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 1mr7_1_X DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 G N 4.193 113.059 108.800 0.111 0.000 2.655 2 G HA2 0.008 3.968 3.960 -0.000 0.000 0.680 2 G HA3 0.008 3.968 3.960 -0.000 0.000 0.680 2 G C -2.994 172.034 174.900 0.213 0.000 1.302 2 G CA -0.754 44.439 45.100 0.154 0.000 0.872 2 G HN 0.568 nan 8.290 nan 0.000 0.540 3 P HA 0.350 nan 4.420 nan 0.000 0.274 3 P C -0.658 176.855 177.300 0.356 0.000 1.256 3 P CA -0.680 62.616 63.100 0.326 0.000 0.795 3 P CB 0.665 32.622 31.700 0.428 0.000 1.038 4 N N 1.578 120.451 118.700 0.288 0.000 2.420 4 N HA 0.107 4.847 4.740 -0.000 0.000 0.249 4 N C -1.612 173.993 175.510 0.158 0.000 1.033 4 N CA -2.228 50.927 53.050 0.176 0.000 0.944 4 N CB 0.754 39.316 38.487 0.126 0.000 1.113 4 N HN 0.171 nan 8.380 nan 0.000 0.502 5 P HA -0.044 nan 4.420 nan 0.000 0.230 5 P C 0.910 178.066 177.300 -0.241 0.000 1.158 5 P CA 0.699 63.428 63.100 -0.618 0.000 0.769 5 P CB 0.364 31.366 31.700 -1.163 0.000 0.807 6 M N -0.957 118.602 119.600 -0.069 0.000 2.495 6 M HA 0.108 4.588 4.480 -0.000 0.000 0.237 6 M C 0.633 176.959 176.300 0.043 0.000 1.131 6 M CA 0.274 55.558 55.300 -0.026 0.000 1.032 6 M CB -0.248 32.333 32.600 -0.032 0.000 1.513 6 M HN -0.100 nan 8.290 nan 0.000 0.488 7 K N 1.749 122.222 120.400 0.122 0.000 2.297 7 K HA 0.182 4.502 4.320 -0.000 0.000 0.286 7 K C 1.284 177.926 176.600 0.071 0.000 1.053 7 K CA -0.145 56.198 56.287 0.094 0.000 0.940 7 K CB 1.411 33.972 32.500 0.103 0.000 1.019 7 K HN 0.283 nan 8.250 nan 0.000 0.475 8 M N 1.079 120.638 119.600 -0.069 0.000 2.213 8 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 8 M C -0.040 176.040 176.300 -0.366 0.000 1.062 8 M CA 1.544 56.699 55.300 -0.241 0.000 1.105 8 M CB -0.186 32.153 32.600 -0.434 0.000 1.385 8 M HN 0.362 nan 8.290 nan 0.000 0.417 9 Y N 1.706 121.995 120.300 -0.019 0.000 2.919 9 Y HA 0.400 4.950 4.550 -0.000 0.000 0.341 9 Y C -1.792 174.036 175.900 -0.120 0.000 1.045 9 Y CA -2.378 55.676 58.100 -0.076 0.000 1.218 9 Y CB 0.338 38.777 38.460 -0.036 0.000 1.137 9 Y HN 0.090 nan 8.280 nan 0.000 0.577 10 P HA -0.055 nan 4.420 nan 0.000 0.225 10 P C 0.111 177.358 177.300 -0.088 0.000 1.156 10 P CA 1.115 64.117 63.100 -0.163 0.000 0.787 10 P CB 0.811 32.155 31.700 -0.592 0.000 0.802 11 I N 0.379 120.892 120.570 -0.095 0.000 2.330 11 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 11 I C 0.885 176.979 176.117 -0.038 0.000 1.025 11 I CA -0.948 60.312 61.300 -0.065 0.000 1.197 11 I CB 0.823 38.765 38.000 -0.096 0.000 1.358 11 I HN -0.143 nan 8.210 nan 0.000 0.467 12 E N 4.274 124.461 120.200 -0.021 0.000 2.508 12 E HA 0.146 4.496 4.350 -0.000 0.000 0.266 12 E C 1.103 177.679 176.600 -0.041 0.000 1.010 12 E CA 0.139 56.525 56.400 -0.025 0.000 0.955 12 E CB 0.199 29.891 29.700 -0.012 0.000 0.946 12 E HN 0.892 nan 8.360 nan 0.000 0.454 13 G N 1.200 109.969 108.800 -0.051 0.000 2.452 13 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.290 13 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.290 13 G C 0.279 175.138 174.900 -0.069 0.000 0.717 13 G CA 0.719 45.775 45.100 -0.073 0.000 1.967 13 G HN 0.736 nan 8.290 nan 0.000 0.471 14 N N 1.167 119.823 118.700 -0.074 0.000 3.012 14 N HA 0.329 5.069 4.740 -0.000 0.000 0.270 14 N C 1.648 177.108 175.510 -0.084 0.000 1.469 14 N CA -0.008 52.998 53.050 -0.074 0.000 0.928 14 N CB -0.005 38.440 38.487 -0.070 0.000 1.219 14 N HN 0.335 nan 8.380 nan 0.000 0.492 15 K N 0.120 120.440 120.400 -0.133 0.000 2.515 15 K HA -0.025 4.295 4.320 -0.000 0.000 0.196 15 K C 1.643 178.188 176.600 -0.093 0.000 1.038 15 K CA 1.155 57.297 56.287 -0.241 0.000 0.967 15 K CB -0.469 31.786 32.500 -0.407 0.000 0.780 15 K HN 0.400 nan 8.250 nan 0.000 0.483 16 S N -0.037 115.638 115.700 -0.041 0.000 2.423 16 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 16 S C 0.851 175.477 174.600 0.044 0.000 1.014 16 S CA 0.576 58.777 58.200 0.001 0.000 0.965 16 S CB 0.015 63.194 63.200 -0.034 0.000 0.785 16 S HN 0.389 nan 8.310 nan 0.000 0.495 17 V N 2.683 122.621 119.914 0.040 0.000 2.455 17 V HA 0.256 4.375 4.120 -0.000 0.000 0.273 17 V C -0.118 176.027 176.094 0.084 0.000 1.045 17 V CA -0.052 62.278 62.300 0.050 0.000 0.976 17 V CB 0.940 32.719 31.823 -0.073 0.000 0.993 17 V HN 0.344 nan 8.190 nan 0.000 0.475 18 Q N 3.790 123.671 119.800 0.134 0.000 2.365 18 Q HA 0.534 4.874 4.340 -0.000 0.000 0.269 18 Q C -1.076 174.993 176.000 0.115 0.000 1.061 18 Q CA -0.464 55.399 55.803 0.099 0.000 0.816 18 Q CB 2.795 31.655 28.738 0.204 0.000 1.325 18 Q HN 0.663 nan 8.270 nan 0.000 0.446 19 F N 2.771 122.749 119.950 0.047 0.000 2.438 19 F HA 0.142 4.669 4.527 -0.000 0.000 0.356 19 F C 1.548 177.330 175.800 -0.029 0.000 1.099 19 F CA -0.592 57.412 58.000 0.007 0.000 1.185 19 F CB 0.728 39.693 39.000 -0.058 0.000 1.115 19 F HN 0.617 nan 8.300 nan 0.000 0.526 20 I N 0.268 120.942 120.570 0.174 0.000 2.716 20 I HA -0.081 4.089 4.170 -0.000 0.000 0.259 20 I C 2.195 178.337 176.117 0.041 0.000 1.172 20 I CA 0.733 62.074 61.300 0.069 0.000 1.478 20 I CB -0.324 37.644 38.000 -0.053 0.000 1.104 20 I HN 0.588 nan 8.210 nan 0.000 0.439 21 K N 2.335 122.724 120.400 -0.019 0.000 2.009 21 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 21 K C -0.352 176.229 176.600 -0.032 0.000 1.049 21 K CA 2.055 58.309 56.287 -0.055 0.000 0.929 21 K CB -1.068 31.350 32.500 -0.137 0.000 0.714 21 K HN 0.299 nan 8.250 nan 0.000 0.440 22 P HA -0.133 nan 4.420 nan 0.000 0.220 22 P C 1.372 178.663 177.300 -0.014 0.000 1.148 22 P CA 1.299 64.386 63.100 -0.022 0.000 0.803 22 P CB -0.049 31.642 31.700 -0.014 0.000 0.782 23 I N -0.683 119.887 120.570 0.001 0.000 2.286 23 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 23 I C 2.243 178.367 176.117 0.012 0.000 1.104 23 I CA 1.171 62.472 61.300 0.002 0.000 1.397 23 I CB -0.407 37.610 38.000 0.028 0.000 1.072 23 I HN -0.160 nan 8.210 nan 0.000 0.417 24 L N 0.251 121.491 121.223 0.028 0.000 2.592 24 L HA 0.009 4.349 4.340 -0.000 0.000 0.227 24 L C 2.126 179.001 176.870 0.008 0.000 1.127 24 L CA 0.089 54.943 54.840 0.024 0.000 0.884 24 L CB -0.287 41.805 42.059 0.054 0.000 1.065 24 L HN 0.175 nan 8.230 nan 0.000 0.457 25 E N 2.014 122.213 120.200 -0.002 0.000 2.110 25 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 25 E C 2.063 178.659 176.600 -0.007 0.000 0.988 25 E CA 1.454 57.849 56.400 -0.008 0.000 0.804 25 E CB 0.030 29.721 29.700 -0.016 0.000 0.745 25 E HN 0.495 nan 8.360 nan 0.000 0.458 26 K N 0.005 120.400 120.400 -0.008 0.000 2.360 26 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 26 K C 0.260 176.853 176.600 -0.012 0.000 1.046 26 K CA 0.639 56.920 56.287 -0.011 0.000 0.945 26 K CB -0.344 32.149 32.500 -0.012 0.000 0.750 26 K HN 0.132 nan 8.250 nan 0.000 0.464 27 L N 2.471 123.690 121.223 -0.006 0.000 2.305 27 L HA 0.208 4.548 4.340 -0.000 0.000 0.281 27 L C 0.264 177.128 176.870 -0.010 0.000 1.085 27 L CA -0.654 54.182 54.840 -0.008 0.000 0.813 27 L CB 1.215 43.283 42.059 0.014 0.000 1.157 27 L HN 0.242 nan 8.230 nan 0.000 0.436 28 E N 3.468 123.643 