -0.153 4.406 4.556 0.005 0.000 0.300 265 H C 2.142 177.528 175.328 0.096 0.000 1.087 265 H CA 1.514 57.592 56.048 0.051 0.000 1.319 265 H CB 0.011 29.856 29.762 0.138 0.000 1.379 265 H HN 0.210 nan 8.280 nan 0.000 0.501 266 L N 1.134 122.370 121.223 0.021 0.000 2.017 266 L HA -0.122 4.221 4.340 0.005 0.000 0.208 266 L C 2.573 179.376 176.870 -0.112 0.000 1.073 266 L CA 1.350 56.091 54.840 -0.164 0.000 0.745 266 L CB -0.889 40.831 42.059 -0.563 0.000 0.894 266 L HN 0.286 nan 8.230 nan 0.000 0.432 267 I N -0.661 119.807 120.570 -0.170 0.000 2.127 267 I HA -0.331 3.842 4.170 0.005 0.000 0.241 267 I C 2.643 178.718 176.117 -0.070 0.000 1.075 267 I CA 1.433 62.654 61.300 -0.133 0.000 1.334 267 I CB -0.364 37.624 38.000 -0.020 0.000 1.040 267 I HN 0.246 nan 8.210 nan 0.000 0.405 268 R N -0.544 119.953 120.500 -0.005 0.000 2.120 268 R HA -0.226 4.117 4.340 0.005 0.000 0.234 268 R C 2.109 178.438 176.300 0.050 0.000 1.123 268 R CA 1.495 57.596 56.100 0.000 0.000 0.975 268 R CB -0.385 29.917 30.300 0.003 0.000 0.866 268 R HN 0.465 nan 8.270 nan 0.000 0.446 269 W N 0.894 122.072 121.300 -0.203 0.000 2.407 269 W HA -0.143 4.520 4.660 0.005 0.000 0.305 269 W C 1.971 178.446 176.519 -0.073 0.000 1.196 269 W CA 0.077 57.332 57.345 -0.150 0.000 1.311 269 W CB -0.900 28.453 29.460 -0.178 0.000 1.135 269 W HN -0.004 nan 8.180 nan 0.000 0.514 270 C N 0.266 119.559 119.300 -0.011 0.000 2.411 270 C HA -0.143 4.319 4.460 0.005 0.000 0.279 270 C C 2.376 177.311 174.990 -0.092 0.000 1.288 270 C CA 0.738 59.679 59.018 -0.128 0.000 1.764 270 C CB -1.516 26.126 27.740 -0.164 0.000 1.974 270 C HN 0.118 nan 8.230 nan 0.000 0.498 271 L N 0.916 122.054 121.223 -0.143 0.000 2.783 271 L HA 0.257 4.600 4.340 0.005 0.000 0.236 271 L C 1.124 178.106 176.870 0.186 0.000 1.225 271 L CA -0.485 54.203 54.840 -0.252 0.000 1.026 271 L CB -0.701 41.078 42.059 -0.466 0.000 1.314 271 L HN 0.169 nan 8.230 nan 0.000 0.489 272 A N 0.138 123.099 122.820 0.236 0.000 2.540 272 A HA 0.114 4.437 4.320 0.005 0.000 0.239 272 A C 1.345 179.120 177.584 0.318 0.000 1.061 272 A CA -0.067 52.124 52.037 0.256 0.000 0.758 272 A CB 0.370 19.521 19.000 0.253 0.000 0.991 272 A HN 0.400 nan 8.150 nan 0.000 0.502 273 L N 1.641 122.998 121.223 0.224 0.000 2.046 273 L HA -0.118 4.225 4.340 0.005 0.000 0.208 273 L C 1.402 178.336 176.870 0.106 0.000 1.077 273 L CA 1.244 56.172 54.840 0.147 0.000 0.747 273 L CB -0.264 41.839 42.059 0.073 0.000 0.896 273 L HN 0.688 nan 8.230 nan 0.000 0.432 274 R N 0.062 120.634 120.500 0.120 0.000 2.267 274 R HA 0.089 4.432 4.340 0.005 0.000 0.319 274 R C -1.541 174.837 176.300 0.130 0.000 1.067 274 R CA -1.529 54.637 56.100 0.111 0.000 0.936 274 R CB 0.643 31.002 30.300 0.099 0.000 1.006 274 R HN -0.079 nan 8.270 nan 0.000 0.452 275 P