120.200 -0.042 0.000 2.354 28 E HA 0.007 4.357 4.350 -0.000 0.000 0.269 28 E C -0.068 176.501 176.600 -0.052 0.000 1.036 28 E CA -0.338 56.032 56.400 -0.051 0.000 0.876 28 E CB 0.435 30.091 29.700 -0.074 0.000 1.009 28 E HN 0.598 nan 8.360 nan 0.000 0.416 29 N N 1.247 119.946 118.700 -0.002 0.000 2.747 29 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 29 N C -1.590 174.026 175.510 0.176 0.000 1.107 29 N CA 0.904 53.992 53.050 0.063 0.000 0.707 29 N CB -1.265 37.241 38.487 0.032 0.000 1.054 29 N HN 0.184 nan 8.380 nan 0.000 0.555 30 V N -0.010 119.970 119.914 0.110 0.000 2.656 30 V HA 0.500 4.620 4.120 -0.000 0.000 0.307 30 V C 0.174 176.288 176.094 0.034 0.000 1.051 30 V CA -0.745 61.606 62.300 0.086 0.000 0.893 30 V CB 2.685 34.561 31.823 0.088 0.000 0.999 30 V HN 0.181 nan 8.190 nan 0.000 0.426 31 E N 3.112 123.320 120.200 0.014 0.000 2.246 31 E HA 0.755 5.105 4.350 -0.000 0.000 0.266 31 E C -2.029 174.560 176.600 -0.018 0.000 0.880 31 E CA -0.424 55.973 56.400 -0.004 0.000 0.762 31 E CB 2.300 31.997 29.700 -0.006 0.000 1.180 31 E HN 0.463 nan 8.360 nan 0.000 0.416 32 V N 2.876 122.772 119.914 -0.029 0.000 2.760 32 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 32 V C 0.435 176.483 176.094 -0.077 0.000 1.077 32 V CA -0.655 61.617 62.300 -0.046 0.000 0.910 32 V CB 1.948 33.755 31.823 -0.027 0.000 1.008 32 V HN 0.798 nan 8.190 nan 0.000 0.424 33 G N 2.320 111.059 108.800 -0.102 0.000 2.476 33 G HA2 0.495 4.455 3.960 -0.000 0.000 0.269 33 G HA3 0.495 4.455 3.960 -0.000 0.000 0.269 33 G C -0.074 174.702 174.900 -0.207 0.000 1.195 33 G CA -0.340 44.682 45.100 -0.130 0.000 0.843 33 G HN 0.738 nan 8.290 nan 0.000 0.545 34 E N 0.539 120.587 120.200 -0.253 0.000 2.415 34 E HA -0.034 4.316 4.350 -0.000 0.000 0.262 34 E C -0.269 175.985 176.600 -0.576 0.000 1.038 34 E CA -0.185 55.929 56.400 -0.477 0.000 0.921 34 E CB 0.395 29.808 29.700 -0.478 0.000 0.950 34 E HN 0.705 nan 8.360 nan 0.000 0.438 35 Y N -1.307 118.496 120.300 -0.828 0.000 4.543 35 Y HA -0.284 4.266 4.550 -0.000 0.000 0.303 35 Y C 0.641 176.342 175.900 -0.330 0.000 1.054 35 Y CA 1.165 58.727 58.100 -0.897 0.000 1.902 35 Y CB -1.655 36.196 38.460 -1.015 0.000 1.052 35 Y HN 0.400 nan 8.280 nan 0.000 0.448 36 S N 1.258 116.870 115.700 -0.146 0.000 2.537 36 S HA 0.329 4.799 4.470 -0.000 0.000 0.286 36 S C -0.375 174.363 174.600 0.230 0.000 1.299 36 S CA 0.157 58.386 58.200 0.047 0.000 1.067 36 S CB 0.122 63.278 63.200 -0.073 0.000 0.864 36 S HN 0.342 nan 8.310 nan 0.000 0.494 37 Y N 1.567 121.953 120.300 0.144 0.000 2.570 37 Y HA 0.756 5.306 4.550 -0.000 0.000 0.345 37 Y C -1.211 174.723 175.900 0.056 0.000 1.014 37 Y CA -1.656 56.549 58.100 0.174 0.000 1.063 37 Y CB 0.888 39.475 38.460 0.212 0.000 1.272 37 Y HN 0.536 nan 8.280 nan 0.000 0.477 38 Y N 2.112 122.302 120.300 -0.183 0.000 2.429 38 Y HA 0.469 5.019 4.550 -0.000 0.000 0.342 38 Y C -1.455 174.459 175.900 0.024 0.000 1.004 38 Y CA -1.667 56.256 58.100 -0.294 0.000 1.075 38 Y CB 1.792 40.038 38.460 -0.356 0.000 1.214 38 Y HN 0.835 nan 8.280 nan 0.000 0.455 39 D N 3.634 123.726 120.400 -0.514 0.000 2.454 39 D HA 0.182 4.822 4.640 -0.000 0.000 0.225 39 D C -0.699 175.150 176.300 -0.752 0.000 1.081 39 D CA 0.065 53.851 54.000 -0.356 0.000 0.864 39 D CB 1.071 41.829 40.800 -0.070 0.000 1.040 39 D HN 0.496 nan 8.370 nan 0.000 0.517 40 S N 3.263 118.627 115.700 -0.560 0.000 2.560 40 S HA 0.024 4.494 4.470 -0.000 0.000 0.284 40 S C 1.293 175.792 174.600 -0.169 0.000 1.327 40 S CA -0.142 57.835 58.200 -0.373 0.000 1.055 40 S CB 0.925 64.132 63.200 0.012 0.000 0.868 40 S HN 0.550 nan 8.310 nan 0.000 0.506 41 K N 2.874 123.248 120.400 -0.042 0.000 2.021 41 K HA 0.152 4.472 4.320 -0.000 0.000 0.205 41 K C 0.639 177.254 176.600 0.025 0.000 1.047 41 K CA 1.048 57.340 56.287 0.010 0.000 0.943 41 K CB 0.060 32.602 32.500 0.070 0.000 0.725 41 K HN 0.600 nan 8.250 nan 0.000 0.439 42 N N -1.693 117.039 118.700 0.053 0.000 2.232 42 N HA 0.147 4.887 4.740 -0.000 0.000 0.240 42 N C -0.207 175.336 175.510 0.055 0.000 1.307 42 N CA 0.731 53.807 53.050 0.045 0.000 0.859 42 N CB 1.940 40.455 38.487 0.046 0.000 1.260 42 N HN 0.397 nan 8.380 nan 0.000 0.501 43 G N 1.368 110.214 108.800 0.076 0.000 2.201 43 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.212 43 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.212 43 G C -0.009 174.980 174.900 0.148 0.000 0.994 43 G CA -0.018 45.138 45.100 0.093 0.000 0.644 43 G HN 0.382 nan 8.290 nan 0.000 0.508 44 E N 2.120 122.418 120.200 0.163 0.000 2.398 44 E HA 0.392 4.742 4.350 -0.000 0.000 0.263 44 E C 0.480 177.235 176.600 0.259 0.000 1.046 44 E CA 0.635 57.137 56.400 0.171 0.000 0.908 44 E CB 0.392 30.181 29.700 0.149 0.000 0.963 44 E HN 0.650 nan 8.360 nan 0.000 0.431 45 T N 0.040 114.710 114.554 0.193 0.000 2.913 45 T HA 0.219 4.569 4.350 -0.000 0.000 0.287 45 T C 0.662 175.440 174.700 0.129 0.000 1.008 45 T CA -0.776 61.447 62.100 0.204 0.000 1.067 45 T CB 0.490 69.428 68.868 0.116 0.000 0.996 45 T HN 0.452 nan 8.240 nan 0.000 0.513 46 F N 1.853 121.757 119.950 -0.078 0.000 2.365 46 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 46 F C 2.095 177.751 175.800 -0.240 0.000 1.090 46 F CA 1.381 59.160 58.000 -0.367 0.000 1.408 46 F CB -0.391 38.323 39.000 -0.477 0.000 1.060 46 F HN 0.784 nan 8.300 nan 0.000 0.534 47 D N -0.358 119.946 120.400 -0.160 0.000 2.221 47 D HA -0.218 4.422 4.640 -0.000 0.000 0.204 47 D C 1.479 177.626 176.300 -0.256 0.000 0.982 47 D CA 0.887 54.764 54.000 -0.204 0.000 0.857 47 D CB -0.519 40.232 40.800 -0.083 0.000 0.934 47 D HN 0.210 nan 8.370 nan 0.000 0.475 48 K N 0.049 120.320 120.400 -0.214 0.000 2.362 48 K HA -0.016 4.304 4.320 -0.000 0.000 0.200 48 K C 1.871 178.307 176.600 -0.274 0.000 1.046 48 K CA 0.521 56.695 56.287 -0.187 0.000 0.952 48 K CB -0.073 32.372 32.500 -0.090 0.000 0.753 48 K HN 0.306 nan 8.250 nan 0.000 0.466 49 Q N 0.002 119.513 119.800 -0.482 0.000 2.392 49 Q HA 0.129 4.469 4.340 -0.000 0.000 0.203 49 Q C 0.214 175.898 176.000 -0.526 0.000 0.917 49 Q CA 0.182 55.666 55.803 -0.531 0.000 0.939 49 Q CB 0.532 28.789 28.738 -0.801 0.000 1.063 49 Q HN 0.131 nan 8.270 nan 0.000 0.516 50 I N 2.187 122.454 120.570 -0.505 0.000 2.297 50 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 50 I C -0.046 175.910 176.117 -0.267 0.000 1.033 50 I CA -0.354 60.726 61.300 -0.366 0.000 1.253 50 I CB 0.235 38.050 38.000 -0.308 0.000 1.396 50 I HN -0.093 nan 8.210 nan 0.000 0.476 51 L N 6.941 128.013 121.223 -0.251 0.000 2.346 51 L HA 0.419 4.759 4.340 -0.000 0.000 0.274 51 L C -0.322 176.387 176.870 -0.268 0.000 1.007 51 L CA -0.951 53.673 54.840 -0.359 0.000 0.818 51 L CB 1.102 42.934 42.059 -0.378 0.000 1.284 51 L HN 0.531 nan 8.230 nan 0.000 0.424 52 Y N 0.304 120.463 120.300 -0.235 0.000 3.689 52 Y HA -0.286 4.264 4.550 -0.000 0.000 0.221 52 Y C 0.472 175.945 175.900 -0.712 0.000 1.247 52 Y CA 0.266 58.050 58.100 -0.527 0.000 1.671 52 Y CB -1.949 36.328 38.460 -0.306 0.000 1.521 52 Y HN 0.605 nan 8.280 nan 0.000 0.632 53 H N 0.733 119.476 119.070 -0.545 0.000 2.685 53 H HA 0.347 4.903 4.556 -0.000 0.000 0.286 53 H C -0.860 174.344 175.328 -0.208 0.000 1.102 53 H CA -0.762 55.077 56.048 -0.347 0.000 1.254 53 H CB 0.372 30.030 29.762 -0.174 0.000 1.397 53 H HN 0.087 nan 8.280 nan 0.000 0.473 54 Y N 5.234 125.525 120.300 -0.015 0.000 2.341 54 Y HA 0.221 4.771 4.550 -0.000 0.000 0.338 54 Y C -1.744 174.075 175.900 -0.136 0.000 0.965 54 Y CA -3.362 54.688 58.100 -0.083 0.000 1.108 54 Y CB 1.290 39.742 38.460 -0.012 0.000 1.180 54 Y HN 0.603 nan 8.280 nan 0.000 0.458 55 P HA -0.198 nan 4.420 nan 0.000 0.216 55 P C 1.800 179.101 177.300 0.002 0.000 1.150 55 P CA 1.209 64.275 63.100 -0.057 0.000 0.843 55 P CB 0.394 32.060 31.700 -0.056 0.000 0.787 56 I N -1.161 119.431 120.570 0.036 0.000 2.567 56 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 56 I C 1.674 177.819 176.117 0.047 0.000 1.184 56 I CA 1.422 62.740 61.300 0.030 0.000 1.451 56 I CB -0.706 37.303 38.000 0.015 0.000 1.089 56 I HN -0.124 nan 8.210 nan 0.000 0.441 57 L N -0.261 121.009 121.223 0.079 0.000 2.509 57 L HA 0.067 4.407 4.340 -0.000 0.000 0.222 57 L C 1.352 178.256 176.870 0.056 0.000 1.123 57 L CA 0.549 55.434 54.840 0.075 0.000 0.856 57 L CB -0.592 41.532 42.059 0.107 0.000 0.985 57 L HN 0.379 nan 8.230 nan 0.000 0.456 58 N N 0.884 119.611 118.700 0.046 0.000 2.778 58 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 58 N C -0.437 175.109 175.510 0.060 0.000 1.069 58 N CA 0.783 53.855 53.050 0.038 0.000 0.831 58 N CB -0.491 38.011 38.487 0.027 0.000 1.142 58 N HN 0.539 nan 8.380 nan 0.000 0.573 59 D N 0.912 121.367 120.400 0.092 0.000 2.382 59 D HA 0.176 4.816 4.640 -0.000 0.000 0.245 59 D C 0.101 176.513 176.300 0.188 0.000 1.120 59 D CA 0.503 54.564 54.000 0.102 0.000 0.890 59 D CB 0.788 41.631 40.800 0.071 0.000 1.201 59 D HN 0.008 nan 8.370 nan 0.000 0.433 60 K N 1.223 121.680 120.400 0.095 0.000 2.203 60 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 60 K C -0.612 175.976 176.600 -0.020 0.000 0.944 60 K CA -1.165 55.177 56.287 0.091 0.000 0.829 60 K CB 1.932 34.460 32.500 0.047 0.000 1.125 60 K HN 0.443 nan 8.250 nan 0.000 0.430 61 L N 1.225 122.416 121.223 -0.053 0.000 2.313 61 L HA 0.461 4.801 4.340 -0.000 0.000 0.283 61 L C -0.680 176.162 176.870 -0.046 0.000 1.013 61 L CA -0.090 54.679 54.840 -0.118 0.000 0.816 61 L CB 1.151 43.073 42.059 -0.229 0.000 1.236 61 L HN 0.592 nan 8.230 nan 0.000 0.419 62 K N 5.784 126.153 120.400 -0.050 0.000 2.345 62 K HA 0.673 4.993 4.320 -0.000 0.000 0.255 62 K C -1.631 174.936 176.600 -0.056 0.000 0.934 62 K CA -0.552 55.710 56.287 -0.042 0.000 0.801 62 K CB 1.273 33.750 32.500 -0.039 0.000 1.137 62 K HN 0.727 nan 8.250 nan 0.000 0.424 63 I N 3.074 123.610 120.570 -0.056 0.000 2.498 63 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 63 I C 0.750 176.805 176.117 -0.103 0.000 1.032 63 I CA -0.969 60.286 61.300 -0.075 0.000 1.073 63 I CB 2.048 40.019 38.000 -0.049 0.000 1.251 63 I HN 0.785 nan 8.210 nan 0.000 0.426 64 G N 4.874 113.584 108.800 -0.151 0.000 2.516 64 G HA2 0.333 4.293 3.960 -0.000 0.000 0.276 64 G HA3 0.333 4.293 3.960 -0.000 0.000 0.276 64 G C -0.316 174.471 174.900 -0.187 0.000 1.390 64 G CA -0.515 44.464 45.100 -0.201 0.000 1.050 64 G HN 0.539 nan 8.290 nan 0.000 0.519 65 K N -1.441 118.829 120.400 -0.217 0.000 2.087 65 K HA 0.422 4.742 4.320 -0.000 0.000 0.255 65 K C -0.568 175.991 176.600 -0.067 0.000 0.988 65 K CA -0.553 55.632 56.287 -0.170 0.000 0.915 65 K CB 0.890 33.365 32.500 -0.042 0.000 1.043 65 K HN 0.279 nan 8.250 nan 0.000 0.457 66 F N -0.914 119.069 119.950 0.055 0.000 3.093 66 F HA -0.288 4.239 4.527 -0.000 0.000 0.287 66 F C 0.029 175.891 175.800 0.104 0.000 0.882 66 F CA -0.121 57.971 58.000 0.154 0.000 1.063 66 F CB -2.202 36.939 39.000 0.234 0.000 1.097 66 F HN 0.386 nan 8.300 nan 0.000 0.604 67 C N 0.333 119.699 119.300 0.110 0.000 2.459 67 C HA 0.613 5.073 4.460 -0.000 0.000 0.374 67 C C 0.985 176.009 174.990 0.056 0.000 1.241 67 C CA -0.402 58.649 59.018 0.055 0.000 2.352 67 C CB 1.347 29.055 27.740 -0.055 0.000 2.490 67 C HN 0.434 nan 8.230 nan 0.000 0.583 68 S N 2.762 118.474 115.700 0.019 0.000 2.530 68 S HA 0.563 5.033 4.470 -0.000 0.000 0.322 68 S C -0.667 173.845 174.600 -0.146 0.000 1.085 68 S CA -0.327 57.740 58.200 -0.222 0.000 1.096 68 S CB 0.322 63.541 63.200 0.032 0.000 0.988 68 S HN 0.461 nan 8.310 nan 0.000 0.466 69 I N 3.086 123.402 120.570 -0.423 0.000 2.382 69 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 69 I C 0.961 177.055 176.117 -0.039 0.000 1.002 69 I CA -0.396 60.820 61.300 -0.139 0.000 1.135 69 I CB 0.777 38.643 38.000 -0.222 0.000 1.288 69 I HN 0.676 nan 8.210 nan 0.000 0.448 70 G N 7.528 116.389 108.800 0.102 0.000 2.599 70 G HA2 0.500 4.460 3.960 -0.000 0.000 0.264 70 G HA3 0.500 4.460 3.960 -0.000 0.000 0.264 70 G C -2.645 172.314 174.900 0.099 0.000 1.200 70 G CA -0.976 44.185 45.100 0.101 0.000 0.896 70 G HN 0.356 nan 8.290 nan 0.000 0.536 71 P HA 0.166 nan 4.420 nan 0.000 0.268 71 P C 0.877 178.278 177.300 0.168 0.000 1.204 71 P CA 1.209 64.296 63.100 -0.022 0.000 0.768 71 P CB 1.076 32.746 31.700 -0.050 0.000 0.842 72 G N 1.464 110.460 108.800 0.327 0.000 2.199 72 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 72 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 72 G C 0.117 175.143 174.900 0.210 0.000 0.982 72 G CA -0.033 45.211 45.100 0.239 0.000 0.632 72 G HN 0.537 nan 8.290 nan 0.000 0.529 73 V N 2.418 122.498 119.914 0.276 0.000 2.681 73 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 73 V C 1.155 177.321 176.094 0.121 0.000 1.077 73 V CA 1.366 63.785 62.300 0.199 0.000 1.224 73 V CB 0.580 32.556 31.823 0.255 0.000 0.879 73 V HN 0.974 nan 8.190 nan 0.000 0.494 74 T N 3.549 118.124 114.554 0.034 0.000 2.893 74 T HA 0.778 5.128 4.350 -0.000 0.000 0.291 74 T C -0.775 173.891 174.700 -0.057 0.000 1.028 74 T CA -0.744 61.323 62.100 -0.055 0.000 0.995 74 T CB 1.792 70.631 68.868 -0.048 0.000 1.051 74 T HN 0.326 nan 8.240 nan 0.000 0.470 75 I N 2.983 123.479 120.570 -0.124 0.000 2.382 75 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 75 I C -0.567 175.483 176.117 -0.112 0.000 1.002 75 I CA -1.163 60.071 61.300 -0.110 0.000 1.135 75 I CB 1.497 39.416 38.000 -0.135 0.000 1.288 75 I HN 0.488 nan 8.210 nan 0.000 0.448 76 I N 6.812 127.346 120.570 -0.060 0.000 2.307 76 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 76 I C 0.319 176.408 176.117 -0.046 0.000 1.021 76 I CA -0.318 60.984 61.300 0.002 0.000 1.224 76 I CB 0.869 38.891 38.000 0.036 0.000 1.376 76 I HN 0.501 nan 8.210 nan 0.000 0.470 77 M N 4.539 124.103 119.600 -0.061 0.000 2.310 77 M HA 0.299 4.779 4.480 -0.000 0.000 0.241 77 M C 1.306 177.572 176.300 -0.057 0.000 1.162 77 M CA -0.309 54.926 55.300 -0.108 0.000 0.958 77 M CB 0.119 32.597 32.600 -0.203 0.000 1.348 77 M HN 0.364 nan 8.290 nan 0.000 0.541 78 N N 0.190 118.860 118.700 -0.050 0.000 2.461 78 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 78 N C 1.251 176.729 175.510 -0.053 0.000 1.134 78 N CA 0.367 53.392 53.050 -0.041 0.000 0.878 78 N CB 0.132 38.615 