HA -0.235 nan 4.420 nan 0.000 0.216 275 P C 1.036 178.406 177.300 0.116 0.000 1.150 275 P CA 1.436 64.616 63.100 0.134 0.000 0.843 275 P CB 0.208 31.992 31.700 0.141 0.000 0.787 276 S N -1.720 114.037 115.700 0.095 0.000 2.474 276 S HA -0.115 4.358 4.470 0.005 0.000 0.235 276 S C 1.397 176.071 174.600 0.122 0.000 0.997 276 S CA 1.102 59.353 58.200 0.085 0.000 0.949 276 S CB -0.960 62.276 63.200 0.060 0.000 0.766 276 S HN 0.076 nan 8.310 nan 0.000 0.517 277 D N 1.320 121.810 120.400 0.150 0.000 2.349 277 D HA 0.165 4.808 4.640 0.005 0.000 0.215 277 D C 0.618 177.093 176.300 0.291 0.000 1.016 277 D CA 0.190 54.321 54.000 0.219 0.000 0.870 277 D CB 0.068 40.986 40.800 0.197 0.000 0.917 277 D HN 0.486 nan 8.370 nan 0.000 0.524 278 R N 1.397 121.988 120.500 0.152 0.000 2.531 278 R HA 0.281 4.624 4.340 0.005 0.000 0.273 278 R C -2.164 173.985 176.300 -0.252 0.000 1.070 278 R CA -1.334 54.752 56.100 -0.024 0.000 1.112 278 R CB 0.389 30.697 30.300 0.014 0.000 1.049 278 R HN -0.000 nan 8.270 nan 0.000 0.508 279 P HA 0.000 nan 4.420 nan 0.000 0.274 279 P C -0.337 176.722 177.300 -0.401 0.000 1.231 279 P CA -0.292 62.274 63.100 -0.891 0.000 0.790 279 P CB 0.687 31.419 31.700 -1.612 0.000 0.951 280 T N -1.417 113.010 114.554 -0.211 0.000 2.788 280 T HA 0.173 4.526 4.350 0.005 0.000 0.287 280 T C 1.154 175.797 174.700 -0.094 0.000 1.007 280 T CA -0.167 61.908 62.100 -0.042 0.000 1.005 280 T CB -0.140 68.767 68.868 0.065 0.000 1.012 280 T HN 0.116 nan 8.240 nan 0.000 0.530 281 F N 0.195 120.104 119.950 -0.068 0.000 2.161 281 F HA 0.012 4.542 4.527 0.005 0.000 0.300 281 F C 2.700 178.451 175.800 -0.081 0.000 1.089 281 F CA 1.747 59.687 58.000 -0.099 0.000 1.282 281 F CB -0.575 38.359 39.000 -0.110 0.000 1.010 281 F HN 0.837 nan 8.300 nan 0.000 0.485 282 E N 0.473 120.755 120.200 0.137 0.000 2.058 282 E HA -0.244 4.109 4.350 0.005 0.000 0.194 282 E C 2.010 178.669 176.600 0.098 0.000 0.997 282 E CA 1.661 58.121 56.400 0.100 0.000 0.801 282 E CB -0.129 29.632 29.700 0.101 0.000 0.746 282 E HN 0.500 nan 8.360 nan 0.000 0.450 283 E N 0.234 120.470 120.200 0.061 0.000 2.110 283 E HA -0.179 4.174 4.350 0.005 0.000 0.193 283 E C 2.222 178.880 176.600 0.097 0.000 0.988 283 E CA 1.186 57.638 56.400 0.087 0.000 0.804 283 E CB -0.086 29.594 29.700 -0.033 0.000 0.745 283 E HN 0.396 nan 8.360 nan 0.000 0.458 284 I N 1.140 121.681 120.570 -0.048 0.000 2.179 284 I HA -0.321 3.852 4.170 0.005 0.000 0.242 284 I C 2.418 178.666 176.117 0.219 0.000 1.088 284 I CA 1.366 62.689 61.300 0.038 0.000 1.357 284 I CB -0.255 37.670 38.000 -0.124 0.000 1.051 284 I HN 0.112 nan 8.210 nan 0.000 0.409 285 Q N 0.203 120.087 119.800 0.140 0.000 2.297 285 Q HA -0.096 4.247 4.340 0.005 0.000 0.204 285 Q C 1.310 177.534 176.000 0.373 0.000 0.962 285 Q