38.487 -0.006 0.000 0.972 78 N HN 0.783 nan 8.380 nan 0.000 0.456 79 G N 0.178 108.912 108.800 -0.110 0.000 2.679 79 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.212 79 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.212 79 G C 1.266 176.132 174.900 -0.057 0.000 1.137 79 G CA 0.449 45.507 45.100 -0.070 0.000 0.787 79 G HN 0.281 nan 8.290 nan 0.000 0.534 80 A N 0.229 122.854 122.820 -0.325 0.000 2.308 80 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 80 A C 0.798 178.297 177.584 -0.142 0.000 1.216 80 A CA -0.425 51.305 52.037 -0.511 0.000 0.864 80 A CB -0.029 18.296 19.000 -1.126 0.000 0.902 80 A HN 0.248 nan 8.150 nan 0.000 0.499 81 N N 1.467 120.126 118.700 -0.069 0.000 2.454 81 N HA 0.077 4.817 4.740 -0.000 0.000 0.254 81 N C -0.355 175.214 175.510 0.097 0.000 1.228 81 N CA 0.640 53.703 53.050 0.021 0.000 0.900 81 N CB 0.086 38.575 38.487 0.004 0.000 1.089 81 N HN 0.474 nan 8.380 nan 0.000 0.449 82 H N 0.448 119.484 119.070 -0.057 0.000 2.533 82 H HA 0.243 4.798 4.556 -0.000 0.000 0.343 82 H C 0.253 175.573 175.328 -0.014 0.000 1.160 82 H CA -0.819 55.207 56.048 -0.036 0.000 1.218 82 H CB 1.976 31.716 29.762 -0.037 0.000 1.566 82 H HN 0.323 nan 8.280 nan 0.000 0.522 83 R N 2.128 122.677 120.500 0.081 0.000 2.489 83 R HA 0.038 4.378 4.340 -0.000 0.000 0.287 83 R C -0.033 176.318 176.300 0.086 0.000 1.053 83 R CA 0.323 56.462 56.100 0.065 0.000 1.036 83 R CB 0.320 30.650 30.300 0.050 0.000 0.966 83 R HN 0.672 nan 8.270 nan 0.000 0.432 84 M N 3.325 122.961 119.600 0.059 0.000 3.039 84 M HA 0.116 4.596 4.480 -0.000 0.000 0.442 84 M C -0.029 176.291 176.300 0.032 0.000 1.408 84 M CA -0.394 54.935 55.300 0.049 0.000 0.804 84 M CB 1.007 33.629 32.600 0.036 0.000 1.471 84 M HN 0.535 nan 8.290 nan 0.000 0.516 85 D N 0.386 120.804 120.400 0.031 0.000 2.349 85 D HA 0.173 4.813 4.640 -0.000 0.000 0.224 85 D C 0.742 177.054 176.300 0.021 0.000 1.029 85 D CA 0.677 54.690 54.000 0.021 0.000 0.879 85 D CB 0.634 41.444 40.800 0.017 0.000 0.906 85 D HN 0.441 nan 8.370 nan 0.000 0.528 86 G N 0.211 109.031 108.800 0.032 0.000 3.111 86 G HA2 0.242 4.202 3.960 -0.000 0.000 0.158 86 G HA3 0.242 4.202 3.960 -0.000 0.000 0.158 86 G C -1.142 173.791 174.900 0.054 0.000 1.161 86 G CA -0.185 44.935 45.100 0.033 0.000 1.025 86 G HN 0.149 nan 8.290 nan 0.000 0.619 87 S N 0.212 115.959 115.700 0.079 0.000 2.549 87 S HA 0.314 4.784 4.470 -0.000 0.000 0.286 87 S C 1.695 176.380 174.600 0.141 0.000 1.314 87 S CA 0.856 59.126 58.200 0.115 0.000 1.062 87 S CB 0.701 64.007 63.200 0.176 0.000 0.865 87 S HN 1.106 nan 8.310 nan 0.000 0.498 88 T N 2.850 117.484 114.554 0.132 0.000 3.148 88 T HA 0.062 4.412 4.350 -0.000 0.000 0.253 88 T C 0.448 175.305 174.700 0.263 0.000 1.134 88 T CA 0.011 62.220 62.100 0.182 0.000 1.051 88 T CB -0.506 68.423 68.868 0.101 0.000 0.959 88 T HN 0.652 nan 8.240 nan 0.000 0.525 89 Y N 4.438 124.750 120.300 0.020 0.000 2.496 89 Y HA 0.283 4.833 4.550 -0.000 0.000 0.334 89 Y C -2.107 173.696 175.900 -0.162 0.000 1.080 89 Y CA -2.587 55.429 58.100 -0.140 0.000 1.355 89 Y CB 0.977 39.148 38.460 -0.483 0.000 1.193 89 Y HN 0.055 nan 8.280 nan 0.000 0.523 90 P HA 0.063 nan 4.420 nan 0.000 0.219 90 P C 0.166 177.388 177.300 -0.131 0.000 1.832 90 P CA 0.134 63.070 63.100 -0.275 0.000 1.014 90 P CB -0.550 30.929 31.700 -0.369 0.000 1.939 91 F N 1.926 121.917 119.950 0.069 0.000 2.147 91 F HA -0.285 4.242 4.527 -0.000 0.000 0.301 91 F C 2.360 178.445 175.800 0.476 0.000 1.084 91 F CA 1.873 60.036 58.000 0.272 0.000 1.268 91 F CB -1.066 37.820 39.000 -0.190 0.000 1.009 91 F HN 0.251 nan 8.300 nan 0.000 0.486 92 N N 1.179 120.129 118.700 0.417 0.000 2.309 92 N HA -0.175 4.565 4.740 -0.000 0.000 0.182 92 N C 1.638 177.252 175.510 0.173 0.000 1.018 92 N CA 1.251 54.491 53.050 0.317 0.000 0.876 92 N CB -0.937 37.655 38.487 0.174 0.000 0.972 92 N HN 0.362 nan 8.380 nan 0.000 0.434 93 L N -0.740 120.470 121.223 -0.022 0.000 2.265 93 L HA -0.026 4.314 4.340 -0.000 0.000 0.215 93 L C 1.258 177.895 176.870 -0.390 0.000 1.117 93 L CA 1.011 55.651 54.840 -0.334 0.000 0.782 93 L CB -0.422 41.223 42.059 -0.689 0.000 0.914 93 L HN 0.010 nan 8.230 nan 0.000 0.441 94 F N -0.384 119.673 119.950 0.179 0.000 2.765 94 F HA 0.244 4.770 4.527 -0.000 0.000 0.302 94 F C 1.944 177.778 175.800 0.056 0.000 1.111 94 F CA 0.267 58.346 58.000 0.131 0.000 1.359 94 F CB -0.562 38.566 39.000 0.214 0.000 1.097 94 F HN 0.117 nan 8.300 nan 0.000 0.577 95 G N 1.393 110.310 108.800 0.195 0.000 2.632 95 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.322 95 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.322 95 G C 0.544 175.467 174.900 0.038 0.000 1.326 95 G CA 0.675 45.846 45.100 0.120 0.000 0.986 95 G HN 0.505 nan 8.290 nan 0.000 0.541 96 N N -0.353 118.332 118.700 -0.025 0.000 2.714 96 N HA -0.044 4.696 4.740 -0.000 0.000 0.250 96 N C 1.461 176.919 175.510 -0.087 0.000 1.117 96 N CA 2.417 55.407 53.050 -0.099 0.000 0.719 96 N CB -1.120 37.235 38.487 -0.219 0.000 1.081 96 N HN 2.335 nan 8.380 nan 0.000 0.557 97 G N -2.709 106.108 108.800 0.029 0.000 2.307 97 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.210 97 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.210 97 G C 0.571 175.635 174.900 0.274 0.000 1.005 97 G CA 0.117 45.280 45.100 0.104 0.000 0.634 97 G HN 0.240 nan 8.290 nan 0.000 0.496 98 W N 2.740 124.130 121.300 0.149 0.000 2.800 98 W HA 0.241 4.901 4.660 -0.000 0.000 0.249 98 W C 2.247 178.873 176.519 0.177 0.000 1.294 98 W CA 0.916 58.426 57.345 0.274 0.000 1.402 98 W CB -0.135 29.572 29.460 0.411 0.000 1.126 98 W HN 0.640 nan 8.180 nan 0.000 0.652 99 E N 1.756 122.125 120.200 0.282 0.000 2.409 99 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 99 E C 1.437 178.066 176.600 0.049 0.000 1.024 99 E CA 1.199 57.688 56.400 0.149 0.000 0.861 99 E CB -0.663 29.086 29.700 0.082 0.000 0.788 99 E HN 0.440 nan 8.360 nan 0.000 0.521 100 K N 0.475 120.844 120.400 -0.052 0.000 2.504 100 K HA -0.088 4.232 4.320 -0.000 0.000 0.195 100 K C 0.618 177.061 176.600 -0.262 0.000 1.036 100 K CA 0.736 56.902 56.287 -0.201 0.000 0.984 100 K CB -0.202 32.115 32.500 -0.305 0.000 0.788 100 K HN 0.164 nan 8.250 nan 0.000 0.488 101 H N 0.880 119.989 119.070 0.064 0.000 2.524 101 H HA 0.237 4.793 4.556 -0.000 0.000 0.299 101 H C 0.111 175.464 175.328 0.041 0.000 1.074 101 H CA -0.280 55.782 56.048 0.023 0.000 1.115 101 H CB 0.045 29.789 29.762 -0.030 0.000 1.522 101 H HN 0.133 nan 8.280 nan 0.000 0.543 102 M N 2.688 122.353 119.600 0.108 0.000 2.248 102 M HA 0.096 4.576 4.480 -0.000 0.000 0.345 102 M C -1.934 174.400 176.300 0.056 0.000 1.243 102 M CA -1.166 54.175 55.300 0.069 0.000 1.090 102 M CB 0.302 32.920 32.600 0.030 0.000 1.683 102 M HN 0.027 nan 8.290 nan 0.000 0.450 103 P HA 0.207 nan 4.420 nan 0.000 0.275 103 P C -0.755 176.557 177.300 0.020 0.000 1.227 103 P CA -0.112 63.007 63.100 0.032 0.000 0.781 103 P CB 0.617 32.330 31.700 0.022 0.000 0.906 104 K N 1.389 121.800 120.400 0.019 0.000 2.276 104 K HA 0.138 4.458 4.320 -0.000 0.000 0.259 104 K C 1.635 178.243 176.600 0.014 0.000 1.001 104 K CA -0.446 55.850 56.287 0.014 0.000 0.927 104 K CB 0.221 32.728 32.500 0.013 0.000 0.969 104 K HN 0.359 nan 8.250 nan 0.000 0.490 105 L N 1.275 122.506 121.223 0.012 0.000 2.131 105 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 105 L C 1.059 177.938 176.870 0.015 0.000 1.092 105 L CA 1.104 55.953 54.840 0.015 0.000 0.759 105 L CB -0.304 41.764 42.059 0.015 0.000 0.903 105 L HN 0.644 nan 8.230 nan 0.000 0.435 106 D N -0.521 119.887 120.400 0.013 0.000 2.348 106 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 106 D C 1.927 178.235 176.300 0.013 0.000 0.970 106 D CA 0.735 54.742 54.000 0.012 0.000 0.889 106 D CB -0.044 40.762 40.800 0.010 0.000 0.912 106 D HN 0.440 nan 8.370 nan 0.000 0.524 107 Q N -0.273 119.536 119.800 0.015 0.000 2.425 107 Q HA 0.180 4.520 4.340 -0.000 0.000 0.204 107 Q C 0.331 176.342 176.000 0.019 0.000 0.933 107 Q CA 0.084 55.898 55.803 0.018 0.000 0.939 107 Q CB 0.684 29.434 28.738 0.021 0.000 1.044 107 Q HN 0.258 nan 8.270 nan 0.000 0.513 108 L N 1.824 123.058 121.223 0.018 0.000 2.334 108 L HA 0.355 4.695 4.340 -0.000 0.000 0.277 108 L C -2.185 174.695 176.870 0.017 0.000 1.075 108 L CA -2.345 52.507 54.840 0.019 0.000 0.804 108 L CB 0.570 42.640 42.059 0.019 0.000 1.174 108 L HN -0.173 nan 8.230 nan 0.000 0.438 109 P HA 0.126 nan 4.420 nan 0.000 0.267 109 P C -0.733 176.573 177.300 0.009 0.000 1.205 109 P CA 0.310 63.416 63.100 0.011 0.000 0.765 109 P CB 0.369 32.075 31.700 0.009 0.000 0.828 110 I N 4.000 124.574 120.570 0.007 0.000 2.388 110 I HA 0.199 4.369 4.170 -0.000 0.000 0.281 110 I C 1.102 177.220 176.117 0.000 0.000 1.046 110 I CA -0.355 60.949 61.300 0.007 0.000 1.187 110 I CB 1.036 39.042 38.000 0.010 0.000 1.351 110 I HN 0.277 nan 8.210 nan 0.000 0.472 111 K N 3.825 124.221 120.400 -0.006 0.000 2.361 111 K HA 0.300 4.620 4.320 -0.000 0.000 0.196 111 K C 0.906 177.497 176.600 -0.014 0.000 1.039 111 K CA 0.215 56.495 56.287 -0.012 0.000 1.001 111 K CB 0.363 32.851 32.500 -0.020 0.000 0.795 111 K HN 0.862 nan 8.250 nan 0.000 0.495 112 G N 0.981 109.774 108.800 -0.011 0.000 2.384 112 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.668 112 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.668 112 G C -1.722 173.168 174.900 -0.017 0.000 1.280 112 G CA -0.969 44.124 45.100 -0.011 0.000 0.992 112 G HN 0.022 nan 8.290 nan 0.000 0.512 113 D N 0.005 120.394 120.400 -0.018 0.000 2.354 113 D HA 0.578 5.218 4.640 -0.000 0.000 0.247 113 D C 0.285 176.557 176.300 -0.047 0.000 1.138 113 D CA 0.400 54.383 54.000 -0.029 0.000 0.958 113 D CB 1.142 41.932 40.800 -0.017 0.000 1.144 113 D HN 0.375 nan 8.370 nan 0.000 0.458 114 T N 1.194 115.705 114.554 -0.071 0.000 2.756 114 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 114 T C 0.162 174.820 174.700 -0.070 0.000 0.985 114 T CA -0.438 61.616 62.100 -0.077 0.000 0.955 114 T CB 0.294 69.097 68.868 -0.108 0.000 0.930 114 T HN 0.139 nan 8.240 nan 0.000 0.451 115 I N 4.782 125.316 120.570 -0.060 0.000 2.448 115 I HA 0.437 4.607 4.170 -0.000 0.000 0.281 115 I C -0.556 175.519 176.117 -0.071 0.000 1.027 115 I CA -0.653 60.611 61.300 -0.060 0.000 1.111 115 I CB 1.422 39.393 38.000 -0.047 0.000 1.236 115 I HN 0.459 nan 8.210 nan 0.000 0.452 116 I N 5.128 125.649 120.570 -0.081 0.000 2.354 116 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 116 I C 1.094 177.129 176.117 -0.137 0.000 0.989 116 I CA -0.209 61.032 61.300 -0.099 0.000 1.188 116 I CB 1.680 39.629 38.000 -0.084 0.000 1.342 116 I HN 0.598 nan 8.210 nan 0.000 0.457 117 G N 4.700 113.396 108.800 -0.174 0.000 2.489 117 G HA2 0.173 4.133 3.960 -0.000 0.000 0.271 117 G HA3 0.173 4.133 3.960 -0.000 0.000 0.271 117 G C -0.350 174.325 174.900 -0.375 0.000 1.427 117 G CA -0.543 44.402 45.100 -0.259 0.000 1.057 117 G HN 0.674 nan 8.290 nan 0.000 0.532 118 N N -0.570 117.738 118.700 -0.654 0.000 2.509 118 N HA 0.386 5.126 4.740 -0.000 0.000 0.287 118 N C -0.364 174.648 175.510 -0.830 0.000 1.121 118 N CA -0.165 52.323 53.050 -0.937 0.000 0.977 118 N CB 1.366 38.642 38.487 -2.017 0.000 1.167 118 N HN 0.542 nan 8.380 nan 0.000 0.476 119 D N -0.308 119.821 120.400 -0.452 0.000 2.800 119 D HA -0.158 4.482 4.640 -0.000 0.000 0.232 119 D C -1.318 174.935 176.300 -0.079 0.000 1.137 119 D CA 0.455 54.381 54.000 -0.123 0.000 0.718 119 D CB -0.816 39.958 40.800 -0.044 0.000 1.084 119 D HN 0.177 nan 8.370 nan 0.000 0.432 120 V N 0.848 120.707 119.914 -0.093 0.000 2.481 120 V HA 0.476 4.595 4.120 -0.000 0.000 0.286 120 V C 0.231 176.397 176.094 0.120 0.000 1.042 120 V CA -0.649 61.629 62.300 -0.037 0.000 0.928 120 V CB 1.489 33.248 31.823 -0.106 0.000 0.986 120 V HN 0.321 nan 8.190 nan 0.000 0.462 121 W N 7.073 128.342 121.300 -0.052 0.000 2.318 121 W HA 0.657 5.317 4.660 -0.000 0.000 0.315 121 W C -0.959 175.533 176.519 -0.044 0.000 1.033 121 W CA -1.764 55.563 57.345 -0.030 0.000 1.275 121 W CB 0.769 30.237 29.460 0.014 0.000 1.250 121 W HN 0.393 nan 8.180 nan 0.000 0.421 122 I N 7.201 127.786 120.570 0.025 0.000 2.330 122 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 122 I C 1.217 177.205 176.117 -0.215 0.000 1.001 122 I CA -0.755 60.442 61.300 -0.172 0.000 1.193 122 I CB 0.780 38.747 38.000 -0.055 0.000 1.345 122 I HN 0.577 nan 8.210 nan 0.000 0.461 123 G N 4.855 113.394 108.800 -0.436 0.000 2.651 123 G HA2 0.141 4.101 3.960 -0.000 0.000 0.260 123 G HA3 0.141 4.101 3.960 -0.000 0.000 0.260 123 G C -0.191 174.677 174.900 -0.052 0.000 1.216 123 G CA -0.578 44.355 45.100 -0.278 0.000 0.913 123 G HN 0.674 nan 8.290 nan 0.000 0.535 124 K N 0.019 120.434 120.400 0.024 0.000 2.524 124 K HA -0.020 4.300 4.320 -0.000 0.000 0.279 124 K C -0.058 176.560 176.600 0.031 0.000 0.993 124 K CA 0.620 56.939 56.287 0.054 0.000 1.030 124 K CB 0.137 32.672 32.500 0.059 0.000 0.891 124 K HN 0.500 nan 8.250 nan 0.000 0.488 125 D N 0.657 121.093 120.400 0.060 0.000 3.059 125 D HA -0.169 4.471 4.640 -0.000 0.000 0.220 125 D C -0.367 175.945 176.300 0.021 0.000 1.169 125 D CA 0.768 54.796 54.000 0.046 0.000 0.902 125 D CB -1.299 39.520 40.800 0.033 0.000 1.116 125 D HN 0.251 nan 8.370 nan 0.000 0.417 126 V N 0.460 120.380 119.914 0.010 0.000 2.872 126 V HA 0.113 4.233 4.120 -0.000 0.000 0.307 126 V C 1.014 177.110 176.094 0.003 0.000 1.072 126 V CA -0.051 62.241 62.300 -0.013 0.000 1.148 126 V CB 1.695 33.494 31.823 -0.040 0.000 0.954 126 V HN -0.030 nan 8.190 nan 0.000 0.490 127 V N 5.628 125.535 119.914 -0.011 0.000 2.448 127 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 127 V C -0.197 175.883 176.094 -0.023 0.000 1.025 127 V CA -0.624 61.670 62.300 -0.010 0.000 0.859 127 V CB 1.707 33.526 31.823 -0.008 0.000 0.988 127 V HN 0.549 nan 8.190 nan 0.000 0.431 128 I N 5.824 126.378 120.570 -0.025 0.000 2.307 128 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 128 I C 0.241 176.334 176.117 -0.040 0.000 1.021 128 I CA -0.335 60.943 61.300 -0.036 0.000 1.224 128 I CB 1.234 39.211 38.000 -0.039 0.000 1.376 128 I HN 0.466 nan 8.210 nan 0.000 0.470 129 M N 7.704 127.281 119.600 -0.039 0.000 2.159 129 M HA 