CA 0.750 56.692 55.803 0.232 0.000 0.879 285 Q CB -0.058 28.657 28.738 -0.039 0.000 0.947 285 Q HN 0.480 nan 8.270 nan 0.000 0.462 286 N N -0.072 118.804 118.700 0.293 0.000 2.336 286 N HA -0.056 4.687 4.740 0.005 0.000 0.189 286 N C -0.033 175.659 175.510 0.302 0.000 1.113 286 N CA 0.248 53.460 53.050 0.270 0.000 0.858 286 N CB 0.081 38.694 38.487 0.210 0.000 0.970 286 N HN 0.269 nan 8.380 nan 0.000 0.471 287 H N 1.713 120.964 119.070 0.300 0.000 2.815 287 H HA 0.054 4.613 4.556 0.005 0.000 0.350 287 H C -1.460 174.033 175.328 0.274 0.000 1.080 287 H CA -0.995 55.256 56.048 0.339 0.000 1.433 287 H CB 1.571 31.597 29.762 0.441 0.000 1.432 287 H HN -0.086 nan 8.280 nan 0.000 0.592 288 P HA -0.182 nan 4.420 nan 0.000 0.217 288 P C 1.348 178.824 177.300 0.293 0.000 1.151 288 P CA 1.357 64.513 63.100 0.093 0.000 0.849 288 P CB -0.198 31.466 31.700 -0.060 0.000 0.787 289 W N -0.622 120.945 121.300 0.444 0.000 2.392 289 W HA -0.064 4.599 4.660 0.005 0.000 0.279 289 W C 1.660 178.310 176.519 0.220 0.000 1.225 289 W CA 1.351 58.869 57.345 0.288 0.000 1.233 289 W CB -0.528 29.081 29.460 0.249 0.000 1.122 289 W HN -0.161 nan 8.180 nan 0.000 0.561 290 M N 0.876 120.650 119.600 0.289 0.000 2.561 290 M HA 0.046 4.529 4.480 0.005 0.000 0.238 290 M C 0.245 176.523 176.300 -0.036 0.000 1.131 290 M CA 0.640 56.033 55.300 0.155 0.000 1.046 290 M CB -0.680 32.225 32.600 0.510 0.000 1.532 290 M HN -0.180 nan 8.290 nan 0.000 0.497 291 Q N 0.890 120.650 119.800 -0.067 0.000 2.312 291 Q HA 0.120 4.463 4.340 0.005 0.000 0.236 291 Q C 0.137 176.003 176.000 -0.223 0.000 0.965 291 Q CA 0.219 55.948 55.803 -0.123 0.000 0.894 291 Q CB 0.501 29.211 28.738 -0.046 0.000 1.225 291 Q HN 0.256 nan 8.270 nan 0.000 0.478 292 D N -0.701 119.562 120.400 -0.229 0.000 2.800 292 D HA -0.136 4.507 4.640 0.005 0.000 0.232 292 D C -0.563 175.567 176.300 -0.285 0.000 1.137 292 D CA 0.362 54.227 54.000 -0.224 0.000 0.718 292 D CB -1.808 38.894 40.800 -0.162 0.000 1.084 292 D HN 0.199 nan 8.370 nan 0.000 0.432 293 V N 0.550 120.216 119.914 -0.414 0.000 2.740 293 V HA 0.021 4.144 4.120 0.005 0.000 0.303 293 V C 1.531 177.440 176.094 -0.308 0.000 1.054 293 V CA -0.250 61.786 62.300 -0.439 0.000 1.106 293 V CB 0.922 32.279 31.823 -0.777 0.000 0.957 293 V HN 0.134 nan 8.190 nan 0.000 0.486 294 L N 4.805 125.903 121.223 -0.209 0.000 2.439 294 L HA 0.298 4.641 4.340 0.005 0.000 0.269 294 L C 0.214 177.019 176.870 -0.108 0.000 1.179 294 L CA -0.220 54.544 54.840 -0.126 0.000 0.828 294 L CB 0.393 42.413 42.059 -0.065 0.000 1.106 294 L HN 0.454 nan 8.230 nan 0.000 0.467 295 L N 3.611 124.788 121.223 -0.076 0.000 2.464 295 L HA 0.086 4.429 4.340 0.005 0.000 0.264 295 L C -1.313 175.555 176.870 -0.003 0.000 1.199 295 L CA -1.391 53.424 54.840 -0.041 0.000 0.818 