0.412 4.892 4.480 -0.000 0.000 0.293 129 M C -2.159 174.113 176.300 -0.047 0.000 1.186 129 M CA -2.305 52.972 55.300 -0.039 0.000 1.073 129 M CB -0.177 32.401 32.600 -0.036 0.000 1.419 129 M HN 0.113 nan 8.290 nan 0.000 0.490 130 P HA 0.232 nan 4.420 nan 0.000 0.271 130 P C 0.539 177.811 177.300 -0.046 0.000 1.216 130 P CA 0.640 63.708 63.100 -0.054 0.000 0.776 130 P CB 0.433 32.103 31.700 -0.050 0.000 0.881 131 G N 0.642 109.412 108.800 -0.049 0.000 2.157 131 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 131 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 131 G C 0.029 174.906 174.900 -0.038 0.000 0.979 131 G CA -0.294 44.783 45.100 -0.039 0.000 0.650 131 G HN 0.529 nan 8.290 nan 0.000 0.529 132 V N 1.908 121.795 119.914 -0.045 0.000 2.546 132 V HA 0.529 4.649 4.120 -0.000 0.000 0.284 132 V C 0.079 176.146 176.094 -0.046 0.000 1.050 132 V CA -0.413 61.861 62.300 -0.043 0.000 0.981 132 V CB 1.619 33.414 31.823 -0.047 0.000 0.990 132 V HN 0.240 nan 8.190 nan 0.000 0.474 133 K N 6.073 126.448 120.400 -0.041 0.000 2.244 133 K HA 0.626 4.946 4.320 -0.000 0.000 0.260 133 K C -0.933 175.637 176.600 -0.049 0.000 0.951 133 K CA -0.334 55.926 56.287 -0.044 0.000 0.826 133 K CB 2.221 34.701 32.500 -0.033 0.000 1.108 133 K HN 0.471 nan 8.250 nan 0.000 0.433 134 I N 1.537 122.069 120.570 -0.063 0.000 2.418 134 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 134 I C 0.768 176.829 176.117 -0.093 0.000 1.008 134 I CA -0.861 60.394 61.300 -0.074 0.000 1.104 134 I CB 2.048 39.998 38.000 -0.083 0.000 1.264 134 I HN 0.604 nan 8.210 nan 0.000 0.438 135 G N 4.085 112.835 108.800 -0.082 0.000 2.606 135 G HA2 0.134 4.094 3.960 -0.000 0.000 0.252 135 G HA3 0.134 4.094 3.960 -0.000 0.000 0.252 135 G C -0.266 174.528 174.900 -0.176 0.000 1.206 135 G CA -0.469 44.578 45.100 -0.088 0.000 0.861 135 G HN 0.560 nan 8.290 nan 0.000 0.561 136 D N -0.321 119.953 120.400 -0.209 0.000 2.506 136 D HA 0.275 4.915 4.640 -0.000 0.000 0.234 136 D C 1.469 177.380 176.300 -0.649 0.000 1.143 136 D CA 1.786 55.541 54.000 -0.409 0.000 0.871 136 D CB 0.873 41.510 40.800 -0.272 0.000 1.190 136 D HN 0.880 nan 8.370 nan 0.000 0.459 137 G N 0.724 109.083 108.800 -0.736 0.000 2.179 137 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 137 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 137 G C 0.548 175.164 174.900 -0.473 0.000 0.977 137 G CA 0.463 44.962 45.100 -1.002 0.000 0.641 137 G HN 0.883 nan 8.290 nan 0.000 0.533 138 A N -0.338 122.301 122.820 -0.302 0.000 2.406 138 A HA 0.701 5.021 4.320 -0.000 0.000 0.243 138 A C 0.315 177.862 177.584 -0.062 0.000 1.082 138 A CA 0.396 52.350 52.037 -0.137 0.000 0.786 138 A CB 0.357 19.286 19.000 -0.118 0.000 1.029 138 A HN 0.883 nan 8.150 nan 0.000 0.495 139 I N 1.205 121.742 120.570 -0.056 0.000 2.466 139 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 139 I C -0.956 175.041 176.117 -0.200 0.000 1.026 139 I CA -0.678 60.563 61.300 -0.098 0.000 1.078 139 I CB 2.125 40.108 38.000 -0.030 0.000 1.249 139 I HN 0.263 nan 8.210 nan 0.000 0.429 140 V N 5.643 125.376 119.914 -0.302 0.000 2.357 140 V HA 0.502 4.622 4.120 -0.000 0.000 0.284 140 V C 0.629 176.487 176.094 -0.393 0.000 1.018 140 V CA -0.711 61.426 62.300 -0.272 0.000 0.841 140 V CB 1.391 33.094 31.823 -0.199 0.000 0.991 140 V HN 0.857 nan 8.190 nan 0.000 0.437 141 A N 4.320 126.957 122.820 -0.306 0.000 2.520 141 A HA 0.610 4.930 4.320 -0.000 0.000 0.235 141 A C 0.992 178.427 177.584 -0.248 0.000 1.065 141 A CA 0.421 52.275 52.037 -0.304 0.000 0.764 141 A CB 0.155 19.044 19.000 -0.184 0.000 1.002 141 A HN 1.536 nan 8.150 nan 0.000 0.502 142 A N 2.354 125.037 122.820 -0.228 0.000 2.587 142 A HA 0.297 4.617 4.320 -0.000 0.000 0.233 142 A C 1.092 178.628 177.584 -0.081 0.000 1.049 142 A CA 0.702 52.664 52.037 -0.125 0.000 0.754 142 A CB -0.408 18.553 19.000 -0.064 0.000 0.977 142 A HN 1.371 nan 8.150 nan 0.000 0.509 143 N N -0.350 118.318 118.700 -0.053 0.000 2.936 143 N HA -0.158 4.582 4.740 -0.000 0.000 0.236 143 N C 0.067 175.551 175.510 -0.043 0.000 0.930 143 N CA 1.198 54.227 53.050 -0.035 0.000 0.966 143 N CB -1.640 36.831 38.487 -0.025 0.000 1.090 143 N HN 0.649 nan 8.380 nan 0.000 0.592 144 S N 0.589 116.251 115.700 -0.063 0.000 2.573 144 S HA 0.294 4.764 4.470 -0.000 0.000 0.277 144 S C 0.648 175.221 174.600 -0.046 0.000 1.346 144 S CA -0.196 57.967 58.200 -0.061 0.000 1.034 144 S CB 1.954 65.104 63.200 -0.084 0.000 0.879 144 S HN 0.143 nan 8.310 nan 0.000 0.528 145 V N 3.528 123.418 119.914 -0.040 0.000 2.376 145 V HA 0.292 4.412 4.120 -0.000 0.000 0.287 145 V C -0.467 175.605 176.094 -0.038 0.000 1.015 145 V CA -0.639 61.641 62.300 -0.034 0.000 0.834 145 V CB 1.436 33.243 31.823 -0.027 0.000 1.001 145 V HN 0.655 nan 8.190 nan 0.000 0.428 146 V N 6.327 126.217 119.914 -0.040 0.000 2.333 146 V HA 0.242 4.362 4.120 -0.000 0.000 0.274 146 V C 0.825 176.896 176.094 -0.039 0.000 1.028 146 V CA 0.049 62.323 62.300 -0.043 0.000 0.851 146 V CB 1.384 33.177 31.823 -0.050 0.000 1.000 146 V HN 0.778 nan 8.190 nan 0.000 0.456 147 V N 1.910 121.803 119.914 -0.035 0.000 3.455 147 V HA 0.417 4.537 4.120 -0.000 0.000 0.250 147 V C 0.662 176.737 176.094 -0.031 0.000 1.230 147 V CA 0.370 62.650 62.300 -0.033 0.000 1.105 147 V CB -0.184 31.621 31.823 -0.030 0.000 0.850 147 V HN 0.645 nan 8.190 nan 0.000 0.461 148 K N 0.819 121.201 120.400 -0.030 0.000 2.306 148 K HA 0.479 4.799 4.320 -0.000 0.000 0.236 148 K C -1.101 175.481 176.600 -0.029 0.000 1.013 148 K CA -0.923 55.348 56.287 -0.027 0.000 0.857 148 K CB 1.266 33.752 32.500 -0.023 0.000 1.214 148 K HN 0.111 nan 8.250 nan 0.000 0.449 149 D N 1.122 121.507 120.400 -0.026 0.000 2.382 149 D HA 0.166 4.805 4.640 -0.000 0.000 0.240 149 D C -0.232 176.051 176.300 -0.027 0.000 1.146 149 D CA 0.374 54.358 54.000 -0.027 0.000 0.897 149 D CB 0.564 41.352 40.800 -0.020 0.000 1.197 149 D HN 0.256 nan 8.370 nan 0.000 0.432 150 I N 1.124 121.675 120.570 -0.032 0.000 2.436 150 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 150 I C 0.316 176.418 176.117 -0.024 0.000 1.010 150 I CA -0.916 60.364 61.300 -0.032 0.000 1.098 150 I CB 1.794 39.765 38.000 -0.048 0.000 1.266 150 I HN 0.298 nan 8.210 nan 0.000 0.434 151 A N 7.753 130.570 122.820 -0.006 0.000 2.313 151 A HA 0.601 4.921 4.320 -0.000 0.000 0.261 151 A C -2.487 175.112 177.584 0.026 0.000 1.090 151 A CA -1.272 50.775 52.037 0.016 0.000 0.807 151 A CB -0.337 18.683 19.000 0.034 0.000 1.055 151 A HN 0.403 nan 8.150 nan 0.000 0.492 152 P HA 0.174 nan 4.420 nan 0.000 0.266 152 P C -0.727 176.695 177.300 0.204 0.000 1.195 152 P CA 0.755 63.912 63.100 0.095 0.000 0.768 152 P CB -0.124 31.709 31.700 0.222 0.000 0.838 153 Y N -2.218 118.128 120.300 0.076 0.000 4.079 153 Y HA -0.239 4.311 4.550 -0.000 0.000 0.223 153 Y C 0.573 176.478 175.900 0.009 0.000 1.155 153 Y CA 0.232 58.387 58.100 0.090 0.000 1.805 153 Y CB -1.986 36.591 38.460 0.196 0.000 1.571 153 Y HN 0.337 nan 8.280 nan 0.000 0.654 154 M N 0.210 119.846 119.600 0.060 0.000 2.367 154 M HA 0.559 5.039 4.480 -0.000 0.000 0.339 154 M C -0.670 175.614 176.300 -0.027 0.000 1.177 154 M CA -0.880 54.428 55.300 0.013 0.000 1.068 154 M CB 0.964 33.566 32.600 0.004 0.000 1.602 154 M HN 0.210 nan 8.290 nan 0.000 0.457 155 L N 3.732 124.931 121.223 -0.041 0.000 2.292 155 L HA 0.849 5.189 4.340 -0.000 0.000 0.284 155 L C -1.096 175.736 176.870 -0.063 0.000 1.065 155 L CA 0.153 54.957 54.840 -0.061 0.000 0.806 155 L CB 0.632 42.657 42.059 -0.058 0.000 1.175 155 L HN 0.783 nan 8.230 nan 0.000 0.431 156 A N 3.125 125.894 122.820 -0.085 0.000 2.515 156 A HA 0.989 5.309 4.320 -0.000 0.000 0.296 156 A C -0.462 177.065 177.584 -0.096 0.000 1.094 156 A CA 0.011 52.002 52.037 -0.076 0.000 0.718 156 A CB 1.640 20.598 19.000 -0.070 0.000 1.307 156 A HN 1.096 nan 8.150 nan 0.000 0.408 157 G N -1.256 107.497 108.800 -0.077 0.000 2.646 157 G HA2 0.869 4.829 3.960 -0.000 0.000 0.291 157 G HA3 0.869 4.829 3.960 -0.000 0.000 0.291 157 G C -0.136 174.729 174.900 -0.059 0.000 1.445 157 G CA 0.291 45.343 45.100 -0.080 0.000 0.814 157 G HN 2.584 nan 8.290 nan 0.000 0.495 158 G N -0.785 107.981 108.800 -0.056 0.000 2.525 158 G HA2 0.215 4.175 3.960 -0.000 0.000 0.685 158 G HA3 0.215 4.175 3.960 -0.000 0.000 0.685 158 G C -0.825 174.052 174.900 -0.039 0.000 1.290 158 G CA -0.107 44.968 45.100 -0.042 0.000 0.915 158 G HN 1.318 nan 8.290 nan 0.000 0.548 159 N N 1.012 119.693 118.700 -0.031 0.000 2.576 159 N HA 0.553 5.293 4.740 -0.000 0.000 0.269 159 N C -2.131 173.364 175.510 -0.024 0.000 1.058 159 N CA -1.192 51.841 53.050 -0.028 0.000 0.860 159 N CB 1.571 40.044 38.487 -0.024 0.000 1.249 159 N HN 0.623 nan 8.380 nan 0.000 0.525 160 P HA 0.253 nan 4.420 nan 0.000 0.277 160 P C -0.690 176.591 177.300 -0.031 0.000 1.240 160 P CA -0.472 62.612 63.100 -0.028 0.000 0.798 160 P CB 1.217 32.902 31.700 -0.025 0.000 0.979 161 A N 2.780 125.578 122.820 -0.036 0.000 2.477 161 A HA 0.263 4.583 4.320 -0.000 0.000 0.246 161 A C 0.059 177.620 177.584 -0.037 0.000 1.078 161 A CA -0.191 51.820 52.037 -0.042 0.000 0.770 161 A CB -0.694 18.275 19.000 -0.052 0.000 1.011 161 A HN 0.704 nan 8.150 nan 0.000 0.494 162 N N 0.818 119.496 118.700 -0.037 0.000 2.272 162 N HA 0.374 5.114 4.740 -0.000 0.000 0.305 162 N C -1.196 174.293 175.510 -0.034 0.000 1.103 162 N CA -0.709 52.322 53.050 -0.031 0.000 0.791 162 N CB 1.465 39.937 38.487 -0.025 0.000 1.356 162 N HN 0.732 nan 8.380 nan 0.000 0.486 163 E N 1.009 121.192 120.200 -0.028 0.000 2.415 163 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 163 E C 0.328 176.914 176.600 -0.024 0.000 0.995 163 E CA 0.295 56.679 56.400 -0.026 0.000 0.915 163 E CB 0.888 30.578 29.700 -0.016 0.000 0.951 163 E HN 0.504 nan 8.360 nan 0.000 0.449 164 I N 2.679 123.232 120.570 -0.029 0.000 2.947 164 I HA 0.001 4.171 4.170 -0.000 0.000 0.263 164 I C 0.485 176.590 176.117 -0.020 0.000 1.130 164 I CA 0.524 61.808 61.300 -0.026 0.000 1.448 164 I CB 0.196 38.176 38.000 -0.033 0.000 1.222 164 I HN 0.464 nan 8.210 nan 0.000 0.453 165 K N 0.113 120.499 120.400 -0.023 0.000 2.597 165 K HA 0.371 4.691 4.320 -0.000 0.000 0.282 165 K C -1.245 175.343 176.600 -0.020 0.000 0.975 165 K CA -0.807 55.470 56.287 -0.018 0.000 0.867 165 K CB 1.162 33.649 32.500 -0.022 0.000 1.465 165 K HN -0.172 nan 8.250 nan 0.000 0.417 166 Q N 1.056 120.851 119.800 -0.009 0.000 2.352 166 Q HA 0.180 4.520 4.340 -0.000 0.000 0.260 166 Q C 0.433 176.392 176.000 -0.068 0.000 0.976 166 Q CA -0.125 55.677 55.803 -0.002 0.000 0.881 166 Q CB 1.135 29.893 28.738 0.033 0.000 1.235 166 Q HN 0.498 nan 8.270 nan 0.000 0.419 167 R N 1.236 121.647 120.500 -0.148 0.000 2.090 167 R HA 0.006 4.346 4.340 -0.000 0.000 0.228 167 R C -0.086 175.831 176.300 -0.639 0.000 1.110 167 R CA 0.994 56.812 56.100 -0.470 0.000 0.973 167 R CB 0.302 30.179 30.300 -0.704 0.000 0.869 167 R HN 0.363 nan 8.270 nan 0.000 0.440 168 F N -0.960 119.031 119.950 0.069 0.000 2.650 168 F HA 0.219 4.746 4.527 -0.000 0.000 0.320 168 F C -0.139 175.667 175.800 0.009 0.000 1.091 168 F CA -2.095 55.919 58.000 0.022 0.000 0.962 168 F CB 0.601 39.584 39.000 -0.028 0.000 1.363 168 F HN -0.232 nan 8.300 nan 0.000 0.482 169 D N 0.414 120.939 120.400 0.208 0.000 2.400 169 D HA 0.016 4.656 4.640 -0.000 0.000 0.238 169 D C 0.981 177.333 176.300 0.087 0.000 1.157 169 D CA 0.252 54.317 54.000 0.108 0.000 0.889 169 D CB 0.869 41.713 40.800 0.072 0.000 1.199 169 D HN 0.360 nan 8.370 nan 0.000 0.436 170 Q N 1.707 121.543 119.800 0.060 0.000 2.181 170 Q HA -0.186 4.154 4.340 -0.000 0.000 0.205 170 Q C 1.170 177.186 176.000 0.027 0.000 0.980 170 Q CA 1.415 57.247 55.803 0.049 0.000 0.862 170 Q CB -0.152 28.611 28.738 0.042 0.000 0.905 170 Q HN 0.690 nan 8.270 nan 0.000 0.429 171 D N -0.645 119.765 120.400 0.017 0.000 2.117 171 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 171 D C 1.583 177.866 176.300 -0.028 0.000 0.982 171 D CA 1.739 55.739 54.000 -0.001 0.000 0.828 171 D CB 0.221 41.020 40.800 -0.002 0.000 0.967 171 D HN 0.093 nan 8.370 nan 0.000 0.464 172 T N 0.094 114.626 114.554 -0.038 0.000 2.684 172 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 172 T C 2.051 176.653 174.700 -0.163 0.000 1.036 172 T CA 1.213 63.246 62.100 -0.112 0.000 1.148 172 T CB -0.331 68.462 68.868 -0.126 0.000 0.863 172 T HN 0.197 nan 8.240 nan 0.000 0.436 173 I N 1.508 122.011 120.570 -0.112 0.000 2.163 173 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 173 I C 2.464 178.535 176.117 -0.077 0.000 1.085 173 I CA 1.089 62.284 61.300 -0.174 0.000 1.347 173 I CB -0.432 37.570 38.000 0.003 0.000 1.044 173 I HN 0.184 nan 8.210 nan 0.000 0.408 174 N N 0.674 119.363 118.700 -0.017 0.000 2.069 174 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 174 N C 1.839 177.345 175.510 -0.007 0.000 1.031 174 N CA 1.320 54.377 53.050 0.010 0.000 0.852 174 N CB -0.380 38.116 38.487 0.014 0.000 1.018 174 N HN 0.466 nan 8.380 nan 0.000 0.423 175 Q N 0.270 120.048 119.800 -0.036 0.000 2.084 175 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 175 Q C 2.242 178.209 176.000 -0.056 0.000 0.978 175 Q CA 0.851 56.630 55.803 -0.041 0.000 0.844 175 Q CB -0.189 28.518 28.738 -0.052 0.000 0.898 175 Q HN 0.379 nan 8.270 nan 0.000 0.426 176 L N 0.378 121.544 121.223 -0.095 0.000 2.046 176 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 176 L C 2.291 179.154 176.870 -0.013 0.000 1.077 176 L CA 0.910 55.702 54.840 -0.081 0.000 0.747 176 L CB -0.349 41.614 42.059 -0.160 0.000 0.896 176 L HN 0.246 nan 8.230 nan 0.000 0.432 177 L N -0.715 120.560 121.223 0.087 0.000 2.275 177 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 177 L C 1.835 178.736 176.870 0.053 0.000 1.119 177 L CA 0.831 55.770 54.840 0.166 0.000 0.790 177 L CB -0.432 41.743 42.059 0.194 0.000 0.919 177 L HN 0.254 nan 8.230 nan 0.000 0.443 178 D N 0.088 120.490 120.400 0.003 0.000 2.162 178 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 178 D C 2.056 178.328 176.300 -0.048 0.000 0.964 178 D CA 0.978 54.974 54.000 -0.006 0.000 0.847 178 D CB 0.085 40.889 40.800 0.007 0.000 0.988 178 D HN 0.406 nan 8.370 nan 0.000 0.480 179 I N -1.164 119.351 120.570 -0.091 