295 L CB 0.121 42.159 42.059 -0.035 0.000 1.102 295 L HN 0.426 nan 8.230 nan 0.000 0.473 296 P HA -0.217 nan 4.420 nan 0.000 0.215 296 P C 1.253 178.562 177.300 0.016 0.000 1.157 296 P CA 0.966 64.088 63.100 0.036 0.000 0.874 296 P CB 0.207 31.925 31.700 0.030 0.000 0.790 297 Q N 0.318 120.120 119.800 0.003 0.000 2.084 297 Q HA -0.203 4.140 4.340 0.005 0.000 0.202 297 Q C 2.010 177.993 176.000 -0.028 0.000 0.978 297 Q CA 1.916 57.718 55.803 -0.001 0.000 0.844 297 Q CB -0.765 27.980 28.738 0.012 0.000 0.898 297 Q HN 0.412 nan 8.270 nan 0.000 0.426 298 E N -1.626 118.561 120.200 -0.022 0.000 2.150 298 E HA -0.131 4.222 4.350 0.005 0.000 0.193 298 E C 1.783 178.370 176.600 -0.022 0.000 0.985 298 E CA 1.463 57.845 56.400 -0.030 0.000 0.814 298 E CB -0.399 29.284 29.700 -0.029 0.000 0.752 298 E HN 0.192 nan 8.360 nan 0.000 0.466 299 T N 1.430 115.991 114.554 0.011 0.000 2.684 299 T HA -0.189 4.164 4.350 0.005 0.000 0.267 299 T C 2.114 176.832 174.700 0.031 0.000 1.036 299 T CA 1.644 63.789 62.100 0.076 0.000 1.148 299 T CB -0.342 68.577 68.868 0.086 0.000 0.863 299 T HN 0.400 nan 8.240 nan 0.000 0.436 300 A N 1.492 124.257 122.820 -0.092 0.000 1.877 300 A HA -0.137 4.186 4.320 0.005 0.000 0.216 300 A C 2.215 179.437 177.584 -0.605 0.000 1.186 300 A CA 1.722 53.561 52.037 -0.330 0.000 0.620 300 A CB -0.583 18.168 19.000 -0.415 0.000 0.822 300 A HN 0.578 nan 8.150 nan 0.000 0.443 301 E N -0.407 119.531 120.200 -0.436 0.000 2.077 301 E HA -0.147 4.206 4.350 0.005 0.000 0.193 301 E C 1.871 178.393 176.600 -0.131 0.000 0.989 301 E CA 1.384 57.652 56.400 -0.220 0.000 0.800 301 E CB -0.258 29.414 29.700 -0.047 0.000 0.746 301 E HN 0.719 nan 8.360 nan 0.000 0.452 302 I N 0.046 120.524 120.570 -0.154 0.000 2.333 302 I HA -0.183 3.989 4.170 0.005 0.000 0.246 302 I C 2.045 177.938 176.117 -0.372 0.000 1.106 302 I CA 0.963 62.100 61.300 -0.272 0.000 1.411 302 I CB -0.069 37.715 38.000 -0.360 0.000 1.082 302 I HN 0.174 nan 8.210 nan 0.000 0.420 303 H N -0.686 118.356 119.070 -0.047 0.000 2.885 303 H HA 0.311 4.870 4.556 0.005 0.000 0.260 303 H C 1.849 177.221 175.328 0.074 0.000 0.985 303 H CA 0.553 56.603 56.048 0.003 0.000 1.210 303 H CB 1.173 30.921 29.762 -0.023 0.000 1.466 303 H HN 0.270 nan 8.280 nan 0.000 0.493 304 L N -0.718 120.582 121.223 0.129 0.000 2.624 304 L HA 0.168 4.511 4.340 0.005 0.000 0.222 304 L C 0.853 177.850 176.870 0.213 0.000 1.046 304 L CA 0.079 55.032 54.840 0.188 0.000 0.872 304 L CB 0.051 42.203 42.059 0.154 0.000 1.190 304 L HN 0.139 nan 8.230 nan 0.000 0.487 305 H N 0.000 119.124 119.070 0.090 0.000 2.539 305 H HA 0.000 4.559 4.556 0.005 0.000 0.296 305 H CA 0.000 56.083 56.048 0.058 0.000 1.023 305 H CB 0.000 29.785 29.762 0.038 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496