0.000 2.439 179 I HA 0.020 4.190 4.170 -0.000 0.000 0.251 179 I C 0.030 175.961 176.117 -0.310 0.000 1.139 179 I CA 0.500 61.757 61.300 -0.072 0.000 1.438 179 I CB -0.455 37.552 38.000 0.011 0.000 1.085 179 I HN -0.208 nan 8.210 nan 0.000 0.427 180 K N 1.996 121.981 120.400 -0.691 0.000 3.689 180 K HA -0.207 4.113 4.320 -0.000 0.000 0.276 180 K C 0.633 176.238 176.600 -1.659 0.000 0.932 180 K CA 0.773 56.203 56.287 -1.428 0.000 0.758 180 K CB -1.558 30.522 32.500 -0.699 0.000 1.500 180 K HN 0.854 nan 8.250 nan 0.000 0.448 181 W N 0.285 120.532 121.300 -1.755 0.000 2.350 181 W HA -0.237 4.423 4.660 -0.000 0.000 0.289 181 W C 1.175 176.970 176.519 -1.207 0.000 1.215 181 W CA 1.385 57.480 57.345 -2.085 0.000 1.236 181 W CB -1.240 27.236 29.460 -1.640 0.000 1.130 181 W HN 0.593 nan 8.180 nan 0.000 0.541 182 W N 1.855 122.516 121.300 -1.066 0.000 2.538 182 W HA -0.010 4.650 4.660 -0.000 0.000 0.254 182 W C 1.098 177.551 176.519 -0.110 0.000 1.249 182 W CA 1.010 57.947 57.345 -0.680 0.000 1.253 182 W CB -1.768 27.244 29.460 -0.746 0.000 1.130 182 W HN -0.225 nan 8.180 nan 0.000 0.618 183 N N -0.714 117.891 118.700 -0.158 0.000 2.236 183 N HA -0.009 4.731 4.740 -0.000 0.000 0.196 183 N C -0.114 175.543 175.510 0.245 0.000 1.114 183 N CA -0.086 53.028 53.050 0.107 0.000 0.859 183 N CB -0.337 38.192 38.487 0.069 0.000 0.982 183 N HN -0.004 nan 8.380 nan 0.000 0.493 184 W N 2.264 123.602 121.300 0.064 0.000 2.137 184 W HA 0.245 4.905 4.660 -0.000 0.000 0.344 184 W C -1.795 174.790 176.519 0.109 0.000 1.286 184 W CA -2.253 55.133 57.345 0.070 0.000 1.240 184 W CB -1.024 28.476 29.460 0.067 0.000 1.141 184 W HN -0.072 nan 8.180 nan 0.000 0.579 185 P HA -0.126 nan 4.420 nan 0.000 0.263 185 P C 1.091 178.527 177.300 0.227 0.000 1.175 185 P CA 0.126 63.349 63.100 0.205 0.000 0.761 185 P CB 0.452 32.218 31.700 0.110 0.000 0.794 186 I N 3.496 124.193 120.570 0.212 0.000 2.423 186 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 186 I C 1.647 177.849 176.117 0.141 0.000 1.151 186 I CA 1.662 63.082 61.300 0.200 0.000 1.421 186 I CB -0.573 37.554 38.000 0.211 0.000 1.079 186 I HN 0.417 nan 8.210 nan 0.000 0.431 187 D N 0.090 120.556 120.400 0.110 0.000 2.219 187 D HA -0.206 4.434 4.640 -0.000 0.000 0.205 187 D C 2.085 178.417 176.300 0.053 0.000 0.970 187 D CA 1.442 55.483 54.000 0.068 0.000 0.851 187 D CB -0.538 40.289 40.800 0.046 0.000 0.943 187 D HN 0.467 nan 8.370 nan 0.000 0.488 188 I N 0.446 121.057 120.570 0.069 0.000 2.480 188 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 188 I C 2.627 178.840 176.117 0.160 0.000 1.124 188 I CA 0.274 61.595 61.300 0.036 0.000 1.444 188 I CB -0.041 37.905 38.000 -0.091 0.000 1.098 188 I HN -0.116 nan 8.210 nan 0.000 0.428 189 I N 1.111 121.836 120.570 0.259 0.000 2.163 189 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 189 I C 2.160 178.311 176.117 0.057 0.000 1.085 189 I CA 1.372 62.800 61.300 0.213 0.000 1.347 189 I CB -0.500 37.599 38.000 0.166 0.000 1.044 189 I HN 0.301 nan 8.210 nan 0.000 0.408 190 N N 0.828 119.557 118.700 0.048 0.000 2.223 190 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 190 N C 1.560 177.068 175.510 -0.003 0.000 1.016 190 N CA 1.171 54.228 53.050 0.012 0.000 0.863 190 N CB -0.210 38.295 38.487 0.030 0.000 0.983 190 N HN 0.462 nan 8.380 nan 0.000 0.429 191 E N -0.264 119.940 120.200 0.006 0.000 2.482 191 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 191 E C 0.302 176.891 176.600 -0.019 0.000 1.047 191 E CA 0.336 56.728 56.400 -0.012 0.000 0.869 191 E CB 0.158 29.845 29.700 -0.022 0.000 0.836 191 E HN 0.333 nan 8.360 nan 0.000 0.520 192 N N -0.165 118.529 118.700 -0.011 0.000 2.143 192 N HA 0.153 4.892 4.740 -0.000 0.000 0.229 192 N C 1.172 176.616 175.510 -0.109 0.000 1.294 192 N CA 0.024 53.063 53.050 -0.018 0.000 0.883 192 N CB 0.756 39.305 38.487 0.104 0.000 1.148 192 N HN 0.100 nan 8.380 nan 0.000 0.511 193 I N 1.063 121.551 120.570 -0.136 0.000 2.264 193 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 193 I C 1.606 177.600 176.117 -0.205 0.000 1.111 193 I CA 1.320 62.485 61.300 -0.224 0.000 1.382 193 I CB 0.080 37.978 38.000 -0.170 0.000 1.060 193 I HN -0.035 nan 8.210 nan 0.000 0.418 194 D N 0.806 121.126 120.400 -0.134 0.000 2.178 194 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 194 D C 2.129 178.351 176.300 -0.130 0.000 0.974 194 D CA 1.118 55.049 54.000 -0.115 0.000 0.841 194 D CB -0.036 40.718 40.800 -0.077 0.000 0.953 194 D HN 0.370 nan 8.370 nan 0.000 0.478 195 K N 0.071 120.390 120.400 -0.135 0.000 2.228 195 K HA 0.068 4.388 4.320 -0.000 0.000 0.202 195 K C 2.176 178.649 176.600 -0.211 0.000 1.051 195 K CA 0.257 56.465 56.287 -0.131 0.000 0.960 195 K CB 0.304 32.755 32.500 -0.082 0.000 0.743 195 K HN 0.137 nan 8.250 nan 0.000 0.458 196 I N 1.046 121.412 120.570 -0.341 0.000 2.394 196 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 196 I C 1.952 177.827 176.117 -0.404 0.000 1.136 196 I CA 1.087 62.029 61.300 -0.597 0.000 1.425 196 I CB -0.029 37.315 38.000 -1.093 0.000 1.079 196 I HN 0.093 nan 8.210 nan 0.000 0.425 197 L N 0.527 121.581 121.223 -0.281 0.000 2.313 197 L HA -0.124 4.216 4.340 -0.000 0.000 0.214 197 L C 1.457 178.273 176.870 -0.091 0.000 1.119 197 L CA 0.846 55.589 54.840 -0.161 0.000 0.809 197 L CB -0.312 41.669 42.059 -0.131 0.000 0.933 197 L HN 0.407 nan 8.230 nan 0.000 0.449 198 D N -3.271 117.064 120.400 -0.108 0.000 2.479 198 D HA -0.024 4.616 4.640 -0.000 0.000 0.218 198 D C 0.526 176.759 176.300 -0.111 0.000 1.177 198 D CA -0.198 53.757 54.000 -0.075 0.000 0.830 198 D CB -0.008 40.756 40.800 -0.060 0.000 1.014 198 D HN -0.039 nan 8.370 nan 0.000 0.503 199 N N -0.376 118.228 118.700 -0.159 0.000 2.936 199 N HA -0.222 4.518 4.740 -0.000 0.000 0.236 199 N C 0.886 176.296 175.510 -0.166 0.000 0.930 199 N CA 1.278 54.198 53.050 -0.217 0.000 0.966 199 N CB -1.818 36.450 38.487 -0.366 0.000 1.090 199 N HN 0.398 nan 8.380 nan 0.000 0.592 200 S N -0.437 115.190 115.700 -0.123 0.000 2.607 200 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 200 S C 1.870 176.431 174.600 -0.066 0.000 0.969 200 S CA 0.473 58.621 58.200 -0.087 0.000 0.927 200 S CB -0.662 62.497 63.200 -0.067 0.000 0.772 200 S HN 0.528 nan 8.310 nan 0.000 0.533 201 I N -0.458 120.067 120.570 -0.074 0.000 2.335 201 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 201 I C 2.254 178.385 176.117 0.024 0.000 1.129 201 I CA 1.220 62.519 61.300 -0.002 0.000 1.402 201 I CB -0.791 37.203 38.000 -0.010 0.000 1.069 201 I HN 0.204 nan 8.210 nan 0.000 0.424 202 I N 1.195 121.746 120.570 -0.031 0.000 2.248 202 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 202 I C 2.298 178.406 176.117 -0.016 0.000 1.107 202 I CA 1.524 62.806 61.300 -0.030 0.000 1.373 202 I CB -0.571 37.382 38.000 -0.078 0.000 1.055 202 I HN 0.449 nan 8.210 nan 0.000 0.418 203 R N 0.000 120.486 120.500 -0.024 0.000 2.786 203 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 203 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 203 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535